Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/86611/Gau-8926.inp" -scrdir="/home/scan-user-1/run/86611/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 8927. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 27-Jan-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6363613.cx1b/rwf ----------------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity nosymm ----------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,15=1,17=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; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------- N(CH3)4 Optimization -------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 N -0.63869 -1.38686 0. C -0.14868 -0.6939 1.20025 H -0.50373 0.31547 1.19927 H -0.50695 -1.19717 2.0739 H 0.92132 -0.69561 1.20123 C -0.1487 -2.7728 0. H -0.50503 -3.27707 0.87386 H -0.50572 -3.27732 -0.87344 H 0.9213 -2.77281 -0.00042 C -0.14868 -0.6939 -1.20025 H -0.50511 -1.19847 -2.0739 H -0.50557 0.31482 -1.2004 H 0.92132 -0.69366 -1.2001 C -2.10869 -1.38684 0. H -2.46534 -0.37803 0.00023 H -2.46536 -1.89104 -0.87377 H -2.46536 -1.89144 0.87354 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) 109.4713 estimate D2E/DX2 ! ! A3 A(2,1,14) 109.4712 estimate D2E/DX2 ! ! A4 A(6,1,10) 109.4712 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) 59.8889 estimate D2E/DX2 ! ! D5 D(10,1,2,4) 179.8889 estimate D2E/DX2 ! ! D6 D(10,1,2,5) -60.1111 estimate D2E/DX2 ! ! D7 D(14,1,2,3) -60.1111 estimate D2E/DX2 ! ! D8 D(14,1,2,4) 59.8889 estimate D2E/DX2 ! ! D9 D(14,1,2,5) 179.8889 estimate D2E/DX2 ! ! D10 D(2,1,6,7) 59.976 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) 179.9761 estimate D2E/DX2 ! ! D14 D(10,1,6,8) -60.0239 estimate D2E/DX2 ! ! D15 D(10,1,6,9) 59.9761 estimate D2E/DX2 ! ! D16 D(14,1,6,7) -60.0239 estimate D2E/DX2 ! ! D17 D(14,1,6,8) 59.9761 estimate D2E/DX2 ! ! D18 D(14,1,6,9) 179.9761 estimate D2E/DX2 ! ! D19 D(2,1,10,11) 179.9834 estimate D2E/DX2 ! ! D20 D(2,1,10,12) -60.0166 estimate D2E/DX2 ! ! D21 D(2,1,10,13) 59.9834 estimate D2E/DX2 ! ! D22 D(6,1,10,11) 59.9834 estimate D2E/DX2 ! ! D23 D(6,1,10,12) 179.9834 estimate D2E/DX2 ! ! D24 D(6,1,10,13) -60.0166 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) 179.987 estimate D2E/DX2 ! ! D32 D(6,1,14,16) -60.013 estimate D2E/DX2 ! ! D33 D(6,1,14,17) 59.987 estimate D2E/DX2 ! ! D34 D(10,1,14,15) -60.013 estimate D2E/DX2 ! ! D35 D(10,1,14,16) 59.987 estimate D2E/DX2 ! ! D36 D(10,1,14,17) 179.987 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 -0.638686 -1.386861 0.000000 2 6 0 -0.148678 -0.693903 1.200250 3 1 0 -0.503734 0.315470 1.199273 4 1 0 -0.506947 -1.197171 2.073900 5 1 0 0.921321 -0.695610 1.201229 6 6 0 -0.148703 -2.772797 0.000000 7 1 0 -0.505032 -3.277073 0.873862 8 1 0 -0.505720 -3.277316 -0.873441 9 1 0 0.921297 -2.772810 -0.000422 10 6 0 -0.148678 -0.693903 -1.200250 11 1 0 -0.505112 -1.198471 -2.073901 12 1 0 -0.505571 0.314823 -1.200396 13 1 0 0.921322 -0.693663 -1.200104 14 6 0 -2.108686 -1.386843 0.000000 15 1 0 -2.465340 -0.378033 0.000229 16 1 0 -2.465359 -1.891044 -0.873766 17 1 0 -2.465359 -1.891440 0.873537 --------------------------------------------------------------------- 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 2.629067 2.627281 7 H 2.086720 2.627981 3.607251 2.401267 2.967423 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 2.627282 3.331921 2.629068 11 H 2.086720 3.331922 3.606340 4.147802 3.607500 12 H 2.086720 2.628308 2.399670 3.606542 2.970656 13 H 2.086720 2.628041 2.967515 3.607295 2.401334 14 C 1.470000 2.400500 2.629068 2.627281 3.331921 15 H 2.086720 2.628070 2.401364 2.967559 3.607316 16 H 2.086720 3.331921 3.607515 3.606324 4.147802 17 H 2.086720 2.628279 2.970611 2.399637 3.606521 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 3.331921 2.628366 2.627982 0.000000 11 H 2.628040 3.606923 2.400563 2.968586 1.070000 12 H 3.331921 4.147802 3.606988 3.606850 1.070000 13 H 2.628308 3.606914 2.969583 2.400435 1.070000 14 C 2.400500 2.628367 2.627982 3.331922 2.400500 15 H 3.331921 3.607004 3.606834 4.147803 2.628279 16 H 2.628279 2.969539 2.400403 3.606893 2.628069 17 H 2.628070 2.400597 2.968631 3.606946 3.331921 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 2.628308 2.628040 3.331921 0.000000 15 H 2.969449 2.400468 3.606924 1.070000 0.000000 16 H 2.400531 2.968721 3.606914 1.070000 1.747303 17 H 3.606961 3.606877 4.147803 1.070000 1.747303 16 17 16 H 0.000000 17 H 1.747303 0.000000 Symmetry turned off by external request. 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 Rotational constants (GHZ): 4.8474549 4.8474545 4.8474530 Standard basis: 6-31G(d,p) (6D, 7F) 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 218.1374625795 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 off. 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=43473599. 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) = -214.174442535 A.U. after 12 cycles NFock= 12 Conv=0.20D-08 -V/T= 2.0073 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.65021 -10.40823 -10.40823 -10.40823 -10.40821 Alpha occ. eigenvalues -- -1.22489 -0.94123 -0.94123 -0.94123 -0.81563 Alpha occ. eigenvalues -- -0.71396 -0.71396 -0.71395 -0.63075 -0.63075 Alpha occ. eigenvalues -- -0.58698 -0.58698 -0.58698 -0.58398 -0.58397 Alpha occ. eigenvalues -- -0.58397 Alpha virt. eigenvalues -- -0.12783 -0.06100 -0.06100 -0.06100 -0.05372 Alpha virt. eigenvalues -- -0.01825 -0.01825 -0.01825 -0.00773 -0.00773 Alpha virt. eigenvalues -- 0.00507 0.00508 0.00508 0.04654 0.04654 Alpha virt. eigenvalues -- 0.04654 0.29300 0.29301 0.29551 0.29551 Alpha virt. eigenvalues -- 0.29551 0.39334 0.44904 0.44904 0.44904 Alpha virt. eigenvalues -- 0.55885 0.55885 0.55886 0.62451 0.62451 Alpha virt. eigenvalues -- 0.62451 0.68383 0.68383 0.68383 0.71206 Alpha virt. eigenvalues -- 0.73305 0.73306 0.73306 0.73881 0.74025 Alpha virt. eigenvalues -- 0.74025 0.79368 0.79368 0.79368 1.03241 Alpha virt. eigenvalues -- 1.03241 1.30449 1.30450 1.30451 1.31207 Alpha virt. eigenvalues -- 1.31207 1.31208 1.61252 1.64395 1.64395 Alpha virt. eigenvalues -- 1.64948 1.64948 1.64949 1.72187 1.72188 Alpha virt. eigenvalues -- 1.72189 1.83190 1.83190 1.83190 1.84446 Alpha virt. eigenvalues -- 1.91143 1.91144 1.91144 1.92142 1.94382 Alpha virt. eigenvalues -- 1.94382 1.94382 1.96089 1.96089 2.10462 Alpha virt. eigenvalues -- 2.10462 2.10462 2.23796 2.23796 2.23796 Alpha virt. eigenvalues -- 2.44541 2.44542 2.45869 2.45869 2.45869 Alpha virt. eigenvalues -- 2.51566 2.51566 2.51566 2.52000 2.70554 Alpha virt. eigenvalues -- 2.70555 2.70555 2.77412 2.77412 2.82424 Alpha virt. eigenvalues -- 2.82424 2.82424 3.02067 3.08736 3.08737 Alpha virt. eigenvalues -- 3.08737 3.24131 3.24131 3.24131 3.27590 Alpha virt. eigenvalues -- 3.27591 3.27591 3.38648 3.38648 4.02695 Alpha virt. eigenvalues -- 4.34127 4.34673 4.34674 4.34674 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.722743 0.253303 -0.029896 -0.029901 -0.029903 0.253320 2 C 0.253303 4.926740 0.394203 0.394205 0.394206 -0.051598 3 H -0.029896 0.394203 0.498123 -0.023458 -0.023457 0.004622 4 H -0.029901 0.394205 -0.023458 0.498130 -0.023461 -0.003625 5 H -0.029903 0.394206 -0.023457 -0.023461 0.498118 -0.003626 6 C 0.253320 -0.051598 0.004622 -0.003625 -0.003626 4.926831 7 H -0.029907 -0.003616 0.000028 0.003414 -0.000499 