Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/102212/Gau-19943.inp" -scrdir="/home/scan-user-1/run/102212/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 19944. 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.8293370.cx1b/rwf ---------------------------------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine ---------------------------------------------------------------- 1/14=-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=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=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=2,38=5/2; 7//1,2,3,16; 1/14=-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(CH3)4+ optimisation --------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -2.0318 -1.22949 0. H -2.38848 -1.73558 0.87267 H -2.38846 -0.22068 0.00196 H -2.38848 -1.73219 -0.87463 C 0.02154 -0.50355 -1.2574 H -0.33542 0.50515 -1.25759 H 1.09154 -0.50324 -1.25722 H -0.33483 -1.00817 -2.13106 C 0.02154 -0.50355 1.2574 H -0.33534 -1.0078 2.13106 H 1.09154 -0.50379 1.25753 H -0.33491 0.50533 1.25728 C 0.02151 -2.68144 0. H -0.33532 -3.1859 -0.87355 H 1.09151 -2.68145 -0.0002 H -0.335 -3.18578 0.87375 N -0.4918 -1.22951 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) 109.4713 estimate D2E/DX2 ! ! A29 A(5,17,13) 109.4712 estimate D2E/DX2 ! ! A30 A(9,17,13) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,17,5) 179.8889 estimate D2E/DX2 ! ! D2 D(2,1,17,9) -60.1111 estimate D2E/DX2 ! ! D3 D(2,1,17,13) 59.8889 estimate D2E/DX2 ! ! D4 D(3,1,17,5) -60.1111 estimate D2E/DX2 ! ! D5 D(3,1,17,9) 59.8889 estimate D2E/DX2 ! ! D6 D(3,1,17,13) 179.8889 estimate D2E/DX2 ! ! D7 D(4,1,17,5) 59.8889 estimate D2E/DX2 ! ! D8 D(4,1,17,9) 179.8889 estimate D2E/DX2 ! ! D9 D(4,1,17,13) -60.1111 estimate D2E/DX2 ! ! D10 D(6,5,17,1) 59.9786 estimate D2E/DX2 ! ! D11 D(6,5,17,9) -60.0214 estimate D2E/DX2 ! ! D12 D(6,5,17,13) 179.9786 estimate D2E/DX2 ! ! D13 D(7,5,17,1) 179.9786 estimate D2E/DX2 ! ! D14 D(7,5,17,9) 59.9786 estimate D2E/DX2 ! ! D15 D(7,5,17,13) -60.0214 estimate D2E/DX2 ! ! D16 D(8,5,17,1) -60.0214 estimate D2E/DX2 ! ! D17 D(8,5,17,9) 179.9786 estimate D2E/DX2 ! ! D18 D(8,5,17,13) 59.9786 estimate D2E/DX2 ! ! D19 D(10,9,17,1) 59.9855 estimate D2E/DX2 ! ! D20 D(10,9,17,5) 179.9855 estimate D2E/DX2 ! ! D21 D(10,9,17,13) -60.0145 estimate D2E/DX2 ! ! D22 D(11,9,17,1) 179.9855 estimate D2E/DX2 ! ! D23 D(11,9,17,5) -60.0145 estimate D2E/DX2 ! ! D24 D(11,9,17,13) 59.9855 estimate D2E/DX2 ! ! D25 D(12,9,17,1) -60.0145 estimate D2E/DX2 ! ! D26 D(12,9,17,5) 59.9855 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) -60.0112 estimate D2E/DX2 ! ! D30 D(14,13,17,9) 179.9887 estimate D2E/DX2 ! ! D31 D(15,13,17,1) 179.9888 estimate D2E/DX2 ! ! D32 D(15,13,17,5) 59.9888 estimate D2E/DX2 ! ! D33 D(15,13,17,9) -60.0112 estimate D2E/DX2 ! ! D34 D(16,13,17,1) -60.0112 estimate D2E/DX2 ! ! D35 D(16,13,17,5) 179.9888 estimate D2E/DX2 ! ! D36 D(16,13,17,9) 59.9888 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 -2.031803 -1.229489 0.000000 2 1 0 -2.388476 -1.735581 0.872672 3 1 0 -2.388457 -0.220681 0.001956 4 1 0 -2.388476 -1.732193 -0.874628 5 6 0 0.021539 -0.503552 -1.257405 6 1 0 -0.335423 0.505149 -1.257594 7 1 0 1.091539 -0.503239 -1.257216 8 1 0 -0.334826 -1.008168 -2.131056 9 6 0 0.021539 -0.503552 1.257405 10 1 0 -0.335343 -1.007803 2.131056 11 1 0 1.091539 -0.503786 1.257532 12 1 0 -0.334907 0.505332 1.257278 13 6 0 0.021512 -2.681440 0.000000 14 1 0 -0.335322 -3.185896 -0.873552 15 1 0 1.091512 -2.681453 -0.000198 16 1 0 -0.334999 -3.185782 0.873750 17 7 0 -0.491803 -1.229508 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 2.514809 3.444313 2.733878 2.732078 0.000000 6 H 2.732804 3.711324 2.515600 3.060619 1.070000 7 H 3.444314 4.262111 3.711567 3.710419 1.070000 8 H 2.733151 3.710659 3.063867 2.514021 1.070000 9 C 2.514809 2.733878 2.732078 3.444313 2.514810 10 H 2.732860 2.515660 3.060704 3.711365 3.444314 11 H 3.444314 3.711595 3.710390 4.262112 2.733095 12 H 2.733095 3.063782 2.513960 3.710618 2.732861 13 C 2.514810 2.732078 3.444313 2.733878 2.514809 14 H 2.732886 3.060744 3.711385 2.515690 2.733068 15 H 3.444314 3.710376 4.262111 3.711609 2.732886 16 H 2.733069 2.513932 3.710598 3.063742 3.444314 17 N 1.540000 2.148263 2.148263 2.148263 1.540000 6 7 8 9 10 6 H 0.000000 7 H 1.747303 0.000000 8 H 1.747303 1.747303 0.000000 9 C 2.733152 2.732804 3.444315 0.000000 10 H 3.711061 3.710925 4.262112 1.070000 0.000000 11 H 3.062683 2.514749 3.710990 1.070000 1.747303 12 H 2.514871 3.061804 3.710996 1.070000 1.747303 13 C 3.444314 2.733150 2.732804 2.514809 2.733094 14 H 3.710970 3.062642 2.514719 3.444314 3.711032 15 H 3.711014 2.514898 3.061843 2.733068 3.062558 16 H 4.262112 3.711073 3.710911 2.732886 2.514838 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 2.732860 3.444314 0.000000 14 H 3.710952 4.262112 1.070000 0.000000 15 H 2.514780 3.710999 1.070000 1.747303 0.000000 16 H 3.061927 3.710986 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 0.609663 1.414176 -0.004051 2 1 0 1.209795 1.541343 -0.880733 3 1 0 -0.175512 2.141081 -0.000784 4 1 0 1.218302 1.542682 0.866549 5 6 0 -0.861494 -0.183991 1.263161 6 1 0 -1.646433 0.543155 1.268571 7 1 0 -1.285391 -1.166438 1.265789 8 1 0 -0.251226 -0.056525 2.132774 9 6 0 -0.878217 -0.183985 -1.251593 10 1 0 -0.279698 -0.055898 -2.129243 11 1 0 -1.301611 -1.166650 -1.248907 12 1 0 -1.663529 0.542758 -1.246242 13 6 0 1.130047 -1.046201 -0.007517 14 1 0 1.740353 -0.918241 0.861997 15 1 0 0.706451 -2.028777 -0.004504 16 1 0 1.728501 -0.918489 -0.885266 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 210.8242935799 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-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -214.175558966 A.U. after 11 cycles NFock= 11 Conv=0.50D-08 -V/T= 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.64892 -10.40918 -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 0.29126 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 4.32961 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 0.496428 -0.024314 -0.024314 0.003393 0.000004 3 H 0.392625 -0.024314 0.496429 -0.024314 -0.002402 0.002699 4 H 0.392626 -0.024314 -0.024314 0.496428 -0.002405 -0.000332 5 C -0.041132 0.003393 -0.002402 -0.002405 4.904609 0.392626 6 H -0.002397 0.000004 0.002699 -0.000332 0.392626 0.496424 7 H 0.003393 -0.000165 0.000003 0.000004 0.392625 -0.024314 8 H -0.002411 0.000004 -0.000328 0.002707 0.392624 -0.024313 9 C -0.041133 -0.002402 -0.002406 0.003393 -0.041133 -0.002405 10 H -0.002396 0.002698 -0.000332 0.000004 0.003393 0.000004 11 H 0.003393 0.000003 0.000004 -0.000165 -0.002406 -0.000330 12 H -0.002411 -0.000329 0.002708 0.000004 -0.002402 0.002703 13 C -0.041132 -0.002406 0.003393 -0.002402 -0.041133 0.003393 14 H -0.002396 -0.000332 0.000004 0.002698 -0.002406 0.000004 15 H 0.003393 0.000004 -0.000165 0.000003 -0.002402 0.000004 16 H -0.002411 0.002708 0.000004 -0.000329 0.003393 -0.000165 17 N 0.240168 -0.026903 -0.026903 -0.026904 0.240170 -0.026904 7 8 9 10 11 12 1 C 0.003393 -0.002411 -0.041133 -0.002396 0.003393 -0.002411 2 H -0.000165 0.000004 -0.002402 0.002698 0.000003 -0.000329 3 H 0.000003 -0.000328 -0.002406 -0.000332 0.000004 0.002708 4 H 0.000004 0.002707 0.003393 0.000004 -0.000165 0.000004 5 C 0.392625 0.392624 -0.041133 0.003393 -0.002406 -0.002402 6 H -0.024314 -0.024313 -0.002405 0.000004 -0.000330 0.002703 7 H 0.496427 -0.024314 -0.002402 0.000004 0.002703 -0.000331 8 H -0.024314 0.496427 0.003393 -0.000165 0.000004 0.000004 9 C -0.002402 0.003393 4.904609 0.392626 0.392625 0.392625 10 H 0.000004 -0.000165 0.392626 0.496426 -0.024316 -0.024313 11 H 0.002703 0.000004 0.392625 -0.024316 0.496427 -0.024312 12 H -0.000331 0.000004 0.392625 -0.024313 -0.024312 0.496424 13 C -0.002405 -0.002403 -0.041131 -0.002405 -0.002402 0.003393 14 H -0.000330 0.002704 0.003393 0.000004 0.000004 -0.000165 15 H 0.002702 -0.000331 -0.002406 -0.000330 0.002703 0.000004 16 H 0.000004 0.000004 -0.002403 0.002703 -0.000331 0.000004 17 N -0.026904 -0.026902 0.240171 -0.026906 -0.026904 -0.026900 13 14 15 16 17 1 C -0.041132 -0.002396 0.003393 -0.002411 0.240168 2 H -0.002406 -0.000332 0.000004 0.002708 -0.026903 3 H 0.003393 0.000004 -0.000165 0.000004 -0.026903 4 H -0.002402 0.002698 0.000003 -0.000329 -0.026904 5 C -0.041133 -0.002406 -0.002402 0.003393 0.240170 6 H 0.003393 0.000004 