Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/102184/Gau-27811.inp" -scrdir="/home/scan-user-1/run/102184/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 27812. 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 17-Nov-2014 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.8292850.cx1b/rwf ---------------------------------------------------------------------- # opt=tight b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine scf=conver=9 ---------------------------------------------------------------------- 1/7=10,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,6=9,38=5/2; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------ N+ opt ------ Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -1.54 0.20126 0. H -1.89667 -0.30483 0.87267 H -1.89665 1.21007 0.00196 H -1.89667 -0.30145 -0.87463 C 0.51332 -1.25069 0. H 0.15633 -1.7552 -0.87346 H 1.58332 -1.25071 -0.00038 H 0.15695 -1.75498 0.87384 C 0.51334 0.92719 1.2574 H 1.58334 0.92696 1.25753 H 0.1569 1.93608 1.25728 H 0.15646 0.42294 2.13106 C 0.51334 0.92719 -1.2574 H 0.15653 1.93595 -1.2575 H 1.58334 0.92735 -1.25731 H 0.15683 0.42268 -2.13106 N 0. 0.20124 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) 59.8889 estimate D2E/DX2 ! ! D2 D(2,1,17,9) -60.1111 estimate D2E/DX2 ! ! D3 D(2,1,17,13) 179.8889 estimate D2E/DX2 ! ! D4 D(3,1,17,5) 179.8889 estimate D2E/DX2 ! ! D5 D(3,1,17,9) 59.8889 estimate D2E/DX2 ! ! D6 D(3,1,17,13) -60.1111 estimate D2E/DX2 ! ! D7 D(4,1,17,5) -60.1111 estimate D2E/DX2 ! ! D8 D(4,1,17,9) 179.8889 estimate D2E/DX2 ! ! D9 D(4,1,17,13) 59.8889 estimate D2E/DX2 ! ! D10 D(6,5,17,1) 59.9786 estimate D2E/DX2 ! ! D11 D(6,5,17,9) 179.9785 estimate D2E/DX2 ! ! D12 D(6,5,17,13) -60.0214 estimate D2E/DX2 ! ! D13 D(7,5,17,1) 179.9786 estimate D2E/DX2 ! ! D14 D(7,5,17,9) -60.0214 estimate D2E/DX2 ! ! D15 D(7,5,17,13) 59.9786 estimate D2E/DX2 ! ! D16 D(8,5,17,1) -60.0214 estimate D2E/DX2 ! ! D17 D(8,5,17,9) 59.9786 estimate D2E/DX2 ! ! D18 D(8,5,17,13) 179.9786 estimate D2E/DX2 ! ! D19 D(10,9,17,1) 179.9855 estimate D2E/DX2 ! ! D20 D(10,9,17,5) 59.9855 estimate D2E/DX2 ! ! D21 D(10,9,17,13) -60.0145 estimate D2E/DX2 ! ! D22 D(11,9,17,1) -60.0145 estimate D2E/DX2 ! ! D23 D(11,9,17,5) 179.9855 estimate D2E/DX2 ! ! D24 D(11,9,17,13) 59.9855 estimate D2E/DX2 ! ! D25 D(12,9,17,1) 59.9855 estimate D2E/DX2 ! ! D26 D(12,9,17,5) -60.0145 estimate D2E/DX2 ! ! D27 D(12,9,17,13) 179.9855 estimate D2E/DX2 ! ! D28 D(14,13,17,1) 59.9888 estimate D2E/DX2 ! ! D29 D(14,13,17,5) 179.9888 estimate D2E/DX2 ! ! D30 D(14,13,17,9) -60.0112 estimate D2E/DX2 ! ! D31 D(15,13,17,1) 179.9888 estimate D2E/DX2 ! ! D32 D(15,13,17,5) -60.0112 estimate D2E/DX2 ! ! D33 D(15,13,17,9) 59.9888 estimate D2E/DX2 ! ! D34 D(16,13,17,1) -60.0112 estimate D2E/DX2 ! ! D35 D(16,13,17,5) 59.9888 estimate D2E/DX2 ! ! D36 D(16,13,17,9) 179.9888 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 -1.540000 0.201257 0.000000 2 1 0 -1.896673 -0.304834 0.872672 3 1 0 -1.896654 1.210066 0.001956 4 1 0 -1.896673 -0.301446 -0.874628 5 6 0 0.513316 -1.250694 0.000000 6 1 0 0.156334 -1.755201 -0.873463 7 1 0 1.583316 -1.250706 -0.000377 8 1 0 0.156951 -1.754983 0.873840 9 6 0 0.513342 0.927195 1.257405 10 1 0 1.583342 0.926960 1.257532 11 1 0 0.156896 1.936078 1.257277 12 1 0 0.156461 0.422943 2.131056 13 6 0 0.513342 0.927195 -1.257405 14 1 0 0.156527 1.935948 -1.257504 15 1 0 1.583342 0.927352 -1.257306 16 1 0 0.156831 0.422682 -2.131056 17 7 0 0.000000 0.201238 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 H 1.070000 1.747303 1.747303 0.000000 5 C 2.514810 2.732078 3.444313 2.733878 0.000000 6 H 2.732804 3.060619 3.711324 2.515600 1.070000 7 H 3.444314 3.710419 4.262111 3.711567 1.070000 8 H 2.733152 2.514022 3.710659 3.063867 1.070000 9 C 2.514809 2.733878 2.732078 3.444313 2.514809 10 H 3.444314 3.711595 3.710390 4.262112 2.732860 11 H 2.733095 3.063781 2.513960 3.710617 3.444314 12 H 2.732860 2.515661 3.060704 3.711366 2.733095 13 C 2.514809 3.444313 2.733878 2.732078 2.514809 14 H 2.732886 3.711385 2.515689 3.060744 3.444314 15 H 3.444314 4.262111 3.711609 3.710377 2.733068 16 H 2.733069 3.710598 3.063742 2.513931 2.732887 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 3.444314 2.733151 2.732804 0.000000 10 H 3.710994 2.514870 3.061802 1.070000 0.000000 11 H 4.262112 3.711060 3.710925 1.070000 1.747303 12 H 3.710990 3.062683 2.514748 1.070000 1.747303 13 C 2.733151 2.732803 3.444314 2.514810 2.733095 14 H 3.711073 3.710911 4.262112 2.733069 3.062559 15 H 3.062642 2.514718 3.710970 2.732887 2.514839 16 H 2.514899 3.061843 3.711015 3.444315 3.711033 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 2.732861 3.444315 0.000000 14 H 2.514781 3.711000 1.070000 0.000000 15 H 3.061929 3.710986 1.070000 1.747303 0.000000 16 H 3.710953 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 0.632899 1.403912 -0.008301 2 1 0 1.229338 1.521064 -0.888889 3 1 0 -0.140124 2.143688 -0.000080 4 1 0 1.249225 1.522430 0.858299 5 6 0 1.112540 -1.064725 -0.014646 6 1 0 1.730621 -0.946668 0.850766 7 1 0 0.672803 -2.040171 -0.008501 8 1 0 1.707194 -0.947114 -0.896380 9 6 0 -0.889253 -0.169574 -1.245823 10 1 0 -1.328795 -1.145111 -1.240185 11 1 0 -1.662403 0.570043 -1.235517 12 1 0 -0.294419 -0.051476 -2.127370 13 6 0 -0.856186 -0.169613 1.268770 14 1 0 -1.629065 0.570287 1.279043 15 1 0 -1.296085 -1.144988 1.274441 16 1 0 -0.238291 -0.051986 2.134373 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 210.8242936092 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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -214.175559600 A.U. after 12 cycles NFock= 12 Conv=0.94D-09 -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 -10.40918 -10.40918 -10.40918 -10.40916 Alpha occ. eigenvalues -- -1.17609 -0.92245 -0.92245 -0.92245 -0.81420 Alpha occ. eigenvalues -- -0.69461 -0.69461 -0.69461 -0.62283 -0.62283 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 -0.00421 -0.00421 Alpha virt. eigenvalues -- -0.00224 -0.00224 -0.00224 0.04390 0.04390 Alpha virt. eigenvalues -- 0.04390 0.28362 0.28362 0.28362 0.29125 Alpha virt. eigenvalues -- 0.29126 0.35879 0.45574 0.45574 0.45574 Alpha virt. eigenvalues -- 0.55071 0.55071 0.55071 0.63064 0.63064 Alpha virt. eigenvalues -- 0.63064 0.67941 0.67941 0.67941 0.68891 Alpha virt. eigenvalues -- 0.73890 0.74434 0.74434 0.74434 0.75233 Alpha virt. eigenvalues -- 0.75233 0.79521 0.79521 0.79521 1.04327 Alpha virt. eigenvalues -- 1.04327 1.25415 1.25415 1.25415 1.28720 Alpha virt. eigenvalues -- 1.28720 1.28720 1.56840 1.58956 1.58956 Alpha virt. eigenvalues -- 1.58956 1.63148 1.63148 1.66321 1.66322 Alpha virt. eigenvalues -- 1.66322 1.84098 1.84098 1.84098 1.84821 Alpha virt. eigenvalues -- 1.89539 1.89539 1.89539 1.89767 1.94452 Alpha virt. eigenvalues -- 1.94453 1.95061 1.95061 1.95061 2.12428 Alpha virt. eigenvalues -- 2.12428 2.12428 2.22158 2.22158 2.22158 Alpha virt. eigenvalues -- 2.40682 2.40682 2.44533 2.44533 2.44533 Alpha virt. eigenvalues -- 2.50330 2.51642 2.51642 2.51642 2.70666 Alpha virt. eigenvalues -- 2.70666 2.70666 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 3.26952 Alpha virt. eigenvalues -- 3.26952 3.26952 3.35691 3.35691 3.92047 Alpha virt. eigenvalues -- 4.28930 4.32960 4.32960 4.32960 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.904599 0.392626 0.392625 0.392626 -0.041132 -0.002397 2 H 0.392626 0.496427 -0.024314 -0.024314 -0.002405 -0.000332 3 H 0.392625 -0.024314 0.496429 -0.024314 0.003393 0.000004 4 H 0.392626 -0.024314 -0.024314 0.496428 -0.002402 0.002699 5 C -0.041132 -0.002405 0.003393 -0.002402 4.904574 0.392627 6 H -0.002397 -0.000332 0.000004 0.002699 0.392627 0.496435 7 H 0.003393 0.000004 -0.000165 0.000003 0.392626 -0.024316 8 H -0.002411 0.002707 0.000004 -0.000328 0.392625 -0.024316 9 C -0.041133 -0.002402 -0.002406 0.003393 -0.041129 0.003393 10 H 0.003393 0.000003 0.000004 -0.000165 -0.002402 0.000004 11 H -0.002411 -0.000329 0.002708 0.000004 0.003393 -0.000165 12 H -0.002396 0.002698 -0.000332 0.000004 -0.002405 0.000004 13 C -0.041132 0.003393 -0.002402 -0.002406 -0.041132 -0.002405 14 H -0.002397 0.000004 0.002698 -0.000332 0.003393 0.000004 15 H 0.003393 -0.000165 0.000003 0.000004 -0.002406 -0.000330 16 H -0.002411 0.000004 -0.000329 0.002708 -0.002402 0.002703 17 N 0.240167 -0.026904 -0.026904 -0.026903 0.240162 -0.026906 7 8 9 10 11 12 1 C 0.003393 -0.002411 -0.041133 0.003393 -0.002411 -0.002396 2 H 0.000004 0.002707 -0.002402 0.000003 -0.000329 0.002698 3 H -0.000165 0.000004 -0.002406 0.000004 0.002708 -0.000332 4 H 0.000003 -0.000328 0.003393 -0.000165 0.000004 0.000004 5 C 0.392626 0.392625 -0.041129 -0.002402 0.003393 -0.002405 6 H -0.024316 -0.024316 0.003393 0.000004 -0.000165 0.000004 7 H 0.496434 -0.024314 -0.002406 0.002702 0.000004 -0.000330 8 H -0.024314 0.496436 -0.002403 -0.000331 0.000004 0.002703 9 C -0.002406 -0.002403 4.904603 0.392625 0.392625 0.392626 10 H 0.002702 -0.000331 0.392625 0.496428 -0.024313 -0.024316 11 H 0.000004 0.000004 0.392625 -0.024313 0.496426 -0.024313 12 H -0.000330 0.002703 0.392626 -0.024316 -0.024313 0.496426 13 C -0.002403 0.003393 -0.041133 -0.002405 -0.002403 0.003393 14 H 0.000004 -0.000165 -0.002405 -0.000330 0.002703 0.000004 15 H 0.002703 0.000004 -0.002402 0.002703 -0.000331 0.000004 16 H -0.000331 0.000004 0.003393 0.000004 0.000004 -0.000165 17 N -0.026902 -0.026902 0.240170 -0.026904 -0.026900 -0.026906 13 14 15 16 17 1 C -0.041132 -0.002397 0.003393 -0.002411 0.240167 2 H 0.003393 0.000004 -0.000165 0.000004 -0.026904 3 H -0.002402 0.002698 0.000003 -0.000329 -0.026904 4 H -0.002406 -0.000332 0.000004 0.002708 -0.026903 5 C -0.041132 0.003393 -0.002406 -0.002402 0.240162 6 H -0.002405 0.000004 -0.000330 0.002703 -0.026906 7 H -0.002403 0.000004 0.002703 -0.000331 -0.026902 8 H 0.003393 -0.000165 0.000004 0.000004 -0.026902 9 C -0.041133 -0.002405 -0.002402 0.003393 0.240170 10 H -0.002405 -0.000330 0.002703 0.000004 -0.026904 11 H -0.002403 0.002703 -0.000331 0.000004 -0.026900 12 H 0.003393 0.000004 0.000004 -0.000165 -0.026906 13 C 4.904608 0.392626 0.392625 0.392625 0.240169 14 H 0.392626 0.496424 -0.024314 -0.024313 -0.026905 15 H 0.392625 -0.024314 0.496427 -0.024314 -0.026904 16 H 0.392625 -0.024313 -0.024314 0.496427 -0.026902 17 N 0.240169 -0.026905 -0.026904 -0.026902 6.781736 Mulliken charges: 1 1 C -0.195002 2 H 0.183298 3 H 0.183297 4 H 0.183297 5 C -0.194976 6 H 0.183294 7 H 0.183291 8 H 0.183290 9 C -0.195010 10 H 0.183299 11 H 0.183296 12 H 0.183302 13 C -0.195011 14 H 0.183300 15 H 0.183299 16 H 0.183298 17 N -0.419562 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.354890 5 C 0.354899 9 C 0.354887 13 C 0.354886 17 N -0.419562 Electronic spatial extent (au): = 457.7302 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.4229 YY= -25.4229 ZZ= -25.4229 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.2043 YYY= 1.0583 ZZZ= 0.0778 XYY= 1.6784 XXY= -0.6921 XXZ= -0.0552 XZZ= -1.8830 YZZ= -0.3661 YYZ= -0.0225 XYZ= 0.0059 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -181.8828 YYYY= -172.5998 ZZZZ= -173.2859 XXXY= -3.5452 XXXZ= 0.2229 YYYX= 1.6710 YYYZ= -0.0261 ZZZX= -0.1144 ZZZY= -0.0666 XXYY= -55.4789 XXZZ= -54.7926 YYZZ= -64.0757 XXYZ= 0.0927 YYXZ= -0.1085 ZZXY= 1.8743 N-N= 2.108242936092D+02 E-N=-9.072956304044D+02 KE= 2.121355825099D+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 0.022786212 -0.000001840 0.000000577 2 1 -0.001766126 -0.007361777 0.012708449 3 1 -0.001762402 0.014687768 0.000020524 4 1 -0.001765860 -0.007325968 -0.012728936 5 6 -0.007591492 0.021487585 -0.000006076 6 1 -0.006340517 -0.004108089 -0.012715000 7 1 0.014431941 0.003232476 -0.000006018 8 1 -0.006330890 -0.004104216 0.012719998 9 6 -0.007597133 -0.010736967 -0.018600639 10 1 0.014434249 -0.001619143 -0.002795127 11 1 -0.006331539 0.013068979 -0.002800454 12 1 -0.006337728 -0.008955630 0.009921757 13 6 -0.007597887 -0.010732041 0.018607116 14 1 -0.006338591 0.013070052 0.002794980 15 1 0.014435172 -0.001611191 0.002798993 16 1 -0.006331550 -0.008959571 -0.009920063 17 7 0.000004142 -0.000030425 -0.000000081 ------------------------------------------------------------------- Cartesian Forces: Max 0.022786212 RMS 0.009601938 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017507314 RMS 0.006967001 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=-1.21091905D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03879661 RMS(Int)= 0.00033591 Iteration 2 RMS(Cart)= 0.00044863 RMS(Int)= 0.00010723 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00010723 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01444 0.00000 0.03755 0.03755 2.05956 R2 2.02201 0.01444 0.00000 0.03755 0.03755 2.05956 R3 2.02201 0.01443 0.00000 0.03755 0.03755 2.05956 R4 2.91018 -0.01749 0.00000 -0.05884 -0.05884 2.85134 R5 2.02201 0.01443 0.00000 0.03754 0.03754 2.05955 R6 2.02201 0.01443 0.00000 0.03754 0.03754 2.05955 R7 2.02201 0.01443 0.00000 0.03754 0.03754 2.05955 R8 2.91018 -0.01751 0.00000 -0.05889 -0.05889 2.85129 R9 2.02201 0.01443 0.00000 0.03755 0.03755 2.05956 R10 2.02201 0.01443 0.00000 0.03754 0.03754 2.05955 R11 2.02201 0.01444 0.00000 0.03755 0.03755 2.05956 R12 2.91018 -0.01748 0.00000 -0.05881 -0.05881 2.85137 R13 2.02201 0.01444 0.00000 0.03755 0.03755 2.05956 R14 2.02201 0.01444 0.00000 0.03755 0.03755 2.05956 R15 2.02201 0.01443 0.00000 0.03755 0.03755 2.05955 R16 2.91018 -0.01749 0.00000 -0.05882 -0.05882 2.85136 A1 1.91063 0.00327 0.00000 0.01899 0.01878 1.92942 A2 1.91063 0.00327 0.00000 0.01898 0.01878 1.92941 A3 1.91063 -0.00326 0.00000 -0.01896 -0.01916 1.89147 A4 1.91063 0.00327 0.00000 0.01898 0.01878 1.92941 A5 1.91063 -0.00327 0.00000 -0.01902 -0.01921 1.89142 A6 1.91063 -0.00327 0.00000 -0.01897 -0.01916 1.89147 A7 1.91063 0.00327 0.00000 0.01900 0.01880 1.92943 A8 1.91063 0.00327 0.00000 0.01900 0.01880 1.92943 A9 1.91063 -0.00327 0.00000 -0.01902 -0.01921 1.89142 A10 1.91063 0.00327 0.00000 0.01900 0.01880 1.92943 A11 1.91063 -0.00327 0.00000 -0.01897 -0.01916 1.89147 A12 1.91063 -0.00327 0.00000 -0.01902 -0.01921 1.89142 A13 1.91063 0.00327 0.00000 0.01898 0.01878 1.92941 A14 1.91063 0.00327 0.00000 0.01897 0.01877 1.92940 A15 1.91063 -0.00327 0.00000 -0.01897 -0.01917 1.89146 A16 1.91063 0.00327 0.00000 0.01898 0.01877 1.92941 A17 1.91063 -0.00327 0.00000 -0.01899 -0.01918 1.89145 A18 1.91063 -0.00326 0.00000 -0.01897 -0.01916 1.89147 A19 1.91063 0.00327 0.00000 0.01898 0.01877 1.92941 A20 1.91063 0.00327 0.00000 0.01897 0.01877 1.92940 A21 1.91063 -0.00327 0.00000 -0.01897 -0.01917 1.89147 A22 1.91063 0.00327 0.00000 0.01898 0.01877 1.92941 A23 1.91063 -0.00327 0.00000 -0.01897 -0.01916 1.89147 A24 1.91063 -0.00327 0.00000 -0.01898 -0.01917 1.89146 A25 1.91063 0.00000 0.00000 0.00001 0.00001 1.91065 A26 1.91063 0.00000 0.00000 -0.00002 -0.00002 1.91061 A27 1.91063 0.00000 0.00000 -0.00002 -0.00002 1.91061 A28 1.91063 0.00000 0.00000 0.00003 0.00003 1.91066 A29 1.91063 0.00000 0.00000 0.00002 0.00002 1.91065 A30 1.91063 0.00000 0.00000 -0.00002 -0.00002 1.91062 D1 1.04526 0.00001 0.00000 0.00036 0.00036 1.04562 D2 -1.04914 0.00000 0.00000 0.00033 0.00033 -1.04881 D3 3.13965 0.00001 0.00000 0.00038 0.00038 3.14003 D4 3.13965 0.00001 0.00000 0.00035 0.00035 3.14001 D5 1.04526 0.00000 0.00000 0.00032 0.00032 1.04558 D6 -1.04914 0.00001 0.00000 0.00037 0.00037 -1.04876 D7 -1.04914 0.00000 0.00000 0.00034 0.00034 -1.04879 D8 3.13965 0.00000 0.00000 0.00031 0.00031 3.13996 D9 1.04526 0.00001 0.00000 0.00036 0.00036 1.04562 D10 1.04682 0.00000 0.00000 -0.00003 -0.00003 1.04680 D11 3.14122 0.00000 0.00000 -0.00003 -0.00003 3.14119 D12 -1.04757 0.00000 0.00000 -0.00002 -0.00002 -1.04759 D13 3.14122 0.00000 0.00000 -0.00002 -0.00002 3.14120 D14 -1.04757 0.00000 0.00000 -0.00002 -0.00002 -1.04759 D15 1.04682 0.00000 0.00000 -0.00001 -0.00001 1.04682 D16 -1.04757 0.00000 0.00000 0.00000 0.00000 -1.04758 D17 1.04682 0.00000 0.00000 -0.00001 -0.00001 