Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/73473/Gau-26223.inp -scrdir=/home/scan-user-1/run/73473/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 26227. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 28-Feb-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3930144.cx1b/rwf ----------------------------------- # opt b3lyp/3-21g geom=connectivity ----------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-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)3(CH2OH]+ Optimisation ----------------------------- Charge = 1 Multiplicity = 1 Symbolic Z-Matrix: C 1.28939 -0.19667 -0.75971 H 2.12371 0.08927 -0.11893 H 1.37682 -1.24628 -1.04095 H 1.27248 0.42915 -1.65222 C -0.1353 1.45067 0.39445 H -0.14109 2.06277 -0.50765 H -1.06928 1.58211 0.94115 C -1.16493 -0.39418 -0.87521 H -1.05749 -1.44242 -1.15469 H -2.09031 -0.24918 -0.31743 H -1.16433 0.2326 -1.7672 C 0.01084 -0.85989 1.24047 H -0.92414 -0.71157 1.78107 H 0.10982 -1.9045 0.94464 H 0.85448 -0.56679 1.86559 N -0.00001 0.00007 -0.00003 O 0.97267 1.81021 1.22393 H 0.89532 2.73217 1.48008 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) 1.0901 estimate D2E/DX2 ! ! R3 R(1,4) 1.0902 estimate D2E/DX2 ! ! R4 R(1,16) 1.5094 estimate D2E/DX2 ! ! R5 R(5,6) 1.0902 estimate D2E/DX2 ! ! R6 R(5,7) 1.0902 estimate D2E/DX2 ! ! R7 R(5,16) 1.5094 estimate D2E/DX2 ! ! R8 R(5,17) 1.43 estimate D2E/DX2 ! ! R9 R(8,9) 1.0902 estimate D2E/DX2 ! ! R10 R(8,10) 1.0902 estimate D2E/DX2 ! ! R11 R(8,11) 1.0902 estimate D2E/DX2 ! ! R12 R(8,16) 1.5094 estimate D2E/DX2 ! ! R13 R(12,13) 1.0902 estimate D2E/DX2 ! ! R14 R(12,14) 1.0902 estimate D2E/DX2 ! ! R15 R(12,15) 1.0901 estimate D2E/DX2 ! ! R16 R(12,16) 1.5095 estimate D2E/DX2 ! ! R17 R(17,18) 0.96 estimate D2E/DX2 ! ! A1 A(2,1,3) 110.0476 estimate D2E/DX2 ! ! A2 A(2,1,4) 110.0303 estimate D2E/DX2 ! ! A3 A(2,1,16) 108.8893 estimate D2E/DX2 ! ! A4 A(3,1,4) 110.0441 estimate D2E/DX2 ! ! A5 A(3,1,16) 108.895 estimate D2E/DX2 ! ! A6 A(4,1,16) 108.9024 estimate D2E/DX2 ! ! A7 A(6,5,7) 110.0426 estimate D2E/DX2 ! ! A8 A(6,5,16) 108.8941 estimate D2E/DX2 ! ! A9 A(6,5,17) 110.0555 estimate D2E/DX2 ! ! A10 A(7,5,16) 108.8889 estimate D2E/DX2 ! ! A11 A(7,5,17) 110.0352 estimate D2E/DX2 ! ! A12 A(16,5,17) 108.8922 estimate D2E/DX2 ! ! A13 A(9,8,10) 110.0419 estimate D2E/DX2 ! ! A14 A(9,8,11) 110.0604 estimate D2E/DX2 ! ! A15 A(9,8,16) 108.8884 estimate D2E/DX2 ! ! A16 A(10,8,11) 110.037 estimate D2E/DX2 ! ! A17 A(10,8,16) 108.8869 estimate D2E/DX2 ! ! A18 A(11,8,16) 108.8939 estimate D2E/DX2 ! ! A19 A(13,12,14) 110.0475 estimate D2E/DX2 ! ! A20 A(13,12,15) 110.0469 estimate D2E/DX2 ! ! A21 A(13,12,16) 108.8957 estimate D2E/DX2 ! ! A22 A(14,12,15) 110.0582 estimate D2E/DX2 ! ! A23 A(14,12,16) 108.8766 estimate D2E/DX2 ! ! A24 A(15,12,16) 108.8833 estimate D2E/DX2 ! ! A25 A(1,16,5) 109.4734 estimate D2E/DX2 ! ! A26 A(1,16,8) 109.4752 estimate D2E/DX2 ! ! A27 A(1,16,12) 109.464 estimate D2E/DX2 ! ! A28 A(5,16,8) 109.4739 estimate D2E/DX2 ! ! A29 A(5,16,12) 109.4748 estimate D2E/DX2 ! ! A30 A(8,16,12) 109.466 estimate D2E/DX2 ! ! A31 A(5,17,18) 109.5 estimate D2E/DX2 ! ! D1 D(2,1,16,5) 60.0731 estimate D2E/DX2 ! ! D2 D(2,1,16,8) -179.9199 estimate D2E/DX2 ! ! D3 D(2,1,16,12) -59.9283 estimate D2E/DX2 ! ! D4 D(3,1,16,5) -179.9226 estimate D2E/DX2 ! ! D5 D(3,1,16,8) -59.9156 estimate D2E/DX2 ! ! D6 D(3,1,16,12) 60.076 estimate D2E/DX2 ! ! D7 D(4,1,16,5) -59.9146 estimate D2E/DX2 ! ! D8 D(4,1,16,8) 60.0924 estimate D2E/DX2 ! ! D9 D(4,1,16,12) -179.916 estimate D2E/DX2 ! ! D10 D(6,5,16,1) 59.9479 estimate D2E/DX2 ! ! D11 D(6,5,16,8) -60.0599 estimate D2E/DX2 ! ! D12 D(6,5,16,12) 179.9427 estimate D2E/DX2 ! ! D13 D(7,5,16,1) 179.9453 estimate D2E/DX2 ! ! D14 D(7,5,16,8) 59.9375 estimate D2E/DX2 ! ! D15 D(7,5,16,12) -60.0599 estimate D2E/DX2 ! ! D16 D(17,5,16,1) -60.0672 estimate D2E/DX2 ! ! D17 D(17,5,16,8) 179.925 estimate D2E/DX2 ! ! D18 D(17,5,16,12) 59.9275 estimate D2E/DX2 ! ! D19 D(6,5,17,18) 60.7011 estimate D2E/DX2 ! ! D20 D(7,5,17,18) -60.73 estimate D2E/DX2 ! ! D21 D(16,5,17,18) 179.9948 estimate D2E/DX2 ! ! D22 D(9,8,16,1) 59.966 estimate D2E/DX2 ! ! D23 D(9,8,16,5) 179.9728 estimate D2E/DX2 ! ! D24 D(9,8,16,12) -60.0244 estimate D2E/DX2 ! ! D25 D(10,8,16,1) 179.9581 estimate D2E/DX2 ! ! D26 D(10,8,16,5) -60.0352 estimate D2E/DX2 ! ! D27 D(10,8,16,12) 59.9677 estimate D2E/DX2 ! ! D28 D(11,8,16,1) -60.0526 estimate D2E/DX2 ! ! D29 D(11,8,16,5) 59.9542 estimate D2E/DX2 ! ! D30 D(11,8,16,12) 179.957 estimate D2E/DX2 ! ! D31 D(13,12,16,1) -179.9413 estimate D2E/DX2 ! ! D32 D(13,12,16,5) 60.0582 estimate D2E/DX2 ! ! D33 D(13,12,16,8) -59.9441 estimate D2E/DX2 ! ! D34 D(14,12,16,1) -59.9442 estimate D2E/DX2 ! ! D35 D(14,12,16,5) -179.9447 estimate D2E/DX2 ! ! D36 D(14,12,16,8) 60.053 estimate D2E/DX2 ! ! D37 D(15,12,16,1) 60.0585 estimate D2E/DX2 ! ! D38 D(15,12,16,5) -59.9421 estimate D2E/DX2 ! ! D39 D(15,12,16,8) -179.9443 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 97 maximum allowed number of steps= 108. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.289394 -0.196672 -0.759714 2 1 0 2.123713 0.089265 -0.118929 3 1 0 1.376815 -1.246275 -1.040949 4 1 0 1.272478 0.429146 -1.652221 5 6 0 -0.135303 1.450670 0.394451 6 1 0 -0.141092 2.062767 -0.507652 7 1 0 -1.069276 1.582114 0.941145 8 6 0 -1.164926 -0.394175 -0.875212 9 1 0 -1.057489 -1.442419 -1.154693 10 1 0 -2.090310 -0.249182 -0.317430 11 1 0 -1.164330 0.232604 -1.767197 12 6 0 0.010842 -0.859890 1.240474 13 1 0 -0.924140 -0.711567 1.781065 14 1 0 0.109820 -1.904499 0.944636 15 1 0 0.854477 -0.566785 1.865593 16 7 0 -0.000013 0.000066 -0.000025 17 8 0 0.972669 1.810209 1.223926 18 1 0 0.895321 2.732166 1.480077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090162 0.000000 3 H 1.090139 1.786517 0.000000 4 H 1.090185 1.786366 1.786498 0.000000 5 C 2.464872 2.687031 3.408869 2.685931 0.000000 6 H 2.686055 3.029052 3.679430 2.444777 1.090177 7 H 3.408860 3.680697 4.232238 3.679496 1.090164 8 C 2.464961 3.408933 2.685887 2.687478 2.464877 9 H 2.686216 3.679526 2.444841 3.029692 3.408847 10 H 3.408925 4.232250 3.679488 3.681051 2.686694 11 H 2.687017 3.680837 3.028521 2.447423 2.686132 12 C 2.464813 2.685721 2.687018 3.408962 2.464914 13 H 3.408872 3.679771 3.680227 4.232471 2.687049 14 H 2.685680 3.026885 2.445625 3.679856 3.408804 15 H 2.686703 2.445340 3.030269 3.679894 2.685898 16 N 1.509438 2.128921 2.128977 2.129107 1.509360 17 O 2.839492 2.467754 3.825583 3.204597 1.430000 18 H 3.708106 3.324258 4.734490 3.906077 1.970533 6 7 8 9 10 6 H 0.000000 7 H 1.786495 0.000000 8 C 2.686987 2.685893 0.000000 9 H 3.680323 3.679739 1.090169 0.000000 10 H 3.029974 2.445438 1.090174 1.786489 0.000000 11 H 2.446010 3.027429 1.090179 1.786695 1.786444 12 C 3.408952 2.686938 2.464842 2.686540 2.686051 13 H 3.680804 2.446937 2.685986 3.028300 2.444879 14 H 4.232174 3.680591 2.686615 2.446081 3.028772 15 H 3.679401 3.028729 3.408782 3.680282 3.679434 16 N 2.128926 2.128850 1.509437 2.128914 2.128899 17 O 2.074274 2.074014 3.719544 4.512091 3.999839 18 H 2.339511 2.339382 4.423348 5.308732 4.586225 11 12 13 14 15 11 H 0.000000 12 C 3.408909 0.000000 13 H 3.679581 1.090151 0.000000 14 H 3.680313 1.090195 1.786554 0.000000 15 H 4.232230 1.090140 1.786501 1.786660 0.000000 16 N 2.128992 1.509463 2.129017 2.128806 2.128850 17 O 4.000303 2.838101 3.204317 3.823816 2.464915 18 H 4.586366 3.707098 3.906447 4.733114 3.321651 16 17 18 16 N 0.000000 17 O 2.391816 0.000000 18 H 3.233681 0.960000 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 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 -0.432394 -0.876036 -1.225883 2 1 0 0.433994 -1.537555 -1.211139 3 1 0 -1.350964 -1.462927 -1.212090 4 1 0 -0.405397 -0.245121 -2.114545 5 6 0 0.870663 0.824547 -0.007009 6 1 0 0.886530 1.441860 -0.905430 7 1 0 0.886552 1.456717 0.881003 8 6 0 -1.592172 0.924870 -0.006175 9 1 0 -2.501068 0.322912 -0.001600 10 1 0 -1.556909 1.555004 0.882738 11 1 0 -1.557397 1.542766 -0.903663 12 6 0 -0.430967 -0.857525 1.238861 13 1 0 -0.405507 -0.213135 2.117805 14 1 0 -1.348570 -1.446168 1.233477 15 1 0 0.436665 -1.517524 1.234118 16 7 0 -0.396172 0.004030 -0.000087 17 8 0 1.994807 -0.059275 0.000621 18 1 0 2.806044 0.454022 -0.003791 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6077930 2.6666357 2.6633428 Standard basis: 3-21G (6D, 7F) There are 78 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 78 basis functions, 126 primitive gaussians, 78 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.5630443557 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (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) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=5831758. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -287.800745580 A.U. after 12 cycles Convg = 0.7581D-08 -V/T = 2.0088 ********************************************************************** 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.21553 -14.57153 -10.40777 -10.35322 -10.34210 Alpha occ. eigenvalues -- -10.34160 -1.23276 -1.18184 -0.92764 -0.92287 Alpha occ. eigenvalues -- -0.91465 -0.80086 -0.72616 -0.70634 -0.70508 Alpha occ. eigenvalues -- -0.66211 -0.64051 -0.60618 -0.59263 -0.58453 Alpha occ. eigenvalues -- -0.57657 -0.57286 -0.57276 -0.51533 -0.44376 Alpha virt. eigenvalues -- -0.10816 -0.07700 -0.05426 -0.05371 -0.04565 Alpha virt. eigenvalues -- -0.03437 -0.00428 0.00162 0.00704 0.00711 Alpha virt. eigenvalues -- 0.01486 0.01951 0.02981 0.04005 0.05383 Alpha virt. eigenvalues -- 0.06469 0.07205 0.44863 0.45045 0.45512 Alpha virt. eigenvalues -- 0.46245 0.48419 0.51466 0.58894 0.60102 Alpha virt. eigenvalues -- 0.60757 0.74042 0.77574 0.78358 0.80790 Alpha virt. eigenvalues -- 0.81971 0.84846 0.85738 0.86584 0.90785 Alpha virt. eigenvalues -- 0.91274 0.92314 0.94705 0.95356 0.98760 Alpha virt. eigenvalues -- 0.99613 1.23042 1.23707 1.25995 1.28090 Alpha virt. eigenvalues -- 1.47285 1.48184 1.64921 1.79135 1.80128 Alpha virt. eigenvalues -- 1.82247 2.57200 2.90478 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.375152 0.353385 0.360228 0.360543 -0.062075 -0.004128 2 H 0.353385 0.404098 -0.018691 -0.019183 -0.002483 -0.000133 3 H 0.360228 -0.018691 0.436464 -0.021357 0.003135 -0.000076 4 H 0.360543 -0.019183 -0.021357 0.439378 -0.001498 0.003408 5 C -0.062075 -0.002483 0.003135 -0.001498 5.081234 0.338291 6 H -0.004128 -0.000133 -0.000076 0.003408 0.338291 0.514118 7 H 0.003605 0.000262 -0.000047 -0.000072 0.338314 -0.040349 8 C -0.066293 0.002684 -0.001653 -0.001407 -0.063079 0.000140 9 H -0.001224 0.000006 0.002517 -0.000210 0.002728 -0.000044 10 H 0.003106 -0.000075 0.000009 -0.000020 -0.001218 -0.000435 11 H -0.001290 -0.000018 -0.000233 0.002622 -0.001216 0.003235 12 C -0.066426 -0.001331 -0.001476 0.002964 -0.062043 0.003602 13 H 0.002964 0.000011 0.000004 -0.000088 -0.001488 -0.000072 14 H -0.001482 -0.000209 0.002405 0.000005 0.003136 -0.000046 15 H -0.001324 0.002799 -0.000206 0.000010 -0.002508 0.000264 16 N 0.171506 -0.025617 -0.025289 -0.025821 0.153255 -0.032356 17 O -0.001344 0.011674 0.000095 -0.000394 0.258206 -0.035785 18 H 0.000137 -0.000265 -0.000001 -0.000008 -0.036939 -0.001001 7 8 9 10 11 12 1 C 0.003605 -0.066293 -0.001224 0.003106 -0.001290 -0.066426 2 H 0.000262 0.002684 0.000006 -0.000075 -0.000018 -0.001331 3 H -0.000047 -0.001653 0.002517 0.000009 -0.000233 -0.001476 4 H -0.000072 -0.001407 -0.000210 -0.000020 0.002622 0.002964 5 C 0.338314 -0.063079 0.002728 -0.001218 -0.001216 -0.062043 6 H -0.040349 0.000140 -0.000044 -0.000435 0.003235 0.003602 7 H 0.514137 0.000148 -0.000043 0.003236 -0.000438 -0.004116 8 C 0.000148 5.355817 0.362340 0.359562 0.359579 -0.066329 9 H -0.000043 0.362340 0.419587 -0.019773 -0.019755 -0.001218 10 H 0.003236 0.359562 -0.019773 0.432763 -0.020834 -0.001299 11 H -0.000438 0.359579 -0.019755 -0.020834 0.432742 0.003107 12 C -0.004116 -0.066329 -0.001218 -0.001299 0.003107 5.375318 13 H 0.003393 -0.001415 -0.000211 0.002638 -0.000019 0.360553 14 H -0.000077 -0.001645 0.002509 -0.000233 0.000009 0.360217 15 H -0.000130 0.002683 0.000005 -0.000018 -0.000075 0.353305 16 N -0.032373 0.181289 -0.023884 -0.026030 -0.026026 0.171457 17 O -0.035820 0.000949 -0.000015 -0.000007 -0.000007 -0.001397 18 H -0.000998 -0.000087 0.000001 -0.000001 -0.000001 0.000140 13 14 15 16 17 18 1 C 0.002964 -0.001482 -0.001324 0.171506 -0.001344 0.000137 2 H 0.000011 -0.000209 0.002799 -0.025617 0.011674 -0.000265 3 H 0.000004 0.002405 -0.000206 -0.025289 0.000095 -0.000001 4 H -0.000088 0.000005 0.000010 -0.025821 -0.000394 -0.000008 5 C -0.001488 0.003136 -0.002508 0.153255 0.258206 -0.036939 6 H -0.000072 -0.000046 0.000264 -0.032356 -0.035785 -0.001001 7 H 0.003393 -0.000077 -0.000130 -0.032373 -0.035820 -0.000998 8 C -0.001415 -0.001645 0.002683 0.181289 0.000949 -0.000087 9 H -0.000211 0.002509 0.000005 -0.023884 -0.000015 0.000001 10 H 0.002638 -0.000233 -0.000018 -0.026030 -0.000007 -0.000001 11 H -0.000019 0.000009 -0.000075 -0.026026 -0.000007 -0.000001 12 C 0.360553 0.360217 0.353305 0.171457 -0.001397 0.000140 13 H 0.439385 -0.021367 -0.019163 -0.025831 -0.000394 -0.000008 14 H -0.021367 0.436531 -0.018673 -0.025303 0.000096 -0.000001 15 H -0.019163 -0.018673 0.404006 -0.025630 0.011779 -0.000268 16 N -0.025831 -0.025303 -0.025630 7.228393 -0.031979 0.002929 17 O -0.000394 0.000096 0.011779 -0.031979 8.113690 0.265831 18 H -0.000008 -0.000001 -0.000268 0.002929 0.265831 0.369007 Mulliken atomic charges: 1 1 C -0.425041 2 H 0.293089 3 H 0.264174 4 H 0.261128 5 C 0.056249 6 H 0.251369 7 H 0.251368 8 C -0.423283 9 H 0.276684 10 H 0.268629 11 H 0.268619 12 C -0.425026 13 H 0.261107 14 H 0.264129 15 H 0.293144 16 N -0.582691 17 O -0.555179 18 H 0.401532 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.393350 5 C 0.558986 8 C 0.390649 12 C 0.393354 16 N -0.582691 17 O -0.153647 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 