0.000004 -0.000165 -0.026904 7 H -0.002405 -0.000330 0.002702 0.000004 -0.026904 8 H -0.002403 0.002704 -0.000331 0.000004 -0.026902 9 C -0.041131 0.003393 -0.002406 -0.002403 0.240171 10 H -0.002405 0.000004 -0.000330 0.002703 -0.026906 11 H -0.002402 0.000004 0.002703 -0.000331 -0.026904 12 H 0.003393 -0.000165 0.000004 0.000004 -0.026900 13 C 4.904574 0.392627 0.392627 0.392625 0.240160 14 H 0.392627 0.496436 -0.024316 -0.024316 -0.026906 15 H 0.392627 -0.024316 0.496435 -0.024314 -0.026902 16 H 0.392625 -0.024316 -0.024314 0.496437 -0.026902 17 N 0.240160 -0.026906 -0.026902 -0.026902 6.781734 Mulliken charges: 1 1 C -0.195002 2 H 0.183298 3 H 0.183296 4 H 0.183298 5 C -0.195012 6 H 0.183300 7 H 0.183300 8 H 0.183297 9 C -0.195013 10 H 0.183302 11 H 0.183300 12 H 0.183297 13 C -0.194972 14 H 0.183293 15 H 0.183290 16 H 0.183289 17 N -0.419561 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.354890 5 C 0.354886 9 C 0.354885 13 C 0.354900 17 N -0.419561 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= 0.2409 YYY= 1.1409 ZZZ= 0.0413 XYY= 1.6365 XXY= -0.7434 XXZ= -0.0297 XZZ= -1.8776 YZZ= -0.3973 YYZ= -0.0116 XYZ= 0.0035 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -181.6452 YYYY= -172.4865 ZZZZ= -173.2882 XXXY= -3.7948 XXXZ= 0.1056 YYYX= 1.7675 YYYZ= -0.0143 ZZZX= -0.0547 ZZZY= -0.0340 XXYY= -55.6555 XXZZ= -54.8536 YYZZ= -64.0124 XXYZ= 0.0483 YYXZ= -0.0509 ZZXY= 2.0275 N-N= 2.108242935799D+02 E-N=-9.072956355914D+02 KE= 2.121355856760D+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 0.022786003 -0.000000720 0.000000044 2 1 -0.001766517 -0.007361630 0.012707974 3 1 -0.001762685 0.014687820 0.000020509 4 1 -0.001766318 -0.007325830 -0.012728668 5 6 -0.007598135 -0.010733096 0.018607894 6 1 -0.006339487 0.013070149 0.002793786 7 1 0.014435422 -0.001608800 0.002799491 8 1 -0.006329904 -0.008960782 -0.009920055 9 6 -0.007598353 -0.010738004 -0.018602050 10 1 -0.006337996 -0.008956021 0.009921818 11 1 0.014435065 -0.001617689 -0.002794213 12 1 -0.006331393 0.013070435 -0.002799312 13 6 -0.007592652 0.021492960 -0.000004297 14 1 -0.006338823 -0.004109145 -0.012716422 15 1 0.014431363 0.003234617 -0.000004032 16 1 -0.006332073 -0.004106202 0.012719239 17 7 0.000006482 -0.000038063 -0.000001704 ------------------------------------------------------------------- Cartesian Forces: Max 0.022786003 RMS 0.009602416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017511942 RMS 0.006967097 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=-1.21092860D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03879531 RMS(Int)= 0.00033584 Iteration 2 RMS(Cart)= 0.00044855 RMS(Int)= 0.00010720 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00010720 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01443 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 -0.05883 -0.05883 2.85135 R5 2.02201 0.01444 0.00000 0.03755 0.03755 2.05956 R6 2.02201 0.01444 0.00000 0.03755 0.03755 2.05956 R7 2.02201 0.01443 0.00000 0.03755 0.03755 2.05955 R8 2.91018 -0.01749 0.00000 -0.05881 -0.05881 2.85136 R9 2.02201 0.01444 0.00000 0.03755 0.03755 2.05956 R10 2.02201 0.01444 0.00000 0.03755 0.03755 2.05956 R11 2.02201 0.01443 0.00000 0.03755 0.03755 2.05955 R12 2.91018 -0.01748 0.00000 -0.05881 -0.05881 2.85137 R13 2.02201 0.01443 0.00000 0.03755 0.03755 2.05955 R14 2.02201 0.01443 0.00000 0.03754 0.03754 2.05955 R15 2.02201 0.01443 0.00000 0.03754 0.03754 2.05955 R16 2.91018 -0.01751 0.00000 -0.05890 -0.05890 2.85127 A1 1.91063 0.00327 0.00000 0.01898 0.01878 1.92941 A2 1.91063 0.00327 0.00000 0.01898 0.01878 1.92941 A3 1.91063 -0.00326 0.00000 -0.01896 -0.01916 1.89148 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 -0.00326 0.00000 -0.01896 -0.01916 1.89148 A7 1.91063 0.00326 0.00000 0.01897 0.01877 1.92940 A8 1.91063 0.00327 0.00000 0.01897 0.01877 1.92940 A9 1.91063 -0.00326 0.00000 -0.01897 -0.01916 1.89147 A10 1.91063 0.00327 0.00000 0.01897 0.01877 1.92941 A11 1.91063 -0.00326 0.00000 -0.01896 -0.01916 1.89147 A12 1.91063 -0.00327 0.00000 -0.01898 -0.01917 1.89146 A13 1.91063 0.00326 0.00000 0.01897 0.01877 1.92940 A14 1.91063 0.00327 0.00000 0.01897 0.01877 1.92940 A15 1.91063 -0.00327 0.00000 -0.01898 -0.01917 1.89146 A16 1.91063 0.00327 0.00000 0.01898 0.01877 1.92941 A17 1.91063 -0.00326 0.00000 -0.01896 -0.01916 1.89148 A18 1.91063 -0.00327 0.00000 -0.01898 -0.01917 1.89146 A19 1.91063 0.00327 0.00000 0.01900 0.01880 1.92943 A20 1.91063 0.00327 0.00000 0.01900 0.01880 1.92943 A21 1.91063 -0.00327 0.00000 -0.01901 -0.01920 1.89143 A22 1.91063 0.00327 0.00000 0.01900 0.01880 1.92943 A23 1.91063 -0.00327 0.00000 -0.01899 -0.01919 1.89145 A24 1.91063 -0.00327 0.00000 -0.01901 -0.01920 1.89143 A25 1.91063 0.00000 0.00000 -0.00003 -0.00003 1.91061 A26 1.91063 0.00000 0.00000 -0.00003 -0.00003 1.91060 A27 1.91063 0.00000 0.00000 0.00003 0.00003 1.91067 A28 1.91063 0.00000 0.00000 -0.00002 -0.00002 1.91062 A29 1.91063 0.00000 0.00000 0.00002 0.00002 1.91065 A30 1.91063 0.00000 0.00000 0.00002 0.00002 1.91066 D1 3.13965 0.00001 0.00000 0.00038 0.00038 3.14004 D2 -1.04914 0.00000 0.00000 0.00033 0.00033 -1.04881 D3 1.04526 0.00001 0.00000 0.00036 0.00036 1.04561 D4 -1.04914 0.00001 0.00000 0.00037 0.00037 -1.04876 D5 1.04526 0.00000 0.00000 0.00032 0.00032 1.04558 D6 3.13965 0.00001 0.00000 0.00035 0.00035 3.14000 D7 1.04526 0.00001 0.00000 0.00036 0.00036 1.04562 D8 3.13965 0.00000 0.00000 0.00030 0.00031 3.13996 D9 -1.04914 0.00000 0.00000 0.00033 0.00033 -1.04880 D10 1.04682 0.00000 0.00000 -0.00005 -0.00005 1.04678 D11 -1.04757 0.00000 0.00000 0.00002 0.00002 -1.04755 D12 3.14122 0.00000 0.00000 -0.00001 -0.00001 3.14121 D13 3.14122 0.00000 0.00000 -0.00004 -0.00004 3.14118 D14 1.04682 0.00000 0.00000 0.00002 0.00002 1.04685 D15 -1.04757 0.00000 0.00000 -0.00001 -0.00001 -1.04758 D16 -1.04757 0.00000 0.00000 -0.00004 -0.00004 -1.04761 D17 3.14122 0.00000 0.00000 0.00002 0.00002 3.14124 D18 1.04682 0.00000 0.00000 -0.00001 -0.00001 1.04682 D19 1.04694 0.00000 0.00000 0.00002 0.00002 1.04696 D20 3.14134 0.00000 0.00000 -0.00004 -0.00004 3.14130 D21 -1.04745 0.00000 0.00000 -0.00002 -0.00002 -1.04747 D22 3.14134 0.00000 0.00000 0.00002 0.00002 3.14136 D23 -1.04745 0.00000 0.00000 -0.00004 -0.00004 -1.04749 D24 1.04694 0.00000 0.00000 -0.00002 -0.00002 1.04693 D25 -1.04745 0.00000 0.00000 0.00003 0.00003 -1.04742 D26 1.04694 0.00000 0.00000 -0.00004 -0.00004 1.04691 D27 3.14134 0.00000 0.00000 -0.00001 -0.00001 3.14133 D28 1.04700 0.00000 0.00000 -0.00005 -0.00005 1.04695 D29 -1.04739 0.00000 0.00000 -0.00005 -0.00005 -1.04744 D30 3.14140 0.00000 0.00000 -0.00005 -0.00005 3.14134 D31 3.14140 0.00000 0.00000 -0.00005 -0.00005 3.14135 D32 1.04700 0.00000 0.00000 -0.00004 -0.00004 1.04696 D33 -1.04739 0.00000 0.00000 -0.00005 -0.00005 -1.04744 D34 -1.04739 0.00000 0.00000 -0.00004 -0.00004 -1.04743 D35 3.14140 0.00000 0.00000 -0.00004 -0.00004 3.14136 D36 1.04700 0.00000 0.00000 -0.00004 -0.00004 1.04696 Item Value Threshold Converged? Maximum Force 0.017512 0.000450 NO RMS Force 0.006967 0.000300 NO Maximum Displacement 0.094981 0.001800 NO RMS Displacement 0.039163 0.001200 NO Predicted change in Energy=-6.293193D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.000658 -1.229498 -0.000002 2 1 0 -2.344220 -1.748083 0.894902 3 1 0 -2.344101 -0.195155 0.001673 4 1 0 -2.344215 -1.745178 -0.896585 5 6 0 0.011158 -0.518207 -1.231966 6 1 0 -0.362241 0.505547 -1.214032 7 1 0 1.100830 -0.528300 -1.213693 8 1 0 -0.361597 -1.046003 -2.109633 9 6 0 0.011151 -0.518270 1.232008 10 1 0 -0.362155 -1.045726 2.109649 11 1 0 1.100823 -0.528942 1.214079 12 1 0 -0.361705 0.505673 1.213786 13 6 0 0.011146 -2.652095 -0.000039 14 1 0 -0.362150 -3.148378 -0.895677 15 1 0 1.100811 -2.631191 -0.000288 16 1 0 -0.361744 -3.148284 0.895818 17 7 0 -0.491790 -1.229554 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089871 0.000000 3 H 1.089873 1.791492 0.000000 4 H 1.089871 1.791489 1.791491 0.000000 5 C 2.463954 3.403522 2.678334 2.676886 0.000000 6 H 2.677435 3.668063 2.428310 3.015751 1.089872 7 H 3.403521 4.219291 3.668195 3.667381 1.089872 8 H 2.677823 3.667552 3.018589 2.427160 1.089869 9 C 2.463954 2.678405 2.676816 3.403522 2.463973 10 H 2.677515 2.428476 3.015816 3.668138 3.403531 11 H 3.403521 3.668310 3.667267 4.219291 2.677801 12 H 2.677735 3.018521 2.426989 3.667471 2.677509 13 C 2.463968 2.676920 3.403491 2.678436 