Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2172. 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: EM64W-G09RevD.01 13-Apr-2013 14-Oct-2013 ****************************************** Default route: MaxDisk=10GB ---------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity ---------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------- optimisation [NMe4]+ -------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 N -0.72864 -0.70352 0. C -2.19864 -0.7035 0. H -2.55532 -1.20959 0.87267 H -2.5553 0.30531 0.00196 H -2.55532 -1.2062 -0.87463 C -0.23863 -0.01056 -1.20025 H -0.59563 0.99813 -1.20046 H 0.83137 -0.01021 -1.20004 H -0.59496 -0.5152 -2.0739 C -0.23863 -0.01056 1.20025 H -0.59555 -0.51479 2.0739 H 0.83137 -0.01083 1.2004 H -0.59505 0.99834 1.2001 C -0.23866 -2.08945 0. H -0.59552 -2.59392 -0.87354 H 0.83134 -2.08947 -0.00023 H -0.59515 -2.59379 0.87377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.47 estimate D2E/DX2 ! ! R2 R(1,6) 1.47 estimate D2E/DX2 ! ! R3 R(1,10) 1.47 estimate D2E/DX2 ! ! R4 R(1,14) 1.47 estimate D2E/DX2 ! ! R5 R(2,3) 1.07 estimate D2E/DX2 ! ! R6 R(2,4) 1.07 estimate D2E/DX2 ! ! R7 R(2,5) 1.07 estimate D2E/DX2 ! ! R8 R(6,7) 1.07 estimate D2E/DX2 ! ! R9 R(6,8) 1.07 estimate D2E/DX2 ! ! R10 R(6,9) 1.07 estimate D2E/DX2 ! ! R11 R(10,11) 1.07 estimate D2E/DX2 ! ! R12 R(10,12) 1.07 estimate D2E/DX2 ! ! R13 R(10,13) 1.07 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! R16 R(14,17) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,6) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,10) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,14) 109.4712 estimate D2E/DX2 ! ! A4 A(6,1,10) 109.4713 estimate D2E/DX2 ! ! A5 A(6,1,14) 109.4712 estimate D2E/DX2 ! ! A6 A(10,1,14) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,4) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,5) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,4) 109.4713 estimate D2E/DX2 ! ! A11 A(3,2,5) 109.4712 estimate D2E/DX2 ! ! A12 A(4,2,5) 109.4712 estimate D2E/DX2 ! ! A13 A(1,6,7) 109.4712 estimate D2E/DX2 ! ! A14 A(1,6,8) 109.4712 estimate D2E/DX2 ! ! A15 A(1,6,9) 109.4712 estimate D2E/DX2 ! ! A16 A(7,6,8) 109.4713 estimate D2E/DX2 ! ! A17 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A18 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A19 A(1,10,11) 109.4712 estimate D2E/DX2 ! ! A20 A(1,10,12) 109.4712 estimate D2E/DX2 ! ! A21 A(1,10,13) 109.4712 estimate D2E/DX2 ! ! A22 A(11,10,12) 109.4713 estimate D2E/DX2 ! ! A23 A(11,10,13) 109.4712 estimate D2E/DX2 ! ! A24 A(12,10,13) 109.4712 estimate D2E/DX2 ! ! A25 A(1,14,15) 109.4712 estimate D2E/DX2 ! ! A26 A(1,14,16) 109.4712 estimate D2E/DX2 ! ! A27 A(1,14,17) 109.4712 estimate D2E/DX2 ! ! A28 A(15,14,16) 109.4713 estimate D2E/DX2 ! ! A29 A(15,14,17) 109.4712 estimate D2E/DX2 ! ! A30 A(16,14,17) 109.4712 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 179.8889 estimate D2E/DX2 ! ! D2 D(6,1,2,4) -60.1111 estimate D2E/DX2 ! ! D3 D(6,1,2,5) 59.8889 estimate D2E/DX2 ! ! D4 D(10,1,2,3) -60.1111 estimate D2E/DX2 ! ! D5 D(10,1,2,4) 59.8889 estimate D2E/DX2 ! ! D6 D(10,1,2,5) 179.8889 estimate D2E/DX2 ! ! D7 D(14,1,2,3) 59.8889 estimate D2E/DX2 ! ! D8 D(14,1,2,4) 179.8889 estimate D2E/DX2 ! ! D9 D(14,1,2,5) -60.1111 estimate D2E/DX2 ! ! D10 D(2,1,6,7) 59.9761 estimate D2E/DX2 ! ! D11 D(2,1,6,8) 179.9761 estimate D2E/DX2 ! ! D12 D(2,1,6,9) -60.0239 estimate D2E/DX2 ! ! D13 D(10,1,6,7) -60.0239 estimate D2E/DX2 ! ! D14 D(10,1,6,8) 59.9761 estimate D2E/DX2 ! ! D15 D(10,1,6,9) 179.9761 estimate D2E/DX2 ! ! D16 D(14,1,6,7) 179.9761 estimate D2E/DX2 ! ! D17 D(14,1,6,8) -60.0239 estimate D2E/DX2 ! ! D18 D(14,1,6,9) 59.9761 estimate D2E/DX2 ! ! D19 D(2,1,10,11) 59.9834 estimate D2E/DX2 ! ! D20 D(2,1,10,12) 179.9834 estimate D2E/DX2 ! ! D21 D(2,1,10,13) -60.0166 estimate D2E/DX2 ! ! D22 D(6,1,10,11) 179.9834 estimate D2E/DX2 ! ! D23 D(6,1,10,12) -60.0166 estimate D2E/DX2 ! ! D24 D(6,1,10,13) 59.9834 estimate D2E/DX2 ! ! D25 D(14,1,10,11) -60.0166 estimate D2E/DX2 ! ! D26 D(14,1,10,12) 59.9834 estimate D2E/DX2 ! ! D27 D(14,1,10,13) 179.9834 estimate D2E/DX2 ! ! D28 D(2,1,14,15) 59.987 estimate D2E/DX2 ! ! D29 D(2,1,14,16) 179.987 estimate D2E/DX2 ! ! D30 D(2,1,14,17) -60.013 estimate D2E/DX2 ! ! D31 D(6,1,14,15) -60.013 estimate D2E/DX2 ! ! D32 D(6,1,14,16) 59.987 estimate D2E/DX2 ! ! D33 D(6,1,14,17) 179.987 estimate D2E/DX2 ! ! D34 D(10,1,14,15) 179.9869 estimate D2E/DX2 ! ! D35 D(10,1,14,16) -60.013 estimate D2E/DX2 ! ! D36 D(10,1,14,17) 59.987 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 7 0 -0.728643 -0.703518 0.000000 2 6 0 -2.198643 -0.703499 0.000000 3 1 0 -2.555316 -1.209591 0.872672 4 1 0 -2.555297 0.305309 0.001956 5 1 0 -2.555316 -1.206203 -0.874628 6 6 0 -0.238635 -0.010559 -1.200250 7 1 0 -0.595633 0.998129 -1.200461 8 1 0 0.831365 -0.010208 -1.200040 9 1 0 -0.594964 -0.515201 -2.073901 10 6 0 -0.238635 -0.010559 1.200250 11 1 0 -0.595546 -0.514789 2.073901 12 1 0 0.831365 -0.010826 1.200396 13 1 0 -0.595050 0.998335 1.200105 14 6 0 -0.238660 -2.089453 0.000000 15 1 0 -0.595521 -2.593917 -0.873537 16 1 0 0.831340 -2.089465 -0.000229 17 1 0 -0.595145 -2.593785 0.873766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.470000 0.000000 3 H 2.086720 1.070000 0.000000 4 H 2.086720 1.070000 1.747303 0.000000 5 H 2.086720 1.070000 1.747303 1.747303 0.000000 6 C 1.470000 2.400500 3.331920 2.629068 2.627281 7 H 2.086720 2.627982 3.607252 2.401268 2.967424 8 H 2.086720 3.331921 4.147802 3.607468 3.606370 9 H 2.086720 2.628367 3.606584 2.970745 2.399734 10 C 1.470000 2.400500 2.629068 2.627281 3.331921 11 H 2.086720 2.628040 2.401333 2.967514 3.607294 12 H 2.086720 3.331921 3.607499 3.606339 4.147802 13 H 2.086720 2.628308 2.970655 2.399669 3.606542 14 C 1.470000 2.400500 2.627281 3.331921 2.629068 15 H 2.086720 2.628069 2.967558 3.607315 2.401365 16 H 2.086720 3.331921 3.606324 4.147802 3.607515 17 H 2.086720 2.628279 2.399638 3.606521 2.970612 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 H 1.070000 1.747303 1.747303 0.000000 10 C 2.400500 2.628367 2.627982 3.331922 0.000000 11 H 3.331922 3.606989 3.606850 4.147803 1.070000 12 H 2.628308 2.969583 2.400436 3.606915 1.070000 13 H 2.628042 2.400565 2.968588 3.606925 1.070000 14 C 2.400500 3.331921 2.628366 2.627982 2.400500 15 H 2.628279 3.606893 2.969539 2.400404 3.331921 16 H 2.628069 3.606944 2.400595 2.968630 2.628279 17 H 3.331921 4.147802 3.607003 3.606835 2.628069 11 12 13 14 15 11 H 0.000000 12 H 1.747303 0.000000 13 H 1.747303 1.747303 0.000000 14 C 2.628307 2.628040 3.331921 0.000000 15 H 3.606960 3.606877 4.147802 1.070000 0.000000 16 H 2.969449 2.400468 3.606924 1.070000 1.747303 17 H 2.400531 2.968720 3.606913 1.070000 1.747303 16 17 16 H 0.000000 17 H 1.747303 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 7 0 0.000000 0.000000 0.000000 2 6 0 0.580809 1.350378 -0.006387 3 1 0 1.177006 1.478051 -0.885676 4 1 0 -0.204946 2.076631 0.000313 5 1 0 1.193133 1.479379 0.861552 6 6 0 -0.816923 -0.176321 1.209317 7 1 0 -1.602408 0.550201 1.218181 8 1 0 -1.240026 -1.159105 1.213760 9 1 0 -0.202965 -0.048401 2.076262 10 6 0 -0.843354 -0.176306 -1.191038 11 1 0 -0.248783 -0.047678 -2.071288 12 1 0 -1.265889 -1.159334 -1.186537 13 1 0 -1.629259 0.549762 -1.182234 14 6 0 1.079468 -0.997751 -0.011892 15 1 0 1.693471 -0.869273 0.854937 16 1 0 0.656704 -1.980679 -0.007014 17 1 0 1.673963 -0.869555 -0.892257 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8474549 4.8474545 4.8474530 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 218.1374630088 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= 5.47D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -214.174462173 A.U. after 11 cycles NFock= 11 Conv=0.99D-08 -V/T= 2.0073 ********************************************************************** 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 -- -14.65022 -10.40823 -10.40823 -10.40823 -10.40822 Alpha occ. eigenvalues -- -1.22489 -0.94124 -0.94123 -0.94123 -0.81563 Alpha occ. eigenvalues -- -0.71396 -0.71396 -0.71395 -0.63076 -0.63076 Alpha occ. eigenvalues -- -0.58698 -0.58698 -0.58698 -0.58398 -0.58397 Alpha occ. eigenvalues -- -0.58397 Alpha virt. eigenvalues -- -0.12784 -0.06100 -0.06100 -0.06100 -0.05373 Alpha virt. eigenvalues -- -0.01826 -0.01825 -0.01825 -0.00774 -0.00773 Alpha virt. eigenvalues -- 0.00507 0.00507 0.00508 0.04653 0.04654 Alpha virt. eigenvalues -- 0.04654 0.29299 0.29300 0.29549 0.29550 Alpha virt. eigenvalues -- 0.29550 0.39333 0.44903 0.44903 0.44904 Alpha virt. eigenvalues -- 0.55883 0.55884 0.55885 0.62450 0.62451 Alpha virt. eigenvalues -- 0.62451 0.68383 0.68383 0.68383 0.71205 Alpha virt. eigenvalues -- 0.73304 0.73305 0.73306 0.73879 0.74024 Alpha virt. eigenvalues -- 0.74024 0.79368 0.79368 0.79368 1.03241 Alpha virt. eigenvalues -- 1.03241 1.30448 1.30449 1.30452 1.31207 Alpha virt. eigenvalues -- 1.31208 1.31208 1.61250 1.64394 1.64395 Alpha virt. eigenvalues -- 1.64948 1.64948 1.64948 1.72185 1.72186 Alpha virt. eigenvalues -- 1.72188 1.83190 1.83190 1.83190 1.84446 Alpha virt. eigenvalues -- 1.91142 1.91142 1.91143 1.92142 1.94382 Alpha virt. eigenvalues -- 1.94382 1.94382 1.96088 1.96089 2.10461 Alpha virt. eigenvalues -- 2.10462 2.10462 2.23796 2.23796 2.23797 Alpha virt. eigenvalues -- 2.44541 2.44541 2.45869 2.45869 2.45870 Alpha virt. eigenvalues -- 2.51565 2.51566 2.51566 2.51999 2.70554 Alpha virt. eigenvalues -- 2.70554 2.70555 2.77412 2.77412 2.82424 Alpha virt. eigenvalues -- 2.82424 2.82424 3.02067 3.08736 3.08736 Alpha virt. eigenvalues -- 3.08737 3.24131 3.24131 3.24131 3.27590 Alpha virt. eigenvalues -- 3.27590 3.27591 3.38647 3.38648 4.02691 Alpha virt. eigenvalues -- 4.34126 4.34672 4.34672 4.34673 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.722858 0.253310 -0.029901 -0.029898 -0.029899 0.253313 2 C 0.253310 4.926777 0.394204 0.394205 0.394202 -0.051616 3 H -0.029901 0.394204 0.498108 -0.023456 -0.023460 0.004622 4 H -0.029898 0.394205 -0.023456 0.498097 -0.023456 -0.003626 5 H -0.029899 0.394202 -0.023460 -0.023456 0.498110 -0.003626 6 C 0.253313 -0.051616 0.004622 -0.003626 -0.003626 4.926806 7 H -0.029899 -0.003616 0.000028 0.003415 -0.000499 0.394204 8 H -0.029903 0.004622 -0.000246 0.000026 0.000029 0.394200 9 H -0.029902 -0.003637 0.000027 -0.000493 0.003424 0.394202 10 C 0.253294 -0.051612 -0.003626 -0.003626 0.004622 -0.051610 11 H -0.029907 -0.003614 0.003413 -0.000499 0.000028 0.004622 12 H -0.029902 0.004622 0.000027 