0.394203 8 H -0.029904 0.004622 -0.000246 0.000027 0.000029 0.394203 9 H -0.029898 -0.003636 0.000028 -0.000494 0.003424 0.394205 10 C 0.253303 -0.051620 -0.003625 0.004622 -0.003626 -0.051598 11 H -0.029902 0.004622 0.000029 -0.000246 0.000026 -0.003621 12 H -0.029893 -0.003636 0.003425 0.000027 -0.000493 0.004621 13 H -0.029905 -0.003615 -0.000499 0.000028 0.003414 -0.003630 14 C 0.253265 -0.051611 -0.003627 -0.003627 0.004622 -0.051592 15 H -0.029904 -0.003614 0.003414 -0.000499 0.000027 0.004621 16 H -0.029905 0.004621 0.000026 0.000029 -0.000246 -0.003630 17 H -0.029902 -0.003636 -0.000493 0.003424 0.000027 -0.003622 7 8 9 10 11 12 1 N -0.029907 -0.029904 -0.029898 0.253303 -0.029902 -0.029893 2 C -0.003616 0.004622 -0.003636 -0.051620 0.004622 -0.003636 3 H 0.000028 -0.000246 0.000028 -0.003625 0.000029 0.003425 4 H 0.003414 0.000027 -0.000494 0.004622 -0.000246 0.000027 5 H -0.000499 0.000029 0.003424 -0.003626 0.000026 -0.000493 6 C 0.394203 0.394203 0.394205 -0.051598 -0.003621 0.004621 7 H 0.498087 -0.023454 -0.023457 0.004622 0.000028 -0.000246 8 H -0.023454 0.498086 -0.023455 -0.003630 0.003418 0.000027 9 H -0.023457 -0.023455 0.498102 -0.003623 -0.000497 0.000028 10 C 0.004622 -0.003630 -0.003623 4.926741 0.394205 0.394203 11 H 0.000028 0.003418 -0.000497 0.394205 0.498130 -0.023457 12 H -0.000246 0.000027 0.000028 0.394203 -0.023457 0.498122 13 H 0.000027 -0.000495 0.003419 0.394206 -0.023463 -0.023457 14 C -0.003628 -0.003624 0.004621 -0.051611 -0.003629 -0.003625 15 H 0.000027 0.000028 -0.000246 -0.003628 -0.000495 0.003420 16 H -0.000495 0.003419 0.000028 -0.003621 0.003419 -0.000497 17 H 0.003417 -0.000497 0.000028 0.004621 0.000027 0.000028 13 14 15 16 17 1 N -0.029905 0.253265 -0.029904 -0.029905 -0.029902 2 C -0.003615 -0.051611 -0.003614 0.004621 -0.003636 3 H -0.000499 -0.003627 0.003414 0.000026 -0.000493 4 H 0.000028 -0.003627 -0.000499 0.000029 0.003424 5 H 0.003414 0.004622 0.000027 -0.000246 0.000027 6 C -0.003630 -0.051592 0.004621 -0.003630 -0.003622 7 H 0.000027 -0.003628 0.000027 -0.000495 0.003417 8 H -0.000495 -0.003624 0.000028 0.003419 -0.000497 9 H 0.003419 0.004621 -0.000246 0.000028 0.000028 10 C 0.394206 -0.051611 -0.003628 -0.003621 0.004621 11 H -0.023463 -0.003629 -0.000495 0.003419 0.000027 12 H -0.023457 -0.003625 0.003420 -0.000497 0.000028 13 H 0.498118 0.004622 0.000027 0.000027 -0.000246 14 C 0.004622 4.926757 0.394201 0.394208 0.394208 15 H 0.000027 0.394201 0.498136 -0.023460 -0.023459 16 H 0.000027 0.394208 -0.023460 0.498116 -0.023457 17 H -0.000246 0.394208 -0.023459 -0.023457 0.498115 Mulliken charges: 1 1 N -0.377114 2 C -0.199940 3 H 0.181404 4 H 0.181405 5 H 0.181418 6 C -0.200084 7 H 0.181450 8 H 0.181448 9 H 0.181425 10 C -0.199942 11 H 0.181405 12 H 0.181403 13 H 0.181419 14 C -0.199932 15 H 0.181402 16 H 0.181417 17 H 0.181416 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.377114 2 C 0.344286 6 C 0.344238 10 C 0.344286 14 C 0.344304 Electronic spatial extent (au): = 779.3659 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.0677 Y= -6.6614 Z= 0.0000 Tot= 7.3338 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.0029 YY= -16.7235 ZZ= -25.9622 XY= 4.2545 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.7734 YY= 5.5060 ZZ= -3.7326 XY= 4.2545 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 47.2821 YYY= 94.3492 ZZZ= 0.0004 XYY= 11.2882 XXY= 33.2859 XXZ= 0.0014 XZZ= 17.1865 YZZ= 36.8635 YYZ= -0.0018 XYZ= 0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -220.8851 YYYY= -441.2734 ZZZZ= -164.1884 XXXY= -65.5737 XXXZ= 0.0001 YYYX= -66.9543 YYYZ= 0.0065 ZZZX= -0.0052 ZZZY= 0.0023 XXYY= -115.2090 XXZZ= -69.0391 YYZZ= -107.0470 XXYZ= -0.0045 YYXZ= 0.0020 ZZXY= -20.2081 N-N= 2.181374625795D+02 E-N=-9.219253018791D+02 KE= 2.126139954057D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000003139 0.000033607 -0.000000270 2 6 0.003381252 0.004749780 0.008294508 3 1 -0.004968998 0.013867447 -0.000142363 4 1 -0.004980637 -0.007006356 0.011921467 5 1 0.014701928 -0.000058861 -0.000082466 6 6 0.003392195 -0.009562849 0.000003024 7 1 -0.004969054 -0.006860823 0.012032626 8 1 -0.004978036 -0.006863738 -0.012025479 9 1 0.014699311 0.000143592 -0.000005678 10 6 0.003385260 0.004746205 -0.008294869 11 1 -0.004962466 -0.007019338 -0.011922260 12 1 -0.004986500 0.013859898 0.000131309 13 1 0.014702565 -0.000039894 0.000093612 14 6 -0.010246545 0.000039928 -0.000002088 15 1 -0.004712154 0.013929181 0.000004236 16 1 -0.004730687 -0.006975289 -0.012047040 17 1 -0.004730573 -0.006982493 0.012041733 ------------------------------------------------------------------- Cartesian Forces: Max 0.014702565 RMS 0.007681894 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024535007 RMS 0.007803323 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=-1.32038675D-02 EMin= 7.65814429D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03578368 RMS(Int)= 0.00000936 Iteration 2 RMS(Cart)= 0.00001421 RMS(Int)= 0.00000023 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000023 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 2.84395 R2 2.77790 0.02454 0.00000 0.06620 0.06620 2.84410 R3 2.77790 0.02448 0.00000 0.06605 0.06605 2.84395 R4 2.77790 0.02442 0.00000 0.06589 0.06589 2.84379 R5 2.02201 0.01473 0.00000 0.03821 0.03821 2.06021 R6 2.02201 0.01470 0.00000 0.03812 0.03812 2.06013 R7 2.02201 0.01470 0.00000 0.03814 0.03814 2.06015 R8 2.02201 0.01472 0.00000 0.03818 0.03818 2.06018 R9 2.02201 0.01472 0.00000 0.03817 0.03817 2.06018 R10 2.02201 0.01470 0.00000 0.03812 0.03812 2.06013 R11 2.02201 0.01470 0.00000 0.03813 0.03813 2.06013 R12 2.02201 0.01473 0.00000 0.03820 0.03820 2.06021 R13 2.02201 0.01470 0.00000 0.03814 0.03814 2.06015 R14 2.02201 0.01471 0.00000 0.03815 0.03815 2.06016 R15 2.02201 0.01470 0.00000 0.03813 0.03813 2.06014 R16 2.02201 0.01470 0.00000 0.03813 0.03813 2.06014 A1 1.91063 0.00001 0.00000 0.00021 0.00021 1.91084 A2 1.91063 0.00001 0.00000 0.00008 0.00008 1.91072 A3 1.91063 -0.00002 0.00000 -0.00026 -0.00026 1.91038 A4 1.91063 0.00001 0.00000 0.00022 0.00022 1.91085 A5 1.91063 0.00000 0.00000 0.00000 0.00000 1.91064 A6 1.91063 -0.00002 0.00000 -0.00026 -0.00026 1.91038 A7 1.91063 -0.00017 0.00000 -0.00103 -0.00103 1.90960 A8 1.91063 -0.00014 0.00000 -0.00081 -0.00081 1.90982 A9 1.91063 -0.00008 0.00000 -0.00045 -0.00045 1.91019 A10 1.91063 0.00015 0.00000 0.00078 0.00078 1.91142 A11 1.91063 0.00013 0.00000 0.00073 0.00073 1.91136 A12 1.91063 0.00012 0.00000 0.00077 0.00077 1.91141 A13 1.91063 -0.00010 0.00000 -0.00057 -0.00057 1.91006 A14 1.91063 -0.00010 0.00000 -0.00057 -0.00057 1.91007 A15 1.91063 -0.00015 0.00000 -0.00085 -0.00085 1.90978 A16 1.91063 0.00008 0.00000 0.00041 0.00041 1.91105 A17 1.91063 0.00013 0.00000 0.00079 0.00079 1.91142 A18 1.91063 0.00013 0.00000 0.00079 0.00079 1.91142 A19 1.91063 -0.00014 0.00000 -0.00081 -0.00081 1.90983 A20 1.91063 -0.00017 0.00000 -0.00103 -0.00103 1.90960 A21 1.91063 -0.00008 0.00000 -0.00045 -0.00045 1.91018 A22 1.91063 0.00015 0.00000 0.00078 0.00078 1.91142 A23 1.91063 0.00012 0.00000 0.00077 0.00077 1.91140 A24 1.91063 0.00013 0.00000 0.00073 0.00073 1.91136 A25 1.91063 -0.00021 0.00000 -0.00121 -0.00121 1.90942 A26 1.91063 -0.00018 0.00000 -0.00103 -0.00103 1.90960 A27 1.91063 -0.00018 0.00000 -0.00103 -0.00103 1.90961 A28 1.91063 