Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/69718/Gau-28973.inp -scrdir=/home/scan-user-1/run/69718/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 28974. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 21-Jan-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3661631.cx1b/rwf ---------------------------------------- # opt b3lyp/6-31g(d,p) 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=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//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=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//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: N 0. 0. 0. C 0.87146 0.87146 0.87146 H 1.49653 0.23338 1.49653 C -0.87146 -0.87146 0.87146 H -1.49653 -0.23338 1.49653 H -1.49653 -1.49653 0.23338 H -0.23338 -1.49653 1.49653 C -0.87146 0.87146 -0.87146 H -0.23338 1.49653 -1.49653 H -1.49653 0.23338 -1.49653 H -1.49653 1.49653 -0.23338 C 0.87146 -0.87146 -0.87146 H 1.49653 -0.23338 -1.49653 H 1.49653 -1.49653 -0.23338 H 0.23338 -1.49653 -1.49653 H 1.48494 1.48494 0.24521 H -0.10595 1.82894 1.82894 O 0.24521 1.48494 1.48494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5094 estimate D2E/DX2 ! ! R2 R(1,4) 1.5094 estimate D2E/DX2 ! ! R3 R(1,8) 1.5094 estimate D2E/DX2 ! ! R4 R(1,12) 1.5094 estimate D2E/DX2 ! ! R5 R(2,3) 1.0902 estimate D2E/DX2 ! ! R6 R(2,16) 1.07 estimate D2E/DX2 ! ! R7 R(2,18) 1.07 estimate D2E/DX2 ! ! R8 R(4,5) 1.0902 estimate D2E/DX2 ! ! R9 R(4,6) 1.0902 estimate D2E/DX2 ! ! R10 R(4,7) 1.0902 estimate D2E/DX2 ! ! R11 R(8,9) 1.0902 estimate D2E/DX2 ! ! R12 R(8,10) 1.0902 estimate D2E/DX2 ! ! R13 R(8,11) 1.0902 estimate D2E/DX2 ! ! R14 R(12,13) 1.0902 estimate D2E/DX2 ! ! R15 R(12,14) 1.0902 estimate D2E/DX2 ! ! R16 R(12,15) 1.0902 estimate D2E/DX2 ! ! R17 R(17,18) 0.6 estimate D2E/DX2 ! ! A1 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,8) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,12) 109.4712 estimate D2E/DX2 ! ! A4 A(4,1,8) 109.4712 estimate D2E/DX2 ! ! A5 A(4,1,12) 109.4712 estimate D2E/DX2 ! ! A6 A(8,1,12) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 108.9132 estimate D2E/DX2 ! ! A8 A(1,2,16) 108.9132 estimate D2E/DX2 ! ! A9 A(1,2,18) 108.9132 estimate D2E/DX2 ! ! A10 A(3,2,16) 110.0234 estimate D2E/DX2 ! ! A11 A(3,2,18) 110.0234 estimate D2E/DX2 ! ! A12 A(16,2,18) 110.0234 estimate D2E/DX2 ! ! A13 A(1,4,5) 108.9132 estimate D2E/DX2 ! ! A14 A(1,4,6) 108.9132 estimate D2E/DX2 ! ! A15 A(1,4,7) 108.9132 estimate D2E/DX2 ! ! A16 A(5,4,6) 110.0234 estimate D2E/DX2 ! ! A17 A(5,4,7) 110.0234 estimate D2E/DX2 ! ! A18 A(6,4,7) 110.0234 estimate D2E/DX2 ! ! A19 A(1,8,9) 108.9132 estimate D2E/DX2 ! ! A20 A(1,8,10) 108.9132 estimate D2E/DX2 ! ! A21 A(1,8,11) 108.9132 estimate D2E/DX2 ! ! A22 A(9,8,10) 110.0234 estimate D2E/DX2 ! ! A23 A(9,8,11) 110.0234 estimate D2E/DX2 ! ! A24 A(10,8,11) 110.0234 estimate D2E/DX2 ! ! A25 A(1,12,13) 108.9132 estimate D2E/DX2 ! ! A26 A(1,12,14) 108.9132 estimate D2E/DX2 ! ! A27 A(1,12,15) 108.9132 estimate D2E/DX2 ! ! A28 A(13,12,14) 110.0234 estimate D2E/DX2 ! ! A29 A(13,12,15) 110.0234 estimate D2E/DX2 ! ! A30 A(14,12,15) 110.0234 estimate D2E/DX2 ! ! A31 L(2,18,17,5,-1) 180.0 estimate D2E/DX2 ! ! A32 L(2,18,17,5,-2) 180.0 estimate D2E/DX2 ! ! D1 D(4,1,2,3) 60.0 estimate D2E/DX2 ! ! D2 D(4,1,2,16) 180.0 estimate D2E/DX2 ! ! D3 D(4,1,2,18) -60.0 estimate D2E/DX2 ! ! D4 D(8,1,2,3) 180.0 estimate D2E/DX2 ! ! D5 D(8,1,2,16) -60.0 estimate D2E/DX2 ! ! D6 D(8,1,2,18) 60.0 estimate D2E/DX2 ! ! D7 D(12,1,2,3) -60.0 estimate D2E/DX2 ! ! D8 D(12,1,2,16) 60.0 estimate D2E/DX2 ! ! D9 D(12,1,2,18) 180.0 estimate D2E/DX2 ! ! D10 D(2,1,4,5) 60.0 estimate D2E/DX2 ! ! D11 D(2,1,4,6) 180.0 estimate D2E/DX2 ! ! D12 D(2,1,4,7) -60.0 estimate D2E/DX2 ! ! D13 D(8,1,4,5) -60.0 estimate D2E/DX2 ! ! D14 D(8,1,4,6) 60.0 estimate D2E/DX2 ! ! D15 D(8,1,4,7) 180.0 estimate D2E/DX2 ! ! D16 D(12,1,4,5) 180.0 estimate D2E/DX2 ! ! D17 D(12,1,4,6) -60.0 estimate D2E/DX2 ! ! D18 D(12,1,4,7) 60.0 estimate D2E/DX2 ! ! D19 D(2,1,8,9) 60.0 estimate D2E/DX2 ! ! D20 D(2,1,8,10) 180.0 estimate D2E/DX2 ! ! D21 D(2,1,8,11) -60.0 estimate D2E/DX2 ! ! D22 D(4,1,8,9) 180.0 estimate D2E/DX2 ! ! D23 D(4,1,8,10) -60.0 estimate D2E/DX2 ! ! D24 D(4,1,8,11) 60.0 estimate D2E/DX2 ! ! D25 D(12,1,8,9) -60.0 estimate D2E/DX2 ! ! D26 D(12,1,8,10) 60.0 estimate D2E/DX2 ! ! D27 D(12,1,8,11) 180.0 estimate D2E/DX2 ! ! D28 D(2,1,12,13) -60.0 estimate D2E/DX2 ! ! D29 D(2,1,12,14) 60.0 estimate D2E/DX2 ! ! D30 D(2,1,12,15) 180.0 estimate D2E/DX2 ! ! D31 D(4,1,12,13) 180.0 estimate D2E/DX2 ! ! D32 D(4,1,12,14) -60.0 estimate D2E/DX2 ! ! D33 D(4,1,12,15) 60.0 estimate D2E/DX2 ! ! D34 D(8,1,12,13) 60.0 estimate D2E/DX2 ! ! D35 D(8,1,12,14) 180.0 estimate D2E/DX2 ! ! D36 D(8,1,12,15) -60.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 95 maximum allowed number of steps= 108. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 2 6 0 0.871455 0.871455 0.871455 3 1 0 1.496526 0.233381 1.496526 4 6 0 -0.871455 -0.871455 0.871455 5 1 0 -1.496526 -0.233381 1.496526 6 1 0 -1.496526 -1.496526 0.233381 7 1 0 -0.233381 -1.496526 1.496526 8 6 0 -0.871455 0.871455 -0.871455 9 1 0 -0.233381 1.496526 -1.496526 10 1 0 -1.496526 0.233381 -1.496526 11 1 0 -1.496526 1.496526 -0.233381 12 6 0 0.871455 -0.871455 -0.871455 13 1 0 1.496526 -0.233381 -1.496526 14 1 0 1.496526 -1.496526 -0.233381 15 1 0 0.233381 -1.496526 -1.496526 16 1 0 1.484937 1.484937 0.245212 17 1 0 -0.105953 1.828945 1.828945 18 8 0 0.245212 1.484937 1.484937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509404 0.000000 3 H 2.129236 1.090214 0.000000 4 C 1.509404 2.464847 2.686766 0.000000 5 H 2.129236 2.686766 3.029229 1.090214 0.000000 6 H 2.129236 3.409077 3.680553 1.090214 1.786357 7 H 2.129236 2.686766 2.446458 1.090214 1.786357 8 C 1.509404 2.464847 3.409077 2.464847 2.686766 9 H 2.129236 2.686766 3.680553 3.409077 3.680553 10 H 2.129236 3.409077 4.232815 2.686766 3.029229 11 H 2.129236 2.686766 3.680553 2.686766 2.446458 12 C 1.509404 2.464847 2.686766 2.464847 3.409077 13 H 2.129236 2.686766 3.029229 3.409077 4.232815 14 H 2.129236 2.686766 2.446458 2.686766 3.680553 15 H 2.129236 3.409077 3.680553 2.686766 3.680553 16 H 2.114285 1.070000 1.769834 3.390773 3.661628 17 H 2.588688 1.670000 2.285665 2.965626 2.509459 18 O 2.114285 1.070000 1.769834 2.678784 2.446712 6 7 8 9 10 6 H 0.000000 7 H 1.786357 0.000000 8 C 2.686766 3.409077 0.000000 9 H 3.680553 4.232815 1.090214 0.000000 10 H 2.446458 3.680553 1.090214 1.786357 0.000000 11 H 3.029229 3.680553 1.090214 1.786357 1.786357 12 C 2.686766 2.686766 2.464847 2.686766 2.686766 13 H 3.680553 3.680553 2.686766 2.446458 3.029229 14 H 3.029229 2.446458 3.409077 3.680553 3.680553 15 H 2.446458 3.029229 2.686766 3.029229 2.446458 16 H 4.216441 3.661628 2.678784 2.446712 3.672759 17 H 3.941862 3.344473 2.965626 3.344473 3.941862 18 O 3.672759 3.019653 2.678784 3.019653 3.672759 11 12 13 14 15 11 H 0.000000 12 C 3.409077 0.000000 13 H 3.680553 1.090214 0.000000 14 H 4.232815 1.090214 1.786357 0.000000 15 H 3.680553 1.090214 1.786357 1.786357 0.000000 16 H 3.019653 2.678784 2.446712 3.019653 3.672759 17 H 2.509459 3.942036 4.228461 4.228461 4.715152 18 O 2.446712 3.390773 3.661628 3.661628 4.216441 16 17 18 16 H 0.000000 17 H 2.271009 0.000000 18 O 1.753236 0.600000 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 7 0 -0.340102 0.001586 0.000226 2 6 0 0.964373 -0.737944 -0.172233 3 1 0 1.010828 -1.547256 0.556754 4 6 0 -0.416280 0.568375 1.397097 5 1 0 0.418288 1.253785 1.546348 6 1 0 -1.361108 1.100109 1.511663 7 1 0 -0.359525 -0.250683 2.114376 8 6 0 -0.417630 1.125902 -1.003868 9 1 0 -0.361842 0.706744 -2.008736 10 1 0 -1.362448 1.653477 -0.871390 11 1 0 0.416948 1.807152 -0.836705 12 6 0 -1.490870 -0.949988 -0.220092 13 1 0 -1.427075 -1.353660 -1.230807 14 1 0 -1.426097 -1.757718 0.509252 15 1 0 -2.427681 -0.406927 -0.093461 16 1 0 1.009007 -1.135683 -1.164559 17 1 0 2.226995 0.326902 0.074324 18 8 0 1.773358 -0.055677 -0.014259 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6132833 2.9739976 2.9711469 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 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. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 299.2169166644 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 150 RedAO= T NBF= 150 NBsUse= 150 1.00D-06 NBFU= 150 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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=66091786. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -288.896825275 A.U. after 13 cycles Convg = 0.5969D-08 -V/T = 1.9984 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.33935 -14.62005 -10.46309 -10.40775 -10.40756 Alpha occ. eigenvalues -- -10.40239 -1.43164 -1.18638 -1.09097 -0.92003 Alpha occ. eigenvalues -- -0.91672 -0.85183 -0.77254 -0.75244 -0.74713 Alpha occ. eigenvalues -- -0.67005 -0.66494 -0.61064 -0.59827 -0.59817 Alpha occ. eigenvalues -- -0.57389 -0.57157 -0.57032 -0.50611 -0.46400 Alpha virt. eigenvalues -- -0.11232 -0.06604 -0.05951 -0.05592 -0.05400 Alpha virt. eigenvalues -- -0.03599 -0.02177 -0.01747 -0.00731 -0.00075 Alpha virt. eigenvalues -- 0.01737 0.01805 0.02609 0.04220 0.05316 Alpha virt. eigenvalues -- 0.05480 0.14863 0.27369 0.29882 0.30225 Alpha virt. eigenvalues -- 0.31413 0.36762 0.39602 0.41632 0.46477 Alpha virt. eigenvalues -- 0.51712 0.55278 0.56284 0.56968 0.57929 Alpha virt. eigenvalues -- 0.61509 0.62962 0.67983 0.68185 0.69972 Alpha virt. eigenvalues -- 0.70528 0.72154 0.72862 0.73428 0.73752 Alpha virt. eigenvalues -- 0.73995 0.76746 0.78296 0.78408 0.90056 Alpha virt. eigenvalues -- 0.90322 0.97714 1.05168 1.06440 1.16263 Alpha virt. eigenvalues -- 1.24354 1.26169 1.26937 1.29799 1.31412 Alpha virt. eigenvalues -- 1.40881 1.48862 1.50929 1.61663 1.63094 Alpha virt. eigenvalues -- 1.63326 1.65213 1.65845 1.67296 1.69506 Alpha virt. eigenvalues -- 1.70983 1.81822 1.83033 1.83096 1.84036 Alpha virt. eigenvalues -- 1.87856 1.88329 1.89270 1.89799 1.92727 Alpha virt. eigenvalues -- 1.93151 1.93767 1.94233 2.03071 2.04313 Alpha virt. eigenvalues -- 2.07260 2.14430 2.14974 2.21129 