0.000029 -0.000246 -0.003630 13 H -0.029896 -0.003638 -0.000494 0.003425 0.000028 -0.003622 14 C 0.253260 -0.051598 -0.003626 0.004622 -0.003625 -0.051582 15 H -0.029903 -0.003614 -0.000499 0.000028 0.003414 -0.003630 16 H -0.029903 0.004622 0.000029 -0.000246 0.000026 -0.003622 17 H -0.029904 -0.003636 0.003425 0.000028 -0.000494 0.004621 7 8 9 10 11 12 1 N -0.029899 -0.029903 -0.029902 0.253294 -0.029907 -0.029902 2 C -0.003616 0.004622 -0.003637 -0.051612 -0.003614 0.004622 3 H 0.000028 -0.000246 0.000027 -0.003626 0.003413 0.000027 4 H 0.003415 0.000026 -0.000493 -0.003626 -0.000499 0.000029 5 H -0.000499 0.000029 0.003424 0.004622 0.000028 -0.000246 6 C 0.394204 0.394200 0.394202 -0.051610 0.004622 -0.003630 7 H 0.498090 -0.023457 -0.023454 -0.003628 0.000027 -0.000495 8 H -0.023457 0.498101 -0.023456 -0.003623 0.000028 0.003420 9 H -0.023454 -0.023456 0.498088 0.004622 -0.000246 0.000027 10 C -0.003628 -0.003623 0.004622 4.926771 0.394204 0.394202 11 H 0.000027 0.000028 -0.000246 0.394204 0.498095 -0.023457 12 H -0.000495 0.003420 0.000027 0.394202 -0.023457 0.498107 13 H 0.003420 -0.000497 0.000028 0.394205 -0.023457 -0.023457 14 C 0.004622 -0.003628 -0.003624 -0.051573 -0.003629 -0.003623 15 H 0.000028 -0.000496 0.003419 0.004621 0.000028 0.000028 16 H 0.000028 0.003417 -0.000497 -0.003629 -0.000496 0.003418 17 H -0.000246 0.000028 0.000028 -0.003623 0.003418 -0.000497 13 14 15 16 17 1 N -0.029896 0.253260 -0.029903 -0.029903 -0.029904 2 C -0.003638 -0.051598 -0.003614 0.004622 -0.003636 3 H -0.000494 -0.003626 -0.000499 0.000029 0.003425 4 H 0.003425 0.004622 0.000028 -0.000246 0.000028 5 H 0.000028 -0.003625 0.003414 0.000026 -0.000494 6 C -0.003622 -0.051582 -0.003630 -0.003622 0.004621 7 H 0.003420 0.004622 0.000028 0.000028 -0.000246 8 H -0.000497 -0.003628 -0.000496 0.003417 0.000028 9 H 0.000028 -0.003624 0.003419 -0.000497 0.000028 10 C 0.394205 -0.051573 0.004621 -0.003629 -0.003623 11 H -0.023457 -0.003629 0.000028 -0.000496 0.003418 12 H -0.023457 -0.003623 0.000028 0.003418 -0.000497 13 H 0.498105 0.004621 -0.000246 0.000028 0.000028 14 C 0.004621 4.926671 0.394208 0.394202 0.394207 15 H -0.000246 0.394208 0.498127 -0.023458 -0.023463 16 H 0.000028 0.394202 -0.023458 0.498116 -0.023460 17 H 0.000028 0.394207 -0.023463 -0.023460 0.498135 Mulliken charges: 1 1 N -0.377217 2 C -0.199982 3 H 0.181424 4 H 0.181427 5 H 0.181422 6 C -0.200026 7 H 0.181434 8 H 0.181435 9 H 0.181444 10 C -0.199989 11 H 0.181442 12 H 0.181428 13 H 0.181420 14 C -0.199905 15 H 0.181410 16 H 0.181425 17 H 0.181407 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.377217 2 C 0.344292 6 C 0.344287 10 C 0.344301 14 C 0.344337 Electronic spatial extent (au): = 429.7055 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0002 Z= 0.0001 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.9621 YY= -25.9620 ZZ= -25.9619 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0001 YY= 0.0000 ZZ= 0.0001 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1321 YYY= 0.6265 ZZZ= 0.0378 XYY= 0.8935 XXY= -0.4079 XXZ= -0.0270 XZZ= -1.0264 YZZ= -0.2179 YYZ= -0.0104 XYZ= 0.0032 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -171.5588 YYYY= -163.4718 ZZZZ= -164.1838 XXXY= -3.3635 XXXZ= 0.1583 YYYX= 1.5658 YYYZ= -0.0196 ZZZX= -0.0817 ZZZY= -0.0535 XXYY= -52.8750 XXZZ= -52.1624 YYZZ= -60.2483 XXYZ= 0.0730 YYXZ= -0.0768 ZZXY= 1.7978 N-N= 2.181374630088D+02 E-N=-9.219251745418D+02 KE= 2.126138942510D+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 7 0.000008564 -0.000035910 0.000018727 2 6 -0.010146873 -0.000062767 -0.000005096 3 1 -0.004775697 -0.006934245 0.012045776 4 1 -0.004775769 0.013903426 0.000022696 5 1 -0.004778789 -0.006896087 -0.012062110 6 6 0.003377520 0.004783356 -0.008221898 7 1 -0.004971322 0.013863194 0.000059970 8 1 0.014715210 -0.000055139 0.000112137 9 1 -0.004964709 -0.007042900 -0.011947165 10 6 0.003382275 0.004776358 0.008242747 11 1 -0.004967475 -0.007048269 0.011945165 12 1 0.014712381 -0.000063512 -0.000110243 13 1 -0.004972938 0.013849356 -0.000079134 14 6 0.003333100 -0.009601620 -0.000014146 15 1 -0.004940207 -0.006800607 -0.012054852 16 1 0.014704789 0.000142340 -0.000004218 17 1 -0.004940061 -0.006776975 0.012051644 ------------------------------------------------------------------- Cartesian Forces: Max 0.014715210 RMS 0.007678129 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024490366 RMS 0.007802179 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 --- 0.00766 0.00766 0.00766 0.00766 0.05172 Eigenvalues --- 0.05172 0.05172 0.06065 0.06065 0.06065 Eigenvalues --- 0.06065 0.06065 0.06065 0.06065 0.06065 Eigenvalues --- 0.14614 0.14614 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 0.35740 Eigenvalues --- 0.35740 0.35740 0.35740 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=-1.31998100D-02 EMin= 7.65814486D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03580661 RMS(Int)= 0.00000906 Iteration 2 RMS(Cart)= 0.00001378 RMS(Int)= 0.00000019 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77790 0.02448 0.00000 0.06605 0.06605 2.84394 R2 2.77790 0.02449 0.00000 0.06608 0.06608 2.84398 R3 2.77790 0.02447 0.00000 0.06604 0.06604 2.84394 R4 2.77790 0.02444 0.00000 0.06594 0.06594 2.84384 R5 2.02201 0.01470 0.00000 0.03812 0.03812 2.06013 R6 2.02201 0.01470 0.00000 0.03813 0.03813 2.06014 R7 2.02201 0.01469 0.00000 0.03811 0.03811 2.06012 R8 2.02201 0.01473 0.00000 0.03820 0.03820 2.06021 R9 2.02201 0.01472 0.00000 0.03817 0.03817 2.06018 R10 2.02201 0.01473 0.00000 0.03821 0.03821 2.06022 R11 2.02201 0.01473 0.00000 0.03821 0.03821 2.06022 R12 2.02201 0.01471 0.00000 0.03816 0.03816 2.06017 R13 2.02201 0.01472 0.00000 0.03817 0.03817 2.06018 R14 2.02201 0.01469 0.00000 0.03812 0.03812 2.06013 R15 2.02201 0.01470 0.00000 0.03814 0.03814 2.06015 R16 2.02201 0.01468 0.00000 0.03809 0.03809 2.06009 A1 1.91063 -0.00001 0.00000 -0.00003 -0.00003 1.91061 A2 1.91063 -0.00002 0.00000 -0.00007 -0.00007 1.91057 A3 1.91063 0.00003 0.00000 0.00015 0.00015 1.91079 A4 1.91063 0.00004 0.00000 0.00028 0.00028 1.91091 A5 1.91063 -0.00002 0.00000 -0.00016 -0.00016 1.91047 A6 1.91063 -0.00002 0.00000 -0.00017 -0.00017 1.91046 A7 1.91063 -0.00013 0.00000 -0.00069 -0.00069 1.90994 A8 1.91063 -0.00015 0.00000 -0.00093 -0.00093 1.90970 A9 1.91063 -0.00012 0.00000 -0.00064 -0.00064 1.90999 A10 1.91063 0.00012 0.00000 0.00061 0.00061 1.91124 A11 1.91063 0.00015 0.00000 0.00104 0.00104 1.91167 A12 1.91063 0.00012 0.00000 0.00062 0.00062 1.91125 A13 1.91063 -0.00006 0.00000 -0.00030 -0.00030 1.91034 A14 1.91063 -0.00013 0.00000 -0.00076 -0.00076 1.90987 A15 1.91063 -0.00016 0.00000 -0.00097 -0.00097 1.90966 A16 1.91063 0.00011 0.00000 0.00073 0.00073 1.91137 A17 1.91063 0.00011 0.00000 0.00062 0.00062 1.91125 A18 1.91063 0.00013 0.00000 0.00068 0.00068 1.91131 A19 1.91063 -0.00016 0.00000 -0.00097 -0.00097 1.90966 A20 1.91063 -0.00013 0.00000 -0.00074 -0.00074 1.90990 A21 1.91063 -0.00009 0.00000 -0.00049 -0.00049 1.91014 A22 1.91063 0.00013 0.00000 0.00071 0.00071 1.91134 A23 1.91063 0.00012 0.00000 0.00069 0.00069 1.91133 A24 1.91063 0.00012 0.00000 0.00079 0.00079 1.91143 A25 1.91063 -0.00013 0.00000 -0.00072 -0.00072 1.90991 A26 1.91063 -0.00015 0.00000 -0.00091 -0.00091 1.90972 A27 1.91063 -0.00017 0.00000 -0.00096 -0.00096 1.90967 A28 1.91063 0.00013 0.00000 0.00074 0.00074 1.91137 A29 1.91063 0.00017 0.00000 0.00111 0.00111 1.91174 A30 1.91063 0.00014 0.00000 0.00075 0.00075 1.91138 D1 3.13965 0.00001 0.00000 0.00030 0.00030 3.13995 D2 -1.04914 -0.00001 0.00000 0.00005 0.00005 -1.04909 D3 1.04526 -0.00003 0.00000 -0.00016 -0.00016 1.04510 D4 -1.04914 0.00004 0.00000 0.00058 0.00058 -1.04856 D5 1.04526 0.00002 0.00000 0.00033 0.00033 1.04559 D6 3.13965 0.00000 0.00000 0.00012 0.00012 3.13978 D7 1.04526 0.00002 0.00000 0.00042 0.00042 1.04568 D8 3.13965 0.00000 0.00000 0.00017 0.00017 3.13983 D9 -1.04914 -0.00001 0.00000 -0.00003 -0.00003 -1.04917 D10 1.04678 -0.00002 0.00000 -0.00041 -0.00041 1.04637 D11 3.14118 0.00000 0.00000 -0.00016 -0.00016 3.14102 D12 -1.04761 -0.00002 0.00000 -0.00039 -0.00039 -1.04800 D13 -1.04762 -0.00002 0.00000 -0.00048 -0.00048 -1.04809 D14 1.04678 0.00000 0.00000 -0.00023 -0.00023 1.04655 D15 3.14118 -0.00002 0.00000 -0.00046 -0.00046 3.14072 D16 3.14118 0.00000 0.00000 -0.00033 -0.00033 3.14084 D17 -1.04761 0.00002 0.00000 -0.00008 -0.00008 -1.04770 D18 1.04678 0.00000 0.00000 -0.00032 -0.00032 1.04647 D19 1.04691 0.00002 0.00000 0.00050 0.00050 1.04741 D20 3.14130 0.00000 0.00000 0.00032 0.00032 -3.14156 D21 -1.04749 0.00002 0.00000 0.00054 0.00054 -1.04695 D22 3.14130 0.00002 0.00000 0.00060 0.00060 -3.14129 D23 -1.04749 0.00001 0.00000 0.00042 0.00042 -1.04707 D24 1.04691 0.00002 0.00000 0.00064 0.00064 1.04755 D25 -1.04749 0.00000 0.00000 0.00046 0.00046 -1.04703 D26 1.04691 -0.00001 0.00000 0.00028 0.00028 1.04719 D27 3.14130 0.00001 0.00000 0.00050 0.00050 -3.14138 D28 1.04697 0.00001 0.00000 0.00016 0.00016 1.04713 D29 3.14137 0.00000 0.00000 0.00006 0.00006 3.14143 D30 -1.04743 -0.00001 0.00000 -0.00017 -0.00017 -1.04760 D31 -1.04743 0.00002 0.00000 0.00020 0.00020 -1.04723 D32 1.04697 0.00001 0.00000 0.00010 0.00010 1.04707 D33 3.14137 0.00000 0.00000 -0.00013 -0.00013 3.14123 D34 3.14136 0.00000 0.00000 0.00006 0.00006 3.14143 D35 -1.04743 -0.00001 0.00000 -0.00003 -0.00003 -1.04746 D36 1.04697 -0.00003 0.00000 -0.00027 -0.00027 1.04670 Item Value Threshold Converged? Maximum Force 0.024490 0.000450 NO RMS Force 0.007802 0.000300 NO Maximum Displacement 0.084060 0.001800 NO RMS Displacement 0.035799 0.001200 NO Predicted change in Energy=-6.830417D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.728681 -0.703487 -0.000008 2 6 0 -2.233632 -0.703373 0.000014 3 1 0 -2.596338 -1.218750 0.889568 4 1 0 -2.595988 0.324823 0.001851 5 1 0 -2.596412 -1.215600 -0.891323 6 6 0 -0.227026 0.005801 -1.228904 7 1 0 -0.591210 1.033389 -1.229140 8 1 0 0.863174 0.005829 -1.227933 9 1 0 -0.590323 -0.509389 -2.118384 10 6 0 -0.227057 0.005714 1.228924 11 1 0 -0.590848 -0.509192 2.118367 12 1 0 0.863138 0.005295 1.228262 13 1 0 -0.590876 1.033416 1.228757 14 6 0 -0.226939 -2.122277 -0.000040 15 1 0 -0.590731 -2.635568 -0.890355 16 1 0 0.863245 -2.121196 -0.000227 17 1 0 -0.590431 -2.635234 0.890571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.504951 0.000000 3 H 2.131896 1.090172 0.000000 4 H 2.131727 1.090180 1.780634 0.000000 5 H 2.131929 1.090168 1.780894 1.780635 0.000000 6 C 1.504969 2.457567 3.406037 2.688590 2.686963 7 H 