Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/80087/Gau-31257.inp" -scrdir="/home/scan-user-1/run/80087/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 31276. 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 14-Oct-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5415354.cx1b/rwf ----------------------------------------------- # opt b3lyp/6-31g(d,p) nosymm geom=connectivity ----------------------------------------------- 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]+ Optimisation ----------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 N -3.67347 -2.92517 0. C -5.14347 -2.92515 0. H -5.50012 -1.91634 0.00002 H -5.50014 -3.42953 -0.87366 H -5.50014 -3.42957 0.87364 C -3.18346 -2.23221 -1.20025 H -3.54171 -1.22397 -1.20123 H -2.11346 -2.23053 -1.19927 H -3.53854 -2.73774 -2.0739 C -3.18346 -2.23221 1.20025 H -3.54033 -2.73647 2.0739 H -2.11346 -2.23244 1.20037 H -3.53992 -1.22333 1.20013 C -3.18349 -4.31111 0. H -2.11349 -4.31112 -0.00019 H -3.54 -4.81545 0.87375 H -3.54031 -4.81556 -0.87356 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) -60.0011 estimate D2E/DX2 ! ! D2 D(6,1,2,4) 59.9989 estimate D2E/DX2 ! ! D3 D(6,1,2,5) 179.9989 estimate D2E/DX2 ! ! D4 D(10,1,2,3) 59.9989 estimate D2E/DX2 ! ! D5 D(10,1,2,4) 179.9989 estimate D2E/DX2 ! ! D6 D(10,1,2,5) -60.0011 estimate D2E/DX2 ! ! D7 D(14,1,2,3) 179.9989 estimate D2E/DX2 ! ! D8 D(14,1,2,4) -60.0011 estimate D2E/DX2 ! ! D9 D(14,1,2,5) 59.9989 estimate D2E/DX2 ! ! D10 D(2,1,6,7) 59.8889 estimate D2E/DX2 ! ! D11 D(2,1,6,8) 179.8889 estimate D2E/DX2 ! ! D12 D(2,1,6,9) -60.1111 estimate D2E/DX2 ! ! D13 D(10,1,6,7) -60.1111 estimate D2E/DX2 ! ! D14 D(10,1,6,8) 59.8889 estimate D2E/DX2 ! ! D15 D(10,1,6,9) 179.8889 estimate D2E/DX2 ! ! D16 D(14,1,6,7) 179.8889 estimate D2E/DX2 ! ! D17 D(14,1,6,8) -60.1111 estimate D2E/DX2 ! ! D18 D(14,1,6,9) 59.8889 estimate D2E/DX2 ! ! D19 D(2,1,10,11) 59.9862 estimate D2E/DX2 ! ! D20 D(2,1,10,12) 179.9862 estimate D2E/DX2 ! ! D21 D(2,1,10,13) -60.0138 estimate D2E/DX2 ! ! D22 D(6,1,10,11) 179.9862 estimate D2E/DX2 ! ! D23 D(6,1,10,12) -60.0138 estimate D2E/DX2 ! ! D24 D(6,1,10,13) 59.9862 estimate D2E/DX2 ! ! D25 D(14,1,10,11) -60.0138 estimate D2E/DX2 ! ! D26 D(14,1,10,12) 59.9862 estimate D2E/DX2 ! ! D27 D(14,1,10,13) 179.9862 estimate D2E/DX2 ! ! D28 D(2,1,14,15) 179.9892 estimate D2E/DX2 ! ! D29 D(2,1,14,16) -60.0108 estimate D2E/DX2 ! ! D30 D(2,1,14,17) 59.9892 estimate D2E/DX2 ! ! D31 D(6,1,14,15) 59.9892 estimate D2E/DX2 ! ! D32 D(6,1,14,16) 179.9892 estimate D2E/DX2 ! ! D33 D(6,1,14,17) -60.0108 estimate D2E/DX2 ! ! D34 D(10,1,14,15) -60.0109 estimate D2E/DX2 ! ! D35 D(10,1,14,16) 59.9892 estimate D2E/DX2 ! ! D36 D(10,1,14,17) 179.9892 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 -3.673469 -2.925170 0.000000 2 6 0 -5.143469 -2.925152 0.000000 3 1 0 -5.500123 -1.916342 0.000020 4 1 0 -5.500142 -3.429534 -0.873661 5 1 0 -5.500142 -3.429567 0.873642 6 6 0 -3.183461 -2.232212 -1.200250 7 1 0 -3.541712 -1.223968 -1.201229 8 1 0 -2.113463 -2.230531 -1.199272 9 1 0 -3.538535 -2.737739 -2.073900 10 6 0 -3.183461 -2.232212 1.200250 11 1 0 -3.540332 -2.736470 2.073901 12 1 0 -2.113461 -2.232435 1.200371 13 1 0 -3.539917 -1.223332 1.200129 14 6 0 -3.183486 -4.311105 0.000000 15 1 0 -2.113486 -4.311118 -0.000191 16 1 0 -3.540003 -4.815448 0.873747 17 1 0 -3.540315 -4.815559 -0.873556 --------------------------------------------------------------------- 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 2.628183 2.628165 3.331921 7 H 2.086720 2.627281 2.399532 2.967704 3.606273 8 H 2.086720 3.331920 3.606451 3.607385 4.147802 9 H 2.086720 2.629068 2.970465 2.401469 3.607566 10 C 1.470000 2.400500 2.628165 3.331921 2.628183 11 H 2.086720 2.628063 2.968902 3.606843 2.400388 12 H 2.086720 3.331921 3.606971 4.147802 3.606867 13 H 2.086720 2.628285 2.400612 3.606996 2.969268 14 C 1.470000 2.400500 3.331921 2.628183 2.628166 15 H 2.086720 3.331921 4.147802 3.606879 3.606959 16 H 2.086720 2.628261 3.606978 2.969232 2.400586 17 H 2.086720 2.628087 3.606861 2.400414 2.968939 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 2.629068 2.627281 3.331921 0.000000 11 H 3.331922 3.607512 3.606327 4.147802 1.070000 12 H 2.628285 2.970621 2.399644 3.606525 1.070000 13 H 2.628064 2.401359 2.967549 3.607312 1.070000 14 C 2.400500 3.331920 2.629067 2.627281 2.400500 15 H 2.628087 3.607328 2.401383 2.967585 2.628261 16 H 3.331921 4.147802 3.607524 3.606315 2.628087 17 H 2.628261 3.606508 2.970584 2.399618 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 2.628285 2.628063 3.331921 0.000000 15 H 2.969388 2.400473 3.606924 1.070000 0.000000 16 H 2.400525 2.968782 3.606914 1.070000 1.747303 17 H 3.606953 3.606884 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 4.8474544 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 218.1374627786 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=43473329. 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) = -214.174442554 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 0.55886 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 0.73880 0.74025 Alpha virt. eigenvalues -- 0.74025 0.79368 0.79368 0.79368 1.03241 Alpha virt. eigenvalues -- 1.03241 1.30449 1.30451 1.30451 1.31207 Alpha virt. eigenvalues -- 1.31207 1.31207 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 6.722741 0.253265 -0.029898 -0.029908 -0.029905 0.253302 2 C 0.253265 4.926758 0.394200 0.394209 0.394208 -0.051611 3 H -0.029898 0.394200 0.498134 -0.023459 -0.023457 -0.003637 4 H -0.029908 0.394209 -0.023459 0.498117 -0.023459 -0.003613 5 H -0.029905 0.394208 -0.023457 -0.023459 0.498116 0.004621 6 C 0.253302 -0.051611 -0.003637 -0.003613 0.004621 4.926743 7 H -0.029896 -0.003629 0.003426 -0.000498 0.000029 0.394203 8 H -0.029903 0.004622 0.000028 0.000027 -0.000246 0.394206 9 H -0.029902 -0.003624 -0.000494 0.003413 0.000026 0.394205 10 C 0.253303 -0.051611 -0.003623 0.004622 -0.003628 -0.051620 11 H -0.029901 -0.003624 -0.000496 0.000028 0.003420 0.004622 12 H -0.029899 0.004622 0.000027 -0.000246 0.000028 -0.003637 13 H -0.029899 -0.003628 0.003419 0.000027 -0.000496 -0.003614 14 C 0.253320 -0.051592 0.004621 -0.003628 -0.003622 -0.051597 15 H -0.029904 0.004621 -0.000246 0.000028 0.000028 -0.003614 16 H -0.029905 -0.003628 0.000028 -0.000496 0.003417 0.004622 17 H -0.029901 -0.003626 0.000028 0.003418 -0.000497 -0.003638 7 8 9 10 11 12 1 N -0.029896 -0.029903 -0.029902 0.253303 -0.029901 -0.029899 2 C -0.003629 0.004622 -0.003624 -0.051611 -0.003624 0.004622 3 H 0.003426 0.000028 -0.000494 -0.003623 -0.000496 0.000027 4 H -0.000498 0.000027 0.003413 0.004622 0.000028 -0.000246 5 H 0.000029 -0.000246 0.000026 -0.003628 0.003420 0.000028 6 C 0.394203 0.394206 0.394205 -0.051620 0.004622 -0.003637 7 H 0.498122 -0.023457 -0.023458 -0.003624 0.000026 -0.000493 8 H -0.023457 0.498117 -0.023462 -0.003627 0.000029 0.003425 9 H -0.023458 -0.023462 0.498130 0.004622 -0.000246 0.000027 10 C -0.003624 -0.003627 0.004622 4.926741 0.394205 0.394206 11 H 0.000026 0.000029 -0.000246 0.394205 0.498130 -0.023460 12 H -0.000493 0.003425 0.000027 0.394206 -0.023460 0.498116 13 H 0.003414 -0.000499 0.000028 0.394203 -0.023460 -0.023457 14 C 0.004621 -0.003626 -0.003626 -0.051598 -0.003627 -0.003625 15 H 0.000028 0.003413 -0.000499 -0.003627 -0.000496 0.003419 16 H -0.000246 0.000027 0.000029 -0.003624 0.003419 -0.000497 17 H 0.000028 -0.000494 0.003424 0.004621 0.000028 0.000028 13 14 15 16 17 1 N -0.029899 0.253320 -0.029904 -0.029905 -0.029901 2 C -0.003628 -0.051592 0.004621 -0.003628 -0.003626 3 H 0.003419 0.004621 -0.000246 0.000028 0.000028 4 H 0.000027 -0.003628 0.000028 -0.000496 0.003418 5 H -0.000496 -0.003622 0.000028 0.003417 -0.000497 6 C -0.003614 -0.051597 -0.003614 0.004622 -0.003638 7 H 0.003414 0.004621 0.000028 -0.000246 0.000028 8 H -0.000499 -0.003626 0.003413 0.000027 -0.000494 9 H 0.000028 -0.003626 -0.000499 0.000029 0.003424 10 C 0.394203 -0.051598 -0.003627 -0.003624 0.004621 11 H -0.023460 -0.003627 -0.000496 0.003419 0.000028 12 H -0.023457 -0.003625 0.003419 -0.000497 0.000028 13 H 0.498124 0.004622 0.000028 0.000028 -0.000246 14 C 0.004622 4.926831 0.394205 0.394203 0.394203 15 H 0.000028 0.394205 0.498104 -0.023458 -0.023457 16 H 0.000028 0.394203 -0.023458 0.498086 -0.023452 17 H -0.000246 0.394203 -0.023457 -0.023452 0.498085 Mulliken charges: 1 1 N -0.377112 2 C -0.199933 3 H 0.181399 4 H 0.181419 5 H 0.181418 6 C -0.199943 7 H 0.181405 8 H 0.181418 9 H 0.181406 10 C -0.199942 11 H 0.181405 12 H 0.181416 13 H 0.181406 14 C -0.200085 15 H 0.181428 16 H 0.181448 17 H 0.181446 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.377112 2 C 0.344303 6 C 0.344285 10 C 0.344286 14 C 0.344238 Electronic spatial extent (au): = 3737.0188 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -17.6444 Y= -14.0502 Z= 0.0000 Tot= 22.5551 Quadrupole moment (field-independent basis, Debye-Ang): XX= 38.8537 YY= 15.1372 ZZ= -25.9622 XY= 51.6128 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 29.5108 YY= 5.7943 ZZ= -35.3051 XY= 51.6128 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 46.8037 YYY= 106.7476 ZZZ= 0.0004 XYY= -55.0008 XXY= -113.6510 XXZ= 0.0018 XZZ= 95.9781 YZZ= 76.8000 YYZ= -0.0022 XYZ= 0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1370.8486 YYYY= -1135.3457 ZZZZ= -164.1883 XXXY= -136.9335 XXXZ= -0.0160 YYYX= -401.6221 YYYZ= 0.0176 ZZZX= -0.0074 ZZZY= 0.0027 XXYY= -80.0214 XXZZ= -412.4856 YYZZ= -281.8825 XXYZ= -0.0123 YYXZ= 0.0067 ZZXY= -279.7253 N-N= 2.181374627786D+02 E-N=-9.219253023333D+02 KE= 2.126139953924D+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 0.000003466 0.000033756 -0.000000176 2 6 -0.010246647 0.000030913 -0.000002528 3 1 -0.004711607 0.013926952 0.000002180 4 1 -0.004731014 -0.006978164 -0.012046968 5 1 -0.004730709 -0.006982067 0.012043215 6 6 0.003382286 0.004749160 -0.008293849 7 1 -0.004996607 0.013857231 0.000124756 8 1 0.014700654 -0.000029470 0.000099251 9 1 -0.004953334 -0.007025659 -0.011922739 10 6 0.003377225 0.004753197 0.008293548 11 1 -0.004970515 -0.007013438 0.011921952 12 1 0.014699744 -0.000047251 -0.000088744 13 1 -0.004980484 0.013864681 -0.000135263 14 6 0.003400719 -0.009559748 0.000003485 15 1 0.014701583 0.000143086 -0.000003513 16 1 -0.004969595 -0.006860799 0.012030865 17 1 -0.004975165 -0.006862381 -0.012025472 ------------------------------------------------------------------- Cartesian Forces: Max 0.014701583 RMS 0.007681802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024535632 RMS 0.007803330 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=-1.32038996D-02 EMin= 7.65814473D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03578480 RMS(Int)= 0.00000943 Iteration 2 RMS(Cart)= 0.00001431 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 0.02442 0.00000 0.06589 0.06589 2.84379 R2 2.77790 0.02448 0.00000 0.06605 0.06605 2.84395 R3 2.77790 0.02448 0.00000 0.06605 0.06605 2.84395 R4 2.77790 0.02454 0.00000 0.06620 0.06620 2.84410 R5 2.02201 0.01470 0.00000 0.03814 0.03814 2.06015 R6 2.02201 0.01470 0.00000 0.03814 0.03814 2.06014 R7 2.02201 0.01470 0.00000 0.03813 0.03813 2.06014 R8 2.02201 0.01473 0.00000 0.03821 0.03821 2.06021 R9 2.02201 0.01470 0.00000 0.03814 0.03814 2.06014 R10 2.02201 0.01470 0.00000 0.03813 0.03813 2.06013 R11 2.02201 0.01470 0.00000 0.03812 0.03812 2.06013 R12 2.02201 0.01470 0.00000 0.03814 0.03814 2.06014 R13 2.02201 0.01473 0.00000 0.03821 0.03821 2.06022 R14 2.02201 0.01470 0.00000 0.03813 0.03813 2.06013 R15 2.02201 0.01472 0.00000 0.03817 0.03817 2.06018 R16 2.02201 0.01471 0.00000 0.03817 0.03817 2.06017 A1 1.91063 -0.00002 0.00000 -0.00026 -0.00026 1.91038 A2 1.91063 -0.00002 0.00000 -0.00026 -0.00026 1.91038 A3 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A4 1.91063 0.00001 0.00000 0.00008 0.00008 1.91072 A5 1.91063 0.00001 0.00000 0.00022 0.00022 1.91085 A6 1.91063 0.00001 0.00000 0.00021 0.00021 1.91085 A7 1.91063 -0.00021 0.00000 -0.00121 -0.00121 1.90942 A8 1.91063 -0.00018 0.00000 -0.00103 -0.00103 1.90960 A9 1.91063 -0.00018 0.00000 -0.00103 -0.00103 1.90960 A10 1.91063 0.00020 0.00000 0.00117 0.00116 1.91180 A11 1.91063 0.00020 0.00000 0.00117 0.00117 1.91180 A12 1.91063 0.00017 0.00000 0.00094 0.00094 1.91157 A13 1.91063 -0.00017 0.00000 -0.00103 -0.00103 1.90961 A14 1.91063 -0.00008 0.00000 -0.00045 -0.00045 1.91019 A15 1.91063 -0.00014 0.00000 -0.00080 -0.00081 1.90983 A16 1.91063 0.00013 0.00000 0.00073 0.00073 1.91136 A17 1.91063 0.00015 0.00000 0.00078 0.00078 1.91141 A18 1.91063 0.00012 0.00000 0.00077 0.00077 1.91140 A19 1.91063 -0.00014 0.00000 -0.00081 -0.00081 1.90982 A20 1.91063 -0.00008 0.00000 -0.00044 -0.00044 1.91019 A21 1.91063 -0.00017 0.00000 -0.00103 -0.00103 1.90961 A22 1.91063 0.00012 0.00000 0.00077 0.00077 1.91141 A23 1.91063 0.00015 0.00000 0.00078 0.00077 1.91141 A24 1.91063 0.00013 0.00000 0.00073 0.00073 1.91136 A25 1.91063 -0.00015 0.00000 -0.00085 -0.00085 1.90978 A26 1.91063 -0.00010 0.00000 -0.00057 -0.00057 1.91006 A27 1.91063 -0.00009 0.00000 -0.00057 -0.00057 1.91007 A28 1.91063 0.00013 0.00000 0.00078 0.00078 1.91142 A29 1.91063 0.00013 0.00000 0.00078 0.00078 1.91142 A30 1.91063 0.00008 0.00000 0.00042 0.00042 1.91105 D1 -1.04722 0.00000 0.00000 0.00004 0.00004 -1.04718 D2 1.04718 0.00001 0.00000 