2.22410 Alpha virt. eigenvalues -- 2.24323 2.31800 2.40774 2.43065 2.44453 Alpha virt. eigenvalues -- 2.46336 2.47789 2.47978 2.48336 2.50754 Alpha virt. eigenvalues -- 2.58365 2.63173 2.67384 2.70192 2.71696 Alpha virt. eigenvalues -- 2.73764 2.74811 2.77170 2.81667 2.98575 Alpha virt. eigenvalues -- 3.04330 3.05002 3.14642 3.21240 3.22499 Alpha virt. eigenvalues -- 3.22999 3.23776 3.25113 3.30861 3.33214 Alpha virt. eigenvalues -- 3.58680 3.63656 3.65711 4.01422 4.04794 Alpha virt. eigenvalues -- 4.33044 4.34986 4.35963 4.37254 8.12862 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 7.060645 0.172255 -0.047125 0.227426 -0.033355 -0.027370 2 C 0.172255 4.784172 0.411124 -0.042428 -0.006174 0.003005 3 H -0.047125 0.411124 0.638551 -0.009579 -0.000228 -0.000117 4 C 0.227426 -0.042428 -0.009579 4.938559 0.388896 0.395079 5 H -0.033355 -0.006174 -0.000228 0.388896 0.517630 -0.023984 6 H -0.027370 0.003005 -0.000117 0.395079 -0.023984 0.494371 7 H -0.030635 0.000963 0.004718 0.387138 -0.023586 -0.022810 8 C 0.227041 -0.041877 0.006215 -0.050383 -0.002666 -0.002967 9 H -0.030629 0.000833 -0.000109 0.004005 0.000033 0.000027 10 H -0.027366 0.002989 -0.000108 -0.002977 -0.000529 0.002889 11 H -0.033368 -0.006142 0.000224 -0.002671 0.003591 -0.000527 12 C 0.230670 -0.036808 -0.001140 -0.039992 0.004139 -0.003319 13 H -0.029284 -0.002515 -0.000676 0.004084 -0.000195 0.000026 14 H -0.029293 -0.002385 0.004568 -0.003375 0.000031 -0.000404 15 H -0.027983 0.002655 -0.000163 -0.003724 -0.000041 0.003119 16 H -0.047570 0.412216 -0.048530 0.006342 0.000229 -0.000115 17 H 0.002958 -0.137803 0.006068 0.001836 0.000498 -0.000003 18 O -0.129222 0.316363 -0.069407 0.009448 0.007988 0.000114 7 8 9 10 11 12 1 N -0.030635 0.227041 -0.030629 -0.027366 -0.033368 0.230670 2 C 0.000963 -0.041877 0.000833 0.002989 -0.006142 -0.036808 3 H 0.004718 0.006215 -0.000109 -0.000108 0.000224 -0.001140 4 C 0.387138 -0.050383 0.004005 -0.002977 -0.002671 -0.039992 5 H -0.023586 -0.002666 0.000033 -0.000529 0.003591 0.004139 6 H -0.022810 -0.002967 0.000027 0.002889 -0.000527 -0.003319 7 H 0.500700 0.004004 -0.000197 0.000027 0.000033 -0.002668 8 C 0.004004 4.938724 0.387155 0.395129 0.388898 -0.040030 9 H -0.000197 0.387155 0.501029 -0.022805 -0.023621 -0.002665 10 H 0.000027 0.395129 -0.022805 0.494057 -0.023941 -0.003311 11 H 0.000033 0.388898 -0.023621 -0.023941 0.517524 0.004142 12 C -0.002668 -0.040030 -0.002665 -0.003311 0.004142 4.905530 13 H 0.000004 -0.003361 0.003195 -0.000407 0.000030 0.390371 14 H 0.003191 0.004086 0.000003 0.000027 -0.000195 0.390361 15 H -0.000430 -0.003678 -0.000434 0.003110 -0.000040 0.393004 16 H -0.000109 -0.009298 0.004658 -0.000128 -0.000235 -0.001088 17 H -0.000060 0.001841 -0.000061 -0.000003 0.000494 -0.000214 18 O -0.001116 0.009323 -0.001100 0.000118 0.007966 0.003916 13 14 15 16 17 18 1 N -0.029284 -0.029293 -0.027983 -0.047570 0.002958 -0.129222 2 C -0.002515 -0.002385 0.002655 0.412216 -0.137803 0.316363 3 H -0.000676 0.004568 -0.000163 -0.048530 0.006068 -0.069407 4 C 0.004084 -0.003375 -0.003724 0.006342 0.001836 0.009448 5 H -0.000195 0.000031 -0.000041 0.000229 0.000498 0.007988 6 H 0.000026 -0.000404 0.003119 -0.000115 -0.000003 0.000114 7 H 0.000004 0.003191 -0.000430 -0.000109 -0.000060 -0.001116 8 C -0.003361 0.004086 -0.003678 -0.009298 0.001841 0.009323 9 H 0.003195 0.000003 -0.000434 0.004658 -0.000061 -0.001100 10 H -0.000407 0.000027 0.003110 -0.000128 -0.000003 0.000118 11 H 0.000030 -0.000195 -0.000040 -0.000235 0.000494 0.007966 12 C 0.390371 0.390361 0.393004 -0.001088 -0.000214 0.003916 13 H 0.502897 -0.022993 -0.024160 0.004532 -0.000004 0.000049 14 H -0.022993 0.502478 -0.024131 -0.000691 -0.000004 0.000046 15 H -0.024160 -0.024131 0.509254 -0.000180 0.000006 -0.000156 16 H 0.004532 -0.000691 -0.000180 0.633480 0.006364 -0.068201 17 H -0.000004 -0.000004 0.000006 0.006364 0.566595 0.518948 18 O 0.000049 0.000046 -0.000156 -0.068201 0.518948 7.370865 Mulliken atomic charges: 1 1 N -0.427795 2 C 0.169558 3 H 0.105715 4 C -0.207685 5 H 0.167723 6 H 0.182985 7 H 0.180832 8 C -0.208158 9 H 0.180682 10 H 0.183228 11 H 0.167835 12 C -0.190898 13 H 0.178407 14 H 0.178681 15 H 0.173972 16 H 0.108323 17 H 0.032542 18 O 0.024056 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.427795 2 C 0.383596 4 C 0.323854 8 C 0.323587 12 C 0.340161 18 O 0.056597 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 569.1048 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2077 Y= 0.7392 Z= 0.1539 Tot= 0.7831 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.8237 YY= -31.1820 ZZ= -30.9698 XY= 1.1522 XZ= 0.2494 YZ= -0.0330 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.5015 YY= -1.8568 ZZ= -1.6446 XY= 1.1522 XZ= 0.2494 YZ= -0.0330 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.7503 YYY= 1.8429 ZZZ= 1.0659 XYY= 1.1270 XXY= 2.1951 XXZ= 0.4699 XZZ= 0.9150 YZZ= 1.4990 YYZ= -0.3950 XYZ= 0.0748 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -246.2106 YYYY= -187.9642 ZZZZ= -176.9963 XXXY= 6.8615 XXXZ= 1.4904 YYYX= 3.0667 YYYZ= -2.9584 ZZZX= -0.2691 ZZZY= 0.5959 XXYY= -71.4195 XXZZ= -80.7384 YYZZ= -58.9856 XXYZ= 2.3492 YYXZ= 0.8400 ZZXY= -0.1484 N-N= 2.992169166644D+02 E-N=-1.260944953838D+03 KE= 2.893583817483D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.004772931 -0.041039540 -0.040456647 2 6 0.310984845 -0.276089415 -0.262134714 3 1 0.021134908 -0.029850531 -0.012141394 4 6 0.001224889 0.001758685 -0.001130687 5 1 -0.000660337 -0.001252611 -0.000201720 6 1 -0.000191152 0.000580951 0.000572529 7 1 0.000479964 -0.000222687 -0.000067972 8 6 0.001282325 -0.001050567 0.001801244 9 1 0.000484700 -0.000015834 -0.000250154 10 1 -0.000153095 0.000575874 0.000579328 11 1 -0.000760337 -0.000193687 -0.001264562 12 6 -0.003039283 0.000048355 0.000087315 13 1 0.000018529 0.000225329 0.000156592 14 1 -0.000021582 0.000186292 0.000238373 15 1 0.001044744 -0.000292038 -0.000353854 16 1 0.029381250 -0.005265712 -0.038048949 17 1 -0.917665384 0.907421029 0.907772236 18 8 0.561227946 -0.555523893 -0.555156963 ------------------------------------------------------------------- Cartesian Forces: Max 0.917665384 RMS 0.260704315 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 1.577824985 RMS 0.183861291 Search for a local minimum. Step number 1 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00245 0.00245 0.00245 0.00245 0.04746 Eigenvalues --- 0.04746 0.04746 0.05828 0.05828 0.05828 Eigenvalues --- 0.05828 0.05828 0.05828 0.05828 0.06078 Eigenvalues --- 0.06320 0.06320 0.14391 0.14391 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22532 0.31410 0.31410 0.31410 0.31410 Eigenvalues --- 0.34788 0.34788 0.34788 0.34788 0.34788 Eigenvalues --- 0.34788 0.34788 0.34788 0.34788 0.34788 Eigenvalues --- 0.37230 2.10776 3.62829 RFO step: Lambda=-7.15339454D-01 EMin= 2.44570670D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.693 Iteration 1 RMS(Cart)= 0.04361195 RMS(Int)= 0.00563853 Iteration 2 RMS(Cart)= 0.00553888 RMS(Int)= 0.00010801 Iteration 3 RMS(Cart)= 0.00002664 RMS(Int)= 0.00010593 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010593 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85236 0.04968 0.00000 0.03345 0.03345 2.88581 R2 2.85236 -0.00147 0.00000 -0.00099 -0.00099 2.85137 R3 2.85236 -0.00139 0.00000 -0.00094 -0.00094 2.85142 R4 2.85236 -0.00132 0.00000 -0.00089 -0.00089 2.85147 R5 2.06021 0.02262 0.00000 0.01475 0.01475 2.07496 R6 2.02201 0.03610 0.00000 0.02301 0.02301 2.04501 R7 2.02201 0.61255 0.00000 0.15042 0.15042 2.17243 R8 2.06021 -0.00047 0.00000 -0.00030 -0.00030 2.05990 R9 2.06021 -0.00056 0.00000 -0.00036 -0.00036 2.05984 R10 2.06021 0.00037 0.00000 0.00024 0.00024 2.06045 R11 2.06021 0.00042 0.00000 0.00027 0.00027 2.06048 R12 2.06021 -0.00058 0.00000 -0.00038 -0.00038 2.05983 R13 2.06021 -0.00042 0.00000 -0.00027 -0.00027 2.05993 R14 2.06021 0.00005 0.00000 0.00003 0.00003 2.06024 R15 2.06021 0.00003 0.00000 0.00002 0.00002 2.06022 R16 2.06021 -0.00024 0.00000 -0.00016 -0.00016 2.06005 R17 1.13384 1.57782 0.00000 0.25183 0.25183 1.38566 A1 1.91063 0.00001 0.00000 0.00003 0.00003 1.91066 A2 1.91063 -0.00007 0.00000 -0.00004 -0.00004 1.91059 A3 1.91063 0.00029 0.00000 0.00022 0.00022 1.91086 A4 1.91063 0.00051 0.00000 0.00042 0.00042 1.91105 A5 1.91063 -0.00038 0.00000 -0.00032 -0.00032 1.91031 A6 1.91063 -0.00035 0.00000 -0.00030 -0.00030 1.91033 A7 1.90089 -0.03164 0.00000 -0.02528 -0.02552 1.87538 A8 1.90089 -0.03142 0.00000 -0.02508 -0.02531 1.87558 A9 1.90089 0.02673 0.00000 0.02051 0.02064 1.92154 A10 1.92027 0.00800 0.00000 0.00444 0.00375 1.92402 A11 1.92027 0.01354 0.00000 0.01217 0.01231 1.93258 A12 1.92027 0.01403 0.00000 0.01261 0.01275 1.93302 A13 1.90089 0.00182 0.00000 0.00145 0.00145 1.90235 A14 1.90089 0.00014 0.00000 0.00010 0.00010 1.90099 A15 1.90089 -0.00072 0.00000 -0.00056 -0.00056 1.90033 A16 1.92027 -0.00111 0.00000 -0.00089 -0.00089 1.91938 A17 1.92027 -0.00023 0.00000 -0.00015 -0.00015 1.92012 A18 1.92027 0.00011 0.00000 0.00008 0.00008 1.92035 A19 1.90089 -0.00069 0.00000 -0.00054 -0.00054 1.90035 A20 1.90089 0.00008 0.00000 0.00005 0.00005 1.90095 A21 1.90089 0.00193 0.00000 0.00153 0.00153 1.90243 A22 1.92027 0.00010 0.00000 0.00007 0.00007 1.92034 A23 1.92027 -0.00026 0.00000 -0.00017 -0.00017 1.92010 A24 1.92027 -0.00114 0.00000 -0.00091 -0.00091 1.91936 A25 1.90089 -0.00060 0.00000 -0.00048 -0.00048 1.90041 A26 1.90089 -0.00068 0.00000 -0.00055 -0.00055 1.90035 A27 1.90089 0.00190 0.00000 0.00152 0.00152 1.90242 A28 1.92027 0.00021 0.00000 0.00013 0.00013 1.92040 A29 1.92027 -0.00043 0.00000 -0.00033 -0.00033 1.91995 A30 1.92027 -0.00039 0.00000 -0.00029 -0.00029 1.91998 A31 3.14159 0.00687 0.00000 0.00612 0.00612 3.14771 A32 3.14159 -0.00428 0.00000 -0.00381 -0.00381 3.13778 D1 1.04720 0.01347 0.00000 0.01192 0.01168 1.05888 D2 3.14159 -0.01425 0.00000 -0.01259 -0.01236 3.12923 D3 -1.04720 -0.00002 0.00000 -0.00001 -0.00001 -1.04721 D4 3.14159 0.01405 0.00000 0.01242 0.01219 -3.12940 D5 -1.04720 -0.01367 0.00000 -0.01209 -0.01186 -1.05906 D6 1.04720 0.00056 0.00000 0.00049 0.00049 1.04769 D7 -1.04720 0.01376 