2.132230 2.687883 3.685322 2.456938 3.031980 8 H 2.131885 3.406028 4.236936 3.685096 3.684281 9 H 2.131745 2.688067 3.684436 3.035457 2.455362 10 C 1.504947 2.457512 2.688487 2.686889 3.406009 11 H 2.131727 2.687725 2.456707 3.032459 3.685042 12 H 2.131878 3.405993 3.685237 3.683984 4.236946 13 H 2.132062 2.687916 3.034663 2.455173 3.684425 14 C 1.504895 2.457662 2.687343 3.405979 2.689024 15 H 2.131827 2.687984 3.032814 3.685241 2.457451 16 H 2.131696 3.406005 3.684407 4.236662 3.685564 17 H 2.131640 2.687989 2.455624 3.684293 3.035534 6 7 8 9 10 6 C 0.000000 7 H 1.090214 0.000000 8 H 1.090200 1.780762 0.000000 9 H 1.090221 1.780708 1.780732 0.000000 10 C 2.457827 2.689015 2.687890 3.406136 0.000000 11 H 3.406142 3.685833 3.684719 4.236751 1.090221 12 H 2.688144 3.034952 2.456195 3.684764 1.090196 13 H 2.688583 2.457897 3.034061 3.685594 1.090200 14 C 2.457401 3.406114 2.687918 2.687162 2.457376 15 H 2.687699 3.684565 3.033937 2.455339 3.405873 16 H 2.687462 3.684708 2.455911 3.032717 2.687623 17 H 3.405774 4.236976 3.684595 3.684159 2.687216 11 12 13 14 15 11 H 0.000000 12 H 1.780747 0.000000 13 H 1.780744 1.780784 0.000000 14 C 2.687400 2.687667 3.405994 0.000000 15 H 3.684275 3.684620 4.236990 1.090171 0.000000 16 H 3.033378 2.455839 3.684624 1.090184 1.780717 17 H 2.455104 3.033033 3.684205 1.090155 1.780926 16 17 16 H 0.000000 17 H 1.780710 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 7 0 -0.000003 0.000035 -0.000022 2 6 0 0.174702 1.376710 0.582319 3 1 0 1.100637 1.412747 1.156619 4 1 0 0.218000 2.108679 -0.224427 5 1 0 -0.668209 1.604018 1.235235 6 6 0 -1.279226 -0.051335 -0.791150 7 1 0 -1.237775 0.682290 -1.596535 8 1 0 -1.404804 -1.048672 -1.213151 9 1 0 -2.120231 0.175094 -0.135390 10 6 0 1.161992 -0.313527 -0.903521 11 1 0 2.087943 -0.276303 -0.329230 12 1 0 1.034793 -1.310861 -1.325033 13 1 0 1.203470 0.419801 -1.709155 14 6 0 -0.057465 -1.011848 1.112408 15 1 0 -0.899243 -0.784138 1.766649 16 1 0 -0.184191 -2.008637 0.689498 17 1 0 0.869610 -0.974262 1.684735 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6320308 4.6317145 4.6307301 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 213.3605957477 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= 6.00D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "C:\G09W\Scratch\Gau-2172.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.718413 0.040027 0.693560 0.035417 Ang= 88.15 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -214.181108419 A.U. after 11 cycles NFock= 11 Conv=0.51D-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 7 -0.000023694 0.000008882 -0.000073340 2 6 -0.004783626 0.000069543 0.000016131 3 1 0.001141394 -0.000293237 0.000487769 4 1 0.001165407 0.000559754 -0.000033663 5 1 0.001173111 -0.000337251 -0.000472944 6 6 0.001651500 0.002298576 -0.003988694 7 1 -0.000692984 -0.000135109 0.001136704 8 1 0.000105441 -0.000671822 0.001134934 9 1 -0.000635473 -0.000917056 0.000652357 10 6 0.001602790 0.002220138 0.003915097 11 1 -0.000661215 -0.000876904 -0.000611623 12 1 0.000133712 -0.000637582 -0.001111650 13 1 -0.000629182 -0.000036073 -0.001090179 14 6 0.001636816 -0.004543166 0.000002991 15 1 -0.000684458 0.001071948 -0.000468152 16 1 0.000135798 0.001259607 0.000021238 17 1 -0.000635337 0.000959752 0.000483024 ------------------------------------------------------------------- Cartesian Forces: Max 0.004783626 RMS 0.001488591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001452048 RMS 0.000775802 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= -6.65D-03 DEPred=-6.83D-03 R= 9.73D-01 TightC=F SS= 1.41D+00 RLast= 1.87D-01 DXNew= 5.0454D-01 5.6066D-01 Trust test= 9.73D-01 RLast= 1.87D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00766 0.00766 0.00766 0.00766 0.05171 Eigenvalues --- 0.05172 0.05173 0.06070 0.06071 0.06071 Eigenvalues --- 0.06073 0.06073 0.06074 0.06074 0.06074 Eigenvalues --- 0.14612 0.14616 0.15697 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.35286 Eigenvalues --- 0.35740 0.35740 0.35741 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.38517 RFO step: Lambda=-2.89160766D-04 EMin= 7.65809941D-03 Quartic linear search produced a step of 0.03708. Iteration 1 RMS(Cart)= 0.00521385 RMS(Int)= 0.00004419 Iteration 2 RMS(Cart)= 0.00004638 RMS(Int)= 0.00002167 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002167 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84394 0.00130 0.00245 0.00288 0.00533 2.84928 R2 2.84398 0.00128 0.00245 0.00282 0.00527 2.84925 R3 2.84394 0.00136 0.00245 0.00306 0.00551 2.84944 R4 2.84384 0.00133 0.00245 0.00296 0.00541 2.84925 R5 2.06013 0.00016 0.00141 -0.00008 0.00133 2.06146 R6 2.06014 0.00014 0.00141 -0.00013 0.00128 2.06142 R7 2.06012 0.00015 0.00141 -0.00009 0.00132 2.06144 R8 2.06021 0.00011 0.00142 -0.00022 0.00120 2.06140 R9 2.06018 0.00010 0.00142 -0.00023 0.00119 2.06137 R10 2.06022 0.00011 0.00142 -0.00022 0.00120 2.06142 R11 2.06022 0.00014 0.00142 -0.00014 0.00128 2.06150 R12 2.06017 0.00014 0.00142 -0.00014 0.00127 2.06144 R13 2.06018 0.00017 0.00142 -0.00004 0.00137 2.06155 R14 2.06013 0.00011 0.00141 -0.00021 0.00120 2.06132 R15 2.06015 0.00014 0.00141 -0.00014 0.00128 2.06143 R16 2.06009 0.00015 0.00141 -0.00010 0.00131 2.06140 A1 1.91061 0.00000 0.00000 -0.00010 -0.00010 1.91050 A2 1.91057 0.00001 0.00000 0.00020 0.00020 1.91077 A3 1.91079 -0.00002 0.00001 -0.00013 -0.00012 1.91066 A4 1.91091 -0.00001 0.00001 -0.00009 -0.00008 1.91083 A5 1.91047 0.00000 -0.00001 -0.00014 -0.00015 1.91032 A6 1.91046 0.00002 -0.00001 0.00026 0.00025 1.91071 A7 1.90994 -0.00130 -0.00003 -0.00841 -0.00848 1.90146 A8 1.90970 -0.00132 -0.00003 -0.00841 -0.00848 1.90122 A9 1.90999 -0.00136 -0.00002 -0.00884 -0.00891 1.90108 A10 1.91124 0.00133 0.00002 0.00873 0.00872 1.91996 A11 1.91167 0.00130 0.00004 0.00822 0.00822 1.91989 A12 1.91125 0.00134 0.00002 0.00867 0.00865 1.91990 A13 1.91034 -0.00140 -0.00001 -0.00907 -0.00912 1.90122 A14 1.90987 -0.00136 -0.00003 -0.00873 -0.00880 1.90107 A15 1.90966 -0.00131 -0.00004 -0.00847 -0.00855 1.90111 A16 1.91137 0.00138 0.00003 0.00897 0.00895 1.92032 A17 1.91125 0.00134 0.00002 0.00860 0.00858 1.91984 A18 1.91131 0.00133 0.00003 0.00866 0.00865 1.91996 A19 1.90966 -0.00129 -0.00004 -0.00827 -0.00835 1.90132 A20 1.90990 -0.00134 -0.00003 -0.00868 -0.00874 1.90116 A21 1.91014 -0.00127 -0.00002 -0.00824 -0.00830 1.90185 A22 1.91134 0.00131 0.00003 0.00852 0.00851 1.91985 A23 1.91133 0.00128 0.00003 0.00832 0.00831 1.91964 A24 1.91143 0.00130 0.00003 0.00831 0.00830 1.91972 A25 1.90991 -0.00145 -0.00003 -0.00948 -0.00955 1.90037 A26 1.90972 -0.00128 -0.00003 -0.00823 -0.00830 1.90142 A27 1.90967 -0.00124 -0.00004 -0.00796 -0.00803 1.90164 A28 1.91137 0.00136 0.00003 0.00868 0.00867 1.92004 A29 1.91174 0.00133 0.00004 0.00849 0.00849 1.92023 A30 1.91138 0.00128 0.00003 0.00845 0.00844 1.91983 D1 3.13995 0.00000 0.00001 0.00164 0.00165 -3.14158 D2 -1.04909 0.00002 0.00000 0.00205 0.00205 -1.04703 D3 1.04510 0.00002 -0.00001 0.00213 0.00212 1.04722 D4 -1.04856 -0.00001 0.00002 0.00159 0.00162 -1.04694 D5 1.04559 0.00001 0.00001 0.00200 0.00201 1.04761 D6 3.13978 0.00002 0.00000 0.00208 0.00208 -3.14132 D7 1.04568 0.00001 0.00002 0.00195 0.00197 1.04765 D8 3.13983 0.00003 0.00001 0.00236 0.00237 -3.14099 D9 -1.04917 0.00004 0.00000 0.00244 0.00244 -1.04673 D10 1.04637 0.00000 -0.00002 -0.00076 -0.00078 1.04560 D11 3.14102 0.00000 -0.00001 -0.00067 -0.00067 3.14035 D12 -1.04800 0.00001 -0.00001 -0.00057 -0.00059 -1.04859 D13 -1.04809 -0.00001 -0.00002 -0.00089 -0.00091 -1.04900 D14 1.04655 0.00000 -0.00001 -0.00080 -0.00081 1.04575 D15 3.14072 0.00000 -0.00002 -0.00070 -0.00072 3.14000 D16 3.14084 -0.00002 -0.00001 -0.00107 -0.00108 3.13976 D17 -1.04770 -0.00002 0.00000 -0.00097 -0.00098 -1.04867 D18 1.04647 -0.00001 -0.00001 -0.00088 -0.00089 1.04558 D19 1.04741 -0.00001 0.00002 -0.00115 -0.00113 1.04627 D20 -3.14156 -0.00001 0.00001 -0.00108 -0.00106 3.14056 D21 -1.04695 -0.00002 0.00002 -0.00125 -0.00123 -1.04817 D22 -3.14129 -0.00001 0.00002 -0.00121 -0.00119 3.14071 D23 -1.04707 0.00000 0.00002 -0.00113 -0.00112 -1.04819 D24 1.04755 -0.00001 0.00002 -0.00131 -0.00128 1.04626 D25 -1.04703 -0.00001 0.00002 -0.00128 -0.00126 -1.04829 D26 1.04719 -0.00001 0.00001 -0.00120 -0.00119 1.04600 D27 -3.14138 -0.00002 0.00002 -0.00137 -0.00136 3.14045 D28 1.04713 -0.00001 0.00001 -0.00004 -0.00003 1.04710 D29 3.14143 -0.00002 0.00000 -0.00023 -0.00022 3.14120 D30 -1.04760 0.00001 -0.00001 0.00023 0.00022 -1.04738 D31 -1.04723 0.00000 0.00001 0.00025 0.00026 -1.04697 D32 1.04707 -0.00001 0.00000 0.00006 0.00007 1.04714 D33 3.14123 0.00002 0.00000 0.00052 0.00051 -3.14144 D34 3.14143 0.00001 0.00000 0.00029 0.00029 -3.14146 D35 -1.04746 0.00000 0.00000 0.00010 0.00010 -1.04736 D36 1.04670 0.00002 -0.00001 0.00056 0.00054 1.04725 Item Value Threshold Converged? Maximum Force 0.001452 0.000450 NO RMS Force 0.000776 0.000300 NO Maximum Displacement 0.012356 0.001800 NO RMS Displacement 0.005240 0.001200 NO Predicted change in Energy=-1.512202D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.728655 -0.703450 0.000148 2 6 0 -2.236426 -0.703461 0.000057 3 1 0 -2.590655 -1.219275 0.893630 4 1 0 -2.590352 0.328386 -0.000214 5 1 0 -2.590150 -1.219505 -0.893570 6 6 0 -0.226183 0.007257 -1.231012 7 1 0 -0.596045 1.033458 -1.222999 8 1 0 0.864595 0.003237 -1.221395 9 1 0 -0.593519 -0.514801 -2.115594 10 6 0 -0.225926 0.007125 1.231403 11 1 0 -0.595096 -0.513457 2.116145 12 1 0 0.864892 0.000970 1.222922 13 1 0 -0.593188 1.034338 1.222791 14 6 0 -0.226014 -2.124958 -0.000339 15 1 0 -0.594888 -2.629528 -0.894318 16 1 0 0.864799 -2.114860 -0.000672 17 1 0 -0.594125 -2.631279 0.893016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.507772 0.000000 3 H 2.128716 1.090878 0.000000 4 H 2.128521 1.090858 1.787236 0.000000 5 H 2.128430 1.090867 1.787200 1.787191 0.000000 6 C 1.507759 2.462058 3.407230 2.684639 2.684615 7 H 2.128502 2.683952 3.678776 2.443274 3.026685 8 H 2.128384 3.407007 4.231621 3.678813 3.679380 9 H 2.128430 2.685277 3.679710 3.028719 2.444686 10 C 1.507860 2.462369 2.685162 2.685256 3.407300 11 H 2.128703 2.684753 2.444377 3.027990 3.679284 12 H 2.128562 3.407316 3.679434 3.679942 4.231598 13 H 2.129111 2.686123 3.029355 2.445971 3.680578 14 C 1.507757 2.462196 2.685325 3.407197 2.684557 15 H 2.127848 2.684080 3.027979 3.678390 2.443202 16 H 2.128656 3.407294 3.679947 4.231728 3.679077 17 H 2.128811 2.685333 2.445381 3.680000 3.028055 6 7 8 9 10 6 C 0.000000 7 H 