Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/80089/Gau-703.inp" -scrdir="/home/scan-user-1/run/80089/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 704. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 14-Oct-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5415356.cx1b/rwf ----------------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity nosymm ----------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------- [N(CH3)4]+ optimisation ----------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -2.78629 -1.70867 0.04474 H -3.14297 -2.21477 0.91742 H -3.14295 -0.69987 0.0467 H -3.14297 -2.21138 -0.82988 C -0.73298 -3.16062 0.04474 H -1.08996 -3.66513 -0.82872 H 0.33702 -3.16064 0.04437 H -1.08934 -3.66491 0.91858 C -0.73295 -0.98274 1.30215 H 0.33705 -0.98297 1.30228 H -1.0894 0.02615 1.30202 H -1.08983 -1.48699 2.1758 C -0.73295 -0.98274 -1.21266 H -1.08977 0.02602 -1.21276 H 0.33705 -0.98258 -1.21256 H -1.08946 -1.48725 -2.08631 N -1.24629 -1.70869 0.04474 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) 109.4712 estimate D2E/DX2 ! ! A30 A(9,17,13) 109.4713 estimate D2E/DX2 ! ! D1 D(2,1,17,5) 59.8889 estimate D2E/DX2 ! ! D2 D(2,1,17,9) -60.1111 estimate D2E/DX2 ! ! D3 D(2,1,17,13) 179.8889 estimate D2E/DX2 ! ! D4 D(3,1,17,5) 179.8889 estimate D2E/DX2 ! ! D5 D(3,1,17,9) 59.8889 estimate D2E/DX2 ! ! D6 D(3,1,17,13) -60.1111 estimate D2E/DX2 ! ! D7 D(4,1,17,5) -60.1111 estimate D2E/DX2 ! ! D8 D(4,1,17,9) 179.8889 estimate D2E/DX2 ! ! D9 D(4,1,17,13) 59.8889 estimate D2E/DX2 ! ! D10 D(6,5,17,1) 59.9786 estimate D2E/DX2 ! ! D11 D(6,5,17,9) 179.9785 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) 59.9888 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 -2.786294 -1.708674 0.044743 2 1 0 -3.142966 -2.214765 0.917415 3 1 0 -3.142948 -0.699865 0.046699 4 1 0 -3.142967 -2.211377 -0.829884 5 6 0 -0.732978 -3.160625 0.044743 6 1 0 -1.089959 -3.665132 -0.828719 7 1 0 0.337022 -3.160637 0.044366 8 1 0 -1.089343 -3.664914 0.918583 9 6 0 -0.732952 -0.982736 1.302148 10 1 0 0.337048 -0.982971 1.302276 11 1 0 -1.089398 0.026147 1.302021 12 1 0 -1.089833 -1.486987 2.175800 13 6 0 -0.732952 -0.982736 -1.212662 14 1 0 -1.089767 0.026017 -1.212760 15 1 0 0.337048 -0.982579 -1.212563 16 1 0 -1.089463 -1.487249 -2.086313 17 7 0 -1.246294 -1.708693 0.044743 --------------------------------------------------------------------- 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 2.732078 3.444313 2.733878 0.000000 6 H 2.732804 3.060619 3.711324 2.515600 1.070000 7 H 3.444314 3.710419 4.262111 3.711567 1.070000 8 H 2.733152 2.514022 3.710659 3.063867 1.070000 9 C 2.514809 2.733878 2.732078 3.444313 2.514809 10 H 3.444314 3.711595 3.710390 4.262112 2.732860 11 H 2.733095 3.063781 2.513960 3.710617 3.444314 12 H 2.732860 2.515661 3.060704 3.711366 2.733095 13 C 2.514809 3.444313 2.733878 2.732078 2.514809 14 H 2.732886 3.711385 2.515689 3.060744 3.444314 15 H 3.444314 4.262111 3.711609 3.710377 2.733068 16 H 2.733069 3.710598 3.063742 2.513931 2.732887 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 2.514870 3.061802 1.070000 0.000000 11 H 4.262112 3.711060 3.710925 1.070000 1.747303 12 H 3.710990 3.062683 2.514748 1.070000 1.747303 13 C 2.733151 2.732803 3.444314 2.514810 2.733095 14 H 3.711073 3.710911 4.262112 2.733069 3.062559 15 H 3.062642 2.514718 3.710970 2.732887 2.514839 16 H 2.514899 3.061843 3.711015 3.444315 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 2.732861 3.444315 0.000000 14 H 2.514781 3.711000 1.070000 0.000000 15 H 3.061929 3.710986 1.070000 1.747303 0.000000 16 H 3.710953 4.262113 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) 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 210.8242935326 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 6.41D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=43473599. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -214.175550382 A.U. after 12 cycles NFock= 12 Conv=0.21D-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 0.392627 -0.041114 -0.002397 2 H 0.392628 0.496427 -0.024315 -0.024313 -0.002405 -0.000332 3 H 0.392621 -0.024315 0.496447 -0.024315 0.003392 0.000004 4 H 0.392627 -0.024313 -0.024315 0.496428 -0.002402 0.002698 5 C -0.041114 -0.002405 0.003392 -0.002402 4.904700 0.392623 6 H -0.002397 -0.000332 0.000004 0.002698 0.392623 0.496399 7 H 0.003392 0.000004 -0.000165 0.000003 0.392625 -0.024313 8 H -0.002411 0.002706 0.000004 -0.000329 0.392621 -0.024309 9 C -0.041130 -0.002401 -0.002405 0.003392 -0.041122 0.003393 10 H 0.003393 0.000003 0.000004 -0.000165 -0.002402 0.000004 11 H -0.002412 -0.000329 0.002708 0.000004 0.003392 -0.000165 12 H -0.002397 0.002698 -0.000332 0.000004 -0.002405 0.000004 13 C -0.041130 0.003392 -0.002401 -0.002405 -0.041122 -0.002406 14 H -0.002397 0.000004 0.002699 -0.000332 0.003393 0.000004 15 H 0.003393 -0.000165 0.000003 0.000004 -0.002406 -0.000330 16 H -0.002411 0.000004 -0.000329 0.002708 -0.002401 0.002703 17 N 0.240156 -0.026909 -0.026908 -0.026909 0.240203 -0.026912 7 8 9 10 11 12 1 C 0.003392 -0.002411 -0.041130 0.003393 -0.002412 -0.002397 2 H 0.000004 0.002706 -0.002401 0.000003 -0.000329 0.002698 3 H -0.000165 0.000004 -0.002405 0.000004 0.002708 -0.000332 4 H 0.000003 -0.000329 0.003392 -0.000165 0.000004 0.000004 5 C 0.392625 0.392621 -0.041122 -0.002402 0.003392 -0.002405 6 H -0.024313 -0.024309 0.003393 0.000004 -0.000165 0.000004 7 H 0.496410 -0.024311 -0.002405 0.002703 0.000004 -0.000330 8 H -0.024311 0.496399 -0.002404 -0.000331 0.000004 0.002703 9 C -0.002405 -0.002404 4.904601 0.392625 0.392624 0.392625 10 H 0.002703 -0.000331 0.392625 0.496431 -0.024312 -0.024317 11 H 0.000004 0.000004 0.392624 -0.024312 0.496435 -0.024314 12 H -0.000330 0.002703 0.392625 -0.024317 -0.024314 0.496440 13 C -0.002402 0.003393 -0.041133 -0.002405 -0.002401 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 -0.026906 -0.026907 0.240186 -0.026908 -0.026902 -0.026908 13 14 15 16 17 1 C -0.041130 -0.002397 0.003393 -0.002411 0.240156 2 H 0.003392 0.000004 -0.000165 0.000004 -0.026909 3 H -0.002401 0.002699 0.000003 -0.000329 -0.026908 4 H -0.002405 -0.000332 0.000004 0.002708 -0.026909 5 C -0.041122 0.003393 -0.002406 -0.002401 0.240203 6 H -0.002406 0.000004 -0.000330 0.002703 -0.026912 7 H -0.002402 0.000004 0.002703 -0.000331 -0.026906 8 H 0.003393 -0.000165 0.000004 0.000004 -0.026907 9 C -0.041133 -0.002404 -0.002402 0.003392 0.240186 10 H -0.002405 -0.000330 0.002703 0.000004 -0.026908 11 H -0.002401 0.002703 -0.000331 0.000004 -0.026902 12 H 0.003393 0.000004 0.000004 -0.000165 -0.026908 13 C 4.904601 0.392626 0.392625 0.392624 0.240186 14 H 0.392626 0.496434 -0.024314 -0.024314 -0.026906 15 H 0.392625 -0.024314 0.496431 -0.024315 -0.026907 16 H 0.392624 -0.024314 -0.024315 0.496441 -0.026904 17 N 0.240186 -0.026906 -0.026907 -0.026904 6.781517 Mulliken charges: 1 1 C -0.195022 2 H 0.183301 3 H 0.183287 4 H 0.183300 5 C -0.195171 6 H 0.183333 7 H 0.183312 8 H 0.183329 9 C -0.195034 10 H 0.183301 11 H 0.183288 12 H 0.183292 13 C -0.195034 14 H 0.183292 15 H 0.183300 16 H 0.183289 17 N -0.419364 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.354865 5 C 0.354803 9 C 0.354848 13 C 0.354847 17 N -0.419364 Electronic spatial extent (au): = 1128.8942 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.9862 Y= -8.2072 Z= 0.2149 Tot= 10.1606 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.9626 YY= -11.3993 ZZ= -25.4134 XY= 10.2286 XZ= -0.2678 YZ= -0.3672 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2958 YY= 6.8592 ZZ= -7.1550 XY= 10.2286 XZ= -0.2678 YZ= -0.3672 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 83.5398 YYY= 104.7899 ZZZ= -3.4156 XYY= 15.3152 XXY= 30.6923 XXZ= -0.8040 XZZ= 32.7805 YZZ= 44.9909 YYZ= -0.5063 XYZ= 0.4576 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -384.2445 YYYY= -566.9821 ZZZZ= -173.5959 XXXY= -142.7433 XXXZ= 3.7383 YYYX= -141.0026 YYYZ= 4.6696 ZZZX= 4.4136 ZZZY= 6.0458 XXYY= -155.7968 XXZZ= -103.3881 YYZZ= -137.3670 XXYZ= 1.3745 YYXZ= 0.6734 ZZXY= -53.2423 N-N= 2.108242935326D+02 E-N=-9.072956621978D+02 KE= 2.121356269810D+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 0.022709832 0.000027845 -0.000001044 2 1 -0.001726394 -0.007385351 0.012715981 3 1 -0.001707619 0.014699637 0.000021426 4 1 -0.001725009 -0.007350654 -0.012735373 5 6 -0.007587405 0.021495869 -0.000003800 6 1 -0.006347659 -0.004156868 -0.012720292 7 1 0.014440300 0.003231669 -0.000005861 8 1 -0.006338824 -0.004152446 0.012723979 9 6 -0.007595020 -0.010784492 -0.018614140 10 1 0.014431730 -0.001585960 -0.002783424 11 1 -0.006347533 0.013088305 -0.002799176 12 1 -0.006343052 -0.008955076 0.009911350 13 6 -0.007595386 -0.010777622 0.018617792 14 1 -0.006354250 0.013087732 0.002795154 15 1 0.014431433 -0.001578423 0.002787729 16 1 -0.006336358 -0.008958693 -0.009909875 17 7 -0.000008784 0.000054527 -0.000000427 ------------------------------------------------------------------- Cartesian Forces: Max 0.022709832 RMS 0.009604592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017550810 RMS 0.006969895 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=-1.21194005D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03881343 RMS(Int)= 0.00033663 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 0.03762 0.03762 2.05963 R6 2.02201 0.01444 0.00000 0.03755 0.03755 2.05956 R7 2.02201 0.01446 0.00000 0.03762 0.03762 2.05963 R8 2.91018 -0.01742 0.00000 -0.05861 -0.05861 2.85157 R9 2.02201 0.01443 0.00000 0.03755 0.03755 2.05955 R10 2.02201 0.01445 0.00000 0.03760 0.03760 2.05961 R11 2.02201 0.01443 0.00000 0.03753 0.03753 2.05954 R12 2.91018 -0.01750 0.00000 -0.05886 -0.05886 2.85132 R13 2.02201 0.01446 0.00000 0.03760 0.03760 2.05961 R14 2.02201 0.01443 0.00000 0.03755 0.03755 2.05955 R15 2.02201 0.01443 0.00000 0.03753 0.03753 2.05954 R16 2.91018 -0.01750 0.00000 -0.05886 -0.05886 2.85132 A1 1.91063 0.00332 0.00000 0.01931 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 0.00326 0.00000 0.01895 0.01875 1.92938 A8 1.91063 0.00323 0.00000 0.01868 0.01848 1.92911 A9 1.91063 -0.00323 0.00000 -0.01881 -0.01900 1.89163 A10 1.91063 0.00326 0.00000 0.01896 0.01876 1.92939 A11 1.91063 -0.00327 0.00000 -0.01896 -0.01915 1.89148 A12 1.91063 -0.00324 0.00000 -0.01881 -0.01900 1.89163 A13 1.91063 0.00325 0.00000 0.01889 0.01869 1.92932 A14 1.91063 0.00326 0.00000 0.01903 0.01883 1.92946 A15 1.91063 -0.00322 0.00000 -0.01870 -0.01889 1.89174 A16 1.91063 0.00327 0.00000 0.01892 0.01872 1.92935 A17 1.91063 -0.00328 0.00000 -0.01907 -0.01927 1.89136 A18 1.91063 -0.00328 0.00000 -0.01906 -0.01926 1.89138 A19 1.91063 0.00325 0.00000 0.01888 0.01868 1.92931 A20 1.91063 0.00327 0.00000 0.01892 0.01872 1.92935 A21 1.91063 -0.00328 0.00000 -0.01907 -0.01927 1.89136 A22 1.91063 0.00326 0.00000 0.01903 0.01883 1.92947 A23 1.91063 -0.00322 0.00000 -0.01870 -0.01889 1.89174 A24 1.91063 -0.00328 0.00000 -0.01906 -0.01925 1.89138 A25 1.91063 0.00000 0.00000 -0.00008 -0.00008 1.91055 A26 1.91063 -0.00001 0.00000 -0.00021 -0.00021 1.91043 A27 1.91063 -0.00001 0.00000 -0.00020 -0.00020 1.91043 A28 1.91063 0.00001 0.00000 0.00020 0.00020 1.91084 A29 1.91063 0.00001 0.00000 0.00021 0.00021 1.91084 A30 1.91063 0.00000 0.00000 0.00008 0.00008 1.91071 D1 1.04526 0.00000 0.00000 0.00032 0.00032 1.04558 D2 -1.04914 0.00000 0.00000 0.00025 0.00025 -1.04889 D3 3.13965 0.00001 0.00000 0.00040 0.00040 3.14006 D4 3.13965 0.00000 0.00000 0.00035 0.00035 3.14001 D5 1.04526 0.00000 0.00000 0.00028 0.00028 1.04554 D6 -1.04914 0.00001 0.00000 0.00043 0.00043 -1.04871 D7 -1.04914 0.00001 0.00000 0.00039 0.00039 -1.04874 D8 3.13965 0.00000 0.00000 0.00032 0.00032 3.13997 D9 1.04526 0.00001 0.00000 0.00047 0.00047 1.04573 D10 1.04682 -0.00001 0.00000 -0.00008 -0.00008 1.04675 D11 3.14122 -0.00002 0.00000 -0.00025 -0.00025 3.14097 D12 -1.04757 0.00000 0.00000 0.00010 0.00010 -1.04748 D13 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D14 -1.04757 -0.00001 0.00000 -0.00017 -0.00017 -1.04774 D15 1.04682 0.00001 0.00000 0.00018 0.00018 1.04700 D16 -1.04757 0.00001 0.00000 0.00009 0.00009 -1.04748 D17 1.04682 0.00000 0.00000 -0.00009 -0.00009 1.04674 D18 3.14122 0.00002 0.00000 0.00026 0.00026 3.14148 D19 3.14134 0.00001 0.00000 0.00041 0.00041 -3.14143 D20 1.04694 0.00002 0.00000 0.00051 0.00051 1.04745 D21 -1.04745 -0.00001 0.00000 0.00009 0.00008 -1.04737 D22 -1.04745 0.00001 0.00000 