609.9373 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0686 Y= 1.6288 Z= -0.0144 Tot= 1.9480 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.8331 YY= -30.3957 ZZ= -31.4481 XY= 3.8925 XZ= -0.0338 YZ= -0.0078 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.0592 YY= -1.5034 ZZ= -2.5558 XY= 3.8925 XZ= -0.0338 YZ= -0.0078 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 22.8907 YYY= 0.0237 ZZZ= 0.0204 XYY= 1.3697 XXY= 10.8547 XXZ= -0.0896 XZZ= -0.0927 YZZ= -1.0673 YYZ= -0.0187 XYZ= -0.0199 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -242.6609 YYYY= -182.2563 ZZZZ= -174.3018 XXXY= 25.8090 XXXZ= -0.2170 YYYX= 0.3515 YYYZ= 0.1370 ZZZX= -0.0227 ZZZY= -0.0774 XXYY= -76.9790 XXZZ= -91.3254 YYZZ= -54.6059 XXYZ= -0.1089 YYXZ= 0.0111 ZZXY= 0.7816 N-N= 2.845630443557D+02 E-N=-1.227762126846D+03 KE= 2.852782750360D+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 0.014444985 -0.001765413 -0.004700926 2 1 -0.002226553 0.002312996 0.000888978 3 1 -0.001329808 -0.000653837 -0.000026638 4 1 -0.000628062 0.000580631 -0.000662427 5 6 -0.000474160 0.028025279 0.009059269 6 1 -0.004379512 -0.004719593 -0.008403904 7 1 -0.007804797 -0.006476529 -0.003115269 8 6 -0.008957583 0.001650980 -0.005174987 9 1 0.000928207 -0.000085382 0.000550091 10 1 -0.000914156 -0.000204039 0.000572843 11 1 0.000132336 0.000306493 -0.001053486 12 6 0.003209163 -0.007640033 0.012810341 13 1 -0.001005559 0.000386678 -0.000034936 14 1 -0.000462153 -0.000169410 -0.001362599 15 1 -0.000929787 0.002978016 -0.001145983 16 7 0.003805188 0.000962556 0.002765237 17 8 0.007334148 -0.044837879 -0.010218322 18 1 -0.000741896 0.029348484 0.009252719 ------------------------------------------------------------------- Cartesian Forces: Max 0.044837879 RMS 0.009467593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.030716235 RMS 0.005729741 Search for a local minimum. Step number 1 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00244 0.00244 0.00244 0.00245 0.01295 Eigenvalues --- 0.04744 0.04745 0.04746 0.05245 0.05830 Eigenvalues --- 0.05831 0.05832 0.05832 0.05833 0.05833 Eigenvalues --- 0.05923 0.11089 0.13643 0.14390 0.14391 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22092 0.31404 0.31407 0.31407 0.31415 Eigenvalues --- 0.34790 0.34791 0.34792 0.34792 0.34793 Eigenvalues --- 0.34793 0.34794 0.34794 0.34795 0.34797 Eigenvalues --- 0.34797 0.40989 0.55473 RFO step: Lambda=-1.15448719D-02 EMin= 2.43788646D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06495365 RMS(Int)= 0.00315003 Iteration 2 RMS(Cart)= 0.00389703 RMS(Int)= 0.00149531 Iteration 3 RMS(Cart)= 0.00001988 RMS(Int)= 0.00149528 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00149528 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06011 -0.00057 0.00000 -0.00159 -0.00159 2.05851 R2 2.06006 0.00053 0.00000 0.00147 0.00147 2.06153 R3 2.06015 0.00089 0.00000 0.00246 0.00246 2.06261 R4 2.85242 0.01097 0.00000 0.03369 0.03369 2.88611 R5 2.06014 0.00433 0.00000 0.01204 0.01204 2.07218 R6 2.06011 0.00434 0.00000 0.01209 0.01209 2.07220 R7 2.85228 0.00094 0.00000 0.00288 0.00288 2.85516 R8 2.70231 0.00065 0.00000 0.00154 0.00154 2.70384 R9 2.06012 0.00004 0.00000 0.00010 0.00010 2.06022 R10 2.06013 0.00104 0.00000 0.00289 0.00289 2.06302 R11 2.06014 0.00104 0.00000 0.00288 0.00288 2.06302 R12 2.85242 0.00932 0.00000 0.02863 0.02863 2.88106 R13 2.06009 0.00090 0.00000 0.00250 0.00250 2.06258 R14 2.06017 0.00049 0.00000 0.00136 0.00136 2.06153 R15 2.06007 -0.00057 0.00000 -0.00160 -0.00160 2.05847 R16 2.85247 0.01098 0.00000 0.03371 0.03371 2.88618 R17 1.81414 0.03072 0.00000 0.05424 0.05424 1.86838 A1 1.92069 0.00271 0.00000 0.01962 0.01960 1.94029 A2 1.92039 0.00114 0.00000 0.00179 0.00165 1.92204 A3 1.90048 -0.00348 0.00000 -0.02083 -0.02090 1.87958 A4 1.92063 0.00076 0.00000 0.00549 0.00548 1.92612 A5 1.90058 -0.00093 0.00000 -0.00304 -0.00305 1.89753 A6 1.90071 -0.00030 0.00000 -0.00362 -0.00369 1.89702 A7 1.92061 -0.00033 0.00000 0.01656 0.01094 1.93154 A8 1.90056 -0.00086 0.00000 -0.03722 -0.03540 1.86516 A9 1.92083 0.01494 0.00000 0.08959 0.08369 2.00452 A10 1.90047 -0.00087 0.00000 -0.03705 -0.03520 1.86527 A11 1.92048 0.01497 0.00000 0.09011 0.08425 2.00473 A12 1.90053 -0.02851 0.00000 -0.12635 -0.12597 1.77455 A13 1.92059 0.00042 0.00000 0.00073 0.00072 1.92132 A14 1.92092 0.00041 0.00000 0.00050 0.00050 1.92141 A15 1.90046 -0.00183 0.00000 -0.01243 -0.01243 1.88803 A16 1.92051 0.00009 0.00000 0.00412 0.00409 1.92460 A17 1.90043 0.00045 0.00000 0.00352 0.00350 1.90394 A18 1.90056 0.00045 0.00000 0.00345 0.00343 1.90399 A19 1.92069 0.00074 0.00000 0.00545 0.00544 1.92614 A20 1.92068 0.00112 0.00000 0.00163 0.00149 1.92217 A21 1.90059 -0.00028 0.00000 -0.00348 -0.00354 1.89704 A22 1.92088 0.00270 0.00000 0.01951 0.01950 1.94038 A23 1.90026 -0.00090 0.00000 -0.00282 -0.00283 1.89743 A24 1.90037 -0.00349 0.00000 -0.02088 -0.02096 1.87941 A25 1.91067 -0.00088 0.00000 -0.01727 -0.01734 1.89333 A26 1.91070 0.00131 0.00000 0.02002 0.01989 1.93060 A27 1.91051 -0.00034 0.00000 -0.00109 -0.00167 1.90883 A28 1.91068 -0.00055 0.00000 -0.00459 -0.00436 1.90632 A29 1.91070 -0.00089 0.00000 -0.01726 -0.01733 1.89337 A30 1.91054 0.00133 0.00000 0.02020 0.02008 1.93062 A31 1.91114 0.00368 0.00000 0.02147 0.02147 1.93261 D1 1.04847 -0.00134 0.00000 -0.04216 -0.04208 1.00640 D2 -3.14019 -0.00174 0.00000 -0.04610 -0.04608 3.09691 D3 -1.04595 0.00049 0.00000 -0.00977 -0.00975 -1.05570 D4 -3.14024 -0.00067 0.00000 -0.03254 -0.03249 3.11045 D5 -1.04572 -0.00107 0.00000 -0.03648 -0.03649 -1.08222 D6 1.04852 0.00116 0.00000 -0.00015 -0.00017 1.04836 D7 -1.04571 -0.00048 0.00000 -0.02984 -0.02983 -1.07554 D8 1.04881 -0.00088 0.00000 -0.03378 -0.03384 1.01497 D9 -3.14013 0.00135 0.00000 0.00255 0.00249 -3.13764 D10 1.04629 0.00145 0.00000 0.02350 0.02442 1.07071 D11 -1.04824 0.00071 0.00000 0.01236 0.01333 -1.03491 D12 3.14059 -0.00004 0.00000 0.00101 0.00201 -3.14058 D13 3.14064 0.00003 0.00000 -0.00046 -0.00146 3.13918 D14 1.04611 -0.00071 0.00000 -0.01159 -0.01255 1.03356 D15 -1.04824 -0.00146 0.00000 -0.02295 -0.02387 -1.07211 D16 -1.04837 0.00077 0.00000 0.01191 0.01187 -1.03650 D17 3.14028 0.00003 0.00000 0.00078 0.00077 3.14106 D18 1.04593 -0.00073 0.00000 -0.01058 -0.01055 1.03539 D19 1.05943 0.00953 0.00000 0.06882 0.07516 1.13460 D20 -1.05994 -0.00952 0.00000 -0.06875 -0.07511 -1.13505 D21 3.14150 -0.00001 0.00000 -0.00026 -0.00025 3.14125 D22 1.04660 0.00060 0.00000 0.01187 0.01199 1.05859 D23 3.14112 0.00000 0.00000 0.00016 0.00016 3.14128 D24 -1.04762 -0.00061 0.00000 -0.01142 -0.01153 -1.05916 D25 3.14086 0.00029 0.00000 0.00747 0.00758 -3.13474 D26 -1.04781 -0.00031 0.00000 -0.00423 -0.00424 -1.05205 D27 1.04663 -0.00091 0.00000 -0.01581 -0.01594 1.03070 D28 -1.04812 0.00093 0.00000 0.01659 0.01671 -1.03141 D29 1.04640 0.00033 0.00000 0.00488 0.00489 1.05129 D30 3.14084 -0.00028 0.00000 -0.00670 -0.00681 3.13403 D31 -3.14057 -0.00136 0.00000 -0.00313 -0.00307 3.13954 D32 1.04821 0.00047 0.00000 0.02926 0.02926 1.07747 D33 -1.04622 0.00086 0.00000 0.03308 0.03314 -1.01308 D34 -1.04622 -0.00116 0.00000 -0.00026 -0.00025 -1.04647 D35 -3.14063 0.00067 0.00000 0.03213 0.03208 -3.10855 D36 1.04812 0.00106 0.00000 0.03595 0.03597 1.08409 D37 1.04822 -0.00049 0.00000 0.00934 0.00932 1.05754 D38 -1.04619 0.00134 0.00000 0.04173 0.04165 -1.00454 D39 -3.14062 0.00173 0.00000 0.04555 0.04554 -3.09508 Item Value Threshold Converged? Maximum Force 0.030716 0.000450 NO RMS Force 0.005730 0.000300 NO Maximum Displacement 0.279795 0.001800 NO RMS Displacement 0.066935 0.001200 NO Predicted change in Energy=-6.334001D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.303622 -0.161987 -0.756039 2 1 0 2.102880 0.180787 -0.100061 3 1 0 1.427666 -1.215421 -1.010964 4 1 0 1.273794 0.446837 -1.661462 5 6 0 -0.161930 1.461742 0.381418 6 1 0 -0.179632 2.040224 -0.549960 7 1 0 -1.116418 1.554915 0.913127 8 6 0 -1.191241 -0.393735 -0.892069 9 1 0 -1.069298 -1.442824 -1.162479 10 1 0 -2.120606 -0.255462 -0.336208 11 1 0 -1.191527 0.227330 -1.789899 12 6 0 0.010691 -0.832888 1.266473 13 1 0 -0.936097 -0.701017 1.793268 14 1 0 0.149479 -1.879422 0.991518 15 1 0 0.835171 -0.475073 1.881910 16 7 0 -0.016615 0.009029 -0.007530 17 8 0 1.000152 1.662148 1.191743 18 1 0 1.038562 2.592360 1.524557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089318 0.000000 3 H 1.090916 1.798626 0.000000 4 H 1.091488 1.787775 1.791627 0.000000 5 C 2.465390 2.646135 3.410681 2.695309 0.000000 6 H 2.663126 2.978217 3.659939 2.426265 1.096549 7 H 3.404477 3.643989 4.224838 3.683674 1.096560 8 C 2.509293 3.436362 2.747359 2.715681 2.474680 9 H 2.726993 3.718543 2.511872 3.051211 3.412249 10 H 3.451135 4.252518 3.737252 3.710993 2.701886 11 H 2.728773 3.702814 3.090056 2.478404 2.701566 12 C 2.492456 2.696703 2.709405 3.435976 2.465451 13 H 3.435966 3.687500 3.703473 4.258679 2.696327 14 H 2.708429 3.041674 2.466697 3.703224 3.410656 15 H 2.697452 2.442426 3.044321 3.687519 2.645173 16 N 1.527265 2.128455 2.142921 2.142970 1.510884 17 O 2.685780 2.253707 3.648985 3.113300 1.430812 18 H 3.585778 3.096424 4.591238 3.848288 2.006551 6 7 8 9 10 6 H 0.000000 7 H 1.803806 0.000000 8 C 2.657921 2.657361 0.000000 9 H 3.646685 3.646478 1.090221 0.000000 10 H 3.013841 2.417994 1.091706 1.788240 0.000000 11 H 2.418256 3.012387 1.091705 1.788299 1.791506 12 C 3.404471 2.663988 2.509343 2.727308 2.728449 13 H 3.684746 2.428249 2.714877 3.050322 2.477145 14 H 4.224700 3.661053 2.748217 2.513113 3.090855 15 H 3.642874 2.977934 3.436265 3.719120 3.702012 16 N 2.108686 2.108777 1.524590 2.133056 2.145871 17 O 2.137372 2.137521 3.656656 4.412011 3.968752 18 H 2.468293 2.468619 4.441719 5.286394 4.642508 11 12 13 14 15 11 H 0.000000 12 C 3.451203 0.000000 13 H 3.710278 1.091472 0.000000 14 H 3.738045 1.090915 1.791625 0.000000 15 H 4.252418 1.089294 1.787820 1.798657 0.000000 16 N 2.145906 1.527303 2.143009 2.142879 2.128351 17 O 3.968923 2.685111 3.113750 3.647801 2.251946 18 H 4.642444 3.585450 3.849392 4.590364 3.094869 16 17 18 16 N 0.000000 17 O 2.281419 0.000000 18 H 3.183440 0.988704 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 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 -0.313556 -1.241489 0.890379 2 1 0 0.637689 -1.213512 1.420439 3 1 0 -1.153200 -1.225184 1.586676 4 1 0 -0.363824 -2.127986 0.255601 5 6 0 0.801473 -0.005322 -0.928067 6 1 0 0.721055 -0.910880 -1.541188 7 1 0 0.720929 0.892894 -1.551896 8 6 0 -1.670816 -0.004018 -0.819317 9 1 0 -2.516417 -0.000399 -0.131184 10 1 0 -1.694803 0.888587 -1.447413 11 1 0 -1.695002 -0.902896 -1.438390 12 6 0 -0.312836 1.250931 0.877089 13 1 0 -0.364560 2.130633 0.233071 14 1 0 -1.151433 1.241484 1.574772 15 1 0 0.639235 1.228870 1.405896 16 7 0 -0.387648 0.000028 0.003991 17 8 0 1.893758 0.000071 -0.003886 18 1 0 2.758208 -0.002988 -0.483732 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5394692 2.7595045 2.7571795 Standard basis: 3-21G (6D, 7F) There are 78 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 78 basis functions, 126 primitive gaussians, 78 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 285.4514103540 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=5831758. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -287.805237336 A.U. after 14 cycles Convg = 0.6332D-08 -V/T = 2.0093 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 0.005449172 -0.003152964 -0.002463900 2 1 -0.001998804 0.000136717 -0.000530759 3 1 -0.001240754 0.000110033 0.000225304 4 1 -0.001190311 -0.000165913 -0.000203495 5 6 0.002779485 0.005027551 0.003431342 6 1 0.000634759 0.000864033 0.001120780 7 1 0.001010553 0.001044199 0.000576537 8 6 -0.000424787 -0.001553070 -0.000779584 9 1 -0.000090794 -0.000142378 -0.000109034 10 1 0.000621806 0.000015309 0.000765813 11 1 0.000934155 0.000166235 0.000280965 12 6 0.001310520 -0.005303072 0.003955157 13 1 -0.000676599 0.000110799 -0.001001778 14 1 -0.000420322 0.000535135 -0.001064749 15 1 -0.001402590 0.000435611 -0.001452178 16 7 -0.003187077 -0.007521340 -0.004511349 17 8 -0.003430758 0.005556495 -0.000355629 18 1 0.001322344 0.003836621 0.002116557 ------------------------------------------------------------------- Cartesian Forces: Max 0.007521340 RMS 0.002401878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.017245868 RMS 0.002955905 Search for a local minimum. Step number 2 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.49D-03 DEPred=-6.33D-03 R= 7.09D-01 SS= 1.41D+00 RLast= 2.71D-01 DXNew= 5.0454D-01 8.1273D-01 Trust test= 7.09D-01 RLast= 2.71D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00244 0.00244 0.00245 0.00246 0.01295 Eigenvalues --- 0.04556 0.04765 0.05145 0.05797 0.05871 Eigenvalues --- 0.05875 0.05905 0.05977 0.05981 0.06148 Eigenvalues --- 0.06399 0.10625 0.12964 0.14358 0.14389 Eigenvalues --- 0.15401 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16044 Eigenvalues --- 0.25904 0.29786 0.31405 0.31407 0.34533 Eigenvalues --- 0.34739 0.34790 0.34791 0.34792 0.34793 Eigenvalues --- 0.34793 0.34793 0.34795 0.34795 0.34797 Eigenvalues --- 0.39600 0.40994 0.52481 RFO step: Lambda=-1.99702560D-03 EMin= 2.43935567D-03 Quartic linear search produced a step of -0.19018. Iteration 1 RMS(Cart)= 0.04079596 RMS(Int)= 0.00079149 Iteration 2 RMS(Cart)= 0.00084285 RMS(Int)= 0.00029036 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00029035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05851 -0.00175 0.00030 -0.00456 -0.00426 2.05425 R2 2.06153 -0.00030 -0.00028 -0.00018 -0.00046 2.06108 R3 2.06261 0.00011 -0.00047 0.00110 0.00063 2.06325 R4 2.88611 0.00268 -0.00641 0.01849 0.01208 2.89819 R5 2.07218 -0.00051 -0.00229 0.00298 0.00069 2.07287 R6 2.07220 -0.00051 -0.00230 0.00299 0.00069 2.07289 R7 2.85516 0.01725 -0.00055 0.04487 0.04432 2.89948 R8 2.70384 0.00061 -0.00029 0.00173 0.00143 2.70528 R9 2.06022 0.00015 -0.00002 0.00037 0.00035 2.06057 