Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/102188/Gau-30976.inp" -scrdir="/home/scan-user-1/run/102188/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 30977. 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 17-Nov-2014 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.8292889.cx1b/rwf ---------------------------------------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine scf=c onver=9 ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,6=9,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------- N(CH3)4+ Optimisation --------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 N -2.23356 -0.10204 0. C -1.74355 0.59092 1.20025 H -2.10021 1.59973 1.20025 H -2.10022 0.08652 2.0739 H -0.67355 0.5909 1.20025 C -1.74575 0.59247 -1.20025 H -2.10204 0.0878 -2.0739 H -2.10438 1.60058 -1.1995 H -0.67575 0.59455 -1.20099 C -1.74138 -1.4872 -0.00134 H -2.0962 -1.99263 0.87246 H -2.09831 -1.99169 -0.87484 H -0.67139 -1.48552 -0.00264 C -3.70356 -0.10435 0.00134 H -4.06181 0.90389 0.00256 H -4.06023 -0.60854 -0.87243 H -4.05863 -0.61008 0.87488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.47 estimate D2E/DX2 ! ! R2 R(1,6) 1.47 estimate D2E/DX2 ! ! R3 R(1,10) 1.47 estimate D2E/DX2 ! ! R4 R(1,14) 1.47 estimate D2E/DX2 ! ! R5 R(2,3) 1.07 estimate D2E/DX2 ! ! R6 R(2,4) 1.07 estimate D2E/DX2 ! ! R7 R(2,5) 1.07 estimate D2E/DX2 ! ! R8 R(6,7) 1.07 estimate D2E/DX2 ! ! R9 R(6,8) 1.07 estimate D2E/DX2 ! ! R10 R(6,9) 1.07 estimate D2E/DX2 ! ! R11 R(10,11) 1.07 estimate D2E/DX2 ! ! R12 R(10,12) 1.07 estimate D2E/DX2 ! ! R13 R(10,13) 1.07 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! R16 R(14,17) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,6) 109.4713 estimate D2E/DX2 ! ! A2 A(2,1,10) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,14) 109.4712 estimate D2E/DX2 ! ! A4 A(6,1,10) 109.4712 estimate D2E/DX2 ! ! A5 A(6,1,14) 109.4712 estimate D2E/DX2 ! ! A6 A(10,1,14) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,4) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,5) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,4) 109.4713 estimate D2E/DX2 ! ! A11 A(3,2,5) 109.4712 estimate D2E/DX2 ! ! A12 A(4,2,5) 109.4712 estimate D2E/DX2 ! ! A13 A(1,6,7) 109.4712 estimate D2E/DX2 ! ! A14 A(1,6,8) 109.4712 estimate D2E/DX2 ! ! A15 A(1,6,9) 109.4712 estimate D2E/DX2 ! ! A16 A(7,6,8) 109.4713 estimate D2E/DX2 ! ! A17 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A18 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A19 A(1,10,11) 109.4712 estimate D2E/DX2 ! ! A20 A(1,10,12) 109.4712 estimate D2E/DX2 ! ! A21 A(1,10,13) 109.4712 estimate D2E/DX2 ! ! A22 A(11,10,12) 109.4713 estimate D2E/DX2 ! ! A23 A(11,10,13) 109.4712 estimate D2E/DX2 ! ! A24 A(12,10,13) 109.4712 estimate D2E/DX2 ! ! A25 A(1,14,15) 109.4712 estimate D2E/DX2 ! ! A26 A(1,14,16) 109.4712 estimate D2E/DX2 ! ! A27 A(1,14,17) 109.4712 estimate D2E/DX2 ! ! A28 A(15,14,16) 109.4713 estimate D2E/DX2 ! ! A29 A(15,14,17) 109.4712 estimate D2E/DX2 ! ! A30 A(16,14,17) 109.4712 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 59.8889 estimate D2E/DX2 ! ! D2 D(6,1,2,4) 179.8889 estimate D2E/DX2 ! ! D3 D(6,1,2,5) -60.1111 estimate D2E/DX2 ! ! D4 D(10,1,2,3) 179.8889 estimate D2E/DX2 ! ! D5 D(10,1,2,4) -60.1111 estimate D2E/DX2 ! ! D6 D(10,1,2,5) 59.8889 estimate D2E/DX2 ! ! D7 D(14,1,2,3) -60.1111 estimate D2E/DX2 ! ! D8 D(14,1,2,4) 59.8889 estimate D2E/DX2 ! ! D9 D(14,1,2,5) 179.8889 estimate D2E/DX2 ! ! D10 D(2,1,6,7) 179.9736 estimate D2E/DX2 ! ! D11 D(2,1,6,8) -60.0264 estimate D2E/DX2 ! ! D12 D(2,1,6,9) 59.9736 estimate D2E/DX2 ! ! D13 D(10,1,6,7) 59.9736 estimate D2E/DX2 ! ! D14 D(10,1,6,8) 179.9736 estimate D2E/DX2 ! ! D15 D(10,1,6,9) -60.0264 estimate D2E/DX2 ! ! D16 D(14,1,6,7) -60.0264 estimate D2E/DX2 ! ! D17 D(14,1,6,8) 59.9736 estimate D2E/DX2 ! ! D18 D(14,1,6,9) 179.9736 estimate D2E/DX2 ! ! D19 D(2,1,10,11) 59.9822 estimate D2E/DX2 ! ! D20 D(2,1,10,12) 179.9822 estimate D2E/DX2 ! ! D21 D(2,1,10,13) -60.0178 estimate D2E/DX2 ! ! D22 D(6,1,10,11) 179.9822 estimate D2E/DX2 ! ! D23 D(6,1,10,12) -60.0178 estimate D2E/DX2 ! ! D24 D(6,1,10,13) 59.9822 estimate D2E/DX2 ! ! D25 D(14,1,10,11) -60.0178 estimate D2E/DX2 ! ! D26 D(14,1,10,12) 59.9822 estimate D2E/DX2 ! ! D27 D(14,1,10,13) 179.9822 estimate D2E/DX2 ! ! D28 D(2,1,14,15) 59.9866 estimate D2E/DX2 ! ! D29 D(2,1,14,16) 179.9866 estimate D2E/DX2 ! ! D30 D(2,1,14,17) -60.0134 estimate D2E/DX2 ! ! D31 D(6,1,14,15) -60.0134 estimate D2E/DX2 ! ! D32 D(6,1,14,16) 59.9866 estimate D2E/DX2 ! ! D33 D(6,1,14,17) 179.9866 estimate D2E/DX2 ! ! D34 D(10,1,14,15) 179.9866 estimate D2E/DX2 ! ! D35 D(10,1,14,16) -60.0134 estimate D2E/DX2 ! ! D36 D(10,1,14,17) 59.9866 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 92 maximum allowed number of steps= 102. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -2.233560 -0.102041 0.000000 2 6 0 -1.743552 0.590917 1.200250 3 1 0 -2.100206 1.599727 1.200250 4 1 0 -2.100224 0.086518 2.073901 5 1 0 -0.673552 0.590905 1.200250 6 6 0 -1.745747 0.592467 -1.200249 7 1 0 -2.102040 0.087801 -2.073900 8 1 0 -2.104377 1.600576 -1.199502 9 1 0 -0.675749 0.594551 -1.200994 10 6 0 -1.741384 -1.487198 -0.001344 11 1 0 -2.096203 -1.992634 0.872462 12 1 0 -2.098312 -1.991687 -0.874839 13 1 0 -0.671386 -1.485517 -0.002635 14 6 0 -3.703558 -0.104350 0.001343 15 1 0 -4.061807 0.903894 0.002558 16 1 0 -4.060231 -0.608544 -0.872426 17 1 0 -4.058632 -0.610081 0.874875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.470000 0.000000 3 H 2.086720 1.070000 0.000000 4 H 2.086720 1.070000 1.747303 0.000000 5 H 2.086720 1.070000 1.747303 1.747303 0.000000 6 C 1.470000 2.400500 2.627282 3.331921 2.629068 7 H 2.086720 3.331922 3.606381 4.147802 3.607458 8 H 2.086720 2.628387 2.399756 3.606599 2.970776 9 H 2.086720 2.627963 2.967394 3.607238 2.401248 10 C 1.470000 2.400500 3.331920 2.629067 2.627281 11 H 2.086720 2.628031 3.607287 2.401322 2.967499 12 H 2.086720 3.331921 4.147802 3.607494 3.606344 13 H 2.086720 2.628317 3.606548 2.970669 2.399680 14 C 1.470000 2.400500 2.629067 2.627281 3.331921 15 H 2.086720 2.628066 2.401361 2.967554 3.607313 16 H 2.086720 3.331921 3.607513 3.606325 4.147802 17 H 2.086720 2.628282 2.970616 2.399641 3.606523 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 H 1.070000 1.747303 1.747303 0.000000 10 C 2.400500 2.627961 3.331921 2.628386 0.000000 11 H 3.331921 3.606840 4.147802 3.606998 1.070000 12 H 2.628317 2.400423 3.606910 2.969628 1.070000 13 H 2.628031 2.968541 3.606927 2.400576 1.070000 14 C 2.400500 2.628386 2.627962 3.331921 2.400500 15 H 2.628282 2.969575 2.400385 3.606885 3.331921 16 H 2.628066 2.400614 2.968595 3.606953 2.628282 17 H 3.331921 3.607017 3.606821 4.147803 2.628067 11 12 13 14 15 11 H 0.000000 12 H 1.747303 0.000000 13 H 1.747303 1.747303 0.000000 14 C 2.628317 2.628031 3.331922 0.000000 15 H 3.606966 3.606872 4.147803 1.070000 0.000000 16 H 2.969469 2.400461 3.606922 1.070000 1.747303 17 H 2.400539 2.968702 3.606917 1.070000 1.747303 16 17 16 H 0.000000 17 H 1.747303 0.000000 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 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 2 6 0 0.835669 -0.089513 1.206045 3 1 0 1.542109 0.714116 1.210924 4 1 0 0.215335 -0.024366 2.075436 5 1 0 1.357839 -1.023443 1.209644 6 6 0 0.852515 -0.086828 -1.194395 7 1 0 0.244190 -0.022135 -2.072265 8 1 0 1.557374 0.718183 -1.188780 9 1 0 1.376519 -1.019733 -1.191529 10 6 0 -0.968771 -1.105585 -0.008035 11 1 0 -1.589107 -1.042562 0.861512 12 1 0 -1.577253 -1.040251 -0.885749 13 1 0 -0.445115 -2.038686 -0.005717 14 6 0 -0.719413 1.281925 -0.003615 15 1 0 -0.014254 2.086670 0.002470 16 1 0 -1.327511 1.347180 -0.881601 17 1 0 -1.340129 1.345027 0.865655 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8474549 4.8474547 4.8474528 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A symmetry. There are 135 symmetry adapted basis functions of A symmetry. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 218.1374627664 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 on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 5.47D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -214.174447250 A.U. after 12 cycles NFock= 12 Conv=0.83D-09 -V/T= 2.0073 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.65022 -10.40823 -10.40823 -10.40823 -10.40821 Alpha occ. eigenvalues -- -1.22489 -0.94123 -0.94123 -0.94123 -0.81563 Alpha occ. eigenvalues -- -0.71396 -0.71396 -0.71396 -0.63075 -0.63075 Alpha occ. eigenvalues -- -0.58698 -0.58698 -0.58698 -0.58397 -0.58397 Alpha occ. eigenvalues -- -0.58397 Alpha virt. eigenvalues -- -0.12784 -0.06100 -0.06100 -0.06100 -0.05372 Alpha virt. eigenvalues -- -0.01825 -0.01825 -0.01825 -0.00772 -0.00772 Alpha virt. eigenvalues -- 0.00508 0.00508 0.00508 0.04653 0.04653 Alpha virt. eigenvalues -- 0.04654 0.29301 0.29301 0.29551 0.29551 Alpha virt. eigenvalues -- 0.29551 0.39334 0.44904 0.44904 0.44904 Alpha virt. eigenvalues -- 0.55884 0.55884 0.55884 0.62451 0.62451 Alpha virt. eigenvalues -- 0.62451 0.68383 0.68383 0.68383 0.71206 Alpha virt. eigenvalues -- 0.73305 0.73305 0.73305 0.73881 0.74025 Alpha virt. eigenvalues -- 0.74025 0.79368 0.79368 0.79368 1.03241 Alpha virt. eigenvalues -- 1.03241 1.30449 1.30450 1.30450 1.31207 Alpha virt. eigenvalues -- 1.31207 1.31207 1.61248 1.64395 1.64395 Alpha virt. eigenvalues -- 1.64948 1.64948 1.64948 1.72187 1.72187 Alpha virt. eigenvalues -- 1.72187 1.83190 1.83190 1.83190 1.84446 Alpha virt. eigenvalues -- 1.91143 1.91143 1.91143 1.92142 1.94382 Alpha virt. eigenvalues -- 1.94382 1.94382 1.96089 1.96089 2.10462 Alpha virt. eigenvalues -- 2.10462 2.10462 2.23796 2.23796 2.23796 Alpha virt. eigenvalues -- 2.44542 2.44542 2.45869 2.45869 2.45869 Alpha virt. eigenvalues -- 2.51566 2.51566 2.51566 2.52000 2.70554 Alpha virt. eigenvalues -- 2.70554 2.70554 2.77412 2.77412 2.82424 Alpha virt. eigenvalues -- 2.82424 2.82424 3.02067 3.08737 3.08737 Alpha virt. eigenvalues -- 3.08737 3.24131 3.24131 3.24131 3.27591 Alpha virt. eigenvalues -- 3.27591 3.27591 3.38648 3.38648 4.02694 Alpha virt. eigenvalues -- 4.34127 4.34674 4.34674 4.34674 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.722917 0.253283 -0.029899 -0.029898 -0.029897 0.253283 2 C 0.253283 4.926745 0.394206 0.394206 0.394205 -0.051612 3 H -0.029899 0.394206 0.498118 -0.023459 -0.023459 -0.003626 4 H -0.029898 0.394206 -0.023459 0.498116 -0.023458 0.004622 5 H -0.029897 0.394205 -0.023459 -0.023458 0.498117 -0.003627 6 C 0.253283 -0.051612 -0.003626 0.004622 -0.003627 4.926742 7 H -0.029898 0.004622 0.000029 -0.000246 0.000026 0.394206 8 H -0.029896 -0.003637 0.003424 0.000027 -0.000493 0.394206 9 H -0.029900 -0.003616 -0.000499 0.000028 0.003414 0.394206 10 C 0.253288 -0.051611 0.004622 -0.003626 -0.003627 -0.051612 11 H -0.029900 -0.003615 0.000028 0.003414 -0.000499 0.004622 12 H -0.029897 0.004622 -0.000246 0.000026 0.000029 -0.003630 13 H -0.029896 -0.003637 0.000027 -0.000493 0.003424 -0.003623 14 C 0.253283 -0.051613 -0.003626 -0.003627 0.004622 -0.051613 15 H -0.029901 -0.003615 0.003413 -0.000499 0.000028 -0.003630 16 H -0.029898 0.004622 0.000026 0.000029 -0.000246 -0.003622 17 H -0.029895 -0.003638 -0.000493 0.003424 0.000027 0.004622 7 8 9 10 11 12 1 N -0.029898 -0.029896 -0.029900 0.253288 -0.029900 -0.029897 2 C 0.004622 -0.003637 -0.003616 -0.051611 -0.003615 0.004622 3 H 0.000029 0.003424 -0.000499 0.004622 0.000028 -0.000246 4 H -0.000246 0.000027 0.000028 -0.003626 0.003414 0.000026 5 H 0.000026 -0.000493 0.003414 -0.003627 -0.000499 0.000029 6 C 0.394206 0.394206 0.394206 -0.051612 0.004622 -0.003630 7 H 0.498117 -0.023458 -0.023459 -0.003623 0.000028 0.003419 8 H -0.023458 0.498118 -0.023459 0.004622 -0.000246 0.000027 9 H -0.023459 -0.023459 0.498119 -0.003629 0.000027 -0.000495 10 C -0.003623 0.004622 -0.003629 4.926757 0.394205 0.394205 11 H 0.000028 -0.000246 0.000027 0.394205 0.498114 -0.023459 12 H 0.003419 0.000027 -0.000495 0.394205 -0.023459 0.498114 13 H -0.000497 0.000028 0.003418 0.394205 -0.023458 -0.023457 14 C -0.003629 -0.003624 0.004622 -0.051613 -0.003629 -0.003623 15 H -0.000495 0.003420 0.000027 0.004622 0.000027 0.000028 16 H 0.003418 -0.000497 0.000027 -0.003630 -0.000495 0.003419 17 H 0.000027 0.000028 -0.000246 -0.003624 0.003419 -0.000497 13 14 15 16 17 1 N -0.029896 0.253283 -0.029901 -0.029898 -0.029895 2 C -0.003637 -0.051613 -0.003615 0.004622 -0.003638 3 H 0.000027 -0.003626 0.003413 0.000026 -0.000493 4 H -0.000493 -0.003627 -0.000499 0.000029 0.003424 5 H 0.003424 0.004622 0.000028 -0.000246 0.000027 6 C -0.003623 -0.051613 -0.003630 -0.003622 0.004622 7 H -0.000497 -0.003629 -0.000495 0.003418 0.000027 8 H 0.000028 -0.003624 0.003420 -0.000497 0.000028 9 H 0.003418 0.004622 0.000027 0.000027 -0.000246 10 C 0.394205 -0.051613 0.004622 -0.003630 -0.003624 11 H -0.023458 -0.003629 0.000027 -0.000495 0.003419 12 H -0.023457 -0.003623 0.000028 0.003419 -0.000497 13 H 0.498111 0.004622 -0.000246 0.000027 0.000028 14 C 0.004622 4.926748 0.394206 0.394206 0.394205 15 H -0.000246 0.394206 0.498116 -0.023460 -0.023458 16 H 0.000027 0.394206 -0.023460 0.498117 -0.023458 17 H 0.000028 0.394205 -0.023458 -0.023458 0.498116 Mulliken charges: 1 1 N -0.377281 2 C -0.199917 3 H 0.181413 4 H 0.181413 5 H 0.181412 6 C -0.199914 7 H 0.181413 8 H 0.181411 9 H 0.181413 10 C -0.199932 11 H 0.181417 12 H 0.181415 13 H 0.181416 14 C -0.199918 15 H 0.181415 16 H 0.181412 17 H 0.181411 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.377281 2 C 0.344321 6 C 0.344322 10 C 0.344317 14 C 0.344320 Electronic spatial extent (au): = 429.7057 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.9621 YY= -25.9620 ZZ= -25.9621 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0330 YYY= 0.3204 ZZZ= 0.0218 XYY= -1.0109 XXY= -0.2125 XXZ= -0.0156 XZZ= 1.0438 YZZ= -0.1080 YYZ= -0.0061 XYZ= -0.0049 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -172.6564 YYYY= -163.9977 ZZZZ= -164.1866 XXXY= 1.8066 XXXZ= -0.1171 YYYX= -0.8885 YYYZ= 0.0070 ZZZX= 0.0575 ZZZY= -0.0321 XXYY= -52.0644 XXZZ= -51.8757 YYZZ= -60.5342 XXYZ= 0.0252 YYXZ= 0.0596 ZZXY= -0.9181 N-N= 2.181374627664D+02 E-N=-9.219252757235D+02 KE= 2.126139586381D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000008490 0.000017575 -0.000003524 2 6 0.003387497 0.004784217 0.008288926 3 1 -0.004965796 0.013829348 -0.000101032 4 1 -0.004948234 -0.007013748 0.011929454 5 1 0.014694620 -0.000054174 -0.000111538 6 6 0.003376873 0.004788883 -0.008288669 7 1 -0.004950787 -0.007011202 -0.011929721 8 1 -0.004983717 0.013821528 0.000117585 9 1 0.014695577 -0.000034965 0.000096142 10 6 0.003392355 -0.009570412 -0.000004792 11 1 -0.004927337 -0.006841307 0.012038741 12 1 -0.004958159 -0.006828510 -0.012031661 13 1 0.014695664 0.000142878 -0.000018203 14 6 -0.010147359 -0.000011501 0.000007343 15 1 -0.004807373 0.013888271 0.000017386 16 1 -0.004783349 -0.006941756 -0.012036716 17 1 -0.004761986 -0.006965125 0.012030277 ------------------------------------------------------------------- Cartesian Forces: Max 0.014695664 RMS 0.007674392 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024510594 RMS 0.007803327 Search for a local minimum. Step number 1 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00766 0.00766 0.00766 0.00766 0.05172 Eigenvalues --- 0.05172 0.05172 0.06065 0.06065 0.06065 Eigenvalues --- 0.06065 0.06065 0.06065 0.06065 0.06065 Eigenvalues --- 0.14614 0.14614 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.35740 Eigenvalues --- 0.35740 0.35740 0.35740 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 RFO step: Lambda=-1.32038023D-02 EMin= 7.65814401D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03585418 RMS(Int)= 0.00000753 Iteration 2 RMS(Cart)= 0.00001079 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77790 0.02450 0.00000 0.06611 0.06611 2.84401 R2 2.77790 0.02450 0.00000 0.06610 0.06610 2.84400 R3 2.77790 0.02451 0.00000 0.06614 0.06614 2.84403 R4 2.77790 0.02450 0.00000 0.06611 0.06611 2.84401 R5 2.02201 0.01469 0.00000 0.03812 0.03812 2.06012 R6 2.02201 0.01470 0.00000 0.03812 0.03812 2.06013 R7 2.02201 0.01469 0.00000 0.03812 