0.00000 0.01216 0.01193 -1.03527 D8 1.04720 -0.01397 0.00000 -0.01235 -0.01212 1.03508 D9 3.14159 0.00026 0.00000 0.00023 0.00023 -3.14136 D10 1.04720 0.00019 0.00000 0.00018 0.00018 1.04738 D11 3.14159 0.00001 0.00000 0.00002 0.00002 -3.14157 D12 -1.04720 -0.00019 0.00000 -0.00016 -0.00016 -1.04736 D13 -1.04720 -0.00004 0.00000 -0.00004 -0.00004 -1.04724 D14 1.04720 -0.00021 0.00000 -0.00020 -0.00020 1.04700 D15 3.14159 -0.00042 0.00000 -0.00038 -0.00038 3.14121 D16 3.14159 0.00032 0.00000 0.00027 0.00027 -3.14132 D17 -1.04720 0.00014 0.00000 0.00012 0.00012 -1.04708 D18 1.04720 -0.00006 0.00000 -0.00007 -0.00007 1.04713 D19 1.04720 0.00016 0.00000 0.00013 0.00013 1.04733 D20 3.14159 -0.00007 0.00000 -0.00008 -0.00008 3.14152 D21 -1.04720 -0.00026 0.00000 -0.00024 -0.00024 -1.04744 D22 3.14159 0.00044 0.00000 0.00040 0.00040 -3.14119 D23 -1.04720 0.00021 0.00000 0.00019 0.00019 -1.04701 D24 1.04720 0.00002 0.00000 0.00002 0.00002 1.04722 D25 -1.04720 0.00007 0.00000 0.00007 0.00007 -1.04712 D26 1.04720 -0.00016 0.00000 -0.00014 -0.00014 1.04706 D27 3.14159 -0.00035 0.00000 -0.00030 -0.00030 3.14129 D28 -1.04720 0.00029 0.00000 0.00026 0.00026 -1.04694 D29 1.04720 -0.00021 0.00000 -0.00019 -0.00019 1.04701 D30 3.14159 0.00004 0.00000 0.00004 0.00004 -3.14156 D31 3.14159 0.00033 0.00000 0.00029 0.00029 -3.14130 D32 -1.04720 -0.00017 0.00000 -0.00016 -0.00016 -1.04736 D33 1.04720 0.00008 0.00000 0.00006 0.00006 1.04726 D34 1.04720 0.00016 0.00000 0.00016 0.00016 1.04735 D35 3.14159 -0.00034 0.00000 -0.00029 -0.00029 3.14130 D36 -1.04720 -0.00009 0.00000 -0.00007 -0.00007 -1.04726 Item Value Threshold Converged? Maximum Force 1.577825 0.000450 NO RMS Force 0.183861 0.000300 NO Maximum Displacement 0.264454 0.001800 NO RMS Displacement 0.048625 0.001200 NO Predicted change in Energy=-3.565218D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.002560 -0.011362 -0.011137 2 6 0 0.888240 0.868275 0.868559 3 1 0 1.514618 0.201740 1.476037 4 6 0 -0.868420 -0.880769 0.861930 5 1 0 -1.491327 -0.242823 1.489007 6 1 0 -1.496262 -1.504332 0.225433 7 1 0 -0.229656 -1.507259 1.485095 8 6 0 -0.868258 0.861870 -0.880590 9 1 0 -0.229376 1.485019 -1.507007 10 1 0 -1.496072 0.225443 -1.504240 11 1 0 -1.491224 1.489001 -0.242726 12 6 0 0.869503 -0.884686 -0.884403 13 1 0 1.494629 -0.247717 -1.510575 14 1 0 1.494460 -1.510918 -0.247339 15 1 0 0.229788 -1.508796 -1.508609 16 1 0 1.505894 1.466901 0.211862 17 1 0 -0.172647 1.967783 1.968888 18 8 0 0.237838 1.538400 1.538999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.527107 0.000000 3 H 2.131530 1.098020 0.000000 4 C 1.508881 2.478921 2.688460 0.000000 5 H 2.129720 2.698486 3.038668 1.090052 0.000000 6 H 2.128707 3.424722 3.679686 1.090021 1.785511 7 H 2.128460 2.696844 2.441976 1.090341 1.786233 8 C 1.508909 2.478880 3.415781 2.464380 2.687667 9 H 2.128515 2.696804 3.686038 3.408401 3.681584 10 H 2.128692 3.424668 4.236375 2.686339 3.029657 11 H 2.129815 2.698537 3.694086 2.687743 2.449104 12 C 1.508933 2.479133 2.677344 2.463751 3.408604 13 H 2.128484 2.696929 3.020309 3.407864 4.232428 14 H 2.128432 2.696903 2.429738 2.685287 3.679386 15 H 2.129873 3.425632 3.672170 2.686993 3.681117 16 H 2.120143 1.082175 1.788533 3.401693 3.679346 17 H 2.805034 1.882849 2.491721 3.134279 2.618392 18 O 2.204551 1.149600 1.849538 2.744924 2.482995 6 7 8 9 10 6 H 0.000000 7 H 1.786351 0.000000 8 C 2.686371 3.408380 0.000000 9 H 3.680023 4.231595 1.090359 0.000000 10 H 2.446199 3.679971 1.090014 1.786353 0.000000 11 H 3.029726 3.681642 1.090068 1.786248 1.785503 12 C 2.685618 2.685194 2.463795 2.685270 2.685616 13 H 3.679434 3.678810 2.685386 2.444295 3.027906 14 H 3.027866 2.444159 3.407868 3.678859 3.679406 15 H 2.446665 3.028754 2.687038 3.028822 2.446671 16 H 4.223903 3.671360 2.682556 2.442540 3.673966 17 H 4.104531 3.509020 3.134715 3.509719 4.104853 18 O 3.740425 3.081801 2.745096 3.082092 3.740536 11 12 13 14 15 11 H 0.000000 12 C 3.408690 0.000000 13 H 3.679531 1.090231 0.000000 14 H 4.232474 1.090223 1.786460 0.000000 15 H 3.681185 1.090129 1.786098 1.786113 0.000000 16 H 3.031477 2.671470 2.430397 3.013038 3.666502 17 H 2.618991 4.167004 4.449147 4.448850 4.933715 18 O 2.483272 3.484713 3.750952 3.750792 4.309685 16 17 18 16 H 0.000000 17 H 2.481033 0.000000 18 O 1.836947 0.733261 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 7 0 -0.359545 0.002761 0.000125 2 6 0 0.948865 -0.781446 -0.071560 3 1 0 0.955791 -1.487952 0.768946 4 6 0 -0.423290 0.756573 1.305662 5 1 0 0.420708 1.444281 1.359879 6 1 0 -1.359897 1.312608 1.347340 7 1 0 -0.376128 0.042340 2.128152 8 6 0 -0.424384 0.978915 -1.148668 9 1 0 -0.378027 0.424123 -2.086185 10 1 0 -1.360993 1.533280 -1.088885 11 1 0 0.419596 1.665301 -1.079232 12 6 0 -1.524308 -0.952649 -0.085882 13 1 0 -1.469096 -1.492154 -1.031656 14 1 0 -1.468221 -1.653275 0.747523 15 1 0 -2.453543 -0.385008 -0.034039 16 1 0 0.954952 -1.317760 -1.011471 17 1 0 2.418274 0.391025 0.034601 18 8 0 1.844012 -0.063061 -0.006645 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6019213 2.8665045 2.8603050 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 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. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 293.6604128984 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 150 RedAO= T NBF= 150 NBsUse= 150 1.00D-06 NBFU= 150 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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=66091800. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.218310705 A.U. after 12 cycles Convg = 0.9151D-08 -V/T = 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.005485275 -0.025054092 -0.024679575 2 6 0.160355546 -0.141083148 -0.130311485 3 1 0.010857631 -0.017038029 -0.011231065 4 6 0.000757098 0.001517416 -0.000515393 5 1 0.000016057 -0.000813688 -0.000372887 6 1 -0.000065445 0.000299102 0.000219363 7 1 0.000322852 -0.000165900 -0.000049959 8 6 0.000835760 -0.000488193 0.001564626 9 1 0.000292525 -0.000031306 -0.000206962 10 1 -0.000082274 0.000227113 0.000278330 11 1 0.000047864 -0.000349666 -0.000813005 12 6 -0.001300243 0.001384903 0.001371910 13 1 0.000139950 0.000078390 -0.000055925 14 1 0.000118503 -0.000028442 0.000081883 15 1 0.000564363 -0.000042110 -0.000044923 16 1 0.016864521 -0.006065869 -0.023226836 17 1 -0.299471636 0.319718669 0.320285892 18 8 0.115232203 -0.132065151 -0.132293991 ------------------------------------------------------------------- Cartesian Forces: Max 0.320285892 RMS 0.086920947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.542640193 RMS 0.068784195 Search for a local minimum. Step number 2 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.21D-01 DEPred=-3.57D-01 R= 9.02D-01 SS= 1.41D+00 RLast= 3.01D-01 DXNew= 5.0454D-01 9.0444D-01 Trust test= 9.02D-01 RLast= 3.01D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.05889743 RMS(Int)= 0.03465599 Iteration 2 RMS(Cart)= 0.03218913 RMS(Int)= 0.01120550 Iteration 3 RMS(Cart)= 0.01071142 RMS(Int)= 0.00064315 Iteration 4 RMS(Cart)= 0.00002600 RMS(Int)= 0.00064296 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00064296 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88581 0.02912 0.06691 0.00000 0.06691 2.95272 R2 2.85137 -0.00149 -0.00198 0.00000 -0.00198 2.84939 R3 2.85142 -0.00148 -0.00187 0.00000 -0.00187 2.84955 R4 2.85147 -0.00186 -0.00178 0.00000 -0.00178 2.84969 R5 2.07496 0.01032 0.02950 0.00000 0.02950 2.10446 R6 2.04501 0.02037 0.04601 0.00000 0.04601 2.09103 R7 2.17243 0.32326 0.30084 0.00000 0.30084 2.47327 R8 2.05990 -0.00070 -0.00061 0.00000 -0.00061 2.05929 R9 2.05984 -0.00026 -0.00073 0.00000 -0.00073 2.05911 R10 2.06045 0.00026 0.00048 0.00000 0.00048 2.06093 R11 2.06048 0.00027 0.00055 0.00000 0.00055 2.06103 R12 2.05983 -0.00024 -0.00075 0.00000 -0.00075 2.05907 R13 2.05993 -0.00070 -0.00055 0.00000 -0.00055 2.05938 R14 2.06024 0.00016 0.00006 0.00000 0.00006 2.06030 R15 2.06022 0.00013 0.00004 0.00000 0.00004 2.06026 R16 2.06005 -0.00028 -0.00032 0.00000 -0.00032 2.05973 R17 1.38566 0.54264 0.50365 0.00000 0.50365 1.88932 A1 1.91066 0.00023 0.00006 0.00000 0.00006 1.91072 A2 1.91059 0.00017 -0.00009 0.00000 -0.00009 1.91050 A3 1.91086 -0.00073 0.00044 0.00000 0.00044 1.91130 A4 1.91105 0.00009 0.00084 0.00000 0.00084 1.91189 A5 1.91031 0.00011 -0.00065 0.00000 -0.00065 1.90966 A6 1.91033 0.00013 -0.00060 0.00000 -0.00060 1.90973 A7 1.87538 -0.02107 -0.05104 0.00000 -0.05223 1.82315 A8 1.87558 -0.02083 -0.05063 0.00000 -0.05182 1.82376 A9 1.92154 0.01406 0.04129 0.00000 0.04195 1.96349 A10 1.92402 0.00435 0.00751 0.00000 0.00327 1.92730 A11 1.93258 0.01076 0.02463 0.00000 0.02535 1.95794 A12 1.93302 0.01094 0.02551 0.00000 0.02622 1.95924 A13 1.90235 0.00079 0.00290 0.00000 0.00290 1.90525 A14 1.90099 0.00000 0.00020 0.00000 0.00020 1.90119 A15 1.90033 -0.00041 -0.00113 0.00000 -0.00113 1.89920 A16 1.91938 -0.00044 -0.00178 0.00000 -0.00178 1.91760 A17 1.92012 -0.00003 -0.00031 0.00000 -0.00031 1.91981 A18 1.92035 0.00010 0.00015 0.00000 0.00015 1.92050 A19 1.90035 -0.00034 -0.00108 0.00000 -0.00108 1.89927 A20 1.90095 0.00002 0.00010 0.00000 0.00010 1.90105 A21 1.90243 0.00077 0.00307 0.00000 0.00307 1.90549 A22 1.92034 0.00006 0.00013 0.00000 0.00013 1.92047 A23 1.92010 -0.00006 -0.00035 0.00000 -0.00035 1.91975 A24 1.91936 -0.00044 -0.00183 0.00000 -0.00183 1.91753 A25 1.90041 -0.00010 -0.00096 0.00000 -0.00096 1.89945 A26 1.90035 -0.00014 -0.00109 0.00000 -0.00109 1.89926 A27 1.90242 0.00078 0.00305 0.00000 0.00305 1.90546 A28 1.92040 -0.00004 0.00026 0.00000 0.00026 1.92066 A29 1.91995 -0.00025 -0.00065 0.00000 -0.00065 1.91929 A30 1.91998 -0.00023 -0.00058 0.00000 -0.00058 1.91940 A31 3.14771 0.00617 0.01224 0.00000 0.01224 3.15996 A32 3.13778 -0.00371 -0.00763 0.00000 -0.00763 3.13015 D1 1.05888 0.00832 0.02337 0.00000 0.02190 1.08078 D2 3.12923 -0.00878 -0.02472 0.00000 -0.02326 3.10597 D3 -1.04721 -0.00005 -0.00002 0.00000 -0.00002 -1.04722 D4 -3.12940 0.00867 0.02438 0.00000 0.02291 -3.10649 D5 -1.05906 -0.00842 -0.02372 0.00000 -0.02225 -1.08131 D6 1.04769 0.00031 0.00099 0.00000 0.00099 1.04868 D7 -1.03527 0.00849 0.02386 0.00000 