2.463964 14 H 2.677506 3.015890 3.668091 2.428487 2.677731 15 H 3.403506 3.667353 4.219206 3.668320 2.677513 16 H 2.677736 2.427091 3.667452 3.018543 3.403501 17 N 1.508868 2.121608 2.121566 2.121606 1.508877 6 7 8 9 10 6 H 0.000000 7 H 1.791485 0.000000 8 H 1.791482 1.791485 0.000000 9 C 2.677822 2.677490 3.403529 0.000000 10 H 3.667874 3.667786 4.219282 1.089872 0.000000 11 H 3.017688 2.427772 3.667845 1.089872 1.791485 12 H 2.427817 3.016747 3.667808 1.089868 1.791483 13 C 3.403512 2.677848 2.677472 2.463970 2.677789 14 H 3.667767 3.017657 2.427688 3.403507 3.667850 15 H 3.667809 2.427860 3.016753 2.677750 3.017582 16 H 4.219235 3.667898 3.667741 2.677508 2.427784 17 N 2.121610 2.121614 2.121602 1.508880 2.121607 11 12 13 14 15 11 H 0.000000 12 H 1.791484 0.000000 13 C 2.677547 3.403511 0.000000 14 H 3.667806 4.219232 1.089869 0.000000 15 H 2.427785 3.667812 1.089865 1.791496 0.000000 16 H 3.016844 3.667766 1.089867 1.791495 1.791496 17 N 2.121618 2.121606 1.508830 2.121539 2.121547 16 17 16 H 0.000000 17 N 2.121539 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 -0.124924 0.824344 -1.257578 2 1 0 -0.958042 0.434792 -1.842370 3 1 0 -0.308911 1.860051 -0.972480 4 1 0 0.806851 0.741274 -1.816787 5 6 0 1.149779 0.517758 0.828617 6 1 0 0.948866 1.558386 1.082681 7 1 0 1.223492 -0.088936 1.731008 8 1 0 2.062300 0.437493 0.238127 9 6 0 -1.278203 0.099455 0.795603 10 1 0 -2.095454 -0.278192 0.181350 11 1 0 -1.168731 -0.501570 1.698158 12 1 0 -1.443471 1.146078 1.050708 13 6 0 0.253346 -1.441551 -0.366639 14 1 0 1.178841 -1.492623 -0.939932 15 1 0 0.340698 -2.019674 0.553116 16 1 0 -0.586472 -1.796872 -0.963516 17 7 0 0.000006 -0.000034 -0.000011 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6303994 4.6303775 4.6303491 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 213.3530070605 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= 0.699245 0.257420 -0.651350 0.143298 Ang= 91.27 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-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -214.181107526 A.U. after 10 cycles NFock= 10 Conv=0.86D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002554143 0.000004910 0.000000651 2 1 -0.001393438 0.000202383 -0.000327849 3 1 -0.001393962 -0.000389838 -0.000005911 4 1 -0.001395346 0.000186248 0.000339470 5 6 -0.000842716 -0.001197207 0.002080947 6 1 0.000645389 0.000335122 -0.001249135 7 1 0.000100405 0.000723214 -0.001249855 8 1 0.000649426 0.000914258 -0.000918026 9 6 -0.000842495 -0.001209013 -0.002075941 10 1 0.000644445 0.000913072 0.000917540 11 1 0.000103516 0.000723165 0.001248840 12 1 0.000650430 0.000339583 0.001250899 13 6 -0.000844435 0.002394064 -0.000005170 14 1 0.000648050 -0.001255961 0.000333176 15 1 0.000100932 -0.001449911 0.000000008 16 1 0.000650261 -0.001254565 -0.000335519 17 7 -0.000034605 0.000020475 -0.000004125 ------------------------------------------------------------------- Cartesian Forces: Max 0.002554143 RMS 0.001001071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001661726 RMS 0.000899907 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 5.9558D-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 0.17409 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=-2.42370220D-04 EMin= 2.29999837D-03 Quartic linear search produced a step of -0.07896. Iteration 1 RMS(Cart)= 0.00805837 RMS(Int)= 0.00002896 Iteration 2 RMS(Cart)= 0.00002559 RMS(Int)= 0.00001238 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001238 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05956 0.00007 -0.00297 0.00408 0.00112 2.06067 R2 2.05956 0.00007 -0.00297 0.00407 0.00111 2.06067 R3 2.05956 0.00007 -0.00297 0.00408 0.00112 2.06067 R4 2.85135 0.00163 0.00465 -0.00091 0.00374 2.85508 R5 2.05956 0.00007 -0.00297 0.00408 0.00112 2.06068 R6 2.05956 0.00007 -0.00297 0.00408 0.00112 2.06068 R7 2.05955 0.00007 -0.00296 0.00408 0.00112 2.06067 R8 2.85136 0.00164 0.00464 -0.00087 0.00377 2.85514 R9 2.05956 0.00008 -0.00297 0.00409 0.00112 2.06068 R10 2.05956 0.00008 -0.00297 0.00409 0.00112 2.06068 R11 2.05955 0.00008 -0.00296 0.00409 0.00112 2.06068 R12 2.85137 0.00164 0.00464 -0.00086 0.00378 2.85515 R13 2.05955 0.00008 -0.00296 0.00409 0.00112 2.06068 R14 2.05955 0.00007 -0.00296 0.00408 0.00112 2.06066 R15 2.05955 0.00007 -0.00296 0.00408 0.00112 2.06067 R16 2.85127 0.00166 0.00465 -0.00081 0.00384 2.85512 A1 1.92941 -0.00149 -0.00148 -0.00656 -0.00807 1.92135 A2 1.92941 -0.00149 -0.00148 -0.00654 -0.00804 1.92137 A3 1.89148 0.00155 0.00151 0.00681 0.00830 1.89978 A4 1.92941 -0.00149 -0.00148 -0.00653 -0.00804 1.92137 A5 1.89142 0.00155 0.00152 0.00683 0.00833 1.89975 A6 1.89148 0.00155 0.00151 0.00684 0.00833 1.89980 A7 1.92940 -0.00149 -0.00148 -0.00655 -0.00806 1.92135 A8 1.92940 -0.00149 -0.00148 -0.00654 -0.00804 1.92136 A9 1.89147 0.00155 0.00151 0.00681 0.00830 1.89977 A10 1.92941 -0.00149 -0.00148 -0.00655 -0.00806 1.92135 A11 1.89147 0.00155 0.00151 0.00683 0.00832 1.89979 A12 1.89146 0.00156 0.00151 0.00686 0.00835 1.89981 A13 1.92940 -0.00149 -0.00148 -0.00653 -0.00803 1.92137 A14 1.92940 -0.00149 -0.00148 -0.00654 -0.00805 1.92135 A15 1.89146 0.00155 0.00151 0.00682 0.00831 1.89977 A16 1.92941 -0.00149 -0.00148 -0.00657 -0.00807 1.92133 A17 1.89148 0.00155 0.00151 0.00683 0.00832 1.89980 A18 1.89146 0.00156 0.00151 0.00685 0.00834 1.89980 A19 1.92943 -0.00149 -0.00148 -0.00657 -0.00808 1.92135 A20 1.92943 -0.00149 -0.00148 -0.00656 -0.00807 1.92136 A21 1.89143 0.00156 0.00152 0.00686 0.00836 1.89979 A22 1.92943 -0.00149 -0.00148 -0.00658 -0.00809 1.92134 A23 1.89145 0.00156 0.00151 0.00686 0.00835 1.89980 A24 1.89143 0.00156 0.00152 0.00686 0.00835 1.89978 A25 1.91061 0.00000 0.00000 0.00005 0.00005 1.91066 A26 1.91060 0.00000 0.00000 0.00000 0.00001 1.91061 A27 1.91067 0.00000 0.00000 0.00002 0.00002 1.91069 A28 1.91062 0.00000 0.00000 -0.00003 -0.00003 1.91059 A29 1.91065 0.00000 0.00000 -0.00002 -0.00002 1.91063 A30 1.91066 0.00000 0.00000 -0.00003 -0.00003 1.91062 D1 3.14004 0.00001 -0.00003 0.00210 0.00207 -3.14108 D2 -1.04881 0.00001 -0.00003 0.00209 0.00207 -1.04674 D3 1.04561 0.00001 -0.00003 0.00207 0.00204 1.04766 D4 -1.04876 0.00000 -0.00003 0.00207 0.00204 -1.04672 D5 1.04558 0.00000 -0.00003 0.00207 0.00204 1.04762 D6 3.14000 0.00000 -0.00003 0.00205 0.00202 -3.14117 D7 1.04562 0.00001 -0.00003 0.00209 0.00206 1.04768 D8 3.13996 0.00001 -0.00002 0.00209 0.00206 -3.14116 D9 -1.04880 0.00001 -0.00003 0.00207 0.00204 -1.04676 D10 1.04678 0.00000 0.00000 -0.00054 -0.00053 1.04624 D11 -1.04755 0.00000 0.00000 -0.00056 -0.00056 -1.04811 D12 3.14121 0.00000 0.00000 -0.00049 -0.00049 3.14072 D13 3.14118 0.00000 0.00000 -0.00056 -0.00056 3.14062 D14 1.04685 0.00000 0.00000 -0.00058 -0.00058 1.04627 D15 -1.04758 0.00000 0.00000 -0.00051 -0.00051 -1.04809 D16 -1.04761 0.00000 0.00000 -0.00055 -0.00055 -1.04816 D17 3.14124 0.00000 0.00000 -0.00057 -0.00057 3.14067 D18 1.04682 0.00000 0.00000 -0.00050 -0.00050 1.04632 D19 1.04696 0.00000 0.00000 -0.00023 -0.00023 1.04673 D20 3.14130 0.00000 0.00000 -0.00018 -0.00018 3.14112 D21 -1.04747 0.00000 0.00000 -0.00025 -0.00024 -1.04771 D22 3.14136 0.00000 0.00000 -0.00022 -0.00022 3.14114 D23 -1.04749 0.00000 0.00000 -0.00017 -0.00017 -1.04766 D24 1.04693 0.00000 0.00000 -0.00023 -0.00023 1.04670 D25 -1.04742 0.00000 0.00000 -0.00024 -0.00024 -1.04766 D26 1.04691 0.00000 0.00000 -0.00019 -0.00019 1.04672 D27 3.14133 0.00000 0.00000 -0.00025 -0.00025 3.14108 D28 1.04695 0.00000 0.00000 -0.00002 -0.00001 1.04694 D29 -1.04744 0.00000 0.00000 -0.00008 -0.00008 -1.04752 D30 3.14134 0.00000 0.00000 -0.00001 -0.00001 3.14133 D31 3.14135 0.00000 0.00000 -0.00001 -0.00001 3.14134 D32 1.04696 0.00000 0.00000 -0.00008 -0.00008 1.04688 D33 -1.04744 0.00000 0.00000 -0.00001 -0.00001 -1.04745 D34 -1.04743 0.00000 0.00000 -0.00003 -0.00002 -1.04746 D35 3.14136 0.00000 0.00000 -0.00010 -0.00009 3.14127 D36 1.04696 0.00000 0.00000 -0.00003 -0.00002 1.04694 Item Value Threshold Converged? Maximum Force 0.001662 0.000450 NO RMS Force 0.000900 0.000300 NO Maximum Displacement 0.020769 0.001800 NO RMS Displacement 0.008065 0.001200 NO Predicted change in Energy=-1.631412D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.002679 -1.229458 0.000042 2 1 0 -2.354979 -1.745185 0.893920 3 1 0 -2.354897 -0.197450 -0.000193 4 1 0 -2.355076 -1.745649 -0.893529 5 6 0 0.011818 -0.517053 -1.233483 6 1 