Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/63958/Gau-19796.inp -scrdir=/home/scan-user-1/run/63958/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 19797. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 19-Oct-2012 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2729146.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=15/3(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=3/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15/3(-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 -------------------- Charge = 1 Multiplicity = 1 Symbolic Z-Matrix: C -2.48595 0.22524 0. H -2.84262 -0.28085 0.87267 H -2.8426 1.23405 0.00196 H -2.84262 -0.27746 -0.87463 C -0.4326 0.95118 -1.2574 H -0.78957 1.95988 -1.25759 H 0.6374 0.95149 -1.25722 H -0.78897 0.44657 -2.13106 C -0.43263 -1.22671 0. H 0.63737 -1.22672 -0.00026 H -0.78909 -1.73103 0.87378 H -0.78951 -1.73118 -0.87352 C -0.4326 0.95118 1.2574 H -0.78944 0.4469 2.13106 H 0.6374 0.951 1.2575 H -0.7891 1.96005 1.25731 N -0.94595 0.22523 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.07 estimate D2E/DX2 ! ! R4 R(1,17) 1.54 estimate D2E/DX2 ! ! R5 R(5,6) 1.07 estimate D2E/DX2 ! ! R6 R(5,7) 1.07 estimate D2E/DX2 ! ! R7 R(5,8) 1.07 estimate D2E/DX2 ! ! R8 R(5,17) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.07 estimate D2E/DX2 ! ! R12 R(9,17) 1.54 estimate D2E/DX2 ! ! R13 R(13,14) 1.07 estimate D2E/DX2 ! ! R14 R(13,15) 1.07 estimate D2E/DX2 ! ! R15 R(13,16) 1.07 estimate D2E/DX2 ! ! R16 R(13,17) 1.54 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4713 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,17) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,17) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,17) 109.4712 estimate D2E/DX2 ! ! A7 A(6,5,7) 109.4713 estimate D2E/DX2 ! ! A8 A(6,5,8) 109.4712 estimate D2E/DX2 ! ! A9 A(6,5,17) 109.4712 estimate D2E/DX2 ! ! A10 A(7,5,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,5,17) 109.4712 estimate D2E/DX2 ! ! A12 A(8,5,17) 109.4712 estimate D2E/DX2 ! ! A13 A(10,9,11) 109.4713 estimate D2E/DX2 ! ! A14 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A15 A(10,9,17) 109.4712 estimate D2E/DX2 ! ! A16 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A17 A(11,9,17) 109.4712 estimate D2E/DX2 ! ! A18 A(12,9,17) 109.4712 estimate D2E/DX2 ! ! A19 A(14,13,15) 109.4713 estimate D2E/DX2 ! ! A20 A(14,13,16) 109.4712 estimate D2E/DX2 ! ! A21 A(14,13,17) 109.4712 estimate D2E/DX2 ! ! A22 A(15,13,16) 109.4712 estimate D2E/DX2 ! ! A23 A(15,13,17) 109.4712 estimate D2E/DX2 ! ! A24 A(16,13,17) 109.4712 estimate D2E/DX2 ! ! A25 A(1,17,5) 109.4712 estimate D2E/DX2 ! ! A26 A(1,17,9) 109.4712 estimate D2E/DX2 ! ! A27 A(1,17,13) 109.4712 estimate D2E/DX2 ! ! A28 A(5,17,9) 109.4712 estimate D2E/DX2 ! ! A29 A(5,17,13) 109.4713 estimate D2E/DX2 ! ! A30 A(9,17,13) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,17,5) 179.8889 estimate D2E/DX2 ! ! D2 D(2,1,17,9) 59.8889 estimate D2E/DX2 ! ! D3 D(2,1,17,13) -60.1111 estimate D2E/DX2 ! ! D4 D(3,1,17,5) -60.1111 estimate D2E/DX2 ! ! D5 D(3,1,17,9) 179.8889 estimate D2E/DX2 ! ! D6 D(3,1,17,13) 59.8889 estimate D2E/DX2 ! ! D7 D(4,1,17,5) 59.8889 estimate D2E/DX2 ! ! D8 D(4,1,17,9) -60.1111 estimate D2E/DX2 ! ! D9 D(4,1,17,13) 179.8889 estimate D2E/DX2 ! ! D10 D(6,5,17,1) 59.9786 estimate D2E/DX2 ! ! D11 D(6,5,17,9) 179.9786 estimate D2E/DX2 ! ! D12 D(6,5,17,13) -60.0214 estimate D2E/DX2 ! ! D13 D(7,5,17,1) 179.9786 estimate D2E/DX2 ! ! D14 D(7,5,17,9) -60.0214 estimate D2E/DX2 ! ! D15 D(7,5,17,13) 59.9786 estimate D2E/DX2 ! ! D16 D(8,5,17,1) -60.0214 estimate D2E/DX2 ! ! D17 D(8,5,17,9) 59.9786 estimate D2E/DX2 ! ! D18 D(8,5,17,13) 179.9786 estimate D2E/DX2 ! ! D19 D(10,9,17,1) 179.9855 estimate D2E/DX2 ! ! D20 D(10,9,17,5) 59.9855 estimate D2E/DX2 ! ! D21 D(10,9,17,13) -60.0146 estimate D2E/DX2 ! ! D22 D(11,9,17,1) -60.0145 estimate D2E/DX2 ! ! D23 D(11,9,17,5) 179.9855 estimate D2E/DX2 ! ! D24 D(11,9,17,13) 59.9855 estimate D2E/DX2 ! ! D25 D(12,9,17,1) 59.9855 estimate D2E/DX2 ! ! D26 D(12,9,17,5) -60.0145 estimate D2E/DX2 ! ! D27 D(12,9,17,13) 179.9855 estimate D2E/DX2 ! ! D28 D(14,13,17,1) 59.9888 estimate D2E/DX2 ! ! D29 D(14,13,17,5) 179.9888 estimate D2E/DX2 ! ! D30 D(14,13,17,9) -60.0112 estimate D2E/DX2 ! ! D31 D(15,13,17,1) 179.9888 estimate D2E/DX2 ! ! D32 D(15,13,17,5) -60.0112 estimate D2E/DX2 ! ! D33 D(15,13,17,9) 59.9888 estimate D2E/DX2 ! ! D34 D(16,13,17,1) -60.0112 estimate D2E/DX2 ! ! D35 D(16,13,17,5) 59.9888 estimate D2E/DX2 ! ! D36 D(16,13,17,9) 179.9888 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 92 maximum allowed number of steps= 102. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.485946 0.225244 0.000000 2 1 0 -2.842619 -0.280848 0.872672 3 1 0 -2.842600 1.234052 0.001956 4 1 0 -2.842619 -0.277459 -0.874628 5 6 0 -0.432604 0.951182 -1.257405 6 1 0 -0.789566 1.959883 -1.257594 7 1 0 0.637396 0.951494 -1.257216 8 1 0 -0.788969 0.446565 -2.131056 9 6 0 -0.432630 -1.226707 0.000000 10 1 0 0.637370 -1.226720 -0.000256 11 1 0 -0.789094 -1.731031 0.873779 12 1 0 -0.789512 -1.731180 -0.873523 13 6 0 -0.432604 0.951182 1.257405 14 1 0 -0.789438 0.446896 2.131056 15 1 0 0.637396 0.950998 1.257503 16 1 0 -0.789097 1.960048 1.257307 17 7 0 -0.945946 0.225225 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 H 1.070000 1.747303 1.747303 0.000000 5 C 2.514809 3.444313 2.733878 2.732078 0.000000 6 H 2.732804 3.711324 2.515600 3.060619 1.070000 7 H 3.444314 4.262111 3.711567 3.710419 1.070000 8 H 2.733151 3.710659 3.063866 2.514021 1.070000 9 C 2.514810 2.732078 3.444313 2.733878 2.514809 10 H 3.444314 3.710390 4.262111 3.711596 2.732859 11 H 2.733095 2.513960 3.710618 3.063782 3.444314 12 H 2.732860 3.060704 3.711366 2.515661 2.733095 13 C 2.514809 2.733878 2.732078 3.444313 2.514810 14 H 2.732887 2.515689 3.060744 3.711385 3.444314 15 H 3.444314 3.711609 3.710376 4.262111 2.733068 16 H 2.733068 3.063741 2.513931 3.710598 2.732888 17 N 1.540000 2.148263 2.148263 2.148263 1.540000 6 7 8 9 10 6 H 0.000000 7 H 1.747303 0.000000 8 H 1.747303 1.747303 0.000000 9 C 3.444314 2.733150 2.732804 0.000000 10 H 3.710994 2.514869 3.061802 1.070000 0.000000 11 H 4.262112 3.711059 3.710925 1.070000 1.747303 12 H 3.710990 3.062683 2.514749 1.070000 1.747303 13 C 2.733152 2.732804 3.444315 2.514809 2.733095 14 H 3.711074 3.710911 4.262112 2.733068 3.062558 15 H 3.062643 2.514720 3.710971 2.732886 2.514838 16 H 2.514900 3.061844 3.711015 3.444314 3.711033 17 N 2.148263 2.148263 2.148263 1.540000 2.148263 11 12 13 14 15 11 H 0.000000 12 H 1.747303 0.000000 13 C 2.732859 3.444314 0.000000 14 H 2.514779 3.710999 1.070000 0.000000 15 H 3.061927 3.710986 1.070000 1.747303 0.000000 16 H 3.710952 4.262112 1.070000 1.747303 1.747303 17 N 2.148263 2.148263 1.540000 2.148263 2.148263 16 17 16 H 0.000000 17 N 2.148263 0.000000 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): 4.4684125 4.4684121 4.4684107 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 210.8242935630 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 135 RedAO= T NBF= 135 NBsUse= 135 1.00D-06 NBFU= 135 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=43613902. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -214.175550395 A.U. after 12 cycles Convg = 0.2122D-08 -V/T = 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.64892 -10.40919 -10.40918 -10.40918 -10.40916 Alpha occ. eigenvalues -- -1.17609 -0.92246 -0.92245 -0.92245 -0.81420 Alpha occ. eigenvalues -- -0.69461 -0.69461 -0.69461 -0.62284 -0.62284 Alpha occ. eigenvalues -- -0.58494 -0.58494 -0.58494 -0.57750 -0.57750 Alpha occ. eigenvalues -- -0.57750 Alpha virt. eigenvalues -- -0.13305 -0.07642 -0.06503 -0.06503 -0.06503 Alpha virt. eigenvalues -- -0.02728 -0.02728 -0.02727 -0.00422 -0.00422 Alpha virt. eigenvalues -- -0.00224 -0.00224 -0.00224 0.04390 0.04390 Alpha virt. eigenvalues -- 0.04390 0.28362 0.28362 0.28362 0.29124 Alpha virt. eigenvalues -- 0.29125 0.35879 0.45574 0.45574 0.45574 Alpha virt. eigenvalues -- 0.55073 0.55073 0.55073 0.63064 0.63065 Alpha virt. eigenvalues -- 0.63065 0.67941 0.67941 0.67941 0.68891 Alpha virt. eigenvalues -- 0.73889 0.74434 0.74435 0.74435 0.75233 Alpha virt. eigenvalues -- 0.75233 0.79521 0.79521 0.79521 1.04327 Alpha virt. eigenvalues -- 1.04327 1.25414 1.25415 1.25416 1.28720 Alpha virt. eigenvalues -- 1.28720 1.28720 1.56844 1.58955 1.58956 Alpha virt. eigenvalues -- 1.58956 1.63148 1.63148 1.66322 1.66324 Alpha virt. eigenvalues -- 1.66324 1.84098 1.84098 1.84098 1.84821 Alpha virt. eigenvalues -- 1.89539 1.89540 1.89540 1.89768 1.94452 Alpha virt. eigenvalues -- 1.94452 1.95061 1.95061 1.95062 2.12428 Alpha virt. eigenvalues -- 2.12429 2.12429 2.22158 2.22158 2.22158 Alpha virt. eigenvalues -- 2.40681 2.40682 2.44533 2.44533 2.44533 Alpha virt. eigenvalues -- 2.50330 2.51642 2.51642 2.51642 2.70666 Alpha virt. eigenvalues -- 2.70666 2.70667 2.72968 2.72968 2.77139 Alpha virt. eigenvalues -- 2.77139 2.77139 3.01245 3.08818 3.08818 Alpha virt. eigenvalues -- 3.08818 3.25135 3.25135 3.25135 3.26952 Alpha virt. eigenvalues -- 3.26952 3.26952 3.35691 3.35691 3.92049 Alpha virt. eigenvalues -- 4.28930 4.32959 4.32960 4.32960 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.904612 0.392628 0.392621 0.392628 -0.041130 -0.002397 2 H 0.392628 0.496427 -0.024315 -0.024313 0.003392 0.000004 3 H 0.392621 -0.024315 0.496447 -0.024315 -0.002402 0.002699 4 H 0.392628 -0.024313 -0.024315 0.496428 -0.002404 -0.000332 5 C -0.041130 0.003392 -0.002402 -0.002404 4.904601 0.392626 6 H -0.002397 0.000004 0.002699 -0.000332 0.392626 0.496434 7 H 0.003393 -0.000165 0.000003 0.000004 0.392625 -0.024314 8 H -0.002411 0.000004 -0.000329 0.002707 0.392624 -0.024314 9 C -0.041114 -0.002405 0.003392 -0.002401 -0.041122 0.003393 10 H 0.003392 0.000004 -0.000165 0.000003 -0.002401 0.000004 11 H -0.002411 0.002707 0.000004 -0.000329 0.003393 -0.000165 12 H -0.002397 -0.000332 0.000004 0.002697 -0.002406 0.000004 13 C -0.041130 -0.002401 -0.002405 0.003392 -0.041133 -0.002403 14 H -0.002396 0.002698 -0.000332 0.000004 0.003393 0.000004 15 H 0.003393 0.000003 0.000004 -0.000165 -0.002406 -0.000330 16 H -0.002412 -0.000329 0.002708 0.000004 -0.002401 0.002703 17 N 0.240156 -0.026909 -0.026908 -0.026909 0.240186 -0.026906 7 8 9 10 11 12 1 C 0.003393 -0.002411 -0.041114 0.003392 -0.002411 -0.002397 2 H -0.000165 0.000004 -0.002405 0.000004 0.002707 -0.000332 3 H 0.000003 -0.000329 0.003392 -0.000165 0.000004 0.000004 4 H 0.000004 0.002707 -0.002401 0.000003 -0.000329 0.002697 5 C 0.392625 0.392624 -0.041122 -0.002401 0.003393 -0.002406 6 H -0.024314 -0.024314 0.003393 0.000004 -0.000165 0.000004 7 H 0.496431 -0.024315 -0.002406 0.002703 0.000004 -0.000330 8 H -0.024315 0.496441 -0.002402 -0.000331 0.000004 0.002703 9 C -0.002406 -0.002402 4.904700 0.392625 0.392621 0.392622 10 H 0.002703 -0.000331 0.392625 0.496410 -0.024311 -0.024313 11 H 0.000004 0.000004 0.392621 -0.024311 0.496399 -0.024309 12 H -0.000330 0.002703 0.392622 -0.024313 -0.024309 0.496399 13 C -0.002403 0.003392 -0.041122 -0.002405 -0.002404 0.003393 14 H 0.000004 -0.000165 -0.002404 -0.000330 0.002703 0.000004 15 H 0.002703 0.000004 -0.002402 0.002703 -0.000331 0.000004 16 H -0.000331 0.000004 0.003392 0.000004 0.000004 -0.000165 17 N -0.026907 -0.026904 0.240203 -0.026906 -0.026907 -0.026911 13 14 15 16 17 1 C -0.041130 -0.002396 0.003393 -0.002412 0.240156 2 H -0.002401 0.002698 0.000003 -0.000329 -0.026909 3 H -0.002405 -0.000332 0.000004 0.002708 -0.026908 4 H 0.003392 0.000004 -0.000165 0.000004 -0.026909 5 C -0.041133 0.003393 -0.002406 -0.002401 0.240186 6 H -0.002403 0.000004 -0.000330 0.002703 -0.026906 7 H -0.002403 0.000004 0.002703 -0.000331 -0.026907 8 H 0.003392 -0.000165 0.000004 0.000004 -0.026904 9 C -0.041122 -0.002404 -0.002402 0.003392 0.240203 10 H -0.002405 -0.000330 0.002703 0.000004 -0.026906 11 H -0.002404 0.002703 -0.000331 0.000004 -0.026907 12 H 0.003393 0.000004 0.000004 -0.000165 -0.026911 13 C 4.904601 0.392625 0.392625 0.392624 0.240186 14 H 0.392625 0.496440 -0.024317 -0.024314 -0.026908 15 H 0.392625 -0.024317 0.496431 -0.024312 -0.026907 16 H 0.392624 -0.024314 -0.024312 0.496435 -0.026902 17 N 0.240186 -0.026908 -0.026907 -0.026902 6.781517 Mulliken atomic charges: 1 1 C -0.195022 2 H 0.183301 3 H 0.183287 4 H 0.183300 5 C -0.195034 6 H 0.183293 7 H 0.183301 8 H 0.183288 9 C -0.195172 10 H 0.183313 11 H 0.183329 12 H 0.183333 13 C -0.195034 14 H 0.183293 15 H 0.183300 16 H 0.183289 17 N -0.419364 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.354865 5 C 0.354847 9 C 0.354803 13 C 0.354848 17 N -0.419364 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 599.5470 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.5435 Y= 1.0818 Z= 0.0000 Tot= 4.6705 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.1251 YY= -25.1792 ZZ= -25.4230 XY= -1.0233 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7840 YY= -1.2701 ZZ= -1.5139 XY= -1.0233 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 65.8648 YYY= -18.6907 ZZZ= -0.0037 XYY= 24.9264 XXY= -4.7577 XXZ= 0.0001 XZZ= 25.1569 YZZ= -4.1588 YYZ= 0.0037 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -294.2125 YYYY= -182.4270 ZZZZ= -173.2899 XXXY= 14.8345 XXXZ= 0.0000 YYYX= 13.7064 YYYZ= 0.0024 ZZZX= 0.0111 ZZZY= -0.0007 XXYY= -87.0189 XXZZ= -85.9481 YYZZ= -58.3463 XXYZ= -0.0001 YYXZ= -0.0111 ZZXY= 8.9061 N-N= 2.108242935630D+02 E-N=-9.072956622118D+02 KE= 2.121356269372D+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 6 0.022709838 0.000027361 -0.000001477 2 1 -0.001726388 -0.007385395 0.012715939 3 1 -0.001707531 0.014699561 0.000021384 4 1 -0.001725097 -0.007350731 -0.012735456 5 6 -0.007595223 -0.010777424 0.018618005 6 1 -0.006355741 0.013087224 0.002794216 7 1 0.014431391 -0.001576873 0.002788600 8 1 -0.006334864 -0.008959666 -0.009909849 9 6 -0.007586946 0.021496041 -0.000003731 10 1 0.014440410 0.003231611 -0.000004605 11 1 -0.006339674 -0.004152803 0.012723400 12 1 -0.006346717 -0.004156421 -0.012720806 13 6 -0.007595562 -0.010784345 -0.018614046 14 1 -0.006342566 -0.008955374 0.009911438 15 1 0.014431547 -0.001585523 -0.002783670 16 1 -0.006348133 0.013088184 -0.002798835 17 7 -0.000008745 0.000054571 -0.000000508 ------------------------------------------------------------------- Cartesian Forces: Max 0.022709838 RMS 0.009604591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017550822 RMS 0.006969888 Search for a local minimum. Step number 1 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.04734 Eigenvalues --- 0.04734 0.04734 0.05715 0.05715 0.05715 Eigenvalues --- 0.05715 0.05715 0.05715 0.05715 0.05715 Eigenvalues --- 0.14384 0.14384 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.28519 Eigenvalues --- 0.28519 0.28519 0.28519 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 RFO step: Lambda=-1.21193658D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03881330 RMS(Int)= 0.00033662 Iteration 2 RMS(Cart)= 0.00044951 RMS(Int)= 0.00010749 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00010749 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01444 0.00000 0.03756 0.03756 2.05956 R2 2.02201 