0.03812 2.06012 R8 2.02201 0.01470 0.00000 0.03812 0.03812 2.06013 R9 2.02201 0.01469 0.00000 0.03811 0.03811 2.06012 R10 2.02201 0.01470 0.00000 0.03812 0.03812 2.06013 R11 2.02201 0.01470 0.00000 0.03812 0.03812 2.06013 R12 2.02201 0.01470 0.00000 0.03812 0.03812 2.06013 R13 2.02201 0.01470 0.00000 0.03812 0.03812 2.06013 R14 2.02201 0.01470 0.00000 0.03812 0.03812 2.06013 R15 2.02201 0.01469 0.00000 0.03812 0.03812 2.06013 R16 2.02201 0.01469 0.00000 0.03812 0.03812 2.06012 A1 1.91063 0.00000 0.00000 0.00001 0.00001 1.91064 A2 1.91063 0.00000 0.00000 -0.00003 -0.00003 1.91061 A3 1.91063 0.00000 0.00000 0.00001 0.00001 1.91064 A4 1.91063 0.00000 0.00000 -0.00001 -0.00001 1.91062 A5 1.91063 0.00000 0.00000 0.00001 0.00001 1.91064 A6 1.91063 0.00000 0.00000 0.00002 0.00002 1.91065 A7 1.91063 -0.00013 0.00000 -0.00073 -0.00073 1.90991 A8 1.91063 -0.00012 0.00000 -0.00070 -0.00070 1.90993 A9 1.91063 -0.00013 0.00000 -0.00072 -0.00072 1.90991 A10 1.91063 0.00012 0.00000 0.00071 0.00070 1.91134 A11 1.91063 0.00013 0.00000 0.00073 0.00073 1.91136 A12 1.91063 0.00012 0.00000 0.00071 0.00071 1.91135 A13 1.91063 -0.00012 0.00000 -0.00069 -0.00069 1.90994 A14 1.91063 -0.00013 0.00000 -0.00074 -0.00074 1.90990 A15 1.91063 -0.00013 0.00000 -0.00072 -0.00072 1.90991 A16 1.91063 0.00012 0.00000 0.00071 0.00071 1.91134 A17 1.91063 0.00012 0.00000 0.00071 0.00071 1.91135 A18 1.91063 0.00013 0.00000 0.00073 0.00073 1.91136 A19 1.91063 -0.00012 0.00000 -0.00070 -0.00070 1.90994 A20 1.91063 -0.00012 0.00000 -0.00069 -0.00069 1.90994 A21 1.91063 -0.00012 0.00000 -0.00071 -0.00071 1.90992 A22 1.91063 0.00012 0.00000 0.00072 0.00072 1.91135 A23 1.91063 0.00012 0.00000 0.00069 0.00069 1.91132 A24 1.91063 0.00012 0.00000 0.00069 0.00069 1.91133 A25 1.91063 -0.00012 0.00000 -0.00070 -0.00070 1.90994 A26 1.91063 -0.00012 0.00000 -0.00072 -0.00072 1.90991 A27 1.91063 -0.00012 0.00000 -0.00070 -0.00070 1.90993 A28 1.91063 0.00012 0.00000 0.00070 0.00070 1.91133 A29 1.91063 0.00012 0.00000 0.00070 0.00070 1.91134 A30 1.91063 0.00012 0.00000 0.00072 0.00072 1.91135 D1 1.04526 0.00001 0.00000 0.00033 0.00033 1.04559 D2 3.13965 0.00001 0.00000 0.00032 0.00032 3.13998 D3 -1.04914 0.00001 0.00000 0.00033 0.00033 -1.04881 D4 3.13965 0.00001 0.00000 0.00031 0.00031 3.13996 D5 -1.04914 0.00001 0.00000 0.00030 0.00030 -1.04884 D6 1.04526 0.00001 0.00000 0.00030 0.00030 1.04556 D7 -1.04914 0.00001 0.00000 0.00031 0.00031 -1.04882 D8 1.04526 0.00001 0.00000 0.00030 0.00030 1.04556 D9 3.13965 0.00001 0.00000 0.00031 0.00031 3.13996 D10 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D11 -1.04766 0.00000 0.00000 0.00000 0.00000 -1.04766 D12 1.04674 0.00000 0.00000 -0.00001 -0.00001 1.04673 D13 1.04674 0.00000 0.00000 0.00004 0.00004 1.04677 D14 3.14113 0.00000 0.00000 0.00003 0.00003 3.14116 D15 -1.04766 0.00000 0.00000 0.00003 0.00003 -1.04763 D16 -1.04766 0.00000 0.00000 0.00002 0.00002 -1.04764 D17 1.04674 0.00000 0.00000 0.00002 0.00002 1.04675 D18 3.14113 0.00000 0.00000 0.00002 0.00002 3.14115 D19 1.04689 0.00000 0.00000 -0.00004 -0.00004 1.04684 D20 3.14128 0.00000 0.00000 -0.00002 -0.00002 3.14127 D21 -1.04751 0.00000 0.00000 -0.00003 -0.00003 -1.04753 D22 3.14128 0.00000 0.00000 -0.00006 -0.00006 3.14123 D23 -1.04751 0.00000 0.00000 -0.00003 -0.00003 -1.04754 D24 1.04689 0.00000 0.00000 -0.00004 -0.00004 1.04685 D25 -1.04751 0.00000 0.00000 -0.00005 -0.00005 -1.04756 D26 1.04689 0.00000 0.00000 -0.00002 -0.00002 1.04687 D27 3.14128 0.00000 0.00000 -0.00003 -0.00003 3.14125 D28 1.04696 0.00000 0.00000 -0.00003 -0.00003 1.04694 D29 3.14136 0.00000 0.00000 -0.00004 -0.00004 3.14132 D30 -1.04743 0.00000 0.00000 -0.00003 -0.00003 -1.04746 D31 -1.04743 0.00000 0.00000 -0.00005 -0.00005 -1.04748 D32 1.04696 0.00000 0.00000 -0.00006 -0.00006 1.04691 D33 3.14136 0.00000 0.00000 -0.00005 -0.00005 3.14131 D34 3.14136 0.00000 0.00000 -0.00004 -0.00004 3.14132 D35 -1.04743 0.00000 0.00000 -0.00005 -0.00005 -1.04749 D36 1.04696 0.00000 0.00000 -0.00005 -0.00005 1.04692 Item Value Threshold Converged? Maximum Force 0.024511 0.000450 NO RMS Force 0.007803 0.000300 NO Maximum Displacement 0.084282 0.001800 NO RMS Displacement 0.035847 0.001200 NO Predicted change in Energy=-6.832531D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -2.233573 -0.102029 -0.000003 2 6 0 -1.731891 0.607404 1.228814 3 1 0 -2.095880 1.635014 1.228291 4 1 0 -2.095413 0.092812 2.118491 5 1 0 -0.641721 0.607244 1.227982 6 6 0 -1.734112 0.608968 -1.228818 7 1 0 -2.097493 0.094287 -2.118500 8 1 0 -2.099841 1.635958 -1.227381 9 1 0 -0.643942 0.610656 -1.228882 10 6 0 -1.729688 -1.520168 -0.001351 11 1 0 -2.091529 -2.034470 0.889179 12 1 0 -2.093712 -2.033555 -0.891517 13 1 0 -0.639518 -1.517687 -0.002683 14 6 0 -3.738554 -0.104362 0.001353 15 1 0 -4.102819 0.923153 0.002614 16 1 0 -4.101213 -0.618148 -0.889139 17 1 0 -4.099620 -0.619773 0.891551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.504983 0.000000 3 H 2.131897 1.090170 0.000000 4 H 2.131917 1.090173 1.780686 0.000000 5 H 2.131903 1.090171 1.780699 1.780693 0.000000 6 C 1.504980 2.457634 2.687197 3.406087 2.688715 7 H 2.131921 3.406093 3.684407 4.236992 3.685287 8 H 2.131887 2.688160 2.455675 3.684586 3.035321 9 H 2.131899 2.687735 3.032348 3.685083 2.456867 10 C 1.504998 2.457615 3.406066 2.688715 2.687157 11 H 2.131935 2.687785 3.685123 2.456940 3.032389 12 H 2.131935 3.406080 4.236979 3.685321 3.684341 13 H 2.131925 2.688099 3.684536 3.035245 2.455579 14 C 1.504983 2.457634 2.688714 2.687203 3.406079 15 H 2.131921 2.687855 2.456997 3.032504 3.685177 16 H 2.131905 3.406081 3.685323 3.684363 4.236965 17 H 2.131915 2.688094 3.035200 2.455607 3.684539 6 7 8 9 10 6 C 0.000000 7 H 1.090173 0.000000 8 H 1.090168 1.780687 0.000000 9 H 1.090172 1.780693 1.780699 0.000000 10 C 2.457624 2.687763 3.406067 2.688138 0.000000 11 H 3.406086 3.684804 4.236973 3.684886 1.090174 12 H 2.688124 2.456260 3.684856 3.034386 1.090172 13 H 2.687788 3.033288 3.684821 2.456303 1.090173 14 C 2.457630 2.688182 2.687728 3.406076 2.457653 15 H 2.688105 3.034383 2.456197 3.684843 3.406110 16 H 2.687817 2.456377 3.033297 3.684849 2.688111 17 H 3.406083 3.684943 3.684741 4.236969 2.687855 11 12 13 14 15 11 H 0.000000 12 H 1.780698 0.000000 13 H 1.780679 1.780681 0.000000 14 C 2.688167 2.687845 3.406101 0.000000 15 H 3.684945 3.684848 4.237001 1.090173 0.000000 16 H 3.034338 2.456307 3.684875 1.090171 1.780684 17 H 2.456380 3.033444 3.684862 1.090170 1.780685 16 17 16 H 0.000000 17 H 1.780691 0.000000 Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000014 0.000000 0.000003 2 6 0 -0.356716 1.108057 0.953903 3 1 0 0.430403 1.210728 1.701146 4 1 0 -0.459108 2.042688 0.402125 5 1 0 -1.299317 0.871780 1.448019 6 6 0 0.143827 -1.290330 0.761141 7 1 0 0.401761 -2.092572 0.069508 8 1 0 0.931769 -1.185385 1.507198 9 1 0 -0.798080 -1.525813 1.256957 10 6 0 -1.087176 -0.144049 -1.030670 11 1 0 -1.191060 0.791059 -1.581362 12 1 0 -0.827993 -0.946593 -1.721483 13 1 0 -2.028460 -0.380750 -0.534250 14 6 0 1.300059 0.326322 -0.684374 15 1 0 2.087012 0.430792 0.062799 16 1 0 1.557944 -0.476845 -1.374948 17 1 0 1.195061 1.260911 -1.235725 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6312666 4.6312185 4.6311728 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A symmetry. There are 135 symmetry adapted basis functions of A symmetry. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.3558843696 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 on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 6.00D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.562615 0.416795 0.532494 0.475601 Ang= 111.53 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -214.181100669 A.U. after 11 cycles NFock= 11 Conv=0.83D-09 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000012357 -0.000011362 0.000006418 2 6 0.001590238 0.002257811 0.003910282 3 1 -0.000666317 -0.000073415 -0.001115818 4 1 -0.000652794 -0.000940757 -0.000628219 5 1 0.000149497 -0.000639410 -0.001126452 6 6 0.001593846 0.002261743 -0.003913658 7 1 -0.000660924 -0.000935552 0.000628918 8 1 -0.000657994 -0.000076054 0.001120656 9 1 0.000154273 -0.000645259 0.001121292 10 6 0.001600553 -0.004514613 0.000002541 11 1 -0.000664918 0.001010532 0.000497801 12 1 -0.000666720 0.001005468 -0.000495587 13 1 0.000145008 0.001300401 -0.000003336 14 6 -0.004797774 -0.000004739 -0.000004870 15 1 0.001174150 0.000576604 0.000002589 16 1 0.001172430 -0.000284068 -0.000497289 17 1 0.001175089 -0.000287331 0.000494730 ------------------------------------------------------------------- Cartesian Forces: Max 0.004797774 RMS 0.001483888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001341756 RMS 0.000778068 Search for a local minimum. Step number 2 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -6.65D-03 DEPred=-6.83D-03 R= 9.74D-01 TightC=F SS= 1.41D+00 RLast= 1.87D-01 DXNew= 5.0454D-01 5.6072D-01 Trust test= 9.74D-01 RLast= 1.87D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00766 0.00766 0.00766 0.00766 0.05172 Eigenvalues --- 0.05172 0.05172 0.06072 0.06072 0.06072 Eigenvalues --- 0.06072 0.06072 0.06072 0.06072 0.06072 Eigenvalues --- 0.14614 0.14614 0.15696 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.35348 Eigenvalues --- 0.35740 0.35740 0.35740 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.38471 RFO step: Lambda=-2.92255960D-04 EMin= 7.65813892D-03 Quartic linear search produced a step of 0.03641. Iteration 1 RMS(Cart)= 0.00521168 RMS(Int)= 0.00004433 Iteration 2 RMS(Cart)= 0.00004678 RMS(Int)= 0.00002197 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002197 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84401 0.00127 0.00241 0.00284 0.00525 2.84925 R2 2.84400 0.00128 0.00241 0.00286 0.00526 2.84926 R3 2.84403 0.00127 0.00241 0.00282 0.00523 2.84926 R4 2.84401 0.00128 0.00241 0.00285 0.00525 2.84926 R5 2.06012 0.00015 0.00139 -0.00006 0.00132 2.06145 R6 2.06013 0.00015 0.00139 -0.00008 0.00131 2.06144 R7 2.06012 0.00015 0.00139 -0.00007 0.00131 2.06144 R8 2.06013 0.00015 0.00139 -0.00008 0.00131 2.06144 R9 2.06012 0.00015 0.00139 -0.00007 0.00131 2.06143 R10 2.06013 0.00015 0.00139 -0.00007 0.00132 2.06145 R11 2.06013 0.00015 0.00139 -0.00007 0.00131 2.06144 R12 2.06013 0.00015 0.00139 -0.00007 0.00132 2.06145 R13 2.06013 0.00015 0.00139 -0.00008 0.00131 2.06144 R14 2.06013 0.00015 0.00139 -0.00007 0.00132 2.06144 R15 2.06013 0.00015 0.00139 -0.00008 0.00131 2.06144 R16 2.06012 0.00015 0.00139 -0.00007 0.00131 2.06144 A1 1.91064 0.00000 0.00000 0.00001 0.00001 1.91065 A2 1.91061 0.00000 0.00000 0.00002 0.00002 1.91062 A3 1.91064 0.00000 0.00000 -0.00001 -0.00001 1.91063 A4 1.91062 0.00000 0.00000 0.00003 0.00003 1.91065 A5 1.91064 0.00000 0.00000 -0.00001 -0.00001 1.91063 A6 1.91065 0.00000 0.00000 -0.00003 -0.00003 1.91062 A7 1.90991 -0.00133 -0.00003 -0.00860 -0.00866 1.90124 A8 1.90993 -0.00134 -0.00003 -0.00866 -0.00872 1.90121 A9 1.90991 -0.00134 -0.00003 -0.00864 -0.00870 1.90121 A10 1.91134 0.00133 0.00003 0.00863 0.00862 1.91995 A11 1.91136 0.00133 0.00003 0.00861 0.00859 1.91995 A12 1.91135 0.00134 0.00003 0.00862 0.00860 1.91995 A13 1.90994 -0.00134 -0.00003 -0.00867 -0.00873 1.90121 A14 1.90990 -0.00133 -0.00003 -0.00861 -0.00868 1.90122 A15 1.90991 -0.00133 -0.00003 -0.00861 -0.00868 1.90123 A16 1.91134 0.00133 0.00003 0.00861 0.00860 1.91994 A17 1.91135 0.00134 0.00003 0.00864 0.00862 1.91997 A18 1.91136 0.00133 0.00003 0.00860 0.00859 1.91995 A19 1.90994 -0.00134 -0.00003 -0.00867 -0.00873 1.90120 A20 1.90994 -0.00133 -0.00003 -0.00862 -0.00869 1.90125 A21 1.90992 -0.00134 -0.00003 -0.00866 -0.00873 1.90119 A22 1.91135 0.00133 0.00003 0.00861 0.00860 1.91995 A23 1.91132 0.00134 0.00003 0.00867 0.00865 1.91997 A24 1.91133 0.00134 0.00003 0.00864 0.00862 1.91995 A25 1.90994 -0.00134 -0.00003 -0.00866 -0.00873 1.90121 A26 1.90991 -0.00134 -0.00003 -0.00862 -0.00869 1.90122 A27 1.90993 -0.00134 -0.00003 -0.00866 -0.00873 1.90120 A28 1.91133 0.00134 0.00003 0.00865 0.00863 1.91997 A29 1.91134 0.00134 0.00003 0.00863 0.00862 1.91995 A30 1.91135 0.00134 0.00003 0.00863 0.00861 1.91996 D1 1.04559 0.00000 0.00001 0.00073 0.00074 1.04633 D2 3.13998 0.00001 0.00001 0.00075 0.00076 3.14074 D3 -1.04881 0.00000 0.00001 0.00073 0.00074 -1.04807 D4 3.13996 0.00001 0.00001 0.00078 0.00079 3.14075 D5 -1.04884 0.00001 0.00001 0.00080 0.00081 -1.04803 D6 1.04556 0.00001 0.00001 0.00078 0.00079 1.04635 D7 -1.04882 0.00000 0.00001 0.00074 0.00076 -1.04807 D8 1.04556 0.00001 0.00001 0.00077 0.00078 1.04634 D9 3.13996 0.00000 0.00001 0.00074 0.00076 3.14072 D10 3.14113 0.00000 0.00000 0.00005 0.00005 3.14118 D11 -1.04766 0.00000 0.00000 0.00003 0.00003 -1.04763 D12 1.04673 0.00000 0.00000 0.00003 0.00003 1.04677 D13 1.04677 0.00000 0.00000 0.00000 0.00000 1.04678 D14 3.14116 0.00000 0.00000 -0.00001 -0.00001 3.14115 D15 -1.04763 0.00000 0.00000 -0.00001 -0.00001 -1.04764 D16 -1.04764 0.00000 0.00000 0.00003 0.00003 -1.04761 D17 1.04675 0.00000 0.00000 0.00001 0.00001 1.04677 D18 3.14115 0.00000 0.00000 0.00002 0.00002 3.14116 D19 1.04684 0.00000 0.00000 -0.00017 -0.00017 1.04667 D20 3.14127 0.00000 0.00000 -0.00020 -0.00020 3.14107 D21 -1.04753 0.00000 0.00000 -0.00018 -0.00018 -1.04772 D22 3.14123 0.00000 0.00000 -0.00013 -0.00013 3.14109 D23 -1.04754 0.00000 0.00000 -0.00016 -0.00016 -1.04769 D24 1.04685 0.00000 0.00000 -0.00015 -0.00015 1.04670 D25 -1.04756 0.00000 0.00000 -0.00015 -0.00015 -1.04770 D26 1.04687 0.00000 0.00000 -0.00017 -0.00017 1.04670 D27 3.14125 0.00000 0.00000 -0.00016 -0.00016 3.14109 D28 1.04694 0.00000 0.00000 -0.00015 -0.00015 1.04678 D29 3.14132 0.00000 0.00000 -0.00013 -0.00013 3.14119 D30 -1.04746 0.00000 0.00000 -0.00013 -0.00013 -1.04759 D31 -1.04748 0.00000 0.00000 -0.00015 -0.00015 -1.04763 D32 1.04691 0.00000 0.00000 -0.00012 -0.00013 1.04678 D33 3.14131 0.00000 0.00000 -0.00013 -0.00013 3.14118 D34 3.14132 0.00000 0.00000 -0.00016 -0.00016 3.14115 D35 -1.04749 0.00000 0.00000 -0.00014 -0.00014 -1.04762 D36 1.04692 0.00000 0.00000 -0.00014 -0.00014 1.04678 Item Value Threshold Converged? Maximum Force 0.001342 0.000450 NO RMS Force 0.000778 0.000300 NO Maximum Displacement 0.012856 0.001800 NO RMS Displacement 0.005239 0.001200 NO Predicted change in Energy=-1.526337D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -2.233552 -0.102033 -0.000007 2 6 0 -1.730987 0.608724 1.231087 3 1 0 -2.100254 1.635160 1.222723 4 1 0 -2.098618 0.087056 2.115790 5 1 0 -0.640170 0.604458 1.221699 6 6 0 -1.733105 0.610240 -1.231095 7 1 0 -2.101189 0.088905 -2.115804 8 1 0 -2.103462 1.636264 -1.221482 9 1 0 -0.642268 0.607141 -1.222937 10 6 0 -1.728836 -1.522814 -0.001292 11 1 0 -2.095342 -2.029393 0.892603 12 1 0 -2.097702 -2.028670 -0.894628 13 1 0 -0.638038 -1.510884 -0.002740 14 6 0 -3.741313 -0.104313 0.001288 15 1 0 -4.096782 0.927014 0.002663 16 1 0 -4.095231 -0.619859 -0.892548 17 1 0 -4.093672 -0.621690 0.894681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.507760 0.000000 3 H 2.128539 1.090870 0.000000 4 H 2.128511 1.090866 1.787231 0.000000 5 H 2.128512 1.090866 1.787230 1.787225 0.000000 6 C 1.507765 2.462183 2.684489 3.407192 2.685282 7 H 2.128514 3.407190 3.679221 4.231595 3.679579 8 H 2.128521 2.685083 2.444207 3.679328 3.029024 9 H 2.128537 2.684686 3.027176 3.679475 2.444638 10 C 1.507766 2.462157 3.407192 2.685229 2.684434 11 H 2.128514 2.684583 3.679395 2.444495 3.027044 12 H 2.128551 3.407197 4.231646 3.679526 3.679212 13 H 2.128505 2.685071 3.679324 3.029006 2.444162 14 C 1.507763 2.462161 2.685283 2.684434 3.407176 15 H 2.128514 2.684646 2.444616 3.027127 3.679438 16 H 2.128526 3.407182 3.679595 3.679170 4.231600 17 H 2.128510 2.685026 3.028976 2.444109 3.679274 6 7 8 9 10 6 C 0.000000 7 H 1.090866 0.000000 8 H 1.090863 1.787215 0.000000 9 H 1.090871 1.787241 1.787228 0.000000 10 C 2.462184 2.684669 3.407196 2.685099 0.000000 11 H 3.407193 3.679366 4.231603 3.679435 1.090870 12 H 2.685142 2.444464 3.679485 3.028791 1.090872 13 H 2.684621 3.027404 3.679313 2.444367 1.090865 14 C 2.462164 2.685036 2.684648 3.407194 2.462156 15 H 2.685047 3.028650 2.444360 3.679413 3.407175 16 H 2.684660 2.444362 3.027447 3.679353 2.685049 17 