0 -0.357966 0.508748 -1.223469 7 1 0 1.102216 -0.522173 -1.222763 8 1 0 -0.356452 -1.039281 -2.117090 9 6 0 0.011847 -0.517549 1.233728 10 1 0 -0.357603 -1.039331 2.117113 11 1 0 1.102247 -0.523908 1.223706 12 1 0 -0.356750 0.508677 1.223449 13 6 0 0.011785 -2.653996 -0.000304 14 1 0 -0.357509 -3.158070 -0.893970 15 1 0 1.102177 -2.642182 -0.000606 16 1 0 -0.357001 -3.158242 0.893469 17 7 0 -0.491835 -1.229541 -0.000018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090462 0.000000 3 H 1.090458 1.787434 0.000000 4 H 1.090462 1.787450 1.787448 0.000000 5 C 2.467247 3.411141 2.687842 2.688347 0.000000 6 H 2.687643 3.681252 2.445988 3.029788 1.090463 7 H 3.411140 4.234183 3.681271 3.682141 1.090463 8 H 2.688584 3.682200 3.030465 2.447562 1.090461 9 C 2.467207 2.687829 2.688215 3.411126 2.467211 10 H 2.687827 2.446210 3.030005 3.681406 3.411120 11 H 3.411118 3.681398 3.681895 4.234197 2.688283 12 H 2.688293 3.030082 2.447142 3.681968 2.687839 13 C 2.467261 2.688335 3.411129 2.687932 2.467237 14 H 2.688008 3.030294 3.681530 2.446468 2.688241 15 H 3.411147 3.681944 4.234156 3.681533 2.687944 16 H 2.688248 2.447171 3.681917 3.030031 3.411134 17 N 1.510845 2.129864 2.129839 2.129882 1.510874 6 7 8 9 10 6 H 0.000000 7 H 1.787437 0.000000 8 H 1.787444 1.787438 0.000000 9 C 2.688469 2.687614 3.411133 0.000000 10 H 3.681853 3.681480 4.234203 1.090467 0.000000 11 H 3.031051 2.446470 3.681621 1.090465 1.787456 12 H 2.446918 3.029057 3.681763 1.090463 1.787446 13 C 3.411129 2.688516 2.687692 2.467233 2.688316 14 H 3.681593 3.030983 2.446485 3.411140 3.681804 15 H 3.681816 2.447060 3.029256 2.688208 3.030647 16 H 4.234176 3.681931 3.681503 2.687952 2.446853 17 N 2.129883 2.129900 2.129911 1.510880 2.129893 11 12 13 14 15 11 H 0.000000 12 H 1.787430 0.000000 13 C 2.687858 3.411142 0.000000 14 H 3.681610 4.234206 1.090463 0.000000 15 H 2.446635 3.681670 1.090456 1.787435 0.000000 16 H 3.029551 3.681737 1.090457 1.787439 1.787426 17 N 2.129910 2.129911 1.510862 2.129886 2.129889 16 17 16 H 0.000000 17 N 2.129880 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 -1.090081 -0.648485 -0.820926 2 1 0 -1.323183 -1.622766 -0.390173 3 1 0 -1.973360 -0.009323 -0.801259 4 1 0 -0.736298 -0.766988 -1.845573 5 6 0 0.333786 1.352546 -0.584739 6 1 0 -0.561746 1.974506 -0.567544 7 1 0 1.120066 1.811519 0.015441 8 1 0 0.676528 1.217834 -1.611134 9 6 0 -0.475672 0.170403 1.423854 10 1 0 -0.714012 -0.810850 1.835505 11 1 0 0.318173 0.638363 2.006895 12 1 0 -1.363947 0.802918 1.425259 13 6 0 1.231969 -0.874456 -0.018183 14 1 0 1.566204 -0.990888 -1.049608 15 1 0 2.011538 -0.397238 0.576486 16 1 0 0.980008 -1.846972 0.405875 17 7 0 0.000002 -0.000024 -0.000030 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6102441 4.6101950 4.6101284 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 212.9403459183 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= 0.791164 0.333130 -0.333881 -0.389368 Ang= 75.41 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-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -214.181268316 A.U. after 9 cycles NFock= 9 Conv=0.67D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000682131 -0.000002151 -0.000006691 2 1 0.000018817 0.000108114 -0.000195363 3 1 0.000015486 -0.000220628 0.000002880 4 1 0.000019713 0.000112082 0.000191652 5 6 -0.000225929 -0.000318427 0.000555678 6 1 0.000103440 -0.000194821 -0.000050773 7 1 -0.000217715 0.000022760 -0.000050292 8 1 0.000089887 0.000138867 0.000142672 9 6 -0.000229513 -0.000325212 -0.000556807 10 1 0.000102103 0.000142436 -0.000148977 11 1 -0.000218679 0.000028317 0.000045552 12 1 0.000094829 -0.000195197 0.000047464 13 6 -0.000231937 0.000643010 -0.000002558 14 1 0.000097587 0.000056380 0.000194893 15 1 -0.000212157 -0.000055548 -0.000000797 16 1 0.000097257 0.000054351 -0.000185816 17 7 0.000014681 0.000005664 0.000017284 ------------------------------------------------------------------- Cartesian Forces: Max 0.000682131 RMS 0.000219614 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000748907 RMS 0.000185855 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= -1.61D-04 DEPred=-1.63D-04 R= 9.86D-01 TightC=F SS= 1.41D+00 RLast= 4.15D-02 DXNew= 8.4853D-01 1.2460D-01 Trust test= 9.86D-01 RLast= 4.15D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.04733 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 0.15102 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 0.34503 0.37205 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=-5.11683579D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.99013 0.00987 Iteration 1 RMS(Cart)= 0.00103288 RMS(Int)= 0.00000052 Iteration 2 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06067 -0.00022 -0.00001 -0.00050 -0.00052 2.06016 R2 2.06067 -0.00021 -0.00001 -0.00049 -0.00051 2.06016 R3 2.06067 -0.00022 -0.00001 -0.00050 -0.00051 2.06016 R4 2.85508 -0.00074 -0.00004 -0.00243 -0.00247 2.85262 R5 2.06068 -0.00022 -0.00001 -0.00051 -0.00052 2.06016 R6 2.06068 -0.00022 -0.00001 -0.00051 -0.00052 2.06016 R7 2.06067 -0.00021 -0.00001 -0.00049 -0.00050 2.06017 R8 2.85514 -0.00074 -0.00004 -0.00243 -0.00247 2.85267 R9 2.06068 -0.00022 -0.00001 -0.00052 -0.00053 2.06016 R10 2.06068 -0.00022 -0.00001 -0.00051 -0.00052 2.06016 R11 2.06068 -0.00022 -0.00001 -0.00050 -0.00051 2.06016 R12 2.85515 -0.00075 -0.00004 -0.00247 -0.00251 2.85264 R13 2.06068 -0.00022 -0.00001 -0.00051 -0.00052 2.06016 R14 2.06066 -0.00021 -0.00001 -0.00049 -0.00050 2.06016 R15 2.06067 -0.00021 -0.00001 -0.00049 -0.00050 2.06017 R16 2.85512 -0.00074 -0.00004 -0.00244 -0.00248 2.85264 A1 1.92135 -0.00006 0.00008 -0.00071 -0.00063 1.92072 A2 1.92137 -0.00006 0.00008 -0.00073 -0.00065 1.92072 A3 1.89978 0.00006 -0.00008 0.00073 0.00064 1.90042 A4 1.92137 -0.00006 0.00008 -0.00071 -0.00063 1.92074 A5 1.89975 0.00006 -0.00008 0.00077 0.00068 1.90043 A6 1.89980 0.00005 -0.00008 0.00071 0.00062 1.90043 A7 1.92135 -0.00006 0.00008 -0.00070 -0.00062 1.92072 A8 1.92136 -0.00006 0.00008 -0.00072 -0.00065 1.92071 A9 1.89977 0.00006 -0.00008 0.00077 0.00068 1.90045 A10 1.92135 -0.00005 0.00008 -0.00070 -0.00062 1.92073 A11 1.89979 0.00005 -0.00008 0.00072 0.00064 1.90043 A12 1.89981 0.00005 -0.00008 0.00069 0.00061 1.90042 A13 1.92137 -0.00005 0.00008 -0.00070 -0.00062 1.92075 A14 1.92135 -0.00005 0.00008 -0.00071 -0.00063 1.92072 A15 1.89977 0.00006 -0.00008 0.00073 0.00065 1.90042 A16 1.92133 -0.00005 0.00008 -0.00069 -0.00061 1.92072 A17 1.89980 0.00005 -0.00008 0.00071 0.00063 1.90043 A18 1.89980 0.00005 -0.00008 0.00071 0.00063 1.90043 A19 1.92135 -0.00005 0.00008 -0.00071 -0.00063 1.92073 A20 1.92136 -0.00005 0.00008 -0.00070 -0.00062 1.92074 A21 1.89979 0.00006 -0.00008 0.00072 0.00064 1.90042 A22 1.92134 -0.00005 0.00008 -0.00071 -0.00063 1.92072 A23 1.89980 0.00006 -0.00008 0.00072 0.00064 1.90044 A24 1.89978 0.00006 -0.00008 0.00072 0.00064 1.90042 A25 1.91066 0.00000 0.00000 -0.00004 -0.00004 1.91062 A26 1.91061 0.00000 0.00000 0.00004 0.00004 1.91065 A27 1.91069 0.00000 0.00000 -0.00004 -0.00004 1.91065 A28 1.91059 0.00000 0.00000 0.00004 0.00004 1.91062 A29 1.91063 0.00000 0.00000 -0.00001 -0.00001 1.91062 A30 1.91062 0.00000 0.00000 0.00001 0.00001 1.91064 D1 -3.14108 0.00000 -0.00002 -0.00084 -0.00086 3.14124 D2 -1.04674 0.00000 -0.00002 -0.00080 -0.00082 -1.04756 D3 1.04766 0.00000 -0.00002 -0.00078 -0.00080 1.04685 D4 -1.04672 0.00000 -0.00002 -0.00082 -0.00084 -1.04756 D5 1.04762 0.00000 -0.00002 -0.00077 -0.00079 1.04682 D6 -3.14117 0.00000 -0.00002 -0.00076 -0.00078 3.14124 D7 1.04768 0.00000 -0.00002 -0.00081 -0.00083 1.04685 D8 -3.14116 0.00000 -0.00002 -0.00076 -0.00078 3.14124 D9 -1.04676 0.00000 -0.00002 -0.00075 -0.00077 -1.04753 D10 1.04624 0.00000 0.00001 0.00137 0.00137 1.04762 D11 -1.04811 0.00000 0.00001 0.00132 0.00133 -1.04678 D12 3.14072 0.00000 0.00000 0.00129 0.00129 -3.14117 D13 3.14062 0.00001 0.00001 0.00139 0.00140 -3.14116 D14 1.04627 0.00000 0.00001 0.00135 0.00135 1.04762 D15 -1.04809 0.00000 0.00001 0.00131 0.00132 -1.04677 D16 -1.04816 0.00001 0.00001 0.00138 0.00139 -1.04677 D17 3.14067 0.00000 0.00001 0.00134 0.00134 -3.14117 D18 1.04632 0.00000 0.00000 0.00130 0.00131 1.04763 D19 1.04673 0.00000 0.00000 0.00050 0.00050 1.04723 D20 3.14112 0.00000 0.00000 0.00050 0.00050 -3.14157 D21 -1.04771 0.00000 0.00000 0.00052 0.00052 -1.04719 D22 3.14114 0.00000 0.00000 0.00050 0.00051 -3.14154 D23 -1.04766 0.00000 0.00000 0.00050 0.00050 -1.04716 D24 1.04670 0.00000 0.00000 0.00052 0.00053 1.04722 D25 -1.04766 0.00000 0.00000 0.00051 0.00051 -1.04715 D26 1.04672 0.00000 0.00000 0.00051 0.00051 1.04723 D27 3.14108 0.00000 0.00000 0.00053 0.00053 -3.14157 D28 1.04694 0.00000 0.00000 -0.00038 -0.00038 1.04656 D29 -1.04752 0.00000 0.00000 -0.00030 -0.00030 -1.04782 D30 3.14133 0.00000 0.00000 -0.00035 -0.00035 3.14099 D31 3.14134 0.00000 0.00000 -0.00038 -0.00038 3.14096 D32 1.04688 0.00000 0.00000 -0.00030 -0.00030 1.04658 D33 -1.04745 0.00000 0.00000 -0.00035 -0.00035 -1.04780 D34 -1.04746 0.00000 0.00000 -0.00038 -0.00038 -1.04784 D35 3.14127 0.00000 0.00000 -0.00030 -0.00030 3.14097 D36 1.04694 0.00000 0.00000 -0.00035 -0.00035 1.04659 Item Value Threshold Converged? Maximum Force 0.000749 0.000450 NO RMS Force 0.000186 0.000300 YES Maximum Displacement 0.002849 0.001800 NO RMS Displacement 0.001033 0.001200 YES Predicted change in Energy=-4.795344D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.001353 -1.229535 -0.000108 2 1 0 -2.354302 -1.745700 0.892928 3 1 0 -2.354260 -0.198046 0.000346 4 1 0 -2.354161 -1.744888 -0.893671 5 6 0 0.011447 -0.517757 -1.232435 6 1 0 -0.356831 0.508297 -1.222525 7 1 0 1.101579 -0.523680 -1.222945 8 1 0 -0.357471 -1.038737 -2.116179 9 6 0 0.011286 -0.518020 1.232660 10 1 0 -0.357365 -1.039443 2.116245 11 1 0 1.101420 -0.523530 1.223068 12 1 0 -0.357380 0.507900 1.223121 13 6 0 0.011408 -2.652718 -0.000111 14 1 0 -0.357665 -3.157432 -0.893173 15 1 0 1.101542 -2.641578 -0.000674 16 1 0 -0.356737 -3.157259 0.893438 17 7 0 -0.491813 -1.229515 0.000014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090190 0.000000 3 H 1.090190 1.786599 0.000000 4 H 1.090191 1.786599 1.786614 0.000000 5 C 2.465080 3.409073 2.686732 2.686394 0.000000 6 H 2.686785 3.680426 2.446233 3.028913 1.090189 7 H 3.409068 4.232418 3.680394 3.679933 1.090189 8 H 2.686356 3.679926 3.028796 2.445393 1.090195 9 C 2.465094 2.686750 2.686408 3.409081 2.465095 10 H 2.686594 2.446030 3.028625 3.680278 3.409081 11 H 3.409077 3.680314 3.680042 4.232416 2.686553 12 H 2.686562 3.029098 2.445621 3.680081 2.686588 13 C 2.465088 2.686408 3.409077 2.686731 2.465093 14 H 2.686272 3.028152 3.680045 2.445665 2.686862 15 H 3.409079 3.680215 4.232424 3.680133 2.686291 16 H 2.686877 2.445970 3.680306 3.029564 3.409086 17 N 1.509540 2.128993 2.128999 2.128996 1.509569 6 7 8 9 10 6 H 0.000000 7 H 1.786598 0.000000 8 H 1.786598 1.786610 0.000000 9 C 2.686405 2.686776 3.409084 0.000000 10 H 3.680066 3.680315 4.232424 1.090187 0.000000 11 H 3.028545 2.446013 3.680268 1.090190 1.786613 12 H 2.445646 3.029184 3.680083 1.090192 1.786601 13 C 3.409092 2.686373 2.686773 2.465088 2.686562 14 H 3.680494 3.028992 2.446346 3.409074 3.680011 15 H 3.679875 2.445288 3.028725 2.686869 3.029289 16 H 4.232446 3.679878 3.680480 2.686279 2.445486 17 N 2.129039 2.129020 2.129018 1.509553 2.128999 11 12 13 14 15 11 H 0.000000 12 H 1.786602 0.000000 13 C 2.686585 3.409077 0.000000 14 H 3.680333 4.232417 1.090189 0.000000 15 H 2.446155 3.680399 1.090191 1.786602 0.000000 16 H 3.028433 3.679957 1.090194 1.786612 1.786601 17 N 2.129006 2.129007 1.509550 2.129001 2.129014 16 17 16 H 0.000000 17 N 2.129003 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 -0.654313 -0.341637 1.316775 2 1 0 0.112809 -0.674846 2.016066 3 1 0 -1.152652 0.547180 1.704302 4 1 0 -1.381964 -1.136846 1.153429 5 6 0 -1.051469 0.462957 -0.979203 6 1 0 -1.546737 1.345640 -0.574121 7 1 0 -0.569089 0.706530 -1.926037 8 1 0 -1.776003 -0.338638 -1.124190 9 6 0 1.010702 1.101222 0.211075 10 1 0 1.764876 0.757074 0.919095 11 1 0 1.476982 1.340241 -0.744941 12 1 0 0.499040 1.978654 0.607095 13 6 0 0.695076 -1.222537 -0.548653 14 1 0 -0.042773 -2.011307 -0.696750 15 1 0 1.163328 -0.965544 -1.499028 16 1 0 1.452145 -1.548137 0.165037 17 7 0 0.000008 -0.000004 0.000012 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6168212 4.6168011 4.6167865 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 213.0769988359 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= 0.683642 0.392313 -0.615348 0.008379 Ang= 93.74 deg. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181272984 A.U. after 6 cycles NFock= 6 Conv=0.73D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000057377 -0.000003444 0.000002356 2 1 -0.000000621 0.000012178 -0.000016331 3 1 -0.000001801 -0.000017608 -0.000002593 4 1 0.000000739 0.000009734 0.000022766 5 6 -0.000028240 -0.000026880 0.000057992 6 1 0.000006482 -0.000020166 -0.000001003 7 1 -0.000018630 0.000005103 -0.000003253 8 1 0.000017229 0.000010571 0.000010966 9 6 -0.000024267 -0.000033151 -0.000058855 10 1 0.000012000 0.000013849 -0.000004749 11 1 -0.000017956 0.000001760 0.000006867 12 1 0.000012490 -0.000018703 0.000005534 13 6 -0.000024741 0.000055295 -0.000000086 14 1 0.000010486 0.000002979 0.000015008 15 1 -0.000021324 -0.000002569 0.000001205 16 1 0.000007342 0.000006284 -0.000022737 17 7 0.000013438 0.000004766 -0.000013087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058855 RMS 0.000021137 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000075336 RMS 0.000017054 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= -4.67D-06 DEPred=-4.80D-06 R= 9.73D-01 TightC=F SS= 1.41D+00 RLast= 7.94D-03 DXNew= 8.4853D-01 2.3819D-02 Trust test= 9.73D-01 RLast= 7.94D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00233 0.04733 Eigenvalues --- 0.04734 0.04735 0.05823 0.05824 0.05824 Eigenvalues --- 0.05824 0.05824 0.05824 0.05824 0.05824 Eigenvalues --- 0.14348 0.14384 0.14576 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16018 0.28515 Eigenvalues --- 0.28519 0.28519 0.33057 0.36863 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37246 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-4.89862077D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.09389 -0.09257 -0.00132 Iteration 1 RMS(Cart)= 0.00061634 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06016 -0.00002 -0.00005 -0.00001 -0.00005 2.06011 R2 2.06016 -0.00002 -0.00005 0.00000 -0.00004 2.06012 R3 2.06016 -0.00002 -0.00005 -0.00002 -0.00007 2.06010 R4 2.85262 -0.00006 -0.00023 0.00000 -0.00023 2.85239 R5 2.06016 -0.00002 -0.00005 -0.00001 -0.00006 2.06010 R6 2.06016 -0.00002 -0.00005 -0.00001 -0.00005 2.06011 R7 2.06017 -0.00002 -0.00005 -0.00001 -0.00005 2.06012 R8 2.85267 -0.00008 -0.00023 -0.00008 -0.00030 2.85237 R9 2.06016 -0.00001 -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 2.85264 -0.00006 -0.00023 -0.00003 -0.00026 2.85238 R13 2.06016 -0.00002 -0.00005 0.00000 -0.00005 2.06011 R14 2.06016 -0.00002 -0.00005 -0.00001 -0.00006 2.06010 R15 2.06017 -0.00002 -0.00005 -0.00002 -0.00007 2.06010 R16 2.85264 -0.00007 -0.00023 -0.00005 -0.00027 2.85236 A1 1.92072 -0.00001 -0.00007 -0.00001 -0.00008 1.92064 A2 1.92072 -0.00001 -0.00007 -0.00002 -0.00009 1.92063 A3 1.90042 0.00001 0.00007 0.00001 0.00008 1.90051 A4 1.92074 -0.00001 -0.00007 -0.00001 -0.00008 1.92066 A5 1.90043 0.00001 0.00008 0.00002 0.00009 1.90052 A6 1.90043 0.00001 0.00007 0.00001 0.00008 1.90051 A7 1.92072 0.00000 -0.00007 0.00000 -0.00007 1.92065 A8 1.92071 0.00000 -0.00007 0.00004 -0.00003 1.92068 A9 1.90045 0.00000 0.00008 -0.00005 0.00003 1.90048 A10 1.92073 -0.00001 -0.00007 -0.00003 -0.00010 1.92063 A11 1.90043 0.00000 0.00007 -0.00001 0.00006 1.90048 A12 1.90042 0.00001 0.00007 0.00005 0.00012 1.90054 A13 1.92075 -0.00001 -0.00007 -0.00004 -0.00011 1.92064 A14 1.92072 -0.00001 -0.00007 -0.00001 -0.00008 1.92065 A15 1.90042 0.00002 0.00007 0.00008 0.00015 1.90057 A16 1.92072 -0.00001 -0.00007 -0.00003 -0.00010 1.92062 A17 1.90043 0.00001 0.00007 -0.00001 0.00006 1.90049 A18 1.90043 0.00001 0.00007 0.00001 0.00008 1.90050 A19 1.92073 0.00000 -0.00007 0.00001 -0.00006 1.92066 A20 1.92074 -0.00001 -0.00007 0.00000 -0.00007 1.92067 A21 1.90042 0.00001 0.00007 0.00003 0.00010 1.90052 A22 1.92072 0.00000 -0.00007 0.00001 -0.00006 1.92066 A23 1.90044 0.00000 0.00007 -0.00003 0.00004 1.90048 A24 1.90042 0.00000 0.00007 -0.00001 0.00006 1.90048 A25 1.91062 0.00000 0.00000 0.00004 0.00004 1.91066 A26 1.91065 0.00000 0.00000 0.00000 0.00000 1.91065 A27 1.91065 0.00000 0.00000 0.00000 -0.00001 1.91064 A28 1.91062 0.00000 0.00000 -0.00005 -0.00005 1.91057 A29 1.91062 0.00000 0.00000 0.00002 0.00002 1.91064 A30 1.91064 0.00000 0.00000 -0.00001 -0.00001 1.91063 D1 3.14124 0.00000 -0.00008 