0.02239 -1.01288 D8 1.03508 -0.00860 -0.02423 0.00000 -0.02277 1.01231 D9 -3.14136 0.00012 0.00047 0.00000 0.00047 -3.14088 D10 1.04738 0.00041 0.00036 0.00000 0.00036 1.04774 D11 -3.14157 0.00035 0.00005 0.00000 0.00005 -3.14152 D12 -1.04736 0.00023 -0.00032 0.00000 -0.00032 -1.04767 D13 -1.04724 0.00001 -0.00008 0.00000 -0.00008 -1.04731 D14 1.04700 -0.00006 -0.00039 0.00000 -0.00039 1.04661 D15 3.14121 -0.00017 -0.00076 0.00000 -0.00076 3.14046 D16 -3.14132 -0.00028 0.00054 0.00000 0.00054 -3.14078 D17 -1.04708 -0.00034 0.00023 0.00000 0.00023 -1.04685 D18 1.04713 -0.00046 -0.00014 0.00000 -0.00014 1.04699 D19 1.04733 -0.00024 0.00027 0.00000 0.00027 1.04760 D20 3.14152 -0.00036 -0.00015 0.00000 -0.00015 3.14137 D21 -1.04744 -0.00042 -0.00049 0.00000 -0.00049 -1.04793 D22 -3.14119 0.00020 0.00080 0.00000 0.00080 -3.14039 D23 -1.04701 0.00008 0.00038 0.00000 0.00038 -1.04663 D24 1.04722 0.00002 0.00004 0.00000 0.00004 1.04726 D25 -1.04712 0.00047 0.00015 0.00000 0.00015 -1.04698 D26 1.04706 0.00036 -0.00027 0.00000 -0.00027 1.04679 D27 3.14129 0.00030 -0.00061 0.00000 -0.00061 3.14068 D28 -1.04694 0.00012 0.00052 0.00000 0.00052 -1.04642 D29 1.04701 -0.00008 -0.00038 0.00000 -0.00038 1.04663 D30 -3.14156 0.00002 0.00007 0.00000 0.00007 -3.14148 D31 -3.14130 0.00022 0.00058 0.00000 0.00058 -3.14073 D32 -1.04736 0.00003 -0.00032 0.00000 -0.00032 -1.04768 D33 1.04726 0.00012 0.00013 0.00000 0.00013 1.04739 D34 1.04735 -0.00005 0.00031 0.00000 0.00031 1.04767 D35 3.14130 -0.00024 -0.00059 0.00000 -0.00059 3.14071 D36 -1.04726 -0.00014 -0.00013 0.00000 -0.00013 -1.04740 Item Value Threshold Converged? Maximum Force 0.542640 0.000450 NO RMS Force 0.068784 0.000300 NO Maximum Displacement 0.550452 0.001800 NO RMS Displacement 0.098730 0.001200 NO Predicted change in Energy=-2.350224D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.005864 -0.034717 -0.034095 2 6 0 0.917734 0.862409 0.863180 3 1 0 1.543481 0.139539 1.434212 4 6 0 -0.864153 -0.901238 0.840991 5 1 0 -1.484492 -0.264417 1.471188 6 1 0 -1.495760 -1.522663 0.206793 7 1 0 -0.224020 -1.529665 1.461238 8 6 0 -0.863672 0.840829 -0.900779 9 1 0 -0.223191 1.461006 -1.529014 10 1 0 -1.495196 0.206815 -1.522443 11 1 0 -1.484188 1.471207 -0.264227 12 6 0 0.866214 -0.910555 -0.909731 13 1 0 1.491425 -0.274931 -1.537242 14 1 0 1.490922 -1.538219 -0.273803 15 1 0 0.224967 -1.533648 -1.533086 16 1 0 1.540470 1.429515 0.145553 17 1 0 -0.280239 2.256042 2.260175 18 8 0 0.228121 1.648458 1.650275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.562512 0.000000 3 H 2.133203 1.113633 0.000000 4 C 1.507834 2.507202 2.689206 0.000000 5 H 2.130681 2.722151 3.055024 1.089730 0.000000 6 H 2.127647 3.456062 3.675113 1.089635 1.783818 7 H 2.126908 2.717222 2.431261 1.090595 1.785985 8 C 1.507918 2.507076 3.426132 2.463445 2.689465 9 H 2.127073 2.717099 3.694336 3.407045 3.683637 10 H 2.127604 3.455898 4.240270 2.685483 3.030512 11 H 2.130968 2.722299 3.718173 2.689692 2.454395 12 C 1.507989 2.507842 2.656211 2.461561 3.407652 13 H 2.126980 2.717479 3.000673 3.405437 4.231649 14 H 2.126822 2.717404 2.394775 2.682329 3.677044 15 H 2.131144 3.458773 3.652793 2.687446 3.682236 16 H 2.128677 1.106525 1.823373 3.420271 3.711753 17 H 3.254705 2.308451 2.913375 3.510478 2.902661 18 O 2.391564 1.308800 2.013378 2.889455 2.573754 6 7 8 9 10 6 H 0.000000 7 H 1.786338 0.000000 8 C 2.685581 3.406982 0.000000 9 H 3.678958 4.229152 1.090649 0.000000 10 H 2.445679 3.678805 1.089616 1.786347 0.000000 11 H 3.030717 3.683814 1.089778 1.786031 1.783793 12 C 2.683322 2.682051 2.461693 2.682278 2.683316 13 H 3.677195 3.675322 2.682627 2.439970 3.025261 14 H 3.025142 2.439562 3.405449 3.675471 3.677111 15 H 2.447079 3.027802 2.687580 3.028004 2.447096 16 H 4.235303 3.687980 2.687241 2.432215 3.673210 17 H 4.469058 3.869501 3.512101 3.872117 4.470308 18 O 3.887340 3.215685 2.890010 3.216629 3.887711 11 12 13 14 15 11 H 0.000000 12 C 3.407910 0.000000 13 H 3.677477 1.090265 0.000000 14 H 4.231786 1.090242 1.786666 0.000000 15 H 3.682440 1.089961 1.785582 1.785626 0.000000 16 H 3.052575 2.654087 2.395693 2.997626 3.650851 17 H 2.904834 4.624932 4.895406 4.894330 5.385704 18 O 2.574633 3.675506 3.931365 3.930859 4.501066 16 17 18 16 H 0.000000 17 H 2.910284 0.000000 18 O 2.008577 0.999783 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 7 0 -0.399645 0.005544 0.000053 2 6 0 0.921726 -0.828202 -0.017026 3 1 0 0.852663 -1.477243 0.885278 4 6 0 -0.445270 0.849827 1.248519 5 1 0 0.411719 1.522889 1.256697 6 1 0 -1.369509 1.426956 1.251385 7 1 0 -0.412087 0.193169 2.118632 8 6 0 -0.446326 0.898075 -1.214453 9 1 0 -0.413962 0.275993 -2.109708 10 1 0 -1.370589 1.474768 -1.193827 11 1 0 0.410597 1.571130 -1.197223 12 6 0 -1.584147 -0.927556 -0.017638 13 1 0 -1.541293 -1.533506 -0.922992 14 1 0 -1.540278 -1.568329 0.863334 15 1 0 -2.502484 -0.340590 -0.005732 16 1 0 0.852455 -1.438124 -0.937675 17 1 0 2.819389 0.485980 0.010348 18 8 0 1.990625 -0.073096 -0.001912 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5785413 2.6547284 2.6427263 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 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. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.5441078765 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 150 RedAO= T NBF= 150 NBsUse= 150 1.00D-06 NBFU= 150 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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=66092252. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.347383435 A.U. after 14 cycles Convg = 0.3158D-08 -V/T = 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.008463542 -0.002664716 -0.002588254 2 6 0.023837854 -0.008703894 -0.003776175 3 1 -0.003579591 0.004053498 -0.007029258 4 6 0.000103515 0.001143668 0.000662076 5 1 0.001358555 0.000343973 -0.000375598 6 1 0.000070017 -0.000205493 -0.000401658 7 1 -0.000028656 -0.000044399 -0.000061115 8 6 0.000116179 0.000682262 0.001138329 9 1 -0.000044908 -0.000074348 -0.000040675 10 1 0.000051857 -0.000394742 -0.000234373 11 1 0.001378207 -0.000395602 0.000340448 12 6 0.002204571 0.003678979 0.003654786 13 1 0.000348869 -0.000214983 -0.000456728 14 1 0.000362371 -0.000461683 -0.000221994 15 1 -0.000393226 0.000452204 0.000463592 16 1 -0.001367116 -0.004873469 0.001479952 17 1 0.028929698 -0.029797689 -0.029785268 18 8 -0.044884655 0.037476434 0.037231913 ------------------------------------------------------------------- Cartesian Forces: Max 0.044884655 RMS 0.012404317 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.050993744 RMS 0.006139730 Search for a local minimum. Step number 3 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00245 0.00245 0.00245 0.00245 0.04737 Eigenvalues --- 0.04747 0.04752 0.05658 0.05802 0.05804 Eigenvalues --- 0.05805 0.05832 0.05832 0.05840 0.06320 Eigenvalues --- 0.06320 0.06772 0.14380 0.14401 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16110 Eigenvalues --- 0.22882 0.31409 0.31410 0.31410 0.31563 Eigenvalues --- 0.34788 0.34788 0.34788 0.34788 0.34788 Eigenvalues --- 0.34788 0.34788 0.34788 0.34788 0.34842 Eigenvalues --- 0.37342 1.12325 2.37792 RFO step: Lambda=-2.17306351D-03 EMin= 2.44570520D-03 Quartic linear search produced a step of -0.12648. Iteration 1 RMS(Cart)= 0.02558673 RMS(Int)= 0.00044389 Iteration 2 RMS(Cart)= 0.00061332 RMS(Int)= 0.00006793 Iteration 3 RMS(Cart)= 0.00000060 RMS(Int)= 0.00006793 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95272 -0.00042 -0.00846 -0.00677 -0.01523 2.93749 R2 2.84939 -0.00168 0.00025 -0.00472 -0.00447 2.84492 R3 2.84955 -0.00166 0.00024 -0.00470 -0.00446 2.84509 R4 2.84969 -0.00257 0.00023 -0.00737 -0.00715 2.84254 R5 2.10446 -0.00824 -0.00373 -0.02371 -0.02744 2.07702 R6 2.09103 -0.00423 -0.00582 -0.01300 -0.01882 2.07221 R7 2.47327 0.01748 -0.03805 0.01520 -0.02285 2.45043 R8 2.05929 -0.00079 0.00008 -0.00207 -0.00199 2.05730 R9 2.05911 0.00031 0.00009 0.00085 0.00094 2.06005 R10 2.06093 -0.00003 -0.00006 -0.00009 -0.00015 2.06078 R11 2.06103 -0.00004 -0.00007 -0.00014 -0.00021 2.06082 R12 2.05907 0.00033 0.00010 0.00091 0.00101 2.06008 R13 2.05938 -0.00081 0.00007 -0.00215 -0.00208 2.05730 R14 2.06030 0.00033 -0.00001 0.00088 0.00087 2.06117 R15 2.06026 0.00034 0.00000 0.00089 0.00088 2.06114 R16 2.05973 -0.00029 0.00004 -0.00074 -0.00070 2.05903 R17 1.88932 -0.05099 -0.06370 -0.00429 -0.06799 1.82133 A1 1.91072 0.00025 -0.00001 -0.00346 -0.00340 1.90732 A2 1.91050 0.00024 0.00001 -0.00360 -0.00353 1.90697 A3 1.91130 -0.00218 -0.00006 -0.02403 -0.02402 1.88728 A4 1.91189 -0.00051 -0.00011 0.00666 0.00640 1.91829 A5 1.90966 0.00110 0.00008 0.01231 0.01220 1.92186 A6 1.90973 0.00109 0.00008 0.01211 0.01200 1.92173 A7 1.82315 -0.00116 0.00661 0.00127 0.00792 1.83107 A8 1.82376 -0.00109 0.00655 0.00102 0.00761 1.83136 A9 1.96349 -0.00844 -0.00531 -0.03936 -0.04480 1.91869 A10 1.92730 -0.00002 -0.00041 0.00316 0.00302 1.93032 A11 1.95794 0.00495 -0.00321 0.01680 0.01347 1.97141 A12 1.95924 0.00482 -0.00332 0.01465 0.01118 1.97042 A13 1.90525 -0.00145 -0.00037 -0.00911 -0.00949 1.89576 A14 1.90119 -0.00008 -0.00002 0.00054 0.00052 1.90170 A15 1.89920 0.00022 0.00014 0.00083 0.00096 1.90017 A16 1.91760 0.00091 0.00022 0.00668 0.00691 1.92451 A17 1.91981 0.00033 0.00004 -0.00030 -0.00027 1.91954 A18 1.92050 0.00005 -0.00002 0.00122 0.00119 1.92169 A19 1.89927 0.00022 0.00014 0.00084 0.00097 1.90024 A20 1.90105 -0.00004 -0.00001 0.00089 0.00088 1.90193 A21 1.90549 -0.00148 -0.00039 -0.00938 -0.00977 1.89572 A22 1.92047 0.00003 -0.00002 0.00113 0.00111 1.92158 A23 1.91975 0.00034 0.00004 -0.00037 -0.00034 1.91941 A24 1.91753 0.00090 0.00023 0.00674 0.00697 1.92450 A25 1.89945 0.00085 0.00012 0.00568 0.00578 1.90523 A26 1.89926 0.00087 0.00014 0.00583 0.00596 1.90521 A27 1.90546 -0.00138 -0.00039 -0.00974 -0.01011 1.89535 A28 1.92066 -0.00050 -0.00003 0.00002 -0.00005 1.92061 A29 1.91929 0.00008 0.00008 -0.00083 -0.00074 1.91855 A30 1.91940 0.00007 0.00007 -0.00091 -0.00082 1.91857 A31 3.15996 0.00571 -0.00155 0.07286 0.07131 3.23127 A32 3.13015 -0.00330 0.00096 -0.04179 -0.04082 3.08933 D1 1.08078 0.00066 -0.00277 -0.00417 -0.00677 1.07402 D2 3.10597 -0.00029 0.00294 0.00030 0.00316 3.10914 D3 -1.04722 0.00013 0.00000 -0.00336 -0.00330 -1.05052 D4 -3.10649 0.00034 -0.00290 -0.00033 -0.00317 -3.10966 D5 -1.08131 -0.00061 0.00281 0.00413 0.00677 -1.07454 D6 1.04868 -0.00020 -0.00013 0.00047 0.00031 1.04899 D7 -1.01288 0.00049 -0.00283 -0.00241 -0.00513 -1.01800 D8 1.01231 -0.00046 0.00288 0.00205 0.00481 1.01712 D9 -3.14088 -0.00005 -0.00006 -0.00160 -0.00165 3.14065 D10 1.04774 0.00036 -0.00005 -0.01968 -0.01971 1.02803 D11 -3.14152 0.00055 -0.00001 -0.01668 -0.01667 3.12500 D12 -1.04767 0.00069 0.00004 -0.01440 -0.01435 -1.06202 D13 -1.04731 0.00022 0.00001 -0.01723 -0.01721 -1.06452 D14 1.04661 0.00041 0.00005 -0.01423 -0.01417 1.03244 D15 3.14046 0.00055 0.00010 -0.01195 -0.01185 3.12861 D16 -3.14078 -0.00148 -0.00007 -0.04368 -0.04377 3.09864 D17 -1.04685 -0.00129 -0.00003 -0.04068 -0.04073 -1.08758 D18 1.04699 -0.00115 0.00002 -0.03839 -0.03840 1.00859 D19 1.04760 -0.00070 -0.00003 0.01512 0.01507 1.06267 D20 3.14137 -0.00055 0.00002 0.01751 0.01751 -3.12431 D21 -1.04793 -0.00036 0.00006 0.02064 0.02068 -1.02725 D22 -3.14039 -0.00055 -0.00010 0.01275 0.01265 -3.12774 D23 -1.04663 -0.00041 -0.00005 0.01514 0.01509 -1.03154 D24 1.04726 -0.00022 -0.00001 0.01828 0.01826 1.06552 D25 -1.04698 0.00115 -0.00002 0.03932 0.03933 -1.00765 D26 1.04679 0.00129 0.00003 0.04171 0.04177 1.08856 D27 3.14068 0.00149 0.00008 0.04485 0.04494 -3.09757 D28 -1.04642 -0.00020 -0.00007 -0.00417 -0.00425 -1.05067 D29 1.04663 0.00021 0.00005 0.00263 0.00270 1.04932 D30 -3.14148 0.00001 -0.00001 -0.00077 -0.00078 3.14092 D31 -3.14073 0.00014 -0.00007 0.00721 0.00720 -3.13353 D32 -1.04768 0.00056 0.00004 0.01402 0.01415 -1.03353 D33 1.04739 0.00035 -0.00002 0.01062 0.01068 1.05807 D34 1.04767 -0.00057 -0.00004 -0.01586 -0.01598 1.03169 D35 3.14071 -0.00015 0.00007 -0.00905 -0.00903 3.13168 D36 -1.04740 -0.00036 0.00002 -0.01245 -0.01251 -1.05990 Item Value Threshold Converged? Maximum Force 0.050994 0.000450 NO RMS Force 0.006140 0.000300 NO Maximum Displacement 0.086578 0.001800 NO RMS Displacement 0.025829 0.001200 NO Predicted change in Energy=-5.846842D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.001421 -0.036590 -0.035177 2 6 0 0.913438 0.851557 0.853953 3 1 0 1.530628 0.141697 1.422474 4 6 0 -0.866236 -0.898000 0.846015 5 1 0 -1.460056 -0.251057 1.489487 6 1 0 -1.517280 -1.506098 0.217728 7 1 0 -0.224687 -1.538795 1.451839 8 6 0 -0.865346 0.846023 -0.896184 9 1 0 -0.223201 1.451582 -1.536667 10 1 0 -1.517155 0.218937 -1.504732 11 1 0 -1.458404 1.489830 -0.248873 12 6 0 0.878756 -0.898829 -0.898004 13 1 0 1.503609 -0.259859 -1.523269 14 1 0 1.504308 -1.523788 -0.259445 15 1 0 0.244619 -1.525500 -1.524390 16 1 0 1.530262 1.418733 0.146634 17 1 0 -0.265623 2.213780 2.214360 18 8 0 0.188076 1.612142 1.613438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.554453 0.000000 3 H 2.122194 1.099109 0.000000 4 C 1.505467 2.495646 2.675487 0.000000 5 H 2.120898 2.693164 3.017107 1.088675 0.000000 6 H 2.126322 3.445534 3.668295 1.090131 1.787672 7 H 2.125484 2.714144 2.430236 1.090516 1.784887 8 C 1.505558 2.495412 3.407777 2.465131 2.692339 9 H 2.125633 2.714230 3.680792 3.407522 3.685973 10 H 2.126579 3.445487 4.226521 2.682770 3.031419 11 H 2.120948 2.692443 3.680377 2.692801 2.460200 12 C 1.504207 2.476774 2.625309 2.467103 3.404374 13 H 2.128234 2.689746 2.973109 3.411289 4.226119 14 H 2.128210 2.689061 2.367147 2.689448 3.669613 15 H 2.120176 3.428445 3.621791 2.691946 3.689658 16 H 2.120631 1.096569 1.805156 3.405817 3.678785 17 H 3.192864 2.257552 2.854318 3.451996 2.833290 18 O 2.339264 1.296710 2.000281 2.828661 2.490625 6 7 8 9 10 6 H 0.000000 7 H 1.787427 0.000000 8 C 2.682963 3.407493 0.000000 9 H 3.674291 4.227709 1.090537 0.000000 10 H 2.437748 3.674426 1.090148 1.787386 0.000000 11 H 3.032617 3.686061 1.088676 1.784826 1.787681 12 C 2.711941 2.673743 2.467064 2.673319 2.712547 13 H 3.702695 3.670688 2.688524 2.431271 3.058529 14 H 3.059086 2.432723 3.411262 3.669934 3.703657 15 H 2.477829 3.013032 2.692729 3.013640 2.479374 16 H 4.224595 3.678367 2.674772 2.430888 3.667870 17 H 4.403484 3.829482 3.450493 3.827917 4.401974 18 O 3.818333 3.181964 2.827514 3.180895 3.817305 11 12 13 14 15 11 H 0.000000 12 C 3.404318 0.000000 13 H 3.668653 1.090724 0.000000 14 H 4.226070 1.090710 1.787392 0.000000 15 H 3.690453 1.089590 1.785190 1.785191 0.000000 16 H 3.015560 2.624276 2.367901 2.970523 3.621286 17 H 2.830961 4.548048 4.818603 4.818898 5.312326 18 O 2.488786 3.617921 3.882518 3.882553 4.437788 16 17 18 16 H 0.000000 17 H 2.851806 0.000000 18 O 1.997595 0.963804 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 7 0 -0.395760 0.014570 0.000111 2 6 0 0.897752 -0.847487 -0.002613 3 1 0 0.823370 -1.471971 0.898790 4 6 0 -0.417673 0.874184 1.235836 5 1 0 0.469430 1.505265 1.236027 6 1 0 -1.318124 1.488540 1.223998 7 1 0 -0.415895 0.228568 2.114699 8 6 0 -0.416156 0.883415 -1.229278 9 1 0 -0.414185 0.244400 -2.112980 10 1 0 -1.316111 1.498444 -1.213729 11 1 0 0.471474 1.513734 -1.224158 12 6 0 -1.578091 -0.915329 -0.004193 13 1 0 -1.542478 -1.535589 -0.900680 14 1 0 -1.542662 -1.543590 0.886695 15 1 0 -2.489623 -0.318412 -0.001624 16 1 0 0.824340 -1.464200 -0.906349 17 1 0 2.772493 0.410238 0.001383 18 8 0 1.941662 -0.078264 -0.000170 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5679854 2.7270793 2.7108973 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 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. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 286.5151312870 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 150 RedAO= T NBF= 150 NBsUse= 150 1.00D-06 NBFU= 150 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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=66092238. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.350635990 A.U. after 11 cycles Convg = 0.8669D-08 -V/T = 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000839733 -0.003820009 -0.003885733 2 6 0.021394573 -0.010565007 -0.008906349 3 1 0.001815546 -0.001661028 -0.002481549 4 6 -0.000162038 0.000371347 -0.000280505 5 1 0.000283573 -0.000157093 -0.000173889 6 1 0.000173042 -0.000002115 -0.000053960 7 1 0.000022286 -0.000149165 -0.000127860 8 6 -0.000173171 -0.000275214 0.000360101 9 1 0.000025302 -0.000137884 -0.000137773 10 1 0.000189039 -0.000068177 0.000009866 11 1 0.000276607 -0.000189087 -0.000161875 12 6 -0.000824445 0.000429952 0.000429188 13 1 -0.000130130 -0.000077106 -0.000064495 14 1 -0.000127803 -0.000077416 -0.000069364 15 1 0.000471302 -0.000459880 -0.000459756 16 1 0.002750226 -0.001778831 -0.002706807 17 1 0.017709679 -0.008377076 -0.008314695 18 8 -0.042853856 0.026993790 0.027025455 ------------------------------------------------------------------- Cartesian Forces: Max 0.042853856 RMS 0.009088476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.035921058 RMS 0.004939145 Search for a local minimum. Step number 4 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 DE= -3.25D-03 DEPred=-5.85D-04 R= 5.56D+00 SS= 1.41D+00 RLast= 1.78D-01 DXNew= 8.4853D-01 5.3488D-01 Trust test= 5.56D+00 RLast= 1.78D-01 DXMaxT set to 5.35D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00245 0.00245 0.00245 0.00245 0.02663 Eigenvalues --- 0.04723 0.04920 0.05097 0.05801 0.05826 Eigenvalues --- 0.05828 0.05851 0.05864 0.05903 0.05939 Eigenvalues --- 0.06320 0.06787 0.14302 0.14601 0.15976 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16086 0.16236 Eigenvalues --- 0.26001 0.31399 0.31410 0.31426 0.32121 Eigenvalues --- 0.34779 0.34788 0.34788 0.34788 0.34788 Eigenvalues --- 0.34788 0.34788 0.34788 0.34789 0.36132 Eigenvalues --- 0.39953 0.72378 2.21572 RFO step: Lambda=-8.72603566D-03 EMin= 2.44518351D-03 Quartic linear search produced a step of 0.38369. Iteration 1 RMS(Cart)= 0.04441101 RMS(Int)= 0.02015117 Iteration 2 RMS(Cart)= 0.03020791 RMS(Int)= 0.00277432 Iteration 3 RMS(Cart)= 0.00276047 RMS(Int)= 0.00008173 Iteration 4 RMS(Cart)= 0.00000861 RMS(Int)= 0.00008152 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008152 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93749 0.00576 -0.00584 0.00092 -0.00492 2.93257 R2 2.84492 -0.00058 -0.00172 -0.00739 -0.00911 2.83581 R3 2.84509 -0.00061 -0.00171 -0.00751 -0.00922 2.83588 R4 2.84254 -0.00016 -0.00274 -0.00879 -0.01153 2.83101 R5 2.07702 0.00081 -0.01053 -0.03081 -0.04134 2.03567 R6 2.07221 0.00237 -0.00722 -0.01654 -0.02376 2.04845 R7 2.45043 0.03592 -0.00877 -0.00961 -0.01838 2.43205 R8 2.05730 -0.00033 -0.00076 -0.00350 -0.00427 2.05303 R9 2.06005 -0.00007 0.00036 0.00087 0.00123 2.06128 R10 2.06078 0.00003 -0.00006 -0.00010 -0.00015 2.06062 R11 2.06082 0.00002 -0.00008 -0.00021 -0.00029 2.06053 R12 2.06008 -0.00008 0.00039 0.00092 0.00131 2.06139 R13 2.05730 -0.00036 -0.00080 -0.00369 -0.00449 2.05281 R14 2.06117 -0.00009 0.00033 0.00069 0.00103 2.06220 R15 2.06114 -0.00007 0.00034 0.00076 0.00110 2.06225 R16 2.05903 0.00026 -0.00027 0.00015 -0.00012 2.05891 R17 1.82133 -0.01875 -0.02609 -0.09460 -0.12069 1.70064 A1 1.90732 0.00012 -0.00130 0.00098 -0.00023 1.90709 A2 1.90697 0.00015 -0.00135 0.00133 0.00007 1.90704 A3 1.88728 0.00000 -0.00921 -0.02250 -0.03162 1.85567 A4 1.91829 -0.00003 0.00246 0.00277 0.00500 1.92329 A5 1.92186 -0.00011 0.00468 0.00856 0.01297 1.93483 A6 1.92173 -0.00012 0.00460 0.00839 0.01272 1.93444 A7 1.83107 -0.00303 0.00304 -0.00955 -0.00666 1.82441 A8 1.83136 -0.00306 0.00292 -0.00952 -0.00677 1.82459 A9 1.91869 0.00429 -0.01719 -0.02626 -0.04363 1.87507 A10 1.93032 -0.00056 0.00116 -0.01985 -0.01886 1.91146 A11 1.97141 0.00087 0.00517 0.02949 0.03447 2.00588 A12 1.97042 0.00101 0.00429 0.02922 0.03329 2.00371 A13 1.89576 -0.00003 -0.00364 -0.01047 -0.01413 1.88163 A14 1.90170 -0.00017 0.00020 -0.00125 -0.00105 1.90065 A15 1.90017 0.00000 0.00037 0.00107 0.00143 1.90159 A16 1.92451 0.00015 0.00265 0.00920 0.01184 1.93635 A17 1.91954 0.00007 -0.00010 0.00130 0.00117 1.92071 A18 1.92169 -0.00002 0.00046 -0.00012 0.00034 1.92204 A19 1.90024 -0.00001 0.00037 0.00100 0.00135 1.90159 A20 1.90193 -0.00020 0.00034 -0.00112 -0.00079 1.90114 