0.00020 0.00000 0.00116 0.00116 1.91180 A29 1.91063 0.00020 0.00000 0.00116 0.00116 1.91180 A30 1.91063 0.00017 0.00000 0.00094 0.00094 1.91157 D1 3.13965 0.00002 0.00000 0.00049 0.00049 3.14014 D2 -1.04914 0.00001 0.00000 0.00032 0.00032 -1.04882 D3 1.04526 0.00002 0.00000 0.00050 0.00050 1.04575 D4 1.04526 -0.00001 0.00000 0.00004 0.00004 1.04530 D5 3.13965 -0.00002 0.00000 -0.00012 -0.00012 3.13953 D6 -1.04914 -0.00001 0.00000 0.00005 0.00005 -1.04908 D7 -1.04914 0.00002 0.00000 0.00046 0.00046 -1.04867 D8 1.04526 0.00001 0.00000 0.00030 0.00030 1.04555 D9 3.13965 0.00002 0.00000 0.00047 0.00047 3.14013 D10 1.04678 -0.00001 0.00000 -0.00009 -0.00009 1.04669 D11 3.14117 -0.00002 0.00000 -0.00028 -0.00028 3.14090 D12 -1.04762 -0.00001 0.00000 -0.00018 -0.00018 -1.04780 D13 3.14117 0.00002 0.00000 0.00027 0.00027 3.14145 D14 -1.04762 0.00001 0.00000 0.00008 0.00008 -1.04753 D15 1.04678 0.00001 0.00000 0.00018 0.00018 1.04696 D16 -1.04762 0.00001 0.00000 0.00009 0.00009 -1.04752 D17 1.04678 -0.00001 0.00000 -0.00009 -0.00009 1.04669 D18 3.14117 0.00000 0.00000 0.00000 0.00000 3.14118 D19 3.14130 0.00003 0.00000 0.00039 0.00039 -3.14149 D20 -1.04749 0.00001 0.00000 0.00023 0.00023 -1.04726 D21 1.04691 0.00001 0.00000 0.00022 0.00022 1.04713 D22 1.04691 0.00000 0.00000 -0.00005 -0.00005 1.04686 D23 3.14130 -0.00001 0.00000 -0.00021 -0.00021 3.14109 D24 -1.04749 -0.00001 0.00000 -0.00022 -0.00022 -1.04771 D25 -1.04749 0.00000 0.00000 -0.00003 -0.00003 -1.04751 D26 1.04691 -0.00001 0.00000 -0.00019 -0.00019 1.04672 D27 3.14130 -0.00001 0.00000 -0.00020 -0.00020 3.14110 D28 1.04697 -0.00001 0.00000 -0.00014 -0.00014 1.04683 D29 3.14137 0.00000 0.00000 -0.00009 -0.00009 3.14128 D30 -1.04742 -0.00001 0.00000 -0.00020 -0.00020 -1.04762 D31 3.14137 0.00000 0.00000 -0.00004 -0.00004 3.14133 D32 -1.04742 0.00000 0.00000 0.00001 0.00001 -1.04741 D33 1.04697 0.00000 0.00000 -0.00009 -0.00009 1.04688 D34 -1.04742 0.00001 0.00000 0.00007 0.00007 -1.04735 D35 1.04697 0.00001 0.00000 0.00012 0.00012 1.04709 D36 3.14137 0.00000 0.00000 0.00002 0.00002 3.14138 Item Value Threshold Converged? Maximum Force 0.024535 0.000450 NO RMS Force 0.007803 0.000300 NO Maximum Displacement 0.084123 0.001800 NO RMS Displacement 0.035776 0.001200 NO Predicted change in Energy=-6.832583D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.638536 -1.386960 -0.000001 2 6 0 -0.137130 -0.677403 1.228822 3 1 0 -0.499769 0.350734 1.226891 4 1 0 -0.502550 -1.190807 2.118410 5 1 0 0.953052 -0.679011 1.229407 6 6 0 -0.137113 -2.806008 0.000019 7 1 0 -0.500635 -3.319245 0.890513 8 1 0 -0.501319 -3.319514 -0.890038 9 1 0 0.953060 -2.805276 -0.000400 10 6 0 -0.137108 -0.677425 -1.228828 11 1 0 -0.500866 -1.192005 -2.118417 12 1 0 -0.501389 0.350131 -1.227926 13 1 0 0.953076 -0.677290 -1.228384 14 6 0 -2.143405 -1.386686 -0.000014 15 1 0 -2.505365 -0.358342 0.000244 16 1 0 -2.505824 -1.900542 -0.890572 17 1 0 -2.505842 -1.900996 0.890273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.504954 0.000000 3 H 2.131689 1.090218 0.000000 4 H 2.131814 1.090174 1.780775 0.000000 5 H 2.132085 1.090183 1.780749 1.780740 0.000000 6 C 1.505033 2.457828 3.406134 2.688866 2.687745 7 H 2.132078 2.688107 3.685362 2.457231 3.032967 8 H 2.132079 3.406310 4.236992 3.685397 3.685037 9 H 2.131854 2.688372 3.684746 3.035566 2.456304 10 C 1.504954 2.457650 2.686854 3.406040 2.689121 11 H 2.131818 3.406044 3.683901 4.236828 3.685779 12 H 2.131688 2.687773 2.454817 3.684081 3.035295 13 H 2.132085 2.688199 3.032485 3.685590 2.457792 14 C 1.504869 2.457287 2.688022 2.686725 3.405925 15 H 2.131456 2.686958 2.455578 3.031649 3.684334 16 H 2.131583 3.405673 3.684582 3.683857 4.236776 17 H 2.131584 2.687487 3.034456 2.454764 3.684047 6 7 8 9 10 6 C 0.000000 7 H 1.090201 0.000000 8 H 1.090199 1.780550 0.000000 9 H 1.090173 1.780763 1.780762 0.000000 10 C 2.457831 3.406313 2.688506 2.687983 0.000000 11 H 2.687954 3.684944 2.456667 3.033569 1.090175 12 H 3.406136 4.236992 3.685168 3.684947 1.090217 13 H 2.688666 3.685501 3.034977 2.456881 1.090184 14 C 2.457576 2.688218 2.687827 3.405949 2.457288 15 H 3.405832 3.684898 3.684745 4.236531 2.687206 16 H 2.687715 3.034100 2.455915 3.684403 2.687238 17 H 2.687466 2.456071 3.033119 3.684429 3.405674 11 12 13 14 15 11 H 0.000000 12 H 1.780775 0.000000 13 H 1.780741 1.780748 0.000000 14 C 2.687651 2.687102 3.405926 0.000000 15 H 3.033437 2.454843 3.684029 1.090187 0.000000 16 H 2.455501 3.032671 3.684352 1.090178 1.780993 17 H 3.684401 3.684043 4.236776 1.090177 1.780992 16 17 16 H 0.000000 17 H 1.780845 0.000000 Symmetry turned off by external request. Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6321862 4.6316348 4.6306681 Standard basis: 6-31G(d,p) (6D, 7F) 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.3607271515 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 off. 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: "chk.chk" B after Tr= 0.000092 -0.000068 -0.000006 Rot= 1.000000 0.000002 0.000002 0.000011 Ang= 0.00 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=43473599. 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) = -214.181100885 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000054140 -0.000019779 -0.000000172 2 6 0.001596781 0.002256341 0.003920208 3 1 -0.000664322 -0.000078830 -0.001115626 4 1 -0.000654076 -0.000931430 -0.000629689 5 1 0.000143588 -0.000635015 -0.001123348 6 6 0.001619089 -0.004508988 0.000003253 7 1 -0.000662078 0.001008379 0.000491889 8 1 -0.000662258 0.001008260 -0.000492177 9 1 0.000148600 0.001296265 0.000000014 10 6 0.001600859 0.002252312 -0.003920786 11 1 -0.000658348 -0.000928380 0.000629809 12 1 -0.000660080 -0.000077150 0.001118433 13 1 0.000143378 -0.000639637 0.001120589 14 6 -0.004855374 0.000020649 -0.000002582 15 1 0.001170214 0.000554127 0.000000721 16 1 0.001169953 -0.000287872 -0.000484444 17 1 0.001169935 -0.000289253 0.000483908 ------------------------------------------------------------------- Cartesian Forces: Max 0.004855374 RMS 0.001487424 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001345274 RMS 0.000777665 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= -6.66D-03 DEPred=-6.83D-03 R= 9.74D-01 TightC=F SS= 1.41D+00 RLast= 1.87D-01 DXNew= 5.0454D-01 5.6074D-01 Trust test= 9.74D-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 0.05168 Eigenvalues --- 0.05172 0.05175 0.06071 0.06071 0.06071 Eigenvalues --- 0.06072 0.06074 0.06074 0.06076 0.06076 Eigenvalues --- 0.14613 0.14614 0.15689 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.35319 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 0.38496 RFO step: Lambda=-2.90879288D-04 EMin= 7.65814175D-03 Quartic linear search produced a step of 0.03699. Iteration 1 RMS(Cart)= 0.00517516 RMS(Int)= 0.00004410 Iteration 2 RMS(Cart)= 0.00004652 RMS(Int)= 0.00002187 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002187 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84395 0.00129 0.00244 0.00284 0.00528 2.84923 R2 2.84410 0.00128 0.00245 0.00280 0.00525 2.84935 R3 2.84395 0.00129 0.00244 0.00284 0.00528 2.84923 R4 2.84379 0.00135 0.00244 0.00301 0.00544 2.84923 R5 2.06021 0.00015 0.00141 -0.00011 0.00130 2.06152 R6 2.06013 0.00014 0.00141 -0.00012 0.00129 2.06142 R7 2.06015 0.00015 0.00141 -0.00012 0.00130 2.06144 R8 2.06018 0.00015 