0.01443 0.00000 0.03754 0.03754 2.05955 R3 2.02201 0.01444 0.00000 0.03755 0.03755 2.05956 R4 2.91018 -0.01755 0.00000 -0.05903 -0.05903 2.85115 R5 2.02201 0.01446 0.00000 0.03760 0.03760 2.05961 R6 2.02201 0.01443 0.00000 0.03755 0.03755 2.05955 R7 2.02201 0.01443 0.00000 0.03753 0.03753 2.05954 R8 2.91018 -0.01750 0.00000 -0.05886 -0.05886 2.85132 R9 2.02201 0.01444 0.00000 0.03755 0.03755 2.05956 R10 2.02201 0.01446 0.00000 0.03762 0.03762 2.05963 R11 2.02201 0.01446 0.00000 0.03762 0.03762 2.05963 R12 2.91018 -0.01742 0.00000 -0.05860 -0.05860 2.85157 R13 2.02201 0.01443 0.00000 0.03753 0.03753 2.05954 R14 2.02201 0.01443 0.00000 0.03755 0.03755 2.05955 R15 2.02201 0.01445 0.00000 0.03760 0.03760 2.05961 R16 2.91018 -0.01750 0.00000 -0.05886 -0.05886 2.85132 A1 1.91063 0.00332 0.00000 0.01932 0.01911 1.92974 A2 1.91063 0.00330 0.00000 0.01915 0.01894 1.92958 A3 1.91063 -0.00330 0.00000 -0.01920 -0.01940 1.89123 A4 1.91063 0.00332 0.00000 0.01933 0.01912 1.92975 A5 1.91063 -0.00334 0.00000 -0.01938 -0.01958 1.89105 A6 1.91063 -0.00331 0.00000 -0.01921 -0.01941 1.89122 A7 1.91063 0.00325 0.00000 0.01888 0.01868 1.92931 A8 1.91063 0.00327 0.00000 0.01892 0.01872 1.92935 A9 1.91063 -0.00328 0.00000 -0.01907 -0.01927 1.89136 A10 1.91063 0.00326 0.00000 0.01903 0.01883 1.92947 A11 1.91063 -0.00322 0.00000 -0.01870 -0.01889 1.89174 A12 1.91063 -0.00328 0.00000 -0.01906 -0.01925 1.89138 A13 1.91063 0.00326 0.00000 0.01895 0.01876 1.92939 A14 1.91063 0.00326 0.00000 0.01895 0.01875 1.92938 A15 1.91063 -0.00327 0.00000 -0.01896 -0.01915 1.89148 A16 1.91063 0.00323 0.00000 0.01868 0.01848 1.92911 A17 1.91063 -0.00324 0.00000 -0.01881 -0.01900 1.89163 A18 1.91063 -0.00323 0.00000 -0.01881 -0.01900 1.89163 A19 1.91063 0.00326 0.00000 0.01903 0.01883 1.92946 A20 1.91063 0.00327 0.00000 0.01892 0.01872 1.92935 A21 1.91063 -0.00328 0.00000 -0.01906 -0.01926 1.89138 A22 1.91063 0.00325 0.00000 0.01889 0.01869 1.92932 A23 1.91063 -0.00322 0.00000 -0.01870 -0.01889 1.89174 A24 1.91063 -0.00328 0.00000 -0.01907 -0.01927 1.89137 A25 1.91063 -0.00001 0.00000 -0.00020 -0.00020 1.91043 A26 1.91063 0.00000 0.00000 -0.00008 -0.00008 1.91055 A27 1.91063 -0.00001 0.00000 -0.00021 -0.00021 1.91043 A28 1.91063 0.00001 0.00000 0.00021 0.00021 1.91084 A29 1.91063 0.00000 0.00000 0.00008 0.00008 1.91071 A30 1.91063 0.00001 0.00000 0.00020 0.00020 1.91084 D1 3.13965 0.00001 0.00000 0.00040 0.00040 3.14006 D2 1.04526 0.00000 0.00000 0.00032 0.00032 1.04558 D3 -1.04914 0.00000 0.00000 0.00025 0.00025 -1.04889 D4 -1.04914 0.00001 0.00000 0.00043 0.00043 -1.04871 D5 3.13965 0.00000 0.00000 0.00035 0.00035 3.14001 D6 1.04526 0.00000 0.00000 0.00028 0.00028 1.04554 D7 1.04526 0.00001 0.00000 0.00047 0.00047 1.04573 D8 -1.04914 0.00001 0.00000 0.00039 0.00039 -1.04874 D9 3.13965 0.00000 0.00000 0.00032 0.00032 3.13997 D10 1.04682 -0.00001 0.00000 -0.00043 -0.00043 1.04639 D11 3.14122 -0.00002 0.00000 -0.00053 -0.00053 3.14069 D12 -1.04757 0.00001 0.00000 -0.00011 -0.00010 -1.04768 D13 3.14122 -0.00001 0.00000 -0.00044 -0.00044 3.14078 D14 -1.04757 -0.00002 0.00000 -0.00054 -0.00054 -1.04811 D15 1.04682 0.00001 0.00000 -0.00011 -0.00011 1.04671 D16 -1.04757 0.00000 0.00000 -0.00026 -0.00026 -1.04783 D17 1.04682 -0.00001 0.00000 -0.00035 -0.00035 1.04647 D18 3.14122 0.00002 0.00000 0.00007 0.00007 3.14129 D19 3.14134 0.00000 0.00000 -0.00002 -0.00002 3.14132 D20 1.04694 0.00001 0.00000 0.00015 0.00015 1.04709 D21 -1.04745 -0.00001 0.00000 -0.00020 -0.00020 -1.04765 D22 -1.04745 0.00001 0.00000 0.00006 0.00006 -1.04739 D23 3.14134 0.00002 0.00000 0.00023 0.00023 3.14157 D24 1.04694 0.00000 0.00000 -0.00011 -0.00011 1.04683 D25 1.04694 -0.00001 0.00000 -0.00010 -0.00010 1.04684 D26 -1.04745 0.00000 0.00000 0.00007 0.00007 -1.04738 D27 3.14134 -0.00002 0.00000 -0.00028 -0.00028 3.14106 D28 1.04700 0.00000 0.00000 0.00022 0.00022 1.04723 D29 3.14140 -0.00002 0.00000 -0.00011 -0.00010 3.14129 D30 -1.04739 0.00001 0.00000 0.00032 0.00032 -1.04707 D31 3.14140 0.00001 0.00000 0.00040 0.00040 -3.14139 D32 -1.04739 -0.00001 0.00000 0.00007 0.00007 -1.04732 D33 1.04700 0.00002 0.00000 0.00050 0.00050 1.04750 D34 -1.04739 0.00001 0.00000 0.00040 0.00040 -1.04700 D35 1.04700 -0.00001 0.00000 0.00007 0.00007 1.04707 D36 3.14140 0.00002 0.00000 0.00050 0.00049 -3.14129 Item Value Threshold Converged? Maximum Force 0.017551 0.000450 NO RMS Force 0.006970 0.000300 NO Maximum Displacement 0.094031 0.001800 NO RMS Displacement 0.039182 0.001200 NO Predicted change in Energy=-6.298668D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.454574 0.225379 0.000000 2 1 0 -2.797927 -0.293246 0.894965 3 1 0 -2.797543 1.259874 0.001668 4 1 0 -2.797921 -0.290368 -0.896628 5 6 0 -0.443060 0.936582 -1.231991 6 1 0 -0.816841 1.960224 -1.214048 7 1 0 0.646617 0.926985 -1.213932 8 1 0 -0.815807 0.408648 -2.109567 9 6 0 -0.443112 -1.197606 -0.000038 10 1 0 0.646565 -1.176961 -0.000324 11 1 0 -0.816052 -1.693930 0.895772 12 1 0 -0.816515 -1.694051 -0.895592 13 6 0 -0.443062 0.936514 1.232028 14 1 0 -0.816320 0.408890 2.109576 15 1 0 0.646616 0.926373 1.214284 16 1 0 -0.816333 1.960335 1.213830 17 7 0 -0.945813 0.225185 -0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089874 0.000000 3 H 1.089867 1.791692 0.000000 4 H 1.089873 1.791595 1.791699 0.000000 5 C 2.463696 3.403206 2.677689 2.676423 0.000000 6 H 2.676896 3.667528 2.427269 3.015061 1.089898 7 H 3.403420 4.219157 3.667524 3.667079 1.089869 8 H 2.677577 3.667242 3.018141 2.426648 1.089859 9 C 2.463913 2.676575 3.403315 2.678074 2.464237 10 H 3.403472 3.667017 4.219010 3.667955 2.677937 11 H 2.677855 2.426879 3.667517 3.018359 3.403834 12 H 2.677598 3.015682 3.668135 2.428229 2.678220 13 C 2.463694 2.677930 2.676178 3.403201 2.464019 14 H 2.677287 2.427971 3.015410 3.667828 3.403505 15 H 3.403419 3.668011 3.666591 4.219152 2.678014 16 H 2.677180 3.017784 2.425938 3.666932 2.677582 17 N 1.508761 2.121335 2.121199 2.121329 1.508855 6 7 8 9 10 6 H 0.000000 7 H 1.791450 0.000000 8 H 1.791464 1.791512 0.000000 9 C 3.403731 2.678607 2.677511 0.000000 10 H 3.668326 2.428875 3.016884 1.089872 0.000000 11 H 4.219501 3.668712 3.667819 1.089907 1.791506 12 H 3.668125 3.018597 2.427979 1.089910 1.791505 13 C 2.677869 2.677725 3.403503 2.464235 2.678199 14 H 3.667849 3.668012 4.219142 2.677795 3.017719 15 H 3.017839 2.428217 3.668065 2.678315 2.428844 16 H 2.427879 3.016963 3.667792 3.403728 3.668360 17 N 2.121534 2.121788 2.121515 1.508988 2.121716 11 12 13 14 15 11 H 0.000000 12 H 1.791364 0.000000 13 C 2.677952 3.403837 0.000000 14 H 2.427997 3.667886 1.089862 0.000000 15 H 3.017753 3.668644 1.089869 1.791512 0.000000 16 H 3.668081 4.219503 1.089896 1.791464 1.791451 17 N 2.121851 2.121855 1.508855 2.121516 2.121787 16 17 16 H 0.000000 17 N 2.121532 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): 4.6310822 4.6304915 4.6295746 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.3528628805 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 135 RedAO= T NBF= 135 NBsUse= 135 1.00D-06 NBFU= 135 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=43613902. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -214.181110044 A.U. after 10 cycles Convg = 0.5562D-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 6 0.002477322 -0.000000106 -0.000000781 2 1 -0.001394819 0.000199913 -0.000329517 3 1 -0.001379411 -0.000378825 -0.000008343 4 1 -0.001394412 0.000185046 0.000337923 5 6 -0.000847151 -0.001216001 0.002071235 6 1 0.000633338 0.000348710 -0.001221999 7 1 0.000109459 0.000712498 -0.001252515 8 1 0.000643066 0.000906750 -0.000922238 9 6 -0.000817401 0.002407796 -0.000005066 10 1 0.000093616 -0.001398710 -0.000000473 11 1 0.000642449 -0.001241116 -0.000346522 12 1 0.000641232 -0.001240876 0.000346589 13 6 -0.000847160 -0.001224908 -0.002065968 14 1 0.000642683 0.000906962 0.000922176 15 1 0.000109300 0.000711759 0.001253012 16 1 0.000634348 0.000348725 0.001222227 17 7 0.000053541 -0.000027618 0.000000258 ------------------------------------------------------------------- Cartesian Forces: Max 0.002477322 RMS 0.000993161 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001691320 RMS 0.000891431 Search for a local minimum. Step number 2 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.56D-03 DEPred=-6.30D-03 R= 8.83D-01 SS= 1.41D+00 RLast= 1.99D-01 DXNew= 5.0454D-01 5.9588D-01 Trust test= 8.83D-01 RLast= 1.99D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.04730 Eigenvalues --- 0.04734 0.04736 0.05917 0.05917 0.05917 Eigenvalues --- 0.05918 0.05920 0.05920 0.05921 0.05922 Eigenvalues --- 0.14384 0.14384 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.17403 0.28519 Eigenvalues --- 0.28519 0.28519 0.30303 0.36400 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 RFO step: Lambda=-2.38664501D-04 EMin= 2.29999718D-03 Quartic linear search produced a step of -0.07811. Iteration 1 RMS(Cart)= 0.00802010 RMS(Int)= 0.00002878 Iteration 2 RMS(Cart)= 0.00002548 RMS(Int)= 0.00001212 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001212 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05956 0.00007 -0.00293 0.00404 0.00110 2.06067 R2 2.05955 0.00008 -0.00293 0.00404 0.00111 2.06066 R3 2.05956 0.00007 -0.00293 0.00404 0.00110 2.06066 R4 2.85115 0.00169 0.00461 -0.00065 0.00396 2.85510 R5 2.05961 0.00009 -0.00294 0.00408 0.00114 2.06075 R6 2.05955 0.00008 -0.00293 0.00406 0.00113 2.06068 R7 2.05954 0.00008 -0.00293 0.00406 0.00113 2.06066 R8 2.85132 0.00162 0.00460 -0.00088 0.00372 2.85504 R9 2.05956 0.00007 -0.00293 0.00402 0.00108 2.06064 R10 2.05963 0.00006 -0.00294 0.00401 0.00108 2.06070 R11 2.05963 0.00006 -0.00294 0.00402 0.00108 2.06071 R12 2.85157 0.00158 0.00458 -0.00098 0.00359 2.85517 R13 2.05954 0.00008 -0.00293 0.00406 0.00113 2.06067 R14 2.05955 0.00008 -0.00293 0.00406 0.00113 2.06068 R15 2.05961 0.00009 -0.00294 0.00408 0.00114 2.06075 R16 2.85132 0.00162 0.00460 -0.00087 0.00372 2.85505 A1 1.92974 -0.00148 -0.00149 -0.00651 -0.00803 1.92171 A2 1.92958 -0.00149 -0.00148 -0.00651 -0.00802 1.92156 A3 1.89123 0.00156 0.00152 0.00689 0.00838 1.89961 A4 1.92975 -0.00148 -0.00149 -0.00651 -0.00802 1.92173 A5 1.89105 0.00152 0.00153 0.00663 0.00814 1.89919 A6 1.89122 0.00156 0.00152 0.00688 0.00838 1.89960 A7 1.92931 -0.00147 -0.00146 -0.00651 -0.00799 1.92133 A8 1.92935 -0.00147 -0.00146 -0.00647 -0.00795 1.92140 A9 1.89136 0.00151 0.00150 0.00662 0.00810 1.89947 A10 1.92947 -0.00149 -0.00147 -0.00656 -0.00805 1.92141 A11 1.89174 0.00155 0.00148 0.00689 0.00834 1.90008 A12 1.89138 0.00155 0.00150 0.00687 0.00835 1.89973 A13 1.92939 -0.00146 -0.00146 -0.00642 -0.00791 1.92148 A14 1.92938 -0.00146 -0.00146 -0.00642 -0.00791 1.92148 A15 1.89148 0.00149 0.00150 0.00650 0.00797 1.89946 A16 1.92911 -0.00148 -0.00144 -0.00657 -0.00804 1.92107 A17 1.89163 0.00155 0.00148 0.00688 0.00834 1.89997 A18 1.89163 0.00155 0.00148 0.00687 0.00833 1.89996 A19 1.92946 -0.00149 -0.00147 -0.00656 -0.00806 1.92141 A20 1.92935 -0.00147 -0.00146 -0.00647 -0.00795 1.92140 A21 1.89138 0.00155 0.00150 0.00687 0.00835 1.89973 A22 1.92932 -0.00147 -0.00146 -0.00651 -0.00799 1.92133 A23 1.89174 0.00155 0.00148 0.00689 0.00834 1.90008 A24 1.89137 0.00151 0.00150 0.00663 0.00811 1.89948 A25 1.91043 -0.00001 0.00002 -0.00007 -0.00006 1.91037 A26 1.91055 0.00003 0.00001 0.00032 0.00032 1.91088 A27 1.91043 -0.00001 0.00002 -0.00007 -0.00005 1.91038 A28 1.91084 -0.00001 -0.00002 -0.00009 -0.00011 1.91073 A29 1.91071 0.00002 -0.00001 0.00000 0.00000 1.91071 A30 1.91084 -0.00001 -0.00002 -0.00009 -0.00011 1.91073 D1 3.14006 0.00000 -0.00003 0.00213 0.00210 -3.14103 D2 1.04558 0.00001 -0.00003 0.00210 0.00207 1.04765 D3 -1.04889 0.00001 -0.00002 0.00205 0.00203 -1.04685 D4 -1.04871 0.00000 -0.00003 0.00208 0.00205 -1.04665 D5 3.14001 0.00001 -0.00003 0.00205 0.00202 -3.14116 D6 1.04554 0.00001 -0.00002 0.00200 0.00198 1.04752 D7 1.04573 0.00000 -0.00004 0.00204 0.00200 1.04773 D8 -1.04874 0.00000 -0.00003 0.00200 0.00197 -1.04678 D9 3.13997 0.00001 -0.00002 0.00196 0.00193 -3.14128 D10 1.04639 -0.00001 0.00003 0.00104 0.00107 1.04746 D11 3.14069 0.00002 0.00004 0.00132 0.00137 -3.14113 D12 -1.04768 0.00000 0.00001 0.00116 0.00117 -1.04651 D13 3.14078 -0.00001 0.00003 0.00100 0.00103 -3.14138 D14 -1.04811 0.00002 0.00004 0.00128 0.00133 -1.04678 D15 1.04671 0.00000 0.00001 0.00112 0.00113 1.04784 D16 -1.04783 -0.00001 0.00002 0.00104 0.00106 -1.04677 D17 1.04647 0.00002 0.00003 0.00133 0.00136 1.04783 D18 3.14129 0.00000 -0.00001 0.00117 0.00116 -3.14074 D19 3.14132 0.00000 0.00000 -0.00015 -0.00015 3.14116 D20 1.04709 0.00000 -0.00001 -0.00020 -0.00021 1.04688 D21 -1.04765 0.00000 0.00002 -0.00010 -0.00008 -1.04773 D22 -1.04739 0.00000 0.00000 -0.00016 -0.00017 -1.04756 D23 3.14157 0.00000 -0.00002 -0.00021 -0.00023 3.14135 D24 1.04683 0.00000 0.00001 -0.00010 -0.00009 1.04674 D25 1.04684 0.00000 0.00001 -0.00014 -0.00013 1.04671 D26 -1.04738 0.00000 -0.00001 -0.00019 -0.00019 -1.04758 D27 3.14106 0.00000 0.00002 -0.00008 -0.00006 3.14100 D28 1.04723 0.00001 -0.00002 -0.00126 -0.00128 1.04595 D29 3.14129 0.00000 0.00001 -0.00139 -0.00138 3.13991 D30 -1.04707 -0.00002 -0.00003 -0.00155 -0.00158 -1.04865 D31 -3.14139 0.00001 -0.00003 -0.00122 -0.00125 3.14054 D32 -1.04732 0.00000 -0.00001 -0.00135 -0.00136 -1.04868 D33 1.04750 -0.00002 -0.00004 -0.00152 -0.00156 1.04594 D34 -1.04700 0.00001 -0.00003 -0.00126 -0.00129 -1.04828 D35 1.04707 0.00000 -0.00001 -0.00139 -0.00139 1.04568 D36 -3.14129 -0.00002 -0.00004 -0.00155 -0.00159 3.14030 Item Value Threshold Converged? Maximum Force 0.001691 0.000450 NO RMS Force 0.000891 0.000300 NO Maximum Displacement 0.020768 0.001800 NO RMS Displacement 0.008026 0.001200 NO Predicted change in Energy=-1.604008D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.456715 0.225253 -0.000007 2 1 0 -2.808917 -0.290483 0.893899 3 1 0 -2.808278 1.257481 -0.000261 4 1 0 -2.808896 -0.290930 -0.893662 5 6 0 -0.442525 0.937636 -1.233480 6 1 0 -0.811521 1.963754 -1.222409 7 1 0 0.647882 0.931689 -1.223873 8 1 0 -0.812151 0.416216 -2.116992 9 6 0 -0.442063 -1.199365 -0.000266 10 1 0 0.648314 -1.187051 -0.000701 11 1 0 -0.810660 -1.703808 0.893497 12 1 0 -0.811369 -1.703717 -0.893792 13 6 0 -0.442528 0.937171 1.233753 14 1 0 -0.812854 0.415905 2.117066 15 1 0 0.647878 0.930480 1.224577 16 1 0 -0.810821 1.963539 1.222650 17 7 0 -0.945858 0.225057 0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090458 0.000000 3 H 1.090455 1.787656 0.000000 4 H 1.090456 1.787561 1.787663 0.000000 5 C 2.466963 3.410840 2.686991 2.687855 0.000000 6 H 2.687623 3.681024 2.445303 3.030047 1.090504 7 H 3.411074 4.234162 3.680817 3.681461 1.090466 8 H 2.687505 3.681299 3.028663 2.446136 1.090456 9 C 2.467460 2.688419 3.411021 2.687994 2.467304 10 H 3.411129 3.681927 4.233646 3.681401 2.687744 11 H 2.688703 2.447554 3.682188 3.030365 3.411273 12 H 2.688297 3.030391 3.681676 2.446648 2.688527 13 C 2.466970 2.687458 2.687408 3.410839 2.467234 14 H 2.687123 2.445279 3.028703 3.680800 3.411086 15 H 3.411078 3.680969 3.681328 4.234155 2.689066 16 H 2.688028 3.030029 2.446194 3.681536 2.687136 17 N 1.510856 2.129747 2.129438 2.129738 1.510824 6 7 8 9 10 6 H 0.000000 7 H 1.787461 0.000000 8 H 1.787499 1.787476 0.000000 9 C 3.411079 2.688232 2.688419 0.000000 10 H 3.681204 2.446470 3.030200 1.090446 0.000000 11 H 4.234156 3.681909 3.682058 1.090477 1.787521 12 H 3.682165 3.030468 2.447517 1.090480 1.787520 13 C 2.687520 2.688672 3.411086 2.467304 2.688147 14 H 3.680752 3.682616 4.234058 2.688806 3.031405 15 H 3.030717 2.448451 3.682694 2.687834 2.446476 16 H 2.445060 3.029523 3.680682 3.411080 3.681288 17 N 2.129649 2.130072 2.129808 1.510890 2.129656 11 12 13 14 15 11 H 0.000000 12 H 1.787289 0.000000 13 C 2.688135 3.411273 0.000000 14 H 2.447511 3.682128 1.090459 0.000000 15 H 3.029261 3.681832 1.090466 1.787473 0.000000 16 H 3.682089 4.234158 1.090502 1.787499 1.787462 17 N 2.130055 2.130052 1.510825 2.129807 2.130072 16 17 16 H 0.000000 17 N 2.129654 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): 4.6109546 4.6104297 4.6097082 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 212.9435525644 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 135 RedAO= T NBF= 135 NBsUse= 135 1.00D-06 NBFU= 135 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=43613902. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -214.181267498 A.U. after 10 cycles Convg = 0.1922D-08 -V/T = 2.0103 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 6 0.000662912 0.000013582 0.000001487 2 1 0.000030520 0.000098973 -0.000192936 3 1 0.000020653 -0.000220526 0.000002573 4 1 0.000028778 0.000105473 0.000188888 5 6 -0.000238140 -0.000312853 0.000551889 6 1 0.000095790 -0.000191572 -0.000052330 7 1 -0.000213977 0.000031585 -0.000047713 8 1 0.000098549 0.000135959 0.000142878 9 6 -0.000225125 0.000651768 0.000000571 10 1 -0.000211470 -0.000062121 0.000002274 11 1 0.000093638 0.000049267 -0.000190149 12 1 0.000097879 0.000051209 0.000191067 13 6 -0.000238100 -0.000312156 -0.000552064 14 1 0.000101767 0.000135451 -0.000145104 15 1 -0.000213925 0.000035005 0.000045456 16 1 0.000091928 -0.000190149 0.000053036 17 7 0.000018324 -0.000018894 0.000000176 ------------------------------------------------------------------- Cartesian Forces: Max 0.000662912 RMS 0.000217639 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000742862 RMS 0.000184070 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 Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.57D-04 DEPred=-1.60D-04 R= 9.82D-01 SS= 1.41D+00 RLast= 4.15D-02 DXNew= 8.4853D-01 1.2460D-01 Trust test= 9.82D-01 RLast= 4.15D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.04732 Eigenvalues --- 0.04733 0.04737 0.05829 0.05829 0.05829 Eigenvalues --- 0.05831 0.05832 0.05832 0.05833 0.05835 Eigenvalues --- 0.14383 0.14386 0.15098 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.28518 Eigenvalues --- 0.28519 0.28519 0.34474 0.37208 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37234 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-5.02071884D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.98989 0.01011 Iteration 1 RMS(Cart)= 0.00102540 RMS(Int)= 0.00000051 Iteration 2 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06067 -0.00022 -0.00001 -0.00050 -0.00051 2.06015 R2 2.06066 -0.00021 -0.00001 -0.00049 -0.00050 2.06016 R3 2.06066 -0.00022 -0.00001 -0.00050 -0.00051 2.06015 R4 2.85510 -0.00074 -0.00004 -0.00244 -0.00248 2.85263 R5 2.06075 -0.00021 -0.00001 -0.00049 -0.00051 2.06025 R6 2.06068 -0.00021 -0.00001 -0.00049 -0.00050 2.06018 R7 2.06066 -0.00021 -0.00001 -0.00050 -0.00051 2.06016 R8 2.85504 -0.00073 -0.00004 -0.00241 -0.00244 2.85260 R9 2.06064 -0.00021 -0.00001 -0.00050 -0.00051 2.06014 R10 2.06070 -0.00021 -0.00001 -0.00048 -0.00050 2.06021 R11 2.06071 -0.00021 -0.00001 -0.00049 -0.00050 2.06020 R12 2.85517 -0.00073 -0.00004 -0.00242 -0.00246 2.85271 R13 2.06067 -0.00022 -0.00001 -0.00050 -0.00051 2.06015 R14 2.06068 -0.00021 -0.00001 -0.00049 -0.00050 2.06018 R15 2.06075 -0.00021 -0.00001 -0.00049 -0.00050 2.06025 R16 2.85505 -0.00073 -0.00004 -0.00241 -0.00245 2.85260 A1 1.92171 -0.00005 0.00008 -0.00063 -0.00055 1.92117 A2 1.92156 -0.00005 0.00008 -0.00070 -0.00061 1.92095 A3 1.89961 0.00004 -0.00008 0.00063 0.00055 1.90016 A4 1.92173 -0.00005 0.00008 -0.00064 -0.00056 1.92117 A5 1.89919 0.00006 -0.00008 0.00074 0.00065 1.89984 A6 1.89960 0.00004 -0.00008 0.00065 0.00056 1.90016 A7 1.92133 -0.00006 0.00008 -0.00071 -0.00063 1.92069 A8 1.92140 -0.00006 0.00008 -0.00071 -0.00063 1.92077 A9 1.89947 0.00006 -0.00008 0.00076 0.00068 1.90015 A10 1.92141 -0.00005 0.00008 -0.00072 -0.00064 1.92078 A11 1.90008 0.00006 -0.00008 0.00072 0.00064 1.90072 A12 1.89973 0.00005 -0.00008 0.00071 0.00062 1.90035 A13 1.92148 -0.00006 0.00008 -0.00071 -0.00063 1.92086 A14 1.92148 -0.00006 0.00008 -0.00070 -0.00062 1.92086 A15 1.89946 0.00007 -0.00008 0.00082 0.00074 1.90020 A16 1.92107 -0.00006 0.00008 -0.00078 -0.00070 1.92037 A17 1.89997 0.00005 -0.00008 0.00070 0.00062 1.90059 A18 1.89996 0.00006 -0.00008 0.00071 0.00063 1.90059 A19 1.92141 -0.00005 0.00008 -0.00071 -0.00063 1.92078 A20 1.92140 -0.00006 0.00008 -0.00070 -0.00062 1.92078 A21 1.89973 0.00005 -0.00008 0.00071 0.00063 1.90035 A22 1.92133 -0.00006 0.00008 -0.00072 -0.00064 1.92070 A23 1.90008 0.00006 -0.00008 0.00072 0.00064 1.90072 A24 1.89948 0.00006 -0.00008 0.00075 0.00067 1.90014 A25 1.91037 0.00000 0.00000 -0.00006 -0.00006 1.91031 A26 1.91088 -0.00001 0.00000 -0.00007 -0.00007 1.91081 A27 1.91038 0.00000 0.00000 -0.00007 -0.00007 1.91031 A28 1.91073 0.00001 0.00000 0.00008 0.00008 1.91081 A29 1.91071 0.00000 0.00000 0.00003 0.00003 1.91074 A30 1.91073 0.00001 0.00000 0.00008 0.00008 1.91081 D1 -3.14103 0.00000 -0.00002 -0.00088 -0.00090 3.14126 D2 1.04765 -0.00001 -0.00002 -0.00090 -0.00092 1.04673 D3 -1.04685 -0.00001 -0.00002 -0.00091 -0.00093 -1.04779 D4 -1.04665 0.00000 -0.00002 -0.00083 -0.00085 -1.04751 D5 -3.14116 0.00000 -0.00002 -0.00085 -0.00088 3.14115 D6 1.04752 0.00000 -0.00002 -0.00087 -0.00089 1.04663 D7 1.04773 0.00000 -0.00002 -0.00079 -0.00081 1.04692 D8 -1.04678 0.00000 -0.00002 -0.00081 -0.00083 -1.04761 D9 -3.14128 0.00000 -0.00002 -0.00083 -0.00084 3.14106 D10 1.04746 0.00000 -0.00001 -0.00037 -0.00038 1.04708 D11 -3.14113 -0.00001 -0.00001 -0.00044 -0.00045 -3.14158 D12 -1.04651 0.00000 -0.00001 -0.00027 -0.00028 -1.04679 D13 -3.14138 0.00000 -0.00001 -0.00036 -0.00037 3.14144 D14 -1.04678 0.00000 -0.00001 -0.00042 -0.00044 -1.04722 D15 1.04784 0.00000 -0.00001 -0.00026 -0.00027 1.04757 D16 -1.04677 0.00000 -0.00001 -0.00038 -0.00039 -1.04716 D17 1.04783 -0.00001 -0.00001 -0.00045 -0.00046 1.04737 D18 -3.14074 0.00000 -0.00001 -0.00029 -0.00030 -3.14103 D19 3.14116 0.00000 0.00000 0.00052 0.00052 -3.14150 D20 1.04688 0.00000 0.00000 0.00058 0.00059 1.04747 D21 -1.04773 0.00000 0.00000 0.00044 0.00045 -1.04728 D22 -1.04756 0.00000 0.00000 0.00057 0.00057 -1.04698 D23 3.14135 0.00001 0.00000 0.00063 0.00063 -3.14121 D24 1.04674 0.00000 0.00000 0.00049 0.00049 1.04723 D25 1.04671 0.00000 0.00000 0.00046 0.00046 1.04717 D26 -1.04758 0.00000 0.00000 0.00053 0.00053 -1.04705 D27 3.14100 0.00000 0.00000 0.00039 0.00039 3.14139 D28 1.04595 0.00000 0.00001 0.00127 0.00128 1.04723 D29 3.13991 0.00000 0.00001 0.00118 0.00119 3.14110 D30 -1.04865 0.00001 0.00002 0.00135 0.00136 -1.04729 D31 3.14054 0.00000 0.00001 0.00126 0.00127 -3.14137 D32 -1.04868 0.00000 0.00001 0.00116 0.00118 -1.04750 D33 1.04594 0.00001 0.00002 0.00133 0.00135 1.04729 D34 -1.04828 0.00000 0.00001 0.00126 0.00127 -1.04701 D35 1.04568 0.00000 0.00001 0.00117 0.00118 1.04686 D36 3.14030 0.00001 0.00002 0.00133 0.00135 -3.14153 Item Value Threshold Converged? Maximum Force 0.000743 0.000450 NO