A21 1.89572 -0.00002 -0.00375 -0.01073 -0.01450 1.88123 A22 1.92158 -0.00001 0.00043 -0.00012 0.00030 1.92188 A23 1.91941 0.00008 -0.00013 0.00139 0.00123 1.92064 A24 1.92450 0.00016 0.00268 0.00932 0.01199 1.93649 A25 1.90523 -0.00012 0.00222 0.00522 0.00741 1.91265 A26 1.90521 -0.00012 0.00229 0.00541 0.00767 1.91288 A27 1.89535 0.00111 -0.00388 -0.00226 -0.00612 1.88923 A28 1.92061 0.00005 -0.00002 -0.00108 -0.00118 1.91943 A29 1.91855 -0.00045 -0.00028 -0.00351 -0.00378 1.91477 A30 1.91857 -0.00045 -0.00032 -0.00366 -0.00396 1.91462 A31 3.23127 0.01584 0.02736 0.35065 0.37801 3.60928 A32 3.08933 -0.00911 -0.01566 -0.20143 -0.21709 2.87223 D1 1.07402 0.00155 -0.00260 0.01409 0.01157 1.08559 D2 3.10914 -0.00171 0.00121 -0.01639 -0.01511 3.09403 D3 -1.05052 -0.00001 -0.00126 -0.00130 -0.00248 -1.05300 D4 -3.10966 0.00168 -0.00122 0.01889 0.01759 -3.09207 D5 -1.07454 -0.00158 0.00260 -0.01159 -0.00909 -1.08363 D6 1.04899 0.00012 0.00012 0.00350 0.00354 1.05253 D7 -1.01800 0.00161 -0.00197 0.01649 0.01452 -1.00348 D8 1.01712 -0.00164 0.00184 -0.01399 -0.01216 1.00496 D9 3.14065 0.00006 -0.00063 0.00110 0.00047 3.14112 D10 1.02803 0.00004 -0.00756 0.01378 0.00626 1.03429 D11 3.12500 0.00011 -0.00640 0.01797 0.01161 3.13660 D12 -1.06202 -0.00002 -0.00550 0.01773 0.01224 -1.04978 D13 -1.06452 -0.00020 -0.00660 0.00984 0.00324 -1.06128 D14 1.03244 -0.00013 -0.00544 0.01403 0.00859 1.04103 D15 3.12861 -0.00026 -0.00455 0.01379 0.00923 3.13784 D16 3.09864 0.00005 -0.01679 -0.00798 -0.02479 3.07385 D17 -1.08758 0.00011 -0.01563 -0.00379 -0.01945 -1.10703 D18 1.00859 -0.00002 -0.01473 -0.00404 -0.01881 0.98978 D19 1.06267 0.00003 0.00578 -0.01846 -0.01270 1.04997 D20 -3.12431 -0.00010 0.00672 -0.01868 -0.01200 -3.13630 D21 -1.02725 -0.00004 0.00793 -0.01443 -0.00654 -1.03378 D22 -3.12774 0.00026 0.00485 -0.01474 -0.00987 -3.13761 D23 -1.03154 0.00012 0.00579 -0.01496 -0.00916 -1.04070 D24 1.06552 0.00018 0.00701 -0.01071 -0.00370 1.06182 D25 -1.00765 0.00002 0.01509 0.00319 0.01832 -0.98933 D26 1.08856 -0.00012 0.01603 0.00297 0.01902 1.10758 D27 -3.09757 -0.00006 0.01724 0.00722 0.02448 -3.07309 D28 -1.05067 0.00003 -0.00163 -0.00207 -0.00373 -1.05440 D29 1.04932 -0.00005 0.00103 0.00305 0.00411 1.05344 D30 3.14092 -0.00001 -0.00030 0.00046 0.00016 3.14108 D31 -3.13353 -0.00005 0.00276 0.00535 0.00820 -3.12533 D32 -1.03353 -0.00013 0.00543 0.01048 0.01604 -1.01749 D33 1.05807 -0.00009 0.00410 0.00788 0.01209 1.07016 D34 1.03169 0.00015 -0.00613 -0.00916 -0.01543 1.01625 D35 3.13168 0.00006 -0.00347 -0.00404 -0.00759 3.12409 D36 -1.05990 0.00010 -0.00480 -0.00663 -0.01154 -1.07144 Item Value Threshold Converged? Maximum Force 0.035921 0.000450 NO RMS Force 0.004939 0.000300 NO Maximum Displacement 0.503840 0.001800 NO RMS Displacement 0.065687 0.001200 NO Predicted change in Energy=-5.833568D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.027539 -0.040007 -0.036545 2 6 0 0.876150 0.849727 0.857858 3 1 0 1.488428 0.151053 1.403198 4 6 0 -0.887317 -0.907212 0.835624 5 1 0 -1.484938 -0.255200 1.466523 6 1 0 -1.523294 -1.526038 0.201278 7 1 0 -0.245033 -1.537387 1.451579 8 6 0 -0.884990 0.836752 -0.901482 9 1 0 -0.241054 1.454122 -1.528491 10 1 0 -1.521474 0.206119 -1.523671 11 1 0 -1.481989 1.466014 -0.247518 12 6 0 0.896094 -0.872785 -0.871829 13 1 0 1.521976 -0.221996 -1.484701 14 1 0 1.521457 -1.488413 -0.223105 15 1 0 0.291710 -1.512513 -1.514121 16 1 0 1.492617 1.401989 0.157845 17 1 0 0.000997 2.225266 2.200943 18 8 0 0.102486 1.576275 1.585801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.551850 0.000000 3 H 2.099410 1.077231 0.000000 4 C 1.500648 2.489407 2.661998 0.000000 5 H 2.104645 2.676952 3.001659 1.086418 0.000000 6 H 2.121823 3.439868 3.650715 1.090783 1.793696 7 H 2.122254 2.703307 2.420342 1.090435 1.783701 8 C 1.500680 2.489389 3.378586 2.461494 2.675770 9 H 2.122242 2.703349 3.644708 3.403322 3.665943 10 H 2.122254 3.440132 4.198703 2.684760 3.025791 11 H 2.104288 2.676281 3.643811 2.675637 2.429099 12 C 1.498105 2.441160 2.564148 2.469238 3.393908 13 H 2.128679 2.655798 2.912087 3.414399 4.213354 14 H 2.128867 2.655523 2.309503 2.694605 3.662522 15 H 2.110314 3.398240 3.565156 2.697739 3.690739 16 H 2.104285 1.083994 1.765152 3.384654 3.650308 17 H 3.184121 2.112316 2.674174 3.530669 2.983302 18 O 2.293748 1.286984 1.996355 2.776722 2.426611 6 7 8 9 10 6 H 0.000000 7 H 1.788109 0.000000 8 C 2.684453 3.403377 0.000000 9 H 3.676628 4.222553 1.090385 0.000000 10 H 2.444550 3.677122 1.090838 1.788018 0.000000 11 H 3.025805 3.665706 1.086300 1.783523 1.793728 12 C 2.726121 2.672469 2.468937 2.671854 2.726456 13 H 3.717085 3.670737 2.693431 2.433015 3.073660 14 H 3.074415 2.434636 3.414319 3.670013 3.717841 15 H 2.497402 3.013982 2.697961 3.014128 2.498284 16 H 4.203683 3.651452 2.663584 2.419104 3.652718 17 H 4.516017 3.844429 3.512547 3.816010 4.501958 18 O 3.766220 3.135868 2.776433 3.135563 3.766084 11 12 13 14 15 11 H 0.000000 12 C 3.393379 0.000000 13 H 3.661120 1.091268 0.000000 14 H 4.213066 1.091293 1.787578 0.000000 15 H 3.690788 1.089527 1.783214 1.783138 0.000000 16 H 3.002782 2.567229 2.310010 2.915541 3.568189 17 H 2.961532 4.454329 4.678294 4.688200 5.277993 18 O 2.425650 3.559165 3.831019 3.831179 4.380175 16 17 18 16 H 0.000000 17 H 2.660257 0.000000 18 O 2.000474 0.899939 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 7 0 -0.394004 0.023530 -0.000305 2 6 0 0.896193 -0.838715 0.012465 3 1 0 0.807648 -1.444520 0.898798 4 6 0 -0.418386 0.896380 1.220138 5 1 0 0.468926 1.522883 1.198370 6 1 0 -1.324657 1.503151 1.202499 7 1 0 -0.407643 0.263790 2.108261 8 6 0 -0.413407 0.867269 -1.241180 9 1 0 -0.399331 0.213859 -2.113989 10 1 0 -1.319446 1.474740 -1.241880 11 1 0 0.474148 1.493513 -1.230546 12 6 0 -1.542952 -0.937803 0.008419 13 1 0 -1.495851 -1.572230 -0.878232 14 1 0 -1.499317 -1.552256 0.909231 15 1 0 -2.468586 -0.363168 0.000294 16 1 0 0.811770 -1.467899 -0.866195 17 1 0 2.789182 0.097967 -0.020694 18 8 0 1.899062 -0.032166 0.004646 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5657309 2.7965628 2.7707760 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 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. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 288.6548876254 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 150 RedAO= T NBF= 150 NBsUse= 150 1.00D-06 NBFU= 150 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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=66092252. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.361447441 A.U. after 12 cycles Convg = 0.8584D-08 -V/T = 2.0084 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.008471054 0.000606893 0.000244330 2 6 0.030242948 -0.015190766 -0.022744858 3 1 0.009754658 -0.010640133 0.007265819 4 6 -0.000802372 -0.001322734 -0.000396422 5 1 -0.001528744 -0.000500264 0.000911482 6 1 0.000065852 0.000407080 0.000440462 7 1 0.000061758 -0.000321814 -0.000172448 8 6 -0.000744324 -0.000487264 -0.001307519 9 1 0.000097621 -0.000167813 -0.000340153 10 1 0.000091274 0.000438680 0.000476625 11 1 -0.001629188 0.000924457 -0.000478682 12 6 -0.001973628 -0.003898930 -0.003872392 13 1 -0.000691827 0.000055420 0.000339757 14 1 -0.000700273 0.000342819 0.000078986 15 1 0.000875836 -0.000950648 -0.000946349 16 1 0.007475961 0.004569694 -0.007827823 17 1 0.018293642 0.053375504 0.048889868 18 8 -0.067360249 -0.027240181 -0.020560683 ------------------------------------------------------------------- Cartesian Forces: Max 0.067360249 RMS 0.015788691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.069846063 RMS 0.011306530 Search for a local minimum. Step number 5 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.08D-02 DEPred=-5.83D-03 R= 1.85D+00 SS= 1.41D+00 RLast= 4.69D-01 DXNew= 8.9956D-01 1.4078D+00 Trust test= 1.85D+00 RLast= 4.69D-01 DXMaxT set to 9.00D-01 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00097 0.00245 0.00245 0.00245 0.00247 Eigenvalues --- 0.04528 0.04910 0.05136 0.05716 0.05837 Eigenvalues --- 0.05841 0.05865 0.05949 0.05964 0.06204 Eigenvalues --- 0.06330 0.06919 0.14143 0.14766 0.15925 Eigenvalues --- 0.15998 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16028 0.16291 Eigenvalues --- 0.26646 0.31405 0.31410 0.31517 0.32270 Eigenvalues --- 0.34788 0.34788 0.34788 0.34788 0.34788 Eigenvalues --- 0.34788 0.34788 0.34788 0.34804 0.36141 Eigenvalues --- 0.39662 1.99274 5.73654 RFO step: Lambda=-7.07477820D-03 EMin= 9.70982930D-04 Quartic linear search produced a step of 0.37267. Iteration 1 RMS(Cart)= 0.04403678 RMS(Int)= 0.04970239 Iteration 2 RMS(Cart)= 0.03203416 RMS(Int)= 0.02758782 Iteration 3 RMS(Cart)= 0.03027311 RMS(Int)= 0.00641098 Iteration 4 RMS(Cart)= 0.00851586 RMS(Int)= 0.00033354 Iteration 5 RMS(Cart)= 0.00023838 RMS(Int)= 0.00022973 Iteration 6 RMS(Cart)= 0.00000018 RMS(Int)= 0.00022973 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93257 0.00466 -0.00183 0.00579 0.00396 2.93653 R2 2.83581 0.00288 -0.00339 -0.00943 -0.01283 2.82298 R3 2.83588 0.00261 -0.00344 -0.00982 -0.01326 2.82262 R4 2.83101 0.00339 -0.00430 -0.01242 -0.01672 2.81429 R5 2.03567 0.01612 -0.01541 -0.03770 -0.05311 1.98257 R6 2.04845 0.01164 -0.00886 -0.01715 -0.02600 2.02245 R7 2.43205 0.05989 -0.00685 0.00593 -0.00092 2.43112 R8 2.05303 0.00145 -0.00159 -0.00439 -0.00598 2.04705 R9 2.06128 -0.00053 0.00046 0.00114 0.00160 2.06288 R10 2.06062 0.00013 -0.00006 -0.00005 -0.00010 2.06052 R11 2.06053 0.00016 -0.00011 -0.00019 -0.00029 2.06024 R12 2.06139 -0.00058 0.00049 0.00119 0.00168 2.06306 R13 2.05281 0.00114 -0.00167 -0.00496 -0.00663 2.04617 R14 2.06220 -0.00056 0.00038 0.00095 0.00133 2.06353 R15 2.06225 -0.00055 0.00041 0.00105 0.00146 2.06371 R16 2.05891 0.00063 -0.00004 0.00025 0.00021 2.05912 R17 1.70064 0.06985 -0.04498 -0.12244 -0.16741 1.53323 A1 1.90709 -0.00061 -0.00008 0.00263 0.00264 1.90974 A2 1.90704 -0.00034 0.00003 0.00364 0.00376 1.91080 A3 1.85567 0.00278 -0.01178 -0.01955 -0.03125 1.82442 A4 1.92329 0.00070 0.00186 -0.00468 -0.00303 1.92027 A5 1.93483 -0.00116 0.00483 0.00900 0.01366 1.94849 A6 1.93444 -0.00131 0.00474 0.00850 0.01308 1.94752 