0.00141 -0.00010 0.00131 2.06149 R9 2.06018 0.00015 0.00141 -0.00010 0.00131 2.06149 R10 2.06013 0.00015 0.00141 -0.00011 0.00130 2.06143 R11 2.06013 0.00014 0.00141 -0.00012 0.00129 2.06142 R12 2.06021 0.00015 0.00141 -0.00011 0.00130 2.06151 R13 2.06015 0.00015 0.00141 -0.00012 0.00130 2.06144 R14 2.06016 0.00014 0.00141 -0.00014 0.00127 2.06143 R15 2.06014 0.00014 0.00141 -0.00013 0.00128 2.06142 R16 2.06014 0.00014 0.00141 -0.00013 0.00128 2.06142 A1 1.91084 0.00000 0.00001 -0.00001 0.00000 1.91084 A2 1.91072 0.00000 0.00000 0.00000 0.00001 1.91072 A3 1.91038 0.00000 -0.00001 -0.00001 -0.00002 1.91035 A4 1.91085 0.00000 0.00001 -0.00001 0.00000 1.91084 A5 1.91064 0.00000 0.00000 0.00005 0.00005 1.91068 A6 1.91038 0.00000 -0.00001 -0.00001 -0.00002 1.91035 A7 1.90960 -0.00133 -0.00004 -0.00861 -0.00869 1.90092 A8 1.90982 -0.00133 -0.00003 -0.00861 -0.00868 1.90114 A9 1.91019 -0.00133 -0.00002 -0.00862 -0.00867 1.90152 A10 1.91142 0.00133 0.00003 0.00859 0.00858 1.92000 A11 1.91136 0.00133 0.00003 0.00858 0.00857 1.91993 A12 1.91141 0.00133 0.00003 0.00863 0.00861 1.92002 A13 1.91006 -0.00134 -0.00002 -0.00866 -0.00872 1.90134 A14 1.91007 -0.00134 -0.00002 -0.00866 -0.00873 1.90134 A15 1.90978 -0.00133 -0.00003 -0.00857 -0.00864 1.90114 A16 1.91105 0.00133 0.00002 0.00856 0.00853 1.91958 A17 1.91142 0.00134 0.00003 0.00865 0.00864 1.92006 A18 1.91142 0.00134 0.00003 0.00865 0.00864 1.92006 A19 1.90983 -0.00133 -0.00003 -0.00862 -0.00868 1.90114 A20 1.90960 -0.00133 -0.00004 -0.00861 -0.00869 1.90091 A21 1.91018 -0.00133 -0.00002 -0.00861 -0.00867 1.90151 A22 1.91142 0.00133 0.00003 0.00859 0.00858 1.92000 A23 1.91140 0.00133 0.00003 0.00863 0.00861 1.92002 A24 1.91136 0.00133 0.00003 0.00858 0.00857 1.91993 A25 1.90942 -0.00133 -0.00004 -0.00859 -0.00868 1.90074 A26 1.90960 -0.00133 -0.00004 -0.00861 -0.00868 1.90092 A27 1.90961 -0.00133 -0.00004 -0.00861 -0.00869 1.90092 A28 1.91180 0.00133 0.00004 0.00860 0.00860 1.92040 A29 1.91180 0.00133 0.00004 0.00860 0.00860 1.92040 A30 1.91157 0.00133 0.00003 0.00854 0.00854 1.92011 D1 3.14014 0.00000 0.00002 0.00058 0.00059 3.14073 D2 -1.04882 0.00000 0.00001 0.00057 0.00059 -1.04823 D3 1.04575 0.00000 0.00002 0.00060 0.00062 1.04637 D4 1.04530 0.00000 0.00000 0.00059 0.00060 1.04590 D5 3.13953 0.00000 0.00000 0.00059 0.00059 3.14012 D6 -1.04908 0.00001 0.00000 0.00062 0.00062 -1.04846 D7 -1.04867 0.00001 0.00002 0.00062 0.00064 -1.04804 D8 1.04555 0.00001 0.00001 0.00062 0.00063 1.04618 D9 3.14013 0.00001 0.00002 0.00064 0.00066 3.14079 D10 1.04669 0.00000 0.00000 0.00008 0.00008 1.04677 D11 3.14090 0.00000 -0.00001 -0.00003 -0.00004 3.14086 D12 -1.04780 0.00000 -0.00001 0.00002 0.00002 -1.04778 D13 3.14145 0.00000 0.00001 0.00007 0.00008 3.14153 D14 -1.04753 0.00000 0.00000 -0.00004 -0.00004 -1.04757 D15 1.04696 0.00000 0.00001 0.00001 0.00002 1.04698 D16 -1.04752 0.00000 0.00000 0.00007 0.00008 -1.04744 D17 1.04669 0.00000 0.00000 -0.00004 -0.00004 1.04664 D18 3.14118 0.00000 0.00000 0.00002 0.00002 3.14119 D19 -3.14149 0.00000 0.00001 -0.00003 -0.00002 -3.14150 D20 -1.04726 0.00000 0.00001 -0.00003 -0.00002 -1.04728 D21 1.04713 0.00000 0.00001 -0.00006 -0.00005 1.04708 D22 1.04686 0.00000 0.00000 -0.00001 -0.00001 1.04685 D23 3.14109 0.00000 -0.00001 -0.00001 -0.00002 3.14107 D24 -1.04771 0.00000 -0.00001 -0.00004 -0.00005 -1.04776 D25 -1.04751 0.00000 0.00000 -0.00005 -0.00006 -1.04757 D26 1.04672 0.00000 -0.00001 -0.00006 -0.00006 1.04665 D27 3.14110 0.00000 -0.00001 -0.00008 -0.00009 3.14101 D28 1.04683 0.00000 -0.00001 -0.00006 -0.00006 1.04676 D29 3.14128 0.00000 0.00000 -0.00003 -0.00003 3.14124 D30 -1.04762 0.00000 -0.00001 -0.00009 -0.00009 -1.04771 D31 3.14133 0.00000 0.00000 -0.00005 -0.00005 3.14127 D32 -1.04741 0.00000 0.00000 -0.00002 -0.00002 -1.04744 D33 1.04688 0.00000 0.00000 -0.00008 -0.00008 1.04679 D34 -1.04735 0.00000 0.00000 -0.00005 -0.00004 -1.04740 D35 1.04709 0.00000 0.00000 -0.00002 -0.00001 1.04708 D36 3.14138 0.00000 0.00000 -0.00007 -0.00007 3.14131 Item Value Threshold Converged? Maximum Force 0.001345 0.000450 NO RMS Force 0.000778 0.000300 NO Maximum Displacement 0.012782 0.001800 NO RMS Displacement 0.005202 0.001200 NO Predicted change in Energy=-1.521613D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.638506 -1.386980 -0.000001 2 6 0 -0.136180 -0.676097 1.231103 3 1 0 -0.503974 0.350893 1.221242 4 1 0 -0.505816 -1.196442 2.115739 5 1 0 0.954645 -0.681910 1.223201 6 6 0 -0.136183 -2.808656 0.000056 7 1 0 -0.504495 -3.314263 0.893786 8 1 0 -0.505117 -3.314555 -0.893252 9 1 0 0.954631 -2.798512 -0.000325 10 6 0 -0.136111 -0.676166 -1.231116 11 1 0 -0.504527 -1.197384 -2.115748 12 1 0 -0.505072 0.350412 -1.222045 13 1 0 0.954715 -0.680740 -1.222437 14 6 0 -2.146256 -1.386607 -0.000043 15 1 0 -2.499428 -0.354499 0.000246 16 1 0 -2.499969 -1.902311 -0.893859 17 1 0 -2.500020 -1.902829 0.893452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.507747 0.000000 3 H 2.128318 1.090908 0.000000 4 H 2.128443 1.090858 1.787281 0.000000 5 H 2.128727 1.090869 1.787248 1.787264 0.000000 6 C 1.507810 2.462373 3.407245 2.685513 2.684965 7 H 2.128670 2.685024 3.679755 2.445064 3.027686 8 H 2.128670 3.407412 4.231619 3.679732 3.679823 9 H 2.128499 2.685317 3.679471 3.029400 2.444794 10 C 1.507747 2.462219 2.684070 3.407170 2.685787 11 H 2.128446 3.407173 3.678677 4.231487 3.680146 12 H 2.128315 2.684723 2.443287 3.678799 3.029140 13 H 2.128727 2.685131 3.027145 3.680016 2.445638 14 C 1.507749 2.461899 2.684685 2.683978 3.407126 15 H 2.128155 2.683911 2.443409 3.026329 3.678782 16 H 2.128284 3.406840 3.678937 3.678665 4.231510 17 H 2.128284 2.684515 3.028351 2.443322 3.678871 6 7 8 9 10 6 C 0.000000 7 H 1.090893 0.000000 8 H 1.090892 1.787038 0.000000 9 H 1.090861 1.787312 1.787311 0.000000 10 C 2.462376 3.407415 2.685408 2.684942 0.000000 11 H 2.684865 3.679467 2.444772 3.027832 1.090859 12 H 3.407245 4.231617 3.679685 3.679545 1.090906 13 H 2.685623 3.680100 3.029266 2.445100 1.090869 14 C 2.462238 2.685175 2.684798 3.407194 2.461900 15 H 3.407024 3.679453 3.679340 4.231279 2.684212 16 H 2.684777 3.028399 2.444150 3.679108 2.684213 17 H 2.684475 2.444232 3.027362 3.679090 3.406840 11 12 13 14 15 11 H 0.000000 12 H 1.787282 0.000000 13 H 1.787264 1.787247 0.000000 14 C 2.684638 2.684028 3.407126 0.000000 15 H 3.027790 2.443021 3.678653 1.090861 0.000000 16 H 2.443711 3.026893 3.679000 1.090858 1.787496 17 H 3.678985 3.678619 4.231510 1.090857 1.787496 16 17 16 H 0.000000 17 H 1.787311 0.000000 Symmetry turned off by external request. Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6255286 4.6249913 4.6241664 Standard basis: 6-31G(d,p) (6D, 7F) 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.2126050455 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 off. 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: "chk.chk" B after Tr= 0.000054 -0.000024 -0.000011 Rot= 1.000000 0.000004 0.000004 0.000008 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=43473599. 