1.090848 0.000000 8 H 1.090828 1.787408 0.000000 9 H 1.090856 1.787131 1.787191 0.000000 10 C 2.462415 2.685970 2.684300 3.407333 0.000000 11 H 3.407447 3.680058 3.679245 4.231739 1.090899 12 H 2.685568 3.030330 2.444318 3.679494 1.090868 13 H 2.685281 2.445792 3.026937 3.680305 1.090927 14 C 2.461889 3.406965 2.685074 2.683648 2.462309 15 H 2.683644 3.677702 3.027957 2.442046 3.406870 16 H 2.684653 3.679681 2.444689 3.026513 2.685239 17 H 3.407161 4.231763 3.679575 3.678480 2.685378 11 12 13 14 15 11 H 0.000000 12 H 1.787189 0.000000 13 H 1.787108 1.787134 0.000000 14 C 2.685639 2.684402 3.407640 0.000000 15 H 3.679761 3.678747 4.231556 1.090806 0.000000 16 H 3.029306 2.444160 3.679679 1.090860 1.787225 17 H 2.445652 3.027590 3.680421 1.090848 1.787335 16 17 16 H 0.000000 17 H 1.787128 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 7 0 0.000119 0.000046 0.000006 2 6 0 -0.403035 1.388725 0.427106 3 1 0 0.117527 1.639857 1.352289 4 1 0 -0.129075 2.094167 -0.358559 5 1 0 -1.481718 1.410122 0.588274 6 6 0 -0.713247 -0.359232 -1.278808 7 1 0 -0.438154 0.359874 -2.051570 8 1 0 -0.414484 -1.364110 -1.580247 9 1 0 -1.789625 -0.326351 -1.104755 10 6 0 1.490298 -0.043744 -0.226028 11 1 0 1.997258 0.218262 0.703705 12 1 0 1.772113 -1.051766 -0.533382 13 1 0 1.751570 0.671207 -1.007502 14 6 0 -0.374040 -0.985776 1.077731 15 1 0 -1.452987 -0.946251 1.233190 16 1 0 -0.079125 -1.986771 0.759909 17 1 0 0.146009 -0.718396 1.998604 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6253205 4.6246852 4.6239789 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 213.2084224056 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= 6.00D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "C:\G09W\Scratch\Gau-2172.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.963118 0.034491 0.241833 -0.112832 Ang= 31.22 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) = -214.181255915 A.U. after 7 cycles NFock= 7 Conv=0.41D-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 7 -0.000052375 0.000007971 0.000128820 2 6 -0.001435490 0.000015631 -0.000025859 3 1 0.000228437 0.000209913 -0.000385986 4 1 0.000200938 -0.000421036 0.000002124 5 1 0.000203784 0.000203457 0.000367974 6 6 0.000467896 0.000647092 -0.001114918 7 1 0.000174907 -0.000401040 0.000041659 8 1 -0.000430989 0.000016118 -0.000002022 9 1 0.000109719 0.000203921 0.000364280 10 6 0.000488491 0.000671311 0.001208306 11 1 0.000123365 0.000160068 -0.000420948 12 1 -0.000450129 0.000008125 -0.000055706 13 1 0.000116128 -0.000474481 -0.000084297 14 6 0.000454210 -0.001229790 -0.000029498 15 1 0.000131274 0.000110655 0.000360635 16 1 -0.000451796 0.000007355 -0.000009396 17 1 0.000121629 0.000264731 -0.000345169 ------------------------------------------------------------------- Cartesian Forces: Max 0.001435490 RMS 0.000449718 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000907421 RMS 0.000257568 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= -1.47D-04 DEPred=-1.51D-04 R= 9.75D-01 TightC=F SS= 1.41D+00 RLast= 4.43D-02 DXNew= 8.4853D-01 1.3301D-01 Trust test= 9.75D-01 RLast= 4.43D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00765 0.00766 0.00766 0.00768 0.05170 Eigenvalues --- 0.05171 0.05175 0.06157 0.06159 0.06160 Eigenvalues --- 0.06161 0.06162 0.06162 0.06163 0.06165 Eigenvalues --- 0.14147 0.14613 0.14685 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16202 0.33908 Eigenvalues --- 0.35740 0.35740 0.35747 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37236 0.40672 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-9.63876272D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.06732 -0.06732 Iteration 1 RMS(Cart)= 0.00142360 RMS(Int)= 0.00000205 Iteration 2 RMS(Cart)= 0.00000115 RMS(Int)= 0.00000168 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000168 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84928 0.00080 0.00036 0.00251 0.00287 2.85214 R2 2.84925 0.00091 0.00035 0.00282 0.00318 2.85243 R3 2.84944 0.00079 0.00037 0.00248 0.00285 2.85229 R4 2.84925 0.00088 0.00036 0.00275 0.00312 2.85236 R5 2.06146 -0.00049 0.00009 -0.00131 -0.00122 2.06024 R6 2.06142 -0.00046 0.00009 -0.00124 -0.00116 2.06027 R7 2.06144 -0.00046 0.00009 -0.00124 -0.00115 2.06029 R8 2.06140 -0.00044 0.00008 -0.00116 -0.00108 2.06033 R9 2.06137 -0.00043 0.00008 -0.00115 -0.00107 2.06030 R10 2.06142 -0.00043 0.00008 -0.00114 -0.00106 2.06036 R11 2.06150 -0.00046 0.00009 -0.00123 -0.00114 2.06036 R12 2.06144 -0.00045 0.00009 -0.00120 -0.00112 2.06033 R13 2.06155 -0.00048 0.00009 -0.00130 -0.00121 2.06034 R14 2.06132 -0.00039 0.00008 -0.00103 -0.00095 2.06037 R15 2.06143 -0.00045 0.00009 -0.00120 -0.00112 2.06031 R16 2.06140 -0.00045 0.00009 -0.00119 -0.00111 2.06030 A1 1.91050 -0.00001 -0.00001 -0.00009 -0.00010 1.91040 A2 1.91077 0.00002 0.00001 -0.00003 -0.00001 1.91075 A3 1.91066 -0.00003 -0.00001 -0.00017 -0.00018 1.91049 A4 1.91083 -0.00003 -0.00001 -0.00022 -0.00022 1.91061 A5 1.91032 0.00005 -0.00001 0.00058 0.00057 1.91090 A6 1.91071 -0.00001 0.00002 -0.00008 -0.00006 1.91065 A7 1.90146 -0.00009 -0.00057 -0.00053 -0.00111 1.90035 A8 1.90122 -0.00005 -0.00057 -0.00016 -0.00073 1.90048 A9 1.90108 -0.00006 -0.00060 -0.00029 -0.00089 1.90019 A10 1.91996 0.00007 0.00059 0.00037 0.00095 1.92091 A11 1.91989 0.00006 0.00055 0.00023 0.00078 1.92067 A12 1.91990 0.00006 0.00058 0.00037 0.00095 1.92085 A13 1.90122 -0.00004 -0.00061 -0.00024 -0.00085 1.90036 A14 1.90107 0.00002 -0.00059 0.00025 -0.00034 1.90073 A15 1.90111 -0.00003 -0.00058 -0.00002 -0.00060 1.90051 A16 1.92032 -0.00001 0.00060 -0.00030 0.00030 1.92062 A17 1.91984 0.00003 0.00058 0.00010 0.00067 1.92051 A18 1.91996 0.00002 0.00058 0.00020 0.00078 1.92074 A19 1.90132 -0.00009 -0.00056 -0.00043 -0.00099 1.90032 A20 1.90116 -0.00003 -0.00059 -0.00006 -0.00066 1.90050 A21 1.90185 -0.00013 -0.00056 -0.00084 -0.00140 1.90045 A22 1.91985 0.00007 0.00057 0.00055 0.00112 1.92097 A23 1.91964 0.00010 0.00056 0.00049 0.00104 1.92068 A24 1.91972 0.00007 0.00056 0.00026 0.00082 1.92054 A25 1.90037 0.00013 -0.00064 0.00107 0.00042 1.90079 A26 1.90142 -0.00002 -0.00056 0.00003 -0.00053 1.90088 A27 1.90164 -0.00012 -0.00054 -0.00086 -0.00140 1.90024 A28 1.92004 -0.00002 0.00058 0.00004 0.00062 1.92065 A29 1.92023 -0.00001 0.00057 -0.00025 0.00031 1.92054 A30 1.91983 0.00004 0.00057 -0.00002 0.00055 1.92037 D1 -3.14158 0.00002 0.00011 0.00002 0.00013 -3.14145 D2 -1.04703 0.00002 0.00014 0.00005 0.00019 -1.04684 D3 1.04722 0.00003 0.00014 0.00023 0.00038 1.04760 D4 -1.04694 -0.00001 0.00011 -0.00032 -0.00021 -1.04715 D5 1.04761 -0.00001 0.00014 -0.00029 -0.00016 1.04745 D6 -3.14132 0.00000 0.00014 -0.00011 0.00003 -3.14129 D7 1.04765 -0.00002 0.00013 -0.00053 -0.00040 1.04725 D8 -3.14099 -0.00002 0.00016 -0.00050 -0.00035 -3.14133 D9 -1.04673 -0.00001 0.00016 -0.00032 -0.00016 -1.04689 D10 1.04560 0.00002 -0.00005 0.00182 0.00177 1.04737 D11 3.14035 0.00000 -0.00005 0.00147 0.00142 -3.14142 D12 -1.04859 0.00002 -0.00004 0.00185 0.00181 -1.04677 D13 -1.04900 0.00002 -0.00006 0.00205 0.00198 -1.04702 D14 1.04575 0.00000 -0.00005 0.00169 0.00164 1.04739 D15 3.14000 0.00002 -0.00005 0.00208 0.00203 -3.14116 D16 3.13976 0.00002 -0.00007 0.00191 0.00184 -3.14158 D17 -1.04867 0.00000 -0.00007 0.00156 0.00150 -1.04718 D18 1.04558 0.00002 -0.00006 0.00195 0.00189 1.04746 D19 1.04627 0.00000 -0.00008 0.00118 0.00110 1.04737 D20 3.14056 0.00002 -0.00007 0.00155 0.00148 -3.14114 D21 -1.04817 0.00001 -0.00008 0.00134 0.00126 -1.04692 D22 3.14071 -0.00002 -0.00008 0.00091 0.00083 3.14154 D23 -1.04819 0.00000 -0.00008 0.00129 0.00121 -1.04697 D24 1.04626 -0.00001 -0.00009 0.00107 0.00099 1.04725 D25 -1.04829 0.00002 -0.00008 0.00145 0.00136 -1.04693 D26 1.04600 0.00004 -0.00008 0.00182 0.00174 1.04774 D27 3.14045 0.00003 -0.00009 0.00161 0.00152 -3.14122 D28 1.04710 -0.00003 0.00000 -0.00183 -0.00183 1.04526 D29 3.14120 0.00001 -0.00002 -0.00114 -0.00115 3.14005 D30 -1.04738 -0.00002 0.00001 -0.00165 -0.00163 -1.04901 D31 -1.04697 -0.00003 0.00002 -0.00197 -0.00196 -1.04893 D32 1.04714 0.00001 0.00000 -0.00128 -0.00127 1.04586 D33 -3.14144 -0.00002 0.00003 -0.00179 -0.00175 3.13999 D34 -3.14146 -0.00002 0.00002 -0.00202 -0.00200 3.13972 D35 -1.04736 0.00002 0.00001 -0.00132 -0.00131 -1.04867 D36 1.04725 -0.00001 0.00004 -0.00183 -0.00180 1.04545 Item Value Threshold Converged? Maximum Force 0.000907 0.000450 NO RMS Force 0.000258 0.000300 YES Maximum Displacement 0.004750 0.001800 NO RMS Displacement 0.001423 0.001200 NO Predicted change in Energy=-9.058864D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.728564 -0.703512 0.000040 2 6 0 -2.237854 -0.703508 -0.000326 3 1 0 -2.590896 -1.219393 0.892886 4 1 0 -2.590813 0.328023 -0.000506 5 1 0 -2.590307 -1.219451 -0.893769 6 6 0 -0.225443 0.008424 -1.232205 7 1 0 -0.594102 1.034433 -1.222168 8 1 0 0.864766 0.002988 -1.222900 9 1 0 -0.594319 -0.512436 -2.116160 10 6 0 -0.225570 0.007781 1.232620 11 1 0 -0.594289 -0.513878 2.116169 12 1 0 0.864653 0.002593 1.222973 13 1 0 -0.594385 1.033750 1.223260 14 6 0 -0.225639 -2.126668 -0.000078 15 1 0 -0.595604 -2.632041 -0.892536 16 1 0 0.864579 -2.116201 -0.001401 17 1 0 -0.593147 -2.630707 0.894101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509290 0.000000 3 H 2.128752 1.090231 0.000000 4 H 2.128858 1.090246 1.786797 0.000000 5 H 2.128656 1.090258 1.786655 1.786784 0.000000 6 C 1.509441 2.464583 3.408653 2.685926 2.686037 7 H 2.128927 2.686123 3.679725 2.445062 3.028642 8 H 2.129184 3.408822 4.232300 3.679799 3.679703 9 H 2.129046 2.685977 3.679738 3.027929 2.445011 10 C 1.509369 2.464827 2.686288 2.686546 3.408755 11 H 2.128848 2.686413 2.445529 3.029062 3.679898 12 H 2.128964 3.408898 3.680085 3.680088 4.232108 13 H 2.128932 2.686302 3.028508 2.445686 3.680005 14 C 1.509406 2.464629 2.686071 3.408747 2.685774 15 H 2.129224 2.685566 3.027292 3.679478 2.444228 16 H 2.129271 3.408928 3.680261 4.232489 3.679228 17 H 2.128793 2.686849 2.445978 3.680363 3.029319 6 7 8 9 10 6 C 0.000000 7 H 1.090277 0.000000 8 H 1.090262 1.786666 0.000000 9 H 1.090294 1.786624 1.786758 0.000000 10 C 2.464825 2.686227 2.686714 3.408948 0.000000 11 H 3.408879 3.679914 3.680404 4.232330 1.090294 12 H 2.686306 3.028427 2.445872 3.680171 1.090278 13 H 2.686396 2.445428 3.029074 3.680003 1.090286 14 C 2.465108 3.409081 2.686952 2.686908 2.464836 15 H 2.687834 3.681263 3.030710 2.447445 3.409087 16 H 2.686459 3.680288 2.446022 3.028639 2.687477 17 H 3.409017 4.232239 3.680156 3.680862 2.685391 11 12 13 14 15 11 H 0.000000 12 H 1.786912 0.000000 13 H 1.786740 1.786638 0.000000 14 C 2.686168 2.686697 3.408926 0.000000 15 H 3.679528 3.680900 4.232567 1.090302 0.000000 16 H 3.029826 2.447117 3.681109 1.090269 1.786714 17 H 2.444262 3.027805 3.679211 1.090263 1.786639 16 17 16 H 0.000000 17 H 1.786507 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 7 0 -0.000022 -0.000054 -0.000037 2 6 0 0.023461 0.784879 1.288871 3 1 0 -0.826241 0.482738 1.901504 4 1 0 0.955996 0.574767 1.813150 5 1 0 -0.043104 1.847834 1.055723 6 6 0 1.172166 0.408321 -0.858884 7 1 0 2.095502 0.200670 -0.317555 8 1 0 1.146358 -0.163497 -1.786801 9 1 0 1.097277 1.474439 -1.074579 10 6 0 0.091108 -1.475011 0.307192 11 1 0 -0.759305 -1.759414 0.927397 12 1 0 0.073831 -2.032448 -0.629649 13 1 0 1.022914 -1.667743 0.839469 14 6 0 -1.286683 0.281809 -0.737169 15 1 0 -1.343910 1.349081 -0.952610 16 1 0 -1.293540 -0.287961 -1.666686 17 1 0 -2.125940 -0.018072 -0.109163 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6182054 4.6177103 4.6168823 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 213.0899156653 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: "C:\G09W\Scratch\Gau-2172.