A7 1.82441 -0.00118 -0.00248 -0.01964 -0.02283 1.80157 A8 1.82459 -0.00122 -0.00252 -0.01862 -0.02183 1.80277 A9 1.87507 0.00388 -0.01626 -0.04832 -0.06529 1.80978 A10 1.91146 -0.00059 -0.00703 -0.02469 -0.03277 1.87869 A11 2.00588 -0.00083 0.01285 0.04709 0.05901 2.06489 A12 2.00371 -0.00005 0.01241 0.04959 0.06114 2.06485 A13 1.88163 0.00227 -0.00527 -0.01214 -0.01743 1.86420 A14 1.90065 -0.00022 -0.00039 -0.00271 -0.00311 1.89754 A15 1.90159 -0.00029 0.00053 0.00173 0.00225 1.90384 A16 1.93635 -0.00105 0.00441 0.01063 0.01502 1.95138 A17 1.92071 -0.00053 0.00043 0.00274 0.00315 1.92385 A18 1.92204 -0.00011 0.00013 -0.00067 -0.00054 1.92149 A19 1.90159 -0.00029 0.00050 0.00168 0.00217 1.90376 A20 1.90114 -0.00028 -0.00029 -0.00258 -0.00289 1.89826 A21 1.88123 0.00226 -0.00540 -0.01252 -0.01795 1.86327 A22 1.92188 -0.00008 0.00011 -0.00068 -0.00056 1.92132 A23 1.92064 -0.00050 0.00046 0.00302 0.00345 1.92409 A24 1.93649 -0.00105 0.00447 0.01066 0.01510 1.95159 A25 1.91265 -0.00095 0.00276 0.00669 0.00941 1.92205 A26 1.91288 -0.00099 0.00286 0.00689 0.00970 1.92258 A27 1.88923 0.00245 -0.00228 -0.00213 -0.00439 1.88484 A28 1.91943 0.00067 -0.00044 -0.00286 -0.00341 1.91602 A29 1.91477 -0.00059 -0.00141 -0.00418 -0.00557 1.90920 A30 1.91462 -0.00058 -0.00147 -0.00436 -0.00582 1.90880 A31 3.60928 0.03830 0.14087 0.49384 0.63472 4.24399 A32 2.87223 -0.02016 -0.08090 -0.27505 -0.35596 2.51628 D1 1.08559 0.00063 0.00431 0.02216 0.02649 1.11208 D2 3.09403 -0.00100 -0.00563 -0.02086 -0.02635 3.06768 D3 -1.05300 0.00026 -0.00092 0.00241 0.00153 -1.05146 D4 -3.09207 0.00090 0.00656 0.02028 0.02673 -3.06534 D5 -1.08363 -0.00073 -0.00339 -0.02274 -0.02611 -1.10974 D6 1.05253 0.00053 0.00132 0.00053 0.00177 1.05430 D7 -1.00348 0.00074 0.00541 0.02120 0.02655 -0.97693 D8 1.00496 -0.00089 -0.00453 -0.02182 -0.02629 0.97867 D9 3.14112 0.00037 0.00018 0.00144 0.00159 -3.14048 D10 1.03429 -0.00075 0.00233 0.00178 0.00413 1.03843 D11 3.13660 -0.00081 0.00433 0.00590 0.01025 -3.13633 D12 -1.04978 -0.00125 0.00456 0.00450 0.00908 -1.04070 D13 -1.06128 -0.00037 0.00121 -0.00148 -0.00029 -1.06157 D14 1.04103 -0.00044 0.00320 0.00265 0.00583 1.04686 D15 3.13784 -0.00088 0.00344 0.00125 0.00466 -3.14069 D16 3.07385 0.00161 -0.00924 -0.01522 -0.02446 3.04939 D17 -1.10703 0.00154 -0.00725 -0.01110 -0.01834 -1.12536 D18 0.98978 0.00110 -0.00701 -0.01250 -0.01951 0.97027 D19 1.04997 0.00133 -0.00473 -0.00313 -0.00788 1.04209 D20 -3.13630 0.00090 -0.00447 -0.00450 -0.00899 3.13789 D21 -1.03378 0.00079 -0.00244 -0.00050 -0.00296 -1.03674 D22 -3.13761 0.00080 -0.00368 -0.00049 -0.00413 3.14144 D23 -1.04070 0.00037 -0.00341 -0.00186 -0.00525 -1.04595 D24 1.06182 0.00026 -0.00138 0.00214 0.00078 1.06260 D25 -0.98933 -0.00108 0.00683 0.01354 0.02037 -0.96896 D26 1.10758 -0.00152 0.00709 0.01218 0.01926 1.12684 D27 -3.07309 -0.00163 0.00912 0.01618 0.02529 -3.04780 D28 -1.05440 0.00012 -0.00139 -0.00366 -0.00508 -1.05949 D29 1.05344 -0.00027 0.00153 0.00132 0.00289 1.05632 D30 3.14108 -0.00008 0.00006 -0.00122 -0.00116 3.13992 D31 -3.12533 -0.00018 0.00306 -0.00007 0.00308 -3.12225 D32 -1.01749 -0.00057 0.00598 0.00491 0.01105 -1.00644 D33 1.07016 -0.00038 0.00451 0.00237 0.00700 1.07716 D34 1.01625 0.00065 -0.00575 -0.00629 -0.01220 1.00405 D35 3.12409 0.00026 -0.00283 -0.00131 -0.00423 3.11986 D36 -1.07144 0.00045 -0.00430 -0.00386 -0.00828 -1.07973 Item Value Threshold Converged? Maximum Force 0.069846 0.000450 NO RMS Force 0.011307 0.000300 NO Maximum Displacement 0.631035 0.001800 NO RMS Displacement 0.098964 0.001200 NO Predicted change in Energy=-1.611716D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.054109 -0.036259 -0.022454 2 6 0 0.834692 0.853098 0.890685 3 1 0 1.439012 0.155823 1.389961 4 6 0 -0.913123 -0.916342 0.825580 5 1 0 -1.516521 -0.263113 1.444162 6 1 0 -1.528140 -1.539246 0.173352 7 1 0 -0.275132 -1.542996 1.449439 8 6 0 -0.908072 0.833352 -0.885914 9 1 0 -0.266522 1.468379 -1.497269 10 1 0 -1.524181 0.197377 -1.524516 11 1 0 -1.510151 1.439162 -0.220386 12 6 0 0.914685 -0.827984 -0.830226 13 1 0 1.541954 -0.160569 -1.424782 14 1 0 1.540798 -1.437752 -0.175414 15 1 0 0.346561 -1.478085 -1.494992 16 1 0 1.454028 1.379156 0.194202 17 1 0 0.334927 2.154343 1.957167 18 8 0 -0.016419 1.527419 1.580592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.553945 0.000000 3 H 2.064273 1.049129 0.000000 4 C 1.493859 2.487974 2.645865 0.000000 5 H 2.083525 2.660915 2.985569 1.083255 0.000000 6 H 2.114256 3.438147 3.627311 1.091631 1.801002 7 H 2.117919 2.699108 2.414086 1.090380 1.783025 8 C 1.493666 2.488759 3.338780 2.447584 2.646073 9 H 2.117577 2.700660 3.601075 3.391256 3.634911 10 H 2.114683 3.439105 4.156490 2.671463 3.004190 11 H 2.082331 2.660120 3.596906 2.645541 2.380861 12 C 1.489257 2.407067 2.484356 2.467870 3.376786 13 H 2.128237 2.624715 2.834340 3.415074 4.194714 14 H 2.128687 2.623575 2.236122 2.701035 3.653766 15 H 2.099468 3.371074 3.490854 2.699522 3.685900 16 H 2.079620 1.070234 1.710733 3.357284 3.617127 17 H 2.978084 1.755103 2.352617 3.502459 3.087900 18 O 2.239702 1.286495 2.008953 2.710366 2.339856 6 7 8 9 10 6 H 0.000000 7 H 1.788419 0.000000 8 C 2.671282 3.391389 0.000000 9 H 3.664486 4.213258 1.090229 0.000000 10 H 2.428709 3.665164 1.091727 1.788266 0.000000 11 H 3.004375 3.634124 1.082789 1.782665 1.800828 12 C 2.735042 2.669041 2.466897 2.667111 2.735228 13 H 3.725622 3.670702 2.698312 2.435018 3.088568 14 H 3.090359 2.439021 3.414629 3.668692 3.726636 15 H 2.510302 3.010048 2.699596 3.009572 2.511517 16 H 4.172629 3.620026 2.654067 2.414400 3.635977 17 H 4.505065 3.781571 3.372414 3.572872 4.405464 18 O 3.697304 3.084085 2.713011 3.088570 3.699197 11 12 13 14 15 11 H 0.000000 12 C 3.375157 0.000000 13 H 3.650350 1.091973 0.000000 14 H 4.193679 1.092068 1.786650 0.000000 15 H 3.685421 1.089638 1.780377 1.780201 0.000000 16 H 2.993634 2.492351 2.235978 2.842379 3.499098 17 H 2.942369 4.123100 4.272390 4.348008 5.011195 18 O 2.341484 3.496702 3.782870 3.781629 4.315556 16 17 18 16 H 0.000000 17 H 2.227408 0.000000 18 O 2.026394 0.811348 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 7 0 -0.385298 0.028890 -0.002528 2 6 0 0.906092 -0.833504 0.055205 3 1 0 0.777075 -1.400652 0.928342 4 6 0 -0.425407 0.942871 1.178422 5 1 0 0.462155 1.561678 1.125949 6 1 0 -1.338699 1.538815 1.129386 7 1 0 -0.415802 0.346512 2.091216 8 6 0 -0.396419 0.825224 -1.266161 9 1 0 -0.366674 0.144065 -2.116889 10 1 0 -1.309354 1.423139 -1.296389 11 1 0 0.490783 1.445791 -1.251918 12 6 0 -1.497476 -0.960968 0.031057 13 1 0 -1.433224 -1.627705 -0.831347 14 1 0 -1.454286 -1.544353 0.953233 15 1 0 -2.437966 -0.411919 -0.005454 16 1 0 0.798175 -1.494338 -0.779693 17 1 0 2.570541 -0.309835 -0.133922 18 8 0 1.854202 0.035604 0.026756 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5602479 2.9048063 2.8529371 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 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. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 291.7443991594 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 150 RedAO= T NBF= 150 NBsUse= 150 1.00D-06 NBFU= 150 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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=66092085. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.345632944 A.U. after 13 cycles Convg = 0.5294D-08 -V/T = 2.0066 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.023382609 0.001143566 -0.000106638 2 6 0.005263375 -0.047676851 -0.065880699 3 1 0.019992711 -0.022223778 0.024900292 4 6 -0.000201665 -0.003829919 -0.000118968 5 1 -0.004574845 -0.001618375 0.002728560 6 1 -0.000363301 0.000868533 0.001323523 7 1 -0.000125984 -0.000451197 0.000098018 8 6 -0.000102070 -0.000523993 -0.003775620 9 1 -0.000037836 0.000103152 -0.000612002 10 1 -0.000256640 0.001348900 0.000982685 11 1 -0.004736072 0.002785797 -0.001419412 12 6 -0.002956612 -0.010654341 -0.010526971 13 1 -0.001449343 0.000220061 0.000575814 14 1 -0.001476476 0.000683561 0.000293835 15 1 0.001759387 -0.001716261 -0.001691339 16 1 0.010703359 0.017671644 -0.009810640 17 1 0.109787001 0.217021823 0.132536262 18 8 -0.154607598 -0.153152323 -0.069496702 ------------------------------------------------------------------- Cartesian Forces: Max 0.217021823 RMS 0.050639988 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.276749907 RMS 0.032675450 Search for a local minimum. Step number 6 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 6 5 DE= 1.58D-02 DEPred=-1.61D-02 R=-9.81D-01 Trust test=-9.81D-01 RLast= 7.66D-01 DXMaxT set to 4.50D-01 ITU= -1 1 1 0 1 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.66245. Iteration 1 RMS(Cart)= 0.03922965 RMS(Int)= 0.02675593 Iteration 2 RMS(Cart)= 0.03302447 RMS(Int)= 0.00501448 Iteration 3 RMS(Cart)= 0.00591412 RMS(Int)= 0.00011155 Iteration 4 RMS(Cart)= 0.00012052 RMS(Int)= 0.00004829 Iteration 5 RMS(Cart)= 0.00000005 RMS(Int)= 0.00004829 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93653 0.00890 -0.00262 0.00000 -0.00262 2.93391 R2 2.82298 0.00805 0.00850 0.00000 0.00850 2.83148 R3 2.82262 0.00788 0.00878 0.00000 0.00878 2.83140 R4 2.81429 0.00957 0.01108 0.00000 0.01108 2.82536 R5 1.98257 0.03813 0.03518 0.00000 0.03518 2.01775 R6 2.02245 0.02127 0.01722 0.00000 0.01722 2.03967 R7 2.43112 0.09774 0.00061 0.00000 0.00061 2.43174 R8 2.04705 0.00234 0.00396 0.00000 0.00396 2.05101 R9 2.06288 -0.00109 -0.00106 0.00000 -0.00106 2.06182 R10 2.06052 0.00025 0.00007 0.00000 0.00007 2.06059 R11 2.06024 0.00037 0.00019 0.00000 0.00019 2.06043 R12 2.06306 -0.00121 -0.00111 0.00000 -0.00111 2.06195 R13 2.04617 0.00332 0.00440 0.00000 0.00440 2.05057 R14 2.06353 -0.00101 -0.00088 0.00000 -0.00088 2.06265 R15 2.06371 -0.00105 -0.00097 0.00000 -0.00097 2.06274 R16 2.05912 0.00114 -0.00014 0.00000 -0.00014 2.05898 R17 1.53323 0.27675 0.11090 0.00000 0.11090 1.64413 A1 1.90974 -0.00189 -0.00175 0.00000 -0.00177 1.90797 A2 1.91080 -0.00161 -0.00249 0.00000 -0.00251 1.90830 A3 1.82442 0.00721 0.02070 0.00000 0.02069 1.84511 A4 1.92027 0.00331 0.00201 0.00000 0.00204 1.92231 A5 1.94849 -0.00366 -0.00905 0.00000 -0.00903 