Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8836. 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: EM64W-G09RevD.01 13-Apr-2013 16-May-2019 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\yh1817\Desktop\2ndyearlab\mini project\yh17_N_opt.chk Default route: MaxDisk=10GB ---------------------------------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine ---------------------------------------------------------------- 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=2,38=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=2,38=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; ---------- yh17_n_opt ---------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -0.24428 1.30556 -0.71735 H -0.6443 1.09385 -1.70916 H -0.95991 1.89487 -0.14367 H 0.70008 1.8436 -0.80224 C 0.55452 0.27812 1.37617 H -0.16735 0.87555 1.9334 H 0.72715 -0.67027 1.88535 H 1.49267 0.82414 1.27488 C 0.99011 -0.82719 -0.78371 H 1.15952 -1.76687 -0.25757 H 0.58046 -1.02241 -1.77496 H 1.92477 -0.27239 -0.86818 C -1.30035 -0.7565 0.12488 H -1.69189 -0.95248 -0.87352 H -1.11323 -1.69662 0.64418 H -2.0079 -0.1509 0.69158 N -0.00001 -0.00001 -0.00001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0902 estimate D2E/DX2 ! ! R2 R(1,3) 1.0902 estimate D2E/DX2 ! ! R3 R(1,4) 1.0902 estimate D2E/DX2 ! ! R4 R(1,17) 1.5096 estimate D2E/DX2 ! ! R5 R(5,6) 1.0902 estimate D2E/DX2 ! ! R6 R(5,7) 1.0902 estimate D2E/DX2 ! ! R7 R(5,8) 1.0902 estimate D2E/DX2 ! ! R8 R(5,17) 1.5095 estimate D2E/DX2 ! ! R9 R(9,10) 1.0902 estimate D2E/DX2 ! ! R10 R(9,11) 1.0902 estimate D2E/DX2 ! ! R11 R(9,12) 1.0902 estimate D2E/DX2 ! ! R12 R(9,17) 1.5095 estimate D2E/DX2 ! ! R13 R(13,14) 1.0902 estimate D2E/DX2 ! ! R14 R(13,15) 1.0902 estimate D2E/DX2 ! ! R15 R(13,16) 1.0902 estimate D2E/DX2 ! ! R16 R(13,17) 1.5096 estimate D2E/DX2 ! ! A1 A(2,1,3) 110.0506 estimate D2E/DX2 ! ! A2 A(2,1,4) 110.0503 estimate D2E/DX2 ! ! A3 A(2,1,17) 108.8889 estimate D2E/DX2 ! ! A4 A(3,1,4) 110.0482 estimate D2E/DX2 ! ! A5 A(3,1,17) 108.8857 estimate D2E/DX2 ! ! A6 A(4,1,17) 108.8846 estimate D2E/DX2 ! ! A7 A(6,5,7) 110.0504 estimate D2E/DX2 ! ! A8 A(6,5,8) 110.0494 estimate D2E/DX2 ! ! A9 A(6,5,17) 108.8874 estimate D2E/DX2 ! ! A10 A(7,5,8) 110.0492 estimate D2E/DX2 ! ! A11 A(7,5,17) 108.8856 estimate D2E/DX2 ! ! A12 A(8,5,17) 108.8862 estimate D2E/DX2 ! ! A13 A(10,9,11) 110.0506 estimate D2E/DX2 ! ! A14 A(10,9,12) 110.0485 estimate D2E/DX2 ! ! A15 A(10,9,17) 108.8856 estimate D2E/DX2 ! ! A16 A(11,9,12) 110.0494 estimate D2E/DX2 ! ! A17 A(11,9,17) 108.8874 estimate D2E/DX2 ! ! A18 A(12,9,17) 108.8867 estimate D2E/DX2 ! ! A19 A(14,13,15) 110.0505 estimate D2E/DX2 ! ! A20 A(14,13,16) 110.0489 estimate D2E/DX2 ! ! A21 A(14,13,17) 108.886 estimate D2E/DX2 ! ! A22 A(15,13,16) 110.0491 estimate D2E/DX2 ! ! A23 A(15,13,17) 108.8871 estimate D2E/DX2 ! ! A24 A(16,13,17) 108.8865 estimate D2E/DX2 ! ! A25 A(1,17,5) 109.4694 estimate D2E/DX2 ! ! A26 A(1,17,9) 109.4724 estimate D2E/DX2 ! ! A27 A(1,17,13) 109.4713 estimate D2E/DX2 ! ! A28 A(5,17,9) 109.4699 estimate D2E/DX2 ! ! A29 A(5,17,13) 109.4716 estimate D2E/DX2 ! ! A30 A(9,17,13) 109.4726 estimate D2E/DX2 ! ! D1 D(2,1,17,5) -179.9987 estimate D2E/DX2 ! ! D2 D(2,1,17,9) 60.0033 estimate D2E/DX2 ! ! D3 D(2,1,17,13) -59.9992 estimate D2E/DX2 ! ! D4 D(3,1,17,5) -59.9965 estimate D2E/DX2 ! ! D5 D(3,1,17,9) -179.9946 estimate D2E/DX2 ! ! D6 D(3,1,17,13) 60.0029 estimate D2E/DX2 ! ! D7 D(4,1,17,5) 60.0002 estimate D2E/DX2 ! ! D8 D(4,1,17,9) -59.9979 estimate