0.00041 0.00041 -1.04704 D23 3.14134 0.00002 0.00000 0.00051 0.00051 -3.14134 D24 1.04694 -0.00001 0.00000 0.00008 0.00008 1.04703 D25 1.04694 0.00000 0.00000 0.00023 0.00023 1.04718 D26 -1.04745 0.00001 0.00000 0.00033 0.00033 -1.04712 D27 3.14134 -0.00002 0.00000 -0.00009 -0.00009 3.14125 D28 1.04700 -0.00001 0.00000 -0.00047 -0.00047 1.04653 D29 3.14140 -0.00002 0.00000 -0.00056 -0.00056 3.14083 D30 -1.04739 0.00001 0.00000 -0.00014 -0.00014 -1.04753 D31 3.14140 -0.00001 0.00000 -0.00048 -0.00048 3.14092 D32 -1.04739 -0.00002 0.00000 -0.00057 -0.00057 -1.04797 D33 1.04700 0.00001 0.00000 -0.00015 -0.00015 1.04685 D34 -1.04739 0.00000 0.00000 -0.00029 -0.00029 -1.04769 D35 1.04700 -0.00001 0.00000 -0.00039 -0.00039 1.04661 D36 3.14140 0.00002 0.00000 0.00004 0.00003 3.14143 Item Value Threshold Converged? Maximum Force 0.017551 0.000450 NO RMS Force 0.006970 0.000300 NO Maximum Displacement 0.094024 0.001800 NO RMS Displacement 0.039182 0.001200 NO Predicted change in Energy=-6.298688D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.754922 -1.708535 0.044747 2 1 0 -3.098274 -2.227159 0.939713 3 1 0 -3.097888 -0.674039 0.046416 4 1 0 -3.098272 -2.224280 -0.851880 5 6 0 -0.743464 -3.131525 0.044704 6 1 0 -1.116950 -3.627997 -0.850800 7 1 0 0.346213 -3.110882 0.044318 8 1 0 -1.116324 -3.627820 0.940563 9 6 0 -0.743404 -0.997405 1.276770 10 1 0 0.346273 -1.007591 1.259047 11 1 0 -1.116633 0.026431 1.258549 12 1 0 -1.116700 -1.525001 2.154319 13 6 0 -0.743409 -0.997338 -1.187249 14 1 0 -1.117067 0.026348 -1.169231 15 1 0 0.346268 -1.007065 -1.169266 16 1 0 -1.116279 -1.525185 -2.064824 17 7 0 -1.246161 -1.708733 0.044742 --------------------------------------------------------------------- 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 2.463913 2.676575 3.403316 2.678074 0.000000 6 H 2.677554 3.015614 3.668104 2.428181 1.089910 7 H 3.403471 3.667041 4.219010 3.667930 1.089872 8 H 2.677900 2.426928 3.667550 3.018426 1.089907 9 C 2.463695 2.677931 2.676179 3.403201 2.464235 10 H 3.403419 3.668000 3.666603 4.219151 2.678293 11 H 2.677203 3.017818 2.425963 3.666948 3.403728 12 H 2.677266 2.427947 3.015377 3.667813 2.677816 13 C 2.463697 3.403206 2.677690 2.676423 2.464237 14 H 2.676963 3.667577 2.427343 3.015164 3.403731 15 H 3.403420 4.219157 3.667561 3.667043 2.678539 16 H 2.677509 3.667194 3.018039 2.426574 2.677578 17 N 1.508761 2.121335 2.121200 2.121329 1.508988 6 7 8 9 10 6 H 0.000000 7 H 1.791505 0.000000 8 H 1.791364 1.791506 0.000000 9 C 3.403837 2.678243 2.677907 0.000000 10 H 3.668652 2.428868 3.017652 1.089869 0.000000 11 H 4.219502 3.668380 3.668061 1.089896 1.791451 12 H 3.667879 3.017820 2.427973 1.089862 1.791512 13 C 2.678264 2.677891 3.403834 2.464019 2.678035 14 H 3.668193 3.668257 4.219501 2.677801 3.017769 15 H 3.018562 2.428752 3.668639 2.677792 2.428313 16 H 2.428100 3.016918 3.667891 3.403503 3.668116 17 N 2.121855 2.121716 2.121851 1.508855 2.121788 11 12 13 14 15 11 H 0.000000 12 H 1.791464 0.000000 13 C 2.677559 3.403505 0.000000 14 H 2.427780 3.667788 1.089898 0.000000 15 H 3.017031 3.668071 1.089869 1.791450 0.000000 16 H 3.667740 4.219142 1.089859 1.791464 1.791512 17 N 2.121532 2.121516 1.508855 2.121533 2.121788 16 17 16 H 0.000000 17 N 2.121515 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 4.6304912 4.6295756 Standard basis: 6-31G(d,p) (6D, 7F) 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.3528670084 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 5.97D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000106 -0.000072 0.000034 Rot= 1.000000 -0.000006 0.000000 0.000012 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=43473599. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -214.181110045 A.U. after 10 cycles NFock= 10 Conv=0.55D-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 0.002477338 0.000000481 -0.000000253 2 1 -0.001394815 0.000199907 -0.000329503 3 1 -0.001379339 -0.000378775 -0.000008345 4 1 -0.001394464 0.000185082 0.000337966 5 6 -0.000817956 0.002407600 -0.000005180 6 1 0.000641715 -0.001240698 0.000346256 7 1 0.000093604 -0.001398743 0.000000128 8 1 0.000641921 -0.001241296 -0.000346825 9 6 -0.000846439 -0.001225134 -0.002066115 10 1 0.000109317 0.000711985 0.001252865 11 1 0.000634139 0.000348654 0.001222389 12 1 0.000642939 0.000906827 0.000922162 13 6 -0.000847334 -0.001216200 0.002071026 14 1 0.000632614 0.000348459 -0.001222459 15 1 0.000109441 0.000713218 -0.001252122 16 1 0.000643799 0.000906258 -0.000922211 17 7 0.000053521 -0.000027624 0.000000222 ------------------------------------------------------------------- Cartesian Forces: Max 0.002477338 RMS 0.000993162 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001691282 RMS 0.000891434 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 TightC=F 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=-2.38650150D-04 EMin= 2.29999732D-03 Quartic linear search produced a step of -0.07811. Iteration 1 RMS(Cart)= 0.00801493 RMS(Int)= 0.00002872 Iteration 2 RMS(Cart)= 0.00002543 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 2.05963 0.00006 -0.00294 0.00402 0.00108 2.06071 R6 2.05956 0.00007 -0.00293 0.00402 0.00108 2.06064 R7 2.05963 0.00006 -0.00294 0.00401 0.00108 2.06070 R8 2.85157 0.00158 0.00458 -0.00098 0.00360 2.85517 R9 2.05955 0.00008 -0.00293 0.00406 0.00113 2.06068 R10 2.05961 0.00009 -0.00294 0.00408 0.00114 2.06075 R11 2.05954 0.00008 -0.00293 0.00406 0.00113 2.06067 R12 2.85132 0.00162 0.00460 -0.00087 0.00372 2.85505 R13 2.05961 0.00009 -0.00294 0.00408 0.00114 2.06075 R14 2.05955 0.00008 -0.00293 0.00406 0.00113 2.06068 R15 2.05954 0.00008 -0.00293 0.00406 0.00113 2.06066 R16 2.85132 0.00162 0.00460 -0.00088 0.00372 2.85504 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 1.92938 -0.00146 -0.00146 -0.00642 -0.00791 1.92148 A8 1.92911 -0.00148 -0.00144 -0.00657 -0.00804 1.92107 A9 1.89163 0.00155 0.00148 0.00687 0.00833 1.89996 A10 1.92939 -0.00146 -0.00146 -0.00642 -0.00791 1.92148 A11 1.89148 0.00149 0.00150 0.00650 0.00798 1.89946 A12 1.89163 0.00155 0.00148 0.00688 0.00834 1.89997 A13 1.92932 -0.00147 -0.00146 -0.00651 -0.00799 1.92133 A14 1.92946 -0.00149 -0.00147 -0.00656 -0.00806 1.92140 