H 3.407176 3.679396 3.679326 4.231609 2.684631 11 12 13 14 15 11 H 0.000000 12 H 1.787233 0.000000 13 H 1.787240 1.787229 0.000000 14 C 2.685069 2.684636 3.407165 0.000000 15 H 3.679416 3.679337 4.231582 1.090869 0.000000 16 H 3.028713 2.444355 3.679384 1.090866 1.787239 17 H 2.444373 3.027395 3.679326 1.090865 1.787229 16 17 16 H 0.000000 17 H 1.787231 0.000000 Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000007 0.000006 0.000005 2 6 0 -0.729264 1.315515 -0.104581 3 1 0 -0.186160 1.967788 -0.789837 4 1 0 -1.736201 1.132905 -0.482366 5 1 0 -0.779005 1.772236 0.884823 6 6 0 1.394882 0.238575 0.520357 7 1 0 1.913998 -0.718109 0.592901 8 1 0 1.922333 0.897923 -0.170323 9 1 0 1.330597 0.703906 1.504905 10 6 0 -0.740333 -0.911222 0.946007 11 1 0 -1.747652 -1.077380 0.561696 12 1 0 -0.205940 -1.859751 1.014708 13 1 0 -0.788761 -0.438206 1.927789 14 6 0 0.074715 -0.642875 -1.361785 15 1 0 0.611181 0.023405 -2.038742 16 1 0 0.603894 -1.592937 -1.276111 17 1 0 -0.938334 -0.811785 -1.729465 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6248511 4.6247948 4.6247794 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A symmetry. There are 135 symmetry adapted basis functions of A symmetry. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.2111029684 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 on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 6.00D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.687049 0.503143 -0.452776 -0.264207 Ang= 93.21 deg. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181262652 A.U. after 7 cycles NFock= 7 Conv=0.97D-09 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000003181 -0.000006718 -0.000010861 2 6 0.000464142 0.000658498 0.001135647 3 1 0.000137037 -0.000436040 -0.000022997 4 1 0.000140497 0.000196290 -0.000385482 5 1 -0.000454611 -0.000013091 -0.000016406 6 6 0.000462638 0.000656133 -0.001132389 7 1 0.000143389 0.000197743 0.000387928 8 1 0.000141018 -0.000431832 0.000026164 9 1 -0.000458107 -0.000015740 0.000021585 10 6 0.000467249 -0.001310065 -0.000002273 11 1 0.000138639 0.000236042 -0.000367599 12 1 0.000138556 0.000243497 0.000365920 13 1 -0.000454367 0.000024850 0.000004328 14 6 -0.001382689 0.000005896 0.000004783 15 1 0.000177382 -0.000422625 -0.000003979 16 1 0.000172109 0.000208779 0.000363860 17 1 0.000170299 0.000208382 -0.000368229 ------------------------------------------------------------------- Cartesian Forces: Max 0.001382689 RMS 0.000447579 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000867252 RMS 0.000258532 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= -1.62D-04 DEPred=-1.53D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 4.40D-02 DXNew= 8.4853D-01 1.3201D-01 Trust test= 1.06D+00 RLast= 4.40D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00766 0.00766 0.00766 0.00766 0.05172 Eigenvalues --- 0.05172 0.05172 0.06161 0.06161 0.06161 Eigenvalues --- 0.06161 0.06161 0.06161 0.06161 0.06161 Eigenvalues --- 0.14448 0.14614 0.14614 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.34093 Eigenvalues --- 0.35740 0.35740 0.35740 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.40692 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-9.50525342D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.05970 -0.05970 Iteration 1 RMS(Cart)= 0.00086876 RMS(Int)= 0.00000148 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000146 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84925 0.00087 0.00031 0.00269 0.00301 2.85226 R2 2.84926 0.00086 0.00031 0.00266 0.00298 2.85224 R3 2.84926 0.00086 0.00031 0.00266 0.00297 2.85224 R4 2.84926 0.00086 0.00031 0.00268 0.00299 2.85225 R5 2.06145 -0.00046 0.00008 -0.00121 -0.00114 2.06031 R6 2.06144 -0.00045 0.00008 -0.00121 -0.00113 2.06031 R7 2.06144 -0.00045 0.00008 -0.00121 -0.00113 2.06031 R8 2.06144 -0.00046 0.00008 -0.00122 -0.00114 2.06030 R9 2.06143 -0.00045 0.00008 -0.00121 -0.00113 2.06030 R10 2.06145 -0.00046 0.00008 -0.00122 -0.00114 2.06030 R11 2.06144 -0.00046 0.00008 -0.00122 -0.00114 2.06031 R12 2.06145 -0.00046 0.00008 -0.00122 -0.00115 2.06030 R13 2.06144 -0.00045 0.00008 -0.00121 -0.00113 2.06031 R14 2.06144 -0.00046 0.00008 -0.00122 -0.00114 2.06030 R15 2.06144 -0.00045 0.00008 -0.00121 -0.00113 2.06031 R16 2.06144 -0.00045 0.00008 -0.00121 -0.00113 2.06031 A1 1.91065 0.00000 0.00000 -0.00001 -0.00001 1.91065 A2 1.91062 0.00000 0.00000 0.00001 0.00001 1.91063 A3 1.91063 0.00000 0.00000 -0.00001 -0.00001 1.91062 A4 1.91065 0.00000 0.00000 -0.00001 0.00000 1.91064 A5 1.91063 0.00000 0.00000 -0.00001 -0.00001 1.91062 A6 1.91062 0.00000 0.00000 0.00002 0.00002 1.91064 A7 1.90124 -0.00004 -0.00052 -0.00018 -0.00070 1.90054 A8 1.90121 -0.00003 -0.00052 -0.00014 -0.00066 1.90055 A9 1.90121 -0.00003 -0.00052 -0.00010 -0.00062 1.90059 A10 1.91995 0.00003 0.00051 0.00014 0.00065 1.92061 A11 1.91995 0.00003 0.00051 0.00015 0.00066 1.92061 A12 1.91995 0.00003 0.00051 0.00012 0.00063 1.92057 A13 1.90121 -0.00003 -0.00052 -0.00015 -0.00067 1.90054 A14 1.90122 -0.00004 -0.00052 -0.00017 -0.00069 1.90053 A15 1.90123 -0.00003 -0.00052 -0.00014 -0.00066 1.90057 A16 1.91994 0.00003 0.00051 0.00017 0.00068 1.92062 A17 1.91997 0.00003 0.00051 0.00012 0.00063 1.92060 A18 1.91995 0.00003 0.00051 0.00016 0.00067 1.92062 A19 1.90120 -0.00003 -0.00052 -0.00013 -0.00066 1.90055 A20 1.90125 -0.00004 -0.00052 -0.00021 -0.00073 1.90052 A21 1.90119 -0.00003 -0.00052 -0.00013 -0.00065 1.90054 A22 1.91995 0.00003 0.00051 0.00015 0.00066 1.92061 A23 1.91997 0.00003 0.00052 0.00014 0.00065 1.92062 A24 1.91995 0.00004 0.00051 0.00017 0.00068 1.92063 A25 1.90121 -0.00003 -0.00052 -0.00015 -0.00067 1.90053 A26 1.90122 -0.00003 -0.00052 -0.00012 -0.00064 1.90058 A27 1.90120 -0.00003 -0.00052 -0.00010 -0.00063 1.90058 A28 1.91997 0.00003 0.00052 0.00012 0.00063 1.92060 A29 1.91995 0.00003 0.00051 0.00015 0.00066 1.92062 A30 1.91996 0.00002 0.00051 0.00009 0.00061 1.92057 D1 1.04633 0.00000 0.00004 0.00008 0.00012 1.04646 D2 3.14074 0.00000 0.00005 0.00006 0.00011 3.14084 D3 -1.04807 0.00000 0.00004 0.00006 0.00011 -1.04796 D4 3.14075 0.00000 0.00005 0.00008 0.00012 3.14087 D5 -1.04803 0.00000 0.00005 0.00006 0.00011 -1.04792 D6 1.04635 0.00000 0.00005 0.00006 0.00011 1.04645 D7 -1.04807 0.00000 0.00005 0.00011 0.00015 -1.04791 D8 1.04634 0.00000 0.00005 0.00009 0.00014 1.04647 D9 3.14072 0.00000 0.00005 0.00009 0.00013 3.14085 D10 3.14118 0.00000 0.00000 0.00007 0.00008 3.14126 D11 -1.04763 0.00000 0.00000 0.00009 0.00009 -1.04754 D12 1.04677 0.00000 0.00000 0.00010 0.00010 1.04687 D13 1.04678 0.00000 0.00000 0.00007 0.00007 1.04685 D14 3.14115 0.00000 0.00000 0.00008 0.00008 3.14123 D15 -1.04764 0.00000 0.00000 0.00009 0.00009 -1.04754 D16 -1.04761 0.00000 0.00000 0.00005 0.00005 -1.04755 D17 1.04677 0.00000 0.00000 0.00007 0.00007 1.04683 D18 3.14116 0.00000 0.00000 0.00007 0.00008 3.14124 D19 1.04667 0.00000 -0.00001 0.00012 0.00011 1.04678 D20 3.14107 0.00000 -0.00001 0.00009 0.00008 3.14115 D21 -1.04772 0.00000 -0.00001 0.00010 0.00009 -1.04763 D22 3.14109 0.00000 -0.00001 0.00011 0.00010 3.14120 D23 -1.04769 0.00000 -0.00001 0.00009 0.00008 -1.04761 D24 1.04670 0.00000 -0.00001 0.00010 0.00009 1.04679 D25 -1.04770 0.00000 -0.00001 0.00011 0.00010 -1.04760 D26 1.04670 0.00000 -0.00001 0.00008 0.00007 1.04677 D27 3.14109 0.00000 -0.00001 0.00009 0.00008 3.14117 D28 1.04678 0.00000 -0.00001 0.00005 0.00004 1.04682 D29 3.14119 0.00000 -0.00001 0.00004 0.00003 3.14122 D30 -1.04759 0.00000 -0.00001 0.00002 0.00001 -1.04759 D31 -1.04763 0.00000 -0.00001 0.00007 0.00006 -1.04757 D32 1.04678 0.00000 -0.00001 0.00006 0.00005 1.04683 D33 3.14118 0.00000 -0.00001 0.00004 0.00003 3.14121 D34 3.14115 0.00000 -0.00001 0.00007 0.00006 3.14122 D35 -1.04762 0.00000 -0.00001 0.00006 0.00005 -1.04757 D36 1.04678 0.00000 -0.00001 0.00004 0.00003 1.04681 Item Value Threshold Converged? Maximum Force 0.000867 0.000450 NO RMS Force 0.000259 0.000300 YES Maximum Displacement 0.002976 0.001800 NO RMS Displacement 0.000869 0.001200 YES Predicted change in