RMS Force 0.000184 0.000300 YES Maximum Displacement 0.002606 0.001800 NO RMS Displacement 0.001026 0.001200 YES Predicted change in Energy=-4.707713D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.455336 0.225404 0.000002 2 1 0 -2.808058 -0.290803 0.893099 3 1 0 -2.807385 1.257184 0.000547 4 1 0 -2.808066 -0.289865 -0.893634 5 6 0 -0.442912 0.936896 -1.232514 6 1 0 -0.811721 1.962807 -1.222343 7 1 0 0.647235 0.931554 -1.223385 8 1 0 -0.811885 0.415775 -2.116143 9 6 0 -0.442668 -1.198222 -0.000125 10 1 0 0.647450 -1.186901 -0.000030 11 1 0 -0.811418 -1.703126 0.892994 12 1 0 -0.811263 -1.702918 -0.893424 13 6 0 -0.442908 0.936673 1.232636 14 1 0 -0.811819 0.415350 2.116171 15 1 0 0.647239 0.931393 1.223465 16 1 0 -0.811776 1.962565 1.222686 17 7 0 -0.945791 0.225060 -0.000002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090187 0.000000 3 H 1.090188 1.786873 0.000000 4 H 1.090186 1.786734 1.786875 0.000000 5 C 2.464785 3.408723 2.685844 2.685840 0.000000 6 H 2.685920 3.679568 2.444594 3.027866 1.090236 7 H 3.408998 4.232341 3.679463 3.679634 1.090199 8 H 2.686120 3.679606 3.028261 2.444830 1.090188 9 C 2.465267 2.686322 3.408945 2.686742 2.465261 10 H 3.409089 3.679838 4.231954 3.680189 2.686711 11 H 2.686844 2.445654 3.680188 3.029183 3.409296 12 H 2.686934 3.028683 3.680475 2.446210 2.686873 13 C 2.464783 2.686246 2.685427 3.408723 2.465150 14 H 2.686149 2.445307 3.027678 3.679845 3.409075 15 H 3.408996 3.679943 3.679143 4.232341 2.687059 16 H 2.685884 3.028438 2.444103 3.679324 2.686273 17 N 1.509545 2.128798 2.128571 2.128801 1.509531 6 7 8 9 10 6 H 0.000000 7 H 1.786627 0.000000 8 H 1.786669 1.786639 0.000000 9 C 3.409123 2.687042 2.686789 0.000000 10 H 3.680202 2.446313 3.029218 1.090177 0.000000 11 H 4.232460 3.680797 3.680305 1.090214 1.786695 12 H 3.680452 3.029280 2.446201 1.090213 1.786693 13 C 2.686242 2.687095 3.409076 2.465254 2.686617 14 H 3.679714 3.680752 4.232314 2.686744 3.029023 15 H 3.028920 2.446849 3.680745 2.687067 2.446243 16 H 2.445029 3.029020 3.679720 3.409118 3.680151 17 N 2.128816 2.129210 2.128933 1.509591 2.128861 11 12 13 14 15 11 H 0.000000 12 H 1.786419 0.000000 13 C 2.686950 3.409291 0.000000 14 H 2.446243 3.680316 1.090187 0.000000 15 H 3.029453 3.680767 1.090199 1.786638 0.000000 16 H 3.680488 4.232457 1.090237 1.786670 1.786629 17 N 2.129178 2.129179 1.509530 2.128930 2.129207 16 17 16 H 0.000000 17 N 2.128814 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): 4.6175781 4.6170463 4.6161201 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0788704169 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 135 RedAO= T NBF= 135 NBsUse= 135 1.00D-06 NBFU= 135 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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. Keep R1 ints in memory in canonical form, NReq=43613902. SCF Done: E(RB3LYP) = -214.181272627 A.U. after 6 cycles Convg = 0.7390D-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 6 0.000054908 -0.000002606 -0.000000201 2 1 -0.000000323 0.000008175 -0.000016657 3 1 -0.000000501 -0.000025452 -0.000002367 4 1 0.000000358 0.000003681 0.000019103 5 6 -0.000021324 -0.000030172 0.000055626 6 1 0.000007000 -0.000016249 -0.000003825 7 1 -0.000019575 0.000005123 -0.000005827 8 1 0.000008205 0.000013690 0.000012660 9 6 -0.000020393 0.000072464 -0.000001179 10 1 -0.000014845 -0.000005288 -0.000000798 11 1 0.000012582 0.000004066 -0.000016584 12 1 0.000010677 0.000003165 0.000016074 13 6 -0.000021337 -0.000030955 -0.000054884 14 1 0.000007087 0.000013583 -0.000011322 15 1 -0.000019767 0.000004426 0.000006568 16 1 0.000008297 -0.000017185 0.000003897 17 7 0.000008952 -0.000000466 -0.000000284 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072464 RMS 0.000021002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000074145 RMS 0.000016854 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 Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -5.13D-06 DEPred=-4.71D-06 R= 1.09D+00 SS= 1.41D+00 RLast= 7.87D-03 DXNew= 8.4853D-01 2.3603D-02 Trust test= 1.09D+00 RLast= 7.87D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00232 0.04732 Eigenvalues --- 0.04733 0.04738 0.05822 0.05822 0.05823 Eigenvalues --- 0.05824 0.05825 0.05825 0.05827 0.05828 Eigenvalues --- 0.14373 0.14386 0.14576 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.28510 Eigenvalues --- 0.28519 0.28519 0.33022 0.36915 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37234 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-4.58267210D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.09761 -0.09639 -0.00122 Iteration 1 RMS(Cart)= 0.00037145 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06015 -0.00002 -0.00005 0.00000 -0.00005 2.06010 R2 2.06016 -0.00002 -0.00005 -0.00001 -0.00006 2.06010 R3 2.06015 -0.00002 -0.00005 0.00000 -0.00005 2.06010 R4 2.85263 -0.00005 -0.00024 0.00003 -0.00021 2.85242 R5 2.06025 -0.00002 -0.00005 0.00000 -0.00005 2.06020 R6 2.06018 -0.00002 -0.00005 0.00000 -0.00005 2.06013 R7 2.06016 -0.00002 -0.00005 0.00000 -0.00005 2.06010 R8 2.85260 -0.00007 -0.00023 -0.00003 -0.00027 2.85233 R9 2.06014 -0.00002 -0.00005 0.00000 -0.00005 2.06009 R10 2.06021 -0.00002 -0.00005 0.00000 -0.00005 2.06016 R11 2.06020 -0.00002 -0.00005 0.00000 -0.00005 2.06016 R12 2.85271 -0.00007 -0.00024 -0.00005 -0.00029 2.85243 R13 2.06015 -0.00002 -0.00005 0.00000 -0.00005 2.06011 R14 2.06018 -0.00002 -0.00005 0.00000 -0.00005 2.06013 R15 2.06025 -0.00002 -0.00005 -0.00001 -0.00005 2.06020 R16 2.85260 -0.00007 -0.00023 -0.00003 -0.00026 2.85233 A1 1.92117 -0.00001 -0.00006 -0.00001 -0.00007 1.92109 A2 1.92095 -0.00001 -0.00007 -0.00002 -0.00009 1.92085 A3 1.90016 0.00001 0.00006 0.00002 0.00009 1.90024 A4 1.92117 -0.00001 -0.00006 -0.00001 -0.00007 1.92110 A5 1.89984 0.00001 0.00007 0.00000 0.00008 1.89992 A6 1.90016 0.00001 0.00006 0.00001 0.00008 1.90024 A7 1.92069 -0.00001 -0.00007 0.00000 -0.00007 1.92062 A8 1.92077 -0.00001 -0.00007 0.00000 -0.00007 1.92071 A9 1.90015 0.00000 0.00008 -0.00002 0.00006 1.90021 A10 1.92078 -0.00001 -0.00007 0.00000 -0.00007 1.92071 A11 1.90072 0.00001 0.00007 0.00001 0.00008 1.90080 A12 1.90035 0.00001 0.00007 0.00000 0.00007 1.90043 A13 1.92086 -0.00001 -0.00007 0.00000 -0.00007 1.92079 A14 1.92086 -0.00001 -0.00007 0.00000 -0.00007 1.92078 A15 1.90020 0.00001 0.00008 0.00001 0.00009 1.90029 A16 1.92037 -0.00001 -0.00008 0.00000 -0.00008 1.92029 A17 1.90059 0.00001 0.00007 0.00000 0.00007 1.90066 A18 1.90059 0.00001 0.00007 -0.00001 0.00007 1.90066 A19 1.92078 -0.00001 -0.00007 0.00000 -0.00007 1.92070 A20 1.92078 -0.00001 -0.00007 0.00000 -0.00007 1.92071 A21 1.90035 0.00001 0.00007 0.00000 0.00007 1.90042 A22 1.92070 -0.00001 -0.00007 0.00000 -0.00007 1.92062 A23 1.90072 0.00001 0.00007 0.00001 0.00008 1.90080 A24 1.90014 0.00001 0.00008 -0.00001 0.00007 1.90021 A25 1.91031 0.00000 -0.00001 0.00003 0.00002 1.91033 A26 1.91081 0.00000 -0.00001 -0.00001 -0.00002 1.91079 A27 1.91031 0.00000 -0.00001 0.00003 0.00003 1.91034 A28 1.91081 0.00000 0.00001 -0.00002 -0.00001 1.91080 A29 1.91074 0.00000 0.00000 -0.00002 -0.00001 1.91073 A30 1.91081 0.00000 0.00001 -0.00001 0.00000 1.91080 D1 3.14126 0.00000 -0.00009 0.00084 0.00076 -3.14117 D2 1.04673 0.00000 -0.00009 0.00086 0.00077 1.04750 D3 -1.04779 0.00000 -0.00009 0.00086 0.00077 -1.04702 D4 -1.04751 0.00000 -0.00008 0.00085 0.00077 -1.04674 D5 3.14115 0.00000 -0.00008 0.00086 0.00078 -3.14126 D6 1.04663 0.00000 -0.00008 0.00086 0.00078 1.04741 D7 1.04692 0.00000 -0.00008 0.00085 0.00077 1.04769 D8 -1.04761 0.00000 -0.00008 0.00086 0.00078 -1.04682 D9 