Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/69568/Gau-24982.inp -scrdir=/home/scan-user-1/run/69568/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 24983. 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 21-Jan-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3655092.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 0.21518 0.45073 1.2574 H 1.28518 0.44902 1.25838 H -0.13988 1.4601 1.25643 H -0.14309 -0.05254 2.13106 C 0.21518 0.45073 -1.2574 H 1.28518 0.45104 -1.25722 H -0.14119 -0.05389 -2.13106 H -0.14178 1.45943 -1.25759 C -1.83817 -0.27521 0. H -2.19484 -0.77939 -0.87378 H -2.19484 -0.77983 0.87352 H -2.19482 0.7336 0.00026 C 0.21515 -1.72716 0. H -0.14136 -2.2315 0.87375 H -0.14168 -2.23162 -0.87355 H 1.28515 -1.72717 -0.0002 N -0.29817 -0.27523 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) 109.4713 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) 109.4712 estimate D2E/DX2 ! ! A30 A(9,17,13) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,17,5) -60.1111 estimate D2E/DX2 ! ! D2 D(2,1,17,9) 179.8889 estimate D2E/DX2 ! ! D3 D(2,1,17,13) 59.8889 estimate D2E/DX2 ! ! D4 D(3,1,17,5) 59.8889 estimate D2E/DX2 ! ! D5 D(3,1,17,9) -60.1111 estimate D2E/DX2 ! ! D6 D(3,1,17,13) 179.8889 estimate D2E/DX2 ! ! D7 D(4,1,17,5) 179.8889 estimate D2E/DX2 ! ! D8 D(4,1,17,9) 59.8889 estimate D2E/DX2 ! ! D9 D(4,1,17,13) -60.1111 estimate D2E/DX2 ! ! D10 D(6,5,17,1) 59.9786 estimate D2E/DX2 ! ! D11 D(6,5,17,9) 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) -60.0145 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) 59.9887 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 0.215177 0.450727 1.257405 2 1 0 1.285175 0.449020 1.258383 3 1 0 -0.139879 1.460100 1.256428 4 1 0 -0.143092 -0.052541 2.131055 5 6 0 0.215177 0.450727 -1.257405 6 1 0 1.285177 0.451040 -1.257216 7 1 0 -0.141188 -0.053890 -2.131056 8 1 0 -0.141785 1.459428 -1.257594 9 6 0 -1.838165 -0.275210 0.000000 10 1 0 -2.194838 -0.779388 -0.873779 11 1 0 -2.194838 -0.779830 0.873524 12 1 0 -2.194820 0.733600 0.000255 13 6 0 0.215151 -1.727162 0.000000 14 1 0 -0.141361 -2.231503 0.873750 15 1 0 -0.141684 -2.231617 -0.873553 16 1 0 1.285151 -1.727175 -0.000198 17 7 0 -0.298165 -0.275229 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 2.514810 2.733878 2.732079 3.444314 0.000000 6 H 2.732804 2.515600 3.060620 3.711324 1.070000 7 H 3.444314 3.711567 3.710419 4.262112 1.070000 8 H 2.733152 3.063867 2.514022 3.710660 1.070000 9 C 2.514809 3.444313 2.733878 2.732078 2.514809 10 H 3.444314 4.262111 3.711595 3.710390 2.732860 11 H 2.733095 3.710617 3.063781 2.513960 3.444314 12 H 2.732860 3.711366 2.515661 3.060704 2.733095 13 C 2.514809 2.732077 3.444313 2.733878 2.514809 14 H 2.732886 3.060743 3.711384 2.515689 3.444314 15 H 3.444314 3.710376 4.262111 3.711609 2.733068 16 H 2.733069 2.513931 3.710598 3.063742 2.732886 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 2.733151 2.732804 0.000000 10 H 3.710994 2.514869 3.061803 1.070000 0.000000 11 H 4.262112 3.711060 3.710925 1.070000 1.747303 12 H 3.710991 3.062683 2.514749 1.070000 1.747303 13 C 2.733150 2.732804 3.444314 2.514810 2.733095 14 H 3.711073 3.710911 4.262112 2.733069 3.062559 15 H 3.062642 2.514719 3.710970 2.732887 2.514838 16 H 2.514899 3.061843 3.711014 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 2.732860 3.444314 0.000000 14 H 2.514781 3.711000 1.070000 0.000000 15 H 3.061928 3.710986 1.070000 1.747303 0.000000 16 H 3.710953 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): 4.4684126 4.4684121 4.4684106 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 210.8242935450 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. DSYEVD returned Info= 9383 IAlg= 4 N= 135 NDim= 135 NE2= 12308118 trying DSYEV. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. DSYEVD returned Info= 271 IAlg= 4 N= 135 NDim= 135 NE2= 12308118 trying DSYEV. SCF Done: E(RB3LYP) = -214.175550309 A.U. after 12 cycles Convg = 0.2118D-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 4.904600 0.392625 0.392625 0.392624 -0.041133 -0.002397 2 H 0.392625 0.496432 -0.024313 -0.024316 -0.002402 0.002698 3 H 0.392625 -0.024313 0.496435 -0.024314 -0.002404 -0.000332 4 H 0.392624 -0.024316 -0.024314 0.496441 0.003393 0.000004 5 C -0.041133 -0.002402 -0.002404 0.003393 4.904600 0.392626 6 H -0.002397 0.002698 -0.000332 0.000004 0.392626 0.496431 7 H 0.003393 0.000003 0.000004 -0.000165 0.392624 -0.024317 8 H -0.002410 -0.000329 0.002708 0.000004 0.392624 -0.024313 9 C -0.041130 0.003393 -0.002402 -0.002406 -0.041130 0.003393 10 H 0.003392 -0.000165 0.000003 0.000004 -0.002400 0.000004 11 H -0.002410 0.000004 -0.000329 0.002708 0.003392 -0.000165 12 H -0.002396 0.000004 0.002699 -0.000332 -0.002405 0.000004 13 C -0.041122 -0.002406 0.003393 -0.002401 -0.041122 -0.002405 14 H -0.002397 -0.000332 0.000004 0.002698 0.003393 0.000004 15 H 0.003393 0.000004 -0.000165 0.000003 -0.002407 -0.000330 16 H -0.002411 0.002708 0.000004 -0.000329 -0.002401 0.002702 17 N 0.240186 -0.026907 -0.026904 -0.026906 0.240186 -0.026909 7 8 9 10 11 12 1 C 0.003393 -0.002410 -0.041130 0.003392 -0.002410 -0.002396 2 H 0.000003 -0.000329 0.003393 -0.000165 0.000004 0.000004 3 H 0.000004 0.002708 -0.002402 0.000003 -0.000329 0.002699 4 H -0.000165 0.000004 -0.002406 0.000004 0.002708 -0.000332 5 C 0.392624 0.392624 -0.041130 -0.002400 0.003392 -0.002405 6 H -0.024317 -0.024313 0.003393 0.000004 -0.000165 0.000004 7 H 0.496441 -0.024313 -0.002405 0.002703 0.000004 -0.000330 8 H -0.024313 0.496435 -0.002404 -0.000331 0.000004 0.002704 9 C -0.002405 -0.002404 4.904612 0.392628 0.392627 0.392622 10 H 0.002703 -0.000331 0.392628 0.496428 -0.024312 -0.024316 11 H 0.000004 0.000004 0.392627 -0.024312 0.496428 -0.024315 12 H -0.000330 0.002704 0.392622 -0.024316 -0.024315 0.496447 13 C -0.002402 0.003392 -0.041114 -0.002405 -0.002402 0.003392 14 H 0.000004 -0.000165 -0.002405 -0.000330 0.002702 0.000004 15 H 0.002704 0.000004 -0.002402 0.002702 -0.000331 0.000004 16 H -0.000331 0.000004 0.003392 0.000004 0.000004 -0.000165 17 N -0.026906 -0.026902 0.240156 -0.026909 -0.026907 -0.026910 13 14 15 16 17 1 C -0.041122 -0.002397 0.003393 -0.002411 0.240186 2 H -0.002406 -0.000332 0.000004 0.002708 -0.026907 3 H 0.003393 0.000004 -0.000165 0.000004 -0.026904 4 H -0.002401 0.002698 0.000003 -0.000329 -0.026906 5 C -0.041122 