0.00010 0.00010 1.04727 D3 3.14157 0.00000 0.00000 -0.00002 -0.00002 3.14155 D4 1.04718 -0.00001 0.00000 -0.00017 -0.00017 1.04701 D5 3.14157 0.00000 0.00000 -0.00012 -0.00012 3.14146 D6 -1.04722 -0.00001 0.00000 -0.00023 -0.00023 -1.04745 D7 3.14157 0.00000 0.00000 -0.00007 -0.00007 3.14151 D8 -1.04722 0.00000 0.00000 -0.00001 -0.00001 -1.04723 D9 1.04718 -0.00001 0.00000 -0.00013 -0.00013 1.04705 D10 1.04526 -0.00001 0.00000 0.00015 0.00015 1.04541 D11 3.13965 -0.00001 0.00000 0.00014 0.00014 3.13979 D12 -1.04914 0.00001 0.00000 0.00032 0.00032 -1.04882 D13 -1.04914 0.00002 0.00000 0.00057 0.00057 -1.04857 D14 1.04526 0.00002 0.00000 0.00056 0.00056 1.04582 D15 3.13965 0.00003 0.00000 0.00074 0.00074 3.14039 D16 3.13965 -0.00001 0.00000 0.00013 0.00013 3.13978 D17 -1.04914 -0.00001 0.00000 0.00012 0.00012 -1.04902 D18 1.04526 0.00001 0.00000 0.00030 0.00030 1.04555 D19 1.04696 0.00000 0.00000 -0.00003 -0.00003 1.04693 D20 3.14135 0.00001 0.00000 0.00015 0.00015 3.14150 D21 -1.04744 0.00001 0.00000 0.00014 0.00014 -1.04730 D22 3.14135 -0.00003 0.00000 -0.00045 -0.00045 3.14090 D23 -1.04744 -0.00002 0.00000 -0.00027 -0.00027 -1.04771 D24 1.04696 -0.00002 0.00000 -0.00028 -0.00028 1.04668 D25 -1.04744 0.00000 0.00000 0.00000 0.00000 -1.04744 D26 1.04696 0.00001 0.00000 0.00018 0.00018 1.04713 D27 3.14135 0.00001 0.00000 0.00017 0.00017 3.14152 D28 3.14140 0.00000 0.00000 -0.00003 -0.00003 3.14137 D29 -1.04739 0.00001 0.00000 0.00006 0.00006 -1.04733 D30 1.04701 -0.00001 0.00000 -0.00013 -0.00013 1.04688 D31 1.04701 0.00001 0.00000 0.00015 0.00015 1.04716 D32 3.14140 0.00002 0.00000 0.00024 0.00024 -3.14154 D33 -1.04739 0.00001 0.00000 0.00006 0.00006 -1.04733 D34 -1.04739 -0.00001 0.00000 -0.00022 -0.00022 -1.04760 D35 1.04701 -0.00001 0.00000 -0.00013 -0.00013 1.04688 D36 3.14140 -0.00002 0.00000 -0.00031 -0.00031 3.14109 Item Value Threshold Converged? Maximum Force 0.024536 0.000450 NO RMS Force 0.007803 0.000300 NO Maximum Displacement 0.084128 0.001800 NO RMS Displacement 0.035777 0.001200 NO Predicted change in Energy=-6.832602D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -3.673318 -2.925267 -0.000001 2 6 0 -5.178186 -2.925053 -0.000018 3 1 0 -5.540191 -1.896727 0.000054 4 1 0 -5.540580 -3.439088 -0.890485 5 1 0 -5.540603 -3.439223 0.890360 6 6 0 -3.171915 -2.215715 -1.228829 7 1 0 -3.537335 -1.188562 -1.228606 8 1 0 -2.081735 -2.214372 -1.227714 9 1 0 -3.534555 -2.731084 -2.118419 10 6 0 -3.171945 -2.215690 1.228824 11 1 0 -3.536196 -2.729921 2.118413 12 1 0 -2.081765 -2.216026 1.228709 13 1 0 -3.535784 -1.187974 1.227599 14 6 0 -3.171841 -4.344298 0.000023 15 1 0 -2.081665 -4.343527 -0.000192 16 1 0 -3.535506 -4.857604 0.890416 17 1 0 -3.535857 -4.857761 -0.890133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.504869 0.000000 3 H 2.131457 1.090184 0.000000 4 H 2.131582 1.090180 1.780993 0.000000 5 H 2.131583 1.090178 1.780993 1.780845 0.000000 6 C 1.504955 2.457287 2.687124 2.687321 3.405674 7 H 2.131691 2.686489 2.454085 3.031861 3.683554 8 H 2.132085 3.405924 3.683643 3.684734 4.236775 9 H 2.131820 2.688265 3.034247 2.456263 3.684893 10 C 1.504954 2.457286 2.687043 3.405673 2.687402 11 H 2.131816 2.687369 3.032762 3.684282 2.455375 12 H 2.132086 3.405923 3.684054 4.236776 3.684325 13 H 2.131691 2.687373 2.454963 3.684156 3.033340 14 C 1.505034 2.457575 3.405831 2.687626 2.687544 15 H 2.131858 3.405952 4.236535 3.684390 3.684440 16 H 2.132079 2.688126 3.684874 3.033829 2.456057 17 H 2.132080 2.687919 3.684767 2.455921 3.033383 6 7 8 9 10 6 C 0.000000 7 H 1.090218 0.000000 8 H 1.090182 1.780747 0.000000 9 H 1.090176 1.780772 1.780739 0.000000 10 C 2.457653 2.688394 2.687590 3.406047 0.000000 11 H 3.406044 3.684877 3.684809 4.236832 1.090175 12 H 2.688480 3.035254 2.456424 3.684990 1.090180 13 H 2.687507 2.456205 3.032543 3.684702 1.090220 14 C 2.457833 3.406139 2.689285 2.687344 2.457830 15 H 2.688081 3.685347 2.457664 3.032779 2.688286 16 H 3.406314 4.236995 3.686001 3.684451 2.688198 17 H 2.688416 3.684778 3.035777 2.455900 3.406311 11 12 13 14 15 11 H 0.000000 12 H 1.780739 0.000000 13 H 1.780773 1.780748 0.000000 14 C 2.688223 2.688397 3.406138 0.000000 15 H 3.034448 2.456920 3.685030 1.090176 0.000000 16 H 2.456626 3.034096 3.685089 1.090200 1.780762 17 H 3.684976 3.685464 4.236995 1.090197 1.780761 16 17 16 H 0.000000 17 H 1.780549 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): 4.6321843 4.6316358 4.6306580 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 213.3606618924 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= 0.000065 -0.000076 0.000009 Rot= 1.000000 0.000002 0.000002 0.000002 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=43473329. 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) = -214.181100876 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 0.000054527 -0.000019517 -0.000000201 2 6 -0.004855467 0.000010104 -0.000003326 3 1 0.001170232 0.000554647 0.000001304 4 1 0.001169883 -0.000287262 -0.000484403 5 1 0.001169884 -0.000289753 0.000483304 6 6 0.001596606 0.002255268 -0.003920511 7 1 -0.000654578 -0.000075398 0.001121863 8 1 0.000143740 -0.000645556 0.001117285 9 1 -0.000664002 -0.000924496 0.000629851 10 6 0.001591238 0.002260151 0.003919987 11 1 -0.000659365 -0.000927731 -0.000629727 12 1 0.000143985 -0.000640608 -0.001120248 13 1 -0.000659074 -0.000077301 -0.001118762 14 6 0.001628769 -0.004505500 0.000003922 15 1 0.000148148 0.001296269 -0.000000639 16 1 -0.000661588 0.001008593 0.000492575 17 1 -0.000662938 0.001008091 -0.000492276 ------------------------------------------------------------------- Cartesian Forces: Max 0.004855467 RMS 0.001487409 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001345467 RMS 0.000777676 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 0.15690 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.35320 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 0.38495 RFO step: Lambda=-2.90900093D-04 EMin= 7.65814380D-03 Quartic linear search produced a step of 0.03698. Iteration 1 RMS(Cart)= 0.00517575 RMS(Int)= 0.00004410 Iteration 2 RMS(Cart)= 0.00004652 RMS(Int)= 0.00002188 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002188 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84379 0.00135 0.00244 0.00301 0.00544 2.84923 R2 2.84395 0.00129 0.00244 0.00283 0.00528 2.84923 R3 2.84395 0.00129 0.00244 0.00284 0.00528 2.84923 R4 2.84410 0.00128 0.00245 0.00280 0.00525 2.84935 R5 2.06015 0.00014 0.00141 -0.00014 0.00127 2.06142 R6 2.06014 0.00014 0.00141 -0.00013 0.00128 2.06142 R7 2.06014 0.00014 0.00141 -0.00013 0.00128 2.06142 R8 2.06021 0.00015 0.00141 -0.00011 0.00130 2.06152 R9 2.06014 