1.04682 D18 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D19 3.14134 0.00000 0.00000 0.00000 0.00000 3.14134 D20 1.04694 0.00000 0.00000 -0.00002 -0.00002 1.04692 D21 -1.04745 0.00000 0.00000 -0.00005 -0.00005 -1.04750 D22 -1.04745 0.00000 0.00000 0.00000 0.00000 -1.04745 D23 3.14134 0.00000 0.00000 -0.00002 -0.00002 3.14132 D24 1.04694 0.00000 0.00000 -0.00005 -0.00005 1.04689 D25 1.04694 0.00000 0.00000 0.00000 0.00000 1.04695 D26 -1.04745 0.00000 0.00000 -0.00002 -0.00002 -1.04747 D27 3.14134 0.00000 0.00000 -0.00005 -0.00005 3.14129 D28 1.04700 0.00000 0.00000 -0.00007 -0.00007 1.04693 D29 3.14140 0.00000 0.00000 -0.00006 -0.00006 3.14134 D30 -1.04739 0.00000 0.00000 -0.00002 -0.00002 -1.04741 D31 3.14140 0.00000 0.00000 -0.00007 -0.00007 3.14133 D32 -1.04739 0.00000 0.00000 -0.00005 -0.00005 -1.04744 D33 1.04700 0.00000 0.00000 -0.00001 -0.00001 1.04699 D34 -1.04739 0.00000 0.00000 -0.00007 -0.00007 -1.04746 D35 1.04700 0.00000 0.00000 -0.00005 -0.00005 1.04695 D36 3.14140 0.00000 0.00000 -0.00001 -0.00001 3.14139 Item Value Threshold Converged? Maximum Force 0.017507 0.000015 NO RMS Force 0.006967 0.000010 NO Maximum Displacement 0.094909 0.000060 NO RMS Displacement 0.039165 0.000040 NO Predicted change in Energy=-6.293149D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.508849 0.201243 0.000004 2 1 0 -1.852402 -0.317345 0.894910 3 1 0 -1.852303 1.235583 0.001677 4 1 0 -1.852398 -0.314444 -0.896579 5 6 0 0.502944 -1.221351 -0.000043 6 1 0 0.129506 -1.717661 -0.895605 7 1 0 1.592610 -1.200483 -0.000447 8 1 0 0.130165 -1.717485 0.895889 9 6 0 0.502962 0.912484 1.232008 10 1 0 1.592633 0.901795 1.214069 11 1 0 0.130113 1.936427 1.213770 12 1 0 0.129654 0.385040 2.109655 13 6 0 0.502960 0.912547 -1.231964 14 1 0 0.129679 1.936342 -1.213952 15 1 0 1.592632 0.902321 -1.213765 16 1 0 0.130080 0.384837 -2.109630 17 7 0 0.000016 0.201201 0.000003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089871 0.000000 3 H 1.089872 1.791494 0.000000 4 H 1.089871 1.791491 1.791493 0.000000 5 C 2.463957 2.676905 3.403486 2.678413 0.000000 6 H 2.677408 3.015756 3.668014 2.428366 1.089867 7 H 3.403511 3.667383 4.219223 3.668269 1.089866 8 H 2.677778 2.427130 3.667479 3.018613 1.089866 9 C 2.463957 2.678405 2.676823 3.403521 2.463981 10 H 3.403515 3.668300 3.667273 4.219278 2.677544 11 H 2.677740 3.018531 2.426999 3.667471 3.403514 12 H 2.677518 2.428476 3.015816 3.668140 2.677809 13 C 2.463955 3.403521 2.678336 2.676883 2.463971 14 H 2.677505 3.668113 2.428388 3.015857 3.403517 15 H 3.403517 4.219283 3.668233 3.667336 2.677784 16 H 2.677751 3.667500 3.018481 2.427078 2.677541 17 N 1.508865 2.121603 2.121564 2.121600 1.508838 6 7 8 9 10 6 H 0.000000 7 H 1.791496 0.000000 8 H 1.791494 1.791495 0.000000 9 C 3.403508 2.677854 2.677441 0.000000 10 H 3.667835 2.427884 3.016733 1.089871 0.000000 11 H 4.219221 3.667891 3.667714 1.089867 1.791487 12 H 3.667825 3.017723 2.427723 1.089872 1.791484 13 C 2.677798 2.677474 3.403499 2.463971 2.677793 14 H 3.667845 3.667756 4.219228 2.677750 3.017583 15 H 3.017660 2.427741 3.667811 2.677553 2.427834 16 H 2.427830 3.016768 3.667821 3.403527 3.667871 17 N 2.121536 2.121573 2.121534 1.508878 2.121607 11 12 13 14 15 11 H 0.000000 12 H 1.791483 0.000000 13 C 2.677491 3.403533 0.000000 14 H 2.427722 3.667820 1.089871 0.000000 15 H 3.016830 3.667834 1.089872 1.791488 0.000000 16 H 3.667754 4.219285 1.089869 1.791482 1.791486 17 N 2.121595 2.121611 1.508876 2.121607 2.121610 16 17 16 H 0.000000 17 N 2.121601 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 0.035711 -0.239179 -1.489348 2 1 0 -0.518348 -1.152843 -1.703954 3 1 0 -0.426655 0.614025 -1.985414 4 1 0 1.076507 -0.342028 -1.795917 5 6 0 0.633182 -1.169628 0.712556 6 1 0 1.664989 -1.260659 0.373592 7 1 0 0.598282 -0.978380 1.784943 8 1 0 0.068718 -2.068668 0.465742 9 6 0 -1.432101 0.148543 0.451343 10 1 0 -1.437068 0.319988 1.527632 11 1 0 -1.871318 0.996940 -0.073177 12 1 0 -1.966063 -0.769828 0.207829 13 6 0 0.763206 1.260268 0.325448 14 1 0 0.291770 2.092111 -0.197623 15 1 0 0.725832 1.415815 1.403516 16 1 0 1.793294 1.133675 -0.007279 17 7 0 0.000011 -0.000024 0.000016 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6303981 4.6303810 4.6303439 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 213.3530026849 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= 0.633176 0.562565 -0.455318 0.274398 Ang= 101.43 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -214.181107192 A.U. after 11 cycles NFock= 11 Conv=0.42D-09 -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 0.002544959 0.000003496 -0.000001338 2 1 -0.001396297 0.000199835 -0.000331439 3 1 -0.001400216 -0.000388434 -0.000007766 4 1 -0.001399829 0.000187015 0.000337267 5 6 -0.000853272 0.002395848 -0.000006194 6 1 0.000649315 -0.001256533 0.000332462 7 1 0.000102839 -0.001445863 0.000001164 8 1 0.000649410 -0.001257055 -0.000334403 9 6 -0.000850472 -0.001211194 -0.002077813 10 1 0.000102372 0.000721605 0.001251295 11 1 0.000647182 0.000336641 0.001251311 12 1 0.000644758 0.000914733 0.000915660 13 6 -0.000846793 -0.001197318 0.002084350 14 1 0.000647970 0.000334012 -0.001248346 15 1 0.000099389 0.000722104 -0.001250730 16 1 0.000651075 0.000914166 -0.000913571 17 7 0.000007609 0.000026941 -0.000001909 ------------------------------------------------------------------- Cartesian Forces: Max 0.002544959 RMS 0.001001558 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001656943 RMS 0.000900370 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= -5.55D-03 DEPred=-6.29D-03 R= 8.82D-01 TightC=F SS= 1.41D+00 RLast= 1.99D-01 DXNew= 5.0454D-01 5.9559D-01 Trust test= 8.82D-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 0.04733 Eigenvalues --- 0.04733 0.04734 0.05919 0.05919 0.05919 Eigenvalues --- 0.05919 0.05919 0.05919 0.05919 0.05919 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 0.17410 0.28519 Eigenvalues --- 0.28519 0.28519 0.30319 0.36400 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=-2.42550752D-04 EMin= 2.29999953D-03 Quartic linear search produced a step of -0.07903. Iteration 1 RMS(Cart)= 0.00805318 RMS(Int)= 0.00002889 Iteration 2 RMS(Cart)= 0.00002554 RMS(Int)= 0.00001239 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001239 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05956 0.00007 -0.00297 0.00409 0.00112 2.06068 R2 2.05956 0.00007 -0.00297 0.00408 0.00111 2.06067 R3 2.05956 0.00007 -0.00297 0.00409 0.00112 2.06068 R4 2.85134 0.00165 0.00465 -0.00084 0.00381 2.85515 R5 2.05955 0.00008 -0.00297 0.00409 0.00112 2.06067 R6 2.05955 0.00008 -0.00297 0.00409 0.00112 2.06067 R7 2.05955 0.00008 -0.00297 0.00409 0.00112 2.06067 R8 2.85129 0.00166 0.00465 -0.00083 0.00383 2.85512 R9 2.05956 0.00008 -0.00297 0.00409 0.00112 2.06068 R10 2.05955 0.00007 -0.00297 0.00409 0.00112 2.06067 R11 2.05956 0.00007 -0.00297 0.00408 0.00112 2.06068 R12 2.85137 0.00163 0.00465 -0.00089 0.00376 2.85512 R13 2.05956 0.00007 -0.00297 0.00408 0.00111 2.06067 R14 2.05956 0.00007 -0.00297 0.00408 0.00111 2.06067 R15 2.05955 0.00007 -0.00297 0.00408 0.00111 2.06067 R16 2.85136 0.00163 0.00465 -0.00090 0.00375 2.85511 A1 1.92942 -0.00149 -0.00148 -0.00657 -0.00808 1.92134 A2 1.92941 -0.00149 -0.00148 -0.00657 -0.00807 1.92134 A3 1.89147 0.00155 0.00151 0.00682 0.00831 1.89978 A4 1.92941 -0.00149 -0.00148 -0.00656 -0.00807 1.92134 A5 1.89142 0.00156 0.00152 0.00687 0.00837 1.89979 A6 1.89147 0.00156 0.00151 0.00687 0.00836 1.89983 A7 1.92943 -0.00149 -0.00149 -0.00657 -0.00808 1.92136 A8 1.92943 -0.00149 -0.00149 -0.00656 -0.00807 1.92136 A9 1.89142 0.00156 0.00152 0.00687 0.00837 1.89979 A10 1.92943 -0.00149 -0.00149 -0.00658 -0.00809 1.92135 A11 1.89147 0.00155 0.00151 0.00682 0.00831 1.89978 A12 1.89142 0.00156 0.00152 0.00687 0.00837 1.89979 A13 1.92941 -0.00149 -0.00148 -0.00655 -0.00806 1.92136 A14 1.92940 -0.00149 -0.00148 -0.00654 -0.00804 1.92136 A15 1.89146 0.00155 0.00151 0.00683 0.00832 1.89979 A16 1.92941 -0.00149 -0.00148 -0.00655 -0.00805 1.92135 A17 1.89145 0.00155 0.00152 0.00683 0.00832 1.89978 A18 1.89147 0.00155 0.00151 0.00682 0.00832 1.89979 A19 1.92941 -0.00149 -0.00148 -0.00654 -0.00805 1.92136 A20 1.92940 -0.00148 -0.00148 -0.00653 -0.00803 1.92137 A21 1.89147 0.00155 0.00151 0.00682 0.00831 1.89978 A22 1.92941 -0.00149 -0.00148 -0.00656 -0.00807 1.92134 A23 1.89147 0.00155 0.00151 0.00684 0.00833 1.89980 A24 1.89146 0.00155 0.00152 0.00682 0.00831 1.89977 A25 1.91065 0.00000 0.00000 0.00000 -0.00001 1.91064 A26 1.91061 0.00000 0.00000 0.00000 0.00000 1.91061 A27 1.91061 0.00000 0.00000 0.00003 0.00003 1.91064 A28 1.91066 0.00000 0.00000 -0.00001 -0.00001 1.91065 A29 1.91065 0.00000 0.00000 -0.00002 -0.00002 1.91063 A30 1.91062 0.00000 0.00000 0.00001 0.00001 1.91063 D1 1.04562 0.00000 -0.00003 0.00183 0.00180 1.04742 D2 -1.04881 0.00001 -0.00003 0.00185 0.00182 -1.04698 D3 3.14003 0.00000 -0.00003 0.00182 0.00179 -3.14136 D4 3.14001 0.00000 -0.00003 0.00182 0.00179 -3.14139 D5 1.04558 0.00000 -0.00003 0.00184 0.00181 1.04739 D6 -1.04876 0.00000 -0.00003 0.00181 0.00178 -1.04698 D7 -1.04879 0.00001 -0.00003 0.00184 0.00182 -1.04698 D8 3.13996 0.00001 -0.00002 0.00186 0.00184 -3.14138 D9 1.04562 0.00000 -0.00003 0.00184 0.00181 1.04743 D10 1.04680 0.00000 0.00000 0.00001 0.00002 1.04681 D11 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 D12 -1.04759 0.00000 0.00000 0.00000 0.00000 -1.04759 D13 3.14120 0.00000 0.00000 0.00001 0.00001 3.14121 D14 -1.04759 0.00000 0.00000 -0.00001 -0.00001 -1.04760 D15 1.04682 0.00000 0.00000 -0.00001 -0.00001 1.04680 D16 -1.04758 0.00000 0.00000 -0.00001 -0.00001 -1.04759 D17 1.04682 0.00000 0.00000 -0.00003 -0.00003 1.04679 D18 3.14122 0.00000 0.00000 -0.00003 -0.00003 3.14119 D19 3.14134 0.00000 0.00000 -0.00016 -0.00016 3.14118 D20 1.04692 0.00000 0.00000 -0.00015 -0.00015 1.04677 D21 -1.04750 0.00000 0.00000 -0.00013 -0.00012 -1.04763 D22 -1.04745 0.00000 0.00000 -0.00017 -0.00017 -1.04761 D23 3.14132 0.00000 0.00000 -0.00015 -0.00015 3.14117 D24 1.04689 0.00000 0.00000 -0.00013 -0.00013 1.04677 D25 1.04695 0.00000 0.00000 -0.00017 -0.00017 1.04677 D26 -1.04747 0.00000 0.00000 -0.00016 -0.00016 -1.04763 D27 3.14129 0.00000 0.00000 -0.00014 -0.00013 3.14115 D28 1.04693 0.00000 0.00001 -0.00025 -0.00024 1.04669 D29 3.14134 0.00000 0.00000 -0.00025 -0.00024 3.14110 D30 -1.04741 0.00000 0.00000 -0.00026 -0.00026 -1.04767 D31 3.14133 0.00000 0.00001 -0.00024 -0.00023 3.14110 D32 -1.04744 0.00000 0.00000 -0.00024 -0.00023 -1.04768 D33 1.04699 0.00000 0.00000 -0.00026 -0.00026 1.04673 D34 -1.04746 0.00000 0.00001 -0.00026 -0.00025 -1.04771 D35 1.04695 0.00000 0.00000 -0.00026 -0.00025 1.04670 D36 3.14139 0.00000 0.00000 -0.00027 -0.00027 3.14111 Item Value Threshold Converged? Maximum Force 0.001657 0.000015 NO RMS Force 0.000900 0.000010 NO Maximum Displacement 0.020680 0.000060 NO RMS Displacement 0.008060 0.000040 NO Predicted change in Energy=-1.632805D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.510869 0.201273 0.000026 2 1 0 -1.863174 -0.314665 0.893782 3 1 0 -1.863157 1.233261 0.000003 4 1 0 -1.863263 -0.314739 -0.893653 5 6 0 0.503604 -1.223236 -0.000268 6 1 0 0.134209 -1.727346 -0.893871 7 1 0 1.593999 -1.211426 -0.000685 8 1 0 0.134904 -1.727431 0.893572 9 6 0 0.503646 0.913244 1.233729 10 1 0 1.594046 0.906941 1.223701 11 1 0 0.134969 1.939437 1.223432 12 1 0 0.134239 0.391453 2.117120 13 6 0 0.503632 0.913669 -1.233494 14 1 0 0.134192 1.939589 -1.223309 15 1 0 1.594028 0.908168 -1.223029 16 1 0 0.134984 0.391628 -2.117049 17 7 0 0.000012 0.201229 -0.000006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090463 0.000000 3 H 1.090462 1.787433 0.000000 4 H 1.090464 1.787434 1.787436 0.000000 5 C 2.467251 2.688208 3.411149 2.688040 0.000000 6 H 2.687919 3.030002 3.681532 2.446498 1.090462 7 H 3.411147 3.681888 4.234197 3.681590 1.090460 8 H 2.688287 2.447084 3.681903 3.030271 1.090459 9 C 2.467225 2.687967 2.688168 3.411152 2.467245 10 H 3.411136 3.681513 3.681871 4.234227 2.687902 11 H 2.688256 3.030219 2.447033 3.681887 3.411134 12 H 2.687867 2.446388 3.029920 3.681504 2.688304 13 C 2.467245 3.411141 2.688000 2.688247 2.467227 14 H 2.687847 3.681468 2.446384 3.029934 3.411122 15 H 3.411151 4.234201 3.681524 3.681963 2.688318 16 H 2.688322 3.681927 3.030317 2.447171 2.687830 17 N 1.510881 2.129898 2.129903 2.129934 1.510862 6 7 8 9 10 6 H 0.000000 7 H 1.787440 0.000000 8 H 1.787444 1.787433 0.000000 9 C 3.411141 2.688285 2.687907 0.000000 10 H 3.681672 2.446754 3.029521 1.090464 0.000000 11 H 4.234180 3.681735 3.681674 1.090459 1.787443 12 H 3.681763 3.030713 2.446781 1.090462 1.787446 13 C 2.688267 2.687889 3.411126 2.467223 2.688281 14 H 3.681704 3.681677 4.234173 2.688292 3.030741 15 H 3.030735 2.446795 3.681769 2.687865 2.446730 16 H 2.446675 3.029440 3.681610 3.411115 3.681714 17 N 2.129884 2.129881 2.129883 1.510866 2.129890 11 12 13 14 15 11 H 0.000000 12 H 1.787437 0.000000 13 C 2.687862 3.411125 0.000000 14 H 2.446741 3.681737 1.090459 0.000000 15 H 3.029446 3.681654 1.090460 1.787442 0.000000 16 H 3.681648 4.234169 1.090457 1.787444 1.787427 17 N 2.129879 2.129888 1.510860 2.129876 2.129891 16 17 16 H 0.000000 17 N 2.129869 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 -1.199677 -0.758956 -0.517201 2 1 0 -1.635502 -1.330326 0.302983 3 1 0 -1.927582 -0.045533 -0.904872 4 1 0 -0.875244 -1.431951 -1.311514 5 6 0 1.018629 -0.976061 0.540773 6 1 0 1.324362 -1.647323 -0.262372 7 1 0 1.879464 -0.418133 0.910615 8 1 0 0.564650 -1.545529 1.352382 9 6 0 -0.434103 0.937393 1.102520 10 1 0 0.438689 1.479149 1.468370 11 1 0 -1.168135 1.636998 0.701460 12 1 0 -0.876558 0.351792 1.909003 13 6 0 0.615150 0.797627 -1.126094 14 1 0 -0.128082 1.497777 -1.508846 15 1 0 1.478874 1.341237 -0.741943 16 1 0 0.924988 0.111840 -1.915267 17 7 0 0.000012 -0.000003 0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6102216 4.6101727 4.6101381 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 212.9401394559 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= 0.835499 0.283706 -0.455889 0.116695 Ang= 66.66 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -214.181269546 A.U. after 11 cycles NFock= 11 Conv=0.39D-09 -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 0.000679537 -0.000006649 -0.000003030 2 1 0.000019700 0.000107127 -0.000191201 3 1 0.000021426 -0.000220077 0.000002736 4 1 0.000025933 0.000117273 0.000194774 5 6 -0.000231921 0.000633545 0.000005900 6 1 0.000101077 0.000054926 0.000191617 7 1 -0.000211803 -0.000060143 -0.000003469 8 1 0.000097469 0.000061397 -0.000193621 9 6 -0.000223981 -0.000320991 -0.000557745 10 1 -0.000217702 0.000023619 0.000046290 11 1 0.000095430 -0.000195378 0.000047283 12 1 0.000104507 0.000137195 -0.000143730 13 6 -0.000225602 -0.000323083 0.000551512 14 1 0.000101548 -0.000194211 -0.000044957 15 1 -0.000220478 0.000022279 -0.000046658 16 1 0.000094116 0.000141445 0.000139162 17 7 -0.000009256 0.000021725 0.000005138 ------------------------------------------------------------------- Cartesian Forces: Max 0.000679537 RMS 0.000218722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000746596 RMS 0.000185815 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= -1.62D-04 DEPred=-1.63D-04 R= 9.94D-01 TightC=F SS= 1.41D+00 RLast= 4.14D-02 DXNew= 8.4853D-01 1.2427D-01 Trust test= 9.94D-01 RLast= 4.14D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.04734 Eigenvalues --- 0.04734 0.04734 0.05830 0.05830 0.05830 Eigenvalues --- 0.05830 0.05830 0.05830 0.05830 0.05831 Eigenvalues --- 0.14384 0.14384 0.15116 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.28519 Eigenvalues --- 0.28519 0.28519 0.34497 0.37206 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37236 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-5.10752274D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.98948 0.01052 Iteration 1 RMS(Cart)= 0.00097160 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06068 -0.00021 -0.00001 -0.00049 -0.00051 2.06017 R2 2.06067 -0.00022 -0.00001 -0.00050 -0.00051 2.06016 R3 2.06068 -0.00022 -0.00001 -0.00052 -0.00053 2.06015 R4 2.85515 -0.00075 -0.00004 -0.00246 -0.00250 2.85265 R5 2.06067 -0.00022 -0.00001 -0.00050 -0.00052 2.06016 R6 2.06067 -0.00021 -0.00001 -0.00049 -0.00050 2.06017 R7 2.06067 -0.00022 -0.00001 -0.00051 -0.00052 2.06015 R8 2.85512 -0.00073 -0.00004 -0.00241 -0.00245 2.85267 R9 2.06068 -0.00022 -0.00001 -0.00051 -0.00052 2.06016 R10 2.06067 -0.00022 -0.00001 -0.00050 -0.00051 2.06016 R11 2.06068 -0.00022 -0.00001 -0.00050 -0.00052 2.06016 R12 2.85512 -0.00074 -0.00004 -0.00245 -0.00249 2.85263 R13 2.06067 -0.00022 -0.00001 -0.00050 -0.00052 2.06015 R14 2.06067 -0.00022 -0.00001 -0.00051 -0.00052 2.06015 R15 2.06067 -0.00021 -0.00001 -0.00049 -0.00050 2.06016 R16 2.85511 -0.00074 -0.00004 -0.00243 -0.00247 2.85264 A1 1.92134 -0.00005 0.00008 -0.00068 -0.00060 1.92074 A2 1.92134 -0.00005 0.00008 -0.00070 -0.00061 1.92073 A3 1.89978 0.00006 -0.00009 0.00074 0.00065 1.90043 A4 1.92134 -0.00005 0.00008 -0.00070 -0.00062 1.92072 A5 1.89979 0.00006 -0.00009 0.00072 0.00064 1.90043 A6 1.89983 0.00005 -0.00009 0.00067 0.00058 1.90041 A7 1.92136 -0.00006 0.00008 -0.00074 -0.00066 1.92070 A8 1.92136 -0.00005 0.00008 -0.00069 -0.00061 1.92076 A9 1.89979 0.00006 -0.00009 0.00076 0.00067 1.90045 A10 1.92135 -0.00005 0.00009 -0.00071 -0.00062 1.92072 A11 1.89978 0.00006 -0.00009 0.00076 0.00067 1.90046 A12 1.89979 0.00005 -0.00009 0.00067 0.00059 1.90037 A13 1.92136 -0.00005 0.00008 -0.00068 -0.00059 1.92077 A14 1.92136 -0.00006 0.00008 -0.00073 -0.00065 1.92071 A15 1.89979 0.00005 -0.00009 0.00070 0.00061 1.90040 A16 1.92135 -0.00005 0.00008 -0.00069 -0.00061 1.92074 A17 1.89978 0.00005 -0.00009 0.00071 0.00062 1.90040 A18 1.89979 0.00006 -0.00009 0.00075 0.00066 1.90044 A19 1.92136 -0.00005 0.00008 -0.00071 -0.00062 1.92074 A20 1.92137 -0.00006 0.00008 -0.00070 -0.00062 1.92075 A21 1.89978 0.00005 -0.00009 0.00072 0.00063 1.90041 A22 1.92134 -0.00005 0.00008 -0.00070 -0.00062 1.92072 A23 1.89980 0.00005 -0.00009 0.00067 0.00059 1.90039 A24 1.89977 0.00006 -0.00009 0.00077 0.00069 1.90046 A25 1.91064 0.00000 0.00000 -0.00004 -0.00004 1.91061 A26 1.91061 0.00000 0.00000 0.00005 0.00005 1.91066 A27 1.91064 0.00000 0.00000 0.00001 0.00001 1.91065 A28 1.91065 0.00000 0.00000 -0.00004 -0.00004 1.91061 A29 1.91063 0.00000 0.00000 0.00000 0.00000 1.91064 A30 1.91063 0.00000 0.00000 0.00001 0.00001 1.91064 D1 1.04742 0.00000 -0.00002 -0.00079 -0.00081 1.04661 D2 -1.04698 0.00000 -0.00002 -0.00075 -0.00077 -1.04775 D3 -3.14136 0.00000 -0.00002 -0.00080 -0.00082 3.14101 D4 -3.14139 0.00000 -0.00002 -0.00075 -0.00077 3.14103 D5 1.04739 0.00000 -0.00002 -0.00071 -0.00073 1.04667 D6 -1.04698 0.00000 -0.00002 -0.00076 -0.00078 -1.04776 D7 -1.04698 0.00000 -0.00002 -0.00078 -0.00080 -1.04778 D8 -3.14138 0.00000 -0.00002 -0.00074 -0.00076 3.14104 D9 1.04743 0.00000 -0.00002 -0.00079 -0.00081 1.04662 D10 1.04681 0.00000 0.00000 -0.00001 -0.00001 1.04680 D11 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 D12 -1.04759 0.00000 0.00000 -0.00001 -0.00001 -1.04760 D13 3.14121 0.00000 0.00000 -0.00001 -0.00001 3.14119 D14 -1.04760 0.00000 0.00000 0.00000 0.00000 -1.04760 D15 1.04680 0.00000 0.00000 -0.00001 -0.00001 1.04679 D16 -1.04759 0.00000 0.00000 -0.00002 -0.00002 -1.04761 D17 1.04679 0.00000 0.00000 -0.00001 -0.00001 1.04678 D18 3.14119 0.00000 0.00000 -0.00002 -0.00002 3.14117 D19 3.14118 0.00000 0.00000 0.00046 0.00046 -3.14155 D20 1.04677 0.00000 0.00000 0.00050 0.00050 1.04727 D21 -1.04763 0.00000 0.00000 0.00051 0.00051 -1.04712 D22 -1.04761 0.00000 0.00000 0.00047 0.00047 -1.04714 D23 3.14117 0.00000 0.00000 0.00051 0.00051 -3.14150 D24 1.04677 0.00000 0.00000 0.00052 0.00053 1.04729 D25 1.04677 0.00000 0.00000 0.00049 0.00049 1.04727 D26 -1.04763 0.00000 0.00000 0.00053 0.00053 -1.04710 D27 3.14115 0.00000 0.00000 0.00054 0.00055 -3.14149 D28 1.04669 0.00001 0.00000 0.00104 0.00104 1.04773 D29 3.14110 0.00000 0.00000 0.00100 0.00101 -3.14108 D30 -1.04767 0.00000 0.00000 0.00096 0.00097 -1.04671 D31 3.14110 0.00000 0.00000 0.00100 0.00100 -3.14108 D32 -1.04768 0.00000 0.00000 0.00097 0.00097 -1.04671 D33 1.04673 0.00000 0.00000 0.00093 0.00093 1.04767 D34 -1.04771 0.00000 0.00000 0.00101 0.00101 -1.04670 D35 1.04670 0.00000 0.00000 0.00097 0.00098 1.04768 D36 3.14111 0.00000 0.00000 0.00093 0.00094 -3.14114 Item Value Threshold Converged? Maximum Force 0.000747 0.000015 NO RMS Force 0.000186 0.000010 NO Maximum Displacement 0.002460 0.000060 NO RMS Displacement 0.000972 0.000040 NO Predicted change in Energy=-4.769439D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.509567 0.201214 -0.000058 2 1 0 -1.862476 -0.315132 0.892897 3 1 0 -1.862488 1.232700 0.000584 4 1 0 -1.862389 -0.313966 -0.893707 5 6 0 0.503190 -1.221970 -0.000090 6 1 0 0.134280 -1.726672 -0.893226 7 1 0 1.593328 -1.210870 -0.000462 8 1 0 0.134865 -1.726482 0.893389 9 6 0 0.503141 0.912756 1.232614 10 1 0 1.593273 0.907238 1.222948 11 1 0 0.134436 1.938658 1.223080 12 1 0 0.134583 0.391319 2.116233 13 6 0 0.503221 0.912969 -1.232475 14 1 0 0.135014 1.939044 -1.222495 15 1 0 1.593346 0.906952 -1.223010 16 1 0 0.134250 0.392028 -2.116216 17 7 0 -0.000007 0.201262 -0.000006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090195 0.000000 3 H 1.090191 1.786618 0.000000 4 H 1.090184 1.786604 1.786597 0.000000 5 C 2.465084 2.686290 3.409081 2.686817 0.000000 6 H 2.686397 3.028154 3.680198 2.445900 1.090189 7 H 3.409097 3.680084 4.232458 3.680259 1.090195 8 H 2.686710 2.445666 3.680119 3.029511 1.090183 9 C 2.465110 2.686868 2.686348 3.409078 2.465078 10 H 3.409080 3.680397 3.679997 4.232394 2.686564 11 H 2.686545 3.029232 2.445522 3.680001 3.409060 12 H 2.686644 2.446195 3.028561 3.680361 2.686520 13 C 2.465110 3.409100 2.686864 2.686306 2.465104 14 H 2.686830 3.680510 2.446397 3.028823 3.409081 15 H 3.409069 4.232406 3.680500 3.679834 2.686314 16 H 2.686386 3.679911 3.028949 2.445306 2.686837 17 N 1.509560 2.129020 2.129013 2.128996 1.509568 6 7 8 9 10 6 H 0.000000 7 H 1.786589 0.000000 8 H 1.786615 1.786600 0.000000 9 C 3.409081 2.686777 2.686312 0.000000 10 H 3.680263 2.446040 3.028538 1.090188 0.000000 11 H 4.232423 3.680346 3.679938 1.090188 1.786626 12 H 3.680045 3.029083 2.445491 1.090190 1.786591 13 C 2.686803 2.686425 3.409059 2.465089 2.686511 14 H 3.680475 3.679946 4.232380 2.686325 3.028420 15 H 3.028796 2.445362 3.679848 2.686758 2.445958 16 H 2.446343 3.028961 3.680462 3.409090 3.680244 17 N 2.129039 2.129046 2.128976 1.509547 2.128981 11 12 13 14 15 11 H 0.000000 12 H 1.786611 0.000000 13 C 2.686595 3.409084 0.000000 14 H 2.445575 3.680021 1.090186 0.000000 15 H 3.029224 3.680273 1.090182 1.786602 0.000000 16 H 3.680076 4.232448 1.090191 1.786616 1.786595 17 N 2.128981 2.129014 1.509552 2.128990 2.128970 16 17 16 H 0.000000 17 N 2.129028 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 -1.283916 0.650519 0.455158 2 1 0 -1.967420 -0.123789 0.804148 3 1 0 -1.059953 1.344377 1.265663 4 1 0 -1.724788 1.187177 -0.385159 5 6 0 -0.295310 -0.964948 -1.122678 6 1 0 -0.744610 -0.416226 -1.950654 7 1 0 0.637562 -1.428597 -1.444089 8 1 0 -0.985982 -1.726778 -0.760617 9 6 0 0.622595 -0.746839 1.154709 10 1 0 1.548275 -1.212403 0.815772 11 1 0 0.831674 -0.041651 1.959387 12 1 0 -0.075541 -1.510233 1.498726 13 6 0 0.956625 1.061268 -0.487192 14 1 0 1.163572 1.752019 0.330452 15 1 0 1.879454 0.581412 -0.813724 16 1 0 0.497748 1.594589 -1.319969 17 7 0 0.000006 0.000015 0.000012 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6168277 4.6168014 4.6167490 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 213.0768595050 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= 0.712325 -0.498698 -0.300548 0.391873 Ang= -89.15 deg. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181273496 A.U. after 7 cycles NFock= 7 Conv=0.54D-09 -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 0.000070940 0.000002623 0.000008194 2 1 0.000002316 0.000017264 -0.000021776 3 1 0.000001535 -0.000018763 -0.000002577 4 1 0.000000075 0.000007398 0.000016464 5 6 -0.000020712 0.000069179 0.000001402 6 1 0.000003632 0.000003405 0.000012995 7 1 -0.000021889 -0.000006199 0.000005074 8 1 0.000007247 -0.000007827 -0.000017443 9 6 -0.000021718 -0.000034448 -0.000050380 10 1 -0.000016344 0.000009127 0.000007759 11 1 0.000014512 -0.000015174 0.000013407 12 1 0.000007473 0.000014288 -0.000013518 13 6 -0.000020199 -0.000033521 0.000054312 14 1 0.000005974 -0.000016202 -0.000008243 15 1 -0.000015499 0.000003001 -0.000003076 16 1 0.000010968 0.000010288 0.000019301 17 7 -0.000008311 -0.000004439 -0.000021893 ------------------------------------------------------------------- Cartesian Forces: Max 0.000070940 RMS 0.000022090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000074866 RMS 0.000017362 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= -3.95D-06 DEPred=-4.77D-06 R= 8.28D-01 TightC=F SS= 1.41D+00 RLast= 7.32D-03 DXNew= 8.4853D-01 2.1974D-02 Trust test= 8.28D-01 RLast= 7.32D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00232 0.04733 Eigenvalues --- 0.04734 0.04734 0.05823 0.05824 0.05824 Eigenvalues --- 0.05824 0.05824 0.05824 0.05824 0.05824 Eigenvalues --- 0.14366 0.14384 0.14511 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16042 0.28512 Eigenvalues --- 0.28519 0.28519 0.33112 0.36907 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37263 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-5.08608010D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.09939 -0.09756 -0.00183 Iteration 1 RMS(Cart)= 0.00055031 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06017 -0.00003 -0.00005 -0.00002 -0.00007 2.06010 R2 2.06016 -0.00002 -0.00005 0.00000 -0.00005 2.06011 R3 2.06015 -0.00002 -0.00005 0.00000 -0.00005 2.06010 R4 2.85265 -0.00007 -0.00024 -0.00006 -0.00030 2.85235 R5 2.06016 -0.00001 -0.00005 0.00001 -0.00004 2.06012 R6 2.06017 -0.00002 -0.00005 -0.00001 -0.00006 2.06011 R7 2.06015 -0.00001 -0.00005 0.00001 -0.00004 2.06011 R8 2.85267 -0.00007 -0.00024 -0.00003 -0.00027 2.85241 R9 2.06016 -0.00002 -0.00005 0.00001 -0.00004 2.06011 R10 2.06016 -0.00002 -0.00005 0.00000 -0.00005 2.06011 R11 2.06016 -0.00002 -0.00005 -0.00001 -0.00006 2.06010 R12 2.85263 -0.00005 -0.00024 0.00003 -0.00021 2.85242 R13 2.06015 -0.00002 -0.00005 0.00000 -0.00004 2.06011 R14 2.06015 -0.00002 -0.00005 0.00001 -0.00004 2.06010 R15 2.06016 -0.00002 -0.00005 -0.00002 -0.00007 2.06010 R16 2.85264 -0.00007 -0.00024 -0.00006 -0.00030 2.85234 A1 1.92074 -0.00001 -0.00007 -0.00001 -0.00008 1.92066 A2 1.92073 -0.00001 -0.00008 0.00000 -0.00007 1.92065 A3 1.90043 0.00001 0.00008 -0.00001 0.00007 1.90050 A4 1.92072 -0.00001 -0.00008 0.00001 -0.00006 1.92066 A5 1.90043 0.00001 0.00008 0.00000 0.00008 1.90050 A6 1.90041 0.00001 0.00007 0.00000 0.00008 1.90049 A7 1.92070 0.00000 -0.00008 0.00003 -0.00006 1.92064 A8 1.92076 -0.00001 -0.00007 -0.00004 -0.00012 1.92064 A9 1.90045 0.00000 0.00008 -0.00006 0.00002 1.90048 A10 1.92072 -0.00001 -0.00008 -0.00002 -0.00009 1.92063 A11 1.90046 0.00000 0.00008 -0.00002 0.00006 1.90052 A12 1.90037 0.00002 0.00007 0.00011 0.00018 1.90056 A13 1.92077 -0.00002 -0.00007 -0.00006 -0.00014 1.92063 A14 1.92071 -0.00001 -0.00008 0.00001 -0.00007 1.92064 A15 1.90040 0.00001 0.00008 0.00005 0.00012 1.90052 A16 1.92074 -0.00001 -0.00008 -0.00004 -0.00012 1.92063 A17 1.90040 0.00002 0.00008 0.00008 0.00016 1.90056 A18 1.90044 0.00000 0.00008 -0.00003 0.00005 1.90050 A19 1.92074 0.00000 -0.00008 0.00003 -0.00004 1.92070 A20 1.92075 0.00000 -0.00008 0.00000 -0.00008 1.92067 A21 1.90041 0.00001 0.00008 0.00002 0.00010 1.90051 A22 1.92072 0.00000 -0.00008 0.00001 -0.00006 1.92066 A23 1.90039 0.00001 0.00007 0.00001 0.00009 1.90047 A24 1.90046 0.00000 0.00008 -0.00008 0.00000 1.90046 A25 1.91061 0.00000 0.00000 0.00000 -0.00001 1.91060 A26 1.91066 0.00000 0.00000 -0.00002 -0.00001 1.91064 A27 1.91065 0.00000 0.00000 0.00000 0.00000 1.91065 A28 1.91061 0.00000 0.00000 0.00002 0.00001 1.91063 A29 1.91064 0.00000 0.00000 -0.00003 -0.00003 1.91061 A30 1.91064 0.00000 0.00000 0.00003 0.00003 1.91067 D1 1.04661 0.00000 -0.00008 0.00097 0.00089 1.04751 D2 -1.04775 0.00000 -0.00007 0.00096 0.00089 -1.04686 D3 3.14101 0.00000 -0.00008 0.00093 0.00086 -3.14132 D4 3.14103 0.00000 -0.00007 0.00096 0.00089 -3.14127 D5 1.04667 0.00000 -0.00007 0.00095 0.00088 1.04755 D6 -1.04776 0.00000 -0.00007 0.00092 0.00085 -1.04691 D7 -1.04778 0.00000 -0.00008 0.00097 0.00090 -1.04688 D8 3.14104 0.00000 -0.00007 0.00097 0.00089 -3.14125 D9 1.04662 0.00000 -0.00008 0.00094 0.00086 1.04748 D10 1.04680 0.00000 0.00000 0.00067 0.00066 1.04747 D11 3.14119 0.00000 0.00000 0.00065 0.00065 -3.14134 D12 -1.04760 0.00000 0.00000 0.00069 0.00068 -1.04692 D13 3.14119 0.00000 0.00000 0.00065 0.00065 -3.14134 D14 -1.04760 0.00000 0.00000 0.00064 0.00064 -1.04696 D15 1.04679 0.00000 0.00000 0.00067 0.00067 1.04746 D16 -1.04761 0.00000 0.00000 0.00068 0.00068 -1.04693 D17 1.04678 0.00000 0.00000 0.00067 0.00067 1.04745 D18 3.14117 0.00000 0.00000 0.00070 0.00070 -3.14132 D19 -3.14155 0.00000 0.00005 0.00033 0.00038 -3.14117 D20 1.04727 0.00000 0.00005 0.00034 0.00038 1.04766 D21 -1.04712 0.00000 0.00005 0.00034 0.00039 -1.04673 D22 -1.04714 0.00000 0.00005 0.00033 0.00038 -1.04676 D23 -3.14150 0.00000 0.00005 0.00033 0.00038 -3.14112 D24 1.04729 0.00000 0.00005 0.00034 0.00039 1.04768 D25 1.04727 0.00000 0.00005 0.00031 0.00036 1.04763 D26 -1.04710 0.00000 0.00005 0.00031 0.00037 -1.04673 D27 -3.14149 0.00000 0.00005 0.00032 0.00037 -3.14111 D28 1.04773 0.00000 0.00010 -0.00109 -0.00099 1.04674 D29 -3.14108 0.00000 0.00010 -0.00111 -0.00101 3.14109 D30 -1.04671 0.00000 0.00010 -0.00109 -0.00099 -1.04770 D31 -3.14108 0.00000 0.00010 -0.00103 -0.00093 3.14117 D32 -1.04671 0.00000 0.00010 -0.00105 -0.00095 -1.04766 D33 1.04767 0.00000 0.00009 -0.00103 -0.00093 1.04673 D34 -1.04670 0.00000 0.00010 -0.00105 -0.00095 -1.04765 D35 1.04768 0.00000 0.00010 -0.00107 -0.00098 1.04670 D36 -3.14114 0.00000 0.00009 -0.00105 -0.00096 3.14109 Item Value Threshold Converged? Maximum Force 0.000075 0.000015 NO RMS Force 0.000017 0.000010 NO Maximum Displacement 0.001754 0.000060 NO RMS Displacement 0.000550 0.000040 NO Predicted change in Energy=-7.468441D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.509405 0.201350 0.000040 2 1 0 -1.862354 -0.314203 0.893389 3 1 0 -1.862314 1.232811 -0.000132 4 1 0 -1.862399 -0.314513 -0.893117 5 6 0 0.503024 -1.221865 -0.000232 6 1 0 0.134590 -1.726286 -0.893701 7 1 0 1.593134 -1.210926 -0.000007 8 1 0 0.134243 -1.726773 0.892811 9 6 0 0.503225 0.912595 1.232540 10 1 0 1.593334 0.907403 1.222735 11 1 0 0.134367 1.938418 1.223440 12 1 0 0.135016 0.390962 2.116151 13 6 0 0.503149 0.912913 -1.232357 14 1 0 0.134250 1.938719 -1.222918 15 1 0 1.593251 0.907686 -1.222567 16 1 0 0.134893 0.391483 -2.116065 17 7 0 -0.000004 0.201277 -0.000009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090157 0.000000 3 H 1.090163 1.786514 0.000000 4 H 1.090160 1.786506 1.786514 0.000000 5 C 2.464835 2.686526 3.408850 2.686216 0.000000 6 H 2.686498 3.029101 3.679992 2.445623 1.090170 7 H 3.408851 3.680036 4.232253 3.679933 1.090165 8 H 2.686313 2.445763 3.680044 3.028300 1.090164 9 C 2.464874 2.686266 2.686595 3.408869 2.464883 10 H 3.408882 3.680023 3.680054 4.232257 2.686672 11 H 2.686280 3.028223 2.445761 3.680025 3.408910 12 H 2.686633 2.445790 3.029305 3.680089 2.686209 13 C 2.464852 3.408844 2.686285 2.686536 2.464835 14 H 2.686202 3.679789 2.445359 3.028602 3.408849 15 H 3.408834 4.232197 3.679807 3.680193 2.686575 16 H 2.686590 3.680191 3.028835 2.446059 2.686105 17 N 1.509401 2.128903 2.128910 2.128895 1.509428 6 7 8 9 10 6 H 0.000000 7 H 1.786514 0.000000 8 H 1.786511 1.786500 0.000000 9 C 3.408883 2.686338 2.686602 0.000000 10 H 3.680156 2.445897 3.029303 1.090165 0.000000 11 H 4.232297 3.680107 3.680074 1.090161 1.786498 12 H 3.679938 3.028246 2.445683 1.090160 1.786503 13 C 2.686241 2.686530 3.408867 2.464897 2.686264 14 H 3.679762 3.680233 4.232274 2.686698 3.028821 15 H 3.028803 2.446051 3.680204 2.686211 2.445302 16 H 2.445223 3.028511 3.679720 3.408868 3.679784 17 N 2.128920 2.128945 2.128974 1.509433 2.128953 11 12 13 14 15 11 H 0.000000 12 H 1.786492 0.000000 13 C 2.686745 3.408879 0.000000 14 H 2.446358 3.680344 1.090162 0.000000 15 H 3.028811 3.679740 1.090159 1.786537 0.000000 16 H 3.680394 4.232215 1.090156 1.786519 1.786508 17 N 2.128976 2.128930 1.509394 2.128905 2.128878 16 17 16 H 0.000000 17 N 2.128865 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 0.234731 1.485856 0.124232 2 1 0 -0.226169 1.988320 -0.726381 3 1 0 -0.213442 1.837516 1.053711 4 1 0 1.308490 1.674063 0.132496 5 6 0 0.616241 -0.501133 -1.283510 6 1 0 1.687088 -0.297734 -1.263839 7 1 0 0.441123 -1.574145 -1.363742 8 1 0 0.152874 0.016906 -2.123381 9 6 0 -1.484013 -0.275575 -0.013195 10 1 0 -1.642646 -1.350418 -0.102685 11 1 0 -1.919286 0.090191 0.916968 12 1 0 -1.931209 0.240173 -0.863177 13 6 0 0.633041 -0.709147 1.172474 14 1 0 0.181859 -0.340079 2.093711 15 1 0 0.457596 -1.780536 1.073531 16 1 0 1.703774 -0.504276 1.172589 17 7 0 -0.000008 0.000002 0.000029 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6175827 4.6174625 4.6174402 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 213.0913061107 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= 0.577355 -0.186295 0.561546 0.562691 Ang=-109.47 deg. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181273203 A.U. after 7 cycles NFock= 7 Conv=0.51D-09 -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 -0.000009343 0.000002163 -0.000004606 2 1 -0.000001772 -0.000004482 0.000002962 3 1 -0.000003379 -0.000001185 0.000002061 4 1 -0.000003164 0.000001768 -0.000004077 5 6 0.000007313 -0.000002222 -0.000001646 6 1 0.000004435 0.000002401 0.000006880 7 1 0.000001488 0.000001853 -0.000003690 8 1 -0.000001784 0.000004598 0.000001792 9 6 0.000002518 0.000002251 -0.000000245 10 1 -0.000003359 -0.000004142 -0.000003700 11 1 -0.000004388 0.000001987 -0.000008780 12 1 -0.000003187 -0.000001974 0.000000897 13 6 -0.000002807 0.000000925 -0.000002378 14 1 0.000006356 0.000003363 0.000001620 15 1 0.000002971 0.000002486 -0.000003743 16 1 -0.000004005 0.000001253 -0.000009772 17 7 0.000012108 -0.000011045 0.000026424 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026424 RMS 0.000005806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017658 RMS 0.000004538 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= 2.92D-07 DEPred=-7.47D-08 R=-3.92D+00 Trust test=-3.92D+00 RLast= 4.60D-03 DXMaxT set to 2.52D-01 ITU= -1 1 1 1 0 Eigenvalues --- 0.00227 0.00230 0.00230 0.00336 0.04733 Eigenvalues --- 0.04734 0.04758 0.05814 0.05822 0.05823 Eigenvalues --- 0.05823 0.05823 0.05823 0.05823 0.05854 Eigenvalues --- 0.13145 0.14392 0.14415 0.15996 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16631 0.28478 Eigenvalues --- 0.28519 0.28742 0.31674 0.36668 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37252 0.37552 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-4.89668297D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.51737 0.53024 -0.04681 -0.00080 Iteration 1 RMS(Cart)= 0.00027978 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06010 0.00000 0.00001 0.00000 0.00001 2.06010 R2 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R3 2.06010 0.00000 0.00000 0.00001 0.00001 2.06011 R4 2.85235 0.00002 0.00003 0.00001 0.00004 2.85239 R5 2.06012 -0.00001 -0.00001 0.00000 -0.00001 2.06011 R6 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R7 2.06011 0.00000 -0.00001 0.00001 0.00000 2.06011 R8 2.85241 0.00000 0.00001 -0.00001 0.00000 2.85240 R9 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R10 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R11 2.06010 0.00000 0.00000 0.00000 0.00000 2.06011 R12 2.85242 -0.00001 -0.00001 -0.00001 -0.00002 2.85240 R13 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R14 2.06010 0.00000 0.00000 0.00001 0.00001 2.06011 R15 2.06010 0.00001 0.00001 0.00000 0.00001 2.06011 R16 2.85234 0.00002 0.00003 0.00000 0.00003 2.85237 A1 1.92066 0.00000 0.00000 -0.00001 -0.00001 1.92066 A2 1.92065 0.00000 0.00000 0.00000 0.00000 1.92066 A3 1.90050 0.00000 0.00000 -0.00001 0.00000 1.90050 A4 1.92066 0.00000 0.00000 -0.00001 -0.00001 1.92065 A5 1.90050 0.00000 0.00000 0.00001 0.00001 1.90051 A6 1.90049 0.00000 0.00000 0.00001 0.00001 1.90050 A7 1.92064 0.00000 -0.00001 0.00001 0.00000 1.92064 A8 1.92064 0.00000 0.00002 -0.00001 0.00001 1.92065 A9 1.90048 0.00000 0.00003 -0.00002 0.00001 1.90048 A10 1.92063 0.00000 0.00001 0.00001 0.00002 1.92065 A11 1.90052 0.00000 0.00001 -0.00001 0.00000 1.90051 A12 1.90056 -0.00001 -0.00005 0.00003 -0.00003 1.90053 A13 1.92063 0.00001 0.00003 -0.00001 0.00002 1.92065 A14 1.92064 0.00000 0.00000 0.00002 0.00002 1.92066 A15 1.90052 -0.00001 -0.00002 0.00000 -0.00002 1.90050 A16 1.92063 0.00001 0.00002 0.00000 0.00002 1.92065 A17 1.90056 -0.00001 -0.00004 0.00000 -0.00004 1.90052 A18 1.90050 0.00000 0.00001 -0.00002 0.00000 1.90049 A19 1.92070 -0.00001 -0.00002 -0.00001 -0.00003 1.92067 A20 1.92067 0.00000 0.00000 0.00000 0.00000 1.92067 A21 1.90051 0.00000 -0.00001 0.00001 0.00000 1.90050 A22 1.92066 0.00000 -0.00001 0.00001 0.00000 1.92066 A23 1.90047 0.00000 -0.00001 0.00002 0.00001 1.90048 A24 1.90046 0.00001 0.00004 -0.00001 0.00003 1.90048 A25 1.91060 0.00000 0.00000 0.00003 0.00003 1.91063 A26 1.91064 0.00000 0.00001 -0.00001 0.00000 1.91064 A27 1.91065 0.00000 0.00000 -0.00001 -0.00001 1.91064 A28 1.91063 0.00000 -0.00001 0.00000 -0.00001 1.91062 A29 1.91061 0.00000 0.00001 -0.00001 0.00001 1.91061 A30 1.91067 0.00000 -0.00002 0.00000 -0.00002 1.91065 D1 1.04751 0.00000 -0.00047 0.00006 -0.00041 1.04710 D2 -1.04686 0.00000 -0.00046 0.00004 -0.00042 -1.04728 D3 -3.14132 0.00000 -0.00045 0.00006 -0.00039 3.14147 D4 -3.14127 0.00000 -0.00046 0.00005 -0.00042 3.14150 D5 1.04755 0.00000 -0.00046 0.00003 -0.00043 1.04712 D6 -1.04691 0.00000 -0.00044 0.00005 -0.00040 -1.04731 D7 -1.04688 0.00000 -0.00047 0.00005 -0.00042 -1.04730 D8 -3.14125 0.00000 -0.00047 0.00004 -0.00043 3.14151 D9 1.04748 0.00000 -0.00045 0.00005 -0.00040 1.04708 D10 1.04747 0.00000 -0.00032 0.00016 -0.00016 1.04730 D11 -3.14134 0.00000 -0.00031 0.00016 -0.00015 -3.14149 D12 -1.04692 0.00000 -0.00033 0.00016 -0.00017 -1.04709 D13 -3.14134 0.00000 -0.00031 0.00015 -0.00016 -3.14150 D14 -1.04696 0.00000 -0.00031 0.00015 -0.00015 -1.04712 D15 1.04746 0.00000 -0.00032 0.00015 -0.00017 1.04729 D16 -1.04693 0.00000 -0.00033 0.00017 -0.00016 -1.04709 D17 1.04745 0.00000 -0.00032 0.00017 -0.00015 1.04730 D18 -3.14132 0.00000 -0.00034 0.00017 -0.00017 -3.14149 D19 -3.14117 0.00000 -0.00016 -0.00009 -0.00025 -3.14143 D20 1.04766 0.00000 -0.00016 -0.00012 -0.00028 1.04737 D21 -1.04673 0.00000 -0.00016 -0.00011 -0.00028 -1.04700 D22 -1.04676 0.00000 -0.00016 -0.00010 -0.00026 -1.04703 D23 -3.14112 0.00000 -0.00016 -0.00013 -0.00029 -3.14141 D24 1.04768 0.00000 -0.00016 -0.00012 -0.00029 1.04740 D25 1.04763 0.00000 -0.00015 -0.00011 -0.00026 1.04737 D26 -1.04673 0.00000 -0.00015 -0.00014 -0.00029 -1.04702 D27 -3.14111 0.00000 -0.00015 -0.00013 -0.00028 -3.14139 D28 1.04674 0.00000 0.00053 0.00006 0.00059 1.04733 D29 3.14109 0.00001 0.00054 0.00008 0.00062 -3.14148 D30 -1.04770 0.00000 0.00052 0.00008 0.00061 -1.04709 D31 3.14117 0.00000 0.00050 0.00006 0.00055 -3.14146 D32 -1.04766 0.00000 0.00051 0.00008 0.00059 -1.04708 D33 1.04673 0.00000 0.00050 0.00008 0.00057 1.04731 D34 -1.04765 0.00000 0.00051 0.00006 0.00057 -1.04708 D35 1.04670 0.00000 0.00052 0.00009 0.00061 1.04730 D36 3.14109 0.00000 0.00051 0.00009 0.00059 -3.14150 Item Value Threshold Converged? Maximum Force 0.000018 0.000015 NO RMS Force 0.000005 0.000010 YES Maximum Displacement 0.000858 0.000060 NO RMS Displacement 0.000280 0.000040 NO Predicted change in Energy=-1.699183D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.509425 0.201275 0.000012 2 1 0 -1.862374 -0.314628 0.893164 3 1 0 -1.862379 1.232721 0.000222 4 1 0 -1.862390 -0.314260 -0.893349 5 6 0 0.503115 -1.221851 -0.000159 6 1 0 0.134604 -1.726381 -0.893528 7 1 0 1.593225 -1.210838 -0.000077 8 1 0 0.134466 -1.726679 0.892984 9 6 0 0.503161 0.912649 1.232517 10 1 0 1.593268 0.907260 1.222851 11 1 0 0.134464 1.938530 1.223189 12 1 0 0.134729 0.391194 2.116144 13 6 0 0.503144 0.912902 -1.232369 14 1 0 0.134693 1.938868 -1.222649 15 1 0 1.593249 0.907231 -1.222855 16 1 0 0.134453 0.391798 -2.116096 17 7 0 -0.000005 0.201259 -0.000003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090160 0.000000 3 H 1.090164 1.786514 0.000000 4 H 1.090163 1.786514 1.786510 0.000000 5 C 2.464874 2.686377 3.408883 2.686471 0.000000 6 H 2.686466 3.028735 3.680083 2.445827 1.090164 7 H 3.408885 3.679978 4.232278 3.680090 1.090166 8 H 2.686406 2.445661 3.680008 3.028753 1.090164 9 C 2.464879 2.686471 2.686406 3.408878 2.464870 10 H 3.408879 3.680104 3.679979 4.232256 2.686503 11 H 2.686371 3.028697 2.445649 3.679976 3.408885 12 H 2.686508 2.445872 3.028817 3.680109 2.686329 13 C 2.464875 3.408871 2.686497 2.686375 2.464856 14 H 2.686495 3.680107 2.445885 3.028756 3.408865 15 H 3.408865 4.232235 3.680112 3.679953 2.686330 16 H 2.686363 3.679947 3.028745 2.445610 2.686441 17 N 1.509420 2.128921 2.128932 2.128921 1.509428 6 7 8 9 10 6 H 0.000000 7 H 1.786509 0.000000 8 H 1.786512 1.786513 0.000000 9 C 3.408868 2.686396 2.686498 0.000000 10 H 3.680057 2.445790 3.028952 1.090163 0.000000 11 H 4.232264 3.680065 3.680053 1.090164 1.786513 12 H 3.679980 3.028549 2.445712 1.090162 1.786514 13 C 2.686345 2.686465 3.408876 2.464887 2.686356 14 H 3.679996 3.680033 4.232273 2.686398 3.028552 15 H 3.028534 2.445691 3.679987 2.686480 2.445705 16 H 2.445681 3.028860 3.680015 3.408877 3.680001 17 N 2.128920 2.128943 2.128955 1.509423 2.128926 11 12 13 14 15 11 H 0.000000 12 H 1.786510 0.000000 13 C 2.686560 3.408878 0.000000 14 H 2.445838 3.680059 1.090163 0.000000 15 H 3.028986 3.680012 1.090161 1.786521 0.000000 16 H 3.680109 4.232240 1.090163 1.786525 1.786516 17 N 2.128941 2.128921 1.509411 2.128918 2.128902 16 17 16 H 0.000000 17 N 2.128905 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 -0.295898 1.441610 -0.335508 2 1 0 -0.975387 1.473426 -1.187407 3 1 0 -0.758428 1.917537 0.529371 4 1 0 0.638560 1.945163 -0.583859 5 6 0 0.641202 -0.672093 -1.189738 6 1 0 1.568424 -0.152209 -1.431476 7 1 0 0.850612 -1.711766 -0.937369 8 1 0 -0.045578 -0.623788 -2.034993 9 6 0 -1.286099 -0.710172 0.346375 10 1 0 -1.061630 -1.749476 0.587032 11 1 0 -1.740976 -0.217439 1.205886 12 1 0 -1.957901 -0.661801 -0.510827 13 6 0 0.940793 -0.059346 1.178870 14 1 0 0.468722 0.428133 2.032081 15 1 0 1.148038 -1.103751 1.412792 16 1 0 1.865586 0.455933 0.918676 17 7 0 -0.000004 0.000006 0.000014 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174875 4.6174720 4.6174262 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 213.0906163722 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= 0.970603 0.153905 -0.071209 -0.170801 Ang= 27.85 deg. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181273208 A.U. after 7 cycles NFock= 7 Conv=0.18D-09 -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 -0.000000693 0.000000671 -0.000002172 2 1 -0.000001193 -0.000001860 0.000003083 3 1 0.000001128 0.000000683 0.000000149 4 1 0.000002898 -0.000001387 -0.000000875 5 6 0.000001026 0.000003133 -0.000005156 6 1 -0.000001398 -0.000004039 -0.000000600 7 1 -0.000000412 0.000002487 0.000001175 8 1 -0.000002279 -0.000002952 -0.000000046 9 6 0.000003085 -0.000005284 -0.000003150 10 1 0.000000692 0.000000549 -0.000001355 11 1 -0.000000834 0.000001655 -0.000001532 12 1 -0.000002007 0.000000190 -0.000002891 13 6 -0.000001946 0.000002000 -0.000000939 14 1 0.000000135 0.000002241 -0.000001513 15 1 0.000002438 0.000004498 0.000000643 16 1 -0.000003051 -0.000000116 -0.000002579 17 7 0.000002412 -0.000002468 0.000017759 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017759 RMS 0.000003327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008340 RMS 0.000002189 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= -4.31D-09 DEPred=-1.70D-08 R= 2.54D-01 Trust test= 2.54D-01 RLast= 2.36D-03 DXMaxT set to 2.52D-01 ITU= 0 -1 1 1 1 0 Eigenvalues --- 0.00208 0.00230 0.00230 0.00464 0.04657 Eigenvalues --- 0.04734 0.04858 0.05761 0.05821 0.05823 Eigenvalues --- 0.05823 0.05823 0.05823 0.05823 0.05915 Eigenvalues --- 0.14122 0.14440 0.14681 0.15881 0.15996 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.17250 0.27852 Eigenvalues --- 0.28517 0.29061 0.32788 0.36985 0.37223 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37399 0.37856 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-9.98726103D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.19270 0.40463 0.44315 -0.03986 -0.00062 Iteration 1 RMS(Cart)= 0.00002650 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06010 0.00000 0.00000 0.00000 0.00000 2.06011 R2 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R3 2.06011 0.00000 -0.00001 0.00001 0.00000 2.06011 R4 2.85239 0.00000 -0.00001 0.00000 0.00000 2.85239 R5 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R6 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R7 2.06011 0.00000 -0.00001 0.00001 0.00000 2.06011 R8 2.85240 0.00000 0.00001 -0.00001 0.00000 2.85240 R9 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R10 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R11 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R12 2.85240 -0.00001 0.00000 -0.00001 -0.00001 2.85239 R13 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R14 2.06011 0.00000 -0.00001 0.00001 0.00000 2.06011 R15 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R16 2.85237 0.00001 0.00000 0.00001 0.00000 2.85238 A1 1.92066 0.00000 0.00001 -0.00001 0.00000 1.92066 A2 1.92066 0.00000 0.00000 0.00000 0.00000 1.92066 A3 1.90050 0.00000 0.00001 0.00000 0.00000 1.90050 A4 1.92065 0.00000 0.00000 0.00000 0.00000 1.92065 A5 1.90051 0.00000 -0.00001 0.00000 0.00000 1.90051 A6 1.90050 0.00000 -0.00001 0.00001 0.00000 1.90049 A7 1.92064 0.00000 -0.00001 0.00001 0.00000 1.92064 A8 1.92065 0.00000 0.00001 -0.00002 -0.00001 1.92064 A9 1.90048 0.00000 0.00002 -0.00001 0.00001 1.90049 A10 1.92065 0.00000 -0.00001 0.00001 0.00000 1.92065 A11 1.90051 0.00000 0.00001 -0.00001 0.00000 1.90051 A12 1.90053 0.00000 -0.00002 0.00002 0.00000 1.90053 A13 1.92065 0.00000 0.00001 -0.00001 0.00000 1.92065 A14 1.92066 0.00000 -0.00002 0.00002 0.00001 1.92066 A15 1.90050 0.00000 0.00000 0.00000 0.00000 1.90050 A16 1.92065 0.00000 0.00000 0.00000 0.00000 1.92065 A17 1.90052 0.00000 0.00000 0.00000 -0.00001 1.90051 A18 1.90049 0.00000 0.00001 -0.00002 0.00000 1.90049 A19 1.92067 0.00000 0.00001 -0.00002 -0.00001 1.92066 A20 1.92067 0.00000 0.00000 -0.00001 0.00000 1.92067 A21 1.90050 0.00000 -0.00001 0.00001 0.00000 1.90051 A22 1.92066 0.00000 0.00000 0.00001 0.00000 1.92066 A23 1.90048 0.00000 -0.00001 0.00002 0.00000 1.90049 A24 1.90048 0.00000 0.00001 -0.00001 0.00000 1.90049 A25 1.91063 0.00000 -0.00002 0.00002 0.00000 1.91063 A26 1.91064 0.00000 0.00001 -0.00001 0.00000 1.91064 A27 1.91064 0.00000 0.00001 -0.00001 -0.00001 1.91064 A28 1.91062 0.00000 0.00000 0.00001 0.00000 1.91062 A29 1.91061 0.00000 0.00001 0.00000 0.00000 1.91062 A30 1.91065 0.00000 0.00000 -0.00001 -0.00001 1.91065 D1 1.04710 0.00000 -0.00006 0.00006 0.00000 1.04710 D2 -1.04728 0.00000 -0.00005 0.00004 -0.00001 -1.04729 D3 3.14147 0.00000 -0.00006 0.00006 0.00000 3.14147 D4 3.14150 0.00000 -0.00005 0.00005 0.00000 3.14150 D5 1.04712 0.00000 -0.00004 0.00003 -0.00001 1.04712 D6 -1.04731 0.00000 -0.00005 0.00005 0.00000 -1.04731 D7 -1.04730 0.00000 -0.00005 0.00005 0.00000 -1.04730 D8 3.14151 0.00000 -0.00004 0.00004 -0.00001 3.14150 D9 1.04708 0.00000 -0.00006 0.00006 0.00000 1.04708 D10 