3.14106 0.00000 -0.00008 0.00086 0.00078 -3.14134 D10 1.04708 0.00000 -0.00004 0.00034 0.00030 1.04738 D11 -3.14158 0.00000 -0.00004 0.00033 0.00029 -3.14129 D12 -1.04679 0.00000 -0.00003 0.00029 0.00027 -1.04652 D13 3.14144 0.00000 -0.00003 0.00033 0.00030 -3.14145 D14 -1.04722 0.00000 -0.00004 0.00033 0.00028 -1.04693 D15 1.04757 0.00000 -0.00003 0.00029 0.00026 1.04783 D16 -1.04716 0.00000 -0.00004 0.00034 0.00031 -1.04685 D17 1.04737 0.00000 -0.00004 0.00034 0.00029 1.04766 D18 -3.14103 0.00000 -0.00003 0.00030 0.00027 -3.14076 D19 -3.14150 0.00000 0.00005 -0.00030 -0.00024 3.14144 D20 1.04747 0.00000 0.00006 -0.00031 -0.00025 1.04721 D21 -1.04728 0.00000 0.00004 -0.00027 -0.00023 -1.04751 D22 -1.04698 0.00000 0.00006 -0.00029 -0.00024 -1.04722 D23 -3.14121 0.00000 0.00006 -0.00031 -0.00025 -3.14145 D24 1.04723 0.00000 0.00005 -0.00027 -0.00022 1.04701 D25 1.04717 0.00000 0.00005 -0.00029 -0.00025 1.04692 D26 -1.04705 0.00000 0.00005 -0.00031 -0.00026 -1.04731 D27 3.14139 0.00000 0.00004 -0.00027 -0.00023 3.14116 D28 1.04723 0.00000 0.00012 -0.00069 -0.00057 1.04667 D29 3.14110 0.00000 0.00011 -0.00065 -0.00053 3.14057 D30 -1.04729 0.00000 0.00013 -0.00069 -0.00056 -1.04785 D31 -3.14137 0.00000 0.00012 -0.00068 -0.00056 3.14125 D32 -1.04750 0.00000 0.00011 -0.00064 -0.00053 -1.04803 D33 1.04729 0.00000 0.00013 -0.00068 -0.00055 1.04674 D34 -1.04701 0.00000 0.00012 -0.00069 -0.00056 -1.04757 D35 1.04686 0.00000 0.00011 -0.00064 -0.00053 1.04633 D36 -3.14153 0.00000 0.00013 -0.00069 -0.00056 3.14110 Item Value Threshold Converged? Maximum Force 0.000074 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.001400 0.001800 YES RMS Displacement 0.000371 0.001200 YES Predicted change in Energy=-5.619443D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0902 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0902 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0902 -DE/DX = 0.0 ! ! R4 R(1,17) 1.5095 -DE/DX = -0.0001 ! ! R5 R(5,6) 1.0902 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0902 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0902 -DE/DX = 0.0 ! ! R8 R(5,17) 1.5095 -DE/DX = -0.0001 ! ! R9 R(9,10) 1.0902 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0902 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0902 -DE/DX = 0.0 ! ! R12 R(9,17) 1.5096 -DE/DX = -0.0001 ! ! R13 R(13,14) 1.0902 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0902 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0902 -DE/DX = 0.0 ! ! R16 R(13,17) 1.5095 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 110.0748 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.0621 -DE/DX = 0.0 ! ! A3 A(2,1,17) 108.8709 -DE/DX = 0.0 ! ! A4 A(3,1,4) 110.0749 -DE/DX = 0.0 ! ! A5 A(3,1,17) 108.853 -DE/DX = 0.0 ! ! A6 A(4,1,17) 108.8711 -DE/DX = 0.0 ! ! A7 A(6,5,7) 110.0476 -DE/DX = 0.0 ! ! A8 A(6,5,8) 110.0522 -DE/DX = 0.0 ! ! A9 A(6,5,17) 108.8703 -DE/DX = 0.0 ! ! A10 A(7,5,8) 110.0523 -DE/DX = 0.0 ! ! A11 A(7,5,17) 108.9033 -DE/DX = 0.0 ! ! A12 A(8,5,17) 108.8823 -DE/DX = 0.0 ! ! A13 A(10,9,11) 110.0571 -DE/DX = 0.0 ! ! A14 A(10,9,12) 110.057 -DE/DX = 0.0 ! ! A15 A(10,9,17) 108.8732 -DE/DX = 0.0 ! ! A16 A(11,9,12) 110.029 -DE/DX = 0.0 ! ! A17 A(11,9,17) 108.8959 -DE/DX = 0.0 ! ! A18 A(12,9,17) 108.896 -DE/DX = 0.0 ! ! A19 A(14,13,15) 110.0523 -DE/DX = 0.0 ! ! A20 A(14,13,16) 110.0524 -DE/DX = 0.0 ! ! A21 A(14,13,17) 108.8822 -DE/DX = 0.0 ! ! A22 A(15,13,16) 110.0477 -DE/DX = 0.0 ! ! A23 A(15,13,17) 108.9032 -DE/DX = 0.0 ! ! A24 A(16,13,17) 108.8702 -DE/DX = 0.0 ! ! A25 A(1,17,5) 109.4528 -DE/DX = 0.0 ! ! A26 A(1,17,9) 109.4813 -DE/DX = 0.0 ! ! A27 A(1,17,13) 109.4527 -DE/DX = 0.0 ! ! A28 A(5,17,9) 109.4816 -DE/DX = 0.0 ! ! A29 A(5,17,13) 109.4776 -DE/DX = 0.0 ! ! A30 A(9,17,13) 109.4812 -DE/DX = 0.0 ! ! D1 D(2,1,17,5) -180.0191 -DE/DX = 0.0 ! ! D2 D(2,1,17,9) 59.9732 -DE/DX = 0.0 ! ! D3 D(2,1,17,13) -60.0339 -DE/DX = 0.0 ! ! D4 D(3,1,17,5) -60.0177 -DE/DX = 0.0 ! ! D5 D(3,1,17,9) -180.0253 -DE/DX = 0.0 ! ! D6 D(3,1,17,13) 59.9675 -DE/DX = 0.0 ! ! D7 D(4,1,17,5) 59.9841 -DE/DX = 0.0 ! ! D8 D(4,1,17,9) -60.0236 -DE/DX = 0.0 ! ! D9 D(4,1,17,13) -180.0307 -DE/DX = 0.0 ! ! D10 D(6,5,17,1) 59.9933 -DE/DX = 0.0 ! ! D11 D(6,5,17,9) -179.9992 -DE/DX = 0.0 ! ! D12 D(6,5,17,13) -59.9767 -DE/DX = 0.0 ! ! D13 D(7,5,17,1) -180.0087 -DE/DX = 0.0 ! ! D14 D(7,5,17,9) -60.0012 -DE/DX = 0.0 ! ! D15 D(7,5,17,13) 60.0213 -DE/DX = 0.0 ! ! D16 D(8,5,17,1) -59.9979 -DE/DX = 0.0 ! ! D17 D(8,5,17,9) 60.0096 -DE/DX = 0.0 ! ! D18 D(8,5,17,13) -179.9679 -DE/DX = 0.0 ! ! D19 D(10,9,17,1) 180.0054 -DE/DX = 0.0 ! ! D20 D(10,9,17,5) 60.0153 -DE/DX = 0.0 ! ! D21 D(10,9,17,13) -60.0049 -DE/DX = 0.0 ! ! D22 D(11,9,17,1) -59.9878 -DE/DX = 0.0 ! ! D23 D(11,9,17,5) -179.9778 -DE/DX = 0.0 ! ! D24 D(11,9,17,13) 60.0019 -DE/DX = 0.0 ! ! D25 D(12,9,17,1) 59.9985 -DE/DX = 0.0 ! ! D26 D(12,9,17,5) -59.9915 -DE/DX = 0.0 ! ! D27 D(12,9,17,13) 179.9882 -DE/DX = 0.0 ! ! D28 D(14,13,17,1) 60.0019 -DE/DX = 0.0 ! ! D29 D(14,13,17,5) 179.9719 -DE/DX = 0.0 ! ! D30 D(14,13,17,9) -60.0053 -DE/DX = 0.0 ! ! D31 D(15,13,17,1) 180.0126 -DE/DX = 0.0 ! ! D32 D(15,13,17,5) -60.0173 -DE/DX = 0.0 ! ! D33 D(15,13,17,9) 60.0054 -DE/DX = 0.0 ! ! D34 D(16,13,17,1) -59.9894 -DE/DX = 0.0 ! ! D35 D(16,13,17,5) 59.9807 -DE/DX = 0.0 ! ! D36 D(16,13,17,9) 180.0034 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.455336 0.225404 0.000002 2 1 0 -2.808058 -0.290803 0.893099 3 1 0 -2.807385 1.257184 0.000547 4 1 0 -2.808066 -0.289865 -0.893634 5 6 0 -0.442912 0.936896 -1.232514 6 1 0 -0.811721 1.962807 -1.222343 7 1 0 0.647235 0.931554 -1.223385 8 1 0 -0.811885 0.415775 -2.116143 9 6 0 -0.442668 -1.198222 -0.000125 10 1 0 0.647450 -1.186901 -0.000030 11 1 0 -0.811418 -1.703126 0.892994 12 1 0 -0.811263 -1.702918 -0.893424 13 6 0 -0.442908 0.936673 1.232636 14 1 0 -0.811819 0.415350 2.116171 15 1 0 0.647239 0.931393 1.223465 16 1 0 -0.811776 1.962565 1.222686 17 7 0 -0.945791 0.225060 -0.000002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090187 0.000000 3 H 1.090188 1.786873 0.000000 4 H 1.090186 1.786734 1.786875 0.000000 5 C 2.464785 3.408723 2.685844 2.685840 0.000000 6 H 2.685920 3.679568 2.444594 3.027866 1.090236 7 H 3.408998 4.232341 3.679463 3.679634 1.090199 8 H 2.686120 3.679606 3.028261 2.444830 1.090188 9 C 2.465267 2.686322 3.408945 2.686742 2.465261 10 H 3.409089 3.679838 4.231954 3.680189 2.686711 11 H 2.686844 2.445654 3.680188 3.029183 3.409296 12 H 2.686934 3.028683 3.680475 2.446210 2.686873 13 C 2.464783 2.686246 2.685427 3.408723 2.465150 14 H 2.686149 2.445307 3.027678 3.679845 3.409075 15 H 3.408996 3.679943 3.679143 4.232341 2.687059 16 H 2.685884 3.028438 2.444103 3.679324 2.686273 17 N 1.509545 2.128798 2.128571 2.128801 1.509531 6 7 8 9 10 6 H 0.000000 7 H 1.786627 0.000000 8 H 1.786669 1.786639 0.000000 9 C 3.409123 2.687042 2.686789 0.000000 10 H 3.680202 2.446313 3.029218 1.090177 0.000000 11 H 4.232460 3.680797 3.680305 1.090214 1.786695 12 H 3.680452 3.029280 2.446201 1.090213 1.786693 13 C 2.686242 2.687095 3.409076 2.465254 2.686617 14 H 3.679714 3.680752 4.232314 2.686744 3.029023 15 H 3.028920 2.446849 3.680745 2.687067 2.446243 16 H 2.445029 3.029020 3.679720 3.409118 3.680151 17 N 2.128816 2.129210 2.128933 1.509591 2.128861 11 12 13 14 15 11 H 0.000000 12 H 1.786419 0.000000 13 C 2.686950 3.409291 0.000000 14 H 2.446243 3.680316 1.090187 0.000000 15 H 3.029453 3.680767 1.090199 1.786638 0.000000 16 H 3.680488 4.232457 1.090237 1.786670 1.786629 17 N 2.129178 2.129179 1.509530 2.128930 2.129207 16 17 16 H 0.000000 17 N 2.128814 