0.00015 0.00141 -0.00011 0.00130 2.06144 R10 2.06013 0.00014 0.00141 -0.00012 0.00129 2.06142 R11 2.06013 0.00014 0.00141 -0.00012 0.00129 2.06142 R12 2.06014 0.00015 0.00141 -0.00011 0.00130 2.06144 R13 2.06022 0.00015 0.00141 -0.00011 0.00130 2.06152 R14 2.06013 0.00015 0.00141 -0.00011 0.00130 2.06143 R15 2.06018 0.00015 0.00141 -0.00010 0.00131 2.06149 R16 2.06017 0.00015 0.00141 -0.00010 0.00131 2.06148 A1 1.91038 0.00000 -0.00001 -0.00001 -0.00002 1.91035 A2 1.91038 0.00000 -0.00001 -0.00001 -0.00002 1.91035 A3 1.91063 0.00000 0.00000 0.00005 0.00005 1.91068 A4 1.91072 0.00000 0.00000 0.00000 0.00001 1.91072 A5 1.91085 0.00000 0.00001 -0.00001 0.00000 1.91084 A6 1.91085 0.00000 0.00001 -0.00001 0.00000 1.91084 A7 1.90942 -0.00133 -0.00004 -0.00860 -0.00868 1.90074 A8 1.90960 -0.00133 -0.00004 -0.00860 -0.00868 1.90092 A9 1.90960 -0.00133 -0.00004 -0.00861 -0.00868 1.90092 A10 1.91180 0.00133 0.00004 0.00860 0.00860 1.92040 A11 1.91180 0.00133 0.00004 0.00860 0.00861 1.92041 A12 1.91157 0.00133 0.00003 0.00854 0.00853 1.92010 A13 1.90961 -0.00133 -0.00004 -0.00861 -0.00869 1.90092 A14 1.91019 -0.00133 -0.00002 -0.00861 -0.00867 1.90152 A15 1.90983 -0.00133 -0.00003 -0.00862 -0.00869 1.90114 A16 1.91136 0.00133 0.00003 0.00858 0.00857 1.91993 A17 1.91141 0.00133 0.00003 0.00859 0.00858 1.91999 A18 1.91140 0.00133 0.00003 0.00863 0.00861 1.92002 A19 1.90982 -0.00133 -0.00003 -0.00862 -0.00869 1.90114 A20 1.91019 -0.00133 -0.00002 -0.00862 -0.00867 1.90152 A21 1.90961 -0.00133 -0.00004 -0.00861 -0.00869 1.90092 A22 1.91141 0.00133 0.00003 0.00863 0.00861 1.92002 A23 1.91141 0.00133 0.00003 0.00859 0.00858 1.91999 A24 1.91136 0.00133 0.00003 0.00858 0.00857 1.91993 A25 1.90978 -0.00133 -0.00003 -0.00857 -0.00864 1.90114 A26 1.91006 -0.00134 -0.00002 -0.00866 -0.00873 1.90134 A27 1.91007 -0.00134 -0.00002 -0.00867 -0.00873 1.90134 A28 1.91142 0.00134 0.00003 0.00865 0.00864 1.92006 A29 1.91142 0.00134 0.00003 0.00865 0.00864 1.92006 A30 1.91105 0.00133 0.00002 0.00856 0.00854 1.91959 D1 -1.04718 0.00000 0.00000 -0.00011 -0.00011 -1.04728 D2 1.04727 0.00000 0.00000 -0.00008 -0.00008 1.04720 D3 3.14155 0.00000 0.00000 -0.00014 -0.00014 3.14142 D4 1.04701 0.00000 -0.00001 -0.00012 -0.00013 1.04688 D5 3.14146 0.00000 0.00000 -0.00009 -0.00010 3.14136 D6 -1.04745 0.00000 -0.00001 -0.00015 -0.00016 -1.04760 D7 3.14151 0.00000 0.00000 -0.00011 -0.00012 3.14139 D8 -1.04723 0.00000 0.00000 -0.00009 -0.00009 -1.04732 D9 1.04705 0.00000 0.00000 -0.00014 -0.00015 1.04691 D10 1.04541 0.00000 0.00001 0.00060 0.00061 1.04602 D11 3.13979 0.00000 0.00001 0.00058 0.00058 3.14038 D12 -1.04882 0.00000 0.00001 0.00060 0.00062 -1.04820 D13 -1.04857 0.00001 0.00002 0.00062 0.00065 -1.04792 D14 1.04582 0.00000 0.00002 0.00060 0.00062 1.04644 D15 3.14039 0.00001 0.00003 0.00063 0.00065 3.14105 D16 3.13978 0.00001 0.00000 0.00064 0.00065 3.14043 D17 -1.04902 0.00001 0.00000 0.00062 0.00063 -1.04839 D18 1.04555 0.00001 0.00001 0.00065 0.00066 1.04621 D19 1.04693 0.00000 0.00000 -0.00001 -0.00001 1.04691 D20 3.14150 0.00000 0.00001 0.00001 0.00002 3.14152 D21 -1.04730 0.00000 0.00001 -0.00001 0.00000 -1.04730 D22 3.14090 0.00000 -0.00002 -0.00003 -0.00005 3.14085 D23 -1.04771 0.00000 -0.00001 -0.00001 -0.00002 -1.04773 D24 1.04668 0.00000 -0.00001 -0.00003 -0.00004 1.04664 D25 -1.04744 0.00000 0.00000 -0.00005 -0.00005 -1.04750 D26 1.04713 0.00000 0.00001 -0.00003 -0.00002 1.04711 D27 3.14152 0.00000 0.00001 -0.00005 -0.00005 3.14148 D28 3.14137 0.00000 0.00000 -0.00005 -0.00005 3.14132 D29 -1.04733 0.00000 0.00000 0.00001 0.00001 -1.04732 D30 1.04688 0.00000 0.00000 -0.00011 -0.00011 1.04677 D31 1.04716 0.00000 0.00001 -0.00005 -0.00005 1.04711 D32 -3.14154 0.00000 0.00001 0.00000 0.00001 -3.14153 D33 -1.04733 0.00000 0.00000 -0.00011 -0.00011 -1.04744 D34 -1.04760 0.00000 -0.00001 -0.00004 -0.00005 -1.04766 D35 1.04688 0.00000 0.00000 0.00001 0.00001 1.04689 D36 3.14109 0.00000 -0.00001 -0.00010 -0.00011 3.14098 Item Value Threshold Converged? Maximum Force 0.001345 0.000450 NO RMS Force 0.000778 0.000300 NO Maximum Displacement 0.013024 0.001800 NO RMS Displacement 0.005203 0.001200 NO Predicted change in Energy=-1.521688D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -3.673287 -2.925287 -0.000001 2 6 0 -5.181037 -2.925096 -0.000056 3 1 0 -5.534335 -1.893034 0.000104 4 1 0 -5.534680 -3.440955 -0.893812 5 1 0 -5.534747 -3.441258 0.893497 6 6 0 -3.170967 -2.214421 -1.231116 7 1 0 -3.540590 -1.188077 -1.222387 8 1 0 -2.080144 -2.218294 -1.222103 9 1 0 -3.538781 -2.736064 -2.115749 10 6 0 -3.171059 -2.214338 1.231104 11 1 0 -3.540024 -2.735160 2.115741 12 1 0 -2.080236 -2.219359 1.222836 13 1 0 -3.539601 -1.187611 1.221618 14 6 0 -3.170795 -4.346904 0.000068 15 1 0 -2.079981 -4.336635 -0.000174 16 1 0 -3.539159 -4.852586 0.893734 17 1 0 -3.539553 -4.852814 -0.893305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.507750 0.000000 3 H 2.128155 1.090858 0.000000 4 H 2.128285 1.090859 1.787497 0.000000 5 H 2.128285 1.090858 1.787497 1.787309 0.000000 6 C 1.507747 2.461899 2.684157 2.684269 3.406841 7 H 2.128317 2.683728 2.442635 3.026519 3.678376 8 H 2.128726 3.407125 3.678453 3.679197 4.231510 9 H 2.128447 2.684938 3.028162 2.444098 3.679230 10 C 1.507747 2.461898 2.683965 3.406840 2.684460 11 H 2.128443 2.684324 3.026940 3.678887 2.443639 12 H 2.128727 3.407124 3.678636 4.231511 3.679014 13 H 2.128319 2.684335 2.443088 3.678715 3.027738 14 C 1.507811 2.462236 3.407022 2.684719 2.684526 15 H 2.128504 3.407197 4.231282 3.679101 3.679097 16 H 2.128670 2.685115 3.679436 3.028222 2.444222 17 H 2.128670 2.684857 3.679351 2.444152 3.027531 6 7 8 9 10 6 C 0.000000 7 H 1.090907 0.000000 8 H 1.090867 1.787246 0.000000 9 H 1.090859 1.787278 1.787263 0.000000 10 C 2.462221 2.685029 2.684834 3.407175 0.000000 11 H 3.407173 3.679206 3.679619 4.231490 1.090858 12 H 2.685443 3.029074 2.444939 3.679740 1.090866 13 H 2.684424 2.444005 3.027225 3.679093 1.090909 14 C 2.462377 3.407247 2.685926 2.684567 2.462374 15 H 2.685008 3.679756 2.445501 3.027471 2.685263 16 H 3.407414 4.231619 3.680351 3.679219 2.685083 17 H 2.685347 3.679482 3.029633 2.444381 3.407411 11 12 13 14 15 11 H 0.000000 12 H 1.787264 0.000000 13 H 1.787278 1.787247 0.000000 14 C 2.685167 2.685318 3.407248 0.000000 15 H 3.028786 2.445119 3.679622 1.090863 0.000000 16 H 2.444749 3.028308 3.679613 1.090892 1.787310 17 H 3.679513 3.680046 4.231620 1.090890 1.787310 16 17 16 H 0.000000 17 H 1.787038 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): 4.6255275 4.6249930 4.6241605 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 213.2125748382 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= -0.000088 0.000122 0.000021 Rot= 1.000000 0.000005 0.000005 -0.000009 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=43473329. 