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.596656 -0.326177 0.514049 0.522842 Ang=-106.74 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) = -214.181260229 A.U. after 7 cycles NFock= 7 Conv=0.38D-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 7 0.000067150 -0.000031520 -0.000090579 2 6 0.000026483 -0.000034101 0.000021722 3 1 -0.000038391 0.000018485 -0.000056415 4 1 -0.000037839 -0.000039021 0.000004091 5 1 -0.000061408 0.000038406 0.000043714 6 6 0.000017192 0.000042629 -0.000080961 7 1 0.000057998 -0.000051369 -0.000012523 8 1 -0.000068682 -0.000009636 0.000018174 9 1 0.000023391 0.000032549 0.000081054 10 6 0.000031128 0.000081858 0.000123376 11 1 0.000055560 0.000064145 -0.000061493 12 1 -0.000086201 -0.000061916 -0.000023718 13 1 0.000030791 -0.000082019 0.000003693 14 6 0.000062746 -0.000153638 0.000027432 15 1 0.000017031 0.000096655 0.000054594 16 1 -0.000086486 0.000072065 0.000000882 17 1 -0.000010462 0.000016428 -0.000053043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000153638 RMS 0.000057646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000111152 RMS 0.000043549 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= -4.31D-06 DEPred=-9.06D-06 R= 4.76D-01 Trust test= 4.76D-01 RLast= 1.17D-02 DXMaxT set to 5.05D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00760 0.00766 0.00766 0.00786 0.05162 Eigenvalues --- 0.05172 0.05198 0.06160 0.06167 0.06168 Eigenvalues --- 0.06169 0.06169 0.06170 0.06171 0.06214 Eigenvalues --- 0.13590 0.14619 0.14665 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16144 0.17045 0.32838 Eigenvalues --- 0.35739 0.35740 0.36137 0.37210 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37332 0.37879 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-3.64976655D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.04360 -0.04303 -0.00057 Iteration 1 RMS(Cart)= 0.00083470 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85214 0.00011 0.00013 0.00037 0.00050 2.85264 R2 2.85243 0.00001 0.00014 0.00008 0.00022 2.85266 R3 2.85229 0.00005 0.00013 0.00018 0.00031 2.85260 R4 2.85236 -0.00004 0.00014 -0.00005 0.00008 2.85245 R5 2.06024 -0.00004 -0.00005 -0.00011 -0.00016 2.06007 R6 2.06027 -0.00003 -0.00005 -0.00008 -0.00013 2.06014 R7 2.06029 -0.00003 -0.00005 -0.00008 -0.00013 2.06015 R8 2.06033 -0.00007 -0.00005 -0.00019 -0.00023 2.06009 R9 2.06030 -0.00007 -0.00005 -0.00019 -0.00024 2.06006 R10 2.06036 -0.00009 -0.00005 -0.00024 -0.00029 2.06007 R11 2.06036 -0.00010 -0.00005 -0.00028 -0.00033 2.06003 R12 2.06033 -0.00009 -0.00005 -0.00024 -0.00029 2.06004 R13 2.06034 -0.00008 -0.00005 -0.00023 -0.00028 2.06006 R14 2.06037 -0.00010 -0.00004 -0.00027 -0.00031 2.06006 R15 2.06031 -0.00008 -0.00005 -0.00022 -0.00027 2.06004 R16 2.06030 -0.00005 -0.00005 -0.00013 -0.00018 2.06012 A1 1.91040 0.00002 0.00000 0.00038 0.00037 1.91078 A2 1.91075 0.00001 0.00000 0.00026 0.00026 1.91101 A3 1.91049 0.00000 -0.00001 0.00011 0.00010 1.91059 A4 1.91061 -0.00001 -0.00001 -0.00021 -0.00022 1.91039 A5 1.91090 -0.00001 0.00002 -0.00027 -0.00025 1.91065 A6 1.91065 -0.00001 0.00000 -0.00027 -0.00027 1.91038 A7 1.90035 0.00005 -0.00005 0.00030 0.00025 1.90060 A8 1.90048 0.00005 -0.00004 0.00030 0.00027 1.90075 A9 1.90019 0.00009 -0.00004 0.00053 0.00049 1.90068 A10 1.92091 -0.00005 0.00005 -0.00030 -0.00025 1.92066 A11 1.92067 -0.00007 0.00004 -0.00042 -0.00038 1.92029 A12 1.92085 -0.00007 0.00005 -0.00039 -0.00035 1.92051 A13 1.90036 0.00005 -0.00004 0.00036 0.00032 1.90068 A14 1.90073 -0.00004 -0.00002 -0.00032 -0.00034 1.90039 A15 1.90051 -0.00002 -0.00003 -0.00017 -0.00021 1.90030 A16 1.92062 -0.00001 0.00002 -0.00007 -0.00006 1.92056 A17 1.92051 0.00000 0.00003 0.00015 0.00018 1.92069 A18 1.92074 0.00002 0.00004 0.00006 0.00010 1.92085 A19 1.90032 0.00006 -0.00005 0.00036 0.00031 1.90064 A20 1.90050 -0.00009 -0.00003 -0.00066 -0.00069 1.89981 A21 1.90045 0.00001 -0.00007 0.00009 0.00002 1.90047 A22 1.92097 0.00000 0.00005 -0.00013 -0.00007 1.92090 A23 1.92068 -0.00002 0.00005 0.00006 0.00011 1.92079 A24 1.92054 0.00004 0.00004 0.00027 0.00031 1.92085 A25 1.90079 -0.00007 0.00001 -0.00050 -0.00048 1.90030 A26 1.90088 -0.00010 -0.00003 -0.00074 -0.00077 1.90012 A27 1.90024 0.00003 -0.00007 0.00024 0.00017 1.90041 A28 1.92065 0.00006 0.00003 0.00028 0.00031 1.92097 A29 1.92054 0.00003 0.00002 0.00028 0.00030 1.92084 A30 1.92037 0.00005 0.00003 0.00042 0.00045 1.92083 D1 -3.14145 -0.00001 0.00001 -0.00074 -0.00073 3.14100 D2 -1.04684 -0.00001 0.00001 -0.00075 -0.00074 -1.04758 D3 1.04760 -0.00001 0.00002 -0.00073 -0.00071 1.04689 D4 -1.04715 0.00000 -0.00001 -0.00061 -0.00061 -1.04777 D5 1.04745 0.00000 -0.00001 -0.00061 -0.00062 1.04683 D6 -3.14129 0.00000 0.00000 -0.00059 -0.00059 3.14130 D7 1.04725 -0.00001 -0.00002 -0.00071 -0.00072 1.04652 D8 -3.14133 -0.00001 -0.00001 -0.00071 -0.00073 3.14113 D9 -1.04689 0.00000 -0.00001 -0.00069 -0.00070 -1.04759 D10 1.04737 0.00002 0.00008 0.00069 0.00077 1.04813 D11 -3.14142 0.00001 0.00006 0.00062 0.00068 -3.14073 D12 -1.04677 0.00000 0.00008 0.00040 0.00048 -1.04629 D13 -1.04702 -0.00001 0.00009 0.00027 0.00035 -1.04666 D14 1.04739 -0.00001 0.00007 0.00020 0.00027 1.04765 D15 -3.14116 -0.00002 0.00009 -0.00002 0.00007 -3.14109 D16 -3.14158 0.00002 0.00008 0.00089 0.00097 -3.14061 D17 -1.04718 0.00002 0.00006 0.00082 0.00088 -1.04629 D18 1.04746 0.00001 0.00008 0.00060 0.00068 1.04815 D19 1.04737 0.00000 0.00005 -0.00072 -0.00067 1.04670 D20 -3.14114 -0.00002 0.00006 -0.00105 -0.00098 3.14106 D21 -1.04692 -0.00002 0.00005 -0.00106 -0.00101 -1.04792 D22 3.14154 0.00003 0.00004 -0.00023 -0.00019 3.14135 D23 -1.04697 0.00001 0.00005 -0.00055 -0.00050 -1.04747 D24 1.04725 0.00001 0.00004 -0.00057 -0.00052 1.04673 D25 -1.04693 0.00000 0.00006 -0.00085 -0.00079 -1.04772 D26 1.04774 -0.00002 0.00008 -0.00118 -0.00110 1.04664 D27 -3.14122 -0.00002 0.00007 -0.00119 -0.00112 3.14084 D28 1.04526 0.00002 -0.00008 0.00155 0.00147 1.04673 D29 3.14005 0.00000 -0.00005 0.00115 0.00110 3.14116 D30 -1.04901 0.00001 -0.00007 0.00137 0.00130 -1.04771 D31 -1.04893 0.00000 -0.00009 0.00119 0.00110 -1.04782 D32 1.04586 -0.00002 -0.00006 0.00079 0.00074 1.04660 D33 3.13999 -0.00001 -0.00008 0.00100 0.00093 3.14092 D34 3.13972 0.00004 -0.00009 0.00177 0.00169 3.14141 D35 -1.04867 0.00001 -0.00006 0.00138 0.00132 -1.04735 D36 1.04545 0.00002 -0.00008 0.00159 0.00151 1.04697 Item Value Threshold Converged? Maximum Force 0.000111 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.002468 0.001800 NO RMS Displacement 0.000835 0.001200 YES Predicted change in Energy=-5.264405D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.728794 -0.703494 0.000035 2 6 0 -2.238347 -0.703777 -0.000187 3 1 0 -2.591433 -1.220185 0.892600 4 1 0 -2.591757 0.327529 0.000294 5 1 0 -2.591267 -1.219151 -0.893688 6 6 0 -0.225356 0.008341 -1.232285 7 1 0 -0.593173 1.034524 -1.222369 8 1 0 0.864721 0.002115 -1.222760 9 1 0 -0.594487 -0.512423 -2.116003 10 6 0 -0.225393 0.007919 1.232578 11 1 0 -0.594145 -0.513045 2.116311 12 1 0 0.864666 0.001544 1.222438 13 1 0 -0.593364 1.034029 1.222829 14 6 0 -0.225440 -2.126545 0.000039 15 1 0 -0.594298 -2.631177 -0.893096 16 1 0 0.864623 -2.114924 -0.000251 17 1 0 -0.593691 -2.631082 0.893517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509552 0.000000 3 H 2.129099 1.090144 0.000000 4 H 2.129234 1.090180 1.786513 0.000000 5 H 2.129189 1.090187 1.786288 1.786455 0.000000 6 C 1.509560 2.465220 3.409213 2.687189 2.686804 7 H 2.129171 2.687381 3.681012 2.447261 3.029763 8 H 2.128944 3.409105 4.232466 3.680896 3.680167 9 H 2.128888 2.686181 3.679730 3.028749 2.445536 10 C 1.509531 2.465402 2.687373 2.687072 3.409409 11 H 2.129090 2.686883 2.446768 3.028951 3.680648 12 H 2.128489 3.408956 3.680494 3.680593 4.232205 13 H 2.128979 2.687324 3.030316 2.446899 3.680772 14 C 1.509451 2.464967 2.686276 3.409096 2.686866 15 H 2.128787 2.686085 3.027896 3.679936 2.445751 16 H 2.128641 3.408776 3.679954 4.232273 3.680191 17 H 2.128887 2.686653 2.445732 3.680149 3.029515 6 7 8 9 10 6 C 0.000000 7 H 1.090155 0.000000 8 H 1.090137 1.786427 0.000000 9 H 1.090142 1.786513 1.786595 0.000000 10 C 2.464863 2.686251 2.686459 3.408809 0.000000 11 H 3.408950 3.679912 3.680091 4.232314 1.090122 12 H 2.685863 3.028106 2.445198 3.679467 1.090125 13 H 2.686084 2.445198 3.028492 3.679581 1.090137 14 C 2.465028 3.409086 2.686053 2.686860 2.464770 15 H 2.686675 3.680459 3.028472 2.446348 3.408725 16 H 2.685929 3.679370 2.444664 3.028764 2.685976 17 H 3.408997 4.232451 3.679581 3.680479 2.686063 11 12 13 14 15 11 H 0.000000 12 H 1.786601 0.000000 13 H 1.786546 1.786582 0.000000 14 C 2.686621 2.685397 3.408785 0.000000 15 H 3.680083 3.679032 4.232124 1.090137 0.000000 16 H 3.028837 2.444260 3.679342 1.090125 1.786655 17 H 2.445671 3.027493 3.679876 1.090169 1.786613 16 17 16 H 0.000000 17 H 1.786594 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 7 0 -0.000117 0.000023 0.000066 2 6 0 -1.407250 0.227315 0.497120 3 1 0 -1.817070 -0.721751 0.843149 4 1 0 -1.380416 0.944233 1.317974 5 1 0 -2.011907 0.618860 -0.321165 6 6 0 0.580206 1.306984 -0.483514 7 1 0 0.592875 2.015694 0.344741 8 1 0 1.595127 1.131685 -0.840730 9 1 0 -0.040352 1.690159 -1.293758 10 6 0 0.849583 -0.542281 1.123721 11 1 0 0.422597 -1.485130 1.465896 12 1 0 1.862286 -0.702921 0.753585 13 1 0 0.859933 0.181157 1.939153 14 6 0 -0.022438 -0.992083 -1.137329 15 1 0 -0.638200 -0.591496 -1.942789 16 1 0 0.997560 -1.148524 -1.488756 17 1 0 -0.442217 -1.931741 -0.777749 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6178511 4.6169566 4.6162131 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 213.0823216000 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: "C:\G09W\Scratch\Gau-2172.