R10 2.06302 -0.00013 -0.00055 0.00069 0.00014 2.06316 R11 2.06302 -0.00013 -0.00055 0.00069 0.00014 2.06316 R12 2.88106 -0.00049 -0.00545 0.00867 0.00322 2.88428 R13 2.06258 0.00012 -0.00047 0.00113 0.00066 2.06324 R14 2.06153 -0.00030 -0.00026 -0.00021 -0.00047 2.06106 R15 2.05847 -0.00174 0.00030 -0.00456 -0.00425 2.05422 R16 2.88618 0.00267 -0.00641 0.01847 0.01205 2.89824 R17 1.86838 0.00437 -0.01032 0.02476 0.01445 1.88282 A1 1.94029 0.00137 -0.00373 0.01613 0.01239 1.95269 A2 1.92204 0.00107 -0.00031 0.00626 0.00594 1.92799 A3 1.87958 -0.00088 0.00397 -0.01062 -0.00666 1.87292 A4 1.92612 0.00082 -0.00104 0.00337 0.00227 1.92839 A5 1.89753 -0.00135 0.00058 -0.00803 -0.00748 1.89005 A6 1.89702 -0.00116 0.00070 -0.00821 -0.00754 1.88948 A7 1.93154 0.00121 -0.00208 -0.00702 -0.00823 1.92331 A8 1.86516 -0.00292 0.00673 -0.01799 -0.01170 1.85346 A9 2.00452 -0.00502 -0.01592 0.01099 -0.00381 2.00071 A10 1.86527 -0.00293 0.00669 -0.01795 -0.01171 1.85356 A11 2.00473 -0.00503 -0.01602 0.01114 -0.00377 2.00096 A12 1.77455 0.01614 0.02396 0.01753 0.04140 1.81595 A13 1.92132 0.00032 -0.00014 0.00195 0.00181 1.92313 A14 1.92141 0.00032 -0.00009 0.00179 0.00169 1.92311 A15 1.88803 0.00059 0.00236 -0.00148 0.00089 1.88892 A16 1.92460 0.00114 -0.00078 0.00701 0.00622 1.93082 A17 1.90394 -0.00121 -0.00067 -0.00476 -0.00543 1.89851 A18 1.90399 -0.00121 -0.00065 -0.00482 -0.00548 1.89851 A19 1.92614 0.00082 -0.00104 0.00336 0.00228 1.92841 A20 1.92217 0.00107 -0.00028 0.00616 0.00588 1.92804 A21 1.89704 -0.00117 0.00067 -0.00818 -0.00754 1.88951 A22 1.94038 0.00136 -0.00371 0.01608 0.01236 1.95274 A23 1.89743 -0.00134 0.00054 -0.00791 -0.00740 1.89002 A24 1.87941 -0.00088 0.00399 -0.01062 -0.00664 1.87278 A25 1.89333 0.00128 0.00330 0.01136 0.01459 1.90792 A26 1.93060 -0.00088 -0.00378 -0.00796 -0.01174 1.91886 A27 1.90883 -0.00015 0.00032 -0.00002 0.00011 1.90895 A28 1.90632 -0.00059 0.00083 -0.00615 -0.00525 1.90107 A29 1.89337 0.00130 0.00330 0.01147 0.01470 1.90806 A30 1.93062 -0.00089 -0.00382 -0.00793 -0.01174 1.91888 A31 1.93261 0.00254 -0.00408 0.02035 0.01627 1.94888 D1 1.00640 0.00064 0.00800 -0.06064 -0.05264 0.95376 D2 3.09691 0.00020 0.00876 -0.06586 -0.05711 3.03980 D3 -1.05570 -0.00158 0.00185 -0.08098 -0.07912 -1.13482 D4 3.11045 0.00100 0.00618 -0.05205 -0.04588 3.06458 D5 -1.08222 0.00056 0.00694 -0.05727 -0.05035 -1.13257 D6 1.04836 -0.00122 0.00003 -0.07238 -0.07236 0.97600 D7 -1.07554 0.00051 0.00567 -0.05753 -0.05184 -1.12738 D8 1.01497 0.00007 0.00644 -0.06275 -0.05631 0.95866 D9 -3.13764 -0.00171 -0.00047 -0.07787 -0.07832 3.06723 D10 1.07071 0.00016 -0.00465 0.00855 0.00359 1.07430 D11 -1.03491 0.00079 -0.00254 0.01502 0.01223 -1.02268 D12 -3.14058 0.00144 -0.00038 0.02140 0.02082 -3.11976 D13 3.13918 -0.00142 0.00028 -0.01793 -0.01746 3.12172 D14 1.03356 -0.00078 0.00239 -0.01146 -0.00882 1.02474 D15 -1.07211 -0.00014 0.00454 -0.00508 -0.00023 -1.07234 D16 -1.03650 -0.00063 -0.00226 -0.00460 -0.00691 -1.04341 D17 3.14106 0.00000 -0.00015 0.00188 0.00173 -3.14039 D18 1.03539 0.00065 0.00201 0.00826 0.01032 1.04571 D19 1.13460 -0.00410 -0.01429 0.00576 -0.00980 1.12479 D20 -1.13505 0.00410 0.01429 -0.00583 0.00972 -1.12533 D21 3.14125 0.00000 0.00005 -0.00009 -0.00005 3.14120 D22 1.05859 -0.00068 -0.00228 -0.00463 -0.00692 1.05167 D23 3.14128 0.00000 -0.00003 0.00063 0.00060 -3.14130 D24 -1.05916 0.00068 0.00219 0.00604 0.00824 -1.05091 D25 -3.13474 -0.00064 -0.00144 -0.00589 -0.00734 3.14110 D26 -1.05205 0.00004 0.00081 -0.00063 0.00018 -1.05187 D27 1.03070 0.00073 0.00303 0.00478 0.00782 1.03852 D28 -1.03141 -0.00072 -0.00318 -0.00314 -0.00633 -1.03773 D29 1.05129 -0.00004 -0.00093 0.00212 0.00119 1.05248 D30 3.13403 0.00065 0.00130 0.00753 0.00884 -3.14032 D31 3.13954 0.00170 0.00058 0.07627 0.07683 -3.06681 D32 1.07747 -0.00051 -0.00556 0.05600 0.05042 1.12789 D33 -1.01308 -0.00007 -0.00630 0.06114 0.05483 -0.95824 D34 -1.04647 0.00121 0.00005 0.07087 0.07092 -0.97555 D35 -3.10855 -0.00100 -0.00610 0.05060 0.04450 -3.06404 D36 1.08409 -0.00056 -0.00684 0.05573 0.04892 1.13301 D37 1.05754 0.00157 -0.00177 0.07948 0.07770 1.13524 D38 -1.00454 -0.00064 -0.00792 0.05921 0.05128 -0.95325 D39 -3.09508 -0.00020 -0.00866 0.06434 0.05570 -3.03939 Item Value Threshold Converged? Maximum Force 0.017246 0.000450 NO RMS Force 0.002956 0.000300 NO Maximum Displacement 0.151382 0.001800 NO RMS Displacement 0.040738 0.001200 NO Predicted change in Energy=-1.290518D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.307669 -0.188606 -0.768545 2 1 0 2.107963 0.196638 -0.141788 3 1 0 1.429371 -1.252643 -0.974908 4 1 0 1.246782 0.376908 -1.700513 5 6 0 -0.147467 1.480542 0.397453 6 1 0 -0.175521 2.049883 -0.539718 7 1 0 -1.107674 1.565295 0.920964 8 6 0 -1.187698 -0.382783 -0.886542 9 1 0 -1.076246 -1.431639 -1.163072 10 1 0 -2.111444 -0.237854 -0.322918 11 1 0 -1.179468 0.245207 -1.779594 12 6 0 0.008848 -0.862916 1.262039 13 1 0 -0.962173 -0.770199 1.752539 14 1 0 0.189214 -1.896651 0.964694 15 1 0 0.797874 -0.483014 1.906072 16 7 0 -0.006259 0.005804 -0.001795 17 8 0 1.001640 1.731102 1.213645 18 1 0 1.023240 2.672468 1.539333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087064 0.000000 3 H 1.090674 1.804159 0.000000 4 H 1.091823 1.789903 1.793119 0.000000 5 C 2.502604 2.650689 3.440943 2.750163 0.000000 6 H 2.695004 2.967686 3.697532 2.483794 1.096916 7 H 3.429941 3.652805 4.239305 3.718584 1.096925 8 C 2.505691 3.428085 2.759260 2.677008 2.490523 9 H 2.717320 3.719340 2.519039 2.992681 3.432006 10 H 3.448383 4.245584 3.740623 3.681492 2.707217 11 H 2.719607 3.673141 3.114019 2.431108 2.707510 12 C 2.502978 2.738552 2.678377 3.441854 2.502746 13 H 3.441845 3.734834 3.659399 4.256630 2.750607 14 H 2.678148 3.047582 2.390563 3.659351 3.441010 15 H 2.738639 2.524280 3.048141 3.734761 2.650500 16 N 1.533659 2.127428 2.142819 2.143239 1.534337 17 O 2.776331 2.327172 3.724977 3.222771 1.431572 18 H 3.686861 3.183163 4.678979 3.976955 2.023644 6 7 8 9 10 6 H 0.000000 7 H 1.799257 0.000000 8 C 2.657565 2.658663 0.000000 9 H 3.649777 3.650453 1.090408 0.000000 10 H 3.004753 2.409594 1.091779 1.789586 0.000000 11 H 2.408746 3.006792 1.091779 1.789572 1.795503 12 C 3.429973 2.694284 2.505724 2.716991 2.720006 13 H 3.718350 2.483389 2.676883 2.991873 2.431407 14 H 4.239271 3.697148 2.759485 2.518931 3.114897 15 H 3.653074 2.965994 3.428007 3.719121 3.673232 16 N 2.120440 2.120521 1.526295 2.135341 2.143430 17 O 2.135793 2.135968 3.697634 4.468705 3.991129 18 H 2.479333 2.479720 4.484159 5.343644 4.665212 11 12 13 14 15 11 H 0.000000 12 C 3.448415 0.000000 13 H 3.681607 1.091819 0.000000 14 H 3.740583 1.090667 1.793122 0.000000 15 H 4.245506 1.087044 1.789919 1.804170 0.000000 16 N 2.143432 1.533682 2.143278 2.142813 2.127329 17 O 3.990563 2.777932 3.225442 3.725937 2.328794 18 H 4.664632 3.688472 3.979859 4.680028 3.184706 16 17 18 16 N 0.000000 17 O 2.338762 0.000000 18 H 3.247467 0.996348 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 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 -0.379733 0.880362 1.256053 2 1 0 0.567262 1.413981 1.268680 3 1 0 -1.229667 1.561900 1.204190 4 1 0 -0.463539 0.230743 2.129581 5 6 0 0.856930 -0.892240 -0.005523 6 1 0 0.787088 -1.521276 0.890390 7 1 0 0.786909 -1.510599 -0.908835 8 6 0 -1.633584 -0.885867 -0.003621 9 1 0 -2.512667 -0.240739 0.000045 10 1 0 -1.622667 -1.502682 -0.904400 11 1 0 -1.621638 -1.511443 0.891081 12 6 0 -0.381720 0.893395 -1.246890 13 1 0 -0.467358 0.252959 -2.126990 14 1 0 -1.231302 1.574643 -1.186338 15 1 0 0.565461 1.426722 -1.255568 16 7 0 -0.390989 0.000429 -0.000012 17 8 0 1.947516 0.035116 0.000075 18 1 0 2.827551 -0.432047 -0.002461 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4911278 2.6859400 2.6803022 Standard basis: 3-21G (6D, 7F) There are 78 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 78 basis functions, 126 primitive gaussians, 78 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 283.2400319189 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=5831758. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -287.806164357 A.U. after 14 cycles Convg = 0.7341D-08 -V/T = 2.0097 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 -0.000057413 0.000873726 -0.000073093 2 1 0.000186052 0.000197816 0.000818289 3 1 -0.000089174 0.000401933 0.000250802 4 1 -0.000216317 -0.000114712 0.000172651 5 6 0.002094832 0.002117564 0.002020389 6 1 0.000906670 0.000031426 0.000719527 7 1 0.001033026 0.000078251 0.000555928 8 6 -0.000007989 0.000678581 0.000229181 9 1 0.000048950 -0.000049837 0.000009384 10 1 0.000239706 -0.000062306 -0.000153856 11 1 -0.000002188 -0.000185517 0.000230047 12 6 -0.000333652 0.000771201 0.000326770 13 1 0.000071762 0.000044306 -0.000289163 14 1 0.000063650 0.000463471 0.000042412 15 1 0.000747184 0.000468483 0.000008909 16 7 -0.000640162 -0.002596451 -0.001300090 17 8 -0.003055389 -0.000614999 -0.002112080 18 1 -0.000989548 -0.002502936 -0.001456005 ------------------------------------------------------------------- Cartesian Forces: Max 0.003055389 RMS 0.000985895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005818748 RMS 0.000948123 Search for a local minimum. Step number 3 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -9.27D-04 DEPred=-1.29D-03 R= 7.18D-01 SS= 1.41D+00 RLast= 2.74D-01 DXNew= 8.4853D-01 8.2083D-01 Trust test= 7.18D-01 RLast= 2.74D-01 DXMaxT set to 8.21D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00244 0.00244 0.00245 0.00251 0.01295 Eigenvalues --- 0.04701 0.04794 0.05327 0.05844 0.05894 Eigenvalues --- 0.05927 0.05958 0.05971 0.06050 0.06051 Eigenvalues --- 0.06826 0.10698 0.13160 0.14330 0.14500 Eigenvalues --- 0.14590 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16037 0.16327 Eigenvalues --- 0.24801 0.30684 0.31406 0.31409 0.34599 Eigenvalues --- 0.34774 0.34791 0.34792 0.34792 0.34793 Eigenvalues --- 0.34793 0.34794 0.34795 0.34795 0.34910 Eigenvalues --- 0.38087 0.47262 0.54350 RFO step: Lambda=-1.62601440D-04 EMin= 2.43950952D-03 Quartic linear search produced a step of -0.18862. Iteration 1 RMS(Cart)= 0.00958127 RMS(Int)= 0.00004294 Iteration 2 RMS(Cart)= 0.00005464 RMS(Int)= 0.00000754 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000754 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05425 0.00068 0.00080 0.00032 0.00112 2.05538 R2 2.06108 -0.00045 0.00009 -0.00117 -0.00108 2.05999 R3 2.06325 -0.00019 -0.00012 -0.00030 -0.00042 2.06283 R4 2.89819 -0.00091 -0.00228 0.00060 -0.00168 2.89652 R5 2.07287 -0.00062 -0.00013 -0.00143 -0.00156 2.07131 R6 2.07289 -0.00063 -0.00013 -0.00146 -0.00159 2.07130 R7 2.89948 -0.00093 -0.00836 0.01048 0.00212 2.90160 R8 2.70528 -0.00582 -0.00027 -0.01075 -0.01102 2.69425 R9 2.06057 0.00005 -0.00007 0.00021 0.00014 2.06071 R10 2.06316 -0.00029 -0.00003 -0.00066 -0.00069 2.06247 R11 2.06316 -0.00029 -0.00003 -0.00067 -0.00070 2.06246 R12 2.88428 -0.00049 -0.00061 -0.00084 -0.00144 2.88283 R13 2.06324 -0.00019 -0.00012 -0.00028 -0.00041 2.06283 R14 2.06106 -0.00044 0.00009 -0.00115 -0.00106 2.06000 R15 2.05422 0.00071 0.00080 0.00040 0.00120 2.05541 R16 2.89824 -0.00091 -0.00227 0.00058 -0.00169 2.89655 R17 1.88282 -0.00286 -0.00272 -0.00081 -0.00354 1.87929 A1 1.95269 0.00023 -0.00234 0.00334 0.00099 1.95368 A2 1.92799 0.00044 -0.00112 0.00418 0.00307 1.93105 A3 1.87292 -0.00071 0.00126 -0.00525 -0.00399 1.86893 A4 1.92839 0.00018 -0.00043 0.00202 0.00160 1.92999 A5 1.89005 -0.00005 0.00141 -0.00252 -0.00111 1.88894 A6 1.88948 -0.00014 0.00142 -0.00234 -0.00091 1.88857 A7 1.92331 0.00008 0.00155 0.00468 0.00621 1.92952 A8 1.85346 0.00125 0.00221 0.00370 0.00590 1.85936 A9 2.00071 0.00037 0.00072 -0.00556 -0.00483 1.99588 A10 1.85356 0.00124 0.00221 0.00346 0.00566 1.85922 A11 2.00096 0.00034 0.00071 -0.00597 -0.00525 1.99571 A12 1.81595 -0.00332 -0.00781 0.00105 -0.00675 1.80921 A13 1.92313 0.00001 -0.00034 0.00053 0.00019 1.92332 A14 1.92311 0.00001 -0.00032 0.00049 0.00017 1.92328 A15 1.88892 -0.00008 -0.00017 0.00008 -0.00009 1.88883 A16 1.93082 0.00000 -0.00117 0.00180 0.00063 1.93145 A17 1.89851 0.00003 0.00102 -0.00147 -0.00045 1.89806 A18 1.89851 0.00002 0.00103 -0.00152 -0.00048 1.89803 A19 1.92841 0.00017 -0.00043 0.00200 0.00158 1.92999 A20 1.92804 0.00044 -0.00111 0.00415 0.00304 1.93109 A21 1.88951 -0.00016 0.00142 -0.00245 -0.00102 1.88849 A22 1.95274 0.00021 -0.00233 0.00321 0.00088 1.95362 A23 1.89002 -0.00002 0.00140 -0.00232 -0.00092 1.88910 A24 1.87278 -0.00069 0.00125 -0.00515 -0.00390 1.86888 A25 1.90792 -0.00075 -0.00275 -0.00528 -0.00806 1.89987 A26 1.91886 0.00030 0.00221 0.00365 0.00587 1.92473 A27 1.90895 0.00023 -0.00002 -0.00078 -0.00084 1.90811 A28 1.90107 0.00066 0.00099 0.00428 0.00528 1.90635 A29 1.90806 -0.00079 -0.00277 -0.00562 -0.00841 1.89965 A30 1.91888 0.00033 0.00221 0.00366 0.00588 1.92476 A31 1.94888 -0.00203 -0.00307 -0.00568 -0.00875 1.94012 D1 0.95376 -0.00054 0.00993 -0.01031 -0.00038 0.95337 D2 3.03980 -0.00001 0.01077 -0.00610 0.00467 3.04447 D3 -1.13482 0.00073 0.01492 0.00021 0.01513 -1.11969 D4 3.06458 -0.00070 0.00865 -0.01075 -0.00209 3.06248 D5 -1.13257 -0.00016 0.00950 -0.00654 0.00296 -1.12961 D6 0.97600 0.00058 0.01365 -0.00023 0.01342 0.98942 D7 -1.12738 -0.00059 0.00978 -0.01110 -0.00132 -1.12870 D8 0.95866 -0.00006 0.01062 -0.00688 0.00373 0.96239 D9 3.06723 0.00068 0.01477 -0.00058 0.01419 3.08142 D10 1.07430 -0.00032 -0.00068 -0.00247 -0.00317 1.07113 D11 -1.02268 -0.00064 -0.00231 -0.00634 -0.00865 -1.03133 D12 -3.11976 -0.00096 -0.00393 -0.01001 -0.01393 -3.13369 D13 3.12172 0.00096 0.00329 0.00630 0.00959 3.13131 D14 1.02474 0.00064 0.00166 0.00243 0.00410 1.02885 D15 -1.07234 0.00032 0.00004 -0.00124 -0.00117 -1.07352 D16 -1.04341 0.00030 0.00130 0.00162 0.00291 -1.04050 D17 -3.14039 -0.00002 -0.00033 -0.00224 -0.00257 3.14022 D18 1.04571 -0.00034 -0.00195 -0.00592 -0.00785 1.03786 D19 1.12479 0.00040 0.00185 -0.00210 -0.00026 