0.00104 0.00096 -3.14099 D2 -1.04756 0.00000 -0.00007 0.00100 0.00092 -1.04664 D3 1.04685 0.00000 -0.00007 0.00099 0.00091 1.04777 D4 -1.04756 0.00000 -0.00008 0.00104 0.00096 -1.04660 D5 1.04682 0.00000 -0.00007 0.00100 0.00093 1.04775 D6 3.14124 0.00000 -0.00007 0.00099 0.00092 -3.14103 D7 1.04685 0.00000 -0.00008 0.00104 0.00097 1.04782 D8 3.14124 0.00000 -0.00007 0.00100 0.00093 -3.14101 D9 -1.04753 0.00000 -0.00007 0.00099 0.00092 -1.04661 D10 1.04762 0.00000 0.00013 -0.00138 -0.00125 1.04637 D11 -1.04678 0.00000 0.00012 -0.00137 -0.00125 -1.04803 D12 -3.14117 0.00000 0.00012 -0.00134 -0.00122 3.14079 D13 -3.14116 0.00000 0.00013 -0.00141 -0.00128 3.14074 D14 1.04762 0.00000 0.00013 -0.00141 -0.00128 1.04634 D15 -1.04677 0.00000 0.00012 -0.00138 -0.00126 -1.04802 D16 -1.04677 0.00000 0.00013 -0.00143 -0.00130 -1.04807 D17 -3.14117 0.00000 0.00013 -0.00142 -0.00130 3.14072 D18 1.04763 0.00000 0.00012 -0.00139 -0.00127 1.04636 D19 1.04723 0.00000 0.00005 -0.00028 -0.00023 1.04700 D20 -3.14157 0.00000 0.00005 -0.00026 -0.00021 3.14140 D21 -1.04719 0.00000 0.00005 -0.00027 -0.00022 -1.04741 D22 -3.14154 0.00000 0.00005 -0.00029 -0.00024 3.14141 D23 -1.04716 0.00000 0.00005 -0.00027 -0.00022 -1.04738 D24 1.04722 0.00000 0.00005 -0.00028 -0.00023 1.04699 D25 -1.04715 0.00000 0.00005 -0.00033 -0.00028 -1.04743 D26 1.04723 0.00000 0.00005 -0.00031 -0.00026 1.04697 D27 -3.14157 0.00000 0.00005 -0.00032 -0.00027 3.14134 D28 1.04656 0.00000 -0.00004 0.00071 0.00067 1.04723 D29 -1.04782 0.00000 -0.00003 0.00064 0.00061 -1.04721 D30 3.14099 0.00000 -0.00003 0.00070 0.00067 -3.14153 D31 3.14096 0.00000 -0.00004 0.00071 0.00067 -3.14155 D32 1.04658 0.00000 -0.00003 0.00065 0.00062 1.04720 D33 -1.04780 0.00000 -0.00003 0.00070 0.00067 -1.04713 D34 -1.04784 0.00000 -0.00004 0.00070 0.00066 -1.04718 D35 3.14097 0.00000 -0.00003 0.00063 0.00060 3.14157 D36 1.04659 0.00000 -0.00003 0.00069 0.00066 1.04724 Item Value Threshold Converged? Maximum Force 0.000075 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.002104 0.001800 NO RMS Displacement 0.000616 0.001200 YES Predicted change in Energy=-7.836080D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.001246 -1.229462 0.000039 2 1 0 -2.354199 -1.744830 0.893500 3 1 0 -2.354181 -0.198007 -0.000335 4 1 0 -2.354260 -1.745520 -0.892992 5 6 0 0.011337 -0.517735 -1.232282 6 1 0 -0.357887 0.507948 -1.222892 7 1 0 1.101442 -0.522567 -1.222271 8 1 0 -0.356526 -1.039257 -2.116112 9 6 0 0.011412 -0.518232 1.232523 10 1 0 -0.357278 -1.039448 2.116187 11 1 0 1.101519 -0.523985 1.222983 12 1 0 -0.356912 0.507778 1.223042 13 6 0 0.011255 -2.652626 -0.000301 14 1 0 -0.357329 -3.157129 -0.893652 15 1 0 1.101358 -2.641597 -0.000292 16 1 0 -0.357336 -3.157447 0.892864 17 7 0 -0.491826 -1.229527 -0.000010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090162 0.000000 3 H 1.090166 1.786506 0.000000 4 H 1.090156 1.786492 1.786515 0.000000 5 C 2.464886 3.408881 2.686187 2.686750 0.000000 6 H 2.686034 3.679590 2.445037 3.028607 1.090157 7 H 3.408873 4.232242 3.679647 3.680478 1.090162 8 H 2.686890 3.680529 3.029000 2.446584 1.090167 9 C 2.464885 2.686186 2.686729 3.408879 2.464805 10 H 2.686413 2.445449 3.029077 3.679896 3.408857 11 H 3.408876 3.679810 3.680302 4.232245 2.686421 12 H 2.686553 3.028530 2.446194 3.680265 2.686243 13 C 2.464864 2.686698 3.408877 2.686150 2.464861 14 H 2.686457 3.029190 3.679924 2.445480 2.686445 15 H 3.408853 3.680208 4.232244 3.679832 2.686398 16 H 2.686392 2.446006 3.680147 3.028287 3.408848 17 N 1.509419 2.128927 2.128943 2.128926 1.509409 6 7 8 9 10 6 H 0.000000 7 H 1.786506 0.000000 8 H 1.786530 1.786503 0.000000 9 C 2.686724 2.685926 3.408842 0.000000 10 H 3.680201 3.679719 4.232299 1.090166 0.000000 11 H 3.029365 2.445254 3.679803 1.090163 1.786506 12 H 2.445933 3.027864 3.680117 1.090160 1.786510 13 C 3.408845 2.686796 2.686054 2.464852 2.686574 14 H 3.679836 3.029344 2.445362 3.408867 3.680177 15 H 3.680188 2.446124 3.028138 2.686353 3.028858 16 H 4.232203 3.680275 3.679765 2.686410 2.445902 17 N 2.128896 2.128901 2.128942 1.509413 2.128973 11 12 13 14 15 11 H 0.000000 12 H 1.786492 0.000000 13 C 2.686301 3.408852 0.000000 14 H 3.679923 4.232250 1.090163 0.000000 15 H 2.445544 3.679900 1.090159 1.786515 0.000000 16 H 3.028590 3.680066 1.090159 1.786517 1.786510 17 N 2.128908 2.128917 1.509405 2.128928 2.128892 16 17 16 H 0.000000 17 N 2.128893 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 -1.287596 0.787458 0.020071 2 1 0 -1.847376 0.525826 0.918206 3 1 0 -1.050556 1.851534 0.024238 4 1 0 -1.868138 0.537426 -0.868127 5 6 0 0.786511 0.353150 -1.238943 6 1 0 1.006756 1.420733 -1.224795 7 1 0 1.714018 -0.219706 -1.243396 8 1 0 0.190557 0.106141 -2.117743 9 6 0 0.814392 0.335914 1.225644 10 1 0 0.238026 0.077568 2.114193 11 1 0 1.741197 -0.237595 1.201642 12 1 0 1.035360 1.403434 1.220910 13 6 0 -0.313310 -1.476521 -0.006776 14 1 0 -0.901108 -1.708570 -0.895090 15 1 0 0.622356 -2.035777 -0.021232 16 1 0 -0.880930 -1.720995 0.891270 17 7 0 -0.000021 -0.000003 -0.000006 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6176046 4.6174953 4.6174175 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 213.0915180284 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= 0.771354 0.084778 0.495611 0.390121 Ang= 79.05 deg. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181274764 A.U. after 6 cycles NFock= 6 Conv=0.42D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014568 0.000000154 -0.000000165 2 1 0.000004029 -0.000004629 0.000000707 3 1 0.000005302 -0.000002756 0.000001301 4 1 0.000000802 0.000000745 -0.000007283 5 6 0.000003388 -0.000002542 -0.000009346 6 1 0.000004633 0.000007023 -0.000001909 7 1 -0.000000544 -0.000003134 -0.000002473 8 1 -0.000006764 0.000003146 0.000002424 9 6 -0.000000043 0.000008515 0.000007570 10 1 -0.000004993 -0.000003509 -0.000006390 11 1 -0.000001729 -0.000002129 -0.000000651 12 1 -0.000002529 0.000003619 0.000000208 13 6 0.000001773 -0.000000210 0.000003819 14 1 -0.000003414 0.000001397 -0.000000706 15 1 0.000004675 -0.000002528 0.000000009 16 1 -0.000002012 -0.000003365 0.000002693 17 7 0.000011994 0.000000204 0.000010190 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014568 RMS 0.000004780 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012314 RMS 0.000003688 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= -1.78D-06 DEPred=-7.84D-08 R= 2.27D+01 TightC=F SS= 1.41D+00 RLast= 5.21D-03 DXNew= 8.4853D-01 1.5633D-02 Trust test= 2.27D+01 RLast= 5.21D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00224 0.00230 0.00230 0.00358 0.04727 Eigenvalues --- 0.04734 0.04786 0.05817 0.05822 0.05823 Eigenvalues --- 0.05823 0.05823 0.05823 0.05823 0.05856 Eigenvalues --- 0.13660 0.14391 0.14406 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16494 0.28443 Eigenvalues --- 0.28519 0.28595 0.30732 0.36592 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37236 0.37393 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-4.53716427D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.52151 0.52390 -0.04524 -0.00017 Iteration 1 RMS(Cart)= 0.00031645 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000010 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 2.06012 0.00000 0.00000 0.00000 -0.00001 2.06011 R3 2.06010 0.00001 0.00001 0.00000 0.00001 2.06010 R4 2.85239 0.00000 0.00000 0.00002 0.00001 2.85240 R5 2.06010 0.00001 0.00001 0.00000 0.00001 2.06011 R6 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R7 2.06012 0.00000 0.00000 0.00000 0.00000 2.06012 R8 2.85237 0.00001 0.00003 -0.00001 0.00003 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 2.06010 0.00000 0.00001 0.00000 0.00001 2.06011 R12 2.85238 0.00000 0.00001 -0.00001 0.00001 2.85238 R13 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R14 2.06010 0.00000 0.00001 0.00000 0.00001 2.06011 R15 2.06010 0.00000 0.00001 0.00000 0.00001 2.06011 R16 2.85236 0.00000 0.00002 -0.00001 0.00001 2.85237 A1 1.92064 0.00001 0.00001 0.00001 0.00002 1.92066 A2 1.92063 0.00000 0.00001 0.00000 0.00002 1.92065 A3 1.90051 -0.00001 -0.00001 -0.00001 -0.00002 1.90048 A4 1.92066 0.00000 0.00001 0.00000 0.00001 1.92067 A5 1.90052 0.00000 -0.00001 0.00000 -0.00002 1.90051 A6 1.90051 0.00000 -0.00001 0.00000 -0.00001 1.90050 A7 1.92065 0.00000 0.00000 -0.00001 0.00000 1.92065 A8 1.92068 0.00000 -0.00002 0.00001 -0.00001 1.92067 A9 1.90048 