A15 1.89174 0.00155 0.00148 0.00689 0.00834 1.90008 A16 1.92935 -0.00147 -0.00146 -0.00647 -0.00795 1.92140 A17 1.89136 0.00151 0.00150 0.00663 0.00811 1.89948 A18 1.89138 0.00155 0.00150 0.00687 0.00835 1.89973 A19 1.92931 -0.00147 -0.00146 -0.00651 -0.00799 1.92133 A20 1.92935 -0.00147 -0.00146 -0.00647 -0.00795 1.92140 A21 1.89136 0.00151 0.00151 0.00662 0.00810 1.89947 A22 1.92947 -0.00149 -0.00147 -0.00656 -0.00805 1.92141 A23 1.89174 0.00155 0.00148 0.00689 0.00834 1.90008 A24 1.89138 0.00155 0.00150 0.00687 0.00835 1.89973 A25 1.91055 0.00003 0.00001 0.00032 0.00032 1.91088 A26 1.91043 -0.00001 0.00002 -0.00007 -0.00005 1.91038 A27 1.91043 -0.00001 0.00002 -0.00007 -0.00006 1.91037 A28 1.91084 -0.00001 -0.00002 -0.00009 -0.00011 1.91073 A29 1.91084 -0.00001 -0.00002 -0.00009 -0.00011 1.91073 A30 1.91071 0.00002 -0.00001 0.00000 0.00000 1.91071 D1 1.04558 0.00001 -0.00003 0.00210 0.00207 1.04765 D2 -1.04889 0.00001 -0.00002 0.00205 0.00203 -1.04686 D3 3.14006 0.00000 -0.00003 0.00213 0.00210 -3.14103 D4 3.14001 0.00001 -0.00003 0.00205 0.00202 -3.14116 D5 1.04554 0.00001 -0.00002 0.00200 0.00198 1.04752 D6 -1.04871 0.00000 -0.00003 0.00208 0.00205 -1.04666 D7 -1.04874 0.00000 -0.00003 0.00200 0.00197 -1.04678 D8 3.13997 0.00001 -0.00002 0.00195 0.00193 -3.14128 D9 1.04573 0.00000 -0.00004 0.00204 0.00200 1.04773 D10 1.04675 0.00000 0.00001 0.00001 0.00002 1.04676 D11 3.14097 0.00000 0.00002 0.00007 0.00009 3.14106 D12 -1.04748 0.00000 -0.00001 -0.00004 -0.00005 -1.04752 D13 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D14 -1.04774 0.00000 0.00001 0.00006 0.00007 -1.04767 D15 1.04700 0.00000 -0.00001 -0.00005 -0.00006 1.04693 D16 -1.04748 0.00000 -0.00001 -0.00001 -0.00002 -1.04750 D17 1.04674 0.00000 0.00001 0.00005 0.00006 1.04679 D18 3.14148 0.00000 -0.00002 -0.00006 -0.00008 3.14140 D19 -3.14143 0.00001 -0.00003 -0.00115 -0.00119 3.14057 D20 1.04745 -0.00002 -0.00004 -0.00145 -0.00149 1.04597 D21 -1.04737 0.00000 -0.00001 -0.00128 -0.00129 -1.04866 D22 -1.04704 0.00001 -0.00003 -0.00119 -0.00122 -1.04826 D23 -3.14134 -0.00002 -0.00004 -0.00148 -0.00152 3.14032 D24 1.04703 0.00000 -0.00001 -0.00132 -0.00133 1.04570 D25 1.04718 0.00001 -0.00002 -0.00119 -0.00121 1.04597 D26 -1.04712 -0.00002 -0.00003 -0.00149 -0.00151 -1.04863 D27 3.14125 0.00000 0.00001 -0.00132 -0.00131 3.13993 D28 1.04653 -0.00001 0.00004 0.00082 0.00086 1.04739 D29 3.14083 0.00002 0.00004 0.00111 0.00116 -3.14120 D30 -1.04753 0.00000 0.00001 0.00095 0.00096 -1.04657 D31 3.14092 -0.00001 0.00004 0.00079 0.00082 -3.14144 D32 -1.04797 0.00002 0.00004 0.00107 0.00112 -1.04685 D33 1.04685 0.00000 0.00001 0.00091 0.00092 1.04777 D34 -1.04769 -0.00001 0.00002 0.00083 0.00085 -1.04683 D35 1.04661 0.00002 0.00003 0.00112 0.00115 1.04776 D36 3.14143 0.00000 0.00000 0.00095 0.00095 -3.14080 Item Value Threshold Converged? Maximum Force 0.001691 0.000450 NO RMS Force 0.000891 0.000300 NO Maximum Displacement 0.020785 0.001800 NO RMS Displacement 0.008021 0.001200 NO Predicted change in Energy=-1.603935D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.757063 -1.708635 0.044764 2 1 0 -3.109259 -2.224364 0.938676 3 1 0 -3.108605 -0.676400 0.044518 4 1 0 -3.109271 -2.224809 -0.848885 5 6 0 -0.742439 -3.133293 0.044469 6 1 0 -1.111725 -3.637622 -0.849079 7 1 0 0.347938 -3.121000 0.044071 8 1 0 -1.111077 -3.637745 0.938210 9 6 0 -0.742839 -0.996756 1.278487 10 1 0 0.347567 -1.003451 1.269280 11 1 0 -1.111130 0.029612 1.267402 12 1 0 -1.113141 -1.518027 2.161807 13 6 0 -0.742881 -0.996292 -1.188747 14 1 0 -1.111913 0.029813 -1.177704 15 1 0 0.347526 -1.002201 -1.179125 16 1 0 -1.112477 -1.517745 -2.072251 17 7 0 -1.246206 -1.708861 0.044744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090458 0.000000 3 H 1.090455 1.787655 0.000000 4 H 1.090456 1.787561 1.787663 0.000000 5 C 2.467460 2.688419 3.411021 2.687995 0.000000 6 H 2.688323 3.030430 3.681695 2.446677 1.090480 7 H 3.411129 3.681913 4.233646 3.681416 1.090446 8 H 2.688677 2.447525 3.682169 3.030326 1.090477 9 C 2.466970 2.687458 2.687407 3.410839 2.467304 10 H 3.411078 3.680974 3.681322 4.234155 2.687844 11 H 2.688018 3.030014 2.446182 3.681529 3.411080 12 H 2.687133 2.445291 3.028717 3.680808 2.688796 13 C 2.466963 3.410840 2.686991 2.687854 2.467305 14 H 2.687592 3.681001 2.445269 3.029998 3.411079 15 H 3.411074 4.234162 3.680800 3.681478 2.688263 16 H 2.687536 3.681322 3.028712 2.446171 2.688387 17 N 1.510856 2.129747 2.129438 2.129739 1.510890 6 7 8 9 10 6 H 0.000000 7 H 1.787520 0.000000 8 H 1.787289 1.787521 0.000000 9 C 3.411273 2.688120 2.688161 0.000000 10 H 3.681825 2.446458 3.029316 1.090466 0.000000 11 H 4.234158 3.681274 3.682102 1.090501 1.787461 12 H 3.682135 3.031349 2.447529 1.090459 1.787473 13 C 2.688501 2.687770 3.411273 2.467234 2.689056 14 H 3.682129 3.681239 4.234156 2.687552 3.030750 15 H 3.030476 2.446532 3.681946 2.688640 2.448406 16 H 2.447453 3.030191 3.682021 3.411086 3.682670 17 N 2.130052 2.129656 2.130055 1.510825 2.130072 11 12 13 14 15 11 H 0.000000 12 H 1.787499 0.000000 13 C 2.687145 3.411086 0.000000 14 H 2.445105 3.680780 1.090504 0.000000 15 H 3.029490 3.682588 1.090466 1.787461 0.000000 16 H 3.680706 4.234058 1.090456 1.787499 1.787476 17 N 2.129654 2.129807 1.510824 2.129649 2.130072 16 17 16 H 0.000000 17 N 2.129807 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): 4.6109545 4.6104296 4.6097081 Standard basis: 6-31G(d,p) (6D, 7F) 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 212.9435505963 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 6.03D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000194 0.000063 0.000206 Rot= 1.000000 -0.000034 -0.000003 -0.000027 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=43473599. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -214.181267498 A.U. after 10 cycles NFock= 10 Conv=0.19D-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 0.000662930 0.000013559 0.000001478 2 1 0.000030524 0.000098956 -0.000192986 3 1 0.000020683 -0.000220651 0.000002524 4 1 0.000028751 0.000105323 0.000188705 5 6 -0.000225101 0.000651849 0.000000494 6 1 0.000097682 0.000051185 0.000191341 7 1 -0.000211293 -0.000062173 0.000001974 8 1 0.000093955 0.000049370 -0.000189975 9 6 -0.000238111 -0.000312150 -0.000552119 10 1 -0.000214144 0.000034921 0.000045533 11 1 0.000091927 -0.000190009 0.000053019 12 1 0.000101573 0.000135485 -0.000145012 13 6 -0.000238087 -0.000312826 0.000551997 14 1 0.000096109 -0.000191426 -0.000052144 15 1 -0.000213978 0.000031252 -0.000047880 16 1 0.000098239 0.000136228 0.000142865 17 7 0.000018341 -0.000018894 0.000000186 ------------------------------------------------------------------- Cartesian Forces: Max 0.000662930 RMS 0.000217648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000742887 RMS 0.000184071 Search for a local minimum. Step number 3 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.57D-04 DEPred=-1.60D-04 R= 9.82D-01 TightC=F SS= 1.41D+00 RLast= 4.15D-02 DXNew= 8.4853D-01 1.2438D-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 0.34475 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=-5.02063938D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.98992 0.01008 Iteration 1 RMS(Cart)= 0.00101162 RMS(Int)= 0.00000049 Iteration 2 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06067 -0.00022 -0.00001 -0.00050 -0.00051 2.06015 R2 2.06066 -0.00021 -0.00001 -0.00049 -0.00051 2.06016 R3 2.06066 -0.00021 -0.00001 -0.00050 -0.00051 2.06015 R4 2.85510 -0.00074 -0.00004 -0.00244 -0.00248 2.85263 R5 2.06071 -0.00021 -0.00001 -0.00049 -0.00050 2.06020 R6 2.06064 -0.00021 -0.00001 -0.00050 -0.00051 2.06014 R7 2.06070 -0.00021 -0.00001 -0.00048 -0.00050 2.06021 R8 2.85517 -0.00073 -0.00004 -0.00242 -0.00246 2.85271 R9 2.06068 -0.00021 -0.00001 -0.00049 -0.00051 2.06018 R10 2.06075 -0.00021 -0.00001 -0.00049 -0.00050 2.06025 R11 2.06067 -0.00022 -0.00001 -0.00050 -0.00051 2.06015 R12 2.85505 -0.00073 -0.00004 -0.00241 -0.00245 2.85260 R13 2.06075 -0.00021 -0.00001 -0.00049 -0.00051 2.06025 R14 2.06068 -0.00021 -0.00001 -0.00049 -0.00050 2.06018 R15 2.06066 -0.00021 -0.00001 -0.00050 -0.00051 2.06016 R16 2.85504 -0.00073 -0.00004 -0.00241 -0.00244 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 0.00064 0.00056 1.90016 A7 1.92148 -0.00006 0.00008 -0.00070 -0.00062 1.92086 A8 1.92107 -0.00006 0.00008 -0.00078 -0.00070 1.92037 A9 1.89996 0.00006 -0.00008 0.00071 0.00063 1.90059 A10 1.92148 -0.00006 0.00008 -0.00071 -0.00063 1.92086 A11 1.89946 0.00007 -0.00008 0.00082 0.00074 1.90020 A12 1.89997 0.00005 -0.00008 0.00070 0.00062 1.90059 A13 1.92133 -0.00006 0.00008 -0.00072 -0.00063 1.92070 A14 1.92140 -0.00005 0.00008 -0.00071 -0.00063 1.92078 A15 1.90008 0.00006 -0.00008 0.00072 0.00064 1.90072 A16 1.92140 -0.00006 0.00008 -0.00070 -0.00062 1.92078 A17 1.89948 0.00006 -0.00008 0.00075 0.00067 1.90014 A18 1.89973 0.00005 -0.00008 0.00071 0.00063 1.90035 A19 1.92133 -0.00006 0.00008 -0.00071 -0.00063 1.92069 A20 1.92140 -0.00006 0.00008 -0.00071 -0.00063 1.92077 A21 1.89947 0.00006 -0.00008 0.00076 0.00068 1.90015 A22 1.92141 -0.00005 0.00008 -0.00072 -0.00064 1.92078 A23 1.90008 0.00006 -0.00008 0.00072 0.00064 1.90072 A24 1.89973 0.00005 -0.00008 0.00071 0.00062 1.90035 A25 1.91088 -0.00001 0.00000 -0.00007 -0.00007 1.91081 A26 1.91038 0.00000 0.00000 -0.00007 -0.00007 1.91031 A27 1.91037 0.00000 0.00000 -0.00006 -0.00006 1.91031 A28 1.91073 0.00001 0.00000 0.00008 0.00008 1.91081 A29 1.91073 0.00001 0.00000 0.00008 0.00008 1.91081 A30 1.91071 0.00000 0.00000 0.00003 0.00003 1.91074 D1 1.04765 -0.00001 -0.00002 -0.00090 -0.00092 1.04673 D2 -1.04686 -0.00001 -0.00002 -0.00091 -0.00093 -1.04779 D3 -3.14103 0.00000 -0.00002 -0.00087 -0.00089 3.14126 D4 -3.14116 0.00000 -0.00002 -0.00085 -0.00087 3.14115 D5 1.04752 0.00000 -0.00002 -0.00086 -0.00088 1.04663 D6 -1.04666 0.00000 -0.00002 -0.00083 -0.00085 -1.04750 D7 -1.04678 0.00000 -0.00002 -0.00081 -0.00083 -1.04761 D8 -3.14128 0.00000 -0.00002 -0.00082 -0.00084 3.14106 D9 1.04773 0.00000 -0.00002 -0.00078 -0.00080 1.04692 D10 1.04676 0.00000 0.00000 0.00038 0.00038 1.04714 D11 3.14106 -0.00001 0.00000 0.00030 0.00030 3.14136 D12 -1.04752 0.00000 0.00000 0.00044 0.00044 -1.04708 D13 3.14122 0.00000 0.00000 0.00044 0.00044 -3.14153 D14 -1.04767 0.00000 0.00000 0.00036 0.00036 -1.04731 D15 1.04693 0.00000 0.00000 0.00050 0.00050 1.04744 D16 -1.04750 0.00000 0.00000 0.00049 0.00049 -1.04701 D17 1.04679 0.00000 0.00000 0.00041 0.00041 1.04720 D18 3.14140 0.00001 0.00000 0.00055 0.00055 -3.14123 D19 3.14057 0.00000 0.00001 0.00123 0.00124 -3.14138 D20 1.04597 0.00001 0.00001 0.00130 0.00132 1.04728 D21 -1.04866 0.00000 0.00001 0.00113 0.00115 -1.04751 D22 -1.04826 0.00000 0.00001 0.00123 0.00124 -1.04702 D23 3.14032 0.00001 0.00002 0.00131 0.00132 -3.14154 D24 1.04570 0.00000 0.00001 0.00114 0.00115 1.04685 D25 1.04597 0.00000 0.00001 0.00124 0.00125 1.04722 D26 -1.04863 0.00001 0.00002 0.00132 0.00133 -1.04730 D27 3.13993 0.00000 0.00001 0.00115 0.00116 3.14109 D28 1.04739 0.00000 -0.00001 -0.00027 -0.00028 1.04711 D29 -3.14120 -0.00001 -0.00001 -0.00034 -0.00035 -3.14155 D30 -1.04657 0.00000 -0.00001 -0.00017 -0.00018 -1.04676 D31 -3.14144 0.00000 -0.00001 -0.00026 -0.00027 3.14147 D32 -1.04685 0.00000 -0.00001 -0.00033 -0.00034 -1.04719 D33 1.04777 0.00000 -0.00001 -0.00016 -0.00017 1.04760 D34 -1.04683 0.00000 -0.00001 -0.00029 -0.00029 -1.04713 D35 1.04776 -0.00001 -0.00001 -0.00035 -0.00036 1.04740 D36 -3.14080 0.00000 -0.00001 -0.00019 -0.00020 -3.14100 Item Value Threshold Converged? Maximum Force 0.000743 0.000450 NO RMS Force 0.000184 0.000300 YES Maximum Displacement 0.002607 0.001800 NO RMS Displacement 0.001012 0.001200 YES Predicted change in Energy=-4.705598D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.755683 -1.708495 0.044760 2 1 0 -3.108402 -2.224696 0.937863 3 1 0 -3.107720 -0.676711 0.045306 4 1 0 -3.108428 -2.223763 -0.848871 5 6 0 -0.743033 -3.132145 0.044613 6 1 0 -1.111668 -3.636846 -0.848668 7 1 0 0.347086 -3.120837 0.044667 8 1 0 -1.111756 -3.637037 0.937751 9 6 0 -0.743235 -0.997251 1.277375 10 1 0 0.346912 -1.002551 1.268196 11 1 0 -1.112085 0.028648 1.267424 12 1 0 -1.112151 -1.518566 2.160913 13 6 0 -0.743263 -0.997027 -1.187775 14 1 0 -1.112031 0.028898 -1.177583 15 1 0 0.346884 -1.002413 -1.178674 16 1 0 -1.112280 -1.518124 -2.071401 17 7 0 -1.246139 -1.708858 