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.773173 0.161850 0.324131 -0.520526 Ang= 78.72 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) = -214.181270090 A.U. after 7 cycles NFock= 7 Conv=0.23D-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 7 -0.000047329 0.000009687 -0.000114235 2 6 0.000017519 0.000029660 0.000015835 3 1 0.000012380 0.000010342 0.000052524 4 1 0.000032099 0.000003992 -0.000020705 5 1 0.000039392 0.000028807 -0.000021180 6 6 0.000003284 -0.000027897 0.000038755 7 1 -0.000042245 -0.000024725 0.000028999 8 1 -0.000004252 -0.000044555 -0.000003307 9 1 0.000010157 0.000001962 -0.000002770 10 6 -0.000074170 -0.000019000 -0.000089516 11 1 0.000021113 -0.000028297 0.000037725 12 1 0.000026999 0.000049704 0.000048474 13 1 -0.000015712 0.000023530 0.000025169 14 6 -0.000078103 0.000121731 0.000030572 15 1 0.000028502 -0.000026110 0.000016279 16 1 0.000041781 -0.000057030 -0.000030721 17 1 0.000028586 -0.000051802 -0.000011899 ------------------------------------------------------------------- Cartesian Forces: Max 0.000121731 RMS 0.000041663 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000106273 RMS 0.000035214 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= -9.86D-06 DEPred=-5.26D-07 R= 1.87D+01 TightC=F SS= 1.41D+00 RLast= 5.74D-03 DXNew= 8.4853D-01 1.7232D-02 Trust test= 1.87D+01 RLast= 5.74D-03 DXMaxT set to 5.05D-01 ITU= 1 0 1 1 0 Eigenvalues --- 0.00715 0.00766 0.00769 0.00924 0.05039 Eigenvalues --- 0.05173 0.05398 0.05958 0.06166 0.06169 Eigenvalues --- 0.06170 0.06170 0.06171 0.06173 0.06358 Eigenvalues --- 0.13168 0.14617 0.14842 0.15595 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16093 0.22785 0.32125 Eigenvalues --- 0.35740 0.35909 0.36658 0.36875 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37234 0.38083 0.40951 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.99210545D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.61549 0.40993 -0.03108 0.00567 Iteration 1 RMS(Cart)= 0.00049538 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85264 -0.00010 -0.00015 0.00003 -0.00012 2.85252 R2 2.85266 -0.00011 -0.00004 -0.00014 -0.00018 2.85248 R3 2.85260 0.00002 -0.00008 0.00012 0.00004 2.85264 R4 2.85245 0.00002 0.00002 -0.00001 0.00000 2.85245 R5 2.06007 0.00003 0.00002 0.00001 0.00003 2.06011 R6 2.06014 -0.00001 0.00001 -0.00004 -0.00003 2.06011 R7 2.06015 -0.00001 0.00001 -0.00005 -0.00003 2.06012 R8 2.06009 -0.00001 0.00005 -0.00010 -0.00005 2.06004 R9 2.06006 0.00000 0.00006 -0.00010 -0.00005 2.06001 R10 2.06007 0.00000 0.00008 -0.00013 -0.00005 2.06002 R11 2.06003 0.00004 0.00009 -0.00008 0.00001 2.06004 R12 2.06004 0.00003 0.00008 -0.00008 -0.00001 2.06003 R13 2.06006 0.00003 0.00007 -0.00007 0.00000 2.06006 R14 2.06006 -0.00001 0.00009 -0.00016 -0.00007 2.05999 R15 2.06004 0.00004 0.00007 -0.00005 0.00002 2.06006 R16 2.06012 0.00000 0.00003 -0.00005 -0.00002 2.06010 A1 1.91078 -0.00001 -0.00015 0.00010 -0.00004 1.91073 A2 1.91101 -0.00006 -0.00010 -0.00019 -0.00030 1.91072 A3 1.91059 0.00005 -0.00004 0.00029 0.00025 1.91084 A4 1.91039 0.00004 0.00008 0.00001 0.00009 1.91048 A5 1.91065 -0.00004 0.00011 -0.00022 -0.00011 1.91054 A6 1.91038 0.00002 0.00010 0.00001 0.00011 1.91049 A7 1.90060 -0.00001 -0.00008 0.00014 0.00006 1.90066 A8 1.90075 -0.00004 -0.00007 -0.00008 -0.00015 1.90060 A9 1.90068 -0.00004 -0.00016 0.00011 -0.00005 1.90063 A10 1.92066 0.00002 0.00007 -0.00006 0.00001 1.92067 A11 1.92029 0.00005 0.00012 0.00011 0.00023 1.92051 A12 1.92051 0.00002 0.00011 -0.00022 -0.00011 1.92040 A13 1.90068 -0.00007 -0.00009 -0.00008 -0.00017 1.90051 A14 1.90039 -0.00002 0.00017 -0.00026 -0.00009 1.90030 A15 1.90030 0.00002 0.00011 -0.00008 0.00003 1.90033 A16 1.92056 0.00005 -0.00002 0.00026 0.00024 1.92080 A17 1.92069 0.00002 -0.00010 0.00014 0.00004 1.92073 A18 1.92085 -0.00001 -0.00007 0.00002 -0.00005 1.92080 A19 1.90064 0.00000 -0.00010 0.00014 0.00005 1.90068 A20 1.89981 0.00009 0.00030 -0.00004 0.00026 1.90007 A21 1.90047 0.00001 0.00000 0.00007 0.00008 1.90055 A22 1.92090 -0.00005 0.00001 -0.00022 -0.00021 1.92069 A23 1.92079 -0.00001 -0.00006 -0.00001 -0.00008 1.92072 A24 1.92085 -0.00004 -0.00014 0.00005 -0.00009 1.92076 A25 1.90030 0.00003 0.00025 -0.00027 -0.00002 1.90029 A26 1.90012 0.00006 0.00033 -0.00022 0.00011 1.90022 A27 1.90041 0.00008 -0.00006 0.00043 0.00038 1.90078 A28 1.92097 -0.00006 -0.00015 -0.00011 -0.00027 1.92070 A29 1.92084 -0.00005 -0.00015 0.00002 -0.00013 1.92071 A30 1.92083 -0.00005 -0.00021 0.00015 -0.00006 1.92077 D1 3.14100 0.00001 0.00028 0.00004 0.00032 3.14132 D2 -1.04758 0.00000 0.00028 0.00001 0.00028 -1.04730 D3 1.04689 -0.00002 0.00027 -0.00024 0.00003 1.04692 D4 -1.04777 0.00001 0.00022 0.00000 0.00022 -1.04755 D5 1.04683 0.00001 0.00022 -0.00004 0.00018 1.04702 D6 3.14130 -0.00002 0.00022 -0.00028 -0.00007 3.14124 D7 1.04652 0.00003 0.00026 0.00007 0.00032 1.04685 D8 3.14113 0.00002 0.00026 0.00003 0.00029 3.14142 D9 -1.04759 0.00000 0.00025 -0.00021 0.00004 -1.04755 D10 1.04813 -0.00004 -0.00025 0.00021 -0.00004 1.04809 D11 -3.14073 -0.00002 -0.00022 0.00032 0.00009 -3.14064 D12 -1.04629 -0.00003 -0.00014 0.00013 0.00000 -1.04630 D13 -1.04666 0.00002 -0.00008 0.00038 0.00030 -1.04637 D14 1.04765 0.00003 -0.00006 0.00049 0.00043 1.04808 D15 -3.14109 0.00003 0.00003 0.00030 0.00033 -3.14076 D16 -3.14061 0.00000 -0.00032 0.00049 0.00017 -3.14044 D17 -1.04629 0.00001 -0.00030 0.00060 0.00031 -1.04599 D18 1.04815 0.00001 -0.00021 0.00042 0.00021 1.04836 D19 1.04670 0.00003 0.00029 0.00092 0.00121 1.04791 D20 3.14106 0.00003 0.00042 0.00072 0.00114 -3.14099 D21 -1.04792 0.00004 0.00043 0.00080 0.00123 -1.04670 D22 3.14135 0.00001 0.00010 0.00093 0.00103 -3.14081 D23 -1.04747 0.00001 0.00023 0.00073 0.00096 -1.04652 D24 1.04673 0.00002 0.00023 0.00081 0.00105 1.04777 D25 -1.04772 0.00000 0.00035 0.00067 0.00101 -1.04670 D26 1.04664 0.00000 0.00047 0.00047 0.00094 1.04758 D27 3.14084 0.00001 0.00048 0.00056 0.00103 -3.14131 D28 1.04673 0.00001 -0.00061 0.00059 -0.00002 1.04671 D29 3.14116 -0.00001 -0.00045 0.00016 -0.00029 3.14086 D30 -1.04771 0.00001 -0.00054 0.00046 -0.00008 -1.04779 D31 -1.04782 0.00001 -0.00047 0.00042 -0.00006 -1.04788 D32 1.04660 -0.00001 -0.00032 -0.00001 -0.00033 1.04627 D33 3.14092 0.00001 -0.00040 0.00029 -0.00011 3.14081 D34 3.14141 -0.00002 -0.00070 0.00054 -0.00016 3.14125 D35 -1.04735 -0.00004 -0.00054 0.00011 -0.00044 -1.04779 D36 1.04697 -0.00002 -0.00063 0.00041 -0.00022 1.04675 Item Value Threshold Converged? Maximum Force 0.000106 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.002173 0.001800 NO RMS Displacement 0.000495 0.001200 YES Predicted change in Energy=-2.393687D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.728789 -0.703568 -0.000002 2 6 0 -2.238278 -0.703528 -0.000186 3 1 0 -2.591523 -1.219562 0.892773 4 1 0 -2.591306 0.327893 -0.000001 5 1 0 -2.591274 -1.218867 -0.893654 6 6 0 -0.225323 0.008111 -1.232284 7 1 0 -0.593052 1.034295 -1.222216 8 1 0 0.864729 0.001541 -1.222790 9 1 0 -0.594583 -0.512560 -2.115969 10 6 0 -0.225618 0.007959 1.232596 11 1 0 -0.593569 -0.513569 2.116335 12 1 0 0.864443 0.002668 1.222366 13 1 0 -0.594514 1.033740 1.223353 14 6 0 -0.225381 -2.126603 -0.000004 15 1 0 -0.594258 -2.631227 -0.893091 16 1 0 0.864693 -2.115057 -0.000625 17 1 0 -0.593330 -2.631467 0.893400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509489 0.000000 3 H 2.129102 1.090161 0.000000 4 H 2.129057 1.090164 1.786523 0.000000 5 H 2.129084 1.090169 1.786428 1.786361 0.000000 6 C 1.509465 2.465052 3.409099 2.686757 2.686609 7 H 2.128944 2.687034 3.680617 2.446596 3.029452 8 H 2.128776 3.408890 4.232302 3.680475 3.679902 9 H 2.128806 2.686027 3.679695 3.028298 2.445342 10 C 1.509553 2.465109 2.686968 2.686658 3.409160 11 H 2.129146 2.687156 2.446906 3.029503 3.680802 12 H 2.128695 3.408845 3.680514 3.679967 4.232218 13 H 2.129053 2.686467 3.028977 2.445812 3.680083 14 C 1.509453 2.465136 2.686709 3.409128 2.687014 15 H 2.128750 2.686281 3.028395 3.679974 2.445983 16 H 2.128729 3.408936 3.680422 4.232250 3.680268 17 H 2.129156 2.687247 2.446681 3.680745 3.029980 6 7 8 9 10 6 C 0.000000 7 H 1.090129 0.000000 8 H 1.090113 1.786535 0.000000 9 H 1.090115 1.786493 1.786522 0.000000 10 C 2.464880 2.685978 2.686600 3.408807 0.000000 11 H 3.408959 3.679919 3.679908 4.232304 1.090126 12 H 2.685689 3.027297 2.445156 3.679497 1.090122 13 H 2.686702 2.445569 3.029593 3.679961 1.090135 14 C 2.464856 3.408850 2.685617 2.686773 2.464886 15 H 2.686497 3.680268 3.028004 2.446258 3.408775 16 H 2.685696 3.679093 2.444110 3.028558 2.686412 17 H 3.409007 4.232450 3.679255 3.680498 2.686417 11 12 13 14 15 11 H 0.000000 12 H 1.786472 0.000000 13 H 1.786500 1.786523 0.000000 14 C 2.686324 2.686206 3.408905 0.000000 15 H 3.679826 3.679725 4.232176 1.090100 0.000000 16 H 3.028665 2.445499 3.679990 1.090136 1.786468 17 H 2.445621 3.028529 3.680028 1.090158 1.786491 16 17 16 H 0.000000 17 H 1.786559 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 7 0 -0.000118 0.000042 -0.000038 2 6 0 -1.493712 -0.006020 -0.218432 3 1 0 -1.697910 -0.274153 -1.255186 4 1 0 -1.945667 -0.736789 0.452517 5 1 0 -1.885700 0.988753 -0.005735 6 6 0 0.297538 0.370448 1.432681 7 1 0 -0.167401 -0.363668 2.090926 8 1 0 1.377747 0.372829 1.579267 9 1 0 -0.108981 1.362004 1.632451 10 6 0 0.556614 -1.372658 -0.290715 11 1 0 0.337443 -1.630446 -1.326998 12 1 0 1.634631 -1.357231 -0.129443 13 1 0 0.088530 -2.092836 0.380579 14 6 0 0.639630 1.008160 -0.923547 15 1 0 0.230903 1.995022 -0.705913 16 1 0 1.716995 1.004887 -0.757202 17 1 0 0.419819 0.731754 -1.954918 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6176265 4.6169592 4.6168825 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 213.0855481360 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: "C:\G09W\Scratch\Gau-2172.