D2E/DX2 ! ! D9 D(4,1,17,13) 179.9996 estimate D2E/DX2 ! ! D10 D(6,5,17,1) 59.9944 estimate D2E/DX2 ! ! D11 D(6,5,17,9) 179.994 estimate D2E/DX2 ! ! D12 D(6,5,17,13) -60.0049 estimate D2E/DX2 ! ! D13 D(7,5,17,1) 179.9954 estimate D2E/DX2 ! ! D14 D(7,5,17,9) -60.005 estimate D2E/DX2 ! ! D15 D(7,5,17,13) 59.9962 estimate D2E/DX2 ! ! D16 D(8,5,17,1) -60.0057 estimate D2E/DX2 ! ! D17 D(8,5,17,9) 59.9939 estimate D2E/DX2 ! ! D18 D(8,5,17,13) 179.9951 estimate D2E/DX2 ! ! D19 D(10,9,17,1) 179.9906 estimate D2E/DX2 ! ! D20 D(10,9,17,5) 59.9929 estimate D2E/DX2 ! ! D21 D(10,9,17,13) -60.0077 estimate D2E/DX2 ! ! D22 D(11,9,17,1) -60.0081 estimate D2E/DX2 ! ! D23 D(11,9,17,5) 179.9941 estimate D2E/DX2 ! ! D24 D(11,9,17,13) 59.9936 estimate D2E/DX2 ! ! D25 D(12,9,17,1) 59.9923 estimate D2E/DX2 ! ! D26 D(12,9,17,5) -60.0055 estimate D2E/DX2 ! ! D27 D(12,9,17,13) 179.9939 estimate D2E/DX2 ! ! D28 D(14,13,17,1) 60.0227 estimate D2E/DX2 ! ! D29 D(14,13,17,5) -179.9792 estimate D2E/DX2 ! ! D30 D(14,13,17,9) -59.9797 estimate D2E/DX2 ! ! D31 D(15,13,17,1) -179.9761 estimate D2E/DX2 ! ! D32 D(15,13,17,5) -59.978 estimate D2E/DX2 ! ! D33 D(15,13,17,9) 60.0215 estimate D2E/DX2 ! ! D34 D(16,13,17,1) -59.9763 estimate D2E/DX2 ! ! D35 D(16,13,17,5) 60.0218 estimate D2E/DX2 ! ! D36 D(16,13,17,9) -179.9787 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 92 maximum allowed number of steps= 102. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.244284 1.305561 -0.717349 2 1 0 -0.644299 1.093850 -1.709157 3 1 0 -0.959906 1.894874 -0.143673 4 1 0 0.700081 1.843599 -0.802237 5 6 0 0.554517 0.278123 1.376170 6 1 0 -0.167352 0.875548 1.933403 7 1 0 0.727154 -0.670268 1.885354 8 1 0 1.492666 0.824141 1.274877 9 6 0 0.990113 -0.827186 -0.783705 10 1 0 1.159517 -1.766865 -0.257568 11 1 0 0.580463 -1.022413 -1.774961 12 1 0 1.924766 -0.272389 -0.868178 13 6 0 -1.300352 -0.756496 0.124883 14 1 0 -1.691886 -0.952482 -0.873521 15 1 0 -1.113230 -1.696621 0.644180 16 1 0 -2.007898 -0.150896 0.691577 17 7 0 -0.000006 -0.000013 -0.000012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090191 0.000000 3 H 1.090188 1.786613 0.000000 4 H 1.090191 1.786613 1.786587 0.000000 5 C 2.465063 3.409078 2.686500 2.686515 0.000000 6 H 2.686506 3.680133 2.445693 3.028744 1.090193 7 H 3.409055 4.232435 3.680092 3.680137 1.090191 8 H 2.686582 3.680193 3.028839 2.445790 1.090192 9 C 2.465106 2.686660 3.409080 2.686551 2.465058 10 H 3.409085 3.680293 4.232406 3.680108 2.686466 11 H 2.686673 2.446005 3.680272 3.028948 3.409061 12 H 2.686532 3.028853 3.680118 2.445732 2.686586 13 C 2.465099 2.686613 2.686594 3.409073 2.465095 14 H 2.686764 2.446058 3.029176 3.680307 3.409080 15 H 3.409094 3.680329 3.680089 4.232420 2.686411 16 H 2.686387 3.028584 2.445630 3.680033 2.686763 17 N 1.509559 2.129044 2.129001 2.128988 1.509547 6 7 8 9 10 6 H 0.000000 7 H 1.786616 0.000000 8 H 1.786605 1.786603 0.000000 9 C 3.409062 2.686568 2.686485 0.000000 10 H 3.680120 2.445726 3.028645 1.090190 0.000000 11 H 4.232428 3.680140 3.680134 1.090190 1.786615 12 H 3.680159 3.028947 2.445766 1.090189 1.786591 13 C 2.686634 2.686536 3.409083 2.465108 2.686647 14 H 3.680315 3.680053 4.232419 2.686426 3.028715 15 H 3.028669 2.445593 3.680043 2.686787 2.446112 16 H 2.446084 3.029086 3.680338 3.409090 3.680319 17 N 2.129015 2.128992 2.129000 1.509545 2.128989 11 12 13 14 15 11 H 0.000000 12 H 1.786601 0.000000 13 C 2.686556 3.409093 0.000000 14 H 2.445619 3.680044 1.090193 0.000000 15 H 3.029092 3.680365 1.090192 