0.044742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090186 0.000000 3 H 1.090187 1.786873 0.000000 4 H 1.090186 1.786734 1.786875 0.000000 5 C 2.465267 2.686323 3.408945 2.686740 0.000000 6 H 2.686920 3.028664 3.680464 2.446192 1.090213 7 H 3.409089 3.679846 4.231954 3.680181 1.090177 8 H 2.686857 2.445670 3.680198 3.029202 1.090214 9 C 2.464783 2.686244 2.685429 3.408723 2.465254 10 H 3.408995 3.679939 3.679146 4.232341 2.687063 11 H 2.685887 3.028441 2.444108 3.679327 3.409118 12 H 2.686145 2.445300 3.027674 3.679841 2.686748 13 C 2.464785 3.408723 2.685842 2.685841 2.465261 14 H 2.685935 3.679578 2.444609 3.027892 3.409123 15 H 3.408998 4.232341 3.679470 3.679626 2.687026 16 H 2.686104 3.679595 3.028234 2.444813 2.686805 17 N 1.509544 2.128798 2.128570 2.128801 1.509591 6 7 8 9 10 6 H 0.000000 7 H 1.786693 0.000000 8 H 1.786419 1.786695 0.000000 9 C 3.409290 2.686631 2.686936 0.000000 10 H 3.680771 2.446254 3.029426 1.090199 0.000000 11 H 4.232457 3.680159 3.680480 1.090237 1.786629 12 H 3.680311 3.029049 2.446231 1.090187 1.786638 13 C 2.686886 2.686698 3.409296 2.465150 2.687063 14 H 3.680470 3.680183 4.232460 2.686226 3.028901 15 H 3.029276 2.446280 3.680778 2.687110 2.446871 16 H 2.446233 3.029221 3.680324 3.409076 3.680756 17 N 2.129179 2.128861 2.129178 1.509530 2.129207 11 12 13 14 15 11 H 0.000000 12 H 1.786671 0.000000 13 C 2.686270 3.409075 0.000000 14 H 2.445008 3.679701 1.090236 0.000000 15 H 3.029039 3.680766 1.090198 1.786627 0.000000 16 H 3.679709 4.232314 1.090188 1.786669 1.786639 17 N 2.128814 2.128930 1.509531 2.128816 2.129209 16 17 16 H 0.000000 17 N 2.128933 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): 4.6175787 4.6170471 4.6161204 Standard basis: 6-31G(d,p) (6D, 7F) 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0788812910 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 6.02D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000140 -0.000078 -0.000131 Rot= 1.000000 0.000021 0.000001 0.000019 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=43473599. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181272626 A.U. after 6 cycles NFock= 6 Conv=0.74D-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 0.000054901 -0.000002568 -0.000000153 2 1 -0.000000352 0.000008153 -0.000016643 3 1 -0.000000539 -0.000025405 -0.000002340 4 1 0.000000333 0.000003747 0.000019166 5 6 -0.000020454 0.000072453 -0.000001153 6 1 0.000010806 0.000003170 0.000015934 7 1 -0.000014894 -0.000005276 -0.000000626 8 1 0.000012432 0.000003988 -0.000016663 9 6 -0.000021272 -0.000030982 -0.000054902 10 1 -0.000019666 0.000004466 0.000006548 11 1 0.000008294 -0.000017219 0.000003917 12 1 0.000007158 0.000013589 -0.000011336 13 6 -0.000021349 -0.000030209 0.000055603 14 1 0.000006848 -0.000016298 -0.000003930 15 1 -0.000019562 0.000005295 -0.000005768 16 1 0.000008347 0.000013564 0.000012637 17 7 0.000008968 -0.000000468 -0.000000293 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072453 RMS 0.000021001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000074120 RMS 0.000016843 Search for a local minimum. Step number 4 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -5.13D-06 DEPred=-4.71D-06 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 7.74D-03 DXNew= 8.4853D-01 2.3214D-02 Trust test= 1.09D+00 RLast= 7.74D-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 0.14577 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 0.33029 0.36917 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=-4.57061190D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.09793 -0.09671 -0.00122 Iteration 1 RMS(Cart)= 0.00035832 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (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 2.06020 -0.00002 -0.00005 0.00000 -0.00004 2.06016 R6 2.06014 -0.00002 -0.00005 0.00000 -0.00005 2.06009 R7 2.06021 -0.00002 -0.00005 0.00000 -0.00005 2.06016 R8 2.85271 -0.00007 -0.00024 -0.00005 -0.00029 2.85243 R9 2.06018 -0.00002 -0.00005 0.00000 -0.00005 2.06013 R10 2.06025 -0.00002 -0.00005 -0.00001 -0.00005 2.06020 R11 2.06015 -0.00002 -0.00005 0.00000 -0.00005 2.06011 R12 2.85260 -0.00007 -0.00024 -0.00003 -0.00026 2.85233 R13 2.06025 -0.00002 -0.00005 0.00000 -0.00005 2.06020 R14 2.06018 -0.00002 -0.00005 0.00000 -0.00005 2.06013 R15 2.06016 -0.00002 -0.00005 0.00000 -0.00005 2.06010 R16 2.85260 -0.00007 -0.00023 -0.00003 -0.00027 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 0.00007 0.00001 0.00008 1.90024 A7 1.92086 -0.00001 -0.00007 0.00000 -0.00007 1.92078 A8 1.92037 -0.00001 -0.00008 0.00000 -0.00008 1.92029 A9 1.90059 0.00001 0.00007 -0.00001 0.00007 1.90066 A10 1.92086 -0.00001 -0.00007 0.00000 -0.00007 1.92079 A11 1.90020 0.00001 0.00008 0.00001 0.00009 1.90029 A12 1.90059 0.00001 0.00007 0.00000 0.00007 1.90066 A13 1.92070 -0.00001 -0.00007 0.00000 -0.00007 1.92062 A14 1.92078 -0.00001 -0.00007 0.00000 -0.00007 1.92070 A15 1.90072 0.00001 0.00007 0.00001 0.00008 1.90080 A16 1.92078 -0.00001 -0.00007 0.00000 -0.00007 1.92071 A17 1.90014 0.00001 0.00008 -0.00001 0.00007 1.90021 A18 1.90035 0.00001 0.00007 0.00000 0.00007 1.90042 A19 1.92069 -0.00001 -0.00007 0.00000 -0.00007 1.92062 A20 1.92077 -0.00001 -0.00007 0.00000 -0.00007 1.92071 A21 1.90015 0.00000 0.00008 -0.00002 0.00006 1.90021 A22 1.92078 -0.00001 -0.00007 0.00000 -0.00007 1.92071 A23 1.90072 0.00001 0.00007 0.00001 0.00008 1.90080 A24 1.90035 0.00001 0.00007 0.00000 0.00007 1.90043 A25 1.91081 0.00000 -0.00001 -0.00001 -0.00002 1.91079 A26 1.91031 0.00000 -0.00001 0.00003 0.00003 1.91034 A27 1.91031 0.00000 -0.00001 0.00003 0.00002 1.91033 A28 1.91081 0.00000 0.00001 -0.00001 -0.00001 1.91080 A29 1.91081 0.00000 0.00001 -0.00002 -0.00001 1.91080 A30 1.91074 0.00000 0.00000 -0.00002 -0.00001 1.91073 D1 1.04673 0.00000 -0.00009 0.00085 0.00076 1.04750 D2 -1.04779 0.00000 -0.00009 0.00085 0.00076 -1.04702 D3 3.14126 0.00000 -0.00009 0.00084 0.00075 -3.14117 D4 3.14115 0.00000 -0.00008 0.00085 0.00077 -3.14126 D5 1.04663 0.00000 -0.00008 0.00086 0.00077 1.04741 D6 -1.04750 0.00000 -0.00008 0.00084 0.00076 -1.04674 D7 -1.04761 0.00000 -0.00008 0.00086 0.00078 -1.04683 D8 3.14106 0.00000 -0.00008 0.00086 0.00078 -3.14135 D9 1.04692 0.00000 -0.00008 