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.697939 -0.680125 0.224112 0.009212 Ang= -91.48 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) = -214.181278827 A.U. after 6 cycles NFock= 6 Conv=0.71D-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 7 -0.000027604 0.000033925 0.000002610 2 6 -0.000064218 -0.000053146 -0.000002438 3 1 0.000066102 0.000046277 0.000044165 4 1 0.000019231 0.000004844 0.000001647 5 1 0.000083640 0.000007973 -0.000043145 6 6 -0.000041322 -0.000031880 0.000025428 7 1 -0.000002807 0.000028873 0.000015230 8 1 0.000030458 0.000014900 0.000010235 9 1 -0.000029722 -0.000009162 -0.000015657 10 6 -0.000002570 -0.000062000 -0.000095948 11 1 -0.000056306 -0.000007414 0.000053517 12 1 0.000058975 0.000011940 0.000031458 13 1 -0.000008626 0.000027135 -0.000012043 14 6 -0.000042697 0.000050058 -0.000011304 15 1 0.000016769 -0.000022665 -0.000024329 16 1 0.000021381 -0.000032429 0.000001359 17 1 -0.000020684 -0.000007229 0.000019219 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095948 RMS 0.000036104 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000106667 RMS 0.000030668 Search for a local minimum. Step number 6 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -8.74D-06 DEPred=-2.39D-07 R= 3.65D+01 TightC=F SS= 1.41D+00 RLast= 3.56D-03 DXNew= 8.4853D-01 1.0669D-02 Trust test= 3.65D+01 RLast= 3.56D-03 DXMaxT set to 5.05D-01 ITU= 1 1 0 1 1 0 Eigenvalues --- 0.00617 0.00767 0.00788 0.01309 0.05072 Eigenvalues --- 0.05228 0.05379 0.05550 0.06168 0.06168 Eigenvalues --- 0.06169 0.06170 0.06171 0.06220 0.06794 Eigenvalues --- 0.13154 0.14613 0.14979 0.15276 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16116 0.18318 0.24205 0.34537 Eigenvalues --- 0.35577 0.35800 0.36318 0.36841 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37233 0.37462 0.38179 0.46137 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.38966156D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.49968 0.16584 0.34730 -0.01341 0.00060 Iteration 1 RMS(Cart)= 0.00035722 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85252 -0.00010 -0.00007 -0.00006 -0.00014 2.85238 R2 2.85248 -0.00004 0.00005 -0.00015 -0.00010 2.85238 R3 2.85264 -0.00004 -0.00009 0.00009 0.00000 2.85264 R4 2.85245 0.00000 0.00001 0.00001 0.00002 2.85247 R5 2.06011 0.00000 0.00002 -0.00004 -0.00001 2.06009 R6 2.06011 0.00000 0.00004 -0.00007 -0.00003 2.06008 R7 2.06012 0.00000 0.00005 -0.00007 -0.00002 2.06010 R8 2.06004 0.00003 0.00009 -0.00009 0.00000 2.06004 R9 2.06001 0.00003 0.00009 -0.00009 0.00000 2.06001 R10 2.06002 0.00003 0.00011 -0.00012 -0.00001 2.06001 R11 2.06004 0.00006 0.00009 -0.00004 0.00005 2.06009 R12 2.06003 0.00006 0.00008 -0.00004 0.00005 2.06008 R13 2.06006 0.00003 0.00008 -0.00007 0.00001 2.06006 R14 2.05999 0.00002 0.00013 -0.00015 -0.00003 2.05997 R15 2.06006 0.00002 0.00007 -0.00006 0.00001 2.06007 R16 2.06010 0.00003 0.00005 -0.00005 0.00001 2.06011 A1 1.91073 -0.00001 -0.00010 0.00003 -0.00007 1.91066 A2 1.91072 0.00000 0.00006 -0.00019 -0.00013 1.91059 A3 1.91084 -0.00002 -0.00016 0.00012 -0.00005 1.91079 A4 1.91048 0.00000 0.00003 0.00004 0.00006 1.91054 A5 1.91054 0.00002 0.00014 -0.00006 0.00009 1.91063 A6 1.91049 0.00001 0.00003 0.00006 0.00010 1.91059 A7 1.90066 -0.00008 -0.00012 -0.00006 -0.00018 1.90048 A8 1.90060 0.00000 -0.00002 -0.00003 -0.00005 1.90055 A9 1.90063 -0.00011 -0.00014 -0.00012 -0.00026 1.90037 A10 1.92067 0.00003 0.00008 -0.00009 0.00000 1.92067 A11 1.92051 0.00011 0.00002 0.00041 0.00043 1.92095 A12 1.92040 0.00005 0.00018 -0.00012 0.00005 1.92045 A13 1.90051 -0.00002 -0.00003 -0.00008 -0.00010 1.90041 A14 1.90030 0.00001 0.00016 -0.00018 -0.00001 1.90028 A15 1.90033 -0.00001 0.00005 -0.00008 -0.00003 1.90031 A16 1.92080 0.00000 -0.00010 0.00012 0.00002 1.92082 A17 1.92073 0.00001 -0.00008 0.00010 0.00002 1.92075 A18 1.92080 0.00002 0.00000 0.00010 0.00009 1.92089 A19 1.90068 0.00000 -0.00014 0.00019 0.00005 1.90074 A20 1.90007 0.00006 0.00010 0.00015 0.00025 1.90032 A21 1.90055 -0.00003 -0.00006 -0.00003 -0.00009 1.90046 A22 1.92069 -0.00001 0.00014 -0.00018 -0.00004 1.92065 A23 1.92072 0.00000 0.00001 -0.00013 -0.00012 1.92060 A24 1.92076 -0.00001 -0.00005 0.00000 -0.00005 1.92071 A25 1.90029 0.00002 0.00018 -0.00015 0.00003 1.90032 A26 1.90022 0.00004 0.00020 -0.00010 0.00011 1.90033 A27 1.90078 -0.00002 -0.00026 0.00035 0.00009 1.90087 A28 1.92070 -0.00003 0.00003 -0.00020 -0.00017 1.92053 A29 1.92071 0.00000 -0.00003 -0.00001 -0.00004 1.92067 A30 1.92077 -0.00001 -0.00012 0.00011 -0.00001 1.92076 D1 3.14132 0.00002 0.00009 0.00053 0.00062 -3.14125 D2 -1.04730 0.00001 0.00011 0.00037 0.00048 -1.04682 D3 1.04692 0.00000 0.00022 0.00013 0.00036 1.04728 D4 -1.04755 0.00002 0.00009 0.00048 0.00057 -1.04698 D5 1.04702 0.00000 0.00011 0.00032 0.00043 1.04745 D6 3.14124 0.00000 0.00023 0.00008 0.00031 3.14155 D7 1.04685 0.00001 0.00007 0.00051 0.00058 1.04743 D8 3.14142 0.00000 0.00009 0.00035 0.00044 -3.14133 D9 -1.04755 0.00000 0.00021 0.00011 0.00032 -1.04722 D10 1.04809 0.00001 -0.00021 0.00052 0.00031 1.04840 D11 -3.14064 0.00000 -0.00026 0.00052 0.00026 -3.14038 D12 -1.04630 0.00002 -0.00014 0.00049 0.00035 -1.04594 D13 -1.04637 0.00001 -0.00024 0.00071 0.00047 -1.04590 D14 1.04808 0.00000 -0.00028 0.00071 0.00043 1.04851 D15 -3.14076 0.00002 -0.00016 0.00068 0.00052 -3.14024 D16 -3.14044 -0.00001 -0.00039 0.00065 0.00026 -3.14018 D17 -1.04599 -0.00002 -0.00043 0.00065 0.00022 -1.04577 D18 1.04836 0.00000 -0.00031 0.00062 0.00031 1.04866 D19 1.04791 -0.00003 -0.00037 -0.00014 -0.00051 1.04740 D20 -3.14099 -0.00001 -0.00022 -0.00015 -0.00037 -3.14136 D21 -1.04670 -0.00001 -0.00026 -0.00008 -0.00034 -1.04703 D22 -3.14081 -0.00004 -0.00044 -0.00019 -0.00063 -3.14144 D23 -1.04652 -0.00002 -0.00030 -0.00020 -0.00050 -1.04702 D24 1.04777 -0.00002 -0.00034 -0.00013 -0.00046 1.04731 D25 -1.04670 -0.00001 -0.00023 -0.00021 -0.00043 -1.04714 D26 1.04758 0.00001 -0.00008 -0.00022 -0.00030 1.04729 D27 -3.14131 0.00002 -0.00012 -0.00014 -0.00026 -3.14157 D28 1.04671 0.00000 -0.00050 0.00102 0.00051 1.04722 D29 3.14086 0.00000 -0.00024 0.00062 0.00039 3.14125 D30 -1.04779 0.00000 -0.00042 0.00091 0.00049 -1.04730 D31 -1.04788 0.00001 -0.00037 0.00094 0.00057 -1.04731 D32 1.04627 0.00002 -0.00010 0.00055 0.00045 1.04672 D33 3.14081 0.00002 -0.00028 0.00083 0.00055 3.14136 D34 3.14125 0.00000 -0.00051 0.00089 0.00039 -3.14155 D35 -1.04779 0.00000 -0.00024 0.00050 0.00026 -1.04753 D36 1.04675 0.00000 -0.00042 0.00078 0.00036 1.04711 Item Value Threshold Converged? Maximum Force 0.000107 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.001023 0.001800 YES RMS Displacement 0.000357 0.001200 YES Predicted change in Energy=-1.390556D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5095 -DE/DX = -0.0001 ! ! R2 R(1,6) 1.5095 -DE/DX = 0.0 ! ! R3 R(1,10) 1.5096 -DE/DX = 0.0 ! ! R4 R(1,14) 1.5095 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0902 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0902 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0902 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0901 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0901 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0901 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0901 -DE/DX = 0.0001 ! ! R12 R(10,12) 1.0901 -DE/DX = 0.0001 ! ! R13 R(10,13) 1.0901 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0901 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0901 -DE/DX = 0.0 ! ! R16 R(14,17) 1.0902 -DE/DX = 0.0 ! ! A1 A(2,1,6) 109.4769 -DE/DX = 0.0 ! ! A2 A(2,1,10) 109.476 -DE/DX = 0.0 ! ! A3 A(2,1,14) 109.4831 -DE/DX = 0.0 ! ! A4 A(6,1,10) 109.4622 -DE/DX = 0.0 ! ! A5 A(6,1,14) 109.466 -DE/DX = 0.0 ! ! A6 A(10,1,14) 109.4632 -DE/DX = 0.0 ! ! A7 A(1,2,3) 108.9 -DE/DX = -0.0001 ! ! A8 A(1,2,4) 108.8963 -DE/DX = 0.0 ! ! A9 A(1,2,5) 108.8982 -DE/DX = -0.0001 ! ! A10 A(3,2,4) 110.0463 -DE/DX = 0.0 ! ! A11 A(3,2,5) 110.0373 -DE/DX = 0.0001 ! ! A12 A(4,2,5) 110.0309 -DE/DX = 0.0 ! ! A13 A(1,6,7) 108.8911 -DE/DX = 0.0 ! ! A14 A(1,6,8) 108.8789 -DE/DX = 0.0 ! ! A15 A(1,6,9) 108.8811 -DE/DX = 0.0 ! ! A16 A(7,6,8) 110.0537 -DE/DX = 0.0 ! ! A17 A(7,6,9) 110.0497 -DE/DX = 0.0 ! ! A18 A(8,6,9) 110.0535 -DE/DX = 0.0 ! ! A19 A(1,10,11) 108.9011 -DE/DX = 0.0 ! ! A20 A(1,10,12) 108.866 -DE/DX = 0.0001 ! ! A21 A(1,10,13) 108.8933 -DE/DX = 0.0 ! ! A22 A(11,10,12) 110.0474 -DE/DX = 0.0 ! ! A23 A(11,10,13) 110.049 -DE/DX = 0.0 ! ! A24 A(12,10,13) 110.0514 -DE/DX = 0.0 ! ! A25 A(1,14,15) 108.8784 -DE/DX = 0.0 ! ! A26 A(1,14,16) 108.8747 -DE/DX = 0.0 ! ! A27 A(1,14,17) 108.9069 -DE/DX = 0.0 ! ! A28 A(15,14,16) 110.0479 -DE/DX = 0.0 ! ! A29 A(15,14,17) 110.0484 -DE/DX = 0.0 ! ! A30 A(16,14,17) 110.0519 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -180.0157 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -60.0058 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 59.9843 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) -60.0203 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 59.9895 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) 179.9796 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) 59.98 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) -180.0101 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) -60.02 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 60.0513 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -179.9454 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) -59.9484 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -59.9524 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 60.0508 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -179.9521 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) -179.9339 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) -59.9306 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) 60.0664 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) 60.0408 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -179.9653 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) -59.9713 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) -179.9549 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) -59.961 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) 60.033 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -59.9718 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 60.0221 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) -179.9838 -DE/DX = 0.0 ! ! D28 D(2,1,14,15) 59.9719 -DE/DX = 0.0 ! ! D29 D(2,1,14,16) 179.9581 -DE/DX = 0.0 ! ! D30 D(2,1,14,17) -60.0339 -DE/DX = 0.0 ! ! D31 D(6,1,14,15) -60.0391 -DE/DX = 0.0 ! ! D32 D(6,1,14,16) 59.9471 -DE/DX = 0.0 ! ! D33 D(6,1,14,17) 179.955 -DE/DX = 0.0 ! ! D34 D(10,1,14,15) -180.0199 -DE/DX = 0.0 ! ! D35 D(10,1,14,16) -60.0337 -DE/DX = 0.0 ! ! D36 D(10,1,14,17) 59.9742 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.728789 -0.703568 -0.000002 2 6 0 -2.238278 -0.703528 -0.000186 3 1 0 -2.591523 -1.219562 0.892773 4 1 0 -2.591306 0.327893 -0.000001 5 1 0 -2.591274 -1.218867 -0.893654 6 6 0 -0.225323 0.008111 -1.232284 7 1 0 -0.593052 1.034295 -1.222216 8 1 0 0.864729 0.001541 -1.222790 9 1 0 -0.594583 -0.512560 -2.115969 10 6 0 -0.225618 0.007959 1.232596 11 1 0 -0.593569 -0.513569 2.116335 12 1 0 0.864443 0.002668 1.222366 13 1 0 -0.594514 1.033740 1.223353 14 6 0 -0.225381 -2.126603 -0.000004 15 1 0 -0.594258 -2.631227 -0.893091 16 1 0 0.864693 -2.115057 -0.000625 17 1 0 -0.593330 -2.631467 0.893400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509489 0.000000 3 H 2.129102 1.090161 0.000000 4 H 2.129057 1.090164 1.786523 0.000000 5 H 2.129084 1.090169 1.786428 1.786361 0.000000 6 C 1.509465 2.465052 3.409099 2.686757 2.686609 7 H 2.128944 2.687034 3.680617 2.446596 3.029452 8 H 2.128776 3.408890 4.232302 3.680475 3.679902 9 H 2.128806 2.686027 3.679695 3.028298 2.445342 10 C 1.509553 2.465109 2.686968 2.686658 3.409160 11 H 2.129146 2.687156 2.446906 3.029503 3.680802 12 H 2.128695 3.408845 3.680514 3.679967 4.232218 13 H 2.129053 2.686467 3.028977 2.445812 3.680083 14 C 1.509453 2.465136 2.686709 3.409128 2.687014 15 H 2.128750 2.686281 3.028395 3.679974 2.445983 16 H 2.128729 3.408936 3.680422 4.232250 3.680268 17 H 2.129156 2.687247 2.446681 3.680745 3.029980 6 7 8 9 10 6 C 0.000000 7 H 1.090129 0.000000 8 H 1.090113 1.786535 0.000000 9 H 1.090115 1.786493 1.786522 0.000000 10 C 2.464880 2.685978 2.686600 3.408807 0.000000 11 H 3.408959 3.679919 3.679908 4.232304 1.090126 12 H 2.685689 3.027297 2.445156 3.679497 1.090122 13 H 2.686702 2.445569 3.029593 3.679961 1.090135 14 C 2.464856 3.408850 2.685617 2.686773 2.464886 15 H 2.686497 3.680268 3.028004 2.446258 3.408775 16 H 2.685696 3.679093 2.444110 3.028558 2.686412 17 H 3.409007 4.232450 3.679255 3.680498 2.686417 11 12 13 14 15 11 H 0.000000 12 H 1.786472 0.000000 13 H 1.786500 1.786523 0.000000 14 C 2.686324 2.686206 3.408905 0.000000 15 H 3.679826 3.679725 4.232176 1.090100 0.000000 16 H 3.028665 2.445499 3.679990 1.090136 1.786468 17 H 2.445621 3.028529 3.680028 1.090158 1.786491 16 17 16 H 0.000000 17 H 1.786559 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 7 0 -0.000118 0.000042 -0.000038 2 6 0 -1.493712 -0.006020 -0.218432 3 1 0 -1.697910 -0.274153 -1.255186 4 1 0 -1.945667 -0.736789 0.452517 5 1 0 -1.885700 0.988753 -0.005735 6 6 0 0.297538 0.370448 1.432681 7 1 0 -0.167401 -0.363668 2.090926 8 1 0 1.377747 0.372829 1.579267 9 1 0 -0.108981 1.362004 1.632451 10 6 0 0.556614 -1.372658 -0.290715 11 1 0 0.337443 -1.630446 -1.326998 12 1 0 1.634631 -1.357231 -0.129443 13 1 0 0.088530 -2.092836 0.380579 14 6 0 0.639630 1.008160 -0.923547 15 1 0 0.230903 1.995022 -0.705913 16 1 0 1.716995 1.004887 -0.757202 17 1 0 0.419819 0.731754 -1.954918 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6176265 4.6169592 4.6168825 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.64879 -10.41434 -10.41434 -10.41434 -10.41432 Alpha occ. eigenvalues -- -1.19641 -0.92556 -0.92554 -0.92554 -0.80746 Alpha occ. eigenvalues -- -0.69898 -0.69894 -0.69893 -0.62248 -0.62247 Alpha occ. eigenvalues -- -0.58036 -0.58036 -0.58035 -0.57936 -0.57934 Alpha occ. eigenvalues -- -0.57931 Alpha virt. eigenvalues -- -0.13302 -0.06864 -0.06665 -0.06662 -0.06660 Alpha virt. eigenvalues -- -0.02633 -0.02631 -0.02629 -0.01161 -0.01160 Alpha virt. eigenvalues -- -0.00428 -0.00425 -0.00425 0.03887 0.03888 Alpha virt. eigenvalues -- 0.03889 0.29163 0.29163 0.29166 0.29678 Alpha virt. eigenvalues -- 0.29679 0.37129 0.44842 0.44843 0.44846 Alpha virt. eigenvalues -- 0.54821 0.54824 0.54831 0.62474 0.62480 Alpha virt. eigenvalues -- 0.62488 0.67848 0.67852 0.67855 0.67968 Alpha virt. eigenvalues -- 0.73002 0.73117 0.73120 0.73123 0.73828 Alpha virt. eigenvalues -- 0.73829 0.77914 0.77919 0.77922 1.03590 Alpha virt. eigenvalues -- 1.03591 1.27475 1.27495 1.27507 1.30281 Alpha virt. eigenvalues -- 1.30283 1.30285 1.58817 1.61870 1.61876 Alpha virt. eigenvalues -- 1.61878 1.63903 1.63905 1.69260 1.69271 Alpha virt. eigenvalues -- 1.69290 1.82224 1.82227 1.82232 1.83660 Alpha virt. eigenvalues -- 1.86850 1.86858 1.86869 1.90597 1.91318 Alpha virt. eigenvalues -- 1.91324 1.91328 1.92364 1.92365 2.10496 Alpha virt. eigenvalues -- 2.10502 2.10506 2.21818 2.21822 2.21829 Alpha virt. eigenvalues -- 2.40723 2.40724 2.44137 2.44141 2.44148 Alpha virt. eigenvalues -- 2.47238 2.47835 2.47839 2.47855 2.66411 Alpha virt. eigenvalues -- 2.66413 2.66418 2.71266 2.71270 2.75271 Alpha virt. eigenvalues -- 2.75275 2.75283 2.95992 3.03759 3.03772 Alpha virt. eigenvalues -- 3.03777 3.20527 3.20530 3.20532 3.23323 Alpha virt. eigenvalues -- 3.23333 3.23339 3.32453 3.32454 3.96315 Alpha virt. eigenvalues -- 4.31126 4.33173 4.33174 4.33175 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.780392 0.240668 -0.028829 -0.028831 -0.028828 0.240662 2 C 0.240668 4.928625 0.390118 0.390119 0.390112 -0.045901 3 H -0.028829 0.390118 0.499894 -0.023033 -0.023046 0.003860 4 H -0.028831 0.390119 -0.023033 0.499892 -0.023051 -0.002984 5 H -0.028828 0.390112 -0.023046 -0.023051 0.499930 -0.002994 6 C 0.240662 -0.045901 0.003860 -0.002984 -0.002994 4.928612 7 H -0.028834 -0.002984 0.000010 0.003150 -0.000388 0.390130 8 H -0.028848 0.003861 -0.000192 0.000010 0.000011 0.390141 9 H -0.028855 -0.002989 0.000011 -0.000390 0.003158 0.390124 10 C 0.240701 -0.045899 -0.002984 -0.002992 0.003860 -0.045925 11 H -0.028818 -0.002984 0.003148 -0.000388 0.000010 0.003860 12 H -0.028865 0.003863 0.000010 0.000011 -0.000192 -0.002991 13 H -0.028834 -0.002987 -0.000389 0.003155 0.000011 -0.002989 14 C 0.240699 -0.045894 -0.002982 0.003860 -0.002990 -0.045917 15 H -0.028853 -0.002988 -0.000389 0.000010 0.003156 -0.002984 16 H -0.028854 0.003862 0.000010 -0.000192 0.000010 -0.003000 17 H -0.028815 -0.002985 0.003151 0.000010 -0.000387 0.003860 7 8 9 10 11 12 1 N -0.028834 -0.028848 -0.028855 0.240701 -0.028818 -0.028865 2 C -0.002984 0.003861 -0.002989 -0.045899 -0.002984 0.003863 3 H 0.000010 -0.000192 0.000011 -0.002984 0.003148 0.000010 4 H 0.003150 0.000010 -0.000390 -0.002992 -0.000388 0.000011 5 H -0.000388 0.000011 0.003158 0.003860 0.000010 -0.000192 6 C 0.390130 0.390141 0.390124 -0.045925 0.003860 -0.002991 7 H 0.499878 -0.023032 -0.023039 -0.002988 0.000011 -0.000391 8 H -0.023032 0.499907 -0.023035 -0.002996 0.000010 0.003160 9 H -0.023039 -0.023035 0.499914 0.003864 -0.000192 0.000011 10 C -0.002988 -0.002996 0.003864 4.928754 0.390125 0.390127 11 H 0.000011 0.000010 -0.000192 0.390125 0.499812 -0.023030 12 H -0.000391 0.003160 0.000011 0.390127 -0.023030 0.499930 13 H 0.003155 -0.000388 0.000010 0.390115 -0.023031 -0.023038 14 C 0.003862 -0.002995 -0.002987 -0.045936 -0.002989 -0.002989 15 H 0.000010 -0.000390 0.003153 0.003864 0.000011 0.000010 16 H 0.000011 0.003165 -0.000389 -0.002993 -0.000389 0.003157 17 H -0.000192 0.000011 0.000010 -0.002991 0.003156 -0.000389 13 14 15 16 17 1 N -0.028834 0.240699 -0.028853 -0.028854 -0.028815 2 C -0.002987 -0.045894 -0.002988 0.003862 -0.002985 3 H -0.000389 -0.002982 -0.000389 0.000010 0.003151 4 H 0.003155 0.003860 0.000010 -0.000192 0.000010 5 H 0.000011 -0.002990 0.003156 0.000010 -0.000387 6 C -0.002989 -0.045917 -0.002984 -0.003000 0.003860 7 H 0.003155 0.003862 0.000010 0.000011 -0.000192 8 H -0.000388 -0.002995 -0.000390 0.003165 0.000011 9 H 0.000010 -0.002987 0.003153 -0.000389 0.000010 10 C 0.390115 -0.045936 0.003864 -0.002993 -0.002991 11 H -0.023031 -0.002989 0.000011 -0.000389 0.003156 12 H -0.023038 -0.002989 0.000010 0.003157 -0.000389 13 H 0.499867 0.003861 -0.000192 0.000010 0.000011 14 C 0.003861 4.928615 0.390129 0.390132 0.390123 15 H -0.000192 0.390129 0.499913 -0.023041 -0.023035 16 H 0.000010 0.390132 -0.023041 0.499935 -0.023033 17 H 0.000011 0.390123 -0.023035 -0.023033 0.499846 Mulliken charges: 1 1 N -0.397058 2 C -0.195618 3 H 0.181630 4 H 0.181642 5 H 0.181620 6 C -0.195564 7 H 0.181632 8 H 0.181600 9 H 0.181621 10 C -0.195708 11 H 0.181679 12 H 0.181608 13 H 0.181654 14 C -0.195603 15 H 0.181616 16 H 0.181598 17 H 0.181650 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.397058 2 C 0.349275 6 C 0.349289 10 C 0.349233 14 C 0.349261 Electronic spatial extent (au): = 447.1389 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -0.0002 Z= -0.0002 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.8359 YY= -25.8387 ZZ= -25.8372 XY= 0.0000 XZ= -0.0002 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0014 YY= -0.0014 ZZ= 0.0000 XY= 0.0000 XZ= -0.0002 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.0771 YYY= -0.5686 ZZZ= 0.7829 XYY= 0.6460 XXY= 0.0061 XXZ= -0.3074 XZZ= 0.4227 YZZ= 0.5591 YYZ= -0.4804 XYZ= -0.0804 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -168.9289 YYYY= -171.5711 ZZZZ= -170.1043 XXXY= 0.2413 XXXZ= 1.9731 YYYX= -3.1897 YYYZ= -0.5062 ZZZX= 1.5400 ZZZY= 1.3629 XXYY= -59.3643 XXZZ= -60.8108 YYZZ= -58.1229 XXYZ= -0.8563 YYXZ= -3.5147 ZZXY= 2.9493 N-N= 2.130855481360D+02 E-N=-9.116320224420D+02 KE= 2.120121418979D+02 1|1| IMPERIAL COLLEGE-CHWS-LAP71|FOpt|RB3LYP|6-31G(d,p)|C4H12N1(1+)|FT 311|14-Oct-2013|0||# opt b3lyp/6-31g(d,p) geom=connectivity||optimisat ion [NMe4]+||1,1|N,-0.7287888811,-0.7035682523,-0.0000015294|C,-2.2382 777562,-0.7035275633,-0.0001859702|H,-2.5915234421,-1.2195622262,0.892 77326|H,-2.5913063538,0.3278934653,-0.0000008055|H,-2.5912740957,-1.21 88673284,-0.8936544414|C,-0.2253229045,0.0081105359,-1.232284013|H,-0. 5930524091,1.0342946956,-1.2222162803|H,0.8647287655,0.0015407382,-1.2 227896974|H,-0.5945826472,-0.5125604341,-2.1159692975|C,-0.2256183407, 0.0079594426,1.2325960914|H,-0.5935694121,-0.5135688794,2.1163346555|H ,0.8644429405,0.0026682957,1.2223661094|H,-0.5945135397,1.0337399546,1 .2233525171|C,-0.2253812471,-2.126603362,-0.0000044752|H,-0.5942580297 ,-2.6312271745,-0.8930911117|H,0.8646934528,-2.1150570037,-0.000624655 4|H,-0.59333029,-2.6314665742,0.8933995937||Version=EM64W-G09RevD.01|S tate=1-A|HF=-214.1812788|RMSD=7.144e-009|RMSF=3.610e-005|Dipole=-0.000 0635,-0.0000041,0.0001213|Quadrupole=0.0009423,-0.000488,-0.0004543,-0 .0002235,0.000189,-0.0005558|PG=C01 [X(C4H12N1)]||@ Sometimes the fool who rushes in gets the job done. -- Al Bernstein Job cpu time: 0 days 0 hours 3 minutes 39.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 14 16:23:47 2013.