1.786617 0.000000 16 H 3.680077 4.232427 1.090190 1.786599 1.786601 17 N 2.129012 2.129002 1.509558 2.129008 2.129021 16 17 16 H 0.000000 17 N 2.129012 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 6 0 0.272042 -1.302450 -0.713002 2 1 0 0.665470 -1.085564 -1.706326 3 1 0 1.001642 -1.873537 -0.138501 4 1 0 -0.660247 -1.861707 -0.794151 5 6 0 -0.545726 -0.285295 1.378214 6 1 0 0.190272 -0.864414 1.936291 7 1 0 -0.738549 0.660898 1.884232 8 1 0 -1.471651 -0.852453 1.280678 9 6 0 -1.009699 0.802003 -0.784890 10 1 0 -1.199066 1.739622 -0.261894 11 1 0 -0.606270 1.002626 -1.777619 12 1 0 -1.931904 0.226209 -0.865581 13 6 0 1.283389 0.785740 0.119677 14 1 0 1.668677 0.986691 -0.880169 15 1 0 1.076287 1.723385 0.635865 16 1 0 2.005266 0.198164 0.687271 17 7 0 0.000006 0.000013 -0.000012 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6168589 4.6168309 4.6167333 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 213.0770794027 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= 6.02D-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=43473790. 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) = -214.181274906 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0102 ********************************************************************** 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 -- -14.64878 -10.41435 -10.41435 -10.41435 -10.41433 Alpha occ. eigenvalues -- -1.19636 -0.92552 -0.92552 -0.92552 -0.80744 Alpha occ. eigenvalues -- -0.69892 -0.69892 -0.69892 -0.62246 -0.62245 Alpha occ. eigenvalues -- -0.58035 -0.58035 -0.58035 -0.57932 -0.57932 Alpha occ. eigenvalues -- -0.57932 Alpha virt. eigenvalues -- -0.13304 -0.06867 -0.06664 -0.06664 -0.06664 Alpha virt. eigenvalues -- -0.02633 -0.02633 -0.02633 -0.01161 -0.01161 Alpha virt. eigenvalues -- -0.00429 -0.00428 -0.00428 0.03886 0.03886 Alpha virt. eigenvalues -- 0.03886 0.29164 0.29164 0.29164 0.29680 Alpha virt. eigenvalues -- 0.29680 0.37125 0.44842 0.44842 0.44842 Alpha virt. eigenvalues -- 0.54823 0.54823 0.54824 0.62478 0.62479 Alpha virt. eigenvalues -- 0.62480 0.67850 0.67851 0.67852 0.67961 Alpha virt. eigenvalues -- 0.73001 0.73118 0.73118 0.73119 0.73827 Alpha virt. eigenvalues -- 0.73827 0.77914 0.77915 0.77915 1.03591 Alpha virt. eigenvalues -- 1.03591 1.27487 1.27487 1.27490 1.30282 Alpha virt. eigenvalues -- 1.30282 1.30283 1.58812 1.61870 1.61870 Alpha virt. eigenvalues -- 1.61871 1.63904 1.63905 1.69269 1.69270 Alpha virt. eigenvalues -- 1.69271 1.82224 1.82224 1.82224 1.83658 Alpha virt. eigenvalues -- 1.86847 1.86849 1.86849 1.90596 1.91314 Alpha virt. eigenvalues -- 1.91314 1.91315 1.92354 1.92355 2.10499 Alpha virt. eigenvalues -- 2.10500 2.10501 2.21819 2.21820 2.21820 Alpha virt. eigenvalues -- 2.40716 2.40717 2.44136 2.44137 2.44138 Alpha virt. eigenvalues -- 2.47224 2.47832 2.47833 2.47833 2.66401 Alpha virt. eigenvalues -- 2.66402 2.66403 2.71254 2.71255 2.75260 Alpha virt. eigenvalues -- 2.75261 2.75261 2.95976 3.03756 3.03757 Alpha virt. eigenvalues -- 3.03757 3.20519 3.20519 3.20520 3.23321 Alpha virt. eigenvalues -- 3.23321 3.23322 3.32438 3.32439 3.96305 Alpha virt. eigenvalues -- 4.31121 4.33170 4.33171 4.33172 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.928674 0.390115 0.390116 0.390115 -0.045907 -0.002989 2 H 0.390115 0.499891 -0.023035 -0.023034 0.003860 0.000010 3 H 0.390116 -0.023035 0.499901 -0.023036 -0.002989 0.003156 4 H 0.390115 -0.023034 -0.023036 0.499905 -0.002989 -0.000389 5 C -0.045907 0.003860 -0.002989 -0.002989 