0.003393 -0.002407 -0.002401 0.240186 6 H -0.002405 0.000004 -0.000330 0.002702 -0.026909 7 H -0.002402 0.000004 0.002704 -0.000331 -0.026906 8 H 0.003392 -0.000165 0.000004 0.000004 -0.026902 9 C -0.041114 -0.002405 -0.002402 0.003392 0.240156 10 H -0.002405 -0.000330 0.002702 0.000004 -0.026909 11 H -0.002402 0.002702 -0.000331 0.000004 -0.026907 12 H 0.003392 0.000004 0.000004 -0.000165 -0.026910 13 C 4.904700 0.392622 0.392622 0.392625 0.240203 14 H 0.392622 0.496399 -0.024310 -0.024312 -0.026911 15 H 0.392622 -0.024310 0.496399 -0.024311 -0.026909 16 H 0.392625 -0.024312 -0.024311 0.496411 -0.026904 17 N 0.240203 -0.026911 -0.026909 -0.026904 6.781518 Mulliken atomic charges: 1 1 C -0.195033 2 H 0.183300 3 H 0.183290 4 H 0.183290 5 C -0.195034 6 H 0.183303 7 H 0.183290 8 H 0.183288 9 C -0.195022 10 H 0.183301 11 H 0.183298 12 H 0.183289 13 C -0.195171 14 H 0.183333 15 H 0.183331 16 H 0.183310 17 N -0.419365 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.354848 5 C 0.354848 9 C 0.354865 13 C 0.354804 17 N -0.419365 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 482.4259 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4321 Y= -1.3220 Z= 0.0000 Tot= 1.9490 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.9961 YY= -25.0590 ZZ= -25.4230 XY= 0.3942 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1633 YY= 0.1003 ZZ= -0.2637 XY= 0.3942 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 20.3974 YYY= 19.3255 ZZZ= -0.0001 XYY= 8.5810 XXY= 6.8770 XXZ= 0.0019 XZZ= 8.6873 YZZ= 8.5650 YYZ= -0.0018 XYZ= 0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -180.8302 YYYY= -183.0841 ZZZZ= -173.2900 XXXY= -5.6169 XXXZ= 0.0022 YYYX= -11.3962 YYYZ= 0.0000 ZZZX= -0.0056 ZZZY= 0.0042 XXYY= -65.9200 XXZZ= -64.0187 YYZZ= -60.5557 XXYZ= -0.0037 YYXZ= 0.0019 ZZXY= 1.8656 N-N= 2.108242935450D+02 E-N=-9.072956625715D+02 KE= 2.121356272786D+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 -0.007596142 -0.010781087 -0.018615226 2 1 0.014432204 -0.001600201 -0.002775397 3 1 -0.006333382 0.013094314 -0.002807866 4 1 -0.006357134 -0.008945083 0.009910381 5 6 -0.007591947 -0.010783296 0.018615800 6 1 0.014432421 -0.001577292 0.002788368 7 1 -0.006334543 -0.008960335 -0.009910661 8 1 -0.006355372 0.013085585 0.002794872 9 6 0.022709834 0.000030955 -0.000002345 10 1 -0.001725709 -0.007364217 -0.012727948 11 1 -0.001725197 -0.007371127 0.012723155 12 1 -0.001708108 0.014700181 0.000004026 13 6 -0.007590350 0.021494774 0.000002282 14 1 -0.006340610 -0.004154087 0.012724546 15 1 -0.006346512 -0.004155858 -0.012720061 16 1 0.014439589 0.003232113 -0.000003568 17 7 -0.000009043 0.000054659 -0.000000357 ------------------------------------------------------------------- Cartesian Forces: Max 0.022709834 RMS 0.009604602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017550820 RMS 0.006969944 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=-1.21196221D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03881421 RMS(Int)= 0.00033665 Iteration 2 RMS(Cart)= 0.00044954 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 0.01443 0.00000 0.03755 0.03755 2.05956 R2 2.02201 0.01445 0.00000 0.03760 0.03760 2.05961 R3 2.02201 0.01443 0.00000 0.03753 0.03753 2.05954 R4 2.91018 -0.01750 0.00000 -0.05886 -0.05886 2.85132 R5 2.02201 0.01443 0.00000 0.03755 0.03755 2.05956 R6 2.02201 0.01443 0.00000 0.03753 0.03753 2.05954 R7 2.02201 0.01445 0.00000 0.03760 0.03760 2.05961 R8 2.91018 -0.01750 0.00000 -0.05886 -0.05886 2.85132 R9 2.02201 0.01444 0.00000 0.03756 0.03756 2.05956 R10 2.02201 0.01444 0.00000 0.03755 0.03755 2.05956 R11 2.02201 0.01443 0.00000 0.03754 0.03754 2.05955 R12 2.91018 -0.01755 0.00000 -0.05903 -0.05903 2.85115 R13 2.02201 0.01446 0.00000 0.03762 0.03762 2.05963 R14 2.02201 0.01446 0.00000 0.03762 0.03762 2.05963 R15 2.02201 0.01444 0.00000 0.03755 0.03755 2.05956 R16 2.91018 -0.01742 0.00000 -0.05861 -0.05861 2.85157 A1 1.91063 0.00325 0.00000 0.01888 0.01868 1.92932 A2 1.91063 0.00326 0.00000 0.01903 0.01883 1.92947 A3 1.91063 -0.00323 0.00000 -0.01870 -0.01889 1.89174 A4 1.91063 0.00327 0.00000 0.01893 0.01872 1.92935 A5 1.91063 -0.00328 0.00000 -0.01907 -0.01927 1.89137 A6 1.91063 -0.00328 0.00000 -0.01906 -0.01926 1.89138 A7 1.91063 0.00326 0.00000 0.01903 0.01883 1.92946 A8 1.91063 0.00325 0.00000 0.01888 0.01868 1.92932 A9 1.91063 -0.00322 0.00000 -0.01870 -0.01889 1.89174 A10 1.91063 0.00327 0.00000 0.01893 0.01872 1.92935 A11 1.91063 -0.00328 0.00000 -0.01906 -0.01925 1.89138 A12 1.91063 -0.00328 0.00000 -0.01908 -0.01927 1.89136 A13 1.91063 0.00330 0.00000 0.01915 0.01894 1.92958 A14 1.91063 0.00332 0.00000 0.01932 0.01911 1.92974 A15 1.91063 -0.00330 0.00000 -0.01921 -0.01941 1.89123 A16 1.91063 0.00332 0.00000 0.01932 0.01911 1.92975 A17 1.91063 -0.00331 0.00000 -0.01921 -0.01941 1.89122 A18 1.91063 -0.00334 0.00000 -0.01938 -0.01958 1.89106 A19 1.91063 0.00323 0.00000 0.01867 0.01847 1.92911 A20 1.91063 0.00326 0.00000 0.01895 0.01875 1.92939 A21 1.91063 -0.00323 0.00000 -0.01881 -0.01900 1.89163 A22 1.91063 0.00326 0.00000 0.01896 0.01876 1.92939 A23 1.91063 -0.00323 0.00000 -0.01881 -0.01900 1.89163 A24 1.91063 -0.00327 0.00000 -0.01896 -0.01916 1.89148 A25 1.91063 0.00000 0.00000 0.00008 0.00008 1.91071 A26 1.91063 -0.00001 0.00000 -0.00020 -0.00020 1.91043 A27 1.91063 0.00001 0.00000 0.00020 0.00020 1.91083 A28 1.91063 -0.00001 0.00000 -0.00020 -0.00020 1.91043 A29 1.91063 0.00001 0.00000 0.00021 0.00021 1.91084 A30 1.91063 0.00000 0.00000 -0.00008 -0.00008 1.91055 D1 -1.04914 0.00000 0.00000 0.00043 0.00043 -1.04871 D2 3.13965 0.00002 0.00000 0.00075 0.00075 3.14041 D3 1.04526 0.00002 0.00000 0.00085 0.00085 1.04611 D4 1.04526 0.00000 0.00000 0.00042 0.00042 1.04568 D5 -1.04914 0.00002 0.00000 0.00075 0.00074 -1.04839 D6 3.13965 0.00002 0.00000 0.00084 0.00084 3.14050 D7 3.13965 -0.00001 0.00000 0.00025 0.00025 3.13990 D8 1.04526 0.00001 0.00000 0.00057 0.00057 1.04583 D9 -1.04914 0.00001 0.00000 0.00067 0.00067 -1.04847 D10 1.04682 0.00001 0.00000 -0.00011 -0.00011 1.04671 D11 3.14122 -0.00001 0.00000 -0.00044 -0.00044 3.14078 D12 -1.04757 -0.00002 0.00000 -0.00053 -0.00053 -1.04811 D13 3.14122 0.00002 0.00000 0.00007 0.00007 3.14128 D14 -1.04757 0.00000 0.00000 -0.00026 -0.00026 -1.04783 D15 1.04682 -0.00001 0.00000 -0.00035 -0.00035 1.04647 D16 -1.04757 0.00001 0.00000 -0.00011 -0.00011 -1.04768 D17 1.04682 -0.00001 0.00000 -0.00043 -0.00043 1.04639 D18 3.14122 -0.00002 0.00000 -0.00053 -0.00053 3.14069 D19 3.14134 0.00000 0.00000 -0.00006 -0.00006 3.14128 D20 1.04694 0.00001 0.00000 0.00009 0.00009 1.04704 D21 -1.04745 0.00000 0.00000 0.00001 0.00001 -1.04744 D22 -1.04745 -0.00001 0.00000 -0.00013 -0.00013 -1.04758 D23 3.14134 0.00000 0.00000 0.00003 0.00003 3.14136 D24 1.04694 0.00000 0.00000 -0.00005 -0.00005 1.04689 D25 1.04694 0.00000 0.00000 -0.00009 -0.00009 1.04685 D26 -1.04745 0.00000 0.00000 0.00006 0.00006 -1.04739 D27 3.14134 0.00000 0.00000 -0.00002 -0.00002 3.14132 D28 1.04700 -0.00001 0.00000 -0.00013 -0.00013 1.04687 D29 3.14140 0.00002 0.00000 0.00022 0.00022 -3.14157 D30 -1.04739 0.00001 0.00000 0.00005 0.00005 -1.04735 D31 3.14140 -0.00002 0.00000 -0.00029 -0.00029 3.14110 D32 -1.04739 0.00000 0.00000 0.00005 0.00005 -1.04734 D33 1.04700 -0.00001 0.00000 -0.00012 -0.00012 1.04688 D34 -1.04739 -0.00001 0.00000 -0.00021 -0.00021 -1.04760 D35 1.04700 0.00001 0.00000 0.00014 0.00014 1.04714 D36 3.14140 0.00000 0.00000 -0.00003 -0.00003 3.14136 Item Value Threshold Converged? Maximum Force 0.017551 0.000450 NO RMS Force 0.006970 0.000300 NO Maximum Displacement 0.093979 0.001800 NO RMS Displacement 0.039183 0.001200 NO Predicted change in Energy=-6.298817D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.204719 0.436092 1.232008 2 1 0 1.294396 0.424680 1.214995 3 1 0 -0.167350 1.460338 1.213049 4 1 0 -0.169738 -0.090662 2.109567 5 6 0 0.204752 0.436073 -1.232008 6 1 0 1.294430 0.426453 -1.213933 7 1 0 -0.167991 -0.091884 -2.109573 8 1 0 -0.169008 1.459722 -1.214103 9 6 0 -1.806795 -0.275045 -0.000021 10 1 0 -2.150143 -0.791988 -0.895959 11 1 0 -2.150163 -0.792460 0.895637 12 1 0 -2.149747 0.759458 0.000247 13 6 0 0.204638 -1.698071 0.000020 14 1 0 -0.168360 -2.194370 0.895822 15 1 0 -0.168728 -2.194527 -0.895541 16 1 0 1.294314 -1.677443 -0.000206 17 7 0 -0.298034 -0.275269 -0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089870 0.000000 3 H 1.089897 1.791450 0.000000 4 H 1.089860 1.791515 1.791466 0.000000 5 C 2.464017 2.678672 2.676917 3.403501 0.000000 6 H 2.677722 2.428929 3.015951 3.668358 1.089870 7 H 3.403504 3.668538 3.667317 4.219141 1.089860 8 H 2.677863 3.018838 2.427152 3.667488 1.089896 9 C 2.463697 3.403420 2.677849 2.676624 2.463697 10 H 3.403205 4.219154 3.667746 3.667022 2.677049 11 H 2.677304 3.667207 3.017846 2.426568 3.403203 12 H 2.676810 3.667398 2.427348 3.015355 2.677068 13 C 2.464233 2.677650 3.403728 2.678453 2.464237 14 H 2.677973 3.016779 3.668450 2.428738 3.403837 15 H 3.403834 3.668153 4.219502 3.668368 2.678200 16 H 2.678170 2.428093 3.667986 3.018686 2.677953 17 N 1.508855 2.121787 2.121533 2.121513 1.508855 6 7 8 9 10 6 H 0.000000 7 H 1.791512 0.000000 8 H 1.791450 1.791465 0.000000 9 C 3.403422 2.677581 2.676893 0.000000 10 H 3.667532 2.427331 3.016008 1.089873 0.000000 11 H 4.219153 3.667574 3.667192 1.089872 1.791596 12 H 3.667080 3.017198 2.426590 1.089868 1.791695 13 C 2.678606 2.677512 3.403727 2.463913 2.677454 14 H 3.668724 3.667813 4.219499 2.677838 3.017387 15 H 3.018566 2.427958 3.668107 2.677617 2.427575 16 H 2.428892 3.016913 3.668332 3.403469 3.667518 17 N 2.121788 2.121517 2.121528 1.508761 2.121332 11 12 13 14 15 11 H 0.000000 12 H 1.791695 0.000000 13 C 2.677191 3.403318 0.000000 14 H 2.427529 3.667840 1.089910 0.000000 15 H 3.016653 3.667819 1.089909 1.791364 0.000000 16 H 3.667445 4.219009 1.089871 1.791506 1.791506 17 N 2.121329 2.121203 1.508987 2.121854 2.121853 16 17 16 H 0.000000 17 N 2.121712 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): 4.6310823 4.6304898 4.6295814 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 213.3528941134 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) = -214.181110055 A.U. after 10 cycles Convg = 0.5484D-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 -0.000847388 -0.001220463 -0.002068345 2 1 0.000109050 0.000718849 0.001249073 3 1 0.000626906 0.000346391 0.001226274 4 1 0.000649971 0.000902446 0.000921874 5 6 -0.000842906 -0.001223305 0.002068628 6 1 0.000109718 0.000712303 -0.001252514 7 1 0.000643130 0.000906560 -0.000922237 8 1 0.000633820 0.000348620 -0.001222567 9 6 0.002477426 0.000004264 -0.000002782 10 1 -0.001394509 0.000192847 0.000333502 11 1 -0.001395115 0.000192350 -0.000334213 12 1 -0.001378889 -0.000378469 0.000000453 13 6 -0.000821469 0.002406330 0.000002603 14 1 0.000642171 -0.001240793 -0.000345918 15 1 0.000641163 -0.001241238 0.000346990 16 1 0.000093521 -0.001398965 -0.000000774 17 7 0.000053399 -0.000027727 -0.000000045 ------------------------------------------------------------------- Cartesian Forces: Max 0.002477426 RMS 0.000993164 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001691088 RMS 0.000891457 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 5.9590D-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 0.17404 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=-2.38542609D-04 EMin= 2.29999915D-03 Quartic linear search produced a step of -0.07811. Iteration 1 RMS(Cart)= 0.00797599 RMS(Int)= 0.00002831 Iteration 2 RMS(Cart)= 0.00002509 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 0.00008 -0.00293 0.00406 0.00113 2.06068 R2 2.05961 0.00009 -0.00294 0.00408 0.00114 2.06075 R3 2.05954 0.00008 -0.00293 0.00406 0.00113 2.06066 R4 2.85132 0.00162 0.00460 -0.00087 0.00372 2.85505 R5 2.05956 0.00008 -0.00293 0.00406 0.00113 2.06068 R6 2.05954 0.00008 -0.00293 0.00406 0.00113 2.06067 R7 2.05961 0.00009 -0.00294 0.00408 0.00114 2.06075 R8 2.85132 0.00162 0.00460 -0.00087 0.00372 2.85505 R9 2.05956 0.00007 -0.00293 0.00404 0.00110 2.06066 R10 2.05956 0.00007 -0.00293 0.00404 0.00110 2.06066 R11 2.05955 0.00008 -0.00293 0.00404 0.00111 2.06066 R12 2.85115 0.00169 0.00461 -0.00065 0.00396 2.85510 R13 2.05963 0.00006 -0.00294 0.00402 0.00108 2.06071 R14 2.05963 0.00006 -0.00294 0.00401 0.00108 2.06070 R15 2.05956 0.00007 -0.00293 0.00402 0.00108 2.06064 R16 2.85157 0.00158 0.00458 -0.00098 0.00360 2.85517 A1 1.92932 -0.00147 -0.00146 -0.00650 -0.00799 1.92133 A2 1.92947 -0.00149 -0.00147 -0.00656 -0.00806 1.92141 A3 1.89174 0.00155 0.00148 0.00689 0.00834 1.90008 A4 1.92935 -0.00147 -0.00146 -0.00647 -0.00795 1.92140 A5 1.89137 0.00151 0.00150 0.00662 0.00811 1.89947 A6 1.89138 0.00155 0.00150 0.00687 0.00835 1.89973 A7 1.92946 -0.00149 -0.00147 -0.00656 -0.00806 