Energy=-8.494081D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -2.233543 -0.102049 -0.000005 2 6 0 -1.730452 0.609478 1.232378 3 1 0 -2.099987 1.635173 1.223414 4 1 0 -2.098118 0.087561 2.116180 5 1 0 -0.640238 0.604982 1.222351 6 6 0 -1.732579 0.610965 -1.232383 7 1 0 -2.100860 0.089468 -2.116174 8 1 0 -2.103017 1.636318 -1.222088 9 1 0 -0.642354 0.607430 -1.223660 10 6 0 -1.728291 -1.524309 -0.001293 11 1 0 -2.095009 -2.030043 0.892258 12 1 0 -2.097261 -2.029197 -0.894394 13 1 0 -0.638099 -1.511667 -0.002654 14 6 0 -3.742888 -0.104306 0.001292 15 1 0 -4.097449 0.926696 0.002603 16 1 0 -4.095959 -0.619719 -0.892227 17 1 0 -4.094415 -0.621476 0.894401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509351 0.000000 3 H 2.128975 1.090269 0.000000 4 H 2.128974 1.090267 1.786655 0.000000 5 H 2.129006 1.090269 1.786662 1.786636 0.000000 6 C 1.509340 2.464763 2.686063 3.408877 2.686814 7 H 2.128956 3.408873 3.679953 4.232355 3.680343 8 H 2.128953 2.686561 2.445504 3.680041 3.029630 9 H 2.128984 2.686277 3.028056 3.680223 2.446013 10 C 1.509339 2.464751 3.408869 2.686743 2.686083 11 H 2.128964 2.686197 3.680149 2.445861 3.027982 12 H 2.128944 3.408858 4.232343 3.680247 3.680003 13 H 2.128960 2.686595 3.680076 3.029627 2.445576 14 C 1.509348 2.464744 2.686725 2.686044 3.408887 15 H 2.128960 2.686197 2.445849 3.027983 3.680162 16 H 2.128999 3.408885 3.680269 3.679963 4.232415 17 H 2.128994 2.686596 3.029597 2.445542 3.680093 6 7 8 9 10 6 C 0.000000 7 H 1.090264 0.000000 8 H 1.090266 1.786656 0.000000 9 H 1.090266 1.786647 1.786659 0.000000 10 C 2.464751 2.686225 3.408859 2.686587 0.000000 11 H 3.408868 3.680085 4.232343 3.680160 1.090267 12 H 2.686575 2.445710 3.680138 3.029351 1.090266 13 H 2.686203 3.028245 3.680056 2.445699 1.090266 14 C 2.464733 2.686534 2.686188 3.408869 2.464755 15 H 2.686538 3.029280 2.445648 3.680127 3.408864 16 H 2.686234 2.445692 3.028255 3.680099 2.686614 17 H 3.408869 3.680118 3.680058 4.232389 2.686246 11 12 13 14 15 11 H 0.000000 12 H 1.786654 0.000000 13 H 1.786664 1.786670 0.000000 14 C 2.686594 2.686177 3.408870 0.000000 15 H 3.680157 3.680036 4.232345 1.090266 0.000000 16 H 3.029390 2.445696 3.680177 1.090269 1.786652 17 H 2.445749 3.028216 3.680118 1.090267 1.786659 16 17 16 H 0.000000 17 H 1.786630 0.000000 Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.000002 -0.000012 0.000005 2 6 0 -1.238128 0.673914 0.539455 3 1 0 -0.956077 1.631002 0.978905 4 1 0 -1.939857 0.831311 -0.279987 5 1 0 -1.687284 0.032347 1.297965 6 6 0 0.981700 -0.223387 1.124493 7 1 0 1.871454 -0.710485 0.724806 8 1 0 1.246754 0.741008 1.558508 9 1 0 0.515771 -0.857418 1.879208 10 6 0 -0.375751 -1.327980 -0.611075 11 1 0 -1.084779 -1.155819 -1.421212 12 1 0 0.524598 -1.806008 -0.997782 13 1 0 -0.830712 -1.953919 0.156968 14 6 0 0.632177 0.877449 -1.052868 15 1 0 0.899308 1.833427 -0.601838 16 1 0 1.525008 0.382366 -1.435533 17 1 0 -0.084156 1.032297 -1.860067 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6177336 4.6177084 4.6176698 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A symmetry. There are 135 symmetry adapted basis functions of A symmetry. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0920821594 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 on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 6.01D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.836639 -0.477577 0.209257 -0.167831 Ang= -66.43 deg. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181274236 A.U. after 7 cycles NFock= 7 Conv=0.90D-09 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000014612 0.000003970 0.000011499 2 6 0.000031446 0.000055917 0.000090640 3 1 0.000019717 -0.000069205 -0.000002026 4 1 0.000023741 0.000029353 -0.000055442 5 1 -0.000069557 -0.000000267 -0.000009358 6 6 0.000033818 0.000054680 -0.000091171 7 1 0.000020243 0.000027980 0.000053838 8 1 0.000026645 -0.000060002 0.000003248 9 1 -0.000067050 -0.000004448 0.000003404 10 6 0.000032757 -0.000106830 -0.000002273 11 1 0.000022588 0.000034568 -0.000054105 12 1 0.000024200 0.000032392 0.000052719 13 1 -0.000072717 0.000000997 0.000000466 14 6 -0.000123560 -0.000003734 -0.000003550 15 1 0.000025654 -0.000063136 0.000001242 16 1 0.000030688 0.000035180 0.000054093 17 1 0.000026774 0.000032586 -0.000053225 ------------------------------------------------------------------- Cartesian Forces: Max 0.000123560 RMS 0.000046266 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000072408 RMS 0.000027531 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= -1.16D-05 DEPred=-8.49D-06 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 7.86D-03 DXNew= 8.4853D-01 2.3594D-02 Trust test= 1.36D+00 RLast= 7.86D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00765 0.00766 0.00766 0.00766 0.05172 Eigenvalues --- 0.05172 0.05172 0.06168 0.06168 0.06168 Eigenvalues --- 0.06168 0.06168 0.06168 0.06168 0.06168 Eigenvalues --- 0.14385 0.14614 0.14623 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16005 0.33913 Eigenvalues --- 0.35740 0.35740 0.35747 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37231 0.37566 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.07708882D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.09610 -0.09956 0.00346 Iteration 1 RMS(Cart)= 0.00016602 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85226 0.00003 0.00027 -0.00013 0.00014 2.85240 R2 2.85224 0.00004 0.00027 -0.00010 0.00017 2.85241 R3 2.85224 0.00004 0.00027 -0.00010 0.00017 2.85240 R4 2.85225 0.00004 0.00027 -0.00010 0.00017 2.85243 R5 2.06031 -0.00007 -0.00011 -0.00009 -0.00020 2.06011 R6 2.06031 -0.00007 -0.00011 -0.00007 -0.00019 2.06012 R7 2.06031 -0.00007 -0.00011 -0.00008 -0.00019 2.06012 R8 2.06030 -0.00006 -0.00011 -0.00006 -0.00018 2.06012 R9 2.06030 -0.00007 -0.00011 -0.00007 -0.00018 2.06012 R10 2.06030 -0.00007 -0.00011 -0.00007 -0.00019 2.06012 R11 2.06031 -0.00007 -0.00011 -0.00008 -0.00019 2.06012 R12 2.06030 -0.00007 -0.00011 -0.00007 -0.00019 2.06012 R13 2.06031 -0.00007 -0.00011 -0.00009 -0.00020 2.06010 R14 2.06030 -0.00007 -0.00011 -0.00008 -0.00019 2.06011 R15 2.06031 -0.00007 -0.00011 -0.00009 -0.00020 2.06011 R16 2.06031 -0.00007 -0.00011 -0.00007 -0.00019 2.06012 A1 1.91065 0.00000 0.00000 -0.00002 -0.00002 1.91063 A2 1.91063 0.00000 0.00000 0.00004 0.00004 1.91067 A3 1.91062 0.00000 0.00000 0.00001 0.00001 1.91063 A4 1.91064 0.00000 0.00000 -0.00001 -0.00001 1.91063 A5 1.91062 0.00000 0.00000 0.00001 0.00000 1.91062 A6 1.91064 0.00000 0.00000 -0.00003 -0.00003 1.91062 A7 1.90054 -0.00001 -0.00004 -0.00003 -0.00007 1.90048 A8 1.90055 0.00000 -0.00003 0.00002 -0.00001 1.90054 A9 1.90059 -0.00001 -0.00003 -0.00008 -0.00011 1.90047 A10 1.92061 0.00000 0.00003 0.00003 0.00006 1.92066 A11 1.92061 0.00001 0.00003 0.00002 0.00005 1.92067 A12 1.92057 0.00001 0.00003 0.00005 0.00008 1.92065 A13 1.90054 0.00000 -0.00003 -0.00001 -0.00005 1.90049 A14 1.90053 0.00000 -0.00004 0.00002 -0.00001 1.90052 A15 1.90057 -0.00001 -0.00003 -0.00006 -0.00009 1.90048 A16 1.92062 0.00000 0.00004 0.00004 0.00008 1.92069 A17 1.92060 0.00000 0.00003 0.00001 0.00004 1.92064 A18 1.92062 0.00000 0.00003 0.00000 0.00003 1.92065 A19 1.90055 0.00000 -0.00003 -0.00002 -0.00005 1.90049 A20 1.90052 0.00000 -0.00004 0.00002 -0.00002 1.90050 A21 1.90054 0.00000 -0.00003 -0.00002 -0.00006 1.90049 A22 1.92061 0.00000 0.00003 0.00003 0.00006 1.92067 A23 1.92062 0.00000 0.00003 0.00000 0.00003 1.92065 A24 1.92063 0.00000 0.00004 -0.00001 0.00003 1.92066 A25 1.90053 0.00000 -0.00003 -0.00001 -0.00005 1.90048 A26 1.90058 -0.00001 -0.00003 -0.00007 -0.00010 1.90049 A27 1.90058 -0.00001 -0.00003 -0.00003 -0.00006 1.90052 A28 1.92060 0.00001 0.00003 0.00003 0.00006 1.92066 A29 1.92062 0.00000 0.00003 0.00002 0.00005 1.92067 A30 1.92057 0.00001 0.00003 0.00006 0.00009 1.92066 D1 1.04646 0.00000 0.00001 0.00030 0.00031 1.04676 D2 3.14084 0.00000 0.00001 0.00032 0.00033 3.14117 D3 -1.04796 0.00000 0.00001 0.00034 0.00035 -1.04762 D4 3.14087 0.00000 0.00001 0.00030 0.00030 3.14118 D5 -1.04792 0.00000 0.00001 0.00032 0.00033 -1.04760 D6 1.04645 0.00000 0.00001 0.00034 0.00035 1.04680 