0.00084 0.00077 1.04769 D10 1.04714 0.00000 0.00004 -0.00023 -0.00019 1.04695 D11 3.14136 0.00000 0.00003 -0.00021 -0.00018 3.14118 D12 -1.04708 0.00000 0.00004 -0.00025 -0.00020 -1.04728 D13 -3.14153 0.00000 0.00004 -0.00023 -0.00019 3.14147 D14 -1.04731 0.00000 0.00004 -0.00021 -0.00017 -1.04748 D15 1.04744 0.00000 0.00005 -0.00025 -0.00020 1.04724 D16 -1.04701 0.00000 0.00005 -0.00023 -0.00018 -1.04720 D17 1.04720 0.00000 0.00004 -0.00020 -0.00016 1.04704 D18 -3.14123 0.00000 0.00005 -0.00024 -0.00019 -3.14143 D19 -3.14138 0.00000 0.00012 -0.00067 -0.00055 3.14126 D20 1.04728 0.00000 0.00013 -0.00067 -0.00054 1.04674 D21 -1.04751 0.00000 0.00011 -0.00063 -0.00051 -1.04802 D22 -1.04702 0.00000 0.00012 -0.00067 -0.00055 -1.04757 D23 -3.14154 0.00000 0.00013 -0.00067 -0.00054 3.14110 D24 1.04685 0.00000 0.00011 -0.00063 -0.00052 1.04634 D25 1.04722 0.00000 0.00012 -0.00067 -0.00055 1.04667 D26 -1.04730 0.00000 0.00013 -0.00067 -0.00055 -1.04784 D27 3.14109 0.00000 0.00011 -0.00063 -0.00052 3.14058 D28 1.04711 0.00000 -0.00003 0.00027 0.00025 1.04736 D29 -3.14155 0.00000 -0.00003 0.00027 0.00023 -3.14131 D30 -1.04676 0.00000 -0.00002 0.00023 0.00021 -1.04655 D31 3.14147 0.00000 -0.00003 0.00027 0.00024 -3.14147 D32 -1.04719 0.00000 -0.00003 0.00026 0.00023 -1.04696 D33 1.04760 0.00000 -0.00002 0.00022 0.00021 1.04781 D34 -1.04713 0.00000 -0.00003 0.00028 0.00025 -1.04688 D35 1.04740 0.00000 -0.00003 0.00027 0.00023 1.04763 D36 -3.14100 0.00000 -0.00002 0.00023 0.00021 -3.14079 Item Value Threshold Converged? Maximum Force 0.000074 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.001369 0.001800 YES RMS Displacement 0.000358 0.001200 YES Predicted change in Energy=-5.535155D-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) 1.5096 -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) 1.5095 -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) 110.057 -DE/DX = 0.0 ! ! A8 A(6,5,8) 110.029 -DE/DX = 0.0 ! ! A9 A(6,5,17) 108.896 -DE/DX = 0.0 ! ! A10 A(7,5,8) 110.0571 -DE/DX = 0.0 ! ! A11 A(7,5,17) 108.8733 -DE/DX = 0.0 ! ! A12 A(8,5,17) 108.8959 -DE/DX = 0.0 ! ! A13 A(10,9,11) 110.0477 -DE/DX = 0.0 ! ! A14 A(10,9,12) 110.0523 -DE/DX = 0.0 ! ! A15 A(10,9,17) 108.9032 -DE/DX = 0.0 ! ! A16 A(11,9,12) 110.0524 -DE/DX = 0.0 ! ! A17 A(11,9,17) 108.8702 -DE/DX = 0.0 ! ! A18 A(12,9,17) 108.8822 -DE/DX = 0.0 ! ! A19 A(14,13,15) 110.0476 -DE/DX = 0.0 ! ! A20 A(14,13,16) 110.0522 -DE/DX = 0.0 ! ! A21 A(14,13,17) 108.8703 -DE/DX = 0.0 ! ! A22 A(15,13,16) 110.0523 -DE/DX = 0.0 ! ! A23 A(15,13,17) 108.9033 -DE/DX = 0.0 ! ! A24 A(16,13,17) 108.8823 -DE/DX = 0.0 ! ! A25 A(1,17,5) 109.4813 -DE/DX = 0.0 ! ! A26 A(1,17,9) 109.4527 -DE/DX = 0.0 ! ! A27 A(1,17,13) 109.4528 -DE/DX = 0.0 ! ! A28 A(5,17,9) 109.4812 -DE/DX = 0.0 ! ! A29 A(5,17,13) 109.4816 -DE/DX = 0.0 ! ! A30 A(9,17,13) 109.4776 -DE/DX = 0.0 ! ! D1 D(2,1,17,5) 59.9734 -DE/DX = 0.0 ! ! D2 D(2,1,17,9) -60.0337 -DE/DX = 0.0 ! ! D3 D(2,1,17,13) -180.0189 -DE/DX = 0.0 ! ! D4 D(3,1,17,5) -180.0251 -DE/DX = 0.0 ! ! D5 D(3,1,17,9) 59.9677 -DE/DX = 0.0 ! ! D6 D(3,1,17,13) -60.0175 -DE/DX = 0.0 ! ! D7 D(4,1,17,5) -60.0234 -DE/DX = 0.0 ! ! D8 D(4,1,17,9) -180.0305 -DE/DX = 0.0 ! ! D9 D(4,1,17,13) 59.9843 -DE/DX = 0.0 ! ! D10 D(6,5,17,1) 59.9969 -DE/DX = 0.0 ! ! D11 D(6,5,17,9) 179.9866 -DE/DX = 0.0 ! ! D12 D(6,5,17,13) -59.9931 -DE/DX = 0.0 ! ! D13 D(7,5,17,1) 180.0037 -DE/DX = 0.0 ! ! D14 D(7,5,17,9) -60.0066 -DE/DX = 0.0 ! ! D15 D(7,5,17,13) 60.0137 -DE/DX = 0.0 ! ! D16 D(8,5,17,1) -59.9895 -DE/DX = 0.0 ! ! D17 D(8,5,17,9) 60.0002 -DE/DX = 0.0 ! ! D18 D(8,5,17,13) -179.9795 -DE/DX = 0.0 ! ! D19 D(10,9,17,1) 180.0122 -DE/DX = 0.0 ! ! D20 D(10,9,17,5) 60.005 -DE/DX = 0.0 ! ! D21 D(10,9,17,13) -60.0178 -DE/DX = 0.0 ! ! D22 D(11,9,17,1) -59.9898 -DE/DX = 0.0 ! ! D23 D(11,9,17,5) 180.003 -DE/DX = 0.0 ! ! D24 D(11,9,17,13) 59.9802 -DE/DX = 0.0 ! ! D25 D(12,9,17,1) 60.0014 -DE/DX = 0.0 ! ! D26 D(12,9,17,5) -60.0058 -DE/DX = 0.0 ! ! D27 D(12,9,17,13) 179.9715 -DE/DX = 0.0 ! ! D28 D(14,13,17,1) 59.9952 -DE/DX = 0.0 ! ! D29 D(14,13,17,5) -179.9973 -DE/DX = 0.0 ! ! D30 D(14,13,17,9) -59.9748 -DE/DX = 0.0 ! ! D31 D(15,13,17,1) -180.0068 -DE/DX = 0.0 ! ! D32 D(15,13,17,5) -59.9993 -DE/DX = 0.0 ! ! D33 D(15,13,17,9) 60.0232 -DE/DX = 0.0 ! ! D34 D(16,13,17,1) -59.9959 -DE/DX = 0.0 ! ! D35 D(16,13,17,5) 60.0115 -DE/DX = 0.0 ! ! D36 D(16,13,17,9) -179.9659 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.755683 -1.708495 0.044760 2 1 0 -3.108402 -2.224696 0.937863 3 1 0 -3.107720 -0.676711 0.045306 4 1 0 -3.108428 -2.223763 -0.848871 5 6 0 -0.743033 -3.132145 0.044613 6 1 0 -1.111668 -3.636846 -0.848668 7 1 0 0.347086 -3.120837 0.044667 8 1 0 -1.111756 -3.637037 0.937751 9 6 0 -0.743235 -0.997251 1.277375 10 1 0 0.346912 -1.002551 1.268196 11 1 0 -1.112085 0.028648 1.267424 12 1 0 -1.112151 -1.518566 2.160913 13 6 0 -0.743263 -0.997027 -1.187775 14 1 0 -1.112031 0.028898 -1.177583 15 1 0 0.346884 -1.002413 -1.178674 16 1 0 -1.112280 -1.518124 -2.071401 17 7 0 -1.246139 -1.708858 0.044742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090186 0.000000 3 H 1.090187 1.786873 0.000000 4 H 1.090186 1.786734 1.786875 0.000000 5 C 2.465267 2.686323 3.408945 2.686740 0.000000 6 H 2.686920 3.028664 3.680464 2.446192 1.090213 7 H 3.409089 3.679846 4.231954 3.680181 1.090177 8 H 2.686857 2.445670 3.680198 3.029202 1.090214 9 C 2.464783 2.686244 2.685429 3.408723 2.465254 10 H 3.408995 3.679939 3.679146 4.232341 2.687063 11 H 2.685887 3.028441 2.444108 3.679327 3.409118 12 H 2.686145 2.445300 3.027674 3.679841 2.686748 13 C 2.464785 3.408723 2.685842 2.685841 2.465261 14 H 2.685935 3.679578 2.444609 3.027892 3.409123 15 H 3.408998 4.232341 3.679470 3.679626 2.687026 16 H 2.686104 3.679595 3.028234 2.444813 2.686805 17 N 1.509544 2.128798 2.128570 2.128801 1.509591 6 7 8 9 10 6 H 0.000000 7 H 1.786693 0.000000 8 H 1.786419 1.786695 0.000000 9 C 3.409290 2.686631 2.686936 0.000000 10 H 3.680771 2.446254 3.029426 1.090199 0.000000 11 H 4.232457 3.680159 3.680480 1.090237 1.786629 12 H 3.680311 3.029049 2.446231 1.090187 1.786638 13 C 2.686886 2.686698 3.409296 2.465150 2.687063 14 H 3.680470 3.680183 4.232460 2.686226 3.028901 15 H 3.029276 2.446280 3.680778 