1.92141 A8 1.92932 -0.00147 -0.00146 -0.00651 -0.00799 1.92133 A9 1.89174 0.00155 0.00148 0.00689 0.00834 1.90008 A10 1.92935 -0.00147 -0.00146 -0.00647 -0.00795 1.92140 A11 1.89138 0.00155 0.00150 0.00687 0.00835 1.89973 A12 1.89136 0.00151 0.00151 0.00663 0.00811 1.89947 A13 1.92958 -0.00149 -0.00148 -0.00651 -0.00802 1.92156 A14 1.92974 -0.00148 -0.00149 -0.00651 -0.00803 1.92172 A15 1.89123 0.00156 0.00152 0.00688 0.00838 1.89960 A16 1.92975 -0.00148 -0.00149 -0.00651 -0.00803 1.92172 A17 1.89122 0.00156 0.00152 0.00689 0.00838 1.89961 A18 1.89106 0.00152 0.00153 0.00662 0.00813 1.89919 A19 1.92911 -0.00148 -0.00144 -0.00658 -0.00804 1.92107 A20 1.92939 -0.00146 -0.00146 -0.00642 -0.00791 1.92148 A21 1.89163 0.00155 0.00148 0.00687 0.00833 1.89997 A22 1.92939 -0.00146 -0.00146 -0.00642 -0.00791 1.92148 A23 1.89163 0.00155 0.00148 0.00687 0.00834 1.89997 A24 1.89148 0.00149 0.00150 0.00650 0.00798 1.89946 A25 1.91071 0.00002 -0.00001 0.00001 0.00000 1.91071 A26 1.91043 -0.00001 0.00002 -0.00007 -0.00006 1.91037 A27 1.91083 -0.00001 -0.00002 -0.00009 -0.00011 1.91073 A28 1.91043 -0.00001 0.00002 -0.00007 -0.00006 1.91037 A29 1.91084 -0.00001 -0.00002 -0.00009 -0.00011 1.91073 A30 1.91055 0.00003 0.00001 0.00032 0.00033 1.91088 D1 -1.04871 0.00000 -0.00003 0.00072 0.00069 -1.04802 D2 3.14041 0.00001 -0.00006 0.00085 0.00079 3.14120 D3 1.04611 -0.00001 -0.00007 0.00056 0.00049 1.04660 D4 1.04568 0.00000 -0.00003 0.00069 0.00065 1.04633 D5 -1.04839 0.00001 -0.00006 0.00082 0.00076 -1.04763 D6 3.14050 -0.00001 -0.00007 0.00052 0.00046 3.14095 D7 3.13990 0.00000 -0.00002 0.00068 0.00066 3.14056 D8 1.04583 0.00001 -0.00004 0.00081 0.00077 1.04660 D9 -1.04847 -0.00001 -0.00005 0.00052 0.00047 -1.04800 D10 1.04671 0.00000 0.00001 0.00113 0.00114 1.04784 D11 3.14078 -0.00001 0.00003 0.00100 0.00103 -3.14137 D12 -1.04811 0.00002 0.00004 0.00129 0.00133 -1.04677 D13 3.14128 0.00000 -0.00001 0.00117 0.00116 -3.14074 D14 -1.04783 -0.00001 0.00002 0.00104 0.00106 -1.04677 D15 1.04647 0.00002 0.00003 0.00133 0.00136 1.04783 D16 -1.04768 0.00000 0.00001 0.00116 0.00117 -1.04651 D17 1.04639 -0.00001 0.00003 0.00104 0.00107 1.04746 D18 3.14069 0.00002 0.00004 0.00133 0.00137 -3.14112 D19 3.14128 0.00000 0.00000 -0.00022 -0.00022 3.14106 D20 1.04704 -0.00001 -0.00001 -0.00014 -0.00015 1.04689 D21 -1.04744 0.00000 0.00000 -0.00018 -0.00018 -1.04762 D22 -1.04758 0.00001 0.00001 -0.00012 -0.00011 -1.04769 D23 3.14136 0.00000 0.00000 -0.00004 -0.00004 3.14132 D24 1.04689 0.00000 0.00000 -0.00008 -0.00008 1.04681 D25 1.04685 0.00000 0.00001 -0.00017 -0.00016 1.04669 D26 -1.04739 0.00000 0.00000 -0.00009 -0.00010 -1.04749 D27 3.14132 0.00000 0.00000 -0.00013 -0.00013 3.14119 D28 1.04687 0.00000 0.00001 -0.00018 -0.00017 1.04671 D29 -3.14157 0.00000 -0.00002 -0.00028 -0.00030 3.14131 D30 -1.04735 0.00000 0.00000 -0.00023 -0.00023 -1.04758 D31 3.14110 0.00000 0.00002 -0.00016 -0.00014 3.14097 D32 -1.04734 0.00000 0.00000 -0.00027 -0.00027 -1.04761 D33 1.04688 0.00000 0.00001 -0.00021 -0.00020 1.04668 D34 -1.04760 0.00000 0.00002 -0.00017 -0.00015 -1.04776 D35 1.04714 0.00000 -0.00001 -0.00027 -0.00028 1.04685 D36 3.14136 0.00000 0.00000 -0.00022 -0.00022 3.14114 Item Value Threshold Converged? Maximum Force 0.001691 0.000450 NO RMS Force 0.000891 0.000300 NO Maximum Displacement 0.021025 0.001800 NO RMS Displacement 0.007982 0.001200 NO Predicted change in Energy=-1.603392D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.205243 0.436946 1.233622 2 1 0 1.295651 0.430678 1.224210 3 1 0 -0.163450 1.463172 1.222565 4 1 0 -0.164690 -0.084436 2.117028 5 6 0 0.205474 0.436803 -1.233612 6 1 0 1.295881 0.430693 -1.223904 7 1 0 -0.164145 -0.084783 -2.117030 8 1 0 -0.163367 1.462977 -1.222831 9 6 0 -1.808935 -0.274980 -0.000142 10 1 0 -2.161118 -0.790577 -0.894135 11 1 0 -2.161289 -0.791191 0.893426 12 1 0 -2.160343 0.757302 0.000179 13 6 0 0.205509 -1.699894 0.000132 14 1 0 -0.163221 -2.204049 0.894006 15 1 0 -0.163813 -2.204427 -0.893283 16 1 0 1.295886 -1.687738 -0.000231 17 7 0 -0.298078 -0.275398 -0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090466 0.000000 3 H 1.090503 1.787462 0.000000 4 H 1.090456 1.787474 1.787499 0.000000 5 C 2.467234 2.688757 2.687442 3.411085 0.000000 6 H 2.688673 2.448114 3.029995 3.682451 1.090467 7 H 3.411088 3.682470 3.680905 4.234058 1.090457 8 H 2.687522 3.030244 2.445396 3.680916 1.090501 9 C 2.466967 3.411076 2.687714 2.687426 2.466967 10 H 3.410839 4.234158 3.681097 3.681231 2.687464 11 H 2.687849 3.681415 3.030157 2.446040 3.410840 12 H 2.687008 3.680874 2.445417 3.028564 2.687388 13 C 2.467303 2.688143 3.411079 2.688494 2.467306 14 H 2.688115 3.029708 3.681910 2.447151 3.411275 15 H 3.411272 3.682063 4.234158 3.681893 2.688549 16 H 2.688155 2.446823 3.681457 3.030948 2.687732 17 N 1.510825 2.130072 2.129652 2.129805 1.510825 6 7 8 9 10 6 H 0.000000 7 H 1.787475 0.000000 8 H 1.787461 1.787500 0.000000 9 C 3.411077 2.687512 2.687630 0.000000 10 H 3.681180 2.445714 3.029448 1.090457 0.000000 11 H 4.234160 3.681093 3.681238 1.090455 1.787561 12 H 3.681106 3.029272 2.445740 1.090456 1.787659 13 C 2.688229 2.688420 3.411079 2.467461 2.688400 14 H 3.681900 3.682069 4.234157 2.688714 3.030997 15 H 3.030491 2.447539 3.682181 2.688288 2.447080 16 H 2.446452 3.030180 3.681192 3.411128 3.681689 17 N 2.130073 2.129809 2.129650 1.510856 2.129742 11 12 13 14 15 11 H 0.000000 12 H 1.787658 0.000000 13 C 2.688020 3.411022 0.000000 14 H 2.447130 3.681986 1.090479 0.000000 15 H 3.029765 3.681881 1.090478 1.787289 0.000000 16 H 3.681641 4.233644 1.090445 1.787521 1.787520 17 N 2.129744 2.129437 1.510890 2.130054 2.130054 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): 4.6109539 4.6104286 4.6097070 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 212.9435374051 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 = 0.1923D-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 -0.000237725 -0.000312423 -0.000552787 2 1 -0.000214245 0.000031431 0.000047644 3 1 0.000095664 -0.000190270 0.000051710 4 1 0.000098112 0.000137014 -0.000143312 5 6 -0.000238177 -0.000312297 0.000552444 6 1 -0.000215288 0.000032047 -0.000047346 7 1 0.000098475 0.000136609 0.000143869 8 1 0.000094396 -0.000189334 -0.000052153 9 6 0.000663029 0.000013420 -0.000000202 10 1 0.000029691 0.000100420 0.000191888 11 1 0.000029431 0.000102794 -0.000188960 12 1 0.000020866 -0.000221473 -0.000001453 13 6 -0.000224940 0.000652374 -0.000000069 14 1 0.000094915 0.000050300 -0.000192580 15 1 0.000097470 0.000050776 0.000189363 16 1 -0.000210166 -0.000062513 0.000001715 17 7 0.000018492 -0.000018874 0.000000229 ------------------------------------------------------------------- Cartesian Forces: Max 0.000663029 RMS 0.000217704 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000743017 RMS 0.000184079 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= 4.09D-02 DXNew= 8.4853D-01 1.2277D-01 Trust test= 9.82D-01 RLast= 4.09D-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 0.15099 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 0.34479 0.37209 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37233 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-5.01971042D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.99016 0.00984 Iteration 1 RMS(Cart)= 0.00088869 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06068 -0.00021 -0.00001 -0.00049 -0.00051 2.06018 R2 2.06075 -0.00021 -0.00001 -0.00049 -0.00050 2.06025 R3 2.06066 -0.00021 -0.00001 -0.00050 -0.00051 2.06016 R4 2.85505 -0.00073 -0.00004 -0.00241 -0.00245 2.85260 R5 2.06068 -0.00021 -0.00001 -0.00050 -0.00051 2.06018 R6 2.06067 -0.00022 -0.00001 -0.00050 -0.00051 2.06016 R7 2.06075 -0.00021 -0.00001 -0.00049 -0.00050 2.06025 R8 2.85505 -0.00073 -0.00004 -0.00241 -0.00245 2.85260 R9 2.06066 -0.00022 -0.00001 -0.00050 -0.00051 2.06015 R10 2.06066 -0.00021 -0.00001 -0.00050 -0.00051 2.06015 R11 2.06066 -0.00021 -0.00001 -0.00050 -0.00051 2.06015 R12 2.85510 -0.00074 -0.00004 -0.00244 -0.00248 2.85262 R13 2.06071 -0.00021 -0.00001 -0.00049 -0.00050 2.06020 R14 2.06070 -0.00021 -0.00001 -0.00049 -0.00050 2.06021 R15 2.06064 -0.00021 -0.00001 -0.00049 -0.00051 2.06014 R16 2.85517 -0.00073 -0.00004 -0.00242 -0.00246 2.85271 A1 1.92133 -0.00006 0.00008 -0.00071 -0.00063 1.92070 A2 1.92141 -0.00005 0.00008 -0.00071 -0.00063 1.92078 A3 1.90008 0.00006 -0.00008 0.00072 0.00064 1.90072 A4 1.92140 -0.00006 0.00008 -0.00070 -0.00062 1.92078 A5 1.89947 0.00006 -0.00008 0.00075 0.00067 1.90014 A6 1.89973 0.00005 -0.00008 0.00071 0.00063 1.90035 A7 1.92141 -0.00005 0.00008 -0.00071 -0.00063 1.92078 A8 1.92133 -0.00006 0.00008 -0.00071 -0.00063 1.92070 A9 1.90008 0.00006 -0.00008 0.00072 0.00064 1.90072 A10 1.92140 -0.00006 0.00008 -0.00070 -0.00063 1.92078 A11 1.89973 0.00005 -0.00008 0.00070 0.00062 1.90035 A12 1.89947 0.00006 -0.00008 0.00075 0.00067 1.90014 A13 1.92156 -0.00005 0.00008 -0.00069 -0.00062 1.92095 A14 1.92172 -0.00005 0.00008 -0.00063 -0.00055 1.92117 A15 1.89960 0.00004 -0.00008 0.00063 0.00055 1.90016 A16 1.92172 -0.00005 0.00008 -0.00063 -0.00055 1.92117 A17 1.89961 0.00004 -0.00008 0.00063 0.00055 1.90016 A18 1.89919 0.00006 -0.00008 0.00073 0.00065 1.89984 A19 1.92107 -0.00006 0.00008 -0.00078 -0.00070 1.92037 A20 1.92148 -0.00006 0.00008 -0.00070 -0.00062 1.92086 A21 1.89997 0.00006 -0.00008 0.00071 0.00063 1.90059 A22 1.92148 -0.00006 0.00008 -0.00070 -0.00063 1.92086 A23 1.89997 0.00006 -0.00008 0.00070 0.00062 1.90059 A24 1.89946 0.00007 -0.00008 0.00082 0.00074 1.90020 A25 1.91071 0.00000 0.00000 0.00003 0.00003 1.91074 A26 1.91037 0.00000 0.00000 -0.00006 -0.00006 1.91031 A27 1.91073 0.00001 0.00000 0.00008 0.00008 1.91081 A28 1.91037 0.00000 0.00000 -0.00007 -0.00006 1.91031 A29 1.91073 0.00001 0.00000 0.00008 0.00008 1.91081 A30 1.91088 -0.00001 0.00000 -0.00007 -0.00007 1.91081 D1 -1.04802 0.00000 -0.00001 0.00017 0.00016 -1.04786 D2 3.14120 0.00000 -0.00001 0.00027 0.00026 3.14146 D3 1.04660 0.00000 0.00000 0.00034 0.00033 1.04693 D4 1.04633 0.00000 -0.00001 0.00018 0.00017 1.04650 D5 -1.04763 0.00000 -0.00001 0.00028 0.00027 -1.04737 D6 3.14095 0.00001 0.00000 0.00035 0.00034 3.14130 D7 3.14056 0.00000 -0.00001 0.00019 0.00018 3.14075 D8 1.04660 0.00000 -0.00001 0.00029 0.00028 1.04688 D9 -1.04800 0.00001 0.00000 0.00036 0.00035 -1.04765 D10 1.04784 0.00000 -0.00001 -0.00031 -0.00032 1.04752 D11 -3.14137 0.00000 -0.00001 -0.00041 -0.00042 3.14139 D12 -1.04677 -0.00001 -0.00001 -0.00048 -0.00049 -1.04727 D13 -3.14074 0.00000 -0.00001 -0.00033 -0.00034 -3.14108 D14 -1.04677 0.00000 -0.00001 -0.00043 -0.00044 -1.04721 D15 1.04783 -0.00001 -0.00001 -0.00050 -0.00051 1.04731 D16 -1.04651 0.00000 -0.00001 -0.00032 -0.00033 -1.04684 D17 1.04746 0.00000 -0.00001 -0.00042 -0.00043 1.04703 D18 -3.14112 -0.00001 -0.00001 -0.00049 -0.00051 3.14156 D19 3.14106 0.00000 0.00000 0.00046 0.00047 3.14153 D20 1.04689 0.00001 0.00000 0.00050 0.00050 1.04739 D21 -1.04762 0.00000 0.00000 0.00048 0.00049 -1.04713 D22 -1.04769 0.00000 0.00000 0.00037 0.00037 -1.04732 D23 3.14132 0.00000 0.00000 0.00041 0.00041 -3.14146 D24 1.04681 0.00000 0.00000 0.00039 0.00039 1.04720 D25 1.04669 0.00000 0.00000 0.00041 0.00042 1.04710 D26 -1.04749 0.00000 0.00000 0.00045 0.00045 -1.04704 D27 3.14119 0.00000 0.00000 0.00044 0.00044 -3.14156 D28 1.04671 0.00000 0.00000 0.00047 0.00047 1.04718 D29 3.14131 0.00001 0.00000 0.00061 0.00061 -3.14126 D30 -1.04758 0.00000 0.00000 0.00054 0.00054 -1.04704 D31 3.14097 0.00000 0.00000 0.00036 0.00036 3.14133 D32 -1.04761 0.00000 0.00000 0.00050 0.00051 -1.04710 D33 1.04668 0.00000 0.00000 0.00043 0.00043 1.04711 D34 -1.04776 0.00000 0.00000 0.00041 0.00042 -1.04734 D35 1.04685 0.00000 0.00000 0.00056 0.00056 1.04741 D36 3.14114 0.00000 0.00000 0.00048 0.00048 -3.14156 Item Value Threshold Converged? Maximum Force 0.000743 0.000450 NO RMS Force 0.000184 0.000300 YES Maximum Displacement 0.002610 0.001800 NO RMS Displacement 0.000889 0.001200 YES Predicted change in Energy=-4.687517D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.204867 0.436328 1.232578 2 1 0 1.295014 0.430632 1.223651 3 1 0 -0.163610 1.462357 1.222298 4 1 0 -0.164439 -0.084642 2.116157 5 6 0 0.205000 0.436244 -1.232572 6 1 0 1.295145 0.430847 -1.223355 7 1 0 -0.163932 -0.084986 -2.116154 8 1 0 -0.163761 1.462173 -1.222571 9 6 0 -1.807553 -0.274916 -0.000083 10 1 0 -2.160274 -0.790685 -0.893434 11 1 0 -2.160373 -0.790563 0.893301 12 1 0 -2.159510 0.756895 -0.000171 13 6 0 0.204987 -1.698720 0.000076 14 1 0 -0.163811 -2.203467 0.893263 15 1 0 -0.163653 -2.203506 -0.893155 16 1 0 1.295106 -1.687497 0.000171 17 7 0 -0.298010 -0.275394 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090198 0.000000 3 H 1.090237 1.786628 0.000000 4 H 1.090187 