D7 -1.04791 0.00000 0.00001 0.00029 0.00030 -1.04761 D8 1.04647 0.00000 0.00001 0.00032 0.00033 1.04680 D9 3.14085 0.00000 0.00001 0.00034 0.00035 3.14120 D10 3.14126 0.00000 0.00001 0.00019 0.00020 3.14145 D11 -1.04754 0.00000 0.00001 0.00025 0.00025 -1.04729 D12 1.04687 0.00000 0.00001 0.00022 0.00023 1.04710 D13 1.04685 0.00000 0.00001 0.00016 0.00017 1.04701 D14 3.14123 0.00000 0.00001 0.00022 0.00023 3.14146 D15 -1.04754 0.00000 0.00001 0.00019 0.00020 -1.04734 D16 -1.04755 0.00000 0.00000 0.00020 0.00020 -1.04735 D17 1.04683 0.00000 0.00001 0.00026 0.00026 1.04709 D18 3.14124 0.00000 0.00001 0.00023 0.00024 3.14148 D19 1.04678 0.00000 0.00001 0.00002 0.00003 1.04681 D20 3.14115 0.00000 0.00001 0.00006 0.00007 3.14122 D21 -1.04763 0.00000 0.00001 0.00005 0.00006 -1.04757 D22 3.14120 0.00000 0.00001 0.00001 0.00002 3.14122 D23 -1.04761 0.00000 0.00001 0.00005 0.00006 -1.04755 D24 1.04679 0.00000 0.00001 0.00004 0.00005 1.04684 D25 -1.04760 0.00000 0.00001 0.00000 0.00001 -1.04760 D26 1.04677 0.00000 0.00001 0.00003 0.00004 1.04681 D27 3.14117 0.00000 0.00001 0.00002 0.00003 3.14121 D28 1.04682 0.00000 0.00000 -0.00010 -0.00010 1.04672 D29 3.14122 0.00000 0.00000 -0.00012 -0.00011 3.14111 D30 -1.04759 0.00000 0.00000 -0.00010 -0.00010 -1.04768 D31 -1.04757 0.00000 0.00001 -0.00009 -0.00009 -1.04766 D32 1.04683 0.00000 0.00001 -0.00011 -0.00010 1.04673 D33 3.14121 0.00000 0.00000 -0.00009 -0.00009 3.14112 D34 3.14122 0.00000 0.00001 -0.00007 -0.00006 3.14115 D35 -1.04757 0.00000 0.00001 -0.00008 -0.00008 -1.04765 D36 1.04681 0.00000 0.00000 -0.00006 -0.00006 1.04675 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.000614 0.001800 YES RMS Displacement 0.000166 0.001200 YES Predicted change in Energy=-9.927304D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5094 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5093 -DE/DX = 0.0 ! ! R3 R(1,10) 1.5093 -DE/DX = 0.0 ! ! R4 R(1,14) 1.5093 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0903 -DE/DX = -0.0001 ! ! R6 R(2,4) 1.0903 -DE/DX = -0.0001 ! ! R7 R(2,5) 1.0903 -DE/DX = -0.0001 ! ! R8 R(6,7) 1.0903 -DE/DX = -0.0001 ! ! R9 R(6,8) 1.0903 -DE/DX = -0.0001 ! ! R10 R(6,9) 1.0903 -DE/DX = -0.0001 ! ! R11 R(10,11) 1.0903 -DE/DX = -0.0001 ! ! R12 R(10,12) 1.0903 -DE/DX = -0.0001 ! ! R13 R(10,13) 1.0903 -DE/DX = -0.0001 ! ! R14 R(14,15) 1.0903 -DE/DX = -0.0001 ! ! R15 R(14,16) 1.0903 -DE/DX = -0.0001 ! ! R16 R(14,17) 1.0903 -DE/DX = -0.0001 ! ! A1 A(2,1,6) 109.472 -DE/DX = 0.0 ! ! A2 A(2,1,10) 109.4713 -DE/DX = 0.0 ! ! A3 A(2,1,14) 109.4703 -DE/DX = 0.0 ! ! A4 A(6,1,10) 109.4718 -DE/DX = 0.0 ! ! A5 A(6,1,14) 109.4702 -DE/DX = 0.0 ! ! A6 A(10,1,14) 109.4717 -DE/DX = 0.0 ! ! A7 A(1,2,3) 108.8932 -DE/DX = 0.0 ! ! A8 A(1,2,4) 108.8933 -DE/DX = 0.0 ! ! A9 A(1,2,5) 108.8957 -DE/DX = 0.0 ! ! A10 A(3,2,4) 110.0426 -DE/DX = 0.0 ! ! A11 A(3,2,5) 110.0431 -DE/DX = 0.0 ! ! A12 A(4,2,5) 110.0408 -DE/DX = 0.0 ! ! A13 A(1,6,7) 108.8927 -DE/DX = 0.0 ! ! A14 A(1,6,8) 108.8925 -DE/DX = 0.0 ! ! A15 A(1,6,9) 108.8948 -DE/DX = 0.0 ! ! A16 A(7,6,8) 110.0431 -DE/DX = 0.0 ! ! A17 A(7,6,9) 110.0423 -DE/DX = 0.0 ! ! A18 A(8,6,9) 110.0432 -DE/DX = 0.0 ! ! A19 A(1,10,11) 108.8933 -DE/DX = 0.0 ! ! A20 A(1,10,12) 108.8918 -DE/DX = 0.0 ! ! A21 A(1,10,13) 108.893 -DE/DX = 0.0 ! ! A22 A(11,10,12) 110.0427 -DE/DX = 0.0 ! ! A23 A(11,10,13) 110.0436 -DE/DX = 0.0 ! ! A24 A(12,10,13) 110.0442 -DE/DX = 0.0 ! ! A25 A(1,14,15) 108.8925 -DE/DX = 0.0 ! ! A26 A(1,14,16) 108.8953 -DE/DX = 0.0 ! ! A27 A(1,14,17) 108.8951 -DE/DX = 0.0 ! ! A28 A(15,14,16) 110.0423 -DE/DX = 0.0 ! ! A29 A(15,14,17) 110.0431 -DE/DX = 0.0 ! ! A30 A(16,14,17) 110.0404 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 59.9576 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) 179.9572 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) -60.0439 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 179.9588 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) -60.0416 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) 59.9573 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -60.0411 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 59.9585 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) 179.9574 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 179.9808 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -60.0197 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 59.981 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) 59.9799 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 179.9794 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -60.0199 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) -60.0204 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) 59.979 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) 179.9798 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) 59.9759 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) 179.9748 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) -60.0247 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 179.9773 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) -60.0239 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) 59.9767 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -60.0233 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 59.9755 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) 179.9761 -DE/DX = 0.0 ! ! D28 D(2,1,14,15) 59.9786 -DE/DX = 0.0 ! ! D29 D(2,1,14,16) 179.9786 -DE/DX = 0.0 ! ! D30 D(2,1,14,17) -60.0222 -DE/DX = 0.0 ! ! D31 D(6,1,14,15) -60.0212 -DE/DX = 0.0 ! ! D32 D(6,1,14,16) 59.9789 -DE/DX = 0.0 ! ! D33 D(6,1,14,17) 179.978 -DE/DX = 0.0 ! ! D34 D(10,1,14,15) 179.9784 -DE/DX = 0.0 ! ! D35 D(10,1,14,16) -60.0216 -DE/DX = 0.0 ! ! D36 D(10,1,14,17) 59.9776 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -2.233543 -0.102049 -0.000005 2 6 0 -1.730452 0.609478 1.232378 3 1 0 -2.099987 1.635173 1.223414 4 1 0 -2.098118 0.087561 2.116180 5 1 0 -0.640238 0.604982 1.222351 6 6 0 -1.732579 0.610965 -1.232383 7 1 0 -2.100860 0.089468 -2.116174 8 1 0 -2.103017 1.636318 -1.222088 9 1 0 -0.642354 0.607430 -1.223660 10 6 0 -1.728291 -1.524309 -0.001293 11 1 0 -2.095009 -2.030043 0.892258 12 1 0 -2.097261 -2.029197 -0.894394 13 1 0 -0.638099 -1.511667 -0.002654 14 6 0 -3.742888 -0.104306 0.001292 15 1 0 -4.097449 0.926696 0.002603 16 1 0 -4.095959 -0.619719 -0.892227 17 1 0 -4.094415 -0.621476 0.894401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509351 0.000000 3 H 2.128975 1.090269 0.000000 4 H 2.128974 1.090267 1.786655 0.000000 5 H 2.129006 1.090269 1.786662 1.786636 0.000000 6 C 1.509340 2.464763 2.686063 3.408877 2.686814 7 H 2.128956 3.408873 3.679953 4.232355 3.680343 8 H 2.128953 2.686561 2.445504 3.680041 3.029630 9 H 2.128984 2.686277 3.028056 3.680223 2.446013 10 C 1.509339 2.464751 3.408869 2.686743 2.686083 11 H 2.128964 2.686197 3.680149 2.445861 3.027982 12 H 2.128944 3.408858 4.232343 3.680247 3.680003 13 H 2.128960 2.686595 3.680076 3.029627 2.445576 14 C 1.509348 2.464744 2.686725 2.686044 3.408887 15 H 2.128960 2.686197 2.445849 3.027983 3.680162 16 H 2.128999 3.408885 3.680269 3.679963 4.232415 17 H 2.128994 2.686596 3.029597 2.445542 3.680093 6 7 8 9 10 6 C 0.000000 7 H 1.090264 0.000000 8 H 1.090266 1.786656 0.000000 9 H 1.090266 1.786647 1.786659 0.000000 10 C 2.464751 2.686225 3.408859 2.686587 0.000000 11 H 3.408868 3.680085 4.232343 3.680160 1.090267 12 H 2.686575 2.445710 3.680138 3.029351 1.090266 13 H 2.686203 3.028245 3.680056 2.445699 1.090266 14 C 2.464733 2.686534 2.686188 3.408869 2.464755 15 H 2.686538 3.029280 2.445648 3.680127 3.408864 16 H 2.686234 2.445692 3.028255 3.680099 2.686614 17 H 3.408869 3.680118 3.680058 4.232389 2.686246 11 12 13 14 15 11 H 0.000000 12 H 1.786654 0.000000 13 H 1.786664 1.786670 0.000000 14 C 2.686594 2.686177 3.408870 0.000000 15 H 3.680157 3.680036 4.232345 1.090266 0.000000 16 H 3.029390 2.445696 3.680177 1.090269 1.786652 17 H 2.445749 3.028216 3.680118 1.090267 1.786659 16 17 16 H 0.000000 17 H 1.786630 0.000000 Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.000002 -0.000012 0.000005 