0.00001 0.00002 0.00000 0.00002 1.90050 A10 1.92063 0.00000 0.00002 -0.00001 0.00001 1.92064 A11 1.90048 0.00000 0.00000 0.00000 0.00001 1.90049 A12 1.90054 -0.00001 -0.00003 0.00000 -0.00002 1.90051 A13 1.92064 0.00001 0.00002 -0.00001 0.00001 1.92065 A14 1.92065 0.00000 0.00001 0.00000 0.00001 1.92066 A15 1.90057 -0.00001 -0.00004 0.00000 -0.00005 1.90053 A16 1.92062 0.00000 0.00002 0.00000 0.00002 1.92064 A17 1.90049 0.00000 0.00000 0.00000 0.00000 1.90049 A18 1.90050 0.00000 -0.00001 0.00001 0.00001 1.90051 A19 1.92066 0.00000 0.00000 0.00000 0.00001 1.92067 A20 1.92067 0.00000 0.00000 -0.00001 -0.00001 1.92066 A21 1.90052 -0.00001 -0.00002 -0.00001 -0.00002 1.90050 A22 1.92066 0.00000 0.00000 0.00001 0.00000 1.92066 A23 1.90048 0.00000 0.00001 0.00000 0.00002 1.90050 A24 1.90048 0.00000 0.00000 0.00000 0.00000 1.90048 A25 1.91066 0.00000 -0.00002 0.00001 -0.00001 1.91065 A26 1.91065 0.00000 0.00000 -0.00001 -0.00001 1.91064 A27 1.91064 0.00000 0.00000 -0.00003 -0.00003 1.91061 A28 1.91057 0.00000 0.00003 0.00001 0.00004 1.91061 A29 1.91064 0.00000 -0.00001 0.00002 0.00001 1.91065 A30 1.91063 0.00000 0.00000 0.00001 0.00001 1.91064 D1 -3.14099 0.00000 -0.00050 0.00005 -0.00044 -3.14143 D2 -1.04664 0.00000 -0.00048 0.00006 -0.00042 -1.04706 D3 1.04777 0.00000 -0.00047 0.00005 -0.00043 1.04734 D4 -1.04660 0.00000 -0.00050 0.00005 -0.00044 -1.04704 D5 1.04775 0.00000 -0.00048 0.00006 -0.00042 1.04733 D6 -3.14103 0.00000 -0.00047 0.00005 -0.00043 -3.14145 D7 1.04782 0.00000 -0.00050 0.00005 -0.00045 1.04738 D8 -3.14101 0.00000 -0.00048 0.00006 -0.00042 -3.14143 D9 -1.04661 0.00000 -0.00048 0.00005 -0.00043 -1.04703 D10 1.04637 0.00000 0.00066 0.00012 0.00078 1.04715 D11 -1.04803 0.00000 0.00066 0.00012 0.00078 -1.04725 D12 3.14079 0.00000 0.00064 0.00010 0.00074 3.14153 D13 3.14074 0.00000 0.00068 0.00011 0.00079 3.14153 D14 1.04634 0.00001 0.00067 0.00012 0.00079 1.04713 D15 -1.04802 0.00000 0.00066 0.00009 0.00075 -1.04727 D16 -1.04807 0.00000 0.00068 0.00010 0.00079 -1.04728 D17 3.14072 0.00001 0.00068 0.00011 0.00079 3.14151 D18 1.04636 0.00000 0.00067 0.00008 0.00075 1.04711 D19 1.04700 0.00000 0.00013 -0.00024 -0.00011 1.04689 D20 3.14140 0.00000 0.00012 -0.00024 -0.00011 3.14129 D21 -1.04741 0.00000 0.00013 -0.00021 -0.00007 -1.04749 D22 3.14141 0.00000 0.00014 -0.00026 -0.00012 3.14129 D23 -1.04738 0.00000 0.00013 -0.00025 -0.00012 -1.04750 D24 1.04699 0.00000 0.00013 -0.00022 -0.00009 1.04691 D25 -1.04743 0.00000 0.00016 -0.00025 -0.00010 -1.04753 D26 1.04697 0.00000 0.00015 -0.00024 -0.00010 1.04687 D27 3.14134 0.00000 0.00015 -0.00021 -0.00006 3.14128 D28 1.04723 0.00000 -0.00034 0.00026 -0.00007 1.04716 D29 -1.04721 0.00000 -0.00031 0.00026 -0.00005 -1.04725 D30 -3.14153 0.00000 -0.00033 0.00023 -0.00010 3.14155 D31 -3.14155 0.00000 -0.00034 0.00027 -0.00007 3.14156 D32 1.04720 0.00000 -0.00031 0.00027 -0.00004 1.04715 D33 -1.04713 0.00000 -0.00034 0.00024 -0.00010 -1.04723 D34 -1.04718 0.00000 -0.00033 0.00028 -0.00005 -1.04723 D35 3.14157 0.00000 -0.00030 0.00028 -0.00003 3.14154 D36 1.04724 0.00000 -0.00033 0.00025 -0.00008 1.04716 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001226 0.001800 YES RMS Displacement 0.000316 0.001200 YES Predicted change in Energy=-2.069195D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0902 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0902 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0902 -DE/DX = 0.0 ! ! R4 R(1,17) 1.5094 -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) 110.0445 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.044 -DE/DX = 0.0 ! ! A3 A(2,1,17) 108.891 -DE/DX = 0.0 ! ! A4 A(3,1,4) 110.0457 -DE/DX = 0.0 ! ! A5 A(3,1,17) 108.892 -DE/DX = 0.0 ! ! A6 A(4,1,17) 108.8912 -DE/DX = 0.0 ! ! A7 A(6,5,7) 110.0453 -DE/DX = 0.0 ! ! A8 A(6,5,8) 110.047 -DE/DX = 0.0 ! ! A9 A(6,5,17) 108.8896 -DE/DX = 0.0 ! ! A10 A(7,5,8) 110.0442 -DE/DX = 0.0 ! ! A11 A(7,5,17) 108.8897 -DE/DX = 0.0 ! ! A12 A(8,5,17) 108.8927 -DE/DX = 0.0 ! ! A13 A(10,9,11) 110.0445 -DE/DX = 0.0 ! ! A14 A(10,9,12) 110.0451 -DE/DX = 0.0 ! ! A15 A(10,9,17) 108.8948 -DE/DX = 0.0 ! ! A16 A(11,9,12) 110.0436 -DE/DX = 0.0 ! ! A17 A(11,9,17) 108.8899 -DE/DX = 0.0 ! ! A18 A(12,9,17) 108.8907 -DE/DX = 0.0 ! ! A19 A(14,13,15) 110.0458 -DE/DX = 0.0 ! ! A20 A(14,13,16) 110.046 -DE/DX = 0.0 ! ! A21 A(14,13,17) 108.8921 -DE/DX = 0.0 ! ! A22 A(15,13,16) 110.0456 -DE/DX = 0.0 ! ! A23 A(15,13,17) 108.8894 -DE/DX = 0.0 ! ! A24 A(16,13,17) 108.8895 -DE/DX = 0.0 ! ! A25 A(1,17,5) 109.4727 -DE/DX = 0.0 ! ! A26 A(1,17,9) 109.4724 -DE/DX = 0.0 ! ! A27 A(1,17,13) 109.4715 -DE/DX = 0.0 ! ! A28 A(5,17,9) 109.4678 -DE/DX = 0.0 ! ! A29 A(5,17,13) 109.4719 -DE/DX = 0.0 ! ! A30 A(9,17,13) 109.471 -DE/DX = 0.0 ! ! D1 D(2,1,17,5) -179.9655 -DE/DX = 0.0 ! ! D2 D(2,1,17,9) -59.9681 -DE/DX = 0.0 ! ! D3 D(2,1,17,13) 60.0326 -DE/DX = 0.0 ! ! D4 D(3,1,17,5) -59.9657 -DE/DX = 0.0 ! ! D5 D(3,1,17,9) 60.0317 -DE/DX = 0.0 ! ! D6 D(3,1,17,13) -179.9676 -DE/DX = 0.0 ! ! D7 D(4,1,17,5) 60.0358 -DE/DX = 0.0 ! ! D8 D(4,1,17,9) -179.9668 -DE/DX = 0.0 ! ! D9 D(4,1,17,13) -59.9661 -DE/DX = 0.0 ! ! D10 D(6,5,17,1) 59.9524 -DE/DX = 0.0 ! ! D11 D(6,5,17,9) -60.0478 -DE/DX = 0.0 ! ! D12 D(6,5,17,13) 179.9542 -DE/DX = 0.0 ! ! D13 D(7,5,17,1) 179.951 -DE/DX = 0.0 ! ! D14 D(7,5,17,9) 59.9507 -DE/DX = 0.0 ! ! D15 D(7,5,17,13) -60.0473 -DE/DX = 0.0 ! ! D16 D(8,5,17,1) -60.05 -DE/DX = 0.0 ! ! D17 D(8,5,17,9) 179.9498 -DE/DX = 0.0 ! ! D18 D(8,5,17,13) 59.9517 -DE/DX = 0.0 ! ! D19 D(10,9,17,1) 59.9887 -DE/DX = 0.0 ! ! D20 D(10,9,17,5) 179.9891 -DE/DX = 0.0 ! ! D21 D(10,9,17,13) -60.0123 -DE/DX = 0.0 ! ! D22 D(11,9,17,1) 179.9894 -DE/DX = 0.0 ! ! D23 D(11,9,17,5) -60.0102 -DE/DX = 0.0 ! ! D24 D(11,9,17,13) 59.9884 -DE/DX = 0.0 ! ! D25 D(12,9,17,1) -60.0133 -DE/DX = 0.0 ! ! D26 D(12,9,17,5) 59.9871 -DE/DX = 0.0 ! ! D27 D(12,9,17,13) 179.9857 -DE/DX = 0.0 ! ! D28 D(14,13,17,1) 60.0019 -DE/DX = 0.0 ! ! D29 D(14,13,17,5) -60.0005 -DE/DX = 0.0 ! ! D30 D(14,13,17,9) 180.0034 -DE/DX = 0.0 ! ! D31 D(15,13,17,1) 180.0024 -DE/DX = 0.0 ! ! D32 D(15,13,17,5) 60.0 -DE/DX = 0.0 ! ! D33 D(15,13,17,9) -59.9961 -DE/DX = 0.0 ! ! D34 D(16,13,17,1) -59.9989 -DE/DX = 0.0 ! ! D35 D(16,13,17,5) 179.9987 -DE/DX = 0.0 ! ! D36 D(16,13,17,9) 60.0027 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.001246 -1.229462 0.000039 2 1 0 -2.354199 -1.744830 0.893500 3 1 0 -2.354181 -0.198007 -0.000335 4 1 0 -2.354260 -1.745520 -0.892992 5 6 0 0.011337 -0.517735 -1.232282 6 1 0 -0.357887 0.507948 -1.222892 7 1 0 1.101442 -0.522567 -1.222271 8 1 0 -0.356526 -1.039257 -2.116112 9 6 0 0.011412 -0.518232 1.232523 10 1 0 -0.357278 -1.039448 2.116187 11 1 0 1.101519 -0.523985 1.222983 12 1 0 -0.356912 0.507778 1.223042 13 6 0 0.011255 -2.652626 -0.000301 14 1 0 -0.357329 -3.157129 -0.893652 15 1 0 1.101358 -2.641597 -0.000292 16 1 0 -0.357336 -3.157447 0.892864 17 7 0 -0.491826 -1.229527 -0.000010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090162 0.000000 3 H 1.090166 1.786506 0.000000 4 H 1.090156 1.786492 1.786515 0.000000 5 C 2.464886 3.408881 2.686187 2.686750 0.000000 6 H 2.686034 3.679590 2.445037 3.028607 1.090157 7 H 3.408873 4.232242 3.679647 3.680478 1.090162 8 H 2.686890 3.680529 3.029000 2.446584 1.090167 9 C 2.464885 2.686186 2.686729 3.408879 2.464805 10 H 2.686413 2.445449 3.029077 3.679896 3.408857 11 H 3.408876 3.679810 3.680302 4.232245 2.686421 12 H 2.686553 3.028530 2.446194 3.680265 2.686243 13 C 2.464864 2.686698 3.408877 2.686150 2.464861 14 H 2.686457 3.029190 3.679924 2.445480 2.686445 15 H 3.408853 3.680208 4.232244 3.679832 2.686398 16 H 2.686392 2.446006 3.680147 3.028287 3.408848 17 N 1.509419 2.128927 2.128943 2.128926 1.509409 6 7 8 9 10 6 H 0.000000 7 H 1.786506 0.000000 8 H 1.786530 1.786503 0.000000 9 C 2.686724 2.685926 3.408842 0.000000 10 H 3.680201 3.679719 4.232299 1.090166 0.000000 11 H 3.029365 2.445254 3.679803 1.090163 1.786506 12 H 2.445933 3.027864 3.680117 1.090160 1.786510 13 C 3.408845 2.686796 2.686054 2.464852 2.686574 14 H 3.679836 3.029344 2.445362 3.408867 3.680177 15 H 3.680188 2.446124 3.028138 2.686353 3.028858 16 H 4.232203 3.680275 3.679765 2.686410 2.445902 17 N 2.128896 2.128901 2.128942 1.509413 2.128973 11 12 13 14 15 11 H 0.000000 12 H 1.786492 0.000000 13 C 2.686301 3.408852 0.000000 14 H 3.679923 4.232250 1.090163 0.000000 15 H 2.445544 3.679900 1.090159 1.786515 0.000000 16 H 3.028590 