1.04730 0.00000 -0.00014 0.00017 0.00003 1.04733 D11 -3.14149 0.00000 -0.00014 0.00018 0.00004 -3.14145 D12 -1.04709 0.00000 -0.00014 0.00017 0.00004 -1.04705 D13 -3.14150 0.00000 -0.00013 0.00017 0.00003 -3.14147 D14 -1.04712 0.00000 -0.00013 0.00017 0.00004 -1.04707 D15 1.04729 0.00000 -0.00013 0.00017 0.00004 1.04733 D16 -1.04709 0.00000 -0.00015 0.00018 0.00003 -1.04706 D17 1.04730 0.00000 -0.00015 0.00019 0.00004 1.04734 D18 -3.14149 0.00000 -0.00015 0.00019 0.00004 -3.14144 D19 -3.14143 0.00000 0.00007 -0.00013 -0.00005 -3.14148 D20 1.04737 0.00000 0.00009 -0.00015 -0.00006 1.04731 D21 -1.04700 0.00000 0.00009 -0.00015 -0.00006 -1.04707 D22 -1.04703 0.00000 0.00008 -0.00014 -0.00006 -1.04708 D23 -3.14141 0.00000 0.00010 -0.00016 -0.00006 -3.14147 D24 1.04740 0.00000 0.00009 -0.00016 -0.00007 1.04733 D25 1.04737 0.00000 0.00008 -0.00014 -0.00006 1.04731 D26 -1.04702 0.00000 0.00011 -0.00017 -0.00007 -1.04708 D27 -3.14139 0.00000 0.00010 -0.00017 -0.00007 -3.14146 D28 1.04733 0.00000 -0.00003 0.00004 0.00001 1.04733 D29 -3.14148 0.00000 -0.00005 0.00006 0.00001 -3.14147 D30 -1.04709 0.00000 -0.00005 0.00006 0.00001 -1.04708 D31 -3.14146 0.00000 -0.00003 0.00003 0.00000 -3.14146 D32 -1.04708 0.00000 -0.00005 0.00005 0.00000 -1.04708 D33 1.04731 0.00000 -0.00005 0.00005 0.00000 1.04731 D34 -1.04708 0.00000 -0.00004 0.00005 0.00001 -1.04707 D35 1.04730 0.00000 -0.00006 0.00006 0.00001 1.04731 D36 -3.14150 0.00000 -0.00006 0.00007 0.00001 -3.14149 Item Value Threshold Converged? Maximum Force 0.000008 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000095 0.000060 NO RMS Displacement 0.000027 0.000040 YES Predicted change in Energy=-8.221117D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.509422 0.201268 0.000019 2 1 0 -1.862373 -0.314638 0.893170 3 1 0 -1.862378 1.232713 0.000230 4 1 0 -1.862382 -0.314266 -0.893345 5 6 0 0.503120 -1.221852 -0.000159 6 1 0 0.134637 -1.726377 -0.893542 7 1 0 1.593229 -1.210832 -0.000042 8 1 0 0.134443 -1.726694 0.892966 9 6 0 0.503167 0.912649 1.232513 10 1 0 1.593273 0.907211 1.222869 11 1 0 0.134514 1.938546 1.223146 12 1 0 0.134687 0.391232 2.116141 13 6 0 0.503133 0.912907 -1.232367 14 1 0 0.134684 1.938873 -1.222639 15 1 0 1.593239 0.907244 -1.222866 16 1 0 0.134431 0.391811 -2.116096 17 7 0 -0.000003 0.201255 0.000003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090161 0.000000 3 H 1.090164 1.786515 0.000000 4 H 1.090163 1.786515 1.786511 0.000000 5 C 2.464872 2.686379 3.408881 2.686465 0.000000 6 H 2.686484 3.028762 3.680097 2.445842 1.090164 7 H 3.408881 3.679970 4.232273 3.680091 1.090165 8 H 2.686389 2.445645 3.679995 3.028725 1.090165 9 C 2.464877 2.686478 2.686403 3.408872 2.464868 10 H 3.408876 3.680096 3.679989 4.232248 2.686474 11 H 2.686392 3.028743 2.445670 3.679985 3.408880 12 H 2.686476 2.445845 3.028768 3.680084 2.686356 13 C 2.464870 3.408870 2.686487 2.686364 2.464860 14 H 2.686494 3.680108 2.445879 3.028752 3.408869 15 H 3.408864 4.232240 3.680106 3.679944 2.686340 16 H 2.686354 3.679942 3.028728 2.445593 2.686453 17 N 1.509419 2.128923 2.128930 2.128917 1.509426 6 7 8 9 10 6 H 0.000000 7 H 1.786510 0.000000 8 H 1.786508 1.786514 0.000000 9 C 3.408868 2.686373 2.686518 0.000000 10 H 3.680027 2.445735 3.028940 1.090163 0.000000 11 H 4.232261 3.680030 3.680082 1.090164 1.786513 12 H 3.680008 3.028562 2.445765 1.090161 1.786517 13 C 2.686338 2.686485 3.408880 2.464880 2.686377 14 H 3.679995 3.680046 4.232277 2.686389 3.028584 15 H 3.028520 2.445720 3.680008 2.686479 2.445735 16 H 2.445682 3.028901 3.680016 3.408873 3.680019 17 N 2.128924 2.128939 2.128954 1.509418 2.128921 11 12 13 14 15 11 H 0.000000 12 H 1.786511 0.000000 13 C 2.686515 3.408871 0.000000 14 H 2.445785 3.680033 1.090164 0.000000 15 H 3.028933 3.680029 1.090162 1.786517 0.000000 16 H 3.680071 4.232236 1.090164 1.786523 1.786519 17 N 2.128933 2.128914 1.509414 2.128922 2.128908 16 17 16 H 0.000000 17 N 2.128910 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 0.427469 1.361734 -0.491226 2 1 0 -0.134863 1.604134 -1.393155 3 1 0 0.222236 2.097871 0.286232 4 1 0 1.494922 1.338455 -0.711355 5 6 0 0.278469 -1.030199 -1.067461 6 1 0 1.347081 -1.035019 -1.283110 7 1 0 -0.033632 -2.009159 -0.703196 8 1 0 -0.282657 -0.769137 -1.964926 9 6 0 -1.477329 0.017555 0.309113 10 1 0 -1.775659 -0.969520 0.662861 11 1 0 -1.667738 0.764180 1.080315 12 1 0 -2.024946 0.270315 -0.599007 13 6 0 0.771389 -0.349090 1.249574 14 1 0 0.563482 0.400222 2.013618 15 1 0 0.455660 -1.333406 1.595825 16 1 0 1.836155 -0.358986 1.015834 17 7 0 -0.000004 0.000007 0.000009 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174844 4.6174764 4.6174465 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 213.0907527197 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= 0.968353 0.055048 0.026856 0.241951 Ang= 28.91 deg. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181273196 A.U. after 6 cycles NFock= 6 Conv=0.30D-09 -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 -0.000003899 -0.000001269 0.000000339 2 1 -0.000001992 0.000000596 0.000002969 3 1 0.000004434 0.000002045 -0.000000879 4 1 -0.000003670 -0.000003495 0.000000748 5 6 0.000000682 -0.000001512 -0.000006242 6 1 -0.000000916 -0.000000910 0.000001764 7 1 -0.000001967 -0.000000794 -0.000001113 8 1 -0.000001793 0.000005175 0.000002675 9 6 -0.000000716 0.000001700 0.000002070 10 1 0.000003196 0.000000115 0.000000113 11 1 -0.000000573 0.000000809 -0.000000268 12 1 -0.000000123 -0.000000429 0.000001409 13 6 -0.000002849 0.000002620 -0.000000307 14 1 -0.000001859 -0.000001449 -0.000001262 15 1 -0.000000179 0.000000390 0.000001489 16 1 0.000000051 0.000002483 0.000000670 17 7 0.000012174 -0.000006075 -0.000004176 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012174 RMS 0.000002888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009555 RMS 0.000002305 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= 1.14D-08 DEPred=-8.22D-10 R=-1.39D+01 Trust test=-1.39D+01 RLast= 2.22D-04 DXMaxT set to 1.26D-01 ITU= -1 0 -1 1 1 1 0 Eigenvalues --- 0.00137 0.00230 0.00372 0.00678 0.04069 Eigenvalues --- 0.04832 0.05288 0.05580 0.05822 0.05823 Eigenvalues --- 0.05823 0.05823 0.05823 0.05897 0.06322 Eigenvalues --- 0.13111 0.14418 0.14886 0.15438 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16014 0.16816 0.22699 0.27440 Eigenvalues --- 0.28578 0.33898 0.35745 0.36900 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37237 0.37365 0.37806 0.90140 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-8.67318514D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.37966 -0.16358 0.38853 0.43537 -0.03998 Iteration 1 RMS(Cart)= 0.00005923 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R2 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R3 2.06011 0.00000 -0.00001 0.00001 0.00000 2.06011 R4 2.85239 0.00001 -0.00001 0.00001 0.00001 2.85239 R5 2.06011 0.00000 0.00000 -0.00001 0.00000 2.06011 R6 2.06011 0.00000 0.00000 -0.00001 0.00000 2.06011 R7 2.06011 0.00000 -0.00001 0.00001 0.00000 2.06011 R8 2.85240 0.00000 0.00001 -0.00002 -0.00001 2.85239 R9 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R10 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R11 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R12 2.85239 0.00000 0.00001 -0.00001 -0.00001 2.85238 R13 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R14 2.06011 0.00000 -0.00001 0.00001 0.00000 2.06011 R15 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R16 2.85238 0.00000 -0.00001 0.00001 0.00000 2.85238 A1 1.92066 0.00000 0.00001 -0.00001 0.00000 1.92066 A2 1.92066 0.00000 0.00000 0.00000 0.00000 1.92066 A3 1.90050 0.00000 0.00000 0.00001 0.00001 1.90051 A4 1.92065 0.00000 0.00001 -0.00001 0.00000 1.92065 A5 1.90051 -0.00001 -0.00001 -0.00001 -0.00001 1.90049 A6 1.90049 0.00000 -0.00001 0.00003 0.00001 1.90051 A7 1.92064 0.00000 0.00000 0.00001 0.00000 1.92065 A8 1.92064 0.00000 0.00002 -0.00002 0.00000 1.92064 A9 1.90049 0.00000 0.00001 0.00000 0.00001 1.90050 A10 1.92065 0.00000 0.00000 0.00001 0.00000 1.92065 A11 1.90051 0.00000 0.00001 0.00000 0.00000 1.90052 A12 1.90053 -0.00001 -0.00003 0.00001 -0.00002 1.90051 A13 1.92065 0.00000 0.00001 -0.00001 0.00000 1.92066 A14 1.92066 0.00000 -0.00002 0.00002 0.00000 1.92067 A15 1.90050 0.00000 -0.00001 0.00001 0.00000 1.90050 A16 1.92065 0.00000 0.00000 0.00000 0.00000 1.92065 A17 1.90051 0.00000 0.00000 0.00000 -0.00001 1.90051 A18 1.90049 0.00000 0.00001 -0.00001 0.00000 1.90049 A19 1.92066 0.00000 0.00002 -0.00003 -0.00001 1.92065 A20 1.92067 0.00000 0.00001 -0.00002 -0.00001 1.92066 A21 1.90051 0.00000 -0.00001 0.00001 0.00000 1.90050 A22 1.92066 0.00000 0.00000 0.00001 0.00000 1.92067 A23 1.90049 0.00000 -0.00002 0.00002 0.00000 1.90049 A24 1.90049 0.00000 0.00000 0.00001 0.00001 1.90050 A25 1.91063 0.00000 -0.00002 0.00002 0.00000 1.91063 A26 1.91064 0.00000 0.00001 -0.00002 -0.00001 1.91063 A27 1.91064 0.00000 0.00001 -0.00002 -0.00001 1.91063 A28 1.91062 0.00000 -0.00001 0.00001 0.00000 1.91063 A29 1.91062 0.00000 0.00000 0.00002 0.00002 1.91064 A30 1.91065 0.00000 0.00000 -0.00001 -0.00001 1.91064 D1 1.04710 0.00000 -0.00006 0.00018 0.00011 1.04721 D2 -1.04729 0.00000 -0.00005 0.00016 0.00011 -1.04717 D3 3.14147 0.00000 -0.00007 0.00020 0.00013 -3.14158 D4 3.14150 0.00000 -0.00006 0.00016 0.00011 -3.14158 D5 1.04712 0.00000 -0.00004 0.00015 0.00011 1.04722 D6 -1.04731 0.00000 -0.00006 0.00018 0.00012 -1.04718 D7 -1.04730 0.00000 -0.00006 0.00016 0.00010 -1.04719 D8 3.14150 0.00000 -0.00004 0.00015 0.00011 -3.14158 D9 1.04708 0.00000 -0.00006 0.00018 0.00012 1.04720 D10 1.04733 0.00000 -0.00016 0.00005 -0.00010 1.04723 D11 -3.14145 0.00000 -0.00016 0.00005 -0.00011 -3.14157 D12 -1.04705 0.00000 -0.00016 0.00005 -0.00011 -1.04716 D13 -3.14147 0.00000 -0.00015 0.00006 -0.00009 -3.14156 D14 -1.04707 0.00000 -0.00016 0.00005 -0.00010 -1.04718 D15 1.04733 0.00000 -0.00015 0.00006 -0.00010 1.04723 D16 -1.04706 0.00000 -0.00017 0.00007 -0.00010 -1.04715 D17 1.04734 0.00000 -0.00017 0.00007 -0.00011 1.04723 D18 -3.14144 0.00000 -0.00017 0.00007 -0.00010 -3.14155 D19 -3.14148 0.00000 0.00010 -0.00015 -0.00005 -3.14153 D20 1.04731 0.00000 0.00013 -0.00017 -0.00004 1.04727 D21 -1.04707 0.00000 0.00012 -0.00019 -0.00007 -1.04713 D22 -1.04708 0.00000 0.00011 -0.00016 -0.00005 -1.04713 D23 -3.14147 0.00000 0.00014 -0.00018 -0.00004 -3.14152 D24 1.04733 0.00000 0.00013 -0.00020 -0.00006 1.04727 D25 1.04731 0.00000 0.00012 -0.00017 -0.00005 1.04726 D26 -1.04708 0.00000 0.00014 -0.00019 -0.00005 -1.04713 D27 -3.14146 0.00000 0.00014 -0.00021 -0.00007 -3.14153 D28 1.04733 0.00000 -0.00003 0.00003 0.00000 1.04734 D29 -3.14147 0.00000 -0.00005 0.00006 0.00001 -3.14146 D30 -1.04708 0.00000 -0.00005 0.00007 0.00002 -1.04706 D31 -3.14146 0.00000 -0.00003 0.00002 -0.00001 -3.14146 D32 -1.04708 0.00000 -0.00004 0.00005 0.00000 -1.04707 D33 1.04731 0.00000 -0.00004 0.00006 0.00002 1.04733 D34 -1.04707 0.00000 -0.00004 0.00004 0.00001 -1.04707 D35 1.04731 0.00000 -0.00005 0.00007 0.00002 1.04733 D36 -3.14149 0.00000 -0.00006 0.00008 0.00003 -3.14146 Item Value Threshold Converged? Maximum Force 0.000010 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000210 0.000060 NO RMS Displacement 0.000059 0.000040 NO Predicted change in Energy=-5.759115D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.509416 0.201257 0.000010 2 1 0 -1.862377 -0.314552 0.893214 3 1 0 -1.862356 1.232707 0.000119 4 1 0 -1.862389 -0.314362 -0.893301 5 6 0 0.503129 -1.221857 -0.000171 6 1 0 0.134567 -1.726416 -0.893500 7 1 0 1.593237 -1.210841 -0.000148 8 1 0 0.134523 -1.726656 0.893006 9 6 0 0.503156 0.912630 1.232516 10 1 0 1.593263 0.907157 1.222911 11 1 0 0.134534 1.938538 1.223122 12 1 0 0.134624 0.391234 2.116136 13 6 0 0.503136 0.912929 -1.232356 14 1 0 0.134687 1.938894 -1.222597 15 1 0 1.593243 0.907275 -1.222855 16 1 0 0.134435 0.391868 -2.116103 17 7 0 0.000006 0.201244 -0.000003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090162 0.000000 3 H 1.090163 1.786514 0.000000 4 H 1.090164 1.786515 1.786511 0.000000 5 C 2.464872 2.686440 3.408872 2.686430 0.000000 6 H 2.686441 3.028777 3.680036 2.445757 1.090162 7 H 3.408882 3.680040 4.232263 3.680047 1.090163 8 H 2.686415 2.445740 3.680028 3.028716 1.090164 9 C 2.464867 2.686419 2.686429 3.408872 2.464864 10 H 3.408870 3.680043 3.680014 4.232256 2.686452 11 H 2.686395 3.028681 2.445711 3.680014 3.408872 12 H 2.686437 2.445748 3.028784 3.680032 2.686376 13 C 2.464867 3.408872 2.686411 2.686431 2.464871 14 H 2.686490 3.680073 2.445795 3.028846 3.408874 15 H 3.408864 4.232247 3.680045 3.679999 2.686355 16 H 2.686357 3.679983 3.028627 2.445672 2.686487 17 N 1.509422 2.128931 2.128922 2.128930 1.509421 6 7 8 9 10 6 H 0.000000 7 H 1.786509 0.000000 8 H 1.786507 1.786515 0.000000 9 C 3.408866 2.686422 2.686445 0.000000 10 H 3.680040 2.445769 3.028816 1.090163 0.000000 11 H 4.232254 3.680053 3.680030 1.090164 1.786515 12 H 3.679993 3.028671 2.445711 1.090162 1.786520 13 C 2.686412 2.686457 3.408878 2.464872 2.686400 14 H 3.680055 3.680024 4.232261 2.686367 3.028603 15 H 3.028619 2.445695 3.679989 2.686478 2.445766 16 H 2.445789 3.028868 3.680065 3.408871 3.680043 17 N 2.128924 2.128936 2.128933 1.509415 2.128920 11 12 13 14 15 11 H 0.000000 12 H 1.786511 0.000000 13 C 2.686468 3.408865 0.000000 14 H 2.445719 3.679998 1.090163 0.000000 15 H 3.028884 3.680044 1.090162 1.786512 0.000000 16 H 3.680029 4.232239 1.090163 1.786518 1.786521 17 N 2.128925 2.128910 1.509414 2.128921 2.128909 16 17 16 H 0.000000 17 N 2.128918 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 0.907472 0.771682 -0.927007 2 1 0 0.406380 1.692665 -1.225588 3 1 0 1.833965 1.003834 -0.401486 4 1 0 1.118683 0.159886 -1.804249 5 6 0 -1.288002 -0.328589 -0.715138 6 1 0 -1.059752 -0.931876 -1.594000 7 1 0 -1.935757 -0.885322 -0.037702 8 1 0 -1.772052 0.600922 -1.015412 9 6 0 -0.301134 0.835847 1.220252 10 1 0 -0.956470 0.270029 1.882701 11 1 0 0.634737 1.067586 1.729075 12 1 0 -0.792913 1.756288 0.904983 13 6 0 0.681664 -1.278940 0.421893 14 1 0 1.609835 -1.030854 0.937069 15 1 0 0.018586 -1.828375 1.090401 16 1 0 0.894749 -1.874762 -0.465827 17 7 0 0.000001 -0.000004 0.000005 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174876 4.6174752 4.6174663 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 213.0909032592 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= 0.811976 -0.072635 -0.381142 0.436061 Ang= -71.42 deg. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181274856 A.U. after 6 cycles NFock= 6 Conv=0.53D-09 -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 0.000001259 -0.000000838 -0.000001270 2 1 -0.000002319 -0.000003352 0.000000617 3 1 0.000000191 0.000000184 0.000001499 4 1 -0.000001431 0.000002247 -0.000001480 5 6 0.000003881 -0.000003152 0.000000430 6 1 -0.000001295 0.000004349 -0.000005501 7 1 0.000003185 0.000001935 -0.000000839 8 1 -0.000002202 0.000001093 -0.000000392 9 6 -0.000004421 0.000004158 0.000007003 10 1 0.000000792 0.000001841 0.000001366 11 1 0.000003053 -0.000000656 -0.000002533 12 1 0.000002078 -0.000007962 -0.000002838 13 6 0.000002178 0.000001810 -0.000003318 14 1 -0.000002328 0.000003331 0.000005079 15 1 -0.000000391 0.000000847 -0.000001671 16 1 0.000001638 -0.000000654 -0.000000007 17 7 -0.000003866 -0.000005180 0.000003854 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007962 RMS 0.000002930 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006323 RMS 0.000002030 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= -1.66D-06 DEPred=-5.76D-10 R= 2.88D+03 TightC=F SS= 1.41D+00 RLast= 4.96D-04 DXNew= 2.1213D-01 1.4882D-03 Trust test= 2.88D+03 RLast= 4.96D-04 DXMaxT set to 1.26D-01 ITU= 1 -1 0 -1 1 1 1 0 Eigenvalues --- 0.00229 0.00259 0.00338 0.00782 0.03927 Eigenvalues --- 0.04847 0.05259 0.05595 0.05821 0.05823 Eigenvalues --- 0.05823 0.05823 0.05877 0.06154 0.06832 Eigenvalues --- 0.12742 0.14480 0.14849 0.15045 0.15991 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16718 0.20561 0.26337 0.26914 Eigenvalues --- 0.28882 0.33313 0.36008 0.36915 0.37086 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37244 0.37755 0.39729 0.63095 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-6.92689314D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.47291 0.20488 0.26691 0.02959 0.02572 Iteration 1 RMS(Cart)= 0.00004380 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06011 0.00000 0.00000 0.00001 0.00001 2.06011 R2 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.85239 0.00000 0.00000 0.00000 0.00001 2.85240 R5 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R6 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R7 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R8 2.85239 0.00000 0.00001 -0.00003 -0.00001 2.85238 R9 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R10 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R11 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R12 2.85238 0.00000 0.00001 -0.00002 -0.00001 2.85238 R13 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R14 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R15 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R16 2.85238 0.00000 0.00000 0.00001 0.00001 2.85239 A1 1.92066 0.00000 0.00000 0.00000 0.00000 1.92065 A2 1.92066 0.00000 0.00000 0.00000 0.00000 1.92065 A3 1.90051 0.00000 -0.00001 0.00002 0.00002 1.90053 A4 1.92065 0.00000 0.00000 -0.00001 -0.00001 1.92064 A5 1.90049 0.00000 0.00001 -0.00003 -0.00002 1.90047 A6 1.90051 0.00000 -0.00001 0.00002 0.00001 1.90052 A7 1.92065 0.00000 0.00000 0.00001 0.00001 1.92066 A8 1.92064 0.00000 0.00000 0.00000 0.00001 1.92065 A9 1.90050 -0.00001 -0.00001 0.00000 -0.00001 1.90049 A10 1.92065 0.00000 0.00000 0.00002 0.00001 1.92067 A11 1.90052 0.00000 0.00000 0.00000 0.00000 1.90052 A12 1.90051 0.00000 0.00001 -0.00004 -0.00003 1.90048 A13 1.92066 0.00000 0.00000 -0.00001 -0.00001 1.92064 A14 1.92067 0.00000 0.00000 0.00001 0.00000 1.92067 A15 1.90050 0.00000 0.00000 0.00001 0.00001 1.90051 A16 1.92065 0.00001 0.00000 0.00003 0.00003 1.92068 A17 1.90051 0.00000 0.00000 -0.00002 -0.00001 1.90049 A18 1.90049 -0.00001 0.00000 -0.00002 -0.00002 1.90047 A19 1.92065 0.00000 0.00001 -0.00001 0.00000 1.92065 A20 1.92066 0.00000 0.00001 0.00000 0.00000 1.92066 A21 1.90050 0.00000 0.00000 -0.00001 -0.00001 1.90049 A22 1.92067 0.00000 0.00000 0.00000 0.00000 1.92066 A23 1.90049 0.00000 0.00000 0.00002 0.00001 1.90050 A24 1.90050 0.00000 -0.00001 0.00001 0.00000 1.90050 A25 1.91063 0.00000 0.00000 0.00001 0.00001 1.91064 A26 1.91063 0.00000 0.00001 -0.00001 0.00000 1.91063 A27 1.91063 0.00000 0.00001 -0.00002 -0.00002 1.91061 A28 1.91063 0.00000 0.00000 0.00001 0.00001 1.91064 A29 1.91064 0.00000 -0.00001 0.00002 0.00001 1.91065 A30 1.91064 0.00000 0.00001 -0.00001 -0.00001 1.91064 D1 1.04721 0.00000 -0.00006 0.00001 -0.00005 1.04716 D2 -1.04717 0.00000 -0.00006 -0.00001 -0.00006 -1.04724 D3 -3.14158 0.00000 -0.00007 0.00003 -0.00004 3.14156 D4 -3.14158 0.00000 -0.00006 0.00000 -0.00005 3.14155 D5 1.04722 0.00000 -0.00005 -0.00001 -0.00007 1.04715 D6 -1.04718 0.00000 -0.00007 0.00002 -0.00005 -1.04723 D7 -1.04719 0.00000 -0.00005 -0.00001 -0.00007 -1.04726 D8 -3.14158 0.00000 -0.00005 -0.00003 -0.00008 3.14153 D9 1.04720 0.00000 -0.00007 0.00001 -0.00006 1.04715 D10 1.04723 0.00000 0.00004 0.00003 0.00007 1.04730 D11 -3.14157 0.00000 0.00004 0.00004 0.00008 -3.14149 D12 -1.04716 0.00000 0.00004 0.00004 0.00008 -1.04708 D13 -3.14156 0.00000 0.00003 0.00005 0.00008 -3.14148 D14 -1.04718 0.00000 0.00003 0.00006 0.00009 -1.04709 D15 1.04723 0.00000 0.00003 0.00006 0.00009 1.04732 D16 -1.04715 0.00000 0.00003 0.00005 0.00008 -1.04707 D17 1.04723 0.00000 0.00003 0.00006 0.00009 1.04732 D18 -3.14155 0.00000 0.00003 0.00006 0.00009 -3.14145 D19 -3.14153 0.00000 0.00005 -0.00001 0.00004 -3.14149 D20 1.04727 0.00000 0.00005 -0.00002 0.00002 1.04729 D21 -1.04713 0.00000 0.00006 -0.00005 0.00001 -1.04712 D22 -1.04713 0.00000 0.00005 -0.00003 0.00002 -1.04711 D23 -3.14152 0.00000 0.00005 -0.00004 0.00001 -3.14151 D24 1.04727 0.00000 0.00006 -0.00007 -0.00001 1.04726 D25 1.04726 0.00000 0.00005 -0.00001 0.00004 1.04729 D26 -1.04713 0.00000 0.00005 -0.00003 0.00003 -1.04710 D27 -3.14153 0.00000 0.00007 -0.00005 0.00001 -3.14152 D28 1.04734 0.00000 -0.00001 -0.00004 -0.00005 1.04729 D29 -3.14146 0.00000 -0.00002 -0.00003 -0.00005 -3.14150 D30 -1.04706 0.00000 -0.00002 -0.00001 -0.00003 -1.04709 D31 -3.14146 0.00000 0.00000 -0.00005 -0.00005 -3.14152 D32 -1.04707 0.00000 -0.00001 -0.00004 -0.00005 -1.04712 D33 1.04733 0.00000 -0.00002 -0.00002 -0.00004 1.04729 D34 -1.04707 0.00000 -0.00001 -0.00004 -0.00005 -1.04712 D35 1.04733 0.00000 -0.00002 -0.00003 -0.00005 1.04728 D36 -3.14146 0.00000 -0.00003 0.00000 -0.00003 -3.14149 Item Value Threshold Converged? Maximum Force 0.000006 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000175 0.000060 NO RMS Displacement 0.000044 0.000040 NO Predicted change in Energy=-9.016155D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.509411 0.201257 0.000020 2 1 0 -1.862394 -0.314589 0.893197 3 1 0 -1.862319 1.232718 0.000181 4 1 0 -1.862403 -0.314301 -0.893320 5 6 0 0.503132 -1.221868 -0.000162 6 1 0 0.134621 -1.726399 -0.893527 7 1 0 1.593240 -1.210856 -0.000056 8 1 0 0.134440 -1.726662 0.892985 9 6 0 0.503169 0.912632 1.232507 10 1 0 1.593277 0.907186 1.222891 11 1 0 0.134532 1.938534 1.223093 12 1 0 0.134656 0.391217 2.116122 13 6 0 0.503127 0.912922 -1.232360 14 1 0 0.134630 1.938871 -1.222606 15 1 0 1.593234 0.907322 -1.222862 16 1 0 0.134454 0.391836 -2.116107 17 7 0 0.000015 0.201229 0.000003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090165 0.000000 3 H 1.090163 1.786515 0.000000 4 H 1.090165 1.786517 1.786509 0.000000 5 C 2.464876 2.686439 3.408863 2.686478 0.000000 6 H 2.686471 3.028805 3.680062 2.445838 1.090163 7 H 3.408886 3.680027 4.232250 3.680109 1.090164 8 H 2.686355 2.445668 3.679955 3.028701 1.090166 9 C 2.464865 2.686464 2.686377 3.408877 2.464865 10 H 3.408874 3.680094 3.679964 4.232270 2.686474 11 H 2.686371 3.028714 2.445630 3.679976 3.408865 12 H 2.686435 2.445795 3.028736 3.680047 2.686350 13 C 2.464860 3.408880 2.686403 2.686403 2.464881 14 H 2.686445 3.680056 2.445744 3.028755 3.408876 15 H 3.408867 4.232273 3.680022 3.679999 2.686404 16 H 2.686374 3.679993 3.028673 2.445665 2.686482 17 N 1.509426 2.128950 2.128910 2.128943 1.509414 6 7 8 9 10 6 H 0.000000 7 H 1.786518 0.000000 8 H 1.786512 1.786526 0.000000 9 C 3.408861 2.686385 2.686467 0.000000 10 H 3.680038 2.445752 3.028894 1.090164 0.000000 11 H 4.232236 3.680024 3.680031 1.090164 1.786509 12 H 3.679985 3.028583 2.445706 1.090161 1.786522 13 C 2.686376 2.686513 3.408874 2.464867 2.686395 14 H 3.680014 3.680075 4.232240 2.686367 3.028610 15 H 3.028613 2.445799 3.680048 2.686467 2.445753 16 H 2.445735 3.028919 3.680036 3.408870 3.680035 17 N 2.128912 2.128932 2.128908 1.509412 2.128923 11 12 13 14 15 11 H 0.000000 12 H 1.786531 0.000000 13 C 2.686446 3.408853 0.000000 14 H 2.445699 3.679992 1.090164 0.000000 15 H 3.028846 3.680031 1.090163 1.786511 0.000000 16 H 3.680018 4.232229 1.090164 1.786522 1.786519 17 N 2.128914 2.128893 1.509419 2.128918 2.128923 16 17 16 H 0.000000 17 N 2.128926 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 0.623012 1.332477 0.338668 2 1 0 -0.056135 1.884720 0.988473 3 1 0 1.570589 1.159462 0.849177 4 1 0 0.791675 1.887986 -0.584057 5 6 0 -1.314093 0.224388 -0.707933 6 1 0 -1.130439 0.788417 -1.622590 7 1 0 -1.755519 -0.743115 -0.947806 8 1 0 -1.978148 0.785307 -0.050011 9 6 0 -0.239289 -0.780723 1.269466 10 1 0 -0.688897 -1.740476 1.014155 11 1 0 0.715002 -0.937223 1.772750 12 1 0 -0.911819 -0.212135 1.912009 13 6 0 0.930369 -0.776142 -0.900200 14 1 0 1.875544 -0.932824 -0.380054 15 1 0 0.471572 -1.735857 -1.138750 16 1 0 1.096656 -0.204212 -1.813273 17 7 0 -0.000011 -0.000007 -0.000003 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6175069 4.6174697 4.6174607 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 213.0909333552 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= 0.844120 -0.524729 -0.023349 -0.107587 Ang= -64.84 deg. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181271448 A.U. after 6 cycles NFock= 6 Conv=0.48D-09 -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 0.000003287 0.000004624 0.000002752 2 1 -0.000000705 -0.000001176 -0.000001614 3 1 -0.000002631 -0.000003413 -0.000003076 4 1 -0.000000119 -0.000001101 -0.000000841 5 6 -0.000004883 0.000001271 0.000002413 6 1 0.000005664 -0.000003847 -0.000000269 7 1 -0.000001232 -0.000000984 0.000002654 8 1 0.000005905 0.000000395 -0.000000239 9 6 -0.000003947 -0.000001438 -0.000007293 10 1 -0.000001791 0.000006664 0.000004064 11 1 0.000001689 0.000000812 0.000004476 12 1 0.000000612 0.000003248 0.000004045 13 6 -0.000001498 -0.000002329 0.000000147 14 1 -0.000000072 -0.000000212 -0.000001967 15 1 0.000002375 0.000001847 -0.000000826 16 1 0.000001800 0.000001600 -0.000001257 17 7 -0.000004453 -0.000005959 -0.000003170 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007293 RMS 0.000003058 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007552 RMS 0.000002441 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= 3.41D-06 DEPred=-9.02D-10 R=-3.78D+03 Trust test=-3.78D+03 RLast= 3.55D-04 DXMaxT set to 6.31D-02 ITU= -1 1 -1 0 -1 1 1 1 0 Eigenvalues --- 0.00227 0.00344 0.00385 0.00729 0.02484 Eigenvalues --- 0.04931 0.05257 0.05529 0.05822 0.05823 Eigenvalues --- 0.05823 0.05862 0.06123 0.06381 0.06774 Eigenvalues --- 0.11561 0.14442 0.14906 0.15643 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16004 Eigenvalues --- 0.16592 0.20585 0.23521 0.25313 0.27831 Eigenvalues --- 0.29723 0.35522 0.35881 0.36807 0.37028 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37256 0.37463 0.38468 0.60983 0.77999 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-6.35187737D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.75627 0.16126 0.11772 -0.05410 0.01885 Iteration 1 RMS(Cart)= 0.00004127 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06011 0.00000 0.00000 0.00001 0.00001 2.06012 R2 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06012 R4 2.85240 0.00000 0.00000 0.00001 0.00000 2.85240 R5 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R6 2.06011 0.00000 0.00000 -0.00001 -0.00001 2.06010 R7 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R8 2.85238 0.00000 0.00000 -0.00002 -0.00001 2.85236 R9 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R10 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R11 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R12 2.85238 0.00001 0.00000 -0.00001 -0.00001 2.85237 R13 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R14 2.06011 0.00000 0.00000 0.00001 0.00001 2.06011 R15 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R16 2.85239 0.00000 0.00000 0.00002 0.00002 2.85240 A1 1.92065 0.00000 0.00000 0.00000 0.00000 1.92065 A2 1.92065 0.00000 0.00000 -0.00001 -0.00001 1.92065 A3 1.90053 0.00000 0.00000 0.00003 0.00002 1.90055 A4 1.92064 0.00000 0.00000 -0.00002 -0.00001 1.92063 A5 1.90047 0.00000 0.00001 -0.00002 -0.00001 1.90046 A6 1.90052 0.00000 0.00000 0.00001 0.00001 1.90053 A7 1.92066 0.00000 0.00000 0.00000 0.00000 1.92066 A8 1.92065 0.00000 0.00000 0.00001 0.00000 1.92065 A9 1.90049 0.00001 0.00000 0.00003 0.00003 1.90052 A10 1.92067 0.00000 0.00000 0.00000 -0.00001 1.92066 A11 1.90052 0.00000 0.00000 0.00000 0.00000 1.90051 A12 1.90048 0.00000 0.00001 -0.00003 -0.00002 1.90046 A13 1.92064 -0.00001 0.00000 -0.00003 -0.00003 1.92061 A14 1.92067 0.00000 0.00000 0.00000 0.00000 1.92067 A15 1.90051 0.00001 0.00000 0.00003 0.00002 1.90053 A16 1.92068 -0.00001 -0.00001 0.00002 0.00001 1.92069 A17 1.90049 0.00001 0.00000 0.00000 0.00000 1.90050 A18 1.90047 0.00000 0.00000 -0.00001 0.00000 1.90047 A19 1.92065 0.00000 0.00000 -0.00003 -0.00002 1.92062 A20 1.92066 0.00000 0.00000 -0.00001 -0.00001 1.92065 A21 1.90049 0.00000 0.00000 -0.00001 -0.00001 1.90049 A22 1.92066 0.00000 0.00000 0.00000 0.00000 1.92066 A23 1.90050 0.00000 0.00000 0.00002 0.00002 1.90052 A24 1.90050 0.00000 0.00000 0.00003 0.00003 1.90053 A25 1.91064 0.00000 0.00000 0.00002 0.00002 1.91066 A26 1.91063 0.00000 0.00000 -0.00001 -0.00001 1.91061 A27 1.91061 0.00000 0.00000 -0.00003 -0.00002 1.91059 A28 1.91064 0.00000 0.00000 0.00001 0.00001 1.91065 A29 1.91065 0.00000 0.00000 0.00003 0.00003 1.91068 A30 1.91064 0.00000 0.00000 -0.00002 -0.00002 1.91061 D1 1.04716 0.00000 0.00001 0.00001 0.00002 1.04718 D2 -1.04724 0.00000 0.00001 -0.00001 0.00000 -1.04724 D3 3.14156 0.00000 0.00001 0.00004 0.00005 -3.14157 D4 3.14155 0.00000 0.00001 0.00001 0.00003 3.14158 D5 1.04715 0.00000 0.00002 -0.00001 0.00001 1.04716 D6 -1.04723 0.00000 0.00001 0.00005 0.00006 -1.04717 D7 -1.04726 0.00000 0.00002 -0.00001 0.00001 -1.04725 D8 3.14153 0.00000 0.00002 -0.00003 -0.00001 3.14151 D9 1.04715 0.00000 0.00001 0.00003 0.00004 1.04718 D10 1.04730 0.00000 0.00000 0.00007 0.00006 1.04736 D11 -3.14149 0.00000 -0.00001 0.00007 0.00007 -3.14143 D12 -1.04708 0.00000 -0.00001 0.00007 0.00007 -1.04702 D13 -3.14148 0.00000 -0.00001 0.00009 0.00008 -3.14140 D14 -1.04709 0.00000 -0.00001 0.00009 0.00008 -1.04700 D15 1.04732 0.00000 -0.00001 0.00009 0.00008 1.04740 D16 -1.04707 0.00000 -0.00001 0.00006 0.00005 -1.04701 D17 1.04732 0.00000 -0.00001 0.00007 0.00006 1.04738 D18 -3.14145 0.00000 -0.00001 0.00007 0.00006 -3.14140 D19 -3.14149 0.00000 0.00000 0.00008 0.00008 -3.14141 D20 1.04729 0.00000 0.00000 0.00006 0.00006 1.04735 D21 -1.04712 0.00000 0.00001 0.00002 0.00003 -1.04709 D22 -1.04711 0.00000 0.00000 0.00006 0.00006 -1.04705 D23 -3.14151 0.00000 0.00000 0.00003 0.00004 -3.14147 D24 1.04726 0.00000 0.00001 0.00000 0.00001 1.04727 D25 1.04729 0.00000 0.00000 0.00007 0.00007 1.04736 D26 -1.04710 0.00000 0.00000 0.00005 0.00005 -1.04706 D27 -3.14152 0.00000 0.00001 0.00001 0.00002 -3.14150 D28 1.04729 0.00000 0.00000 -0.00001 -0.00001 1.04727 D29 -3.14150 0.00000 0.00000 0.00001 0.00001 -3.14149 D30 -1.04709 0.00000 -0.00001 0.00004 0.00003 -1.04706 D31 -3.14152 0.00000 0.00000 -0.00004 -0.00003 -3.14155 D32 -1.04712 0.00000 0.00000 -0.00001 -0.00001 -1.04713 D33 1.04729 0.00000 0.00000 0.00001 0.00001 1.04730 D34 -1.04712 0.00000 0.00000 -0.00001 -0.00001 -1.04712 D35 1.04728 0.00000 0.00000 0.00002 0.00002 1.04730 D36 -3.14149 0.00000 -0.00001 0.00004 0.00004 -3.14145 Item Value Threshold Converged? Maximum Force 0.000008 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000162 0.000060 NO RMS Displacement 0.000041 0.000040 NO Predicted change in Energy=-6.455557D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.509404 0.201260 0.000023 2 1 0 -1.862422 -0.314555 0.893209 3 1 0 -1.862276 1.232732 0.000155 4 1 0 -1.862421 -0.314299 -0.893309 5 6 0 0.503133 -1.221891 -0.000156 6 1 0 0.134687 -1.726434 -0.893542 7 1 0 1.593237 -1.210879 0.000030 8 1 0 0.134383 -1.726675 0.892972 9 6 0 0.503176 0.912620 1.232493 10 1 0 1.593283 0.907244 1.222868 11 1 0 0.134507 1.938511 1.223085 12 1 0 0.134704 0.391188 2.116115 13 6 0 0.503116 0.912923 -1.232359 14 1 0 0.134615 1.938872 -1.222569 15 1 0 1.593226 0.907353 -1.222890 16 1 0 0.134434 0.391879 -2.116128 17 7 0 0.000023 0.201200 0.000004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090168 0.000000 3 H 1.090162 1.786516 0.000000 4 H 1.090166 1.786517 1.786499 0.000000 5 C 2.464887 2.686487 3.408861 2.686501 0.000000 6 H 2.686541 3.028915 3.680111 2.445928 1.090163 7 H 3.408889 3.680047 4.232234 3.680147 1.090161 8 H 2.686322 2.445673 3.679926 3.028668 1.090165 9 C 2.464852 2.686471 2.686353 3.408872 2.464865 10 H 3.408875 3.680131 3.679926 4.232287 2.686528 11 H 2.686329 3.028671 2.445573 3.679945 3.408863 12 H 2.686450 2.445831 3.028765 3.680061 2.686330 13 C 2.464846 3.408887 2.686344 2.686409 2.464905 14 H 2.686415 3.680028 2.445662 3.028753 3.408889 15 H 3.408870 4.232308 3.679973 3.680020 2.686459 16 H 2.686379 3.680026 3.028620 2.445691 2.686546 17 N 1.509427 2.128971 2.128900 2.128953 1.509406 6 7 8 9 10 6 H 0.000000 7 H 1.786516 0.000000 8 H 1.786514 1.786518 0.000000 9 C 3.408873 2.686344 2.686477 0.000000 10 H 3.680075 2.445766 3.028985 1.090163 0.000000 11 H 4.232249 3.680001 3.680022 1.090164 1.786488 12 H 3.679995 3.028490 2.445695 1.090161 1.786521 13 C 2.686400 2.686575 3.408882 2.464852 2.686379 14 H 3.680045 3.680117 4.232228 2.686328 3.028553 15 H 3.028637 2.445903 3.680108 2.686474 2.445757 16 H 2.445806 3.029037 3.680074 3.408871 3.680045 17 N 2.128927 2.128919 2.128883 1.509407 2.128937 11 12 13 14 15 11 H 0.000000 12 H 1.786536 0.000000 13 C 2.686430 3.408843 0.000000 14 H 2.445654 3.679965 1.090165 0.000000 15 H 3.028851 3.680036 1.090165 1.786499 0.000000 16 H 3.680001 4.232243 1.090165 1.786515 1.786522 17 N 2.128911 2.128887 1.509428 2.128921 2.128948 16 17 16 H 0.000000 17 N 2.128952 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 0.430211 1.380500 0.432962 2 1 0 -0.283614 1.759475 1.164603 3 1 0 1.423408 1.317272 0.877949 4 1 0 0.452725 2.033200 -0.439929 5 6 0 -1.374960 0.072350 -0.618592 6 1 0 -1.338492 0.735048 -1.483436 7 1 0 -1.676194 -0.928816 -0.927421 8 1 0 -2.074731 0.461595 0.121184 9 6 0 -0.035575 -0.915290 1.199697 10 1 0 -0.346950 -1.908822 0.876595 11 1 0 0.961225 -0.960520 1.638787 12 1 0 -0.745917 -0.518614 1.925310 13 6 0 0.980325 -0.537557 -1.014068 14 1 0 1.969218 -0.585905 -0.557764 15 1 0 0.660914 -1.533946 -1.320086 16 1 0 0.998617 0.130057 -1.875704 17 7 0 -0.000031 -0.000006 -0.000011 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6175526 4.6174501 4.6174227 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 213.0908477817 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= 0.995463 -0.045489 -0.028053 -0.078725 Ang= -10.92 deg. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181273895 A.U. after 6 cycles NFock= 6 Conv=0.52D-09 -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 -0.000002467 -0.000000415 0.000004897 2 1 0.000005448 0.000001344 -0.000001352 3 1 -0.000003557 0.000002826 0.000001746 4 1 0.000004034 -0.000001603 -0.000000242 5 6 -0.000003164 -0.000003475 0.000004380 6 1 -0.000000644 0.000000470 0.000000431 7 1 0.000002858 -0.000001082 -0.000002942 8 1 0.000000584 -0.000001465 -0.000000362 9 6 0.000002248 0.000002285 0.000007436 10 1 0.000003079 -0.000007449 -0.000000330 11 1 -0.000004980 -0.000001258 -0.000000708 12 1 0.000001426 0.000003266 0.000005163 13 6 0.000000775 0.000001850 0.000002105 14 1 0.000000413 -0.000001130 0.000001056 15 1 -0.000000351 -0.000004179 0.000001130 16 1 -0.000000040 -0.000000229 0.000000561 17 7 -0.000005661 0.000010244 -0.000022969 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022969 RMS 0.000004560 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009401 RMS 0.000002939 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= -2.45D-06 DEPred=-6.46D-10 R= 3.79D+03 TightC=F SS= 1.41D+00 RLast= 2.95D-04 DXNew= 1.0607D-01 8.8551D-04 Trust test= 3.79D+03 RLast= 2.95D-04 DXMaxT set to 6.31D-02 ITU= 1 -1 1 -1 0 -1 1 1 1 0 Eigenvalues --- 0.00225 0.00281 0.00423 0.00728 0.03939 Eigenvalues --- 0.04957 0.05288 0.05722 0.05823 0.05823 Eigenvalues --- 0.05854 0.06113 0.06264 0.06676 0.06814 Eigenvalues --- 0.12843 0.14524 0.14946 0.15572 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16205 Eigenvalues --- 0.19846 0.20981 0.22083 0.26612 0.29528 Eigenvalues --- 0.30576 0.35105 0.36006 0.37054 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37235 0.37328 Eigenvalues --- 0.37497 0.38460 0.40773 0.46390 0.62882 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.37601815D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.26705 0.19412 0.23763 0.09862 0.20259 Iteration 1 RMS(Cart)= 0.00003868 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06012 0.00000 -0.00001 0.00000 -0.00001 2.06011 R2 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R3 2.06012 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.85240 0.00000 -0.00001 0.00000 -0.00001 2.85240 R5 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R6 2.06010 0.00000 0.00001 0.00000 0.00001 2.06011 R7 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R8 2.85236 0.00001 0.00002 0.00000 0.00002 2.85239 R9 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R10 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R11 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R12 2.85237 0.00001 0.00001 0.00001 0.00002 2.85239 R13 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R14 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R15 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R16 2.85240 -0.00001 -0.00002 0.00001 -0.00001 2.85239 A1 1.92065 0.00000 0.00000 0.00000 0.00000 1.92066 A2 1.92065 0.00000 0.00001 0.00000 0.00001 1.92065 A3 1.90055 -0.00001 -0.00003 0.00000 -0.00003 1.90052 A4 1.92063 0.00000 0.00001 0.00000 0.00001 1.92064 A5 1.90046 0.00001 0.00003 0.00000 0.00003 1.90049 A6 1.90053 -0.00001 -0.00002 -0.00001 -0.00003 1.90050 A7 1.92066 0.00000 -0.00001 0.00000 -0.00001 1.92065 A8 1.92065 0.00000 -0.00001 0.00000 0.00000 1.92065 A9 1.90052 0.00000 -0.00002 0.00000 -0.00002 1.90050 A10 1.92066 0.00000 0.00000 0.00000 0.00000 1.92066 A11 1.90051 0.00000 0.00000 0.00000 0.00000 1.90051 A12 1.90046 0.00000 0.00004 -0.00001 0.00003 1.90049 A13 1.92061 0.00001 0.00003 0.00000 0.00003 1.92064 A14 1.92067 0.00000 0.00000 -0.00001 -0.00001 1.92066 A15 1.90053 -0.00001 -0.00002 0.00000 -0.00002 1.90051 A16 1.92069 0.00000 -0.00002 0.00001 -0.00002 1.92067 A17 1.90050 -0.00001 0.00001 -0.00001 0.00000 1.90050 A18 1.90047 0.00001 0.00001 0.00001 0.00002 1.90049 A19 1.92062 0.00000 0.00002 0.00000 0.00002 1.92065 A20 1.92065 0.00000 0.00001 0.00000 0.00001 1.92066 A21 1.90049 0.00000 0.00001 -0.00001 0.00001 1.90049 A22 1.92066 0.00000 0.00000 0.00000 0.00000 1.92066 A23 1.90052 0.00000 -0.00002 0.00000 -0.00002 1.90050 A24 1.90053 0.00000 -0.00002 0.00000 -0.00002 1.90051 A25 1.91066 0.00000 -0.00002 0.00000 -0.00002 1.91064 A26 1.91061 0.00000 0.00001 0.00000 0.00001 1.91062 A27 1.91059 0.00000 0.00003 0.00000 0.00003 1.91062 A28 1.91065 0.00000 -0.00002 0.00000 -0.00002 1.91063 A29 1.91068 0.00000 -0.00003 0.00001 -0.00003 1.91065 A30 1.91061 0.00000 0.00002 0.00000 0.00002 1.91063 D1 1.04718 0.00000 -0.00002 -0.00001 -0.00003 1.04715 D2 -1.04724 0.00000 0.00000 -0.00001 -0.00001 -1.04724 D3 -3.14157 0.00000 -0.00005 0.00000 -0.00005 3.14156 D4 3.14158 0.00000 -0.00002 0.00000 -0.00002 3.14155 D5 1.04716 0.00000 0.00000 0.00000 0.00000 1.04716 D6 -1.04717 0.00000 -0.00005 0.00001 -0.00005 -1.04722 D7 -1.04725 0.00000 0.00000 0.00000 0.00000 -1.04726 D8 3.14151 0.00000 0.00002 0.00000 0.00002 3.14154 D9 1.04718 0.00000 -0.00003 0.00000 -0.00003 1.04715 D10 1.04736 0.00000 -0.00006 0.00001 -0.00005 1.04732 D11 -3.14143 0.00000 -0.00006 0.00001 -0.00005 -3.14148 D12 -1.04702 0.00000 -0.00007 0.00001 -0.00006 -1.04707 D13 -3.14140 0.00000 -0.00008 0.00002 -0.00007 -3.14147 D14 -1.04700 0.00000 -0.00009 0.00001 -0.00008 -1.04708 D15 1.04740 0.00000 -0.00009 0.00001 -0.00008 1.04733 D16 -1.04701 0.00000 -0.00006 0.00001 -0.00005 -1.04707 D17 1.04738 0.00000 -0.00007 0.00001 -0.00006 1.04732 D18 -3.14140 0.00000 -0.00007 0.00001 -0.00006 -3.14146 D19 -3.14141 0.00000 -0.00005 -0.00001 -0.00006 -3.14147 D20 1.04735 0.00000 -0.00003 0.00000 -0.00003 1.04732 D21 -1.04709 0.00000 0.00001 -0.00001 0.00000 -1.04710 D22 -1.04705 0.00000 -0.00003 -0.00001 -0.00004 -1.04709 D23 -3.14147 0.00000 0.00000 -0.00001 -0.00001 -3.14149 D24 1.04727 0.00000 0.00003 -0.00002 0.00002 1.04728 D25 1.04736 0.00000 -0.00004 -0.00001 -0.00005 1.04731 D26 -1.04706 0.00000 -0.00002 0.00000 -0.00002 -1.04708 D27 -3.14150 0.00000 0.00002 -0.00001 0.00001 -3.14150 D28 1.04727 0.00000 0.00003 0.00000 0.00003 1.04730 D29 -3.14149 0.00000 0.00001 0.00000 0.00001 -3.14148 D30 -1.04706 0.00000 -0.00002 0.00000 -0.00001 -1.04707 D31 -3.14155 0.00000 0.00005 -0.00001 0.00005 -3.14150 D32 -1.04713 0.00000 0.00003 0.00000 0.00003 -1.04710 D33 1.04730 0.00000 0.00001 0.00000 0.00001 1.04731 D34 -1.04712 0.00000 0.00003 -0.00001 0.00002 -1.04710 D35 1.04730 0.00000 0.00000 0.00000 0.00000 1.04730 D36 -3.14145 0.00000 -0.00002 0.00000 -0.00002 -3.14148 Item Value Threshold Converged? Maximum Force 0.000009 0.000015 YES RMS Force 0.000003 0.000010 YES Maximum Displacement 0.000145 0.000060 NO RMS Displacement 0.000039 0.000040 YES Predicted change in Energy=-1.332624D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.509414 0.201261 0.000019 2 1 0 -1.862388 -0.314591 0.893197 3 1 0 -1.862337 1.232718 0.000176 4 1 0 -1.862395 -0.314306 -0.893320 5 6 0 0.503124 -1.221872 -0.000162 6 1 0 0.134629 -1.726413 -0.893531 7 1 0 1.593233 -1.210859 -0.000046 8 1 0 0.134435 -1.726670 0.892983 9 6 0 0.503168 0.912634 1.232508 10 1 0 1.593277 0.907210 1.222886 11 1 0 0.134517 1.938532 1.223108 12 1 0 0.134680 0.391219 2.116135 13 6 0 0.503129 0.912922 -1.232364 14 1 0 0.134652 1.938880 -1.222600 15 1 0 1.593238 0.907301 -1.222871 16 1 0 0.134444 0.391854 -2.116116 17 7 0 0.000009 0.201230 -0.000002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090165 0.000000 3 H 1.090164 1.786518 0.000000 4 H 1.090165 1.786517 1.786510 0.000000 5 C 2.464877 2.686429 3.408874 2.686464 0.000000 6 H 2.686491 3.028814 3.680087 2.445844 1.090164 7 H 3.408885 3.680013 4.232261 3.680096 1.090164 8 H 2.686362 2.445664 3.679970 3.028693 1.090165 9 C 2.464866 2.686460 2.686394 3.408873 2.464872 10 H 3.408879 3.680096 3.679978 4.232268 2.686498 11 H 2.686367 3.028702 2.445642 3.679973 3.408873 12 H 2.686461 2.445818 3.028775 3.680067 2.686360 13 C 2.464866 3.408881 2.686421 2.686400 2.464887 14 H 2.686461 3.680067 2.445775 3.028773 3.408882 15 H 3.408871 4.232271 3.680046 3.679990 2.686400 16 H 2.686378 3.679996 3.028677 2.445662 2.686503 17 N 1.509424 2.128943 2.128920 2.128931 1.509419 6 7 8 9 10 6 H 0.000000 7 H 1.786515 0.000000 8 H 1.786514 1.786520 0.000000 9 C 3.408875 2.686383 2.686479 0.000000 10 H 3.680060 2.445768 3.028924 1.090165 0.000000 11 H 4.232255 3.680030 3.680039 1.090164 1.786506 12 H 3.680007 3.028573 2.445722 1.090162 1.786517 13 C 2.686390 2.686518 3.408883 2.464872 2.686393 14 H 3.680035 3.680074 4.232250 2.686361 3.028585 15 H 3.028606 2.445793 3.680047 2.686479 2.445757 16 H 2.445766 3.028944 3.680057 3.408879 3.680044 17 N 2.128926 2.128933 2.128918 1.509419 2.128935 11 12 13 14 15 11 H 0.000000 12 H 1.786526 0.000000 13 C 2.686465 3.408867 0.000000 14 H 2.445707 3.680000 1.090165 0.000000 15 H 3.028880 3.680040 1.090164 1.786512 0.000000 16 H 3.680031 4.232251 1.090165 1.786522 1.786519 17 N 2.128922 2.128912 1.509421 2.128920 2.128925 16 17 16 H 0.000000 17 N 2.128932 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 0.377188 1.171614 0.873720 2 1 0 -0.376551 1.288127 1.652669 3 1 0 1.351582 0.977880 1.322588 4 1 0 0.421164 2.070739 0.258821 5 6 0 -1.348448 0.254704 -0.628636 6 1 0 -1.291108 1.160886 -1.231964 7 1 0 -1.611435 -0.596499 -1.256925 8 1 0 -2.088748 0.378419 0.162004 9 6 0 -0.064636 -1.253082 0.839015 10 1 0 -0.337400 -2.092568 0.199232 11 1 0 0.913177 -1.427901 1.288212 12 1 0 -0.815016 -1.117821 1.618174 13 6 0 1.035895 -0.173236 -1.084097 14 1 0 2.005161 -0.356613 -0.620033 15 1 0 0.754429 -1.021007 -1.709012 16 1 0 1.074788 0.736372 -1.683729 17 7 0 -0.000006 -0.000002 -0.000007 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174879 4.6174497 4.6174445 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 213.0905582283 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= 0.986316 -0.162996 0.023212 -0.008605 Ang= -18.98 deg. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181272740 A.U. after 6 cycles NFock= 6 Conv=0.83D-09 -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 -0.000002572 0.000000506 -0.000004862 2 1 0.000007416 0.000001883 0.000000488 3 1 0.000000094 -0.000001065 -0.000000931 4 1 0.000004050 0.000000081 0.000000126 5 6 -0.000002716 -0.000001782 -0.000002147 6 1 0.000000007 0.000000469 -0.000000048 7 1 0.000000320 -0.000000970 -0.000000205 8 1 0.000001959 -0.000000273 -0.000001710 9 6 0.000003867 -0.000000998 -0.000008851 10 1 -0.000001189 -0.000000323 -0.000000193 11 1 -0.000000260 -0.000000343 0.000002331 12 1 -0.000003471 0.000002297 0.000006479 13 6 0.000008479 0.000000351 0.000000787 14 1 0.000001188 0.000001704 0.000000692 15 1 -0.000000704 -0.000000510 -0.000002182 16 1 0.000000118 0.000001739 -0.000004634 17 7 -0.000016584 -0.000002766 0.000014862 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016584 RMS 0.000004207 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010608 RMS 0.000002786 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= 1.16D-06 DEPred=-1.33D-09 R=-8.67D+02 Trust test=-8.67D+02 RLast= 2.64D-04 DXMaxT set to 5.00D-02 ITU= -1 1 -1 1 -1 0 -1 1 1 1 0 Eigenvalues --- 0.00092 0.00254 0.00359 0.00863 0.01971 Eigenvalues --- 0.03464 0.05065 0.05439 0.05679 0.05742 Eigenvalues --- 0.05823 0.05896 0.06056 0.06786 0.06955 Eigenvalues --- 0.08797 0.13060 0.14147 0.14888 0.15538 Eigenvalues --- 0.15978 0.16000 0.16000 0.16000 0.16327 Eigenvalues --- 0.17080 0.19769 0.23858 0.25453 0.26987 Eigenvalues --- 0.30072 0.33611 0.36018 0.36849 0.37009 Eigenvalues --- 0.37186 0.37230 0.37230 0.37230 0.37246 Eigenvalues --- 0.37604 0.38722 0.40100 0.57199 0.73884 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-2.66895184D-09. DidBck=T Rises=F RFO-DIIS coefs: -0.07765 0.28285 0.11290 0.43806 0.24383 Iteration 1 RMS(Cart)= 0.00001344 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R2 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.85240 -0.00001 0.00000 0.00000 0.00000 2.85240 R5 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R6 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R7 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R8 2.85239 0.00000 0.00000 0.00001 0.00000 2.85239 R9 2.06011 0.00000 0.00000 0.00001 0.00000 2.06011 R10 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R11 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R12 2.85239 0.00000 -0.00001 0.00002 0.00001 2.85239 R13 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R14 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R15 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R16 2.85239 0.00001 -0.00001 0.00001 0.00001 2.85240 A1 1.92066 0.00000 0.00000 0.00001 0.00000 1.92066 A2 1.92065 0.00001 0.00000 0.00000 0.00000 1.92066 A3 1.90052 -0.00001 0.00000 0.00000 0.00000 1.90052 A4 1.92064 0.00000 0.00000 0.00000 0.00000 1.92065 A5 1.90049 0.00000 0.00000 0.00000 0.00000 1.90049 A6 1.90050 0.00000 0.00001 -0.00001 -0.00001 1.90050 A7 1.92065 0.00000 0.00000 0.00000 0.00000 1.92065 A8 1.92065 0.00000 -0.00001 0.00001 0.00000 1.92065 A9 1.90050 0.00000 0.00000 0.00000 0.00000 1.90051 A10 1.92066 0.00000 0.00000 0.00000 0.00000 1.92066 A11 1.90051 0.00000 0.00000 0.00000 0.00000 1.90051 A12 1.90049 0.00000 0.00001 -0.00001 -0.00001 1.90048 A13 1.92064 0.00000 0.00000 -0.00001 0.00000 1.92064 A14 1.92066 0.00000 0.00001 -0.00001 0.00000 1.92066 A15 1.90051 0.00000 -0.00001 0.00001 0.00000 1.90052 A16 1.92067 0.00000 -0.00001 0.00001 0.00000 1.92068 A17 1.90050 0.00000 0.00001 -0.00001 -0.00001 1.90049 A18 1.90049 0.00001 -0.00001 0.00001 0.00000 1.90049 A19 1.92065 0.00000 0.00000 0.00000 0.00000 1.92065 A20 1.92066 0.00000 0.00000 0.00000 0.00000 1.92066 A21 1.90049 0.00000 0.00001 -0.00001 0.00000 1.90049 A22 1.92066 0.00000 0.00000 0.00000 0.00000 1.92066 A23 1.90050 0.00000 0.00000 0.00000 0.00000 1.90050 A24 1.90051 0.00000 0.00000 0.00001 0.00000 1.90051 A25 1.91064 0.00000 0.00000 0.00000 0.00000 1.91064 A26 1.91062 0.00000 0.00000 -0.00001 0.00000 1.91062 A27 1.91062 0.00000 0.00000 0.00000 0.00000 1.91062 A28 1.91063 0.00000 0.00000 0.00000 0.00000 1.91064 A29 1.91065 0.00000 -0.00001 0.00001 0.00001 1.91066 A30 1.91063 0.00000 0.00000 -0.00001 0.00000 1.91063 D1 1.04715 0.00000 0.00002 -0.00001 0.00001 1.04716 D2 -1.04724 0.00000 0.00002 -0.00001 0.00001 -1.04723 D3 3.14156 0.00000 0.00002 0.00000 0.00002 3.14158 D4 3.14155 0.00000 0.00002 0.00000 0.00001 3.14157 D5 1.04716 0.00000 0.00002 0.00000 0.00001 1.04717 D6 -1.04722 0.00000 0.00001 0.00001 0.00002 -1.04720 D7 -1.04726 0.00000 0.00002 -0.00001 0.00001 -1.04724 D8 3.14154 0.00000 0.00002 0.00000 0.00001 3.14155 D9 1.04715 0.00000 0.00001 0.00001 0.00002 1.04717 D10 1.04732 0.00000 -0.00002 0.00001 -0.00001 1.04731 D11 -3.14148 0.00000 -0.00002 0.00001 -0.00001 -3.14149 D12 -1.04707 0.00000 -0.00002 0.00001 -0.00001 -1.04709 D13 -3.14147 0.00000 -0.00003 0.00002 -0.00001 -3.14148 D14 -1.04708 0.00000 -0.00002 0.00001 -0.00001 -1.04709 D15 1.04733 0.00000 -0.00002 0.00001 -0.00001 1.04731 D16 -1.04707 0.00000 -0.00002 0.00001 -0.00001 -1.04708 D17 1.04732 0.00000 -0.00002 0.00000 -0.00001 1.04731 D18 -3.14146 0.00000 -0.00002 0.00000 -0.00002 -3.14147 D19 -3.14147 0.00000 -0.00001 0.00000 -0.00001 -3.14149 D20 1.04732 0.00000 -0.00002 0.00000 -0.00001 1.04731 D21 -1.04710 0.00000 -0.00001 -0.00001 -0.00002 -1.04712 D22 -1.04709 0.00000 -0.00001 -0.00001 -0.00002 -1.04711 D23 -3.14149 0.00000 -0.00001 -0.00001 -0.00002 -3.14150 D24 1.04728 0.00000 0.00000 -0.00002 -0.00002 1.04726 D25 1.04731 0.00000 -0.00002 0.00000 -0.00001 1.04730 D26 -1.04708 0.00000 -0.00002 0.00000 -0.00001 -1.04709 D27 -3.14150 0.00000 -0.00001 -0.00001 -0.00002 -3.14152 D28 1.04730 0.00000 0.00001 0.00001 0.00002 1.04732 D29 -3.14148 0.00000 0.00001 0.00002 0.00002 -3.14146 D30 -1.04707 0.00000 0.00000 0.00002 0.00003 -1.04705 D31 -3.14150 0.00000 0.00001 0.00001 0.00002 -3.14148 D32 -1.04710 0.00000 0.00001 0.00001 0.00002 -1.04708 D33 1.04731 0.00000 0.00001 0.00002 0.00002 1.04733 D34 -1.04710 0.00000 0.00001 0.00001 0.00002 -1.04708 D35 1.04730 0.00000 0.00001 0.00001 0.00002 1.04733 D36 -3.14148 0.00000 0.00001 0.00002 0.00003 -3.14145 Item Value Threshold Converged? Maximum Force 0.000011 0.000015 YES RMS Force 0.000003 0.000010 YES Maximum Displacement 0.000051 0.000060 YES RMS Displacement 0.000013 0.000040 YES Predicted change in Energy=-4.687127D-10 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) 1.5094 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0902 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0902 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0902 -DE/DX = 0.0 ! ! R8 R(5,17) 1.5094 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0902 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0902 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0902 -DE/DX = 0.0 ! ! R12 R(9,17) 1.5094 -DE/DX = 0.0 ! ! R13 R(13,14) 1.0902 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0902 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0902 -DE/DX = 0.0 ! ! R16 R(13,17) 1.5094 -DE/DX = 0.0 ! ! A1 A(2,1,3) 110.0456 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.0454 -DE/DX = 0.0 ! ! A3 A(2,1,17) 108.8918 -DE/DX = 0.0 ! ! A4 A(3,1,4) 110.0448 -DE/DX = 0.0 ! ! A5 A(3,1,17) 108.8901 -DE/DX = 0.0 ! ! A6 A(4,1,17) 108.8908 -DE/DX = 0.0 ! ! A7 A(6,5,7) 110.0453 -DE/DX = 0.0 ! ! A8 A(6,5,8) 110.0451 -DE/DX = 0.0 ! ! A9 A(6,5,17) 108.8908 -DE/DX = 0.0 ! ! A10 A(7,5,8) 110.0457 -DE/DX = 0.0 ! ! A11 A(7,5,17) 108.8914 -DE/DX = 0.0 ! ! A12 A(8,5,17) 108.8901 -DE/DX = 0.0 ! ! A13 A(10,9,11) 110.0445 -DE/DX = 0.0 ! ! A14 A(10,9,12) 110.0457 -DE/DX = 0.0 ! ! A15 A(10,9,17) 108.8915 -DE/DX = 0.0 ! ! A16 A(11,9,12) 110.0465 -DE/DX = 0.0 ! ! A17 A(11,9,17) 108.8905 -DE/DX = 0.0 ! ! A18 A(12,9,17) 108.8899 -DE/DX = 0.0 ! ! A19 A(14,13,15) 110.045 -DE/DX = 0.0 ! ! A20 A(14,13,16) 110.0459 -DE/DX = 0.0 ! ! A21 A(14,13,17) 108.8902 -DE/DX = 0.0 ! ! A22 A(15,13,16) 110.0457 -DE/DX = 0.0 ! ! A23 A(15,13,17) 108.8906 -DE/DX = 0.0 ! ! A24 A(16,13,17) 108.8911 -DE/DX = 0.0 ! ! A25 A(1,17,5) 109.4714 -DE/DX = 0.0 ! ! A26 A(1,17,9) 109.4707 -DE/DX = 0.0 ! ! A27 A(1,17,13) 109.4705 -DE/DX = 0.0 ! ! A28 A(5,17,9) 109.4713 -DE/DX = 0.0 ! ! A29 A(5,17,13) 109.4722 -DE/DX = 0.0 ! ! A30 A(9,17,13) 109.4712 -DE/DX = 0.0 ! ! D1 D(2,1,17,5) 59.9973 -DE/DX = 0.0 ! ! D2 D(2,1,17,9) -60.0026 -DE/DX = 0.0 ! ! D3 D(2,1,17,13) 179.9981 -DE/DX = 0.0 ! ! D4 D(3,1,17,5) 179.9977 -DE/DX = 0.0 ! ! D5 D(3,1,17,9) 59.9978 -DE/DX = 0.0 ! ! D6 D(3,1,17,13) -60.0014 -DE/DX = 0.0 ! ! D7 D(4,1,17,5) -60.0034 -DE/DX = 0.0 ! ! D8 D(4,1,17,9) 179.9967 -DE/DX = 0.0 ! ! D9 D(4,1,17,13) 59.9975 -DE/DX = 0.0 ! ! D10 D(6,5,17,1) 60.0069 -DE/DX = 0.0 ! ! D11 D(6,5,17,9) -179.9936 -DE/DX = 0.0 ! ! D12 D(6,5,17,13) -59.9929 -DE/DX = 0.0 ! ! D13 D(7,5,17,1) -179.9928 -DE/DX = 0.0 ! ! D14 D(7,5,17,9) -59.9933 -DE/DX = 0.0 ! ! D15 D(7,5,17,13) 60.0074 -DE/DX = 0.0 ! ! D16 D(8,5,17,1) -59.9924 -DE/DX = 0.0 ! ! D17 D(8,5,17,9) 60.0071 -DE/DX = 0.0 ! ! D18 D(8,5,17,13) -179.9923 -DE/DX = 0.0 ! ! D19 D(10,9,17,1) -179.9931 -DE/DX = 0.0 ! ! D20 D(10,9,17,5) 60.007 -DE/DX = 0.0 ! ! D21 D(10,9,17,13) -59.9943 -DE/DX = 0.0 ! ! D22 D(11,9,17,1) -59.994 -DE/DX = 0.0 ! ! D23 D(11,9,17,5) -179.9939 -DE/DX = 0.0 ! ! D24 D(11,9,17,13) 60.0048 -DE/DX = 0.0 ! ! D25 D(12,9,17,1) 60.0066 -DE/DX = 0.0 ! ! D26 D(12,9,17,5) -59.9933 -DE/DX = 0.0 ! ! D27 D(12,9,17,13) -179.9946 -DE/DX = 0.0 ! ! D28 D(14,13,17,1) 60.0061 -DE/DX = 0.0 ! ! D29 D(14,13,17,5) -179.9935 -DE/DX = 0.0 ! ! D30 D(14,13,17,9) -59.9928 -DE/DX = 0.0 ! ! D31 D(15,13,17,1) -179.9948 -DE/DX = 0.0 ! ! D32 D(15,13,17,5) -59.9944 -DE/DX = 0.0 ! ! D33 D(15,13,17,9) 60.0063 -DE/DX = 0.0 ! ! D34 D(16,13,17,1) -59.9944 -DE/DX = 0.0 ! ! D35 D(16,13,17,5) 60.006 -DE/DX = 0.0 ! ! D36 D(16,13,17,9) -179.9933 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.509414 0.201261 0.000019 2 1 0 -1.862388 -0.314591 0.893197 3 1 0 -1.862337 1.232718 0.000176 4 1 0 -1.862395 -0.314306 -0.893320 5 6 0 0.503124 -1.221872 -0.000162 6 1 0 0.134629 -1.726413 -0.893531 7 1 0 1.593233 -1.210859 -0.000046 8 1 0 0.134435 -1.726670 0.892983 9 6 0 0.503168 0.912634 1.232508 10 1 0 1.593277 0.907210 1.222886 11 1 0 0.134517 1.938532 1.223108 12 1 0 0.134680 0.391219 2.116135 13 6 0 0.503129 0.912922 -1.232364 14 1 0 0.134652 1.938880 -1.222600 15 1 0 1.593238 0.907301 -1.222871 16 1 0 0.134444 0.391854 -2.116116 17 7 0 0.000009 0.201230 -0.000002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090165 0.000000 3 H 1.090164 1.786518 0.000000 4 H 1.090165 1.786517 1.786510 0.000000 5 C 2.464877 2.686429 3.408874 2.686464 0.000000 6 H 2.686491 3.028814 3.680087 2.445844 1.090164 7 H 3.408885 3.680013 4.232261 3.680096 1.090164 8 H 2.686362 2.445664 3.679970 3.028693 1.090165 9 C 2.464866 2.686460 2.686394 3.408873 2.464872 10 H 3.408879 3.680096 3.679978 4.232268 2.686498 11 H 2.686367 3.028702 2.445642 3.679973 3.408873 12 H 2.686461 2.445818 3.028775 3.680067 2.686360 13 C 2.464866 3.408881 2.686421 2.686400 2.464887 14 H 2.686461 3.680067 2.445775 3.028773 3.408882 15 H 3.408871 4.232271 3.680046 3.679990 2.686400 16 H 2.686378 3.679996 3.028677 2.445662 2.686503 17 N 1.509424 2.128943 2.128920 2.128931 1.509419 6 7 8 9 10 6 H 0.000000 7 H 1.786515 0.000000 8 H 1.786514 1.786520 0.000000 9 C 3.408875 2.686383 2.686479 0.000000 10 H 3.680060 2.445768 3.028924 1.090165 0.000000 11 H 4.232255 3.680030 3.680039 1.090164 1.786506 12 H 3.680007 3.028573 2.445722 1.090162 1.786517 13 C 2.686390 2.686518 3.408883 2.464872 2.686393 14 H 3.680035 3.680074 4.232250 2.686361 3.028585 15 H 3.028606 2.445793 3.680047 2.686479 2.445757 16 H 2.445766 3.028944 3.680057 3.408879 3.680044 17 N 2.128926 2.128933 2.128918 1.509419 2.128935 11 12 13 14 15 11 H 0.000000 12 H 1.786526 0.000000 13 C 2.686465 3.408867 0.000000 14 H 2.445707 3.680000 1.090165 0.000000 15 H 3.028880 3.680040 1.090164 1.786512 0.000000 16 H 3.680031 4.232251 1.090165 1.786522 1.786519 17 N 2.128922 2.128912 1.509421 2.128920 2.128925 16 17 16 H 0.000000 17 N 2.128932 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 0.377188 1.171614 0.873720 2 1 0 -0.376551 1.288127 1.652669 3 1 0 1.351582 0.977880 1.322588 4 1 0 0.421164 2.070739 0.258821 5 6 0 -1.348448 0.254704 -0.628636 6 1 0 -1.291108 1.160886 -1.231964 7 1 0 -1.611435 -0.596499 -1.256925 8 1 0 -2.088748 0.378419 0.162004 9 6 0 -0.064636 -1.253082 0.839015 10 1 0 -0.337400 -2.092568 0.199232 11 1 0 0.913177 -1.427901 1.288212 12 1 0 -0.815016 -1.117821 1.618174 13 6 0 1.035895 -0.173236 -1.084097 14 1 0 2.005161 -0.356613 -0.620033 15 1 0 0.754429 -1.021007 -1.709012 16 1 0 1.074788 0.736372 -1.683729 17 7 0 -0.000006 -0.000002 -0.000007 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174879 4.6174497 4.6174445 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.64880 -10.41434 -10.41434 -10.41434 -10.41432 Alpha occ. eigenvalues -- -1.19646 -0.92556 -0.92556 -0.92556 -0.80746 Alpha occ. eigenvalues -- -0.69896 -0.69896 -0.69896 -0.62247 -0.62247 Alpha occ. eigenvalues -- -0.58035 -0.58034 -0.58034 -0.57934 -0.57934 Alpha occ. eigenvalues -- -0.57934 Alpha virt. eigenvalues -- -0.13302 -0.06862 -0.06663 -0.06663 -0.06662 Alpha virt. eigenvalues -- -0.02631 -0.02631 -0.02631 -0.01162 -0.01162 Alpha virt. eigenvalues -- -0.00425 -0.00425 -0.00425 0.03887 0.03887 Alpha virt. eigenvalues -- 0.03887 0.29165 0.29165 0.29165 0.29680 Alpha virt. eigenvalues -- 0.29680 0.37132 0.44844 0.44844 0.44844 Alpha virt. eigenvalues -- 0.54825 0.54825 0.54825 0.62480 0.62480 Alpha virt. eigenvalues -- 0.62481 0.67852 0.67852 0.67852 0.67968 Alpha virt. eigenvalues -- 0.73003 0.73119 0.73119 0.73119 0.73826 Alpha virt. eigenvalues -- 0.73826 0.77916 0.77916 0.77916 1.03590 Alpha virt. eigenvalues -- 1.03590 1.27494 1.27495 1.27496 1.30285 Alpha virt. eigenvalues -- 1.30285 1.30285 1.58820 1.61880 1.61880 Alpha virt. eigenvalues -- 1.61880 1.63901 1.63902 1.69276 1.69276 Alpha virt. eigenvalues -- 1.69277 1.82226 1.82227 1.82227 1.83660 Alpha virt. eigenvalues -- 1.86858 1.86858 1.86859 1.90598 1.91321 Alpha virt. eigenvalues -- 1.91321 1.91321 1.92365 1.92365 2.10498 Alpha virt. eigenvalues -- 2.10498 2.10498 2.21820 2.21820 2.21820 Alpha virt. eigenvalues -- 2.40721 2.40721 2.44141 2.44141 2.44141 Alpha virt. eigenvalues -- 2.47240 2.47842 2.47843 2.47843 2.66409 Alpha virt. eigenvalues -- 2.66409 2.66409 2.71266 2.71267 2.75276 Alpha virt. eigenvalues -- 2.75277 2.75277 2.95983 3.03760 3.03761 Alpha virt. eigenvalues -- 3.03761 3.20524 3.20525 3.20525 3.23327 Alpha virt. eigenvalues -- 3.23327 3.23327 3.32453 3.32453 3.96325 Alpha virt. eigenvalues -- 4.31130 4.33175 4.33175 4.33176 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.928697 0.390121 0.390122 0.390122 -0.045924 -0.002990 2 H 0.390121 0.499899 -0.023037 -0.023037 -0.002990 -0.000389 3 H 0.390122 -0.023037 0.499900 -0.023036 0.003862 0.000010 4 H 0.390122 -0.023037 -0.023036 0.499899 -0.002989 0.003155 5 C -0.045924 -0.002990 0.003862 -0.002989 4.928706 0.390121 6 H -0.002990 -0.000389 0.000010 0.003155 0.390121 0.499897 7 H 0.003862 0.000010 -0.000192 0.000010 0.390122 -0.023037 8 H -0.002990 0.003156 0.000010 -0.000389 0.390122 -0.023037 9 C -0.045926 -0.002989 -0.002991 0.003862 -0.045926 0.003862 10 H 0.003862 0.000010 0.000010 -0.000192 -0.002990 0.000010 11 H -0.002990 -0.000389 0.003156 0.000010 0.003862 -0.000192 12 H -0.002990 0.003155 -0.000389 0.000010 -0.002989 0.000010 13 C -0.045923 0.003862 -0.002990 -0.002991 -0.045924 -0.002989 14 H -0.002990 0.000010 0.003155 -0.000389 0.003862 0.000010 15 H 0.003862 -0.000192 0.000010 0.000010 -0.002989 -0.000389 16 H -0.002990 0.000010 -0.000389 0.003156 -0.002990 0.003155 17 N 0.240686 -0.028839 -0.028839 -0.028838 0.240686 -0.028838 7 8 9 10 11 12 1 C 0.003862 -0.002990 -0.045926 0.003862 -0.002990 -0.002990 2 H 0.000010 0.003156 -0.002989 0.000010 -0.000389 0.003155 3 H -0.000192 0.000010 -0.002991 0.000010 0.003156 -0.000389 4 H 0.000010 -0.000389 0.003862 -0.000192 0.000010 0.000010 5 C 0.390122 0.390122 -0.045926 -0.002990 0.003862 -0.002989 6 H -0.023037 -0.023037 0.003862 0.000010 -0.000192 0.000010 7 H 0.499894 -0.023036 -0.002989 0.003155 0.000010 -0.000389 8 H -0.023036 0.499897 -0.002991 -0.000389 0.000010 0.003156 9 C -0.002989 -0.002991 4.928710 0.390122 0.390122 0.390123 10 H 0.003155 -0.000389 0.390122 0.499897 -0.023037 -0.023036 11 H 0.000010 0.000010 0.390122 -0.023037 0.499897 -0.023035 12 H -0.000389 0.003156 0.390123 -0.023036 -0.023035 0.499896 13 C -0.002990 0.003862 -0.045929 -0.002989 -0.002990 0.003863 14 H 0.000010 -0.000192 -0.002990 -0.000389 0.003156 0.000010 15 H 0.003155 0.000010 -0.002990 0.003156 -0.000389 0.000010 16 H -0.000389 0.000010 0.003862 0.000010 0.000010 -0.000192 17 N -0.028838 -0.028839 0.240687 -0.028837 -0.028839 -0.028840 13 14 15 16 17 1 C -0.045923 -0.002990 0.003862 -0.002990 0.240686 2 H 0.003862 0.000010 -0.000192 0.000010 -0.028839 3 H -0.002990 0.003155 0.000010 -0.000389 -0.028839 4 H -0.002991 -0.000389 0.000010 0.003156 -0.028838 5 C -0.045924 0.003862 -0.002989 -0.002990 0.240686 6 H -0.002989 0.000010 -0.000389 0.003155 -0.028838 7 H -0.002990 0.000010 0.003155 -0.000389 -0.028838 8 H 0.003862 -0.000192 0.000010 0.000010 -0.028839 9 C -0.045929 -0.002990 -0.002990 0.003862 0.240687 10 H -0.002989 -0.000389 0.003156 0.000010 -0.028837 11 H -0.002990 0.003156 -0.000389 0.000010 -0.028839 12 H 0.003863 0.000010 0.000010 -0.000192 -0.028840 13 C 4.928724 0.390122 0.390122 0.390121 0.240690 14 H 0.390122 0.499895 -0.023036 -0.023036 -0.028840 15 H 0.390122 -0.023036 0.499890 -0.023035 -0.028838 16 H 0.390121 -0.023036 -0.023035 0.499891 -0.028838 17 N 0.240690 -0.028840 -0.028838 -0.028838 6.780320 Mulliken charges: 1 1 C -0.195622 2 H 0.181627 3 H 0.181625 4 H 0.181626 5 C -0.195632 6 H 0.181628 7 H 0.181629 8 H 0.181628 9 C -0.195630 10 H 0.181627 11 H 0.181627 12 H 0.181628 13 C -0.195648 14 H 0.181630 15 H 0.181631 16 H 0.181633 17 N -0.397006 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.349256 5 C 0.349253 9 C 0.349251 13 C 0.349246 17 N -0.397006 Electronic spatial extent (au): = 447.1192 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.8377 YY= -25.8377 ZZ= -25.8378 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= -0.0001 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.4796 YYY= -0.1299 ZZZ= -0.0990 XYY= 0.1343 XXY= 0.1634 XXZ= -0.8113 XZZ= 0.3454 YZZ= -0.0336 YYZ= 0.9100 XYZ= 0.3217 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -172.0870 YYYY= -172.5936 ZZZZ= -179.8094 XXXY= -3.1280 XXXZ= 1.5886 YYYX= 2.9300 YYYZ= -1.0387 ZZZX= -3.2001 ZZZY= 0.8249 XXYY= -62.0933 XXZZ= -54.8776 YYZZ= -54.3676 XXYZ= 0.2142 YYXZ= 1.6113 ZZXY= 0.1979 N-N= 2.130905582283D+02 E-N=-9.116417845944D+02 KE= 2.120121213424D+02 1\1\GINC-CX1-29-15-1\FOpt\RB3LYP\6-31G(d,p)\C4H12N1(1+)\SCAN-USER-1\17 -Nov-2014\0\\# opt=tight b3lyp/6-31g(d,p) geom=connectivity integral=g rid=ultrafine scf=conver=9\\N+ opt\\1,1\C,-1.5094141164,0.2012607563,0 .0000194022\H,-1.8623881343,-0.3145905449,0.8931970536\H,-1.8623374144 ,1.2327175159,0.0001764735\H,-1.8623952437,-0.3143058383,-0.8933200005 \C,0.5031240383,-1.2218722508,-0.0001620938\H,0.1346289618,-1.72641295 2,-0.8935309333\H,1.5932325173,-1.2108590202,-0.0000464425\H,0.1344351 197,-1.7266702204,0.8929827844\C,0.5031679147,0.9126339609,1.232508076 9\H,1.5932765109,0.9072099446,1.2228861435\H,0.1345174777,1.9385318746 ,1.2231078302\H,0.1346798203,0.3912190781,2.1161349301\C,0.5031294436, 0.9129223421,-1.2323641124\H,0.1346523887,1.9388795829,-1.2225995484\H ,1.5932376261,0.9073012304,-1.2228713469\H,0.1344442664,0.3918539845,- 2.1161162467\N,0.0000094734,0.2012300862,-0.0000019786\\Version=ES64L- G09RevD.01\State=1-A\HF=-214.1812727\RMSD=8.317e-10\RMSF=4.207e-06\Dip ole=0.0000109,0.0000085,-0.0000096\Quadrupole=0.0000077,0.0000326,-0.0 000402,0.0000311,0.0000086,-0.0000393\PG=C01 [X(C4H12N1)]\\@ THERE'S NOTHING SO GREAT AS THE GREAT OUTDOORS. -- ZIGGY Job cpu time: 0 days 0 hours 18 minutes 13.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 17 12:52:29 2014.