1.12454 D20 -1.12533 -0.00041 -0.00183 0.00214 0.00031 -1.12502 D21 3.14120 0.00001 0.00001 0.00026 0.00027 3.14148 D22 1.05167 0.00034 0.00131 0.00125 0.00255 1.05422 D23 -3.14130 0.00001 -0.00011 -0.00038 -0.00050 3.14139 D24 -1.05091 -0.00035 -0.00155 -0.00242 -0.00397 -1.05488 D25 3.14110 0.00032 0.00139 0.00108 0.00247 -3.13962 D26 -1.05187 0.00000 -0.00003 -0.00055 -0.00058 -1.05245 D27 1.03852 -0.00037 -0.00147 -0.00258 -0.00405 1.03446 D28 -1.03773 0.00035 0.00119 0.00148 0.00267 -1.03506 D29 1.05248 0.00003 -0.00022 -0.00014 -0.00037 1.05211 D30 -3.14032 -0.00034 -0.00167 -0.00218 -0.00384 3.13902 D31 -3.06681 -0.00067 -0.01449 -0.00004 -0.01453 -3.08134 D32 1.12789 0.00058 -0.00951 0.01027 0.00076 1.12865 D33 -0.95824 0.00005 -0.01034 0.00626 -0.00408 -0.96232 D34 -0.97555 -0.00056 -0.01338 -0.00037 -0.01375 -0.98930 D35 -3.06404 0.00069 -0.00839 0.00995 0.00155 -3.06249 D36 1.13301 0.00016 -0.00923 0.00593 -0.00329 1.12972 D37 1.13524 -0.00072 -0.01466 -0.00078 -0.01543 1.11980 D38 -0.95325 0.00053 -0.00967 0.00953 -0.00014 -0.95339 D39 -3.03939 0.00001 -0.01051 0.00552 -0.00498 -3.04437 Item Value Threshold Converged? Maximum Force 0.005819 0.000450 NO RMS Force 0.000948 0.000300 NO Maximum Displacement 0.039647 0.001800 NO RMS Displacement 0.009594 0.001200 NO Predicted change in Energy=-1.284452D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.306752 -0.183980 -0.766700 2 1 0 2.100202 0.200878 -0.130051 3 1 0 1.432045 -1.246358 -0.976406 4 1 0 1.248099 0.386215 -1.695694 5 6 0 -0.147114 1.477988 0.396175 6 1 0 -0.166175 2.054984 -0.535560 7 1 0 -1.102582 1.569930 0.925356 8 6 0 -1.191364 -0.388051 -0.890290 9 1 0 -1.078335 -1.436957 -1.166284 10 1 0 -2.114683 -0.244154 -0.326411 11 1 0 -1.183638 0.239455 -1.783234 12 6 0 0.009632 -0.856917 1.262722 13 1 0 -0.958758 -0.758661 1.756854 14 1 0 0.187646 -1.892038 0.970899 15 1 0 0.804622 -0.471113 1.896906 16 7 0 -0.010981 0.002486 -0.006310 17 8 0 1.000167 1.712351 1.209532 18 1 0 1.023113 2.651488 1.535840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087659 0.000000 3 H 1.090101 1.804783 0.000000 4 H 1.091601 1.792112 1.793462 0.000000 5 C 2.495625 2.637870 3.435081 2.741260 0.000000 6 H 2.689963 2.956115 3.694254 2.476060 1.096092 7 H 3.426974 3.639508 4.239400 3.714403 1.096086 8 C 2.509482 3.429170 2.761590 2.683122 2.495506 9 H 2.723648 3.722819 2.524756 3.002754 3.435893 10 H 3.450173 4.242861 3.742484 3.685187 2.712791 11 H 2.722991 3.676698 3.114548 2.437734 2.712595 12 C 2.500784 2.725662 2.681160 3.439680 2.495446 13 H 3.439640 3.719995 3.663945 4.254533 2.740951 14 H 2.681252 3.041424 2.399464 3.664112 3.435033 15 H 2.725689 2.497730 3.041478 3.720008 2.637611 16 N 1.532770 2.124092 2.140799 2.141623 1.535459 17 O 2.756005 2.299808 3.703890 3.203193 1.425738 18 H 3.663608 3.152904 4.655299 3.952833 2.011310 6 7 8 9 10 6 H 0.000000 7 H 1.801780 0.000000 8 C 2.673063 2.671730 0.000000 9 H 3.663810 3.662911 1.090483 0.000000 10 H 3.021004 2.425319 1.091414 1.789464 0.000000 11 H 2.426534 3.018807 1.091408 1.789434 1.795287 12 C 3.426936 2.690802 2.509519 2.724002 2.722780 13 H 3.714828 2.476774 2.683064 3.003185 2.437391 14 H 4.239527 3.694859 2.761823 2.525343 3.114362 15 H 3.638751 2.957566 3.429187 3.723106 3.676546 16 N 2.125309 2.125200 1.525530 2.134662 2.142162 17 O 2.126757 2.126639 3.691036 4.459015 3.986141 18 H 2.461894 2.461918 4.475356 5.332255 4.658164 11 12 13 14 15 11 H 0.000000 12 C 3.450184 0.000000 13 H 3.684974 1.091604 0.000000 14 H 3.742850 1.090104 1.793463 0.000000 15 H 4.242820 1.087678 1.792152 1.804765 0.000000 16 N 2.142134 1.532788 2.141582 2.140937 2.124085 17 O 3.986863 2.754111 3.200445 3.702534 2.297442 18 H 4.658745 3.662054 3.950415 4.654116 3.150991 16 17 18 16 N 0.000000 17 O 2.329020 0.000000 18 H 3.234933 0.994475 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 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 -0.366354 0.894759 1.244702 2 1 0 0.587219 1.417907 1.240693 3 1 0 -1.209168 1.583858 1.188785 4 1 0 -0.450978 0.255724 2.125647 5 6 0 0.849800 -0.898726 0.006750 6 1 0 0.785653 -1.513184 0.912147 7 1 0 0.785732 -1.526329 -0.889585 8 6 0 -1.645567 -0.872429 0.004475 9 1 0 -2.518029 -0.218258 -0.000187 10 1 0 -1.639430 -1.498772 -0.889304 11 1 0 -1.640739 -1.487649 0.905948 12 6 0 -0.364029 0.878705 -1.256029 13 1 0 -0.447113 0.228340 -2.128796 14 1 0 -1.206817 1.568613 -1.210630 15 1 0 0.589621 1.401769 -1.256984 16 7 0 -0.394628 0.000711 0.000008 17 8 0 1.934245 0.026833 -0.000092 18 1 0 2.809380 -0.445509 0.003565 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5048132 2.6988546 2.6947283 Standard basis: 3-21G (6D, 7F) There are 78 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 78 basis functions, 126 primitive gaussians, 78 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 283.7055300682 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=5831758. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -287.806299340 A.U. after 11 cycles Convg = 0.4431D-08 -V/T = 2.0096 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 -0.000107609 0.000312206 -0.000030866 2 1 0.000116169 -0.000008402 -0.000008486 3 1 0.000136256 0.000039031 0.000013114 4 1 0.000014576 -0.000134151 0.000021172 5 6 0.000409153 0.000574958 0.000464003 6 1 0.000021858 -0.000341435 -0.000091637 7 1 0.000018405 -0.000324365 -0.000102185 8 6 0.000509911 0.000481660 0.000471902 9 1 0.000014965 -0.000021876 0.000012481 10 1 0.000024896 -0.000012145 -0.000064160 11 1 -0.000042684 -0.000042225 0.000026035 12 6 -0.000157902 0.000258030 0.000080482 13 1 0.000072758 -0.000116321 -0.000044061 14 1 0.000053538 0.000018023 0.000089382 15 1 0.000011703 -0.000045628 0.000082629 16 7 -0.000914451 -0.000730911 -0.000787000 17 8 -0.000379825 0.001203334 0.000113488 18 1 0.000198283 -0.001109785 -0.000246293 ------------------------------------------------------------------- Cartesian Forces: Max 0.001203334 RMS 0.000357656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001127439 RMS 0.000181501 Search for a local minimum. Step number 4 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.35D-04 DEPred=-1.28D-04 R= 1.05D+00 SS= 1.41D+00 RLast= 5.12D-02 DXNew= 1.3805D+00 1.5353D-01 Trust test= 1.05D+00 RLast= 5.12D-02 DXMaxT set to 8.21D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00244 0.00244 0.00246 0.00251 0.01295 Eigenvalues --- 0.04582 0.04760 0.05123 0.05848 0.05930 Eigenvalues --- 0.05936 0.05973 0.05982 0.06071 0.06077 Eigenvalues --- 0.06720 0.10784 0.13134 0.14350 0.14415 Eigenvalues --- 0.15004 0.15993 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16050 0.17538 Eigenvalues --- 0.25096 0.30397 0.31406 0.31580 0.34592 Eigenvalues --- 0.34742 0.34779 0.34792 0.34792 0.34793 Eigenvalues --- 0.34793 0.34793 0.34795 0.34795 0.34855 Eigenvalues --- 0.37981 0.47485 0.52805 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-5.98060278D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.00119 -0.00119 Iteration 1 RMS(Cart)= 0.00660851 RMS(Int)= 0.00003384 Iteration 2 RMS(Cart)= 0.00003508 RMS(Int)= 0.00000093 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000093 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05538 0.00007 0.00000 0.00024 0.00024 2.05562 R2 2.05999 -0.00002 0.00000 -0.00015 -0.00015 2.05984 R3 2.06283 -0.00009 0.00000 -0.00029 -0.00029 2.06254 R4 2.89652 0.00011 0.00000 0.00023 0.00023 2.89675 R5 2.07131 -0.00010 0.00000 -0.00045 -0.00045 2.07086 R6 2.07130 -0.00009 0.00000 -0.00042 -0.00042 2.07088 R7 2.90160 0.00001 0.00000 0.00067 0.00067 2.90227 R8 2.69425 -0.00020 -0.00001 -0.00115 -0.00116 2.69310 R9 2.06071 0.00001 0.00000 0.00005 0.00006 2.06077 R10 2.06247 -0.00005 0.00000 -0.00021 -0.00021 2.06226 R11 2.06246 -0.00004 0.00000 -0.00018 -0.00018 2.06228 R12 2.88283 -0.00075 0.00000 -0.00261 -0.00261 2.88022 R13 2.06283 -0.00009 0.00000 -0.00030 -0.00030 2.06253 R14 2.06000 -0.00003 0.00000 -0.00016 -0.00017 2.05983 R15 2.05541 0.00004 0.00000 0.00014 0.00014 2.05556 R16 2.89655 0.00011 0.00000 0.00021 0.00021 2.89676 R17 1.87929 -0.00113 0.00000 -0.00237 -0.00237 1.87692 A1 1.95368 -0.00013 0.00000 -0.00086 -0.00086 1.95282 A2 1.93105 -0.00004 0.00000 0.00025 0.00025 1.93130 A3 1.86893 0.00010 0.00000 0.00047 0.00046 1.86939 A4 1.92999 -0.00009 0.00000 -0.00057 -0.00056 1.92943 A5 1.88894 0.00014 0.00000 0.00062 0.00062 1.88956 A6 1.88857 0.00004 0.00000 0.00018 0.00018 1.88874 A7 1.92952 0.00017 0.00001 0.00165 0.00166 1.93118 A8 1.85936 -0.00032 0.00001 -0.00259 -0.00258 1.85678 A9 1.99588 0.00011 -0.00001 0.00057 0.00056 1.99645 A10 1.85922 -0.00030 0.00001 -0.00225 -0.00225 1.85697 A11 1.99571 0.00014 -0.00001 0.00104 0.00103 1.99675 A12 1.80921 0.00011 -0.00001 0.00090 0.00089 1.81010 A13 1.92332 -0.00001 0.00000 -0.00008 -0.00008 1.92323 A14 1.92328 -0.00001 0.00000 -0.00001 -0.00001 1.92326 A15 1.88883 -0.00004 0.00000 -0.00020 -0.00020 1.88863 A16 1.93145 -0.00005 0.00000 -0.00020 -0.00020 1.93125 A17 1.89806 0.00005 0.00000 0.00020 0.00020 1.89826 A18 1.89803 0.00006 0.00000 0.00030 0.00030 1.89833 A19 1.92999 -0.00008 0.00000 -0.00054 -0.00054 1.92945 A20 1.93109 -0.00005 0.00000 0.00021 0.00022 1.93130 A21 1.88849 0.00007 0.00000 0.00036 0.00036 1.88885 A22 1.95362 -0.00010 0.00000 -0.00069 -0.00069 1.95294 A23 1.88910 0.00007 0.00000 0.00019 0.00018 1.88929 A24 1.86888 0.00011 0.00000 0.00054 0.00054 1.86942 A25 1.89987 -0.00012 -0.00001 -0.00207 -0.00208 1.89778 A26 1.92473 0.00006 0.00001 0.00136 0.00136 1.92610 A27 1.90811 0.00008 0.00000 0.00105 0.00105 1.90916 A28 1.90635 0.00001 0.00001 -0.00022 -0.00021 1.90614 A29 1.89965 -0.00006 -0.00001 -0.00150 -0.00151 1.89814 A30 1.92476 0.00002 0.00001 0.00129 0.00130 1.92605 A31 1.94012 0.00050 -0.00001 0.00273 0.00272 1.94284 D1 0.95337 -0.00003 0.00000 -0.01250 -0.01250 0.94087 D2 3.04447 -0.00006 0.00001 -0.01324 -0.01323 3.03123 D3 -1.11969 0.00006 0.00002 -0.01009 -0.01007 -1.12976 D4 3.06248 -0.00006 0.00000 -0.01292 -0.01292 3.04956 D5 -1.12961 -0.00008 0.00000 -0.01366 -0.01365 -1.14326 D6 0.98942 0.00004 0.00002 -0.01051 -0.01049 0.97893 D7 -1.12870 -0.00007 0.00000 -0.01314 -0.01314 -1.14185 D8 0.96239 -0.00009 0.00000 -0.01388 -0.01388 0.94852 D9 3.08142 0.00002 0.00002 -0.01073 -0.01071 3.07071 D10 1.07113 0.00006 0.00000 0.00424 0.00423 1.07536 D11 -1.03133 0.00005 -0.00001 0.00397 0.00396 -1.02737 D12 -3.13369 0.00005 -0.00002 0.00344 0.00342 -3.13027 D13 3.13131 -0.00005 0.00001 0.00375 0.00376 3.13507 D14 1.02885 -0.00005 0.00000 0.00348 0.00349 1.03233 D15 -1.07352 -0.00005 0.00000 0.00295 0.00295 -1.07057 D16 -1.04050 0.00003 0.00000 0.00434 0.00434 -1.03616 D17 3.14022 0.00002 0.00000 0.00407 0.00407 -3.13890 D18 1.03786 0.00002 -0.00001 0.00354 0.00353 1.04139 D19 1.12454 0.00025 0.00000 0.00191 0.00191 1.12645 D20 -1.12502 -0.00024 0.00000 -0.00201 -0.00201 -1.12703 D21 3.14148 -0.00002 0.00000 -0.00037 -0.00037 3.14111 D22 1.05422 0.00009 0.00000 0.00234 0.00234 1.05656 D23 3.14139 -0.00001 0.00000 0.00049 0.00048 -3.14131 D24 -1.05488 -0.00006 0.00000 -0.00070 -0.00071 -1.05559 D25 -3.13962 0.00008 0.00000 0.00224 0.00224 -3.13738 D26 -1.05245 -0.00002 0.00000 0.00038 0.00038 -1.05207 D27 1.03446 -0.00007 0.00000 -0.00080 -0.00081 1.03365 D28 -1.03506 0.00009 0.00000 0.00230 0.00230 -1.03276 D29 1.05211 -0.00001 0.00000 0.00044 0.00044 1.05255 D30 3.13902 -0.00006 0.00000 -0.00075 -0.00075 3.13827 D31 -3.08134 -0.00004 -0.00002 0.01103 0.01101 -3.07033 D32 1.12865 0.00009 0.00000 0.01380 0.01380 1.14245 D33 -0.96232 0.00010 0.00000 0.01422 0.01422 -0.94811 D34 -0.98930 -0.00006 -0.00002 0.01069 0.01067 -0.97862 D35 -3.06249 0.00007 0.00000 0.01346 0.01346 -3.04903 D36 1.12972 0.00008 0.00000 0.01388 0.01388 1.14360 D37 1.11980 -0.00008 -0.00002 0.01028 0.01027 1.13007 D38 -0.95339 0.00005 0.00000 0.01305 0.01305 -0.94034 D39 -3.04437 0.00006 -0.00001 0.01348 0.01347 -3.03090 Item Value Threshold Converged? Maximum Force 0.001127 0.000450 NO RMS Force 0.000182 0.000300 YES Maximum Displacement 0.021126 0.001800 NO RMS Displacement 0.006608 0.001200 NO Predicted change in Energy=-1.008668D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.306351 -0.183189 -0.766655 2 1 0 2.098260 0.212057 -0.134245 3 1 0 1.439012 -1.246344 -0.967283 4 1 0 1.243309 0.377976 -1.700669 5 6 0 -0.145928 1.477015 0.397568 6 1 0 -0.167916 2.052281 -0.534891 7 1 0 -1.099804 1.566693 0.929537 8 6 0 -1.192054 -0.385531 -0.890445 9 1 0 -1.080933 -1.434448 -1.167287 10 1 0 -2.115170 -0.240463 -0.326748 11 1 0 -1.183230 0.242606 -1.782818 12 6 0 0.007686 -0.857601 1.262670 13 1 0 -0.964999 -0.769154 1.749811 14 1 0 0.197761 -1.890972 0.972580 15 1 0 0.794532 -0.464692 1.902752 16 7 0 -0.012066 0.001438 -0.006756 17 8 0 1.003732 1.711229 1.206522 18 1 0 1.030106 2.648643 1.533702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087787 0.000000 3 H 1.090023 1.804299 0.000000 4 H 1.091449 1.792248 1.792922 0.000000 5 C 2.494155 2.630461 3.433881 2.745990 0.000000 6 H 2.687845 2.946608 3.694606 2.480704 1.095853 7 H 3.424725 3.632394 4.237534 3.717689 1.095862 8 C 2.509641 3.428574 2.769370 2.677760 2.494481 9 H 2.724937 3.726314 2.534858 2.995242 3.435058 10 H 3.450160 4.242030 3.748905 3.680965 2.711509 11 H 2.722481 3.672452 3.123815 2.431700 2.711797 12 C 2.501904 2.732406 2.678153 3.440173 2.494481 13 H 3.440202 3.727734 3.659178 4.254215 2.746765 14 H 2.677766 3.042973 2.391509 3.658900 3.433962 15 H 2.732571 2.511386 3.043590 3.727752 2.630641 16 N 1.532893 2.124639 2.141308 2.141749 1.535814 17 O 2.752058 2.289796 3.696233 3.207291 1.425125 18 H 3.658856 3.140057 4.646833 3.957593 2.011609 6 7 8 9 10 6 H 0.000000 7 H 1.802432 0.000000 8 C 2.667997 2.670585 0.000000 9 H 3.659345 3.661130 1.090512 0.000000 10 H 3.015260 2.423847 1.091303 1.789344 0.000000 11 H 2.421386 3.019443 1.091312 1.789372 1.794994 12 C 3.424833 2.686022 2.509608 2.724433 2.722798 13 H 3.716948 2.479355 2.677625 2.994247 2.431976 14 H 4.237385 3.693368 2.769260 2.534265 3.124433 15 H 3.633672 2.943158 3.428519 3.725981 3.672508 16 N 2.123482 2.123638 1.524147 2.133325 2.141017 17 O 2.126405 2.126611 3.689871 4.458259 3.985921 18 H 2.463734 2.464173 4.474450 5.331365 4.658430 11 12 13 14 15 11 H 0.000000 12 C 3.450179 0.000000 13 H 3.681134 1.091442 0.000000 14 H 3.748533 1.090016 1.792924 0.000000 15 H 4.242080 1.087754 1.792216 1.804336 0.000000 16 N 2.141071 1.532900 2.141826 2.141107 2.124641 17 O 3.984446 2.755748 3.212999 3.698671 2.294152 18 H 4.656949 3.662315 3.963393 4.649275 3.143970 16 17 18 16 N 0.000000 17 O 2.329651 0.000000 18 H 3.235248 0.993221 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 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 -0.361213 0.860422 1.268989 2 1 0 0.598344 1.372622 1.282493 3 1 0 -1.195321 1.561061 1.230043 4 1 0 -0.456635 0.198783 2.131770 5 6 0 0.848508 -0.898654 -0.020600 6 1 0 0.781922 -1.538682 0.866431 7 1 0 0.781676 -1.498090 -0.935544 8 6 0 -1.645815 -0.870878 -0.015805 9 1 0 -2.518092 -0.216559 -0.001154 10 1 0 -1.642024 -1.473274 -0.925775 11 1 0 -1.639291 -1.509874 0.868844 12 6 0 -0.365802 0.912283 -1.232373 13 1 0 -0.464827 0.287097 -2.121520 14 1 0 -1.199599 1.610722 -1.160947 15 1 0 0.593829 1.424435 -1.228354 16 7 0 -0.395909 0.001194 0.000020 17 8 0 1.933620 0.024967 0.000296 18 1 0 2.808354 -0.445376 -0.010062 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5049012 2.6995416 2.6968275 Standard basis: 3-21G (6D, 7F) There are 78 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 78 basis functions, 126 primitive gaussians, 78 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 283.7625301798 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=5831758. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -287.806309160 A.U. after 11 cycles Convg = 0.4866D-08 -V/T = 2.0095 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 0.000029302 -0.000006083 -0.000073465 2 1 -0.000068390 -0.000043894 0.000047119 3 1 -0.000000511 -0.000029549 -0.000017407 4 1 0.000004138 0.000001455 -0.000024283 5 6 0.000124949 0.000336410 0.000190940 6 1 -0.000057840 0.000017835 -0.000041798 7 1 -0.000048384 -0.000016374 -0.000026722 8 6 0.000308287 0.000101565 0.000266497 9 1 -0.000035285 -0.000026133 -0.000056597 10 1 -0.000062265 -0.000028175 -0.000031369 11 1 -0.000037183 -0.000022714 -0.000032440 12 6 -0.000045638 0.000010827 -0.000017018 13 1 -0.000040791 0.000016290 -0.000005381 14 1 0.000010572 -0.000077653 0.000077198 15 1 0.000097369 -0.000009871 -0.000052736 16 7 -0.000014615 -0.000273224 -0.000203017 17 8 -0.000215513 0.000187485 0.000002133 18 1 0.000051799 -0.000138198 -0.000001653 ------------------------------------------------------------------- Cartesian Forces: Max 0.000336410 RMS 0.000107958 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000413489 RMS 0.000070715 Search for a local minimum. Step number 5 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -9.82D-06 DEPred=-1.01D-05 R= 9.74D-01 SS= 1.41D+00 RLast= 5.52D-02 DXNew= 1.3805D+00 1.6549D-01 Trust test= 9.74D-01 RLast= 5.52D-02 DXMaxT set to 8.21D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00240 0.00244 0.00244 0.00360 0.01295 Eigenvalues --- 0.04315 0.04800 0.05059 0.05845 0.05930 Eigenvalues --- 0.05962 0.05969 0.06005 0.06050 0.06076 Eigenvalues --- 0.06773 0.10035 0.13134 0.14344 0.14497 Eigenvalues --- 0.15197 0.15852 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16030 0.16238 0.17406 Eigenvalues --- 0.25131 0.29231 0.31013 0.31409 0.34554 Eigenvalues --- 0.34747 0.34786 0.34792 0.34792 0.34793 Eigenvalues --- 0.34793 0.34794 0.34795 0.34842 0.35073 Eigenvalues --- 0.37581 0.47533 0.50989 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.04731210D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.86613 0.14582 -0.01195 Iteration 1 RMS(Cart)= 0.00336388 RMS(Int)= 0.00000692 Iteration 2 RMS(Cart)= 0.00000811 RMS(Int)= 0.00000017 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05562 -0.00004 -0.00002 -0.00003 -0.00005 2.05557 R2 2.05984 0.00003 0.00001 0.00002 0.00003 2.05987 R3 2.06254 0.00002 0.00003 -0.00004 0.00000 2.06254 R4 2.89675 0.00001 -0.00005 0.00025 0.00020 2.89695 R5 2.07086 0.00005 0.00004 -0.00001 0.00003 2.07089 R6 2.07088 0.00002 0.00004 -0.00005 -0.00002 2.07086 R7 2.90227 0.00041 -0.00006 0.00161 0.00154 2.90381 R8 2.69310 -0.00011 0.00002 -0.00080 -0.00077 2.69232 R9 2.06077 0.00003 -0.00001 0.00010 0.00009 2.06086 R10 2.06226 0.00004 0.00002 0.00002 0.00004 2.06230 R11 2.06228 0.00002 0.00002 -0.00002 -0.00001 2.06228 R12 2.88022 -0.00022 0.00033 -0.00134 -0.00101 2.87922 R13 2.06253 0.00004 0.00004 0.00000 0.00004 2.06256 R14 2.05983 0.00006 0.00001 0.00007 0.00008 2.05991 R15 2.05556 0.00003 0.00000 0.00012 0.00012 2.05568 R16 2.89676 0.00004 -0.00005 0.00031 0.00026 2.89702 R17 1.87692 -0.00013 0.00027 -0.00075 -0.00048 1.87644 A1 1.95282 0.00002 0.00013 -0.00017 -0.00004 1.95278 A2 1.93130 0.00005 0.00000 0.00055 0.00055 1.93185 A3 1.86939 -0.00010 -0.00011 -0.00062 -0.00073 1.86866 A4 1.92943 -0.00001 0.00009 -0.00011 -0.00002 1.92941 A5 1.88956 0.00000 -0.00010 0.00008 -0.00002 1.88954 A6 1.88874 0.00004 -0.00003 0.00027 0.00023 1.88898 A7 1.93118 -0.00001 -0.00015 0.00028 0.00014 1.93132 A8 1.85678 -0.00001 0.00042 -0.00084 -0.00042 1.85636 A9 1.99645 0.00003 -0.00013 0.00096 0.00083 1.99728 A10 1.85697 -0.00006 0.00037 -0.00132 -0.00095 1.85602 A11 1.99675 -0.00002 -0.00020 0.00033 0.00013 1.99687 A12 1.81010 0.00008 -0.00020 0.00026 0.00006 1.81016 A13 1.92323 -0.00006 0.00001 -0.00029 -0.00027 1.92296 A14 1.92326 -0.00007 0.00000 -0.00042 -0.00042 1.92285 A15 1.88863 0.00007 0.00003 0.00025 0.00028 1.88891 A16 1.93125 -0.00006 0.00003 -0.00028 -0.00025 1.93100 A17 1.89826 0.00008 -0.00003 0.00049 0.00046 1.89872 A18 1.89833 0.00004 -0.00005 0.00028 0.00024 1.89856 A19 1.92945 -0.00003 0.00009 -0.00016 -0.00007 1.92938 A20 1.93130 0.00007 0.00001 0.00053 0.00054 1.93184 A21 1.88885 -0.00004 -0.00006 -0.00013 -0.00019 1.88866 A22 1.95294 -0.00005 0.00010 -0.00048 -0.00038 1.95255 A23 1.88929 0.00016 -0.00004 0.00082 0.00078 1.89007 A24 1.86942 -0.00009 -0.00012 -0.00057 -0.00069 1.86873 A25 1.89778 0.00010 0.00018 0.00012 0.00031 1.89809 A26 1.92610 -0.00003 -0.00011 0.00038 0.00027 1.92637 A27 1.90916 -0.00003 -0.00015 0.00024 0.00008 1.90924 A28 1.90614 -0.00005 0.00009 -0.00041 -0.00032 1.90582 A29 1.89814 -0.00003 0.00010 -0.00081 -0.00071 1.89744 A30 1.92605 0.00004 -0.00010 0.00045 0.00035 1.92640 A31 1.94284 0.00015 -0.00047 0.00162 0.00116 1.94400 D1 0.94087 0.00004 0.00167 0.00063 0.00230 0.94317 D2 3.03123 0.00002 0.00183 0.00044 0.00226 3.03350 D3 -1.12976 0.00003 0.00153 0.00140 0.00292 -1.12683 D4 3.04956 0.00001 0.00170 0.00012 0.00182 3.05139 D5 -1.14326 -0.00001 0.00186 -0.00008 0.00179 -1.14147 D6 0.97893 0.00000 0.00156 0.00088 0.00245 0.98138 D7 -1.14185 0.00002 0.00174 0.00018 0.00192 -1.13992 D8 0.94852 0.00000 0.00190 -0.00002 0.00189 0.95040 D9 3.07071 0.00001 0.00160 0.00095 0.00255 3.07326 D10 1.07536 0.00002 -0.00060 -0.00426 -0.00487 1.07049 D11 -1.02737 0.00002 -0.00063 -0.00456 -0.00519 -1.03257 D12 -3.13027 0.00002 -0.00062 -0.00437 -0.00500 -3.13527 D13 3.13507 -0.00003 -0.00039 -0.00499 -0.00538 3.12969 D14 1.03233 -0.00003 -0.00042 -0.00529 -0.00570 1.02663 D15 -1.07057 -0.00003 -0.00041 -0.00510 -0.00551 -1.07608 D16 -1.03616 -0.00005 -0.00055 -0.00510 -0.00565 -1.04181 D17 -3.13890 -0.00004 -0.00058 -0.00539 -0.00597 3.13832 D18 1.04139 -0.00004 -0.00057 -0.00521 -0.00578 1.03561 D19 1.12645 -0.00002 -0.00026 0.00089 0.00063 1.12708 D20 -1.12703 0.00000 0.00027 -0.00075 -0.00048 -1.12751 D21 3.14111 0.00003 0.00005 0.00051 0.00057 -3.14151 D22 1.05656 -0.00005 -0.00028 -0.00122 -0.00150 1.05506 D23 -3.14131 0.00003 -0.00007 -0.00109 -0.00116 3.14071 D24 -1.05559 -0.00002 0.00005 -0.00206 -0.00201 -1.05760 D25 -3.13738 -0.00004 -0.00027 -0.00114 -0.00141 -3.13879 D26 -1.05207 0.00003 -0.00006 -0.00101 -0.00106 -1.05313 D27 1.03365 -0.00001 0.00006 -0.00198 -0.00192 1.03174 D28 -1.03276 -0.00003 -0.00028 -0.00102 -0.00130 -1.03406 D29 1.05255 0.00004 -0.00006 -0.00089 -0.00095 1.05160 D30 3.13827 0.00000 0.00005 -0.00186 -0.00181 3.13647 D31 -3.07033 0.00001 -0.00165 -0.00314 -0.00479 -3.07511 D32 1.14245 -0.00007 -0.00184 -0.00295 -0.00479 1.13766 D33 -0.94811 -0.00002 -0.00195 -0.00222 -0.00417 -0.95228 D34 -0.97862 0.00003 -0.00159 -0.00294 -0.00453 -0.98315 D35 -3.04903 -0.00005 -0.00178 -0.00275 -0.00453 -3.05356 D36 1.14360 0.00000 -0.00190 -0.00202 -0.00392 1.13968 D37 1.13007 0.00001 -0.00156 -0.00338 -0.00494 1.12513 D38 -0.94034 -0.00008 -0.00175 -0.00320 -0.00495 -0.94528 D39 -3.03090 -0.00002 -0.00186 -0.00246 -0.00433 -3.03522 Item Value Threshold Converged? Maximum Force 0.000413 0.000450 YES RMS Force 0.000071 0.000300 YES Maximum Displacement 0.010744 0.001800 NO RMS Displacement 0.003364 0.001200 NO Predicted change in Energy=-2.038616D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.306433 -0.183774 -0.768074 2 1 0 2.098376 0.209824 -0.134724 3 1 0 1.438071 -1.246852 -0.969866 4 1 0 1.243899 0.378449 -1.701483 5 6 0 -0.145846 1.477705 0.396524 6 1 0 -0.163272 2.052670 -0.536236 7 1 0 -1.102284 1.567396 0.923852 8 6 0 -1.191972 -0.385914 -0.889843 9 1 0 -1.080610 -1.434592 -1.167689 10 1 0 -2.114844 -0.242001 -0.325411 11 1 0 -1.184740 0.242567 -1.781984 12 6 0 0.008962 -0.856511 1.262908 13 1 0 -0.961905 -0.763796 1.752917 14 1 0 0.194530 -1.891136 0.974224 15 1 0 0.799603 -0.465340 1.899475 16 7 0 -0.011690 0.001235 -0.007544 17 8 0 0.999704 1.710430 1.210996 18 1 0 1.026236 2.647180 1.539302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087761 0.000000 3 H 1.090038 1.804264 0.000000 4 H 1.091448 1.792568 1.792922 0.000000 5 C 2.495179 2.631783 3.434971 2.746159 0.000000 6 H 2.686162 2.944885 3.693126 2.478093 1.095869 7 H 3.425074 3.634256 4.237873 3.716256 1.095853 8 C 2.509526 3.428047 2.768527 2.678896 2.494433 9 H 2.724374 3.725194 2.533403 2.995897 3.435407 10 H 3.450286 4.241666 3.748099 3.682348 2.712108 11 H 2.723183 3.673335 3.123626 2.433769 2.711229 12 C 2.502178 2.730586 2.679552 3.440612 2.494625 13 H 3.440520 3.725110 3.661526 4.254783 2.744100 14 H 2.680860 3.044409 2.396035 3.662185 3.434921 15 H 2.729830 2.506118 3.041632 3.725088 2.632140 16 N 1.532998 2.124162 2.141399 2.142014 1.536630 17 O 2.756594 2.295619 3.700519 3.211906 1.424715 18 H 3.662895 3.145244 4.650701 3.961970 2.011813 6 7 8 9 10 6 H 0.000000 7 H 1.802523 0.000000 8 C 2.670197 2.667012 0.000000 9 H 3.660770 3.658818 1.090562 0.000000 10 H 3.019701 2.420713 1.091323 1.789230 0.000000 11 H 2.423171 3.013888 1.091309 1.789151 1.794854 12 C 3.424896 2.687965 2.509590 2.725647 2.722303 13 H 3.716250 2.478208 2.679534 2.998999 2.433307 14 H 4.238291 3.694010 2.768181 2.534207 3.121202 15 H 3.633207 2.949752 3.428262 3.725876 3.673418 16 N 2.123882 2.123618 1.523615 2.133103 2.140902 17 O 2.126608 2.126327 3.689395 4.458365 3.984087 18 H 2.465001 2.464815 4.474467 5.331741 4.657350 11 12 13 14 15 11 H 0.000000 12 C 3.450256 0.000000 13 H 3.682111 1.091462 0.000000 14 H 3.748567 1.090056 1.792930 0.000000 15 H 4.241685 1.087817 1.792615 1.804189 0.000000 16 N 2.140776 1.533038 2.141823 2.141836 2.124291 17 O 3.985518 2.751991 3.203652 3.698060 2.290856 18 H 4.658489 3.658837 3.953871 4.648372 3.141476 16 17 18 16 N 0.000000 17 O 2.330044 0.000000 18 H 3.235900 0.992970 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 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 -0.366792 0.923164 1.224470 2 1 0 0.591702 1.437365 1.213895 3 1 0 -1.202170 1.619231 1.148202 4 1 0 -0.463195 0.305616 2.119232 5 6 0 0.849100 -0.898385 0.028861 6 1 0 0.781698 -1.489441 0.949208 7 1 0 0.781967 -1.546251 -0.852420 8 6 0 -1.645177 -0.871198 0.022924 9 1 0 -2.518122 -0.217828 0.002943 10 1 0 -1.638573 -1.517570 -0.856363 11 1 0 -1.641334 -1.466200 0.937754 12 6 0 -0.361024 0.849326 -1.276611 13 1 0 -0.451493 0.179581 -2.133667 14 1 0 -1.197566 1.547559 -1.246756 15 1 0 0.596794 1.364805 -1.291167 16 7 0 -0.396303 0.001265 0.000006 17 8 0 1.933620 0.025073 -0.000418 18 1 0 2.808818 -0.443748 0.014573 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5038970 2.6994626 2.6966184 Standard basis: 3-21G (6D, 7F) There are 78 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 78 basis functions, 126 primitive gaussians, 78 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 283.7522658329 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (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) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=5831758. SCF Done: E(RB3LYP) = -287.806310844 A.U. after 9 cycles Convg = 0.4704D-08 -V/T = 2.0095 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 -0.000098879 0.000004947 0.000109660 2 1 0.000061861 -0.000021002 -0.000002636 3 1 0.000071689 -0.000040588 -0.000028778 4 1 -0.000023383 0.000033063 -0.000004396 5 6 0.000066416 0.000042612 0.000038859 6 1 -0.000026432 0.000016292 -0.000017762 7 1 -0.000058558 0.000057370 -0.000012678 8 6 0.000163258 0.000009903 0.000055906 9 1 -0.000050193 -0.000022292 0.000002642 10 1 -0.000021065 -0.000009375 -0.000006933 11 1 -0.000028872 -0.000003536 -0.000053493 12 6 0.000041950 0.000010760 -0.000038423 13 1 0.000011513 -0.000012908 0.000025333 14 1 0.000000729 0.000003728 -0.000077862 15 1 -0.000080004 -0.000008543 -0.000012385 16 7 -0.000024292 -0.000088561 0.000123487 17 8 -0.000009648 -0.000024038 -0.000106778 18 1 0.000003909 0.000052169 0.000006238 ------------------------------------------------------------------- Cartesian Forces: Max 0.000163258 RMS 0.000051638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000132497 RMS 0.000044870 Search for a local minimum. Step number 6 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.68D-06 DEPred=-2.04D-06 R= 8.26D-01 SS= 1.41D+00 