3.680066 1.090159 1.786517 1.786510 17 N 2.128908 2.128917 1.509405 2.128928 2.128892 16 17 16 H 0.000000 17 N 2.128893 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 -1.287596 0.787458 0.020071 2 1 0 -1.847376 0.525826 0.918206 3 1 0 -1.050556 1.851534 0.024238 4 1 0 -1.868138 0.537426 -0.868127 5 6 0 0.786511 0.353150 -1.238943 6 1 0 1.006756 1.420733 -1.224795 7 1 0 1.714018 -0.219706 -1.243396 8 1 0 0.190557 0.106141 -2.117743 9 6 0 0.814392 0.335914 1.225644 10 1 0 0.238026 0.077568 2.114193 11 1 0 1.741197 -0.237595 1.201642 12 1 0 1.035360 1.403434 1.220910 13 6 0 -0.313310 -1.476521 -0.006776 14 1 0 -0.901108 -1.708570 -0.895090 15 1 0 0.622356 -2.035777 -0.021232 16 1 0 -0.880930 -1.720995 0.891270 17 7 0 -0.000021 -0.000003 -0.000006 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6176046 4.6174953 4.6174175 ********************************************************************** 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 -0.92557 -0.92556 -0.92556 -0.80746 Alpha occ. eigenvalues -- -0.69897 -0.69897 -0.69896 -0.62247 -0.62247 Alpha occ. eigenvalues -- -0.58035 -0.58035 -0.58034 -0.57935 -0.57935 Alpha occ. eigenvalues -- -0.57934 Alpha virt. eigenvalues -- -0.13301 -0.06862 -0.06663 -0.06662 -0.06662 Alpha virt. eigenvalues -- -0.02631 -0.02630 -0.02630 -0.01162 -0.01162 Alpha virt. eigenvalues -- -0.00425 -0.00425 -0.00425 0.03887 0.03887 Alpha virt. eigenvalues -- 0.03887 0.29164 0.29165 0.29165 0.29680 Alpha virt. eigenvalues -- 0.29680 0.37132 0.44844 0.44844 0.44844 Alpha virt. eigenvalues -- 0.54824 0.54825 0.54825 0.62479 0.62480 Alpha virt. eigenvalues -- 0.62482 0.67851 0.67852 0.67853 0.67969 Alpha virt. eigenvalues -- 0.73003 0.73118 0.73119 0.73119 0.73825 Alpha virt. eigenvalues -- 0.73826 0.77916 0.77916 0.77917 1.03590 Alpha virt. eigenvalues -- 1.03590 1.27493 1.27496 1.27498 1.30285 Alpha virt. eigenvalues -- 1.30285 1.30285 1.58821 1.61880 1.61881 Alpha virt. eigenvalues -- 1.61881 1.63900 1.63902 1.69275 1.69277 Alpha virt. eigenvalues -- 1.69278 1.82226 1.82227 1.82227 1.83660 Alpha virt. eigenvalues -- 1.86858 1.86859 1.86861 1.90598 1.91321 Alpha virt. eigenvalues -- 1.91322 1.91322 1.92365 1.92366 2.10497 Alpha virt. eigenvalues -- 2.10498 2.10499 2.21820 2.21820 2.21821 Alpha virt. eigenvalues -- 2.40720 2.40722 2.44140 2.44141 2.44143 Alpha virt. eigenvalues -- 2.47241 2.47843 2.47843 2.47845 2.66409 Alpha virt. eigenvalues -- 2.66410 2.66410 2.71267 2.71268 2.75278 Alpha virt. eigenvalues -- 2.75278 2.75279 2.95984 3.03760 3.03761 Alpha virt. eigenvalues -- 3.03762 3.20524 3.20525 3.20526 3.23326 Alpha virt. eigenvalues -- 3.23327 3.23328 3.32454 3.32455 3.96326 Alpha virt. eigenvalues -- 4.31131 4.33175 4.33175 4.33177 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.928705 0.390121 0.390120 0.390123 -0.045920 -0.002994 2 H 0.390121 0.499895 -0.023037 -0.023038 0.003862 0.000011 3 H 0.390120 -0.023037 0.499894 -0.023035 -0.002995 0.003160 4 H 0.390123 -0.023038 -0.023035 0.499890 -0.002985 -0.000389 5 C -0.045920 0.003862 -0.002995 -0.002985 4.928709 0.390123 6 H -0.002994 0.000011 0.003160 -0.000389 0.390123 0.499894 7 H 0.003862 -0.000192 0.000011 0.000010 0.390123 -0.023036 8 H -0.002985 0.000010 -0.000389 0.003150 0.390121 -0.023034 9 C -0.045921 -0.002992 -0.002987 0.003862 -0.045932 -0.002990 10 H -0.002992 0.003157 -0.000388 0.000010 0.003862 0.000010 11 H 0.003862 0.000011 0.000010 -0.000192 -0.002994 -0.000388 12 H -0.002987 -0.000389 0.003153 0.000010 -0.002987 0.003154 13 C -0.045926 -0.002988 0.003862 -0.002991 -0.045926 0.003863 14 H -0.002992 -0.000388 0.000010 0.003157 -0.002994 0.000010 15 H 0.003863 0.000010 -0.000192 0.000011 -0.002987 0.000010 16 H -0.002988 0.003154 0.000010 -0.000389 0.003863 -0.000192 17 N 0.240692 -0.028839 -0.028837 -0.028839 0.240691 -0.028840 7 8 9 10 11 12 1 C 0.003862 -0.002985 -0.045921 -0.002992 0.003862 -0.002987 2 H -0.000192 0.000010 -0.002992 0.003157 0.000011 -0.000389 3 H 0.000011 -0.000389 -0.002987 -0.000388 0.000010 0.003153 4 H 0.000010 0.003150 0.003862 0.000010 -0.000192 0.000010 5 C 0.390123 0.390121 -0.045932 0.003862 -0.002994 -0.002987 6 H -0.023036 -0.023034 -0.002990 0.000010 -0.000388 0.003154 7 H 0.499900 -0.023038 -0.002992 0.000011 0.003158 -0.000390 8 H -0.023038 0.499893 0.003863 -0.000192 0.000010 0.000011 9 C -0.002992 0.003863 4.928709 0.390122 0.390122 0.390122 10 H 0.000011 -0.000192 0.390122 0.499890 -0.023036 -0.023036 11 H 0.003158 0.000010 0.390122 -0.023036 0.499905 -0.023039 12 H -0.000390 0.000011 0.390122 -0.023036 -0.023039 0.499898 13 C -0.002989 -0.002991 -0.045926 -0.002989 -0.002991 0.003863 14 H -0.000388 0.003158 0.003862 0.000010 0.000011 -0.000192 15 H 0.003153 -0.000390 -0.002991 -0.000389 0.003157 0.000010 16 H 0.000010 0.000011 -0.002988 0.003154 -0.000389 0.000010 17 N -0.028840 -0.028839 0.240692 -0.028834 -0.028839 -0.028841 13 14 15 16 17 1 C -0.045926 -0.002992 0.003863 -0.002988 0.240692 2 H -0.002988 -0.000388 0.000010 0.003154 -0.028839 3 H 0.003862 0.000010 -0.000192 0.000010 -0.028837 4 H -0.002991 0.003157 0.000011 -0.000389 -0.028839 5 C -0.045926 -0.002994 -0.002987 0.003863 0.240691 6 H 0.003863 0.000010 0.000010 -0.000192 -0.028840 7 H -0.002989 -0.000388 0.003153 0.000010 -0.028840 8 H -0.002991 0.003158 -0.000390 0.000011 -0.028839 9 C -0.045926 0.003862 -0.002991 -0.002988 0.240692 10 H -0.002989 0.000010 -0.000389 0.003154 -0.028834 11 H -0.002991 0.000011 0.003157 -0.000389 -0.028839 12 H 0.003863 -0.000192 0.000010 0.000010 -0.028841 13 C 4.928705 0.390123 0.390124 0.390123 0.240686 14 H 0.390123 0.499892 -0.023036 -0.023035 -0.028836 15 H 0.390124 -0.023036 0.499899 -0.023037 -0.028842 16 H 0.390123 -0.023035 -0.023037 0.499897 -0.028842 17 N 0.240686 -0.028836 -0.028842 -0.028842 6.780313 Mulliken charges: 1 1 C -0.195643 2 H 0.181632 3 H 0.181630 4 H 0.181635 5 C -0.195636 6 H 0.181628 7 H 0.181627 8 H 0.181631 9 C -0.195634 10 H 0.181630 11 H 0.181624 12 H 0.181629 13 C -0.195630 14 H 0.181628 15 H 0.181626 16 H 0.181629 17 N -0.397006 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.349254 5 C 0.349250 9 C 0.349249 13 C 0.349253 17 N -0.397006 Electronic spatial extent (au): = 447.1159 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= -25.8375 YY= -25.8379 ZZ= -25.8378 XY= 0.0000 XZ= 0.0000 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0003 YY= -0.0001 ZZ= -0.0001 XY= 0.0000 XZ= 0.0000 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.4238 YYY= -0.9853 ZZZ= -0.0209 XYY= -0.4823 XXY= 0.5966 XXZ= 0.0299 XZZ= 0.9052 YZZ= 0.3891 YYZ= -0.0088 XYZ= -0.0135 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -175.8069 YYYY= -169.2272 ZZZZ= -171.5128 XXXY= -5.3203 XXXZ= 0.0711 YYYX= 1.8466 YYYZ= 0.0915 ZZZX= 0.0116 ZZZY= -0.2145 XXYY= -57.7733 XXZZ= -55.4800 YYZZ= -62.0527 XXYZ= 0.1241 YYXZ= -0.0821 ZZXY= 3.4736 N-N= 2.130915180284D+02 E-N=-9.116437078394D+02 KE= 2.120122064748D+02 1\1\GINC-CX1-29-15-3\FOpt\RB3LYP\6-31G(d,p)\C4H12N1(1+)\SCAN-USER-1\17 -Nov-2014\0\\# opt b3lyp/6-31g(d,p) geom=connectivity integral=grid=ul trafine\\N(CH3)4+ optimisation\\1,1\C,-2.0012455448,-1.2294615545,0.00 00394186\H,-2.3541985977,-1.7448297936,0.8935001716\H,-2.3541809556,-0 .1980067522,-0.0003345579\H,-2.354260004,-1.7455200085,-0.892991742\C, 0.0113374149,-0.5177354532,-1.2322822431\H,-0.3578869147,0.5079482671, -1.2228915448\H,1.101442393,-0.522566909,-1.222271097\H,-0.3565261364, -1.0392565624,-2.1161121724\C,0.0114124229,-0.5182317978,1.2325229915\ H,-0.3572776789,-1.0394484171,2.1161869515\H,1.1015185342,-0.523984582 7,1.2229826525\H,-0.3569118901,0.5077781087,1.2230416175\C,0.011254914 5,-2.6526263515,-0.0003005096\H,-0.3573292088,-3.1571292696,-0.8936524 726\H,1.1013583729,-2.6415972518,-0.000291512\H,-0.3573360021,-3.15744 65871,0.892864396\N,-0.4918261894,-1.2295270847,-0.000010388\\Version= ES64L-G09RevD.01\State=1-A\HF=-214.1812748\RMSD=4.204e-09\RMSF=4.780e- 06\Dipole=-0.0000094,-0.0000027,0.0000053\Quadrupole=0.0001113,-0.0000 319,-0.0000793,0.0001316,-0.0000157,0.0000957\PG=C01 [X(C4H12N1)]\\@ "ANNA, YOU MUSN'T SPEAK OF OXIDIZED MURIATIC ACID ANYMORE, FROM NOW ON YOU MUST SAY CHLORINE." -- JENS JACOB BERZELIUS, IN 1820, TO HIS COOK, WHO HAD COMPLAINED OF THE SMELL OF THE FLASK SHE WAS CLEANING. Job cpu time: 0 days 0 hours 11 minutes 27.5 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 17 14:20:25 2014.