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) = -214.181263424 A.U. after 7 cycles NFock= 7 Conv=0.95D-09 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000021317 -0.000006112 0.000000067 2 6 0.000455856 0.000653103 0.001130339 3 1 0.000133723 -0.000430701 -0.000022753 4 1 0.000140959 0.000192679 -0.000384061 5 1 -0.000452391 -0.000009958 -0.000025217 6 6 0.000463696 -0.001306819 0.000001951 7 1 0.000142403 0.000235838 -0.000365245 8 1 0.000143461 0.000236031 0.000364124 9 1 -0.000456280 0.000041682 0.000000659 10 6 0.000458233 0.000650646 -0.001130826 11 1 0.000136966 0.000195452 0.000384251 12 1 0.000137511 -0.000428930 0.000025104 13 1 -0.000452497 -0.000014019 0.000022880 14 6 -0.001405631 -0.000003712 -0.000001643 15 1 0.000182646 -0.000421276 -0.000000203 16 1 0.000175127 0.000207846 0.000359745 17 1 0.000174900 0.000208252 -0.000359169 ------------------------------------------------------------------- Cartesian Forces: Max 0.001405631 RMS 0.000447121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000872956 RMS 0.000257178 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= -1.63D-04 DEPred=-1.52D-04 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 4.39D-02 DXNew= 8.4853D-01 1.3171D-01 Trust test= 1.07D+00 RLast= 4.39D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00766 0.00766 0.00766 0.00766 0.05168 Eigenvalues --- 0.05172 0.05175 0.06160 0.06160 0.06161 Eigenvalues --- 0.06161 0.06163 0.06163 0.06165 0.06165 Eigenvalues --- 0.14425 0.14615 0.14620 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.34007 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 0.40686 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-9.43764079D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.06324 -0.06324 Iteration 1 RMS(Cart)= 0.00086886 RMS(Int)= 0.00000156 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000154 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84923 0.00085 0.00033 0.00265 0.00298 2.85221 R2 2.84935 0.00085 0.00033 0.00262 0.00295 2.85230 R3 2.84923 0.00085 0.00033 0.00265 0.00298 2.85221 R4 2.84923 0.00087 0.00034 0.00270 0.00304 2.85228 R5 2.06152 -0.00045 0.00008 -0.00121 -0.00112 2.06039 R6 2.06142 -0.00045 0.00008 -0.00121 -0.00112 2.06030 R7 2.06144 -0.00045 0.00008 -0.00121 -0.00112 2.06032 R8 2.06149 -0.00046 0.00008 -0.00122 -0.00114 2.06035 R9 2.06149 -0.00046 0.00008 -0.00122 -0.00114 2.06035 R10 2.06143 -0.00046 0.00008 -0.00123 -0.00114 2.06028 R11 2.06142 -0.00045 0.00008 -0.00121 -0.00113 2.06030 R12 2.06151 -0.00045 0.00008 -0.00121 -0.00112 2.06039 R13 2.06144 -0.00045 0.00008 -0.00121 -0.00112 2.06032 R14 2.06143 -0.00046 0.00008 -0.00122 -0.00114 2.06029 R15 2.06142 -0.00045 0.00008 -0.00121 -0.00112 2.06030 R16 2.06142 -0.00045 0.00008 -0.00120 -0.00112 2.06030 A1 1.91084 0.00000 0.00000 -0.00003 -0.00003 1.91081 A2 1.91072 0.00000 0.00000 0.00000 0.00000 1.91072 A3 1.91035 0.00000 0.00000 -0.00001 -0.00001 1.91034 A4 1.91084 0.00000 0.00000 -0.00003 -0.00004 1.91081 A5 1.91068 0.00001 0.00000 0.00009 0.00010 1.91078 A6 1.91035 0.00000 0.00000 -0.00001 -0.00002 1.91034 A7 1.90092 -0.00003 -0.00055 -0.00012 -0.00067 1.90025 A8 1.90114 -0.00003 -0.00055 -0.00012 -0.00067 1.90047 A9 1.90152 -0.00003 -0.00055 -0.00013 -0.00069 1.90083 A10 1.92000 0.00003 0.00054 0.00013 0.00067 1.92067 A11 1.91993 0.00003 0.00054 0.00012 0.00066 1.92059 A12 1.92002 0.00003 0.00054 0.00011 0.00065 1.92067 A13 1.90134 -0.00003 -0.00055 -0.00008 -0.00063 1.90071 A14 1.90134 -0.00003 -0.00055 -0.00008 -0.00063 1.90071 A15 1.90114 -0.00005 -0.00055 -0.00027 -0.00082 1.90032 A16 1.91958 0.00003 0.00054 0.00013 0.00067 1.92025 A17 1.92006 0.00004 0.00055 0.00014 0.00068 1.92074 A18 1.92006 0.00004 0.00055 0.00014 0.00068 1.92074 A19 1.90114 -0.00003 -0.00055 -0.00012 -0.00067 1.90047 A20 1.90091 -0.00003 -0.00055 -0.00012 -0.00067 1.90024 A21 1.90151 -0.00003 -0.00055 -0.00013 -0.00068 1.90083 A22 1.92000 0.00003 0.00054 0.00013 0.00067 1.92067 A23 1.92002 0.00003 0.00054 0.00011 0.00065 1.92067 A24 1.91993 0.00003 0.00054 0.00012 0.00066 1.92059 A25 1.90074 -0.00005 -0.00055 -0.00023 -0.00078 1.89996 A26 1.90092 -0.00003 -0.00055 -0.00008 -0.00064 1.90028 A27 1.90092 -0.00003 -0.00055 -0.00008 -0.00064 1.90028 A28 1.92040 0.00003 0.00054 0.00012 0.00066 1.92106 A29 1.92040 0.00003 0.00054 0.00012 0.00066 1.92106 A30 1.92011 0.00003 0.00054 0.00015 0.00069 1.92080 D1 3.14073 0.00000 0.00004 0.00013 0.00016 3.14090 D2 -1.04823 0.00000 0.00004 0.00015 0.00018 -1.04805 D3 1.04637 0.00000 0.00004 0.00013 0.00017 1.04654 D4 1.04590 0.00000 0.00004 0.00019 0.00023 1.04612 D5 3.14012 0.00000 0.00004 0.00021 0.00025 3.14036 D6 -1.04846 0.00000 0.00004 0.00019 0.00023 -1.04823 D7 -1.04804 0.00000 0.00004 0.00021 0.00025 -1.04779 D8 1.04618 0.00001 0.00004 0.00023 0.00027 1.04646 D9 3.14079 0.00000 0.00004 0.00022 0.00026 3.14105 D10 1.04677 0.00000 0.00000 0.00003 0.00004 1.04681 D11 3.14086 0.00000 0.00000 0.00010 0.00010 3.14096 D12 -1.04778 0.00000 0.00000 0.00007 0.00007 -1.04771 D13 3.14153 0.00000 0.00001 -0.00001 0.00000 3.14153 D14 -1.04757 0.00000 0.00000 0.00006 0.00006 -1.04751 D15 1.04698 0.00000 0.00000 0.00003 0.00003 1.04701 D16 -1.04744 0.00000 0.00000 0.00001 0.00002 -1.04742 D17 1.04664 0.00000 0.00000 0.00008 0.00008 1.04673 D18 3.14119 0.00000 0.00000 0.00005 0.00005 3.14124 D19 -3.14150 0.00000 0.00000 0.00016 0.00016 -3.14134 D20 -1.04728 0.00000 0.00000 0.00018 0.00018 -1.04710 D21 1.04708 0.00000 0.00000 0.00018 0.00018 1.04725 D22 1.04685 0.00000 0.00000 0.00023 0.00023 1.04707 D23 3.14107 0.00001 0.00000 0.00025 0.00024 3.14131 D24 -1.04776 0.00001 0.00000 0.00024 0.00024 -1.04752 D25 -1.04757 0.00000 0.00000 0.00014 0.00014 -1.04743 D26 1.04665 0.00000 0.00000 0.00016 0.00016 1.04681 D27 3.14101 0.00000 -0.00001 0.00016 0.00015 3.14116 D28 1.04676 0.00000 0.00000 0.00001 0.00000 1.04677 D29 3.14124 0.00000 0.00000 -0.00004 -0.00004 3.14120 D30 -1.04771 0.00000 -0.00001 0.00005 0.00004 -1.04767 D31 3.14127 0.00000 0.00000 0.00001 0.00001 3.14128 D32 -1.04744 0.00000 0.00000 -0.00003 -0.00003 -1.04747 D33 1.04679 0.00000 -0.00001 0.00006 0.00005 1.04685 D34 -1.04740 0.00000 0.00000 0.00002 0.00002 -1.04738 D35 1.04708 0.00000 0.00000 -0.00002 -0.00002 1.04706 D36 3.14131 0.00000 0.00000 0.00007 0.00006 3.14137 Item Value Threshold Converged? Maximum Force 0.000873 0.000450 NO RMS Force 0.000257 0.000300 YES Maximum Displacement 0.003095 0.001800 NO RMS Displacement 0.000869 0.001200 YES Predicted change in Energy=-8.470421D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.638533 -1.387016 -0.000001 2 6 0 -0.135684 -0.675386 1.232389 3 1 0 -0.503793 0.350854 1.222001 4 1 0 -0.505271 -1.196060 2.116118 5 1 0 0.954539 -0.681380 1.223737 6 6 0 -0.135615 -2.810140 0.000076 7 1 0 -0.504046 -3.314907 0.893499 8 1 0 -0.504564 -3.315188 -0.892973 9 1 0 0.954584 -2.799054 -0.000242 10 6 0 -0.135587 -0.675482 -1.232406 11 1 0 -0.504282 -1.196805 -2.116125 12 1 0 -0.504520 0.350468 -1.222628 13 1 0 0.954636 -0.680602 -1.223164 14 6 0 -2.147893 -1.386574 -0.000060 15 1 0 -2.500019 -0.354745 0.000203 16 1 0 -2.500771 -1.902074 -0.893597 17 1 0 -2.500844 -1.902554 0.893171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509324 0.000000 3 H 2.128764 1.090312 0.000000 4 H 2.128892 1.090262 1.786726 0.000000 5 H 2.129163 1.090274 1.786685 1.786696 0.000000 6 C 1.509373 2.464907 3.408891 2.686918 2.686522 7 H 2.129130 2.686561 3.680451 2.446285 3.028530 8 H 2.129130 3.409075 4.232373 3.680398 3.680542 9 H 2.128820 2.686639 3.680036 3.029809 2.445950 10 C 1.509324 2.464795 2.685713 3.408853 2.687201 11 H 2.128893 3.408855 3.679448 