2 6 0 -1.238128 0.673914 0.539455 3 1 0 -0.956077 1.631002 0.978905 4 1 0 -1.939857 0.831311 -0.279987 5 1 0 -1.687284 0.032347 1.297965 6 6 0 0.981700 -0.223387 1.124493 7 1 0 1.871454 -0.710485 0.724806 8 1 0 1.246754 0.741008 1.558508 9 1 0 0.515771 -0.857418 1.879208 10 6 0 -0.375751 -1.327980 -0.611075 11 1 0 -1.084779 -1.155819 -1.421212 12 1 0 0.524598 -1.806008 -0.997782 13 1 0 -0.830712 -1.953919 0.156968 14 6 0 0.632177 0.877449 -1.052868 15 1 0 0.899308 1.833427 -0.601838 16 1 0 1.525008 0.382366 -1.435533 17 1 0 -0.084156 1.032297 -1.860067 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6177336 4.6177084 4.6176698 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.64881 -10.41437 -10.41437 -10.41437 -10.41435 Alpha occ. eigenvalues -- -1.19651 -0.92555 -0.92555 -0.92555 -0.80744 Alpha occ. eigenvalues -- -0.69897 -0.69897 -0.69896 -0.62245 -0.62244 Alpha occ. eigenvalues -- -0.58031 -0.58031 -0.58031 -0.57934 -0.57934 Alpha occ. eigenvalues -- -0.57934 Alpha virt. eigenvalues -- -0.13301 -0.06861 -0.06665 -0.06664 -0.06664 Alpha virt. eigenvalues -- -0.02631 -0.02631 -0.02631 -0.01167 -0.01166 Alpha virt. eigenvalues -- -0.00425 -0.00425 -0.00425 0.03884 0.03884 Alpha virt. eigenvalues -- 0.03884 0.29167 0.29167 0.29167 0.29684 Alpha virt. eigenvalues -- 0.29684 0.37135 0.44844 0.44845 0.44845 Alpha virt. eigenvalues -- 0.54822 0.54822 0.54822 0.62479 0.62480 Alpha virt. eigenvalues -- 0.62481 0.67851 0.67851 0.67851 0.67962 Alpha virt. eigenvalues -- 0.73000 0.73115 0.73116 0.73116 0.73819 Alpha virt. eigenvalues -- 0.73819 0.77908 0.77908 0.77908 1.03590 Alpha virt. eigenvalues -- 1.03590 1.27495 1.27496 1.27497 1.30288 Alpha virt. eigenvalues -- 1.30288 1.30289 1.58822 1.61885 1.61885 Alpha virt. eigenvalues -- 1.61886 1.63897 1.63898 1.69276 1.69278 Alpha virt. eigenvalues -- 1.69278 1.82221 1.82221 1.82222 1.83658 Alpha virt. eigenvalues -- 1.86848 1.86849 1.86849 1.90599 1.91309 Alpha virt. eigenvalues -- 1.91310 1.91310 1.92359 1.92360 2.10490 Alpha virt. eigenvalues -- 2.10491 2.10491 2.21810 2.21811 2.21811 Alpha virt. eigenvalues -- 2.40708 2.40708 2.44135 2.44136 2.44137 Alpha virt. eigenvalues -- 2.47236 2.47833 2.47835 2.47835 2.66389 Alpha virt. eigenvalues -- 2.66390 2.66391 2.71252 2.71253 2.75264 Alpha virt. eigenvalues -- 2.75264 2.75265 2.95954 3.03732 3.03733 Alpha virt. eigenvalues -- 3.03734 3.20506 3.20506 3.20507 3.23307 Alpha virt. eigenvalues -- 3.23308 3.23309 3.32440 3.32441 3.96336 Alpha virt. eigenvalues -- 4.31133 4.33174 4.33175 4.33175 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.780230 0.240692 -0.028839 -0.028838 -0.028837 0.240691 2 C 0.240692 4.928818 0.390105 0.390105 0.390105 -0.045940 3 H -0.028839 0.390105 0.499910 -0.023033 -0.023034 -0.002990 4 H -0.028838 0.390105 -0.023033 0.499912 -0.023036 0.003863 5 H -0.028837 0.390105 -0.023034 -0.023036 0.499908 -0.002992 6 C 0.240691 -0.045940 -0.002990 0.003863 -0.002992 4.928810 7 H -0.028839 0.003863 0.000011 -0.000192 0.000010 0.390106 8 H -0.028839 -0.002995 0.003157 0.000010 -0.000388 0.390106 9 H -0.028838 -0.002987 -0.000390 0.000011 0.003154 0.390106 10 C 0.240688 -0.045938 0.003863 -0.002992 -0.002989 -0.045938 11 H -0.028839 -0.002988 0.000011 0.003155 -0.000390 0.003863 12 H -0.028841 0.003863 -0.000192 0.000010 0.000011 -0.002993 13 H -0.028839 -0.002994 0.000010 -0.000388 0.003157 -0.002989 14 C 0.240694 -0.045939 -0.002993 -0.002990 0.003863 -0.045940 15 H -0.028842 -0.002988 0.003155 -0.000390 0.000011 -0.002993 16 H -0.028836 0.003863 0.000010 0.000011 -0.000192 -0.002989 17 H -0.028836 -0.002994 -0.000388 0.003156 0.000010 0.003863 7 8 9 10 11 12 1 N -0.028839 -0.028839 -0.028838 0.240688 -0.028839 -0.028841 2 C 0.003863 -0.002995 -0.002987 -0.045938 -0.002988 0.003863 3 H 0.000011 0.003157 -0.000390 0.003863 0.000011 -0.000192 4 H -0.000192 0.000010 0.000011 -0.002992 0.003155 0.000010 5 H 0.000010 -0.000388 0.003154 -0.002989 -0.000390 0.000011 6 C 0.390106 0.390106 0.390106 -0.045938 0.003863 -0.002993 7 H 0.499912 -0.023034 -0.023035 -0.002989 0.000011 0.003156 8 H -0.023034 0.499912 -0.023034 0.003863 -0.000192 0.000010 9 H -0.023035 -0.023034 0.499906 -0.002993 0.000010 -0.000388 10 C -0.002989 0.003863 -0.002993 4.928812 0.390106 0.390106 11 H 0.000011 -0.000192 0.000010 0.390106 0.499909 -0.023035 12 H 0.003156 0.000010 -0.000388 0.390106 -0.023035 0.499912 13 H -0.000390 0.000011 0.003156 0.390107 -0.023034 -0.023033 14 C -0.002993 -0.002990 0.003863 -0.045938 -0.002993 -0.002989 15 H -0.000388 0.003156 0.000010 0.003863 0.000010 0.000011 16 H 0.003156 -0.000390 0.000011 -0.002993 -0.000388 0.003156 17 H 0.000010 0.000011 -0.000192 -0.002989 0.003155 -0.000390 13 14 15 16 17 1 N -0.028839 0.240694 -0.028842 -0.028836 -0.028836 2 C -0.002994 -0.045939 -0.002988 0.003863 -0.002994 3 H 0.000010 -0.002993 0.003155 0.000010 -0.000388 4 H -0.000388 -0.002990 -0.000390 0.000011 0.003156 5 H 0.003157 0.003863 0.000011 -0.000192 0.000010 6 C -0.002989 -0.045940 -0.002993 -0.002989 0.003863 7 H -0.000390 -0.002993 -0.000388 0.003156 0.000010 8 H 0.000011 -0.002990 0.003156 -0.000390 0.000011 9 H 0.003156 0.003863 0.000010 0.000011 -0.000192 10 C 0.390107 -0.045938 0.003863 -0.002993 -0.002989 11 H -0.023034 -0.002993 0.000010 -0.000388 0.003155 12 H -0.023033 -0.002989 0.000011 0.003156 -0.000390 13 H 0.499907 0.003863 -0.000192 0.000010 0.000011 14 C 0.003863 4.928838 0.390105 0.390104 0.390104 15 H -0.000192 0.390105 0.499908 -0.023034 -0.023033 16 H 0.000010 0.390104 -0.023034 0.499904 -0.023035 17 H 0.000011 0.390104 -0.023033 -0.023035 0.499905 Mulliken charges: 1 1 N -0.396931 2 C -0.195651 3 H 0.181627 4 H 0.181628 5 H 0.181631 6 C -0.195645 7 H 0.181626 8 H 0.181625 9 H 0.181630 10 C -0.195648 11 H 0.181628 12 H 0.181626 13 H 0.181628 14 C -0.195670 15 H 0.181631 16 H 0.181633 17 H 0.181632 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.396931 2 C 0.349234 6 C 0.349236 10 C 0.349235 14 C 0.349226 Electronic spatial extent (au): = 447.1095 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.8383 YY= -25.8385 ZZ= -25.8383 XY= 0.0000 XZ= -0.0001 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0001 YY= -0.0001 ZZ= 0.0001 XY= 0.0000 XZ= -0.0001 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2802 YYY= -0.5107 ZZZ= 0.0674 XYY= -0.2567 XXY= 0.3650 XXZ= 0.5224 XZZ= 0.5367 YZZ= 0.1458 YYZ= -0.5900 XYZ= -0.5897 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -176.3134 YYYY= -174.4341 ZZZZ= -177.9959 XXXY= -4.9727 XXXZ= -0.8057 YYYX= 3.8067 YYYZ= 3.6199 ZZZX= 2.2805 ZZZY= -3.8715 XXYY= -58.1553 XXZZ= -54.5882 YYZZ= -56.4674 XXYZ= 0.2505 YYXZ= -1.4763 ZZXY= 1.1662 N-N= 2.130920821594D+02 E-N=-9.116438496061D+02 KE= 2.120109279123D+02 1\1\GINC-CX1-29-15-1\FOpt\RB3LYP\6-31G(d,p)\C4H12N1(1+)\SCAN-USER-1\17 -Nov-2014\0\\# opt b3lyp/6-31g(d,p) geom=connectivity integral=grid=ul trafine scf=conver=9\\N(CH3)4+ Optimisation\\1,1\N,-2.2335426196,-0.10 20489552,-0.000005456\C,-1.7304517567,0.6094779541,1.2323782157\H,-2.0 999868477,1.6351728713,1.2234143528\H,-2.0981180789,0.0875606535,2.116 1797332\H,-0.6402383252,0.6049817965,1.2223513847\C,-1.7325793926,0.61 09646452,-1.2323834714\H,-2.1008604609,0.0894677702,-2.1161739669\H,-2 .1030166024,1.6363178516,-1.2220879858\H,-0.6423537307,0.6074296617,-1 .22365959\C,-1.7282914021,-1.5243090446,-0.0012927393\H,-2.0950091482, -2.0300428366,0.8922581759\H,-2.0972607362,-2.0291969208,-0.8943938734 \H,-0.6380990856,-1.5116666468,-0.002653874\C,-3.7428879681,-0.1043057 685,0.0012916665\H,-4.0974493982,0.9266961711,0.0026032576\H,-4.095958 9288,-0.6197189989,-0.8922272607\H,-4.0944150981,-0.6214755939,0.89440 14726\\Version=ES64L-G09RevD.01\State=1-A\HF=-214.1812742\RMSD=8.954e- 10\RMSF=4.627e-05\Dipole=-0.0000078,-0.0000055,0.0000086\Quadrupole=0. 0001086,-0.0001012,-0.0000074,0.000068,0.0000863,0.0000017\PG=C01 [X(C 4H12N1)]\\@ CONFIDENCE: THAT QUIET ASSURED FEELING YOU HAVE JUST BEFORE YOU FALL FLAT ON YOUR FACE. Job cpu time: 0 days 0 hours 8 minutes 1.2 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 17 13:08:11 2014.