2.687110 2.446871 16 H 2.446233 3.029221 3.680324 3.409076 3.680756 17 N 2.129179 2.128861 2.129178 1.509530 2.129207 11 12 13 14 15 11 H 0.000000 12 H 1.786671 0.000000 13 C 2.686270 3.409075 0.000000 14 H 2.445008 3.679701 1.090236 0.000000 15 H 3.029039 3.680766 1.090198 1.786627 0.000000 16 H 3.679709 4.232314 1.090188 1.786669 1.786639 17 N 2.128814 2.128930 1.509531 2.128816 2.129209 16 17 16 H 0.000000 17 N 2.128933 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): 4.6175787 4.6170471 4.6161204 ********************************************************************** 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 -0.045865 -0.002985 2 H 0.390123 0.499905 -0.023020 -0.023030 -0.002986 -0.000389 3 H 0.390125 -0.023020 0.499947 -0.023020 0.003862 0.000010 4 H 0.390123 -0.023030 -0.023020 0.499904 -0.002984 0.003153 5 C -0.045865 -0.002986 0.003862 -0.002984 4.928721 0.390106 6 H -0.002985 -0.000389 0.000010 0.003153 0.390106 0.499868 7 H 0.003860 0.000011 -0.000193 0.000010 0.390117 -0.023024 8 H -0.002990 0.003156 0.000011 -0.000389 0.390106 -0.023052 9 C -0.045936 -0.002989 -0.002996 0.003864 -0.045875 0.003858 10 H 0.003861 0.000010 0.000011 -0.000192 -0.002985 0.000010 11 H -0.003000 -0.000389 0.003166 0.000011 0.003861 -0.000192 12 H -0.002991 0.003158 -0.000390 0.000011 -0.002984 0.000010 13 C -0.045935 0.003864 -0.002994 -0.002991 -0.045874 -0.002988 14 H -0.002996 0.000011 0.003163 -0.000390 0.003861 0.000011 15 H 0.003861 -0.000192 0.000010 0.000011 -0.002985 -0.000388 16 H -0.002995 0.000011 -0.000390 0.003161 -0.002985 0.003153 17 N 0.240595 -0.028861 -0.028877 -0.028861 0.240664 -0.028829 7 8 9 10 11 12 1 C 0.003860 -0.002990 -0.045936 0.003861 -0.003000 -0.002991 2 H 0.000011 0.003156 -0.002989 0.000010 -0.000389 0.003158 3 H -0.000193 0.000011 -0.002996 0.000011 0.003166 -0.000390 4 H 0.000010 -0.000389 0.003864 -0.000192 0.000011 0.000011 5 C 0.390117 0.390106 -0.045875 -0.002985 0.003861 -0.002984 6 H -0.023024 -0.023052 0.003858 0.000010 -0.000192 0.000010 7 H 0.499873 -0.023024 -0.002985 0.003154 0.000010 -0.000389 8 H -0.023024 0.499868 -0.002988 -0.000388 0.000011 0.003153 9 C -0.002985 -0.002988 4.928690 0.390110 0.390110 0.390118 10 H 0.003154 -0.000388 0.390110 0.499860 -0.023034 -0.023034 11 H 0.000010 0.000011 0.390110 -0.023034 0.499965 -0.023034 12 H -0.000389 0.003153 0.390118 -0.023034 -0.023034 0.499912 13 C -0.002984 0.003858 -0.045906 -0.002982 -0.002992 0.003861 14 H 0.000010 -0.000192 -0.002992 -0.000389 0.003161 0.000011 15 H 0.003154 0.000010 -0.002981 0.003149 -0.000389 0.000010 16 H -0.000389 0.000010 0.003860 0.000010 0.000011 -0.000192 17 N -0.028854 -0.028828 0.240665 -0.028827 -0.028852 -0.028847 13 14 15 16 17 1 C -0.045935 -0.002996 0.003861 -0.002995 0.240595 2 H 0.003864 0.000011 -0.000192 0.000011 -0.028861 3 H -0.002994 0.003163 0.000010 -0.000390 -0.028877 4 H -0.002991 -0.000390 0.000011 0.003161 -0.028861 5 C -0.045874 0.003861 -0.002985 -0.002985 0.240664 6 H -0.002988 0.000011 -0.000388 0.003153 -0.028829 7 H -0.002984 0.000010 0.003154 -0.000389 -0.028854 8 H 0.003858 -0.000192 0.000010 0.000010 -0.028828 9 C -0.045906 -0.002992 -0.002981 0.003860 0.240665 10 H -0.002982 -0.000389 0.003149 0.000010 -0.028827 11 H -0.002992 0.003161 -0.000389 0.000011 -0.028852 12 H 0.003861 0.000011 0.000010 -0.000192 -0.028847 13 C 4.928689 0.390110 0.390110 0.390117 0.240665 14 H 0.390110 0.499964 -0.023035 -0.023034 -0.028853 15 H 0.390110 -0.023035 0.499860 -0.023033 -0.028827 16 H 0.390117 -0.023034 -0.023033 0.499912 -0.028845 17 N 0.240665 -0.028853 -0.028827 -0.028845 6.780517 Mulliken charges: 1 1 C -0.195518 2 H 0.181611 3 H 0.181574 4 H 0.181612 5 C -0.195773 6 H 0.181671 7 H 0.181643 8 H 0.181669 9 C -0.195627 10 H 0.181656 11 H 0.181579 12 H 0.181620 13 C -0.195627 14 H 0.181581 15 H 0.181656 16 H 0.181618 17 N -0.396944 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.349279 5 C 0.349209 9 C 0.349228 13 C 0.349228 17 N -0.396944 Electronic spatial extent (au): = 1118.3339 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.9858 Y= -8.2077 Z= 0.2149 Tot= 10.1609 Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.3815 YY= -11.8099 ZZ= -25.8285 XY= 10.2288 XZ= -0.2678 YZ= -0.3673 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2918 YY= 6.8634 ZZ= -7.1552 XY= 10.2288 XZ= -0.2678 YZ= -0.3673 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 86.1950 YYY= 107.6581 ZZZ= -3.4688 XYY= 15.2861 XXY= 31.4080 XXZ= -0.8224 XZZ= 32.7575 YZZ= 44.9371 YYZ= -0.5274 XYZ= 0.4577 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -391.9607 YYYY= -577.6517 ZZZZ= -171.8624 XXXY= -147.2598 XXXZ= 3.8564 YYYX= -141.5779 YYYZ= 4.8123 ZZZX= 4.4030 ZZZY= 6.0352 XXYY= -155.5784 XXZZ= -101.9438 YYZZ= -135.4013 XXYZ= 1.4053 YYXZ= 0.6791 ZZXY= -52.4546 N-N= 2.130788812910D+02 E-N=-9.116181406430D+02 KE= 2.120109058094D+02 1\1\GINC-CX1-29-10-2\FOpt\RB3LYP\6-31G(d,p)\C4H12N1(1+)\SCAN-USER-1\14 -Oct-2013\0\\# opt b3lyp/6-31g(d,p) geom=connectivity nosymm\\[N(CH3)4 ]+ optimisation\\1,1\C,-2.7556833221,-1.7084952858,0.0447601459\H,-3.1 084024245,-2.2246963167,0.9378627859\H,-3.1077200637,-0.6767111004,0.0 453058822\H,-3.1084283856,-2.2237627399,-0.8488710853\C,-0.7430326943, -3.1321454532,0.0446128794\H,-1.1116676034,-3.6368458311,-0.8486679551 \H,0.3470855886,-3.1208374735,0.0446670708\H,-1.1117559871,-3.63703712 19,0.937750663\C,-0.743235349,-0.997250746,1.2773746109\H,0.3469116984 ,-1.0025514016,1.2681964653\H,-1.11208504,0.0286480574,1.2674244678\H, -1.1121505396,-1.518565729,2.1609126754\C,-0.7432634162,-0.9970271663, -1.1877751091\H,-1.1120313724,0.0288976172,-1.1775831855\H,0.346883783 8,-1.0024130347,-1.1786743247\H,-1.1122801823,-1.5181240763,-2.0714008 432\N,-1.2461389406,-1.7088577086,0.0447416764\\Version=ES64L-G09RevD. 01\HF=-214.1812726\RMSD=7.359e-09\RMSF=2.100e-05\Dipole=0.0001178,-0.0 001397,-0.0000013\Quadrupole=0.2169325,5.1027831,-5.3197157,7.6048943, -0.1991194,-0.2730463\PG=C01 [X(C4H12N1)]\\@ The cat could very well be man's best friend but would never stoop to admitting it. -- Doug Larson Job cpu time: 0 days 0 hours 3 minutes 24.3 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 14 12:56:07 2013.