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) = -214.181263436 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 0.000021313 -0.000006127 0.000000032 2 6 -0.001405592 -0.000010092 -0.000002164 3 1 0.000182268 -0.000420616 0.000000313 4 1 0.000175293 0.000208634 0.000359767 5 1 0.000175017 0.000208222 -0.000359540 6 6 0.000455273 0.000652403 -0.001131134 7 1 0.000141054 -0.000427957 0.000027453 8 1 -0.000451894 -0.000017571 0.000020920 9 1 0.000133755 0.000197704 0.000384414 10 6 0.000452134 0.000655371 0.001130676 11 1 0.000137782 0.000194925 -0.000384200 12 1 -0.000451687 -0.000013556 -0.000023241 13 1 0.000137366 -0.000429849 -0.000025085 14 6 0.000469793 -0.001304926 0.000002401 15 1 -0.000457074 0.000041998 0.000000122 16 1 0.000142508 0.000235782 -0.000364793 17 1 0.000142691 0.000235654 0.000364060 ------------------------------------------------------------------- Cartesian Forces: Max 0.001405592 RMS 0.000447144 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000873013 RMS 0.000257159 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 1.3172D-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 0.16003 0.34008 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 0.40685 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-9.43795779D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.06335 -0.06335 Iteration 1 RMS(Cart)= 0.00088669 RMS(Int)= 0.00000157 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000155 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84923 0.00087 0.00034 0.00270 0.00305 2.85228 R2 2.84923 0.00085 0.00033 0.00264 0.00298 2.85221 R3 2.84923 0.00085 0.00033 0.00265 0.00298 2.85221 R4 2.84935 0.00085 0.00033 0.00262 0.00295 2.85230 R5 2.06142 -0.00045 0.00008 -0.00122 -0.00114 2.06029 R6 2.06142 -0.00045 0.00008 -0.00121 -0.00113 2.06030 R7 2.06142 -0.00045 0.00008 -0.00121 -0.00112 2.06030 R8 2.06152 -0.00045 0.00008 -0.00121 -0.00112 2.06039 R9 2.06144 -0.00045 0.00008 -0.00121 -0.00112 2.06032 R10 2.06142 -0.00045 0.00008 -0.00121 -0.00113 2.06030 R11 2.06142 -0.00045 0.00008 -0.00121 -0.00113 2.06030 R12 2.06144 -0.00045 0.00008 -0.00120 -0.00112 2.06032 R13 2.06152 -0.00045 0.00008 -0.00121 -0.00113 2.06039 R14 2.06143 -0.00046 0.00008 -0.00123 -0.00115 2.06029 R15 2.06149 -0.00046 0.00008 -0.00122 -0.00114 2.06035 R16 2.06148 -0.00045 0.00008 -0.00122 -0.00113 2.06035 A1 1.91035 0.00000 0.00000 -0.00001 -0.00001 1.91034 A2 1.91035 0.00000 0.00000 -0.00001 -0.00001 1.91034 A3 1.91068 0.00001 0.00000 0.00010 0.00010 1.91078 A4 1.91072 0.00000 0.00000 0.00000 0.00000 1.91072 A5 1.91084 0.00000 0.00000 -0.00004 -0.00004 1.91081 A6 1.91084 0.00000 0.00000 -0.00003 -0.00003 1.91081 A7 1.90074 -0.00005 -0.00055 -0.00023 -0.00078 1.89996 A8 1.90092 -0.00003 -0.00055 -0.00008 -0.00064 1.90028 A9 1.90092 -0.00003 -0.00055 -0.00008 -0.00064 1.90028 A10 1.92040 0.00003 0.00055 0.00012 0.00066 1.92106 A11 1.92041 0.00003 0.00055 0.00011 0.00066 1.92106 A12 1.92010 0.00003 0.00054 0.00016 0.00069 1.92080 A13 1.90092 -0.00003 -0.00055 -0.00012 -0.00067 1.90024 A14 1.90152 -0.00003 -0.00055 -0.00013 -0.00069 1.90083 A15 1.90114 -0.00003 -0.00055 -0.00012 -0.00067 1.90047 A16 1.91993 0.00003 0.00054 0.00012 0.00066 1.92059 A17 1.91999 0.00003 0.00054 0.00013 0.00068 1.92067 A18 1.92002 0.00003 0.00055 0.00011 0.00065 1.92067 A19 1.90114 -0.00003 -0.00055 -0.00012 -0.00067 1.90047 A20 1.90152 -0.00003 -0.00055 -0.00013 -0.00069 1.90083 A21 1.90092 -0.00003 -0.00055 -0.00012 -0.00067 1.90024 A22 1.92002 0.00003 0.00055 0.00011 0.00065 1.92067 A23 1.91999 0.00003 0.00054 0.00013 0.00068 1.92066 A24 1.91993 0.00003 0.00054 0.00012 0.00066 1.92059 A25 1.90114 -0.00005 -0.00055 -0.00027 -0.00082 1.90032 A26 1.90134 -0.00003 -0.00055 -0.00008 -0.00063 1.90071 A27 1.90134 -0.00003 -0.00055 -0.00008 -0.00063 1.90071 A28 1.92006 0.00004 0.00055 0.00014 0.00069 1.92074 A29 1.92006 0.00004 0.00055 0.00014 0.00069 1.92074 A30 1.91959 0.00003 0.00054 0.00013 0.00067 1.92026 D1 -1.04728 0.00000 -0.00001 -0.00002 -0.00002 -1.04731 D2 1.04720 0.00000 0.00000 -0.00006 -0.00006 1.04713 D3 3.14142 0.00000 -0.00001 0.00003 0.00002 3.14144 D4 1.04688 0.00000 -0.00001 -0.00003 -0.00004 1.04684 D5 3.14136 0.00000 -0.00001 -0.00008 -0.00008 3.14128 D6 -1.04760 0.00000 -0.00001 0.00001 0.00000 -1.04760 D7 3.14139 0.00000 -0.00001 -0.00002 -0.00003 3.14136 D8 -1.04732 0.00000 -0.00001 -0.00007 -0.00007 -1.04739 D9 1.04691 0.00000 -0.00001 0.00002 0.00001 1.04692 D10 1.04602 0.00000 0.00004 0.00050 0.00054 1.04655 D11 3.14038 0.00000 0.00004 0.00049 0.00053 3.14091 D12 -1.04820 0.00000 0.00004 0.00048 0.00052 -1.04768 D13 -1.04792 0.00000 0.00004 0.00052 0.00056 -1.04736 D14 1.04644 0.00000 0.00004 0.00052 0.00055 1.04700 D15 3.14105 0.00000 0.00004 0.00050 0.00054 3.14159 D16 3.14043 0.00001 0.00004 0.00059 0.00063 3.14106 D17 -1.04839 0.00001 0.00004 0.00058 0.00062 -1.04778 D18 1.04621 0.00001 0.00004 0.00056 0.00061 1.04682 D19 1.04691 0.00000 0.00000 -0.00010 -0.00010 1.04681 D20 3.14152 0.00000 0.00000 -0.00012 -0.00012 3.14141 D21 -1.04730 0.00000 0.00000 -0.00012 -0.00012 -1.04742 D22 3.14085 0.00000 0.00000 -0.00013 -0.00013 3.14072 D23 -1.04773 0.00000 0.00000 -0.00014 -0.00014 -1.04787 D24 1.04664 0.00000 0.00000 -0.00015 -0.00015 1.04649 D25 -1.04750 0.00000 0.00000 -0.00019 -0.00019 -1.04769 D26 1.04711 -0.00001 0.00000 -0.00021 -0.00021 1.04690 D27 3.14148 -0.00001 0.00000 -0.00021 -0.00022 3.14126 D28 3.14132 0.00000 0.00000 0.00001 0.00000 3.14132 D29 -1.04732 0.00000 0.00000 -0.00003 -0.00003 -1.04735 D30 1.04677 0.00000 -0.00001 0.00004 0.00004 1.04681 D31 1.04711 0.00000 0.00000 -0.00001 -0.00002 1.04709 D32 -3.14153 0.00000 0.00000 -0.00005 -0.00005 -3.14158 D33 -1.04744 0.00000 -0.00001 0.00002 0.00001 -1.04742 D34 -1.04766 0.00000 0.00000 0.00003 0.00003 -1.04763 D35 1.04689 0.00000 0.00000 0.00000 0.00000 1.04688 D36 3.14098 0.00000 -0.00001 0.00006 0.00006 3.14104 Item Value Threshold Converged? Maximum Force 0.000873 0.000450 NO RMS Force 0.000257 0.000300 YES Maximum Displacement 0.003098 0.001800 NO RMS Displacement 0.000887 0.001200 YES Predicted change in Energy=-8.478858D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -3.673315 -2.925324 0.000000 2 6 0 -5.182676 -2.925135 -0.000078 3 1 0 -5.534976 -1.893367 0.000095 4 1 0 -5.535456 -3.440770 -0.893577 5 1 0 -5.535550 -3.441104 0.893190 6 6 0 -3.170473 -2.213715 -1.232405 7 1 0 -3.539794 -1.187904 -1.222772 8 1 0 -2.080251 -2.218424 -1.223018 9 1 0 -3.538856 -2.735258 -2.116125 10 6 0 -3.170601 -2.213601 1.232390 11 1 0 -3.539811 -2.734543 2.116119 12 1 0 -2.080378 -2.219089 1.223567 13 1 0 -3.539187 -1.187530 1.222176 14 6 0 -3.170161 -4.348365 0.000093 15 1 0 -2.079962 -4.337099 -0.000128 16 1 0 -3.538585 -4.853210 0.893474 17 1 0 -3.538945 -4.853456 -0.892999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509361 0.000000 3 H 2.128548 1.090257 0.000000 4 H 2.128787 1.090263 1.786927 0.000000 5 H 2.128788 1.090263 1.786927 1.786767 0.000000 6 C 1.509324 2.464489 2.685620 2.685817 3.408552 7 H 2.128762 2.685519 2.444143 3.027614 3.679300 8 H 2.129163 3.408822 3.679239 3.679824 4.232302 9 H 2.128894 2.686234 3.028476 2.445155 3.679808 10 C 1.509324 2.464489 2.685400 3.408551 2.686039 11 H 2.128892 2.685819 3.027510 3.679623 2.444946 12 H 2.129163 3.408821 3.679297 4.232301 3.679767 13 H 2.128764 2.685933 2.444354 3.679483 3.028580 14 C 1.509374 2.464914 3.408719 2.686447 2.686227 15 H 2.128821 3.408882 4.231896 3.679958 3.679934 16 H 2.129129 2.686810 3.680268 3.029197 2.445795 17 H 2.129130 2.686555 3.680201 2.445759 3.028472 6 7 8 9 10 6 C 0.000000 7 H 1.090312 0.000000 8 H 1.090273 1.786684 0.000000 9 H 1.090263 1.786725 1.786697 0.000000 10 C 2.464795 2.686295 2.686618 3.408855 0.000000 11 H 3.408854 3.679713 3.680561 4.232244 1.090263 12 H 2.687031 3.029491 2.446585 3.680643 1.090273 13 H 2.685885 2.444949 3.028236 3.679636 1.090313 14 C 2.464910 3.408892 2.687109 2.686342 2.464908 15 H 2.686351 3.680136 2.446272 3.028483 2.686603 16 H 3.409076 4.232372 3.680812 3.680137 2.686599 17 H 2.686856 3.680356 3.029867 2.445976 3.409075 11 12 13 14 15 11 H 0.000000 12 H 1.786697 0.000000 13 H 1.786724 1.786684 0.000000 14 C 2.686750 2.686695 3.408892 0.000000 15 H 3.029495 2.446098 3.680102 1.090256 0.000000 16 H 2.446142 3.028848 3.680388 1.090291 1.786750 17 H 3.680297 3.680646 4.232373 1.090290 1.786750 16 17 16 H 0.000000 17 H 1.786473 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): 4.6184051 4.6178889 4.6171043 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 213.0936589753 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= -0.000123 0.000109 0.000013 Rot= 1.000000 0.000003 0.000003 -0.000009 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=43473329. 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) = -214.181272594 A.U. after 6 cycles NFock= 6 Conv=0.55D-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 0.000002122 -0.000004200 0.000000123 2 6 -0.000110063 -0.000003834 -0.000001063 3 1 0.000022076 -0.000064740 -0.000000203 4 1 0.000026593 0.000028978 0.000053948 5 1 0.000026487 0.000029391 -0.000053434 6 6 0.000030409 0.000051296 -0.000085823 7 1 0.000022315 -0.000062655 0.000002069 8 1 -0.000067836 -0.000000590 -0.000000915 9 1 0.000019322 0.000032630 0.000055913 10 6 0.000028928 0.000052651 0.000085537 11 1 0.000021462 0.000031066 -0.000055758 12 1 -0.000067663 0.000001648 -0.000000334 13 1 0.000020326 -0.000063675 -0.000000829 14 6 0.000041804 -0.000095974 0.000001097 15 1 -0.000065709 0.000002434 0.000000369 16 1 0.000024410 0.000032747 -0.000054804 17 1 0.000025017 0.000032826 0.000054108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000110063 RMS 0.000044130 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000067909 RMS 0.000026883 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= -9.16D-06 DEPred=-8.48D-06 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 8.08D-03 DXNew= 8.4853D-01 2.4225D-02 Trust test= 1.08D+00 RLast= 8.08D-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 --- 0.14475 0.14615 0.14632 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.33762 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 0.37565 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.00888640D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.09435 -0.09982 0.00547 Iteration 1 RMS(Cart)= 0.00012358 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85228 0.00003 0.00026 -0.00011 0.00015 2.85242 R2 2.85221 0.00003 0.00025 -0.00011 0.00014 2.85235 R3 2.85221 0.00003 0.00025 -0.00011 0.00014 2.85235 R4 2.85230 0.00003 0.00025 -0.00011 0.00014 2.85245 R5 2.06029 -0.00007 -0.00011 -0.00007 -0.00018 2.06010 R6 2.06030 -0.00007 -0.00011 -0.00007 -0.00019 2.06011 R7 2.06030 -0.00007 -0.00011 -0.00007 -0.00019 2.06011 R8 2.06039 -0.00007 -0.00011 -0.00007 -0.00019 2.06020 R9 2.06032 -0.00007 -0.00011 -0.00007 -0.00018 2.06013 R10 2.06030 -0.00007 -0.00011 -0.00007 -0.00019 2.06011 R11 2.06030 -0.00007 -0.00011 -0.00007 -0.00019 2.06011 R12 2.06032 -0.00007 -0.00011 -0.00007 -0.00018 2.06013 R13 2.06039 -0.00007 -0.00011 -0.00007 -0.00019 2.06020 R14 2.06029 -0.00007 -0.00012 -0.00007 -0.00019 2.06010 R15 2.06035 -0.00007 -0.00011 -0.00007 -0.00019 2.06017 R16 2.06035 -0.00007 -0.00011 -0.00007 -0.00019 2.06016 A1 1.91034 0.00000 0.00000 -0.00001 -0.00001 1.91032 A2 1.91034 0.00000 0.00000 -0.00001 -0.00001 1.91032 A3 1.91078 0.00000 0.00001 0.00000 0.00001 1.91079 A4 1.91072 0.00000 0.00000 0.00001 0.00001 1.91073 A5 1.91081 0.00000 0.00000 0.00001 0.00000 1.91081 A6 1.91081 0.00000 0.00000 0.00001 0.00000 1.91081 A7 1.89996 0.00000 -0.00003 -0.00001 -0.00004 1.89992 A8 1.90028 0.00000 -0.00001 -0.00004 -0.00006 1.90023 A9 1.90028 0.00000 -0.00001 -0.00004 -0.00006 1.90023 A10 1.92106 0.00000 0.00001 0.00003 0.00005 1.92111 A11 1.92106 0.00000 0.00001 0.00003 0.00004 1.92111 A12 1.92080 0.00000 0.00002 0.00004 0.00006 1.92086 A13 1.90024 0.00000 -0.00002 -0.00001 -0.00003 1.90021 A14 1.90083 0.00000 -0.00002 -0.00002 -0.00004 1.90080 A15 1.90047 0.00000 -0.00002 -0.00003 -0.00004 1.90043 A16 1.92059 0.00000 0.00002 0.00002 0.00003 1.92062 A17 1.92067 0.00000 0.00002 0.00002 0.00004 1.92070 A18 1.92067 0.00000 0.00001 0.00002 0.00003 1.92071 A19 1.90047 0.00000 -0.00002 -0.00003 -0.00004 1.90043 A20 1.90083 0.00000 -0.00002 -0.00002 -0.00004 1.90080 A21 1.90024 0.00000 -0.00002 -0.00001 -0.00003 1.90021 A22 1.92067 0.00000 0.00001 0.00002 0.00003 1.92071 A23 1.92066 0.00000 0.00002 0.00002 0.00004 1.92070 A24 1.92059 0.00000 0.00002 0.00002 0.00003 1.92062 A25 1.90032 0.00000 -0.00003 0.00001 -0.00002 1.90030 A26 1.90071 0.00000 -0.00001 -0.00003 -0.00004 1.90067 A27 1.90071 0.00000 -0.00001 -0.00003 -0.00004 1.90067 A28 1.92074 0.00000 0.00002 0.00002 0.00004 1.92078 A29 1.92074 0.00000 0.00002 0.00002 0.00003 1.92078 A30 1.92026 0.00000 0.00002 0.00002 0.00003 1.92029 D1 -1.04731 0.00000 0.00000 0.00003 0.00002 -1.04728 D2 1.04713 0.00000 -0.00001 0.00003 0.00002 1.04715 D3 3.14144 0.00000 0.00000 0.00003 0.00003 3.14147 D4 1.04684 0.00000 0.00000 0.00002 0.00002 1.04686 D5 3.14128 0.00000 -0.00001 0.00002 0.00002 3.14130 D6 -1.04760 0.00000 0.00000 0.00002 0.00002 -1.04758 D7 3.14136 0.00000 0.00000 0.00002 0.00002 3.14138 D8 -1.04739 0.00000 -0.00001 0.00003 0.00002 -1.04737 D9 1.04692 0.00000 0.00000 0.00002 0.00003 1.04695 D10 1.04655 0.00000 0.00005 0.00023 0.00027 1.04683 D11 3.14091 0.00000 0.00005 0.00023 0.00028 3.14118 D12 -1.04768 0.00000 0.00005 0.00023 0.00027 -1.04741 D13 -1.04736 0.00000 0.00005 0.00025 0.00030 -1.04706 D14 1.04700 0.00000 0.00005 0.00025 0.00030 1.04730 D15 3.14159 0.00000 0.00005 0.00024 0.00029 -3.14130 D16 3.14106 0.00000 0.00006 0.00023 0.00028 3.14134 D17 -1.04778 0.00000 0.00005 0.00023 0.00028 -1.04749 D18 1.04682 0.00000 0.00005 0.00023 0.00028 1.04710 D19 1.04681 0.00000 -0.00001 -0.00002 -0.00003 1.04678 D20 3.14141 0.00000 -0.00001 -0.00003 -0.00004 3.14137 D21 -1.04742 0.00000 -0.00001 -0.00002 -0.00004 -1.04746 D22 3.14072 0.00000 -0.00001 -0.00004 -0.00005 3.14067 D23 -1.04787 0.00000 -0.00001 -0.00005 -0.00006 -1.04793 D24 1.04649 0.00000 -0.00001 -0.00004 -0.00006 1.04643 D25 -1.04769 0.00000 -0.00002 -0.00002 -0.00004 -1.04773 D26 1.04690 0.00000 -0.00002 -0.00003 -0.00005 1.04686 D27 3.14126 0.00000 -0.00002 -0.00002 -0.00004 3.14122 D28 3.14132 0.00000 0.00000 0.00003 0.00004 3.14136 D29 -1.04735 0.00000 0.00000 0.00004 0.00004 -1.04731 D30 1.04681 0.00000 0.00000 0.00003 0.00003 1.04684 D31 1.04709 0.00000 0.00000 0.00005 0.00004 1.04714 D32 -3.14158 0.00000 0.00000 0.00005 0.00005 -3.14153 D33 -1.04742 0.00000 0.00000 0.00004 0.00004 -1.04738 D34 -1.04763 0.00000 0.00000 0.00002 0.00003 -1.04760 D35 1.04688 0.00000 0.00000 0.00003 0.00003 1.04692 D36 3.14104 0.00000 0.00001 0.00002 0.00002 3.14106 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.000453 0.001800 YES RMS Displacement 0.000124 0.001200 YES Predicted change in Energy=-8.897040D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5094 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5093 -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) 109.4543 -DE/DX = 0.0 ! ! A2 A(2,1,10) 109.4543 -DE/DX = 0.0 ! ! A3 A(2,1,14) 109.4796 -DE/DX = 0.0 ! ! A4 A(6,1,10) 109.4765 -DE/DX = 0.0 ! ! A5 A(6,1,14) 109.4813 -DE/DX = 0.0 ! ! A6 A(10,1,14) 109.4812 -DE/DX = 0.0 ! ! A7 A(1,2,3) 108.8598 -DE/DX = 0.0 ! ! A8 A(1,2,4) 108.8781 -DE/DX = 0.0 ! ! A9 A(1,2,5) 108.8782 -DE/DX = 0.0 ! ! A10 A(3,2,4) 110.0687 -DE/DX = 0.0 ! ! A11 A(3,2,5) 110.0687 -DE/DX = 0.0 ! ! A12 A(4,2,5) 110.0536 -DE/DX = 0.0 ! ! A13 A(1,6,7) 108.8759 -DE/DX = 0.0 ! ! A14 A(1,6,8) 108.9096 -DE/DX = 0.0 ! ! A15 A(1,6,9) 108.8891 -DE/DX = 0.0 ! ! A16 A(7,6,8) 110.0415 -DE/DX = 0.0 ! ! A17 A(7,6,9) 110.046 -DE/DX = 0.0 ! ! A18 A(8,6,9) 110.0464 -DE/DX = 0.0 ! ! A19 A(1,10,11) 108.889 -DE/DX = 0.0 ! ! A20 A(1,10,12) 108.9096 -DE/DX = 0.0 ! ! A21 A(1,10,13) 108.876 -DE/DX = 0.0 ! ! A22 A(11,10,12) 110.0464 -DE/DX = 0.0 ! ! A23 A(11,10,13) 110.0459 -DE/DX = 0.0 ! ! A24 A(12,10,13) 110.0415 -DE/DX = 0.0 ! ! A25 A(1,14,15) 108.8804 -DE/DX = 0.0 ! ! A26 A(1,14,16) 108.9025 -DE/DX = 0.0 ! ! A27 A(1,14,17) 108.9025 -DE/DX = 0.0 ! ! A28 A(15,14,16) 110.0504 -DE/DX = 0.0 ! ! A29 A(15,14,17) 110.0504 -DE/DX = 0.0 ! ! A30 A(16,14,17) 110.0225 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -60.0062 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) 59.9962 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 179.9913 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 59.9796 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 179.982 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -60.023 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) 179.9866 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) -60.011 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) 59.9841 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 59.9631 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) 179.9607 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) -60.0279 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -60.0091 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 59.9885 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -180.0001 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) 179.9692 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) -60.0331 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) 59.9783 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) 59.9779 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) 179.9893 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) -60.013 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 179.9501 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) -60.0385 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) 59.9592 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -60.0282 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 59.9832 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) 179.981 -DE/DX = 0.0 ! ! D28 D(2,1,14,15) 179.9846 -DE/DX = 0.0 ! ! D29 D(2,1,14,16) -60.0085 -DE/DX = 0.0 ! ! D30 D(2,1,14,17) 59.9777 -DE/DX = 0.0 ! ! D31 D(6,1,14,15) 59.994 -DE/DX = 0.0 ! ! D32 D(6,1,14,16) -179.9992 -DE/DX = 0.0 ! ! D33 D(6,1,14,17) -60.013 -DE/DX = 0.0 ! ! D34 D(10,1,14,15) -60.0248 -DE/DX = 0.0 ! ! D35 D(10,1,14,16) 59.9821 -DE/DX = 0.0 ! ! D36 D(10,1,14,17) 179.9683 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -3.673315 -2.925324 0.000000 2 6 0 -5.182676 -2.925135 -0.000078 3 1 0 -5.534976 -1.893367 0.000095 4 1 0 -5.535456 -3.440770 -0.893577 5 1 0 -5.535550 -3.441104 0.893190 6 6 0 -3.170473 -2.213715 -1.232405 7 1 0 -3.539794 -1.187904 -1.222772 8 1 0 -2.080251 -2.218424 -1.223018 9 1 0 -3.538856 -2.735258 -2.116125 10 6 0 -3.170601 -2.213601 1.232390 11 1 0 -3.539811 -2.734543 2.116119 12 1 0 -2.080378 -2.219089 1.223567 13 1 0 -3.539187 -1.187530 1.222176 14 6 0 -3.170161 -4.348365 0.000093 15 1 0 -2.079962 -4.337099 -0.000128 16 1 0 -3.538585 -4.853210 0.893474 17 1 0 -3.538945 -4.853456 -0.892999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509361 0.000000 3 H 2.128548 1.090257 0.000000 4 H 2.128787 1.090263 1.786927 0.000000 5 H 2.128788 1.090263 1.786927 1.786767 0.000000 6 C 1.509324 2.464489 2.685620 2.685817 3.408552 7 H 2.128762 2.685519 2.444143 3.027614 3.679300 8 H 2.129163 3.408822 3.679239 3.679824 4.232302 9 H 2.128894 2.686234 3.028476 2.445155 3.679808 10 C 1.509324 2.464489 2.685400 3.408551 2.686039 11 H 2.128892 2.685819 3.027510 3.679623 2.444946 12 H 2.129163 3.408821 3.679297 4.232301 3.679767 13 H 2.128764 2.685933 2.444354 3.679483 3.028580 14 C 1.509374 2.464914 3.408719 2.686447 2.686227 15 H 2.128821 3.408882 4.231896 3.679958 3.679934 16 H 2.129129 2.686810 3.680268 3.029197 2.445795 17 H 2.129130 2.686555 