4.232243 3.680829 12 H 2.128762 2.686172 2.444629 3.679534 3.029565 13 H 2.129163 2.686739 3.028159 3.680737 2.446901 14 C 1.509360 2.464489 2.686104 2.685649 3.408822 15 H 2.128547 2.685363 2.444500 3.027198 3.679361 16 H 2.128786 3.408551 3.679588 3.679519 4.232301 17 H 2.128787 2.686074 3.028892 2.444799 3.679703 6 7 8 9 10 6 C 0.000000 7 H 1.090292 0.000000 8 H 1.090291 1.786472 0.000000 9 H 1.090255 1.786751 1.786750 0.000000 10 C 2.464909 3.409076 2.686895 2.686310 0.000000 11 H 2.686461 3.680244 2.446149 3.028606 1.090263 12 H 3.408891 4.232372 3.680449 3.680041 1.090312 13 H 2.686986 3.680704 3.029742 2.446095 1.090274 14 C 2.464915 2.686848 2.686518 3.408881 2.464488 15 H 3.408720 3.680278 3.680194 4.231895 2.685653 16 H 2.686485 3.029311 2.445758 3.679964 2.685780 17 H 2.686194 2.445802 3.028362 3.679930 3.408551 11 12 13 14 15 11 H 0.000000 12 H 1.786727 0.000000 13 H 1.786697 1.786684 0.000000 14 C 2.686113 2.685640 3.408822 0.000000 15 H 3.028346 2.444311 3.679327 1.090258 0.000000 16 H 2.444985 3.027743 3.679735 1.090262 1.786927 17 H 3.679702 3.679405 4.232302 1.090262 1.786926 16 17 16 H 0.000000 17 H 1.786768 0.000000 Symmetry turned off by external request. Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6184066 4.6178904 4.6171060 Standard basis: 6-31G(d,p) (6D, 7F) 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0936876321 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 off. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 6.01D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000016 -0.000023 -0.000006 Rot= 1.000000 0.000002 0.000002 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=43473599. 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) = -214.181272570 A.U. after 6 cycles NFock= 6 Conv=0.54D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000002310 -0.000004142 0.000000135 2 6 0.000030845 0.000051677 0.000085453 3 1 0.000018674 -0.000064008 0.000000132 4 1 0.000022691 0.000030084 -0.000055645 5 1 -0.000068040 0.000003182 -0.000001298 6 6 0.000038903 -0.000097065 0.000000881 7 1 0.000024398 0.000032851 -0.000054994 8 1 0.000025447 0.000033111 0.000054113 9 1 -0.000065234 0.000002315 0.000000660 10 6 0.000031983 0.000050543 -0.000085758 11 1 0.000020468 0.000031712 0.000055798 12 1 0.000020832 -0.000063008 0.000001175 13 1 -0.000068157 0.000000791 -0.000000032 14 6 -0.000110424 -0.000000759 -0.000000800 15 1 0.000022267 -0.000065114 -0.000000487 16 1 0.000026546 0.000028499 0.000053913 17 1 0.000026491 0.000029330 -0.000053244 ------------------------------------------------------------------- Cartesian Forces: Max 0.000110424 RMS 0.000044146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000067674 RMS 0.000026884 Search for a local minimum. Step number 4 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -9.15D-06 DEPred=-8.47D-06 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 7.93D-03 DXNew= 8.4853D-01 2.3783D-02 Trust test= 1.08D+00 RLast= 7.93D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00765 0.00766 0.00766 0.00766 0.05169 Eigenvalues --- 0.05172 0.05176 0.06167 0.06167 0.06167 Eigenvalues --- 0.06168 0.06170 0.06170 0.06171 0.06173 Eigenvalues --- 0.14471 0.14615 0.14631 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.33752 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 0.37564 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.00695582D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.09403 -0.09948 0.00545 Iteration 1 RMS(Cart)= 0.00009803 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85221 0.00003 0.00025 -0.00011 0.00014 2.85235 R2 2.85230 0.00003 0.00025 -0.00010 0.00014 2.85245 R3 2.85221 0.00003 0.00025 -0.00011 0.00014 2.85235 R4 2.85228 0.00004 0.00026 -0.00011 0.00015 2.85242 R5 2.06039 -0.00007 -0.00011 -0.00007 -0.00019 2.06020 R6 2.06030 -0.00007 -0.00011 -0.00007 -0.00019 2.06011 R7 2.06032 -0.00007 -0.00011 -0.00007 -0.00019 2.06013 R8 2.06035 -0.00007 -0.00011 -0.00007 -0.00019 2.06017 R9 2.06035 -0.00007 -0.00011 -0.00007 -0.00019 2.06017 R10 2.06028 -0.00007 -0.00011 -0.00007 -0.00019 2.06010 R11 2.06030 -0.00007 -0.00011 -0.00007 -0.00019 2.06011 R12 2.06039 -0.00007 -0.00011 -0.00007 -0.00019 2.06020 R13 2.06032 -0.00007 -0.00011 -0.00007 -0.00019 2.06013 R14 2.06029 -0.00007 -0.00011 -0.00007 -0.00018 2.06010 R15 2.06030 -0.00007 -0.00011 -0.00007 -0.00019 2.06011 R16 2.06030 -0.00007 -0.00011 -0.00007 -0.00019 2.06011 A1 1.91081 0.00000 0.00000 0.00001 0.00000 1.91081 A2 1.91072 0.00000 0.00000 0.00001 0.00001 1.91073 A3 1.91034 0.00000 0.00000 -0.00001 -0.00001 1.91032 A4 1.91081 0.00000 0.00000 0.00001 0.00000 1.91081 A5 1.91078 0.00000 0.00001 0.00000 0.00001 1.91079 A6 1.91034 0.00000 0.00000 -0.00001 -0.00001 1.91032 A7 1.90025 0.00000 -0.00002 -0.00002 -0.00003 1.90021 A8 1.90047 0.00000 -0.00002 -0.00003 -0.00004 1.90043 A9 1.90083 0.00000 -0.00002 -0.00002 -0.00003 1.90080 A10 1.92067 0.00000 0.00002 0.00002 0.00004 1.92071 A11 1.92059 0.00000 0.00002 0.00002 0.00003 1.92062 A12 1.92067 0.00000 0.00001 0.00002 0.00003 1.92070 A13 1.90071 0.00000 -0.00001 -0.00003 -0.00004 1.90067 A14 1.90071 0.00000 -0.00001 -0.00003 -0.00004 1.90067 A15 1.90032 0.00000 -0.00003 0.00001 -0.00002 1.90030 A16 1.92025 0.00000 0.00002 0.00002 0.00004 1.92029 A17 1.92074 0.00000 0.00002 0.00002 0.00003 1.92078 A18 1.92074 0.00000 0.00002 0.00002 0.00003 1.92078 A19 1.90047 0.00000 -0.00002 -0.00003 -0.00004 1.90043 A20 1.90024 0.00000 -0.00002 -0.00001 -0.00003 1.90021 A21 1.90083 0.00000 -0.00002 -0.00002 -0.00003 1.90080 A22 1.92067 0.00000 0.00002 0.00002 0.00004 1.92071 A23 1.92067 0.00000 0.00001 0.00002 0.00003 1.92071 A24 1.92059 0.00000 0.00002 0.00002 0.00003 1.92062 A25 1.89996 0.00000 -0.00003 -0.00001 -0.00004 1.89992 A26 1.90028 0.00000 -0.00001 -0.00004 -0.00006 1.90023 A27 1.90028 0.00000 -0.00001 -0.00004 -0.00006 1.90023 A28 1.92106 0.00000 0.00002 0.00003 0.00005 1.92111 A29 1.92106 0.00000 0.00001 0.00003 0.00005 1.92110 A30 1.92080 0.00000 0.00002 0.00004 0.00006 1.92086 D1 3.14090 0.00000 0.00001 0.00011 0.00012 3.14102 D2 -1.04805 0.00000 0.00001 0.00011 0.00012 -1.04792 D3 1.04654 0.00000 0.00001 0.00011 0.00012 1.04666 D4 1.04612 0.00000 0.00002 0.00009 0.00011 1.04623 D5 3.14036 0.00000 0.00002 0.00009 0.00011 3.14048 D6 -1.04823 0.00000 0.00002 0.00009 0.00011 -1.04812 D7 -1.04779 0.00000 0.00002 0.00011 0.00013 -1.04766 D8 1.04646 0.00000 0.00002 0.00011 0.00013 1.04659 D9 3.14105 0.00000 0.00002 0.00011 0.00013 3.14117 D10 1.04681 0.00000 0.00000 0.00005 0.00006 1.04686 D11 3.14096 0.00000 0.00001 0.00004 0.00005 3.14101 D12 -1.04771 0.00000 0.00001 0.00005 0.00005 -1.04766 D13 3.14153 0.00000 0.00000 0.00007 0.00007 -3.14159 D14 -1.04751 0.00000 0.00001 0.00006 0.00007 -1.04744 D15 1.04701 0.00000 0.00000 0.00007 0.00007 1.04708 D16 -1.04742 0.00000 0.00000 0.00006 0.00006 -1.04736 D17 1.04673 0.00000 0.00001 0.00005 0.00006 1.04678 D18 3.14124 0.00000 0.00000 0.00006 0.00006 3.14130 D19 -3.14134 0.00000 0.00002 0.00013 0.00014 -3.14120 D20 -1.04710 0.00000 0.00002 0.00012 0.00014 -1.04696 D21 1.04725 0.00000 0.00002 0.00013 0.00015 1.04740 D22 1.04707 0.00000 0.00002 0.00011 0.00013 1.04720 D23 3.14131 0.00000 0.00002 0.00011 0.00013 3.14144 D24 -1.04752 0.00000 0.00002 0.00011 0.00013 -1.04739 D25 -1.04743 0.00000 0.00001 