4.928682 0.390115 6 H -0.002989 0.000010 0.003156 -0.000389 0.390115 0.499898 7 H 0.003861 -0.000192 0.000010 0.000010 0.390116 -0.023034 8 H -0.002989 0.000010 -0.000389 0.003155 0.390115 -0.023036 9 C -0.045905 -0.002987 0.003860 -0.002988 -0.045909 0.003861 10 H 0.003861 0.000010 -0.000192 0.000010 -0.002988 0.000010 11 H -0.002987 0.003154 0.000010 -0.000389 0.003861 -0.000192 12 H -0.002989 -0.000389 0.000010 0.003156 -0.002988 0.000010 13 C -0.045905 -0.002986 -0.002990 0.003861 -0.045905 -0.002986 14 H -0.002987 0.003154 -0.000388 0.000010 0.003860 0.000010 15 H 0.003860 0.000010 0.000010 -0.000192 -0.002989 -0.000389 16 H -0.002989 -0.000389 0.003156 0.000011 -0.002987 0.003153 17 N 0.240649 -0.028836 -0.028837 -0.028838 0.240651 -0.028838 7 8 9 10 11 12 1 C 0.003861 -0.002989 -0.045905 0.003861 -0.002987 -0.002989 2 H -0.000192 0.000010 -0.002987 0.000010 0.003154 -0.000389 3 H 0.000010 -0.000389 0.003860 -0.000192 0.000010 0.000010 4 H 0.000010 0.003155 -0.002988 0.000010 -0.000389 0.003156 5 C 0.390116 0.390115 -0.045909 -0.002988 0.003861 -0.002988 6 H -0.023034 -0.023036 0.003861 0.000010 -0.000192 0.000010 7 H 0.499900 -0.023035 -0.002989 0.003156 0.000010 -0.000389 8 H -0.023035 0.499901 -0.002989 -0.000389 0.000010 0.003155 9 C -0.002989 -0.002989 4.928677 0.390116 0.390115 0.390116 10 H 0.003156 -0.000389 0.390116 0.499900 -0.023033 -0.023036 11 H 0.000010 0.000010 0.390115 -0.023033 0.499895 -0.023035 12 H -0.000389 0.003155 0.390116 -0.023036 -0.023035 0.499900 13 C -0.002990 0.003861 -0.045904 -0.002986 -0.002990 0.003860 14 H 0.000010 -0.000192 -0.002989 -0.000389 0.003157 0.000011 15 H 0.003157 0.000011 -0.002987 0.003153 -0.000388 0.000010 16 H -0.000388 0.000010 0.003860 0.000010 0.000010 -0.000192 17 N -0.028838 -0.028838 0.240646 -0.028839 -0.028836 -0.028837 13 14 15 16 17 1 C -0.045905 -0.002987 0.003860 -0.002989 0.240649 2 H -0.002986 0.003154 0.000010 -0.000389 -0.028836 3 H -0.002990 -0.000388 0.000010 0.003156 -0.028837 4 H 0.003861 0.000010 -0.000192 0.000011 -0.028838 5 C -0.045905 0.003860 -0.002989 -0.002987 0.240651 6 H -0.002986 0.000010 -0.000389 0.003153 -0.028838 7 H -0.002990 0.000010 0.003157 -0.000388 -0.028838 8 H 0.003861 -0.000192 0.000011 0.000010 -0.028838 9 C -0.045904 -0.002989 -0.002987 0.003860 0.240646 10 H -0.002986 -0.000389 0.003153 0.000010 -0.028839 11 H -0.002990 0.003157 -0.000388 0.000010 -0.028836 12 H 0.003860 0.000011 0.000010 -0.000192 -0.028837 13 C 4.928661 0.390115 0.390115 0.390116 0.240645 14 H 0.390115 0.499902 -0.023035 -0.023035 -0.028837 15 H 0.390115 -0.023035 0.499901 -0.023036 -0.028837 16 H 0.390116 -0.023035 -0.023036 0.499900 -0.028836 17 N 0.240645 -0.028837 -0.028837 -0.028836 6.780557 Mulliken charges: 1 1 C -0.195604 2 H 0.181632 3 H 0.181625 4 H 0.181622 5 C -0.195609 6 H 0.181627 7 H 0.181624 8 H 0.181627 9 C -0.195605 10 H 0.181626 11 H 0.181627 12 H 0.181626 13 C -0.195592 14 H 0.181624 15 H 0.181625 16 H 0.181625 17 N -0.397100 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.349275 5 C 0.349269 9 C 0.349275 13 C 0.349282 17 N -0.397100 Electronic spatial extent (au): = 447.1672 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= -25.8372 YY= -25.8374 ZZ= -25.8375 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0001 YY= 0.0000 ZZ= -0.0001 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.3506 YYY= -0.4592 ZZZ= 0.6594 XYY= 0.2089 XXY= 0.7184 XXZ= -0.0914 XZZ= -0.5591 YZZ= -0.2592 YYZ= -0.5684 XYZ= 0.4551 