RLast= 2.31D-02 DXNew= 1.3805D+00 6.9299D-02 Trust test= 8.26D-01 RLast= 2.31D-02 DXMaxT set to 8.21D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00244 0.00244 0.00295 0.00412 0.01297 Eigenvalues --- 0.04302 0.04928 0.05079 0.05839 0.05910 Eigenvalues --- 0.05929 0.05969 0.06034 0.06067 0.06400 Eigenvalues --- 0.06835 0.09191 0.13139 0.14146 0.14514 Eigenvalues --- 0.14863 0.15226 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16010 0.16056 0.17073 0.19750 Eigenvalues --- 0.23805 0.28304 0.31255 0.31569 0.34467 Eigenvalues --- 0.34748 0.34788 0.34792 0.34792 0.34793 Eigenvalues --- 0.34794 0.34794 0.34819 0.34978 0.35361 Eigenvalues --- 0.36911 0.47034 0.51235 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-4.30842887D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.71002 0.27759 0.01104 0.00134 Iteration 1 RMS(Cart)= 0.00220133 RMS(Int)= 0.00000270 Iteration 2 RMS(Cart)= 0.00000329 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05557 0.00003 0.00001 0.00005 0.00006 2.05563 R2 2.05987 0.00005 -0.00001 0.00011 0.00011 2.05998 R3 2.06254 0.00002 0.00000 0.00004 0.00004 2.06258 R4 2.89695 -0.00002 -0.00006 0.00006 0.00000 2.89695 R5 2.07089 0.00002 0.00000 0.00004 0.00004 2.07093 R6 2.07086 0.00005 0.00001 0.00007 0.00008 2.07095 R7 2.90381 0.00011 -0.00046 0.00116 0.00070 2.90451 R8 2.69232 -0.00005 0.00025 -0.00065 -0.00040 2.69192 R9 2.06086 0.00001 -0.00003 0.00008 0.00005 2.06092 R10 2.06230 0.00001 -0.00001 0.00004 0.00004 2.06234 R11 2.06228 0.00004 0.00000 0.00007 0.00008 2.06235 R12 2.87922 -0.00004 0.00033 -0.00076 -0.00043 2.87878 R13 2.06256 0.00000 -0.00001 0.00001 0.00001 2.06257 R14 2.05991 0.00002 -0.00002 0.00008 0.00006 2.05997 R15 2.05568 -0.00007 -0.00004 -0.00005 -0.00009 2.05559 R16 2.89702 -0.00008 -0.00008 -0.00003 -0.00010 2.89692 R17 1.87644 0.00005 0.00017 -0.00030 -0.00013 1.87631 A1 1.95278 -0.00007 0.00002 -0.00028 -0.00026 1.95252 A2 1.93185 -0.00001 -0.00017 0.00026 0.00010 1.93195 A3 1.86866 0.00007 0.00021 -0.00019 0.00002 1.86868 A4 1.92941 -0.00001 0.00001 -0.00005 -0.00004 1.92937 A5 1.88954 0.00010 0.00000 0.00046 0.00046 1.89000 A6 1.88898 -0.00008 -0.00007 -0.00020 -0.00027 1.88871 A7 1.93132 -0.00003 -0.00007 -0.00011 -0.00017 1.93114 A8 1.85636 -0.00001 0.00015 -0.00047 -0.00033 1.85603 A9 1.99728 -0.00003 -0.00024 0.00020 -0.00004 1.99724 A10 1.85602 0.00006 0.00030 -0.00018 0.00011 1.85614 A11 1.99687 0.00003 -0.00004 0.00052 0.00048 1.99735 A12 1.81016 -0.00001 -0.00002 -0.00008 -0.00010 1.81005 A13 1.92296 -0.00004 0.00008 -0.00043 -0.00035 1.92260 A14 1.92285 -0.00004 0.00012 -0.00032 -0.00020 1.92265 A15 1.88891 0.00005 -0.00008 0.00039 0.00031 1.88921 A16 1.93100 -0.00003 0.00007 -0.00028 -0.00021 1.93079 A17 1.89872 0.00000 -0.00013 0.00026 0.00012 1.89884 A18 1.89856 0.00005 -0.00007 0.00043 0.00035 1.89892 A19 1.92938 0.00002 0.00002 0.00000 0.00002 1.92940 A20 1.93184 -0.00003 -0.00016 0.00025 0.00009 1.93193 A21 1.88866 0.00006 0.00005 0.00014 0.00019 1.88885 A22 1.95255 0.00004 0.00012 -0.00005 0.00006 1.95262 A23 1.89007 -0.00013 -0.00023 -0.00010 -0.00033 1.88974 A24 1.86873 0.00004 0.00020 -0.00025 -0.00005 1.86868 A25 1.89809 -0.00006 -0.00005 -0.00025 -0.00031 1.89779 A26 1.92637 0.00005 -0.00010 0.00013 0.00002 1.92639 A27 1.90924 -0.00003 -0.00004 -0.00008 -0.00012 1.90913 A28 1.90582 -0.00002 0.00009 -0.00023 -0.00014 1.90568 A29 1.89744 0.00012 0.00023 0.00035 0.00059 1.89802 A30 1.92640 -0.00005 -0.00013 0.00008 -0.00004 1.92636 A31 1.94400 0.00001 -0.00036 0.00072 0.00036 1.94436 D1 0.94317 0.00004 -0.00051 0.00335 0.00284 0.94601 D2 3.03350 0.00001 -0.00050 0.00299 0.00249 3.03599 D3 -1.12683 -0.00005 -0.00074 0.00312 0.00238 -1.12446 D4 3.05139 0.00005 -0.00037 0.00317 0.00280 3.05419 D5 -1.14147 0.00002 -0.00035 0.00281 0.00245 -1.13902 D6 0.98138 -0.00004 -0.00060 0.00294 0.00234 0.98372 D7 -1.13992 0.00005 -0.00039 0.00325 0.00286 -1.13706 D8 0.95040 0.00002 -0.00038 0.00289 0.00251 0.95291 D9 3.07326 -0.00004 -0.00063 0.00302 0.00239 3.07565 D10 1.07049 0.00001 0.00136 0.00219 0.00355 1.07404 D11 -1.03257 0.00001 0.00147 0.00232 0.00379 -1.02878 D12 -3.13527 0.00002 0.00143 0.00215 0.00357 -3.13170 D13 3.12969 0.00000 0.00150 0.00175 0.00325 3.13294 D14 1.02663 -0.00001 0.00161 0.00188 0.00349 1.03012 D15 -1.07608 0.00000 0.00156 0.00170 0.00327 -1.07281 D16 -1.04181 0.00005 0.00158 0.00222 0.00379 -1.03801 D17 3.13832 0.00005 0.00168 0.00235 0.00403 -3.14083 D18 1.03561 0.00006 0.00164 0.00217 0.00382 1.03943 D19 1.12708 -0.00001 -0.00021 0.00025 0.00004 1.12713 D20 -1.12751 0.00004 0.00016 -0.00029 -0.00012 -1.12763 D21 -3.14151 -0.00004 -0.00016 -0.00027 -0.00043 3.14125 D22 1.05506 0.00003 0.00040 0.00147 0.00187 1.05693 D23 3.14071 -0.00003 0.00033 0.00109 0.00142 -3.14105 D24 -1.05760 0.00006 0.00060 0.00143 0.00203 -1.05557 D25 -3.13879 0.00001 0.00038 0.00132 0.00170 -3.13709 D26 -1.05313 -0.00005 0.00030 0.00094 0.00125 -1.05189 D27 1.03174 0.00005 0.00057 0.00128 0.00186 1.03359 D28 -1.03406 0.00001 0.00034 0.00138 0.00173 -1.03233 D29 1.05160 -0.00005 0.00027 0.00101 0.00128 1.05287 D30 3.13647 0.00005 0.00054 0.00135 0.00189 3.13835 D31 -3.07511 0.00001 0.00127 -0.00096 0.00031 -3.07481 D32 1.13766 0.00002 0.00122 -0.00082 0.00040 1.13806 D33 -0.95228 0.00001 0.00104 -0.00081 0.00023 -0.95205 D34 -0.98315 -0.00001 0.00120 -0.00094 0.00026 -0.98290 D35 -3.05356 0.00001 0.00115 -0.00080 0.00035 -3.05322 D36 1.13968 0.00000 0.00097 -0.00079 0.00018 1.13986 D37 1.12513 -0.00001 0.00133 -0.00120 0.00012 1.12525 D38 -0.94528 0.00001 0.00127 -0.00106 0.00021 -0.94507 D39 -3.03522 0.00000 0.00109 -0.00105 0.00005 -3.03518 Item Value Threshold Converged? Maximum Force 0.000132 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.007498 0.001800 NO RMS Displacement 0.002202 0.001200 NO Predicted change in Energy=-8.113074D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.306610 -0.183389 -0.766980 2 1 0 2.098500 0.207765 -0.131995 3 1 0 1.437763 -1.246044 -0.971598 4 1 0 1.245138 0.381403 -1.698935 5 6 0 -0.146428 1.477863 0.397061 6 1 0 -0.167240 2.052205 -0.536039 7 1 0 -1.101527 1.566925 0.927009 8 6 0 -1.191544 -0.385904 -0.889901 9 1 0 -1.081141 -1.434977 -1.166748 10 1 0 -2.114897 -0.240794 -0.326526 11 1 0 -1.183309 0.241595 -1.782775 12 6 0 0.008371 -0.857390 1.262910 13 1 0 -0.962764 -0.765524 1.752555 14 1 0 0.194547 -1.891704 0.973389 15 1 0 0.798565 -0.466319 1.900016 16 7 0 -0.011925 0.001042 -0.007019 17 8 0 1.001381 1.711970 1.207578 18 1 0 1.028546 2.648820 1.535342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087795 0.000000 3 H 1.090094 1.804181 0.000000 4 H 1.091471 1.792674 1.792960 0.000000 5 C 2.495209 2.633012 3.435485 2.744427 0.000000 6 H 2.687647 2.949371 3.693804 2.477643 1.095891 7 H 3.425247 3.634416 4.238572 3.715895 1.095897 8 C 2.509362 3.428010 2.767629 2.679685 2.494427 9 H 2.725370 3.725511 2.533507 2.999005 3.435669 10 H 3.450218 4.241670 3.748071 3.682454 2.711499 11 H 2.722526 3.673757 3.121073 2.433912 2.712041 12 C 2.502030 2.729278 2.680903 3.440454 2.495408 13 H 3.440493 3.724266 3.662572 4.254768 2.745278 14 H 2.680281 3.042151 2.396964 3.662249 3.435462 15 H 2.729657 2.504654 3.043470 3.724313 2.632818 16 N 1.533000 2.124205 2.141782 2.141836 1.537001 17 O 2.753984 2.293634 3.699876 3.205876 1.424503 18 H 3.660521 3.143814 4.649965 3.955837 2.011812 6 7 8 9 10 6 H 0.000000 7 H 1.802470 0.000000 8 C 2.668106 2.668858 0.000000 9 H 3.659705 3.660006 1.090590 0.000000 10 H 3.015809 2.422006 1.091343 1.789049 0.000000 11 H 2.421787 3.017634 1.091351 1.789084 1.794775 12 C 3.425317 2.687379 2.509321 2.724680 2.723006 13 H 3.716197 2.478124 2.679370 2.997417 2.434200 14 H 4.238358 3.693788 2.767767 2.533015 3.122309 15 H 3.634571 2.948080 3.427920 3.725135 3.673773 16 N 2.123971 2.124060 1.523387 2.133153 2.140808 17 O 2.126414 2.126495 3.689094 4.458429 3.984714 18 H 2.465051 2.465315 4.474389 5.331929 4.658074 11 12 13 14 15 11 H 0.000000 12 C 3.450227 0.000000 13 H 3.682593 1.091464 0.000000 14 H 3.747785 1.090087 1.792972 0.000000 15 H 4.241688 1.087771 1.792637 1.804216 0.000000 16 N 2.140868 1.532983 2.141919 2.141568 2.124171 17 O 3.984606 2.755130 3.208246 3.700309 2.294678 18 H 4.657997 3.661760 3.958566 4.650559 3.144833 16 17 18 16 N 0.000000 17 O 2.330088 0.000000 18 H 3.236076 0.992903 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 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 -0.363584 0.875305 1.258965 2 1 0 0.593693 1.391921 1.264148 3 1 0 -1.200767 1.571990 1.213582 4 1 0 -0.454656 0.223241 2.129498 5 6 0 0.849623 -0.898734 -0.008704 6 1 0 0.782403 -1.527095 0.886628 7 1 0 0.782273 -1.510046 -0.915761 8 6 0 -1.644659 -0.871884 -0.007160 9 1 0 -2.518093 -0.218840 -0.001423 10 1 0 -1.639599 -1.485230 -0.909829 11 1 0 -1.639239 -1.500598 0.884880 12 6 0 -0.365129 0.897943 -1.242962 13 1 0 -0.458148 0.261950 -2.125093 14 1 0 -1.201828 1.594120 -1.183279 15 1 0 0.592460 1.413949 -1.240408 16 7 0 -0.396322 0.001221 -0.000001 17 8 0 1.933640 0.025409 0.000051 18 1 0 2.809123 -0.442960 -0.004177 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5036288 2.6995306 2.6964206 Standard basis: 3-21G (6D, 7F) There are 78 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 78 basis functions, 126 primitive gaussians, 78 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 283.7485337054 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (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) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=5831758. SCF Done: E(RB3LYP) = -287.806309925 A.U. after 9 cycles Convg = 0.3424D-08 -V/T = 2.0096 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 -0.000035226 0.000002215 0.000077260 2 1 -0.000002527 0.000017577 -0.000060056 3 1 -0.000040689 -0.000009979 0.000023892 4 1 0.000024715 -0.000002056 0.000009420 5 6 0.000011008 -0.000087697 -0.000013089 6 1 -0.000029968 0.000033768 -0.000010351 7 1 -0.000021751 0.000016916 -0.000003883 8 6 0.000010346 -0.000047477 0.000003649 9 1 0.000001371 0.000005096 -0.000013159 10 1 -0.000025775 -0.000005456 -0.000002527 11 1 -0.000007569 0.000001357 -0.000009176 12 6 0.000048097 0.000061021 -0.000080007 13 1 0.000005445 0.000011446 0.000005135 14 1 0.000008364 -0.000013816 0.000003783 15 1 -0.000018227 -0.000020237 0.000041302 16 7 0.000078963 0.000037821 0.000004757 17 8 0.000009207 -0.000096253 -0.000002296 18 1 -0.000015782 0.000095755 0.000025345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000096253 RMS 0.000036245 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000095225 RMS 0.000025786 Search for a local minimum. Step number 7 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= 9.19D-07 DEPred=-8.11D-07 R=-1.13D+00 Trust test=-1.13D+00 RLast= 1.44D-02 DXMaxT set to 4.10D-01 ITU= -1 1 1 1 1 1 0 Eigenvalues --- 0.00244 0.00245 0.00347 0.00420 0.01298 Eigenvalues --- 0.04617 0.05002 0.05063 0.05840 0.05926 Eigenvalues --- 0.05968 0.06008 0.06032 0.06069 0.06519 Eigenvalues --- 0.06702 0.09768 0.13102 0.13142 0.14534 Eigenvalues --- 0.14922 0.15306 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16040 0.16840 0.17635 0.20679 Eigenvalues --- 0.23869 0.27992 0.31524 0.31765 0.34296 Eigenvalues --- 0.34738 0.34785 0.34791 0.34792 0.34793 Eigenvalues --- 0.34793 0.34794 0.34803 0.34907 0.35493 Eigenvalues --- 0.36457 0.47662 0.52239 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.26538413D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.68338 0.20073 0.08832 0.01922 0.00835 Iteration 1 RMS(Cart)= 0.00059464 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05563 -0.00003 -0.00003 -0.00003 -0.00006 2.05558 R2 2.05998 0.00000 -0.00002 0.00005 0.00002 2.06000 R3 2.06258 -0.00001 0.00000 -0.00001 -0.00001 2.06257 R4 2.89695 -0.00007 -0.00002 -0.00019 -0.00021 2.89674 R5 2.07093 0.00003 0.00001 0.00006 0.00006 2.07100 R6 2.07095 0.00002 0.00000 0.00005 0.00005 2.07100 R7 2.90451 -0.00004 -0.00044 0.00018 -0.00026 2.90426 R8 2.69192 0.00002 0.00034 -0.00021 0.00013 2.69205 R9 2.06092 -0.00001 -0.00003 0.00002 -0.00002 2.06090 R10 2.06234 0.00002 0.00000 0.00006 0.00005 2.06239 R11 2.06235 0.00001 -0.00001 0.00005 0.00003 2.06239 R12 2.87878 0.00004 0.00034 -0.00017 0.00016 2.87895 R13 2.06257 0.00000 0.00001 0.00000 0.00000 2.06257 R14 2.05997 0.00001 -0.00001 0.00005 0.00004 2.06001 R15 2.05559 0.00000 0.00000 -0.00001 -0.00001 2.05558 R16 2.89692 -0.00005 0.00001 -0.00018 -0.00017 2.89675 R17 1.87631 0.00010 0.00019 -0.00004 0.00015 1.87646 A1 1.95252 0.00002 0.00010 -0.00003 0.00007 1.95259 A2 1.93195 -0.00004 -0.00013 -0.00011 -0.00023 1.93172 A3 1.86868 0.00007 0.00010 0.00029 0.00039 1.86907 A4 1.92937 0.00002 0.00002 -0.00001 0.00001 1.92938 A5 1.89000 -0.00009 -0.00015 -0.00017 -0.00032 1.88968 A6 1.88871 0.00003 0.00006 0.00004 0.00010 1.88881 A7 1.93114 -0.00002 -0.00006 -0.00019 -0.00025 1.93090 A8 1.85603 0.00003 0.00017 0.00009 0.00026 1.85629 A9 1.99724 0.00001 -0.00006 0.00009 0.00004 1.99727 A10 1.85614 0.00001 0.00009 0.00005 0.00014 1.85628 A11 1.99735 -0.00001 -0.00015 0.00007 -0.00008 1.99727 A12 1.81005 -0.00001 0.00006 -0.00010 -0.00005 1.81001 A13 1.92260 -0.00001 0.00014 -0.00016 -0.00002 1.92259 A14 1.92265 -0.00001 0.00011 -0.00017 -0.00006 1.92259 A15 1.88921 0.00001 -0.00012 0.00021 0.00008 1.88930 A16 1.93079 -0.00001 0.00010 -0.00019 -0.00009 1.93070 A17 1.89884 0.00002 -0.00009 0.00018 0.00009 1.89893 A18 1.89892 0.00000 -0.00014 0.00016 0.00001 1.89893 A19 1.92940 0.00000 0.00000 -0.00003 -0.00002 1.92938 A20 1.93193 -0.00003 -0.00012 -0.00010 -0.00023 1.93171 A21 1.88885 -0.00002 -0.00004 -0.00002 -0.00006 1.88879 A22 1.95262 -0.00002 0.00004 -0.00007 -0.00003 1.95259 A23 1.88974 0.00000 0.00002 -0.00006 -0.00004 1.88970 A24 1.86868 0.00007 0.00011 0.00028 0.00040 1.86907 A25 1.89779 0.00004 0.00019 0.00014 0.00033 1.89812 A26 1.92639 -0.00002 -0.00013 -0.00003 -0.00015 1.92624 A27 1.90913 -0.00001 0.00001 -0.00017 -0.00016 1.90897 A28 1.90568 0.00000 0.00004 0.00000 0.00004 1.90572 A29 1.89802 -0.00002 0.00001 0.00008 0.00009 1.89811 A30 1.92636 0.00001 -0.00011 -0.00002 -0.00013 1.92623 A31 1.94436 -0.00002 -0.00025 0.00006 -0.00019 1.94417 D1 0.94601 -0.00001 -0.00082 -0.00030 -0.00112 0.94489 D2 3.03599 0.00000 -0.00073 -0.00023 -0.00096 3.03503 D3 -1.12446 -0.00001 -0.00094 -0.00039 -0.00133 -1.12578 D4 3.05419 0.00000 -0.00072 -0.00027 -0.00100 3.05319 D5 -1.13902 0.00001 -0.00063 -0.00020 -0.00083 -1.13985 D6 0.98372 0.00000 -0.00085 -0.00036 -0.00120 0.98251 D7 -1.13706 -0.00002 -0.00075 -0.00036 -0.00111 -1.13818 D8 0.95291 -0.00001 -0.00066 -0.00029 -0.00095 0.95197 D9 3.07565 -0.00001 -0.00088 -0.00044 -0.00132 3.07433 D10 1.07404 0.00001 -0.00065 0.00026 -0.00039 1.07365 D11 -1.02878 0.00001 -0.00064 0.00020 -0.00043 -1.02921 D12 -3.13170 0.00000 -0.00053 0.00018 -0.00035 -3.13205 D13 3.13294 0.00000 -0.00059 0.00010 -0.00048 3.13245 D14 1.03012 0.00000 -0.00057 0.00005 -0.00052 1.02960 D15 -1.07281 -0.00001 -0.00047 0.00003 -0.00044 -1.07324 D16 -1.03801 -0.00001 -0.00069 0.00016 -0.00053 -1.03855 D17 -3.14083 -0.00001 -0.00068 0.00011 -0.00057 -3.14140 D18 1.03943 -0.00002 -0.00057 0.00009 -0.00048 1.03894 D19 1.12713 -0.00002 -0.00014 -0.00006 -0.00020 1.12693 D20 -1.12763 0.00001 0.00015 0.00006 0.00020 -1.12743 D21 3.14125 0.00001 0.00008 0.00002 0.00010 3.14135 D22 1.05693 -0.00003 -0.00050 -0.00044 -0.00094 1.05599 D23 -3.14105 0.00001 -0.00033 -0.00028 -0.00061 3.14153 D24 -1.05557 0.00000 -0.00036 -0.00020 -0.00055 -1.05613 D25 -3.13709 -0.00002 -0.00046 -0.00041 -0.00087 -3.13796 D26 -1.05189 0.00002 -0.00028 -0.00025 -0.00053 -1.05242 D27 1.03359 0.00000 -0.00031 -0.00017 -0.00048 1.03311 D28 -1.03233 -0.00002 -0.00048 -0.00044 -0.00092 -1.03325 D29 1.05287 0.00001 -0.00030 -0.00028 -0.00058 1.05229 D30 3.13835 0.00000 -0.00034 -0.00020 -0.00053 3.13782 D31 -3.07481 0.00002 0.00028 0.00016 0.00043 -3.07437 D32 1.13806 -0.00001 0.00004 0.00003 0.00008 1.13813 D33 -0.95205 -0.00001 0.00005 0.00000 0.00005 -0.95200 D34 -0.98290 0.00001 0.00026 0.00008 0.00035 -0.98255 D35 -3.05322 -0.00002 0.00003 -0.00004 -0.00001 -3.05323 D36 1.13986 -0.00001 0.00004 -0.00008 -0.00004 1.13983 D37 1.12525 0.00003 0.00038 0.00013 0.00051 1.12576 D38 -0.94507 0.00000 0.00015 0.00001 0.00016 -0.94491 D39 -3.03518 0.00000 0.00016 -0.00003 0.00013 -3.03505 Item Value Threshold Converged? Maximum Force 0.000095 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.002447 0.001800 NO RMS Displacement 0.000595 0.001200 YES Predicted change in Energy=-1.724980D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.306530 -0.183595 -0.767025 2 1 0 2.098715 0.208404 -0.132980 3 1 0 1.437602 -1.246505 -0.970438 4 1 0 1.244761 0.380108 -1.699613 5 6 0 -0.146324 1.477944 0.397039 6 1 0 -0.166807 2.052580 -0.535927 7 1 0 -1.101640 1.567217 0.926617 8 6 0 -1.191495 -0.385831 -0.889863 9 1 0 -1.080769 -1.434720 -1.167246 10 1 0 -2.114867 -0.241329 -0.326311 11 1 0 -1.183728 0.242058 -1.782490 12 6 0 0.008534 -0.857242 1.262763 13 1 0 -0.962653 -0.765474 1.752327 14 1 0 0.194738 -1.891531 0.973095 15 1 0 0.798513 -0.466410 1.900270 16 7 0 -0.011787 0.001259 -0.007013 17 8 0 1.001198 1.711849 1.208142 18 1 0 1.028130 2.648758 1.535997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087765 0.000000 3 H 1.090107 1.804208 0.000000 4 H 1.091466 1.792501 1.792973 0.000000 5 C 2.495304 2.633031 3.435322 2.745234 0.000000 6 H 2.687864 2.948889 3.694170 2.478680 1.095925 7 H 3.425354 3.634748 4.238349 3.716438 1.095925 8 C 2.509207 3.428042 2.767563 2.679123 2.494424 9 H 2.724828 3.725411 2.533052 2.997517 3.435663 10 H 3.450148 4.241923 3.747708 3.682288 2.711880 11 H 2.722818 3.673751 3.121957 2.433821 2.711819 12 C 2.501726 2.729938 2.679729 3.440198 2.495306 13 H 3.440191 3.724889 3.661430 4.254518 2.745200 14 H 2.679765 3.042739 2.395431 3.661456 3.435335 15 H 2.729932 2.505994 3.042688 3.724901 2.633046 16 N 1.532889 2.124382 2.141455 2.141806 1.536866 17 O 2.754491 2.294231 3.699799 3.207474 1.424573 18 H 3.661098 3.144353 4.650048 3.957634 2.011808 6 7 8 9 10 6 H 0.000000 7 H 1.802366 0.000000 8 C 2.668540 2.668720 0.000000 9 H 3.659939 3.660098 1.090582 0.000000 10 H 3.016769 2.422250 1.091370 1.789053 0.000000 11 H 2.421990 3.016959 1.091369 1.789052 1.794753 12 C 3.425361 2.687653 2.509202 2.724886 2.722744 13 H 3.716303 2.478419 2.679117 2.997624 2.433734 14 H 4.238382 3.694009 2.767560 2.533112 3.121843 15 H 3.634861 2.948596 3.428041 3.725450 3.673705 16 N 2.124076 2.124069 1.523474 2.133283 2.140968 17 O 2.126525 2.126524 3.689144 4.458469 3.984885 18 H 2.464989 2.465156 4.474400 5.331957 4.658242 11 12 13 14 15 11 H 0.000000 12 C 3.450147 0.000000 13 H 3.682244 1.091466 0.000000 14 H 3.747748 1.090108 1.792976 0.000000 15 H 4.241924 1.087765 1.792493 1.804209 0.000000 16 N 2.140968 1.532895 2.141799 2.141476 2.124389 17 O 3.984728 2.754740 3.207799 3.699996 2.294544 18 H 4.657990 3.661457 3.958155 4.650336 3.144787 16 17 18 16 N 0.000000 17 O 2.329991 0.000000 18 H 3.235978 0.992981 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 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 -0.364337 0.885917 1.251382 2 1 0 0.593179 1.402047 1.253694 3 1 0 -1.201132 1.582577 1.198735 4 1 0 -0.456955 0.241495 2.127418 5 6 0 0.849707 -0.898730 -0.000686 6 1 0 0.782621 -1.519421 0.900032 7 1 0 0.782583 -1.518066 -0.902334 8 6 0 -1.644574 -0.872005 -0.000346 9 1 0 -2.518043 -0.218996 0.000221 10 1 0 -1.639529 -1.492535 -0.898123 11 1 0 -1.639230 -1.493691 0.896630 12 6 0 -0.364669 0.887383 -1.250343 13 1 0 -0.457479 0.243966 -2.127099 14 1 0 -1.201466 1.583966 -1.196696 15 1 0 0.592836 1.403533 -1.252299 16 7 0 -0.396150 0.001156 0.000008 17 8 0 1.933713 0.025574 -0.000016 18 1 0 2.809208 -0.442956 -0.000156 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5039741 2.6996048 2.6963100 Standard basis: 3-21G (6D, 7F) There are 78 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 78 basis functions, 126 primitive gaussians, 78 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 283.7502679823 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (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) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=5831758. SCF Done: E(RB3LYP) = -287.806309972 A.U. after 8 cycles Convg = 0.5514D-08 -V/T = 2.0096 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 -0.000013509 0.000002390 0.000009945 2 1 -0.000003171 0.000006061 -0.000003418 3 1 0.000000757 0.000005167 0.000002287 4 1 0.000008343 0.000001197 0.000000500 5 6 0.000015292 -0.000016694 0.000003996 6 1 -0.000007337 -0.000000435 -0.000006890 7 1 -0.000009502 -0.000000943 -0.000005173 8 6 -0.000002437 -0.000015478 -0.000005299 9 1 0.000007326 -0.000003373 0.000003526 10 1 0.000000374 -0.000002748 0.000000383 11 1 0.000002006 -0.000002778 -0.000001065 12 6 0.000000402 0.000015781 -0.000014884 13 1 0.000003775 -0.000001949 0.000007197 14 1 0.000001730 0.000005540 0.000003045 15 1 -0.000001669 0.000005052 0.000002263 16 7 0.000013840 -0.000006841 0.000004907 17 8 -0.000009100 -0.000026180 -0.000009628 18 1 -0.000007119 0.000036231 0.000008306 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036231 RMS 0.000009371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000033631 RMS 0.000005373 Search for a local minimum. Step number 8 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -4.72D-08 DEPred=-1.72D-07 R= 2.74D-01 Trust test= 2.74D-01 RLast= 4.38D-03 DXMaxT set to 4.10D-01 ITU= 0 -1 1 1 1 1 1 0 Eigenvalues --- 0.00244 0.00250 0.00356 0.00417 0.01298 Eigenvalues --- 0.04674 0.04997 0.05195 0.05834 0.05925 Eigenvalues --- 0.05969 0.06015 0.06047 0.06091 0.06466 Eigenvalues --- 0.06576 0.09975 0.13137 0.13612 0.14584 Eigenvalues --- 0.14879 0.15274 0.15824 0.16000 0.16000 Eigenvalues --- 0.16000 0.16038 0.16910 0.17688 0.20389 Eigenvalues --- 0.24286 0.28028 0.31104 0.31586 0.34167 Eigenvalues --- 0.34625 0.34783 0.34790 0.34792 0.34793 Eigenvalues --- 0.34793 0.34797 0.34856 0.34877 0.35395 Eigenvalues --- 0.36522 0.47778 0.50647 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-5.17451450D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.95715 -0.00295 0.03808 -0.00488 0.01261 Iteration 1 RMS(Cart)= 0.00021137 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05558 0.00000 0.00000 -0.00001 -0.00001 2.05557 R2 2.06000 0.00000 0.00000 0.00000 -0.00001 2.06000 R3 2.06257 0.00000 0.00000 0.00000 0.00000 2.06257 R4 2.89674 -0.00001 0.00000 -0.00006 -0.00005 2.89669 R5 2.07100 0.00000 0.00000 0.00001 0.00001 2.07101 R6 2.07100 0.00000 0.00000 0.00001 0.00001 2.07101 R7 2.90426 -0.00001 -0.00004 -0.00003 -0.00007 2.90419 R8 2.69205 0.00000 0.00003 -0.00002 0.00001 2.69207 R9 2.06090 0.00000 0.00000 0.00000 -0.00001 2.06090 R10 2.06239 0.00000 0.00000 0.00001 0.00001 2.06240 R11 2.06239 0.00000 0.00000 0.00001 0.00001 2.06240 R12 2.87895 0.00000 0.00005 -0.00002 0.00003 2.87898 R13 2.06257 0.00000 0.00000 0.00000 0.00000 2.06257 R14 2.06001 0.00000 0.00000 -0.00001 -0.00001 2.05999 R15 2.05558 0.00000 0.00000 -0.00001 -0.00001 2.05557 R16 2.89675 -0.00002 0.00001 -0.00007 -0.00006 2.89669 R17 1.87646 0.00003 0.00003 0.00004 0.00007 1.87653 A1 1.95259 0.00000 0.00002 -0.00001 0.00001 1.95260 A2 1.93172 -0.00001 0.00000 -0.00006 -0.00006 1.93165 A3 1.86907 0.00000 -0.00002 0.00005 0.00003 1.86910 A4 1.92938 0.00000 0.00001 -0.00002 -0.00001 1.92937 A5 1.88968 0.00000 -0.00001 0.00000 -0.00001 1.88967 A6 1.88881 0.00001 0.00000 0.00004 0.00005 1.88886 A7 1.93090 0.00000 0.00000 -0.00005 -0.00005 1.93085 A8 1.85629 0.00000 0.00004 -0.00004 0.00000 1.85628 A9 1.99727 0.00000 -0.00001 0.00003 0.00002 1.99729 A10 1.85628 0.00000 0.00002 -0.00002 0.00000 1.85628 A11 1.99727 0.00000 -0.00003 0.00003 0.00000 1.99727 A12 1.81001 0.00001 -0.00001 0.00005 0.00004 1.81005 A13 1.92259 0.00000 0.00002 0.00000 0.00002 1.92261 A14 1.92259 0.00000 0.00002 0.00001 0.00003 1.92261 A15 1.88930 0.00000 -0.00002 0.00000 -0.00001 1.88928 A16 1.93070 0.00000 0.00002 -0.00002 -0.00001 1.93069 A17 1.89893 0.00000 -0.00002 0.00000 -0.00002 1.89891 A18 1.89893 0.00000 -0.00002 0.00001 -0.00001 1.89892 A19 1.92938 0.00000 0.00001 -0.00002 -0.00001 1.92937 A20 1.93171 -0.00001 0.00000 -0.00005 -0.00005 1.93165 A21 1.88879 0.00001 -0.00001 0.00008 0.00008 1.88887 A22 1.95259 0.00000 0.00001 0.00000 0.00001 1.95260 A23 1.88970 0.00000 0.00001 -0.00005 -0.00004 1.88966 A24 1.86907 0.00000 -0.00002 0.00003 0.00002 1.86909 A25 1.89812 0.00000 0.00002 -0.00003 -0.00001 1.89811 A26 1.92624 0.00000 -0.00001 0.00000 -0.00001 1.92622 A27 1.90897 0.00000 0.00000 0.00001 0.00001 1.90898 A28 1.90572 0.00000 0.00001 0.00001 0.00002 1.90575 A29 1.89811 -0.00001 -0.00001 -0.00001 -0.00001 1.89810 A30 1.92623 0.00000 -0.00001 0.00001 0.00000 1.92623 A31 1.94417 0.00000 -0.00005 0.00003 -0.00003 1.94414 D1 0.94489 0.00000 0.00006 0.00012 0.00018 0.94507 D2 3.03503 0.00000 0.00008 0.00011 0.00019 3.03522 D3 -1.12578 0.00000 0.00005 0.00014 0.00019 -1.12559 D4 3.05319 0.00000 0.00006 0.00014 0.00020 3.05339 D5 -1.13985 0.00000 0.00008 0.00013 0.00022 -1.13964 D6 0.98251 0.00000 0.00006 0.00016 0.00021 0.98273 D7 -1.13818 0.00000 0.00007 0.00014 0.00021 -1.13797 D8 0.95197 0.00000 0.00009 0.00014 0.00022 0.95219 D9 3.07433 0.00000 0.00006 0.00016 0.00022 3.07456 D10 1.07365 0.00000 -0.00016 -0.00020 -0.00037 1.07328 D11 -1.02921 0.00000 -0.00016 -0.00020 -0.00036 -1.02957 D12 -3.13205 0.00000 -0.00015 -0.00021 -0.00037 -3.13241 D13 3.13245 0.00000 -0.00013 -0.00029 -0.00042 3.13203 D14 1.02960 0.00000 -0.00014 -0.00028 -0.00042 1.02918 D15 -1.07324 0.00000 -0.00013 -0.00030 -0.00042 -1.07367 D16 -1.03855 0.00000 -0.00016 -0.00024 -0.00041 -1.03895 D17 -3.14140 0.00000 -0.00017 -0.00023 -0.00040 3.14138 D18 1.03894 0.00000 -0.00015 -0.00025 -0.00040 1.03854 D19 1.12693 0.00000 -0.00002 0.00001 -0.00001 1.12692 D20 -1.12743 0.00000 0.00003 0.00002 0.00004 -1.12739 D21 3.14135 0.00000 0.00002 0.00000 0.00002 3.14137 D22 1.05599 0.00000 -0.00006 0.00022 0.00015 1.05614 D23 3.14153 0.00000 -0.00004 0.00019 0.00015 -3.14151 D24 -1.05613 0.00000 -0.00004 0.00019 0.00015 -1.05598 D25 -3.13796 0.00000 -0.00006 0.00022 0.00016 -3.13780 D26 -1.05242 0.00000 -0.00003 0.00019 0.00016 -1.05226 D27 1.03311 0.00000 -0.00004 0.00020 0.00016 1.03327 D28 -1.03325 0.00000 -0.00006 0.00019 0.00014 -1.03312 D29 1.05229 0.00000 -0.00003 0.00017 0.00013 1.05242 D30 3.13782 0.00000 -0.00004 0.00017 0.00013 3.13795 D31 -3.07437 0.00000 -0.00013 0.00002 -0.00012 -3.07449 D32 1.13813 0.00000 -0.00016 0.00005 -0.00011 1.13803 D33 -0.95200 0.00000 -0.00016 0.00004 -0.00012 -0.95213 D34 -0.98255 0.00000 -0.00013 0.00002 -0.00011 -0.98266 D35 -3.05323 0.00000 -0.00015 0.00005 -0.00010 -3.05332 D36 1.13983 0.00000 -0.00015 0.00003 -0.00012 1.13971 D37 1.12576 0.00000 -0.00012 0.00001 -0.00011 1.12566 D38 -0.94491 0.00000 -0.00014 0.00005 -0.00010 -0.94501 D39 -3.03505 0.00000 -0.00014 0.00003 -0.00011 -3.03516 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000744 0.001800 YES RMS Displacement 0.000211 0.001200 YES Predicted change in Energy=-8.891950D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0878 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0901 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0915 -DE/DX = 0.0 ! ! R4 R(1,16) 1.5329 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0959 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0959 -DE/DX = 0.0 ! ! R7 R(5,16) 1.5369 -DE/DX = 0.0 ! ! R8 R(5,17) 1.4246 -DE/DX = 0.0 ! ! R9 R(8,9) 1.0906 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0914 -DE/DX = 0.0 ! ! R11 R(8,11) 1.0914 -DE/DX = 0.0 ! ! R12 R(8,16) 1.5235 -DE/DX = 0.0 ! ! R13 R(12,13) 1.0915 -DE/DX = 0.0 ! ! R14 R(12,14) 1.0901 -DE/DX = 0.0 ! ! R15 R(12,15) 1.0878 -DE/DX = 0.0 ! ! R16 R(12,16) 1.5329 -DE/DX = 0.0 ! ! R17 R(17,18) 0.993 -DE/DX = 0.0 ! ! A1 A(2,1,3) 111.8749 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.6792 -DE/DX = 0.0 ! ! A3 A(2,1,16) 107.0898 -DE/DX = 0.0 ! ! A4 A(3,1,4) 110.5452 -DE/DX = 0.0 ! ! A5 A(3,1,16) 108.2707 -DE/DX = 0.0 ! ! A6 A(4,1,16) 108.2208 -DE/DX = 0.0 ! ! A7 A(6,5,7) 110.6322 -DE/DX = 0.0 ! ! A8 A(6,5,16) 106.3575 -DE/DX = 0.0 ! ! A9 A(6,5,17) 114.4353 -DE/DX = 0.0 ! ! A10 A(7,5,16) 106.357 -DE/DX = 0.0 ! ! A11 A(7,5,17) 114.4352 -DE/DX = 0.0 ! ! A12 A(16,5,17) 103.7059 -DE/DX = 0.0 ! ! A13 A(9,8,10) 110.1561 -DE/DX = 0.0 ! ! A14 A(9,8,11) 110.156 -DE/DX = 0.0 ! ! A15 A(9,8,16) 108.2487 -DE/DX = 0.0 ! ! A16 A(10,8,11) 110.621 -DE/DX = 0.0 ! ! A17 A(10,8,16) 108.8007 -DE/DX = 0.0 ! ! A18 A(11,8,16) 108.8007 -DE/DX = 0.0 ! ! A19 A(13,12,14) 110.5454 -DE/DX = 0.0 ! ! A20 A(13,12,15) 110.6786 -DE/DX = 0.0 ! ! A21 A(13,12,16) 108.2198 -DE/DX = 0.0 ! ! A22 A(14,12,15) 111.875 -DE/DX = 0.0 ! ! A23 A(14,12,16) 108.2718 -DE/DX = 0.0 ! ! A24 A(15,12,16) 107.0901 -DE/DX = 0.0 ! ! A25 A(1,16,5) 108.754 -DE/DX = 0.0 ! ! A26 A(1,16,8) 110.3652 -DE/DX = 0.0 ! ! A27 A(1,16,12) 109.3757 -DE/DX = 0.0 ! ! A28 A(5,16,8) 109.1899 -DE/DX = 0.0 ! ! A29 A(5,16,12) 108.7538 -DE/DX = 0.0 ! ! A30 A(8,16,12) 110.3646 -DE/DX = 0.0 ! ! A31 A(5,17,18) 111.3927 -DE/DX = 0.0 ! ! D1 D(2,1,16,5) 54.1383 -DE/DX = 0.0 ! ! D2 D(2,1,16,8) 173.8946 -DE/DX = 0.0 ! ! D3 D(2,1,16,12) -64.5027 -DE/DX = 0.0 ! ! D4 D(3,1,16,5) 174.9348 -DE/DX = 0.0 ! ! D5 D(3,1,16,8) -65.3088 -DE/DX = 0.0 ! ! D6 D(3,1,16,12) 56.2939 -DE/DX = 0.0 ! ! D7 D(4,1,16,5) -65.2127 -DE/DX = 0.0 ! ! D8 D(4,1,16,8) 54.5437 -DE/DX = 0.0 ! ! D9 D(4,1,16,12) 176.1464 -DE/DX = 0.0 ! ! D10 D(6,5,16,1) 61.5155 -DE/DX = 0.0 ! ! D11 D(6,5,16,8) -58.9693 -DE/DX = 0.0 ! ! D12 D(6,5,16,12) -179.4531 -DE/DX = 0.0 ! ! D13 D(7,5,16,1) 179.4763 -DE/DX = 0.0 ! ! D14 D(7,5,16,8) 58.9915 -DE/DX = 0.0 ! ! D15 D(7,5,16,12) -61.4924 -DE/DX = 0.0 ! ! D16 D(17,5,16,1) -59.5042 -DE/DX = 0.0 ! ! D17 D(17,5,16,8) 180.011 -DE/DX = 0.0 ! ! D18 D(17,5,16,12) 59.5271 -DE/DX = 0.0 ! ! D19 D(6,5,17,18) 64.5682 -DE/DX = 0.0 ! ! D20 D(7,5,17,18) -64.5969 -DE/DX = 0.0 ! ! D21 D(16,5,17,18) 179.986 -DE/DX = 0.0 ! ! D22 D(9,8,16,1) 60.5035 -DE/DX = 0.0 ! ! D23 D(9,8,16,5) -180.0037 -DE/DX = 0.0 ! ! D24 D(9,8,16,12) -60.5115 -DE/DX = 0.0 ! ! D25 D(10,8,16,1) -179.7919 -DE/DX = 0.0 ! ! D26 D(10,8,16,5) -60.2991 -DE/DX = 0.0 ! ! D27 D(10,8,16,12) 59.1931 -DE/DX = 0.0 ! ! D28 D(11,8,16,1) -59.201 -DE/DX = 0.0 ! ! D29 D(11,8,16,5) 60.2918 -DE/DX = 0.0 ! ! D30 D(11,8,16,12) 179.7839 -DE/DX = 0.0 ! ! D31 D(13,12,16,1) -176.1487 -DE/DX = 0.0 ! ! D32 D(13,12,16,5) 65.2102 -DE/DX = 0.0 ! ! D33 D(13,12,16,8) -54.5456 -DE/DX = 0.0 ! ! D34 D(14,12,16,1) -56.2959 -DE/DX = 0.0 ! ! D35 D(14,12,16,5) -174.937 -DE/DX = 0.0 ! ! D36 D(14,12,16,8) 65.3072 -DE/DX = 0.0 ! ! D37 D(15,12,16,1) 64.5015 -DE/DX = 0.0 ! ! D38 D(15,12,16,5) -54.1396 -DE/DX = 0.0 ! ! D39 D(15,12,16,8) -173.8954 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.306530 -0.183595 -0.767025 2 1 0 2.098715 0.208404 -0.132980 3 1 0 1.437602 -1.246505 -0.970438 4 1 0 1.244761 0.380108 -1.699613 5 6 0 -0.146324 1.477944 0.397039 6 1 0 -0.166807 2.052580 -0.535927 7 1 0 -1.101640 1.567217 0.926617 8 6 0 -1.191495 -0.385831 -0.889863 9 1 0 -1.080769 -1.434720 -1.167246 10 1 0 -2.114867 -0.241329 -0.326311 11 1 0 -1.183728 0.242058 -1.782490 12 6 0 0.008534 -0.857242 1.262763 13 1 0 -0.962653 -0.765474 1.752327 14 1 0 0.194738 -1.891531 0.973095 15 1 0 0.798513 -0.466410 1.900270 16 7 0 -0.011787 0.001259 -0.007013 17 8 0 1.001198 1.711849 1.208142 18 1 0 1.028130 2.648758 1.535997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087765 0.000000 3 H 1.090107 1.804208 0.000000 4 H 1.091466 1.792501 1.792973 0.000000 5 C 2.495304 2.633031 3.435322 2.745234 0.000000 6 H 2.687864 2.948889 3.694170 2.478680 1.095925 7 H 3.425354 3.634748 4.238349 3.716438 1.095925 8 C 2.509207 3.428042 2.767563 2.679123 2.494424 9 H 2.724828 3.725411 2.533052 2.997517 3.435663 10 H 3.450148 4.241923 3.747708 3.682288 2.711880 11 H 2.722818 3.673751 3.121957 2.433821 2.711819 12 C 2.501726 2.729938 2.679729 3.440198 2.495306 13 H 3.440191 3.724889 3.661430 4.254518 2.745200 14 H 2.679765 3.042739 2.395431 3.661456 3.435335 15 H 2.729932 2.505994 3.042688 3.724901 2.633046 16 N 1.532889 2.124382 2.141455 2.141806 1.536866 17 O 2.754491 2.294231 3.699799 3.207474 1.424573 18 H 3.661098 3.144353 4.650048 3.957634 2.011808 6 7 8 9 10 6 H 0.000000 7 H 1.802366 0.000000 8 C 2.668540 2.668720 0.000000 9 H 3.659939 3.660098 1.090582 0.000000 10 H 3.016769 2.422250 1.091370 1.789053 0.000000 11 H 2.421990 3.016959 1.091369 1.789052 1.794753 12 C 3.425361 2.687653 2.509202 2.724886 2.722744 13 H 3.716303 2.478419 2.679117 2.997624 2.433734 14 H 4.238382 3.694009 2.767560 2.533112 3.121843 15 H 3.634861 2.948596 3.428041 3.725450 3.673705 16 N 2.124076 2.124069 1.523474 2.133283 2.140968 17 O 2.126525 2.126524 3.689144 4.458469 3.984885 18 H 2.464989 2.465156 4.474400 5.331957 4.658242 11 12 13 14 15 11 H 0.000000 12 C 3.450147 0.000000 13 H 3.682244 1.091466 0.000000 14 H 3.747748 1.090108 1.792976 0.000000 15 H 4.241924 1.087765 1.792493 1.804209 0.000000 16 N 2.140968 1.532895 2.141799 2.141476 2.124389 17 O 3.984728 2.754740 3.207799 3.699996 2.294544 18 H 4.657990 3.661457 3.958155 4.650336 3.144787 16 17 18 16 N 0.000000 17 O 2.329991 0.000000 18 H 3.235978 0.992981 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 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 -0.364337 0.885917 1.251382 2 1 0 0.593179 1.402047 1.253694 3 1 0 -1.201132 1.582577 1.198735 4 1 0 -0.456955 0.241495 2.127418 5 6 0 0.849707 -0.898730 -0.000686 6 1 0 0.782621 -1.519421 0.900032 7 1 0 0.782583 -1.518066 -0.902334 8 6 0 -1.644574 -0.872005 -0.000346 9 1 0 -2.518043 -0.218996 0.000221 10 1 0 -1.639529 -1.492535 -0.898123 11 1 0 -1.639230 -1.493691 0.896630 12 6 0 -0.364669 0.887383 -1.250343 13 1 0 -0.457479 0.243966 -2.127099 14 1 0 -1.201466 1.583966 -1.196696 15 1 0 0.592836 1.403533 -1.252299 16 7 0 -0.396150 0.001156 0.000008 17 8 0 1.933713 0.025574 -0.000016 18 1 0 2.809208 -0.442956 -0.000156 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5039741 2.6996048 2.6963100 ********************************************************************** 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.22801 -14.56362 -10.41083 -10.35027 -10.33869 Alpha occ. eigenvalues -- -10.33819 -1.22906 -1.16766 -0.92055 -0.91373 Alpha occ. eigenvalues -- -0.90677 -0.79588 -0.72660 -0.69821 -0.69460 Alpha occ. eigenvalues -- -0.65613 -0.63880 -0.60223 -0.58799 -0.57878 Alpha occ. eigenvalues -- -0.57458 -0.56961 -0.56926 -0.52192 -0.45242 Alpha virt. eigenvalues -- -0.11002 -0.08400 -0.05567 -0.05446 -0.05163 Alpha virt. eigenvalues -- -0.03387 -0.00645 -0.00003 0.00077 0.01092 Alpha virt. eigenvalues -- 0.01144 0.01938 0.03230 0.04149 0.05461 Alpha virt. eigenvalues -- 0.06865 0.07076 0.45022 0.45377 0.45422 Alpha virt. eigenvalues -- 0.46161 0.48735 0.51026 0.57782 0.59489 Alpha virt. eigenvalues -- 0.60442 0.72923 0.77698 0.78500 0.79737 Alpha virt. eigenvalues -- 0.82790 0.84519 0.85240 0.86191 0.90371 Alpha virt. eigenvalues -- 0.90865 0.92174 0.93417 0.95375 0.98639 Alpha virt. eigenvalues -- 0.99763 1.20777 1.25047 1.26447 1.27900 Alpha virt. eigenvalues -- 1.47579 1.47612 1.69986 1.77741 1.79109 Alpha virt. eigenvalues -- 1.80531 2.55806 2.85915 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.372813 0.347067 0.359615 0.358980 -0.059606 -0.003702 2 H 0.347067 0.404576 -0.017100 -0.019426 -0.003954 -0.000324 3 H 0.359615 -0.017100 0.436811 -0.021459 0.002889 -0.000094 4 H 0.358980 -0.019426 -0.021459 0.445226 -0.000936 0.003224 5 C -0.059606 -0.003954 0.002889 -0.000936 5.075100 0.332680 6 H -0.003702 -0.000324 -0.000094 0.003224 0.332680 0.520826 7 H 0.003274 0.000395 -0.000043 -0.000077 0.332686 -0.043049 8 C -0.059477 0.002548 -0.000912 -0.001460 -0.061054 0.000739 9 H -0.000975 -0.000005 0.002076 -0.000223 0.002644 -0.000067 10 H 0.002814 -0.000071 -0.000025 0.000001 -0.001420 -0.000422 11 H -0.001145 -0.000022 -0.000173 0.002727 -0.001421 0.003354 12 C -0.061461 -0.000999 -0.001583 0.002739 -0.059611 0.003274 13 H 0.002739 0.000000 0.000019 -0.000082 -0.000937 -0.000077 14 H -0.001582 -0.000198 0.002754 0.000019 0.002889 -0.000043 15 H -0.000999 0.002415 -0.000198 0.000000 -0.003952 0.000395 16 N 0.178033 -0.026517 -0.024712 -0.025528 0.160780 -0.031584 17 O -0.006443 0.019821 0.000147 -0.000275 0.259580 -0.032498 18 H 0.000287 -0.000462 -0.000002 -0.000014 -0.033304 -0.000995 7 8 9 10 11 12 1 C 0.003274 -0.059477 -0.000975 0.002814 -0.001145 -0.061461 2 H 0.000395 0.002548 -0.000005 -0.000071 -0.000022 -0.000999 3 H -0.000043 -0.000912 0.002076 -0.000025 -0.000173 -0.001583 4 H -0.000077 -0.001460 -0.000223 0.000001 0.002727 0.002739 5 C 0.332686 -0.061054 0.002644 -0.001420 -0.001421 -0.059611 6 H -0.043049 0.000739 -0.000067 -0.000422 0.003354 0.003274 7 H 0.520822 0.000739 -0.000067 0.003352 -0.000422 -0.003703 8 C 0.000739 5.338925 0.362140 0.358914 0.358913 -0.059480 9 H -0.000067 0.362140 0.422818 -0.020142 -0.020141 -0.000974 10 H 0.003352 0.358914 -0.020142 0.436530 -0.020763 -0.001145 11 H -0.000422 0.358913 -0.020141 -0.020763 0.436530 0.002814 12 C -0.003703 -0.059480 -0.000974 -0.001145 0.002814 5.372798 13 H 0.003225 -0.001460 -0.000223 0.002728 0.000001 0.358976 14 H -0.000094 -0.000912 0.002076 -0.000173 -0.000025 0.359622 15 H -0.000325 0.002548 -0.000005 -0.000022 -0.000071 0.347075 16 N -0.031590 0.185318 -0.023727 -0.025581 -0.025581 0.178042 17 O -0.032501 0.001079 -0.000018 -0.000003 -0.000003 -0.006436 18 H -0.000992 -0.000083 0.000001 -0.000001 -0.000001 0.000287 13 14 15 16 17 18 1 C 0.002739 -0.001582 -0.000999 0.178033 -0.006443 0.000287 2 H 0.000000 -0.000198 0.002415 -0.026517 0.019821 -0.000462 3 H 0.000019 0.002754 -0.000198 -0.024712 0.000147 -0.000002 4 H -0.000082 0.000019 0.000000 -0.025528 -0.000275 -0.000014 5 C -0.000937 0.002889 -0.003952 0.160780 0.259580 -0.033304 6 H -0.000077 -0.000043 0.000395 -0.031584 -0.032498 -0.000995 7 H 0.003225 -0.000094 -0.000325 -0.031590 -0.032501 -0.000992 8 C -0.001460 -0.000912 0.002548 0.185318 0.001079 -0.000083 9 H -0.000223 0.002076 -0.000005 -0.023727 -0.000018 0.000001 10 H 0.002728 -0.000173 -0.000022 -0.025581 -0.000003 -0.000001 11 H 0.000001 -0.000025 -0.000071 -0.025581 -0.000003 -0.000001 12 C 0.358976 0.359622 0.347075 0.178042 -0.006436 0.000287 13 H 0.445224 -0.021457 -0.019427 -0.025530 -0.000274 -0.000014 14 H -0.021457 0.436794 -0.017102 -0.024710 0.000147 -0.000002 15 H -0.019427 -0.017102 0.404589 -0.026515 0.019807 -0.000461 16 N -0.025530 -0.024710 -0.026515 7.172904 -0.038653 0.003031 17 O -0.000274 0.000147 0.019807 -0.038653 8.107524 0.258163 18 H -0.000014 -0.000002 -0.000461 0.003031 0.258163 0.370979 Mulliken atomic charges: 1 1 C -0.430233 2 H 0.292254 3 H 0.261987 4 H 0.256562 5 C 0.056947 6 H 0.248363 7 H 0.248368 8 C -0.427026 9 H 0.274813 10 H 0.265428 11 H 0.265427 12 C -0.430236 13 H 0.256566 14 H 0.261995 15 H 0.292247 16 N -0.547880 17 O -0.549165 18 H 0.403582 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.380571 5 C 0.553678 8 C 0.378642 12 C 0.380573 16 N -0.547880 17 O -0.145583 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 607.9568 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6802 Y= -1.5918 Z= -0.0008 Tot= 1.7311 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.1456 YY= -30.4360 ZZ= -31.5769 XY= -3.4922 XZ= -0.0013 YZ= 0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.5739 YY= -1.7165 ZZ= -2.8574 XY= -3.4922 XZ= -0.0013 YZ= 0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 25.5974 YYY= -0.4335 ZZZ= 0.0009 XYY= 1.0676 XXY= -9.8622 XXZ= -0.0034 XZZ= -0.1994 YZZ= 0.9112 YYZ= -0.0011 XYZ= 0.0011 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -231.8332 YYYY= -186.4135 ZZZZ= -178.6329 XXXY= -22.6813 XXXZ= -0.0091 YYYX= -2.4178 YYYZ= -0.0118 ZZZX= 0.0029 ZZZY= 0.0062 XXYY= -76.5612 XXZZ= -90.8313 YYZZ= -56.2177 XXYZ= 0.0081 YYXZ= -0.0016 ZZXY= 0.3179 N-N= 2.837502679823D+02 E-N=-1.226147214037D+03 KE= 2.850837286527D+02 1\1\GINC-CX1-15-36-1\FOpt\RB3LYP\3-21G\C4H12N1O1(1+)\SCAN-USER-1\28-Fe b-2013\0\\# opt b3lyp/3-21g geom=connectivity\\[N(CH3)3(CH2OH]+ Optimi sation\\1,1\C,1.3065304076,-0.1835953644,-0.7670246038\H,2.0987152046, 0.2084044803,-0.1329797359\H,1.4376023764,-1.2465046034,-0.9704378202\ H,1.2447611389,0.380107954,-1.699612595\C,-0.1463244764,1.4779440247,0 .3970386524\H,-0.1668072341,2.0525804798,-0.5359272247\H,-1.1016403783 ,1.5672172303,0.9266165403\C,-1.1914949642,-0.3858306164,-0.8898628843 \H,-1.0807693165,-1.4347195224,-1.1672456042\H,-2.1148670277,-0.241328 7347,-0.3263109074\H,-1.1837276452,0.2420580371,-1.7824896554\C,0.0085 335216,-0.8572415324,1.26276316\H,-0.9626533346,-0.7654735484,1.752327 2801\H,0.194738252,-1.8915312997,0.9730949438\H,0.798512694,-0.4664095 933,1.9002701629\N,-0.0117872191,0.0012591074,-0.0070131722\O,1.001197 957,1.7118489901,1.2081415728\H,1.0281301439,2.6487577213,1.5359965205 \\Version=EM64L-G09RevC.01\State=1-A\HF=-287.80631\RMSD=5.514e-09\RMSF =9.371e-06\Dipole=-0.5780835,0.1873458,-0.307504\Quadrupole=-2.2937329 ,3.5958189,-1.3020861,0.6193701,0.096986,2.2929893\PG=C01 [X(C4H12N1O1 )]\\@ THE IRISH PIG 'TWAS AN EVENING IN NOVEMBER, AS I VERY WELL REMEMBER I WAS STROLLING DOWN THE STREET IN DRUNKEN PRIDE, BUT MY KNEES WERE ALL A'FLUTTER SO I LANDED IN THE GUTTER, AND A PIG CAME UP AND LAY DOWN BY MY SIDE. YES, I LAY THERE IN THE GUTTER THINKING THOUGHTS I COULD NOT UTTER WHEN A COLLEEN PASSING BY DID SOFTLY SAY, 'YE CAN TELL A MAN THAT BOOZES BY THE COMPANY THAT HE CHOOSES.' - AT THAT, THE PIG GOT UP AND WALKED AWAY! -- THE ECONOMIST, AUGUST 23, 1986 Job cpu time: 0 days 0 hours 4 minutes 44.2 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 28 13:24:00 2013.