0.00011 0.00012 -1.04731 D26 1.04681 0.00000 0.00002 0.00011 0.00012 1.04693 D27 3.14116 0.00000 0.00001 0.00011 0.00013 3.14129 D28 1.04677 0.00000 0.00000 0.00004 0.00004 1.04681 D29 3.14120 0.00000 0.00000 0.00004 0.00004 3.14124 D30 -1.04767 0.00000 0.00000 0.00004 0.00004 -1.04763 D31 3.14128 0.00000 0.00000 0.00004 0.00004 3.14133 D32 -1.04747 0.00000 0.00000 0.00005 0.00004 -1.04742 D33 1.04685 0.00000 0.00001 0.00004 0.00005 1.04689 D34 -1.04738 0.00000 0.00000 0.00004 0.00005 -1.04733 D35 1.04706 0.00000 0.00000 0.00005 0.00005 1.04710 D36 3.14137 0.00000 0.00001 0.00004 0.00005 3.14142 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.000272 0.001800 YES RMS Displacement 0.000098 0.001200 YES Predicted change in Energy=-8.747990D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5093 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5094 -DE/DX = 0.0 ! ! R3 R(1,10) 1.5093 -DE/DX = 0.0 ! ! R4 R(1,14) 1.5094 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0903 -DE/DX = -0.0001 ! ! R6 R(2,4) 1.0903 -DE/DX = -0.0001 ! ! R7 R(2,5) 1.0903 -DE/DX = -0.0001 ! ! R8 R(6,7) 1.0903 -DE/DX = -0.0001 ! ! R9 R(6,8) 1.0903 -DE/DX = -0.0001 ! ! R10 R(6,9) 1.0903 -DE/DX = -0.0001 ! ! R11 R(10,11) 1.0903 -DE/DX = -0.0001 ! ! R12 R(10,12) 1.0903 -DE/DX = -0.0001 ! ! R13 R(10,13) 1.0903 -DE/DX = -0.0001 ! ! R14 R(14,15) 1.0903 -DE/DX = -0.0001 ! ! R15 R(14,16) 1.0903 -DE/DX = -0.0001 ! ! R16 R(14,17) 1.0903 -DE/DX = -0.0001 ! ! A1 A(2,1,6) 109.4812 -DE/DX = 0.0 ! ! A2 A(2,1,10) 109.4764 -DE/DX = 0.0 ! ! A3 A(2,1,14) 109.4544 -DE/DX = 0.0 ! ! A4 A(6,1,10) 109.4813 -DE/DX = 0.0 ! ! A5 A(6,1,14) 109.4797 -DE/DX = 0.0 ! ! A6 A(10,1,14) 109.4543 -DE/DX = 0.0 ! ! A7 A(1,2,3) 108.876 -DE/DX = 0.0 ! ! A8 A(1,2,4) 108.8889 -DE/DX = 0.0 ! ! A9 A(1,2,5) 108.9095 -DE/DX = 0.0 ! ! A10 A(3,2,4) 110.0462 -DE/DX = 0.0 ! ! A11 A(3,2,5) 110.0415 -DE/DX = 0.0 ! ! A12 A(4,2,5) 110.0463 -DE/DX = 0.0 ! ! A13 A(1,6,7) 108.9025 -DE/DX = 0.0 ! ! A14 A(1,6,8) 108.9025 -DE/DX = 0.0 ! ! A15 A(1,6,9) 108.8804 -DE/DX = 0.0 ! ! A16 A(7,6,8) 110.0223 -DE/DX = 0.0 ! ! A17 A(7,6,9) 110.0505 -DE/DX = 0.0 ! ! A18 A(8,6,9) 110.0505 -DE/DX = 0.0 ! ! A19 A(1,10,11) 108.889 -DE/DX = 0.0 ! ! A20 A(1,10,12) 108.8759 -DE/DX = 0.0 ! ! A21 A(1,10,13) 108.9095 -DE/DX = 0.0 ! ! A22 A(11,10,12) 110.0462 -DE/DX = 0.0 ! ! A23 A(11,10,13) 110.0463 -DE/DX = 0.0 ! ! A24 A(12,10,13) 110.0415 -DE/DX = 0.0 ! ! A25 A(1,14,15) 108.8597 -DE/DX = 0.0 ! ! A26 A(1,14,16) 108.8782 -DE/DX = 0.0 ! ! A27 A(1,14,17) 108.8783 -DE/DX = 0.0 ! ! A28 A(15,14,16) 110.0686 -DE/DX = 0.0 ! ! A29 A(15,14,17) 110.0686 -DE/DX = 0.0 ! ! A30 A(16,14,17) 110.0538 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 179.9601 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -60.0487 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 59.9625 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 59.9385 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 179.9297 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -60.0592 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -60.0337 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 59.9575 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) 179.9686 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 59.9776 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) 179.9636 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) -60.0294 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -180.0037 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) -60.0178 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) 59.9893 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) -60.013 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) 59.9729 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) 179.98 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) -179.9856 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -59.9944 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 60.0032 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 59.9929 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) 179.984 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -60.0184 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -60.0134 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 59.9778 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) 179.9754 -DE/DX = 0.0 ! ! D28 D(2,1,14,15) 59.9752 -DE/DX = 0.0 ! ! D29 D(2,1,14,16) 179.9776 -DE/DX = 0.0 ! ! D30 D(2,1,14,17) -60.0271 -DE/DX = 0.0 ! ! D31 D(6,1,14,15) 179.9823 -DE/DX = 0.0 ! ! D32 D(6,1,14,16) -60.0154 -DE/DX = 0.0 ! ! D33 D(6,1,14,17) 59.98 -DE/DX = 0.0 ! ! D34 D(10,1,14,15) -60.0105 -DE/DX = 0.0 ! ! D35 D(10,1,14,16) 59.9918 -DE/DX = 0.0 ! ! D36 D(10,1,14,17) 179.9872 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.638533 -1.387016 -0.000001 2 6 0 -0.135684 -0.675386 1.232389 3 1 0 -0.503793 0.350854 1.222001 4 1 0 -0.505271 -1.196060 2.116118 5 1 0 0.954539 -0.681380 1.223737 6 6 0 -0.135615 -2.810140 0.000076 7 1 0 -0.504046 -3.314907 0.893499 8 1 0 -0.504564 -3.315188 -0.892973 9 1 0 0.954584 -2.799054 -0.000242 10 6 0 -0.135587 -0.675482 -1.232406 11 1 0 -0.504282 -1.196805 -2.116125 12 1 0 -0.504520 0.350468 -1.222628 13 1 0 0.954636 -0.680602 -1.223164 14 6 0 -2.147893 -1.386574 -0.000060 15 1 0 -2.500019 -0.354745 0.000203 16 1 0 -2.500771 -1.902074 -0.893597 17 1 0 -2.500844 -1.902554 0.893171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509324 0.000000 3 H 2.128764 1.090312 0.000000 4 H 2.128892 1.090262 1.786726 0.000000 5 H 2.129163 1.090274 1.786685 1.786696 0.000000 6 C 1.509373 2.464907 3.408891 2.686918 2.686522 7 H 2.129130 2.686561 3.680451 2.446285 3.028530 8 H 2.129130 3.409075 4.232373 3.680398 3.680542 9 H 2.128820 2.686639 3.680036 3.029809 2.445950 10 C 1.509324 2.464795 2.685713 3.408853 2.687201 11 H 2.128893 3.408855 3.679448 4.232243 3.680829 12 H 2.128762 2.686172 2.444629 3.679534 3.029565 13 H 2.129163 2.686739 3.028159 3.680737 2.446901 14 C 1.509360 2.464489 2.686104 2.685649 3.408822 15 H 2.128547 2.685363 2.444500 3.027198 3.679361 16 H 2.128786 3.408551 3.679588 3.679519 4.232301 17 H 2.128787 2.686074 3.028892 2.444799 3.679703 6 7 8 9 10 6 C 0.000000 7 H 1.090292 0.000000 8 H 1.090291 1.786472 0.000000 9 H 1.090255 1.786751 1.786750 0.000000 10 C 2.464909 3.409076 2.686895 2.686310 0.000000 11 H 2.686461 3.680244 2.446149 3.028606 1.090263 12 H 3.408891 4.232372 3.680449 3.680041 1.090312 13 H 2.686986 3.680704 3.029742 2.446095 1.090274 14 C 2.464915 2.686848 2.686518 3.408881 2.464488 15 H 3.408720 3.680278 3.680194 4.231895 2.685653 16 H 2.686485 3.029311 2.445758 3.679964 2.685780 17 H 2.686194 2.445802 3.028362 3.679930 3.408551 11 12 13 14 15 11 H 0.000000 12 H 1.786727 0.000000 13 H 1.786697 1.786684 0.000000 14 C 2.686113 2.685640 3.408822 0.000000 15 H 3.028346 2.444311 3.679327 1.090258 0.000000 16 H 2.444985 3.027743 3.679735 1.090262 1.786927 17 H 3.679702 3.679405 4.232302 1.090262 1.786926 16 17 16 H 0.000000 17 H 1.786768 0.000000 Symmetry turned off by external request. Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6184066 4.6178904 4.6171060 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.64880 -10.41438 -10.41437 -10.41437 -10.41435 Alpha occ. eigenvalues -- -1.19651 -0.92558 -0.92556 -0.92553 -0.80742 Alpha occ. eigenvalues -- -0.69900 -0.69896 -0.69892 -0.62247 -0.62245 Alpha occ. eigenvalues -- -0.58034 -0.58032 -0.58030 -0.57937 -0.57934 Alpha occ. eigenvalues -- -0.57931 Alpha virt. eigenvalues -- -0.13303 -0.06861 -0.06669 -0.06664 -0.06662 Alpha virt. eigenvalues -- -0.02633 -0.02631 -0.02629 -0.01169 -0.01164 Alpha virt. eigenvalues -- -0.00428 -0.00427 -0.00426 0.03881 0.03885 Alpha virt. eigenvalues -- 0.03886 0.29165 0.29168 0.29170 0.29681 Alpha virt. eigenvalues -- 0.29683 0.37135 0.44836 0.44841 0.44844 Alpha virt. eigenvalues -- 0.54821 0.54825 0.54829 0.62472 0.62473 Alpha virt. eigenvalues -- 0.62486 0.67846 0.67854 0.67856 0.67960 Alpha virt. eigenvalues -- 0.72997 0.73112 0.73114 0.73114 0.73818 Alpha virt. eigenvalues -- 0.73820 0.77904 0.77906 0.77913 1.03587 Alpha virt. eigenvalues -- 1.03589 1.27479 1.27497 1.27523 1.30290 Alpha virt. eigenvalues -- 1.30292 1.30292 1.58827 1.61884 1.61888 Alpha virt. eigenvalues -- 1.61890 1.63899 1.63909 1.69271 1.69285 Alpha virt. eigenvalues -- 1.69298 1.82208 1.82219 1.82223 1.83655 Alpha virt. eigenvalues -- 1.86834 1.86844 1.86854 1.90602 1.91297 Alpha virt. eigenvalues -- 1.91299 1.91312 1.92346 1.92357 2.10482 Alpha virt. eigenvalues -- 2.10492 2.10496 2.21805 2.21822 2.21822 Alpha virt. eigenvalues -- 2.40714 2.40716 2.44130 2.44133 2.44140 Alpha virt. eigenvalues -- 2.47221 2.47803 2.47832 2.47836 2.66379 Alpha virt. eigenvalues -- 2.66385 2.66392 2.71247 2.71258 2.75254 Alpha virt. eigenvalues -- 2.75255 2.75273 2.95954 3.03728 3.03729 Alpha virt. eigenvalues -- 3.03745 3.20500 3.20500 3.20505 3.23300 Alpha virt. eigenvalues -- 3.23310 3.23312 3.32428 3.32436 3.96337 Alpha virt. eigenvalues -- 4.31134 4.33167 4.33174 4.33178 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.780205 0.240706 -0.028856 -0.028848 -0.028830 0.240706 2 C 0.240706 4.928831 0.390100 0.390107 0.390101 -0.045908 3 H -0.028856 0.390100 0.499975 -0.023033 -0.023033 0.003863 4 H -0.028848 0.390107 -0.023033 0.499921 -0.023033 -0.002988 5 H -0.028830 0.390101 -0.023033 -0.023033 0.499868 -0.002987 6 C 0.240706 -0.045908 0.003863 -0.002988 -0.002987 4.928871 7 H -0.028832 -0.002988 0.000011 0.003152 -0.000390 0.390096 8 H -0.028831 0.003860 -0.000192 0.000010 0.000011 0.390096 9 H -0.028856 -0.002991 0.000010 -0.000388 0.003156 0.390107 10 C 0.240706 -0.045940 -0.002995 0.003863 -0.002985 -0.045908 11 H -0.028848 0.003863 0.000011 -0.000192 0.000010 -0.002985 12 H -0.028855 -0.002999 0.003163 0.000011 -0.000388 0.003863 13 H -0.028830 -0.002981 -0.000390 0.000010 0.003149 -0.002990 14 C 0.240638 -0.045963 -0.003002 -0.002995 0.003863 -0.045899 15 H -0.028878 -0.002994 0.003163 -0.000391 0.000011 0.003864 16 H -0.028861 0.003866 0.000010 0.000011 -0.000192 -0.002990 17 H -0.028860 -0.002996 -0.000389 0.003161 0.000010 -0.002986 7 8 9 10 11 12 1 N -0.028832 -0.028831 -0.028856 0.240706 -0.028848 -0.028855 2 C -0.002988 0.003860 -0.002991 -0.045940 0.003863 -0.002999 3 H 0.000011 -0.000192 0.000010 -0.002995 0.000011 0.003163 4 H 0.003152 0.000010 -0.000388 0.003863 -0.000192 0.000011 5 H -0.000390 0.000011 0.003156 -0.002985 0.000010 -0.000388 6 C 0.390096 0.390096 0.390107 -0.045908 -0.002985 0.003863 7 H 0.499880 -0.023052 -0.023023 0.003860 0.000010 -0.000192 8 H -0.023052 0.499880 -0.023023 -0.002992 0.003153 0.000011 9 H -0.023023 -0.023023 0.499885 -0.002986 -0.000390 0.000010 10 C 0.003860 -0.002992 -0.002986 4.928832 0.390107 0.390100 11 H 0.000010 0.003153 -0.000390 0.390107 0.499921 -0.023032 12 H -0.000192 0.000011 0.000010 0.390100 -0.023032 0.499975 13 H 0.000010 -0.000388 0.003155 0.390101 -0.023033 -0.023033 14 C -0.002992 -0.002989 0.003863 -0.045963 -0.002997 -0.002999 15 H 0.000010 0.000011 -0.000193 -0.002998 -0.000390 0.003164 16 H -0.000389 0.003155 0.000010 -0.002991 0.003160 -0.000390 17 H 0.003155 -0.000390 0.000011 0.003865 0.000011 0.000011 13 14 15 16 17 1 N -0.028830 0.240638 -0.028878 -0.028861 -0.028860 2 C -0.002981 -0.045963 -0.002994 0.003866 -0.002996 3 H -0.000390 -0.003002 0.003163 0.000010 -0.000389 4 H 0.000010 -0.002995 -0.000391 0.000011 0.003161 5 H 0.003149 0.003863 0.000011 -0.000192 0.000010 6 C -0.002990 -0.045899 0.003864 -0.002990 -0.002986 7 H 0.000010 -0.002992 0.000010 -0.000389 0.003155 8 H -0.000388 -0.002989 0.000011 0.003155 -0.000390 9 H 0.003155 0.003863 -0.000193 0.000010 0.000011 10 C 0.390101 -0.045963 -0.002998 -0.002991 0.003865 11 H -0.023033 -0.002997 -0.000390 0.003160 0.000011 12 H -0.023033 -0.002999 0.003164 -0.000390 0.000011 13 H 0.499868 0.003863 0.000010 0.000011 -0.000192 14 C 0.003863 4.928805 0.390115 0.390112 0.390112 15 H 0.000010 0.390115 0.499952 -0.023018 -0.023018 16 H 0.000011 0.390112 -0.023018 0.499911 -0.023031 17 H -0.000192 0.390112 -0.023018 -0.023031 0.499911 Mulliken charges: 1 1 N -0.396775 2 C -0.195674 3 H 0.181582 4 H 0.181621 5 H 0.181659 6 C -0.195825 7 H 0.181672 8 H 0.181671 9 H 0.181643 10 C -0.195675 11 H 0.181621 12 H 0.181581 13 H 0.181659 14 C -0.195571 15 H 0.181579 16 H 0.181617 17 H 0.181617 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.396775 2 C 0.349187 6 C 0.349160 10 C 0.349187 14 C 0.349241 Electronic spatial extent (au): = 796.7708 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.0674 Y= -6.6619 Z= 0.0000 Tot= 7.3342 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.8829 YY= -16.5967 ZZ= -25.8394 XY= 4.2549 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.7766 YY= 5.5096 ZZ= -3.7330 XY= 4.2549 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 47.1379 YYY= 93.8718 ZZZ= 0.0001 XYY= 11.1662 XXY= 33.1218 XXZ= 0.0002 XZZ= 17.0703 YZZ= 36.6392 YYZ= -0.0003 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -227.8860 YYYY= -447.4382 ZZZZ= -171.5282 XXXY= -65.3550 XXXZ= 0.0006 YYYX= -66.8079 YYYZ= 0.0008 ZZZX= -0.0021 ZZZY= 0.0011 XXYY= -117.5628 XXZZ= -71.6155 YYZZ= -109.1143 XXYZ= -0.0012 YYXZ= 0.0009 ZZXY= -19.6674 N-N= 2.130936876321D+02 E-N=-9.116470021155D+02 KE= 2.120109211608D+02 1\1\GINC-CX1-15-36-2\FOpt\RB3LYP\6-31G(d,p)\C4H12N1(1+)\SCAN-USER-1\27 -Jan-2014\0\\# opt b3lyp/6-31g(d,p) geom=connectivity nosymm\\N(CH3)4 Optimization\\1,1\N,-0.6385332692,-1.3870161136,-0.0000005721\C,-0.135 6841393,-0.6753860587,1.2323890172\H,-0.503793168,0.3508540939,1.22200 13087\H,-0.5052706814,-1.1960604422,2.1161176287\H,0.9545389466,-0.681 3796078,1.2237372189\C,-0.1356147322,-2.8101396202,0.0000764291\H,-0.5 040458322,-3.3149074682,0.8934989701\H,-0.5045638446,-3.3151877684,-0. 8929730847\H,0.9545840794,-2.7990544077,-0.0002415966\C,-0.1355874238, -0.6754816089,-1.2324057705\H,-0.5042817033,-1.1968050808,-2.116125199 1\H,-0.5045199802,0.3504679433,-1.2226275528\H,0.95463559,-0.680601525 3,-1.2231638104\C,-2.1478933093,-1.3865737174,-0.0000600673\H,-2.50001 91485,-0.3547452057,0.0002032959\H,-2.5007712189,-1.9020743111,-0.8935 97136\H,-2.500843975,-1.9025539214,0.8931709609\\Version=ES64L-G09RevD .01\HF=-214.1812726\RMSD=5.382e-09\RMSF=4.415e-05\Dipole=0.0000945,-0. 0001368,0.0000003\Quadrupole=-1.3208644,4.0962869,-2.7754225,3.1634109 ,-0.000001,-0.0000026\PG=C01 [X(C4H12N1)]\\@ DIATOMIC MOLECULES ARE PECULIAR BECAUSE THEY ONLY HAVE TWO ENDS, AND THESE ENDS ARE VERY CLOSE TOGETHER. KLAUS RUEDENBERG, REV.MOD.PHYS. PG 176, 32, (1960) Job cpu time: 0 days 0 hours 4 minutes 2.1 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 27 15:02:01 2014.