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -174.7341 YYYY= -175.4305 ZZZZ= -173.0680 XXXY= 3.5476 XXXZ= 3.4122 YYYX= -2.0187 YYYZ= 4.9624 ZZZX= -4.3013 ZZZY= -2.7424 XXYY= -56.0032 XXZZ= -58.3575 YYZZ= -57.6599 XXYZ= -2.2199 YYXZ= 0.8889 ZZXY= -1.5292 N-N= 2.130770794027D+02 E-N=-9.116145971525D+02 KE= 2.120108994279D+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 6 0.000020937 -0.000055945 0.000027613 2 1 0.000008365 0.000007990 0.000017616 3 1 0.000010787 -0.000005398 -0.000014616 4 1 -0.000020110 -0.000004708 0.000000819 5 6 -0.000018448 -0.000012873 -0.000053940 6 1 0.000015908 -0.000013588 -0.000006178 7 1 -0.000003309 0.000017278 -0.000003061 8 1 -0.000017454 -0.000008567 0.000009224 9 6 -0.000044108 0.000028555 0.000032046 10 1 -0.000000865 0.000012675 -0.000015914 11 1 0.000011040 0.000003541 0.000017562 12 1 -0.000011821 -0.000014066 0.000000640 13 6 0.000052164 0.000033708 -0.000008114 14 1 0.000003546 0.000007375 0.000016838 15 1 -0.000003703 0.000016931 -0.000012778 16 1 0.000009499 -0.000015900 -0.000006145 17 7 -0.000012427 0.000002991 -0.000001613 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055945 RMS 0.000020050 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000074930 RMS 0.000016959 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00243 0.00243 0.00243 0.00243 0.04744 Eigenvalues --- 0.04744 0.04744 0.05831 0.05832 0.05832 Eigenvalues --- 0.05832 0.05832 0.05832 0.05832 0.05832 Eigenvalues --- 0.14390 0.14390 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 0.31395 Eigenvalues --- 0.31395 0.31396 0.31396 0.34790 0.34790 Eigenvalues --- 0.34790 0.34790 0.34791 0.34791 0.34791 Eigenvalues --- 0.34791 0.34791 0.34791 0.34791 0.34791 RFO step: Lambda=-1.07254176D-07 EMin= 2.42528239D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00042937 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06016 -0.00002 0.00000 -0.00006 -0.00006 2.06011 R2 2.06016 -0.00002 0.00000 -0.00005 -0.00005 2.06011 R3 2.06016 -0.00002 0.00000 -0.00006 -0.00006 2.06010 R4 2.85265 -0.00007 0.00000 -0.00022 -0.00022 2.85243 R5 2.06017 -0.00002 0.00000 -0.00006 -0.00006 2.06011 R6 2.06016 -0.00002 0.00000 -0.00005 -0.00005 2.06011 R7 2.06017 -0.00002 0.00000 -0.00006 -0.00006 2.06011 R8 2.85263 -0.00006 0.00000 -0.00019 -0.00019 2.85244 R9 2.06016 -0.00002 0.00000 -0.00005 -0.00005 2.06011 R10 2.06016 -0.00002 0.00000 -0.00006 -0.00006 2.06010 R11 2.06016 -0.00002 0.00000 -0.00005 -0.00005 2.06011 R12 2.85263 -0.00006 0.00000 -0.00021 -0.00021 2.85242 R13 2.06017 -0.00002 0.00000 -0.00005 -0.00005 2.06011 R14 2.06016 -0.00002 0.00000 -0.00006 -0.00006 2.06011 R15 2.06016 -0.00002 0.00000 -0.00005 -0.00005 2.06011 R16 2.85265 -0.00007 0.00000 -0.00024 -0.00024 2.85241 A1 1.92074 -0.00001 0.00000 -0.00005 -0.00005 1.92069 A2 1.92074 0.00000 0.00000 -0.00003 -0.00003 1.92071 A3 1.90047 0.00000 0.00000 0.00000 0.00000 1.90047 A4 1.92070 -0.00001 0.00000 -0.00002 -0.00002 1.92068 A5 1.90041 0.00001 0.00000 0.00005 0.00005 1.90046 A6 1.90039 0.00001 0.00000 0.00006 0.00006 1.90046 A7 1.92074 -0.00001 0.00000 -0.00005 -0.00005 1.92069 A8 1.92072 -0.00001 0.00000 -0.00005 -0.00005 1.92068 A9 1.90044 0.00000 0.00000 0.00001 0.00001 1.90045 A10 1.92072 -0.00001 0.00000 -0.00001 -0.00001 1.92071 A11 1.90041 0.00001 0.00000 0.00005 0.00005 1.90046 A12 1.90042 0.00001 0.00000 0.00005 0.00005 1.90047 A13 1.92075 -0.00001 0.00000 -0.00004 -0.00004 1.92071 A14 1.92071 -0.00001 0.00000 -0.00003 -0.00003 1.92068 A15 1.90041 0.00001 0.00000 0.00006 0.00006 