3.680201 2.445759 3.028472 6 7 8 9 10 6 C 0.000000 7 H 1.090312 0.000000 8 H 1.090273 1.786684 0.000000 9 H 1.090263 1.786725 1.786697 0.000000 10 C 2.464795 2.686295 2.686618 3.408855 0.000000 11 H 3.408854 3.679713 3.680561 4.232244 1.090263 12 H 2.687031 3.029491 2.446585 3.680643 1.090273 13 H 2.685885 2.444949 3.028236 3.679636 1.090313 14 C 2.464910 3.408892 2.687109 2.686342 2.464908 15 H 2.686351 3.680136 2.446272 3.028483 2.686603 16 H 3.409076 4.232372 3.680812 3.680137 2.686599 17 H 2.686856 3.680356 3.029867 2.445976 3.409075 11 12 13 14 15 11 H 0.000000 12 H 1.786697 0.000000 13 H 1.786724 1.786684 0.000000 14 C 2.686750 2.686695 3.408892 0.000000 15 H 3.029495 2.446098 3.680102 1.090256 0.000000 16 H 2.446142 3.028848 3.680388 1.090291 1.786750 17 H 3.680297 3.680646 4.232373 1.090290 1.786750 16 17 16 H 0.000000 17 H 1.786473 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): 4.6184051 4.6178889 4.6171043 ********************************************************************** 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 1.69270 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 6.780204 0.240638 -0.028877 -0.028861 -0.028861 0.240706 2 C 0.240638 4.928806 0.390115 0.390112 0.390112 -0.045963 3 H -0.028877 0.390115 0.499952 -0.023018 -0.023018 -0.002999 4 H -0.028861 0.390112 -0.023018 0.499912 -0.023032 -0.002990 5 H -0.028861 0.390112 -0.023018 -0.023032 0.499911 0.003866 6 C 0.240706 -0.045963 -0.002999 -0.002990 0.003866 4.928832 7 H -0.028856 -0.003000 0.003165 -0.000390 0.000011 0.390100 8 H -0.028830 0.003863 0.000010 0.000011 -0.000192 0.390101 9 H -0.028848 -0.002996 -0.000389 0.003159 0.000010 0.390107 10 C 0.240706 -0.045963 -0.002995 0.003866 -0.002995 -0.045940 11 H -0.028848 -0.002994 -0.000391 0.000011 0.003160 0.003863 12 H -0.028829 0.003863 0.000011 -0.000192 0.000010 -0.002987 13 H -0.028856 -0.003002 0.003164 0.000011 -0.000389 -0.002993 14 C 0.240706 -0.045899 0.003864 -0.002990 -0.002987 -0.045908 15 H -0.028857 0.003863 -0.000193 0.000010 0.000010 -0.002985 16 H -0.028832 -0.002992 0.000010 -0.000389 0.003155 0.003860 17 H -0.028831 -0.002990 0.000011 0.003155 -0.000390 -0.002993 7 8 9 10 11 12 1 N -0.028856 -0.028830 -0.028848 0.240706 -0.028848 -0.028829 2 C -0.003000 0.003863 -0.002996 -0.045963 -0.002994 0.003863 3 H 0.003165 0.000010 -0.000389 -0.002995 -0.000391 0.000011 4 H -0.000390 0.000011 0.003159 0.003866 0.000011 -0.000192 5 H 0.000011 -0.000192 0.000010 -0.002995 0.003160 0.000010 6 C 0.390100 0.390101 0.390107 -0.045940 0.003863 -0.002987 7 H 0.499975 -0.023033 -0.023033 -0.002996 0.000010 -0.000388 8 H -0.023033 0.499868 -0.023032 -0.002984 0.000010 0.003151 9 H -0.023033 -0.023032 0.499921 0.003863 -0.000192 0.000010 10 C -0.002996 -0.002984 0.003863 4.928831 0.390107 0.390101 11 H 0.000010 0.000010 -0.000192 0.390107 0.499921 -0.023032 12 H -0.000388 0.003151 0.000010 0.390101 -0.023032 0.499868 13 H 0.003161 -0.000390 0.000011 0.390100 -0.023033 -0.023033 14 C 0.003863 -0.002989 -0.002986 -0.045908 -0.002989 -0.002987 15 H 0.000010 0.003154 -0.000390 -0.002989 -0.000389 0.003155 16 H -0.000192 0.000010 0.000011 -0.002989 0.003153 -0.000389 17 H 0.000011 -0.000388 0.003154 0.003860 0.000010 0.000011 13 14 15 16 17 1 N -0.028856 0.240706 -0.028857 -0.028832 -0.028831 2 C -0.003002 -0.045899 0.003863 -0.002992 -0.002990 3 H 0.003164 0.003864 -0.000193 0.000010 0.000011 4 H 0.000011 -0.002990 0.000010 -0.000389 0.003155 5 H -0.000389 -0.002987 0.000010 0.003155 -0.000390 6 C -0.002993 -0.045908 -0.002985 0.003860 -0.002993 7 H 0.003161 0.003863 0.000010 -0.000192 0.000011 8 H -0.000390 -0.002989 0.003154 0.000010 -0.000388 9 H 0.000011 -0.002986 -0.000390 0.000011 0.003154 10 C 0.390100 -0.045908 -0.002989 -0.002989 0.003860 11 H -0.023033 -0.002989 -0.000389 0.003153 0.000010 12 H -0.023033 -0.002987 0.003155 -0.000389 0.000011 13 H 0.499976 0.003863 0.000010 0.000011 -0.000192 14 C 0.003863 4.928871 0.390107 0.390096 0.390096 15 H 0.000010 0.390107 0.499885 -0.023023 -0.023023 16 H 0.000011 0.390096 -0.023023 0.499880 -0.023051 17 H -0.000192 0.390096 -0.023023 -0.023051 0.499879 Mulliken charges: 1 1 N -0.396775 2 C -0.195571 3 H 0.181578 4 H 0.181617 5 H 0.181617 6 C -0.195675 7 H 0.181582 8 H 0.181659 9 H 0.181621 10 C -0.195675 11 H 0.181621 12 H 0.181658 13 H 0.181582 14 C -0.195825 15 H 0.181643 16 H 0.181671 17 H 0.181671 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.396775 2 C 0.349241 6 C 0.349187 10 C 0.349187 14 C 0.349160 Electronic spatial extent (au): = 3754.4249 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -17.6441 Y= -14.0507 Z= 0.0000 Tot= 22.5552 Quadrupole moment (field-independent basis, Debye-Ang): XX= 38.9720 YY= 15.2657 ZZ= -25.8394 XY= 51.6144 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 29.5059 YY= 5.7996 ZZ= -35.3055 XY= 51.6144 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 45.5747 YYY= 105.6847 ZZZ= 0.0000 XYY= -55.5117 XXY= -114.0093 XXZ= 0.0003 XZZ= 95.4874 YZZ= 76.3879 YYZ= -0.0003 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1369.4996 YYYY= -1136.7976 ZZZZ= -171.5282 XXXY= -133.2572 XXXZ= -0.0014 YYYX= -397.6975 YYYZ= 0.0021 ZZZX= -0.0026 ZZZY= 0.0014 XXYY= -79.6476 XXZZ= -413.2079 YYZZ= -282.9809 XXYZ= -0.0023 YYXZ= 0.0015 ZZXY= -277.7491 N-N= 2.130936589753D+02 E-N=-9.116469451409D+02 KE= 2.120109199465D+02 1\1\GINC-CX1-29-10-2\FOpt\RB3LYP\6-31G(d,p)\C4H12N1(1+)\SCAN-USER-1\14 -Oct-2013\0\\# opt b3lyp/6-31g(d,p) nosymm geom=connectivity\\[N(CH3)4 ]+ Optimisation\\1,1\N,-3.6733152216,-2.9253243463,-0.0000004739\C,-5. 1826760889,-2.9251347021,-0.0000784673\H,-5.5349762565,-1.8933669518,0 .0000951075\H,-5.5354560455,-3.4407704396,-0.893577258\H,-5.5355502726 ,-3.4411036773,0.8931899565\C,-3.1704733639,-2.2137153839,-1.232405013 9\H,-3.5397940649,-1.1879036439,-1.2227723293\H,-2.0802508521,-2.21842 39953,-1.2230183114\H,-3.5388561244,-2.7352579887,-2.1161254601\C,-3.1 706008334,-2.2136008872,1.2323899629\H,-3.5398105039,-2.7345429372,2.1 161187869\H,-2.0803777538,-2.2190890171,1.2235668542\H,-3.5391867882,- 1.1875295204,1.2221761369\C,-3.1701606008,-4.3483649673,0.0000932098\H ,-2.0799623982,-4.3370989989,-0.0001278323\H,-3.5385850566,-4.85320996 84,0.8934740981\H,-3.5389452647,-4.8534558045,-0.8929990165\\Version=E S64L-G09RevD.01\HF=-214.1812726\RMSD=5.498e-09\RMSF=4.413e-05\Dipole=0 .0000936,-0.0001367,0.0000001\Quadrupole=21.9369156,4.311855,-26.24877 07,38.3740482,-0.0000001,-0.0000017\PG=C01 [X(C4H12N1)]\\@ SACRED COWS MAKE GREAT HAMBURGERS -- ROBERT REISNER Job cpu time: 0 days 0 hours 2 minutes 57.4 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 14 12:52:33 2013.