1.786638 1.786670 0.000000 5 C 2.465150 2.687228 2.686106 3.409074 0.000000 6 H 2.687070 2.447007 3.028729 3.680823 1.090198 7 H 3.409074 3.680854 3.679610 4.232311 1.090187 8 H 2.686262 3.029209 2.444869 3.679639 1.090237 9 C 2.464783 3.408995 2.686053 2.685982 2.464781 10 H 3.408721 4.232337 3.679563 3.679605 2.686054 11 H 2.686025 3.679694 3.028357 2.444883 3.408720 12 H 2.685649 3.679391 2.444529 3.027761 2.685616 13 C 2.465257 2.686901 3.409120 2.686917 2.465257 14 H 2.686927 3.029159 3.680561 2.446403 3.409291 15 H 3.409292 3.680661 4.232457 3.680427 2.686892 16 H 2.686649 2.446094 3.680085 3.029325 2.686682 17 N 1.509530 2.129206 2.128815 2.128931 1.509530 6 7 8 9 10 6 H 0.000000 7 H 1.786639 0.000000 8 H 1.786629 1.786671 0.000000 9 C 3.408994 2.686136 2.685891 0.000000 10 H 3.679797 2.445084 3.028162 1.090186 0.000000 11 H 4.232338 3.679733 3.679429 1.090187 1.786735 12 H 3.679284 3.027950 2.444318 1.090187 1.786875 13 C 2.687059 2.686758 3.409119 2.465266 2.686512 14 H 3.680794 3.680293 4.232455 2.686869 3.028878 15 H 3.029347 2.446192 3.680452 2.686903 2.445927 16 H 2.446304 3.029137 3.680193 3.409088 3.680007 17 N 2.129206 2.128930 2.128813 1.509543 2.128797 11 12 13 14 15 11 H 0.000000 12 H 1.786874 0.000000 13 C 2.686546 3.408943 0.000000 14 H 2.445927 3.680324 1.090213 0.000000 15 H 3.028981 3.680332 1.090214 1.786418 0.000000 16 H 3.680015 4.231953 1.090177 1.786694 1.786694 17 N 2.128798 2.128568 1.509590 2.129177 2.129177 16 17 16 H 0.000000 17 N 2.128862 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): 4.6175837 4.6170528 4.6161227 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 213.0789703263 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) = -214.181272618 A.U. after 6 cycles Convg = 0.5823D-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 -0.000021430 -0.000030751 -0.000055315 2 1 -0.000019433 0.000006253 0.000005608 3 1 0.000006337 -0.000016960 0.000004636 4 1 0.000008917 0.000012775 -0.000011947 5 6 -0.000020970 -0.000030896 0.000055237 6 1 -0.000019003 0.000004915 -0.000006272 7 1 0.000007973 0.000013639 0.000011857 8 1 0.000007843 -0.000017023 -0.000004072 9 6 0.000054894 -0.000002330 0.000000123 10 1 -0.000000415 0.000006410 0.000017515 11 1 -0.000000042 0.000005756 -0.000018574 12 1 -0.000000832 -0.000025087 0.000000210 13 6 -0.000020868 0.000072427 -0.000000024 14 1 0.000011849 0.000003303 -0.000015523 15 1 0.000011278 0.000003284 0.000016656 16 1 -0.000015173 -0.000005237 -0.000000356 17 7 0.000009076 -0.000000477 0.000000240 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072427 RMS 0.000020995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000073863 RMS 0.000016748 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= -5.12D-06 DEPred=-4.69D-06 R= 1.09D+00 SS= 1.41D+00 RLast= 6.56D-03 DXNew= 8.4853D-01 1.9667D-02 Trust test= 1.09D+00 RLast= 6.56D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 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 0.14588 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.28509 Eigenvalues --- 0.28519 0.28519 0.33092 0.36934 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37233 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-4.45677106D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.10092 -0.09972 -0.00120 Iteration 1 RMS(Cart)= 0.00017568 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06018 -0.00002 -0.00005 0.00000 -0.00005 2.06013 R2 2.06025 -0.00002 -0.00005 0.00000 -0.00005 2.06020 R3 2.06016 -0.00002 -0.00005 0.00000 -0.00005 2.06011 R4 2.85260 -0.00007 -0.00024 -0.00002 -0.00026 2.85234 R5 2.06018 -0.00002 -0.00005 0.00000 -0.00005 2.06013 R6 2.06016 -0.00002 -0.00005 0.00000 -0.00005 2.06011 R7 2.06025 -0.00002 -0.00005 0.00000 -0.00005 2.06020 R8 2.85260 -0.00007 -0.00024 -0.00002 -0.00026 2.85234 R9 2.06015 -0.00002 -0.00005 0.00000 -0.00005 2.06011 R10 2.06015 -0.00002 -0.00005 0.00000 -0.00005 2.06011 R11 2.06015 -0.00002 -0.00005 -0.00001 -0.00006 2.06010 R12 2.85262 -0.00005 -0.00025 0.00004 -0.00020 2.85242 R13 2.06020 -0.00002 -0.00005 0.00001 -0.00004 2.06016 R14 2.06021 -0.00002 -0.00005 0.00000 -0.00005 2.06016 R15 2.06014 -0.00002 -0.00005 0.00000 -0.00004 2.06009 R16 2.85271 -0.00007 -0.00024 -0.00004 -0.00028 2.85243 A1 1.92070 -0.00001 -0.00007 0.00000 -0.00007 1.92062 A2 1.92078 -0.00001 -0.00007 0.00000 -0.00007 1.92071 A3 1.90072 0.00001 0.00007 0.00001 0.00008 1.90080 A4 1.92078 -0.00001 -0.00007 0.00001 -0.00007 1.92071 A5 1.90014 0.00001 0.00008 -0.00002 0.00006 1.90021 A6 1.90035 0.00001 0.00007 0.00000 0.00007 1.90042 A7 1.92078 -0.00001 -0.00007 0.00000 -0.00007 1.92071 A8 1.92070 -0.00001 -0.00007 0.00000 -0.00007 1.92062 A9 1.90072 0.00001 0.00007 0.00000 0.00008 1.90080 A10 1.92078 -0.00001 -0.00007 0.00001 -0.00007 1.92071 A11 1.90035 0.00001 0.00007 0.00000 0.00007 1.90042 A12 1.90014 0.00001 0.00008 -0.00001 0.00006 1.90021 A13 1.92095 -0.00001 -0.00007 -0.00002 -0.00009 1.92085 A14 1.92117 -0.00001 -0.00006 -0.00001 -0.00007 1.92110 A15 1.90016 0.00001 0.00007 0.00002 0.00008 1.90024 A16 1.92117 -0.00001 -0.00007 -0.00001 -0.00007 1.92110 A17 1.90016 0.00001 0.00007 0.00002 0.00008 1.90024 A18 1.89984 0.00001 0.00008 0.00000 0.00008 1.89992 A19 1.92037 -0.00001 -0.00008 0.00000 -0.00008 1.92029 A20 1.92086 -0.00001 -0.00007 0.00000 -0.00007 1.92079 A21 1.90059 0.00001 0.00007 -0.00001 0.00007 1.90066 A22 1.92086 -0.00001 -0.00007 0.00000 -0.00007 1.92079 A23 1.90059 0.00001 0.00007 0.00000 0.00007 1.90066 A24 1.90020 0.00001 0.00008 0.00001 0.00009 1.90029 A25 1.91074 0.00000 0.00000 -0.00002 -0.00001 1.91073 A26 1.91031 0.00000 -0.00001 0.00003 0.00002 1.91034 A27 1.91081 0.00000 0.00001 -0.00002 -0.00001 1.91080 A28 1.91031 0.00000 -0.00001 0.00003 0.00003 1.91034 A29 1.91081 0.00000 0.00001 -0.00002 -0.00001 1.91080 A30 1.91081 0.00000 -0.00001 -0.00001 -0.00002 1.91079 D1 -1.04786 0.00000 0.00002 0.00007 0.00009 -1.04777 D2 3.14146 0.00000 0.00003 0.00002 0.00005 3.14151 D3 1.04693 0.00000 0.00003 0.00003 0.00006 1.04700 D4 1.04650 0.00000 0.00002 0.00007 0.00008 1.04659 D5 -1.04737 0.00000 0.00003 0.00002 0.00005 -1.04732 D6 3.14130 0.00000 0.00004 0.00002 0.00006 3.14135 D7 3.14075 0.00000 0.00002 0.00006 0.00008 3.14083 D8 1.04688 0.00000 0.00003 0.00002 0.00004 1.04692 D9 -1.04765 0.00000 0.00004 0.00002 0.00005 -1.04759 D10 1.04752 0.00000 -0.00003 0.00039 0.00036 