1.90047 A16 1.92072 0.00000 0.00000 -0.00003 -0.00003 1.92069 A17 1.90044 0.00000 0.00000 0.00001 0.00001 1.90045 A18 1.90043 0.00001 0.00000 0.00004 0.00004 1.90047 A19 1.92074 0.00000 0.00000 -0.00001 -0.00001 1.92074 A20 1.92072 0.00000 0.00000 0.00000 0.00000 1.92071 A21 1.90042 0.00000 0.00000 0.00002 0.00002 1.90044 A22 1.92072 0.00000 0.00000 -0.00003 -0.00003 1.92069 A23 1.90044 0.00000 0.00000 -0.00003 -0.00003 1.90041 A24 1.90043 0.00001 0.00000 0.00006 0.00006 1.90048 A25 1.91060 0.00000 0.00000 0.00003 0.00003 1.91064 A26 1.91065 0.00000 0.00000 -0.00002 -0.00002 1.91063 A27 1.91063 0.00000 0.00000 0.00001 0.00001 1.91065 A28 1.91061 0.00000 0.00000 0.00001 0.00001 1.91062 A29 1.91064 0.00000 0.00000 0.00000 0.00000 1.91064 A30 1.91066 0.00000 0.00000 -0.00004 -0.00004 1.91062 D1 -3.14157 0.00000 0.00000 -0.00038 -0.00038 3.14124 D2 1.04725 0.00000 0.00000 -0.00040 -0.00040 1.04685 D3 -1.04718 0.00000 0.00000 -0.00035 -0.00035 -1.04753 D4 -1.04714 0.00000 0.00000 -0.00041 -0.00041 -1.04755 D5 -3.14150 0.00000 0.00000 -0.00044 -0.00044 3.14125 D6 1.04725 0.00000 0.00000 -0.00039 -0.00039 1.04686 D7 1.04720 0.00000 0.00000 -0.00038 -0.00038 1.04682 D8 -1.04716 0.00000 0.00000 -0.00040 -0.00040 -1.04756 D9 3.14159 0.00000 0.00000 -0.00035 -0.00035 3.14124 D10 1.04710 0.00000 0.00000 0.00028 0.00028 1.04737 D11 3.14149 0.00000 0.00000 0.00028 0.00028 -3.14142 D12 -1.04728 0.00000 0.00000 0.00024 0.00024 -1.04704 D13 3.14151 0.00000 0.00000 0.00025 0.00025 -3.14142 D14 -1.04728 0.00000 0.00000 0.00026 0.00026 -1.04703 D15 1.04713 0.00000 0.00000 0.00022 0.00022 1.04735 D16 -1.04730 0.00000 0.00000 0.00029 0.00029 -1.04700 D17 1.04709 0.00000 0.00000 0.00030 0.00030 1.04739 D18 3.14151 0.00000 0.00000 0.00026 0.00026 -3.14142 D19 3.14143 0.00000 0.00000 0.00043 0.00043 -3.14132 D20 1.04707 0.00000 0.00000 0.00040 0.00040 1.04747 D21 -1.04733 0.00000 0.00000 0.00041 0.00041 -1.04692 D22 -1.04734 0.00000 0.00000 0.00043 0.00043 -1.04691 D23 3.14149 0.00000 0.00000 0.00039 0.00039 -3.14131 D24 1.04709 0.00000 0.00000 0.00041 0.00041 1.04749 D25 1.04706 0.00000 0.00000 0.00042 0.00042 1.04748 D26 -1.04729 0.00000 0.00000 0.00038 0.00038 -1.04691 D27 3.14149 0.00000 0.00000 0.00040 0.00040 -3.14130 D28 1.04759 0.00000 0.00000 -0.00101 -0.00101 1.04658 D29 -3.14123 0.00000 0.00000 -0.00096 -0.00096 3.14099 D30 -1.04684 0.00000 0.00000 -0.00097 -0.00097 -1.04781 D31 -3.14118 0.00000 0.00000 -0.00103 -0.00103 3.14098 D32 -1.04681 0.00000 0.00000 -0.00098 -0.00098 -1.04779 D33 1.04757 0.00000 0.00000 -0.00098 -0.00098 1.04659 D34 -1.04678 -0.00001 0.00000 -0.00105 -0.00105 -1.04783 D35 1.04758 0.00000 0.00000 -0.00100 -0.00100 1.04658 D36 -3.14122 0.00000 0.00000 -0.00101 -0.00101 3.14096 Item Value Threshold Converged? Maximum Force 0.000075 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.001657 0.001800 YES RMS Displacement 0.000429 0.001200 YES Predicted change in Energy=-5.362713D-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) 1.5096 -DE/DX = -0.0001 ! ! R5 R(5,6) 1.0902 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0902 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0902 -DE/DX = 0.0 ! ! R8 R(5,17) 1.5095 -DE/DX = -0.0001 ! ! R9 R(9,10) 1.0902 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0902 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0902 -DE/DX = 0.0 ! ! R12 R(9,17) 1.5095 -DE/DX = -0.0001 ! ! R13 R(13,14) 1.0902 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0902 