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): 4.6175781 4.6170463 4.6161201 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.64877 -10.41436 -10.41436 -10.41436 -10.41434 Alpha occ. eigenvalues -- -1.19637 -0.92554 -0.92553 -0.92550 -0.80743 Alpha occ. eigenvalues -- -0.69895 -0.69891 -0.69887 -0.62247 -0.62246 Alpha occ. eigenvalues -- -0.58037 -0.58035 -0.58034 -0.57935 -0.57932 Alpha occ. eigenvalues -- -0.57929 Alpha virt. eigenvalues -- -0.13305 -0.06866 -0.06669 -0.06664 -0.06661 Alpha virt. eigenvalues -- -0.02634 -0.02633 -0.02630 -0.01164 -0.01158 Alpha virt. eigenvalues -- -0.00431 -0.00430 -0.00429 0.03883 0.03887 Alpha virt. eigenvalues -- 0.03888 0.29162 0.29166 0.29168 0.29677 Alpha virt. eigenvalues -- 0.29680 0.37126 0.44834 0.44839 0.44842 Alpha virt. eigenvalues -- 0.54822 0.54826 0.54831 0.62471 0.62473 Alpha virt. eigenvalues -- 0.62485 0.67846 0.67853 0.67856 0.67959 Alpha virt. eigenvalues -- 0.72998 0.73115 0.73117 0.73117 0.73825 Alpha virt. eigenvalues -- 0.73828 0.77911 0.77913 0.77919 1.03588 Alpha virt. eigenvalues -- 1.03590 1.27471 1.27489 1.27517 1.30284 Alpha virt. eigenvalues -- 1.30286 1.30287 1.58817 1.61870 1.61873 Alpha virt. eigenvalues -- 1.61875 1.63905 1.63916 1.69263 1.69278 Alpha virt. eigenvalues -- 1.69290 1.82211 1.82222 1.82225 1.83655 Alpha virt. eigenvalues -- 1.86833 1.86844 1.86854 1.90599 1.91302 Alpha virt. eigenvalues -- 1.91303 1.91316 1.92341 1.92353 2.10491 Alpha virt. eigenvalues -- 2.10501 2.10506 2.21813 2.21831 2.21832 Alpha virt. eigenvalues -- 2.40722 2.40724 2.44131 2.44135 2.44141 Alpha virt. eigenvalues -- 2.47210 2.47802 2.47831 2.47834 2.66392 Alpha virt. eigenvalues -- 2.66397 2.66404 2.71249 2.71260 2.75251 Alpha virt. eigenvalues -- 2.75251 2.75270 2.95976 3.03752 3.03752 Alpha virt. eigenvalues -- 3.03768 3.20512 3.20513 3.20518 3.23313 Alpha virt. eigenvalues -- 3.23324 3.23325 3.32427 3.32435 3.96306 Alpha virt. eigenvalues -- 4.31122 4.33162 4.33171 4.33175 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.928663 0.390123 0.390125 0.390123 -0.045935 -0.002996 2 H 0.390123 0.499905 -0.023020 -0.023030 0.003864 0.000011 3 H 0.390125 -0.023020 0.499947 -0.023020 -0.002994 0.003163 4 H 0.390123 -0.023030 -0.023020 0.499904 -0.002991 -0.000390 5 C -0.045935 0.003864 -0.002994 -0.002991 4.928689 0.390110 6 H -0.002996 0.000011 0.003163 -0.000390 0.390110 0.499964 7 H 0.003861 -0.000192 0.000010 0.000011 0.390110 -0.023035 8 H -0.002995 0.000011 -0.000390 0.003161 0.390117 -0.023034 9 C -0.045865 -0.002987 0.003862 -0.002984 -0.045874 0.003861 10 H 0.003860 0.000011 -0.000193 0.000010 -0.002984 0.000010 11 H -0.002990 0.003156 0.000011 -0.000389 0.003858 -0.000192 12 H -0.002985 -0.000389 0.000010 0.003153 -0.002988 0.000011 13 C -0.045936 -0.002989 -0.002996 0.003864 -0.045906 -0.002992 14 H -0.002991 0.003158 -0.000390 0.000011 0.003861 0.000011 15 H 0.003861 0.000010 0.000011 -0.000192 -0.002982 -0.000389 16 H -0.003000 -0.000389 0.003166 0.000011 -0.002992 0.003160 17 N 0.240595 -0.028861 -0.028877 -0.028861 0.240665 -0.028853 7 8 9 10 11 12 1 C 0.003861 -0.002995 -0.045865 0.003860 -0.002990 -0.002985 2 H -0.000192 0.000011 -0.002987 0.000011 0.003156 -0.000389 3 H 0.000010 -0.000390 0.003862 -0.000193 0.000011 0.000010 4 H 0.000011 0.003161 -0.002984 0.000010 -0.000389 0.003153 5 C 0.390110 0.390117 -0.045874 -0.002984 0.003858 -0.002988 6 H -0.023035 -0.023034 0.003861 0.000010 -0.000192 0.000011 7 H 0.499860 -0.023033 -0.002985 0.003154 0.000010 -0.000388 8 H -0.023033 0.499912 -0.002985 -0.000389 0.000010 0.003153 9 C -0.002985 -0.002985 4.928721 0.390117 0.390106 0.390106 10 H 0.003154 -0.000389 0.390117 0.499874 -0.023024 -0.023024 11 H 0.000010 0.000010 0.390106 -0.023024 0.499868 -0.023052 12 H -0.000388 0.003153 0.390106 -0.023024 -0.023052 0.499868 13 C -0.002982 0.003860 -0.045875 -0.002985 -0.002988 0.003858 14 H 0.000010 -0.000192 -0.002984 -0.000389 0.003153 0.000010 15 H 0.003150 0.000010 -0.002985 0.003154 -0.000388 0.000010 16 H -0.000389 0.000011 0.003861 0.000010 0.000011 -0.000192 17 N -0.028827 -0.028845 0.240664 -0.028854 -0.028828 -0.028829 13 14 15 16 17 1 C -0.045936 -0.002991 0.003861 -0.003000 0.240595 2 H -0.002989 0.003158 0.000010 -0.000389 -0.028861 3 H -0.002996 -0.000390 0.000011 0.003166 -0.028877 4 H 0.003864 0.000011 -0.000192 0.000011 -0.028861 5 C -0.045906 0.003861 -0.002982 -0.002992 0.240665 6 H -0.002992 0.000011 -0.000389 0.003160 -0.028853 7 H -0.002982 0.000010 0.003150 -0.000389 -0.028827 8 H 0.003860 -0.000192 0.000010 0.000011 -0.028845 9 C -0.045875 -0.002984 -0.002985 0.003861 0.240664 10 H -0.002985 -0.000389 0.003154 0.000010 -0.028854 11 H -0.002988 0.003153 -0.000388 0.000011 -0.028828 12 H 0.003858 0.000010 0.000010 -0.000192 -0.028829 13 C 4.928690 0.390118 0.390110 0.390110 0.240665 14 H 0.390118 0.499912 -0.023034 -0.023034 -0.028847 15 H 0.390110 -0.023034 0.499860 -0.023034 -0.028827 16 H 0.390110 -0.023034 -0.023034 0.499965 -0.028852 17 N 0.240665 -0.028847 -0.028827 -0.028852 6.780517 Mulliken atomic charges: 1 1 C -0.195518 2 H 0.181611 3 H 0.181574 4 H 0.181612 5 C -0.195627 6 H 0.181581 7 H 0.181656 8 H 0.181618 9 C -0.195773 10 H 0.181643 11 H 0.181669 12 H 0.181671 13 C -0.195627 14 H 0.181620 15 H 0.181655 16 H 0.181579 17 N -0.396944 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.349279 5 C 0.349228 9 C 0.349209 13 C 0.349228 17 N -0.396944 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 588.9659 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.5432 Y= 1.0813 Z= 0.0000 Tot= 4.6701 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.5439 YY= -25.5919 ZZ= -25.8381 XY= -1.0225 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7808 YY= -1.2673 ZZ= -1.5135 XY= -1.0225 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 68.1427 YYY= -18.2105 ZZZ= -0.0011 XYY= 24.7759 XXY= -4.8520 XXZ= 0.0001 XZZ= 25.0091 YZZ= -5.0153 YYZ= 0.0009 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -298.9654 YYYY= -180.1383 ZZZZ= -171.5519 XXXY= 15.3685 XXXZ= -0.0001 YYYX= 13.1122 YYYZ= 0.0008 ZZZX= 0.0044 ZZZY= 0.0001 XXYY= -85.6531 XXZZ= -84.5537 YYZZ= -58.1402 XXYZ= -0.0001 YYXZ= -0.0045 ZZXY= 9.3919 N-N= 2.130788704169D+02 E-N=-9.116181187193D+02 KE= 2.120109049238D+02 1\1\GINC-CX1-7-36-2\FOpt\RB3LYP\6-31G(d,p)\C4H12N1(1+)\SCAN-USER-1\19- Oct-2012\0\\# opt b3lyp/6-31g(d,p) geom=connectivity nosymm\\N(CH3)4 o ptimisation\\1,1\C,-2.4553356786,0.2254043472,0.0000018085\H,-2.808057 6052,-0.2908034599,0.893099463\H,-2.8073849455,1.2571843211,0.00054709 47\H,-2.8080660018,-0.2898646399,-0.8936342921\C,-0.4429118166,0.93689 62041,-1.2325136738\H,-0.8117206187,1.9628065276,-1.2223432487\H,0.647 2353747,0.9315536685,-1.2233848511\H,-0.8118851574,0.4157745281,-2.116 1429772\C,-0.4426678262,-1.1982217935,-0.0001250374\H,0.6474502706,-1. 1869005119,-0.0000300575\H,-0.811418278,-1.703126367,0.8929942676\H,-0 .8112632532,-1.7029183583,-0.8934243969\C,-0.44290818,0.9366733497,1.2 326360432\H,-0.8118191462,0.4153498303,2.1161707994\H,0.6472390978,0.9 313927019,1.2234646318\H,-0.8117763988,1.9625654669,1.2226859545\N,-0. 945791157,0.2250599751,-0.0000016481\\Version=EM64L-G09RevC.01\HF=-214 .1812726\RMSD=7.390e-09\RMSF=2.100e-05\Dipole=0.0001177,-0.0001397,-0. 0000014\Quadrupole=2.0674289,-0.9422009,-1.125228,-0.7601982,0.0000016 ,-0.000018\PG=C01 [X(C4H12N1)]\\@ ON THE CHOICE OF THE CORRECT LANGUAGE - I SPEAK SPANISH TO GOD, ITALIAN TO WOMEN, FRENCH TO MEN, AND GERMAN TO MY HORSE. -- CHARLES V Job cpu time: 0 days 0 hours 5 minutes 44.2 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 19 02:24:27 2012.