1.04788 D11 3.14139 0.00000 -0.00004 0.00043 0.00039 -3.14140 D12 -1.04727 0.00000 -0.00005 0.00043 0.00038 -1.04688 D13 -3.14108 0.00000 -0.00003 0.00039 0.00036 -3.14072 D14 -1.04721 0.00000 -0.00004 0.00044 0.00040 -1.04681 D15 1.04731 0.00000 -0.00005 0.00044 0.00039 1.04770 D16 -1.04684 0.00000 -0.00003 0.00039 0.00036 -1.04648 D17 1.04703 0.00000 -0.00004 0.00044 0.00040 1.04743 D18 3.14156 0.00000 -0.00005 0.00044 0.00039 -3.14124 D19 3.14153 0.00000 0.00005 -0.00017 -0.00012 3.14140 D20 1.04739 0.00000 0.00005 -0.00018 -0.00013 1.04725 D21 -1.04713 0.00000 0.00005 -0.00018 -0.00013 -1.04726 D22 -1.04732 0.00000 0.00004 -0.00017 -0.00014 -1.04746 D23 -3.14146 0.00000 0.00004 -0.00019 -0.00015 3.14158 D24 1.04720 0.00000 0.00004 -0.00018 -0.00014 1.04706 D25 1.04710 0.00000 0.00004 -0.00017 -0.00013 1.04697 D26 -1.04704 0.00000 0.00005 -0.00018 -0.00014 -1.04718 D27 -3.14156 0.00000 0.00004 -0.00018 -0.00013 3.14149 D28 1.04718 0.00000 0.00005 -0.00017 -0.00013 1.04705 D29 -3.14126 0.00000 0.00006 -0.00022 -0.00015 -3.14141 D30 -1.04704 0.00000 0.00005 -0.00019 -0.00014 -1.04718 D31 3.14133 0.00000 0.00004 -0.00017 -0.00014 3.14120 D32 -1.04710 0.00000 0.00005 -0.00022 -0.00017 -1.04727 D33 1.04711 0.00000 0.00004 -0.00019 -0.00015 1.04696 D34 -1.04734 0.00000 0.00004 -0.00017 -0.00013 -1.04747 D35 1.04741 0.00000 0.00006 -0.00021 -0.00016 1.04725 D36 -3.14156 0.00000 0.00005 -0.00019 -0.00014 3.14148 Item Value Threshold Converged? Maximum Force 0.000074 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.000673 0.001800 YES RMS Displacement 0.000176 0.001200 YES Predicted change in Energy=-4.690832D-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) 1.5095 -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) 1.5096 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 110.0477 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.0523 -DE/DX = 0.0 ! ! A3 A(2,1,17) 108.9032 -DE/DX = 0.0 ! ! A4 A(3,1,4) 110.0524 -DE/DX = 0.0 ! ! A5 A(3,1,17) 108.8703 -DE/DX = 0.0 ! ! A6 A(4,1,17) 108.8822 -DE/DX = 0.0 ! ! A7 A(6,5,7) 110.0524 -DE/DX = 0.0 ! ! A8 A(6,5,8) 110.0478 -DE/DX = 0.0 ! ! A9 A(6,5,17) 108.9032 -DE/DX = 0.0 ! ! A10 A(7,5,8) 110.0524 -DE/DX = 0.0 ! ! A11 A(7,5,17) 108.8822 -DE/DX = 0.0 ! ! A12 A(8,5,17) 108.8702 -DE/DX = 0.0 ! ! A13 A(10,9,11) 110.0621 -DE/DX = 0.0 ! ! A14 A(10,9,12) 110.075 -DE/DX = 0.0 ! ! A15 A(10,9,17) 108.8709 -DE/DX = 0.0 ! ! A16 A(11,9,12) 110.0748 -DE/DX = 0.0 ! ! A17 A(11,9,17) 108.8709 -DE/DX = 0.0 ! ! A18 A(12,9,17) 108.8529 -DE/DX = 0.0 ! ! A19 A(14,13,15) 110.0291 -DE/DX = 0.0 ! ! A20 A(14,13,16) 110.0571 -DE/DX = 0.0 ! ! A21 A(14,13,17) 108.8959 -DE/DX = 0.0 ! ! A22 A(15,13,16) 110.057 -DE/DX = 0.0 ! ! A23 A(15,13,17) 108.8959 -DE/DX = 0.0 ! ! A24 A(16,13,17) 108.8733 -DE/DX = 0.0 ! ! A25 A(1,17,5) 109.4776 -DE/DX = 0.0 ! ! A26 A(1,17,9) 109.4528 -DE/DX = 0.0 ! ! A27 A(1,17,13) 109.4814 -DE/DX = 0.0 ! ! A28 A(5,17,9) 109.4527 -DE/DX = 0.0 ! ! A29 A(5,17,13) 109.4814 -DE/DX = 0.0 ! ! A30 A(9,17,13) 109.4813 -DE/DX = 0.0 ! ! D1 D(2,1,17,5) -60.0378 -DE/DX = 0.0 ! ! D2 D(2,1,17,9) 179.9923 -DE/DX = 0.0 ! ! D3 D(2,1,17,13) 59.9849 -DE/DX = 0.0 ! ! D4 D(3,1,17,5) 59.9603 -DE/DX = 0.0 ! ! D5 D(3,1,17,9) -60.0097 -DE/DX = 0.0 ! ! D6 D(3,1,17,13) 179.983 -DE/DX = 0.0 ! ! D7 D(4,1,17,5) 179.9515 -DE/DX = 0.0 ! ! D8 D(4,1,17,9) 59.9816 -DE/DX = 0.0 ! ! D9 D(4,1,17,13) -60.0258 -DE/DX = 0.0 ! ! D10 D(6,5,17,1) 60.0186 -DE/DX = 0.0 ! ! D11 D(6,5,17,9) -180.0114 -DE/DX = 0.0 ! ! D12 D(6,5,17,13) -60.0041 -DE/DX = 0.0 ! ! D13 D(7,5,17,1) -179.9706 -DE/DX = 0.0 ! ! D14 D(7,5,17,9) -60.0006 -DE/DX = 0.0 ! ! D15 D(7,5,17,13) 60.0067 -DE/DX = 0.0 ! ! D16 D(8,5,17,1) -59.9794 -DE/DX = 0.0 ! ! D17 D(8,5,17,9) 59.9906 -DE/DX = 0.0 ! ! D18 D(8,5,17,13) -180.0021 -DE/DX = 0.0 ! ! D19 D(10,9,17,1) 179.9962 -DE/DX = 0.0 ! ! D20 D(10,9,17,5) 60.0109 -DE/DX = 0.0 ! ! D21 D(10,9,17,13) -59.9964 -DE/DX = 0.0 ! ! D22 D(11,9,17,1) -60.007 -DE/DX = 0.0 ! ! D23 D(11,9,17,5) 180.0077 -DE/DX = 0.0 ! ! D24 D(11,9,17,13) 60.0004 -DE/DX = 0.0 ! ! D25 D(12,9,17,1) 59.9945 -DE/DX = 0.0 ! ! D26 D(12,9,17,5) -59.9907 -DE/DX = 0.0 ! ! D27 D(12,9,17,13) 180.0019 -DE/DX = 0.0 ! ! D28 D(14,13,17,1) 59.9988 -DE/DX = 0.0 ! ! D29 D(14,13,17,5) -179.9808 -DE/DX = 0.0 ! ! D30 D(14,13,17,9) -59.9911 -DE/DX = 0.0 ! ! D31 D(15,13,17,1) 179.9851 -DE/DX = 0.0 ! ! D32 D(15,13,17,5) -59.9946 -DE/DX = 0.0 ! ! D33 D(15,13,17,9) 59.9952 -DE/DX = 0.0 ! ! D34 D(16,13,17,1) -60.0081 -DE/DX = 0.0 ! ! D35 D(16,13,17,5) 60.0122 -DE/DX = 0.0 ! ! D36 D(16,13,17,9) 180.002 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.204867 0.436328 1.232578 2 1 0 1.295014 0.430632 1.223651 3 1 0 -0.163610 1.462357 1.222298 4 1 0 -0.164439 -0.084642 2.116157 5 6 0 0.205000 0.436244 -1.232572 6 1 0 1.295145 0.430847 -1.223355 7 1 0 -0.163932 -0.084986 -2.116154 8 1 0 -0.163761 1.462173 -1.222571 9 6 0 -1.807553 -0.274916 -0.000083 10 1 0 -2.160274 -0.790685 -0.893434 11 1 0 -2.160373 -0.790563 0.893301 12 1 0 -2.159510 0.756895 -0.000171 13 6 0 0.204987 -1.698720 0.000076 14 1 0 -0.163811 -2.203467 0.893263 15 1 0 -0.163653 -2.203506 -0.893155 16 1 0 1.295106 -1.687497 0.000171 17 7 0 -0.298010 -0.275394 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090198 0.000000 3 H 1.090237 1.786628 0.000000 4 H 1.090187 1.786638 1.786670 0.000000 5 C 2.465150 2.687228 2.686106 3.409074 0.000000 6 H 2.687070 2.447007 3.028729 3.680823 1.090198 7 H 3.409074 3.680854 3.679610 4.232311 1.090187 8 H 2.686262 3.029209 2.444869 3.679639 1.090237 9 C 2.464783 3.408995 2.686053 2.685982 2.464781 10 H 3.408721 4.232337 3.679563 3.679605 2.686054 11 H 2.686025 3.679694 3.028357 2.444883 3.408720 12 H 2.685649 3.679391 2.444529 3.027761 2.685616 13 C 2.465257 2.686901 3.409120 2.686917 2.465257 14 H 2.686927 3.029159 3.680561 2.446403 3.409291 15 H 3.409292 3.680661 4.232457 3.680427 2.686892 16 H 2.686649 2.446094 3.680085 3.029325 2.686682 17 N 1.509530 2.129206 2.128815 2.128931 1.509530 6 7 8 9 10 6 H 0.000000 7 H 1.786639 0.000000 8 H 1.786629 1.786671 0.000000 9 C 3.408994 2.686136 2.685891 0.000000 10 H 3.679797 2.445084 3.028162 1.090186 0.000000 11 H 4.232338 3.679733 3.679429 1.090187 1.786735 12 H 3.679284 3.027950 2.444318 1.090187 1.786875 13 C 2.687059 2.686758 3.409119 2.465266 2.686512 14 H 3.680794 3.680293 4.232455 2.686869 3.028878 15 H 3.029347 2.446192 3.680452 