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0902 -DE/DX = 0.0 ! ! R16 R(13,17) 1.5096 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 110.0506 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.0503 -DE/DX = 0.0 ! ! A3 A(2,1,17) 108.8889 -DE/DX = 0.0 ! ! A4 A(3,1,4) 110.0482 -DE/DX = 0.0 ! ! A5 A(3,1,17) 108.8857 -DE/DX = 0.0 ! ! A6 A(4,1,17) 108.8846 -DE/DX = 0.0 ! ! A7 A(6,5,7) 110.0504 -DE/DX = 0.0 ! ! A8 A(6,5,8) 110.0494 -DE/DX = 0.0 ! ! A9 A(6,5,17) 108.8874 -DE/DX = 0.0 ! ! A10 A(7,5,8) 110.0492 -DE/DX = 0.0 ! ! A11 A(7,5,17) 108.8856 -DE/DX = 0.0 ! ! A12 A(8,5,17) 108.8862 -DE/DX = 0.0 ! ! A13 A(10,9,11) 110.0506 -DE/DX = 0.0 ! ! A14 A(10,9,12) 110.0485 -DE/DX = 0.0 ! ! A15 A(10,9,17) 108.8856 -DE/DX = 0.0 ! ! A16 A(11,9,12) 110.0494 -DE/DX = 0.0 ! ! A17 A(11,9,17) 108.8874 -DE/DX = 0.0 ! ! A18 A(12,9,17) 108.8867 -DE/DX = 0.0 ! ! A19 A(14,13,15) 110.0505 -DE/DX = 0.0 ! ! A20 A(14,13,16) 110.0489 -DE/DX = 0.0 ! ! A21 A(14,13,17) 108.886 -DE/DX = 0.0 ! ! A22 A(15,13,16) 110.0491 -DE/DX = 0.0 ! ! A23 A(15,13,17) 108.8871 -DE/DX = 0.0 ! ! A24 A(16,13,17) 108.8865 -DE/DX = 0.0 ! ! A25 A(1,17,5) 109.4694 -DE/DX = 0.0 ! ! A26 A(1,17,9) 109.4724 -DE/DX = 0.0 ! ! A27 A(1,17,13) 109.4713 -DE/DX = 0.0 ! ! A28 A(5,17,9) 109.4699 -DE/DX = 0.0 ! ! A29 A(5,17,13) 109.4716 -DE/DX = 0.0 ! ! A30 A(9,17,13) 109.4726 -DE/DX = 0.0 ! ! D1 D(2,1,17,5) 180.0013 -DE/DX = 0.0 ! ! D2 D(2,1,17,9) 60.0033 -DE/DX = 0.0 ! ! D3 D(2,1,17,13) -59.9992 -DE/DX = 0.0 ! ! D4 D(3,1,17,5) -59.9965 -DE/DX = 0.0 ! ! D5 D(3,1,17,9) 180.0054 -DE/DX = 0.0 ! ! D6 D(3,1,17,13) 60.0029 -DE/DX = 0.0 ! ! D7 D(4,1,17,5) 60.0002 -DE/DX = 0.0 ! ! D8 D(4,1,17,9) -59.9979 -DE/DX = 0.0 ! ! D9 D(4,1,17,13) 179.9996 -DE/DX = 0.0 ! ! D10 D(6,5,17,1) 59.9944 -DE/DX = 0.0 ! ! D11 D(6,5,17,9) -180.006 -DE/DX = 0.0 ! ! D12 D(6,5,17,13) -60.0049 -DE/DX = 0.0 ! ! D13 D(7,5,17,1) -180.0046 -DE/DX = 0.0 ! ! D14 D(7,5,17,9) -60.005 -DE/DX = 0.0 ! ! D15 D(7,5,17,13) 59.9962 -DE/DX = 0.0 ! ! D16 D(8,5,17,1) -60.0057 -DE/DX = 0.0 ! ! D17 D(8,5,17,9) 59.9939 -DE/DX = 0.0 ! ! D18 D(8,5,17,13) -180.0049 -DE/DX = 0.0 ! ! D19 D(10,9,17,1) -180.0094 -DE/DX = 0.0 ! ! D20 D(10,9,17,5) 59.9929 -DE/DX = 0.0 ! ! D21 D(10,9,17,13) -60.0077 -DE/DX = 0.0 ! ! D22 D(11,9,17,1) -60.0081 -DE/DX = 0.0 ! ! D23 D(11,9,17,5) -180.0059 -DE/DX = 0.0 ! ! D24 D(11,9,17,13) 59.9936 -DE/DX = 0.0 ! ! D25 D(12,9,17,1) 59.9923 -DE/DX = 0.0 ! ! D26 D(12,9,17,5) -60.0055 -DE/DX = 0.0 ! ! D27 D(12,9,17,13) -180.0061 -DE/DX = 0.0 ! ! D28 D(14,13,17,1) 60.0227 -DE/DX = 0.0 ! ! D29 D(14,13,17,5) 180.0208 -DE/DX = 0.0 ! ! D30 D(14,13,17,9) -59.9797 -DE/DX = 0.0 ! ! D31 D(15,13,17,1) 180.0239 -DE/DX = 0.0 ! ! D32 D(15,13,17,5) -59.978 -DE/DX = 0.0 ! ! D33 D(15,13,17,9) 60.0215 -DE/DX = 0.0 ! ! D34 D(16,13,17,1) -59.9763 -DE/DX = 0.0 ! ! D35 D(16,13,17,5) 60.0218 -DE/DX = 0.0 ! ! D36 D(16,13,17,9) 180.0213 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.244284 1.305561 -0.717349 2 1 0 -0.644299 1.093850 -1.709157 3 1 0 -0.959906 1.894874 -0.143673 4 1 0 0.700081 1.843599 -0.802237 5 6 0 0.554517 0.278123 1.376170 6 1 0 -0.167352 0.875548 1.933403 7 1 0 0.727154 -0.670268 1.885354 8 1 0 1.492666 0.824141 1.274877 9 6 0 0.990113 -0.827186 -0.783705 10 1 0 1.159517 -1.766865 -0.257568 11 1 0 0.580463 -1.022413 -1.774961 12 1 0 1.924766 -0.272389 -0.868178 13 6 0 -1.300352 -0.756496 0.124883 14 1 0 -1.691886 -0.952482 -0.873521 15 1 0 -1.113230 -1.696621 0.644180 16 1 0 -2.007898 -0.150896 0.691577 17 7 0 -0.000006 -0.000013 -0.000012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090191 0.000000 3 H 1.090188 1.786613 0.000000 4 H 1.090191 1.786613 1.786587 0.000000 5 C 2.465063 3.409078 2.686500 2.686515 0.000000 6 H 2.686506 3.680133 2.445693 3.028744 1.090193 7 H 3.409055 4.232435 3.680092 3.680137 1.090191 8 H 2.686582 3.680193 3.028839 2.445790 1.090192 9 C 2.465106 2.686660 3.409080 2.686551 2.465058 10 H 3.409085 3.680293 4.232406 3.680108 2.686466 11 H 2.686673 2.446005 3.680272 3.028948 3.409061 12 H 2.686532 3.028853 3.680118 2.445732 2.686586 13 C 2.465099 2.686613 2.686594 3.409073 2.465095 14 H 2.686764 2.446058 3.029176 3.680307 3.409080 15 H 3.409094 3.680329 3.680089 4.232420 2.686411 16 H 2.686387 3.028584 2.445630 3.680033 2.686763 17 N 1.509559 2.129044 2.129001 2.128988 1.509547 6 7 8 9 10 6 H 0.000000 7 H 1.786616 0.000000 8 H 1.786605 1.786603 0.000000 9 C 3.409062 2.686568 2.686485 0.000000 10 H 3.680120 2.445726 3.028645 1.090190 0.000000 11 H 4.232428 3.680140 3.680134 1.090190 1.786615 12 H 3.680159 3.028947 2.445766 1.090189 1.786591 13 C 2.686634 2.686536 3.409083 2.465108 2.686647 14 H 3.680315 3.680053 4.232419 2.686426 3.028715 15 H 3.028669 2.445593 3.680043 2.686787 2.446112 16 H 2.446084 3.029086 3.680338 3.409090 3.680319 17 N 2.129015 2.128992 2.129000 1.509545 2.128989 11 12 13 14 15 11 H 0.000000 12 H 1.786601 0.000000 13 C 2.686556 3.409093 0.000000 14 H 2.445619 3.680044 1.090193 0.000000 15 H 3.029092 3.680365 1.090192 1.786617 0.000000 16 H 3.680077 4.232427 1.090190 1.786599 1.786601 17 N 2.129012 2.129002 1.509558 2.129008 2.129021 16 17 16 H 0.000000 17 N 2.129012 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 6 0 0.272042 -1.302450 -0.713002 2 1 0 0.665470 -1.085564 -1.706326 3 1 0 1.001642 -1.873537 -0.138501 4 1 0 -0.660247 -1.861707 -0.794151 5 6 0 -0.545726 -0.285295 1.378214 6 1 0 0.190272 -0.864414 1.936291 7 1 0 -0.738549 0.660898 1.884232 8 1 0 -1.471651 -0.852453 1.280678 9 6 0 -1.009699 0.802003 -0.784890 10 1 0 -1.199066 1.739622 -0.261894 11 1 0 -0.606270 1.002626 -1.777619 12 1 0 -1.931904 0.226209 -0.865581 13 6 0 1.283389 0.785740 0.119677 14 1 0 1.668677 0.986691 -0.880169 15 1 0 1.076287 1.723385 0.635865 16 1 0 2.005266 0.198164 0.687271 17 7 0 0.000006 0.000013 -0.000012 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6168589 4.6168309 4.6167333 1|1| IMPERIAL COLLEGE-SKCH-135-047|FOpt|RB3LYP|6-31G(d,p)|C4H12N1(1+)| YH1817|16-May-2019|0||# opt b3lyp/6-31g(d,p) geom=connectivity integra l=grid=ultrafine||yh17_n_opt||1,1|C,-0.244284,1.305561,-0.717349|H,-0. 644299,1.09385,-1.709157|H,-0.959906,1.894874,-0.143673|H,0.700081,1.8 43599,-0.802237|C,0.554517,0.278123,1.37617|H,-0.167352,0.875548,1.933 403|H,0.727154,-0.670268,1.885354|H,1.492666,0.824141,1.274877|C,0.990 113,-0.827186,-0.783705|H,1.159517,-1.766865,-0.257568|H,0.580463,-1.0 22413,-1.774961|H,1.924766,-0.272389,-0.868178|C,-1.300352,-0.756496,0 .124883|H,-1.691886,-0.952482,-0.873521|H,-1.11323,-1.696621,0.64418|H ,-2.007898,-0.150896,0.691577|N,-0.000006,-0.000013,-0.000012||Version =EM64W-G09RevD.01|State=1-A|HF=-214.1812749|RMSD=3.388e-009|RMSF=2.005 e-005|Dipole=-0.0000034,0.0000127,0.0000004|Quadrupole=0.0001034,-0.00 00098,-0.0000936,-0.0000253,0.0000168,-0.0000172|PG=C01 [X(C4H12N1)]|| @ I WISH TO HAVE NO CONNECTION WITH ANY SHIP THAT DOES NOT SAIL FAST, FOR I INTEND TO GO IN HARM'S WAY. -- JOHN PAUL JONES, USN 1747-1792 Job cpu time: 0 days 0 hours 0 minutes 36.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu May 16 16:18:39 2019.