2.686903 2.445927 16 H 2.446304 3.029137 3.680193 3.409088 3.680007 17 N 2.129206 2.128930 2.128813 1.509543 2.128797 11 12 13 14 15 11 H 0.000000 12 H 1.786874 0.000000 13 C 2.686546 3.408943 0.000000 14 H 2.445927 3.680324 1.090213 0.000000 15 H 3.028981 3.680332 1.090214 1.786418 0.000000 16 H 3.680015 4.231953 1.090177 1.786694 1.786694 17 N 2.128798 2.128568 1.509590 2.129177 2.129177 16 17 16 H 0.000000 17 N 2.128862 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): 4.6175837 4.6170528 4.6161227 ********************************************************************** 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 0.62472 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 1.27518 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 4.928689 0.390110 0.390110 0.390117 -0.045906 -0.002980 2 H 0.390110 0.499860 -0.023034 -0.023034 -0.002981 0.003149 3 H 0.390110 -0.023034 0.499964 -0.023034 -0.002993 -0.000389 4 H 0.390117 -0.023034 -0.023034 0.499912 0.003861 0.000010 5 C -0.045906 -0.002981 -0.002993 0.003861 4.928690 0.390110 6 H -0.002980 0.003149 -0.000389 0.000010 0.390110 0.499860 7 H 0.003861 0.000010 0.000011 -0.000192 0.390117 -0.023034 8 H -0.002994 -0.000388 0.003161 0.000011 0.390110 -0.023034 9 C -0.045936 0.003861 -0.002998 -0.002994 -0.045936 0.003861 10 H 0.003864 -0.000192 0.000011 0.000011 -0.002990 0.000010 11 H -0.002992 0.000010 -0.000389 0.003161 0.003864 -0.000192 12 H -0.002993 0.000010 0.003163 -0.000390 -0.002995 0.000011 13 C -0.045875 -0.002986 0.003861 -0.002984 -0.045875 -0.002985 14 H -0.002986 -0.000389 0.000011 0.003152 0.003858 0.000010 15 H 0.003858 0.000011 -0.000192 0.000010 -0.002988 -0.000388 16 H -0.002986 0.003155 0.000010 -0.000389 -0.002984 0.003154 17 N 0.240665 -0.028827 -0.028853 -0.028846 0.240665 -0.028828 7 8 9 10 11 12 1 C 0.003861 -0.002994 -0.045936 0.003864 -0.002992 -0.002993 2 H 0.000010 -0.000388 0.003861 -0.000192 0.000010 0.000010 3 H 0.000011 0.003161 -0.002998 0.000011 -0.000389 0.003163 4 H -0.000192 0.000011 -0.002994 0.000011 0.003161 -0.000390 5 C 0.390117 0.390110 -0.045936 -0.002990 0.003864 -0.002995 6 H -0.023034 -0.023034 0.003861 0.000010 -0.000192 0.000011 7 H 0.499912 -0.023034 -0.002993 0.003159 0.000011 -0.000390 8 H -0.023034 0.499965 -0.002998 -0.000390 0.000011 0.003164 9 C -0.002993 -0.002998 4.928663 0.390123 0.390122 0.390125 10 H 0.003159 -0.000390 0.390123 0.499905 -0.023030 -0.023020 11 H 0.000011 0.000011 0.390122 -0.023030 0.499905 -0.023020 12 H -0.000390 0.003164 0.390125 -0.023020 -0.023020 0.499947 13 C -0.002985 0.003861 -0.045865 -0.002986 -0.002986 0.003862 14 H 0.000010 -0.000192 -0.002988 -0.000389 0.003154 0.000010 15 H 0.003153 0.000011 -0.002988 0.003154 -0.000389 0.000010 16 H -0.000389 0.000010 0.003860 0.000010 0.000010 -0.000193 17 N -0.028846 -0.028852 0.240595 -0.028862 -0.028861 -0.028877 13 14 15 16 17 1 C -0.045875 -0.002986 0.003858 -0.002986 0.240665 2 H -0.002986 -0.000389 0.000011 0.003155 -0.028827 3 H 0.003861 0.000011 -0.000192 0.000010 -0.028853 4 H -0.002984 0.003152 0.000010 -0.000389 -0.028846 5 C -0.045875 0.003858 -0.002988 -0.002984 0.240665 6 H -0.002985 0.000010 -0.000388 0.003154 -0.028828 7 H -0.002985 0.000010 0.003153 -0.000389 -0.028846 8 H 0.003861 -0.000192 0.000011 0.000010 -0.028852 9 C -0.045865 -0.002988 -0.002988 0.003860 0.240595 10 H -0.002986 -0.000389 0.003154 0.000010 -0.028862 11 H -0.002986 0.003154 -0.000389 0.000010 -0.028861 12 H 0.003862 0.000010 0.000010 -0.000193 -0.028877 13 C 4.928721 0.390106 0.390106 0.390117 0.240665 14 H 0.390106 0.499868 -0.023052 -0.023024 -0.028829 15 H 0.390106 -0.023052 0.499868 -0.023024 -0.028829 16 H 0.390117 -0.023024 -0.023024 0.499873 -0.028854 17 N 0.240665 -0.028829 -0.028829 -0.028854 6.780518 Mulliken atomic charges: 1 1 C -0.195626 2 H 0.181655 3 H 0.181580 4 H 0.181619 5 C -0.195626 6 H 0.181656 7 H 0.181619 8 H 0.181580 9 C -0.195517 10 H 0.181611 11 H 0.181611 12 H 0.181574 13 C -0.195773 14 H 0.181670 15 H 0.181670 16 H 0.181642 17 N -0.396944 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.349228 5 C 0.349228 9 C 0.349279 13 C 0.349209 17 N -0.396944 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 471.8532 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4318 Y= -1.3225 Z= 0.0000 Tot= 1.9491 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.4144 YY= -25.4712 ZZ= -25.8381 XY= 0.3944 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1602 YY= 0.1034 ZZ= -0.2636 XY= 0.3944 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.8620 YYY= 20.4229 ZZZ= 0.0000 XYY= 8.1618 XXY= 6.9954 XXZ= 0.0003 XZZ= 8.2715 YZZ= 7.9156 YYZ= -0.0003 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -180.7346 YYYY= -182.3796 ZZZZ= -171.5519 XXXY= -5.9967 XXXZ= 0.0012 YYYX= -11.0533 YYYZ= -0.0003 ZZZX= -0.0023 ZZZY= 0.0017 XXYY= -64.9318 XXZZ= -62.9933 YYZZ= -59.5933 XXYZ= -0.0013 YYXZ= 0.0007 ZZXY= 2.0041 N-N= 2.130789703263D+02 E-N=-9.116183204806D+02 KE= 2.120109133814D+02 1\1\GINC-CX1-7-36-2\FOpt\RB3LYP\6-31G(d,p)\C4H12N1(1+)\SCAN-USER-1\21- Jan-2013\0\\# opt b3lyp/6-31g(d,p) geom=connectivity nosymm\\N(CH3)4+ Optimisation\\1,1\C,0.2048670238,0.436327808,1.2325780253\H,1.29501396 73,0.4306317992,1.223651123\H,-0.1636098853,1.462356572,1.2222977295\H ,-0.1644388907,-0.0846421393,2.1161569023\C,0.2049995251,0.4362435131, -1.2325715429\H,1.29514523,0.4308473506,-1.2233554373\H,-0.1639317177, -0.0849856327,-2.1161543002\H,-0.1637614284,1.4621734432,-1.2225714652 \C,-1.8075533615,-0.274916256,-0.0000825085\H,-2.1602736301,-0.7906850 107,-0.8934339209\H,-2.1603730477,-0.7905629219,0.8933009704\H,-2.1595 096456,0.7568950699,-0.0001709293\C,0.2049867987,-1.6987202241,0.00007 59448\H,-0.1638107143,-2.2034673877,0.8932631532\H,-0.1636530341,-2.20 35063626,-0.8931551907\H,1.2951061954,-1.6874972358,0.0001711863\N,-0. 2980100048,-0.2753943052,0.0000003104\\Version=EM64L-G09RevC.01\HF=-21 4.1812726\RMSD=5.823e-09\RMSF=2.099e-05\Dipole=0.0001185,-0.0001399,0. 0000006\Quadrupole=0.1190999,0.0768516,-0.1959515,0.2932636,0.0000009, 0.0000044\PG=C01 [X(C4H12N1)]\\@ TO SUSPECT YOUR OWN MORTALITY IS TO KNOW THE BEGINNING OF TERROR. TO LEARN IRREFUTABLY THAT YOU ARE MORTAL IS TO KNOW THE END OF TERROR. -- JESSICA CHILDREN OF DUNE BY FRANK HERBERT Job cpu time: 0 days 0 hours 5 minutes 45.7 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 21 13:53:44 2013.