1.93946 A6 1.94752 -0.00329 -0.00866 0.00000 -0.00865 1.93888 A7 1.80157 0.00260 0.01513 0.00000 0.01529 1.81686 A8 1.80277 0.00427 0.01446 0.00000 0.01461 1.81738 A9 1.80978 0.03601 0.04325 0.00000 0.04341 1.85319 A10 1.87869 -0.00224 0.02171 0.00000 0.02193 1.90061 A11 2.06489 -0.01516 -0.03909 0.00000 -0.03890 2.02599 A12 2.06485 -0.01634 -0.04050 0.00000 -0.04033 2.02452 A13 1.86420 0.00649 0.01155 0.00000 0.01155 1.87575 A14 1.89754 0.00002 0.00206 0.00000 0.00206 1.89960 A15 1.90384 -0.00048 -0.00149 0.00000 -0.00149 1.90236 A16 1.95138 -0.00326 -0.00995 0.00000 -0.00995 1.94143 A17 1.92385 -0.00205 -0.00208 0.00000 -0.00208 1.92177 A18 1.92149 -0.00045 0.00036 0.00000 0.00036 1.92185 A19 1.90376 -0.00039 -0.00144 0.00000 -0.00144 1.90232 A20 1.89826 -0.00014 0.00191 0.00000 0.00191 1.90017 A21 1.86327 0.00646 0.01189 0.00000 0.01190 1.87517 A22 1.92132 -0.00047 0.00037 0.00000 0.00037 1.92169 A23 1.92409 -0.00189 -0.00228 0.00000 -0.00228 1.92181 A24 1.95159 -0.00331 -0.01001 0.00000 -0.01000 1.94159 A25 1.92205 -0.00196 -0.00623 0.00000 -0.00622 1.91583 A26 1.92258 -0.00214 -0.00643 0.00000 -0.00642 1.91616 A27 1.88484 0.00466 0.00291 0.00000 0.00290 1.88775 A28 1.91602 0.00153 0.00226 0.00000 0.00228 1.91830 A29 1.90920 -0.00105 0.00369 0.00000 0.00369 1.91289 A30 1.90880 -0.00100 0.00385 0.00000 0.00385 1.91265 A31 4.24399 -0.01302 -0.42047 0.00000 -0.42047 3.82352 A32 2.51628 0.00509 0.23580 0.00000 0.23580 2.75208 D1 1.11208 -0.00112 -0.01755 0.00000 -0.01755 1.09453 D2 3.06768 -0.00115 0.01746 0.00000 0.01743 3.08511 D3 -1.05146 -0.00139 -0.00101 0.00000 -0.00102 -1.05248 D4 -3.06534 0.00078 -0.01771 0.00000 -0.01769 -3.08303 D5 -1.10974 0.00074 0.01730 0.00000 0.01729 -1.09245 D6 1.05430 0.00051 -0.00117 0.00000 -0.00116 1.05314 D7 -0.97693 0.00012 -0.01759 0.00000 -0.01758 -0.99451 D8 0.97867 0.00008 0.01742 0.00000 0.01740 0.99607 D9 -3.14048 -0.00015 -0.00105 0.00000 -0.00105 -3.14152 D10 1.03843 -0.00185 -0.00274 0.00000 -0.00274 1.03568 D11 -3.13633 -0.00200 -0.00679 0.00000 -0.00680 3.14006 D12 -1.04070 -0.00282 -0.00601 0.00000 -0.00601 -1.04671 D13 -1.06157 -0.00074 0.00019 0.00000 0.00019 -1.06137 D14 1.04686 -0.00088 -0.00387 0.00000 -0.00386 1.04300 D15 -3.14069 -0.00171 -0.00309 0.00000 -0.00308 3.13941 D16 3.04939 0.00370 0.01620 0.00000 0.01620 3.06559 D17 -1.12536 0.00355 0.01215 0.00000 0.01215 -1.11322 D18 0.97027 0.00273 0.01293 0.00000 0.01293 0.98319 D19 1.04209 0.00305 0.00522 0.00000 0.00522 1.04731 D20 3.13789 0.00217 0.00596 0.00000 0.00596 -3.13933 D21 -1.03674 0.00187 0.00196 0.00000 0.00196 -1.03478 D22 3.14144 0.00177 0.00274 0.00000 0.00273 -3.13901 D23 -1.04595 0.00089 0.00348 0.00000 0.00347 -1.04247 D24 1.06260 0.00058 -0.00052 0.00000 -0.00052 1.06208 D25 -0.96896 -0.00288 -0.01350 0.00000 -0.01349 -0.98246 D26 1.12684 -0.00376 -0.01276 0.00000 -0.01275 1.11409 D27 -3.04780 -0.00407 -0.01675 0.00000 -0.01675 -3.06455 D28 -1.05949 0.00019 0.00337 0.00000 0.00338 -1.05611 D29 1.05632 -0.00057 -0.00191 0.00000 -0.00192 1.05440 D30 3.13992 -0.00022 0.00077 0.00000 0.00077 3.14069 D31 -3.12225 0.00004 -0.00204 0.00000 -0.00206 -3.12430 D32 -1.00644 -0.00072 -0.00732 0.00000 -0.00735 -1.01379 D33 1.07716 -0.00036 -0.00464 0.00000 -0.00466 1.07250 D34 1.00405 0.00085 0.00808 0.00000 0.00811 1.01216 D35 3.11986 0.00009 0.00280 0.00000 0.00282 3.12268 D36 -1.07973 0.00045 0.00549 0.00000 0.00551 -1.07422 Item Value Threshold Converged? Maximum Force 0.276750 0.000450 NO RMS Force 0.032675 0.000300 NO Maximum Displacement 0.372147 0.001800 NO RMS Displacement 0.066178 0.001200 NO Predicted change in Energy=-9.117966D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.037967 -0.039596 -0.033597 2 6 0 0.859563 0.851635 0.866725 3 1 0 1.468954 0.154234 1.398095 4 6 0 -0.898057 -0.910227 0.830879 5 1 0 -1.498471 -0.257103 1.456113 6 1 0 -1.526197 -1.531619 0.190768 7 1 0 -0.257561 -1.538082 1.451017 8 6 0 -0.893693 0.833238 -0.900105 9 1 0 -0.250107 1.455908 -1.522122 10 1 0 -1.522544 0.199650 -1.527558 11 1 0 -1.493263 1.455372 -0.243646 12 6 0 0.902256 -0.859460 -0.857721 13 1 0 1.529023 -0.203700 -1.464787 14 1 0 1.527480 -1.471972 -0.205483 15 1 0 0.310851 -1.503963 -1.507342 16 1 0 1.477584 1.394303 0.167757 17 1 0 0.137995 2.215360 2.149471 18 8 0 0.058441 1.561788 1.580721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.552557 0.000000 3 H 2.087612 1.067745 0.000000 4 C 1.498356 2.488909 2.656605 0.000000 5 H 2.097526 2.671517 2.996361 1.085350 0.000000 6 H 2.119269 3.439283 3.642893 1.091069 1.796179 7 H 2.120793 2.701872 2.418179 1.090417 1.783477 8 C 1.498313 2.489164 3.365245 2.456826 2.665777 9 H 2.120670 2.702425 3.630040 3.399271 3.655503 10 H 2.119699 3.439783 4.184563 2.680305 3.018526 11 H 2.096887 2.670808 3.628086 2.665508 2.412837 12 C 1.495118 2.429688 2.537209 2.468821 3.388238 13 H 2.128542 2.645346 2.885796 3.414671 4.207164 14 H 2.128820 2.644786 2.284608 2.696819 3.659670 15 H 2.106649 3.389118 3.540111 2.698381 3.689224 16 H 2.096069 1.079349 1.746876 3.375538 3.639218 17 H 3.143497 2.006450 2.565981 3.547024 3.044970 18 O 2.275906 1.286819 2.001026 2.754634 2.397471 6 7 8 9 10 6 H 0.000000 7 H 1.788213 0.000000 8 C 2.680040 3.399353 0.000000 9 H 3.672562 4.219429 1.090333 0.000000 10 H 2.439252 3.673119 1.091138 1.788102 0.000000 11 H 3.018595 3.655080 1.085115 1.783238 1.796141 12 C 2.729197 2.671325 2.468289 2.670261 2.729478 13 H 3.720027 3.670745 2.695117 2.433698 3.078748 14 H 3.079857 2.436131 3.414465 3.669582 3.720867 15 H 2.501817 3.012664 2.698550 3.012595 2.502807 16 H 4.193358 3.640929 2.660466 2.417519 3.647198 17 H 4.543777 3.838312 3.503507 3.769348 4.510102 18 O 3.743290 3.118634 2.755331 3.119944 3.743839 11 12 13 14 15 11 H 0.000000 12 C 3.387336 0.000000 13 H 3.657583 1.091506 0.000000 14 H 4.206624 1.091555 1.787278 0.000000 15 H 3.689095 1.089565 1.782256 1.782147 0.000000 16 H 2.999819 2.542057 2.285051 2.890904 3.545020 17 H 2.994260 4.368274 4.566144 4.590522 5.218767 18 O 2.397379 3.538427 3.815059 3.814748 4.358747 16 17 18 16 H 0.000000 17 H 2.528997 0.000000 18 O 2.009599 0.870035 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 7 0 -0.391905 0.025013 -0.000806 2 6 0 0.900706 -0.834669 0.022325 3 1 0 0.800762 -1.430982 0.902382 4 6 0 -0.422175 0.907269 1.209888 5 1 0 0.463759 1.533488 1.179006 6 1 0 -1.332237 1.508599 1.184964 7 1 0 -0.409319 0.283409 2.104115 8 6 0 -0.411872 0.857483 -1.246412 9 1 0 -0.392036 0.197934 -2.114413 10 1 0 -1.321637 1.459859 -1.253778 11 1 0 0.474230 1.483682 -1.233294 12 6 0 -1.526283 -0.948823 0.013667 13 1 0 -1.472978 -1.590805 -0.867471 14 1 0 -1.480347 -1.556216 0.919457 15 1 0 -2.458328 -0.384705 -0.000957 16 1 0 0.808855 -1.471887 -0.843996 17 1 0 2.750091 -0.059669 -0.048340 18 8 0 1.883784 -0.004420 0.010144 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5660039 2.8290486 2.7955141 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 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. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 289.5976741519 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 150 RedAO= T NBF= 150 NBsUse= 150 1.00D-06 NBFU= 150 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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=66092106. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.364994795 A.U. after 13 cycles Convg = 0.2808D-08 -V/T = 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.013180669 0.002420978 0.001799562 2 6 0.026422973 -0.022138597 -0.035224935 3 1 0.013083499 -0.014189909 0.012920950 4 6 -0.000844545 -0.002280375 -0.000166974 5 1 -0.002460972 -0.000793562 0.001509043 6 1 -0.000025613 0.000564846 0.000694047 7 1 0.000017737 -0.000355306 -0.000103462 8 6 -0.000714903 -0.000351478 -0.002246031 9 1 0.000068995 -0.000094868 -0.000407286 10 1 0.000005212 0.000711291 0.000654885 11 1 -0.002620705 0.001543517 -0.000724189 12 6 -0.002069483 -0.005961093 -0.005899238 13 1 -0.000953138 0.000108556 0.000450432 14 1 -0.000964584 0.000472750 0.000146660 15 1 0.001051717 -0.001141848 -0.001120326 16 1 0.008845456 0.008438973 -0.008766997 17 1 0.034643914 0.095670226 0.080430668 18 8 -0.086666228 -0.062624100 -0.043946806 ------------------------------------------------------------------- Cartesian Forces: Max 0.095670226 RMS 0.024972923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.127614054 RMS 0.016647547 Search for a local minimum. Step number 7 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 5 7 ITU= 0 -1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00244 0.00245 0.00245 0.00246 0.03486 Eigenvalues --- 0.04712 0.05195 0.05586 0.05708 0.05846 Eigenvalues --- 0.05864 0.05873 0.05982 0.05991 0.06341 Eigenvalues --- 0.06398 0.07857 0.14075 0.14319 0.15093 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16006 0.16023 0.16303 Eigenvalues --- 0.26100 0.29155 0.31410 0.31426 0.31606 Eigenvalues --- 0.34773 0.34788 0.34788 0.34788 0.34788 Eigenvalues --- 0.34788 0.34788 0.34788 0.34791 0.36061 Eigenvalues --- 0.37508 1.06967 4.22752 RFO step: Lambda=-2.14702179D-02 EMin= 2.44403440D-03 Quartic linear search produced a step of 0.03691. Iteration 1 RMS(Cart)= 0.06699687 RMS(Int)= 0.00582821 Iteration 2 RMS(Cart)= 0.00474916 RMS(Int)= 0.00106885 Iteration 3 RMS(Cart)= 0.00012616 RMS(Int)= 0.00105898 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00105898 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93391 0.00380 0.00005 0.08234 0.08239 3.01629 R2 2.83148 0.00495 -0.00016 -0.00236 -0.00252 2.82897 R3 2.83140 0.00449 -0.00017 -0.00349 -0.00365 2.82775 R4 2.82536 0.00527 -0.00021 -0.00040 -0.00060 2.82476 R5 2.01775 0.02316 -0.00066 0.02771 0.02705 2.04480 R6 2.03967 0.01499 -0.00032 0.04129 0.04097 2.08064 R7 2.43174 0.07026 -0.00001 0.13082 0.13081 2.56254 R8 2.05101 0.00236 -0.00007 -0.00166 -0.00173 2.04928 R9 2.06182 -0.00072 0.00002 -0.00104 -0.00102 2.06080 R10 2.06059 0.00016 0.00000 0.00053 0.00053 2.06112 R11 2.06043 0.00022 0.00000 0.00051 0.00051 2.06094 R12 2.06195 -0.00079 0.00002 -0.00121 -0.00119 2.06076 R13 2.05057 0.00190 -0.00008 -0.00275 -0.00283 2.04774 R14 2.06265 -0.00073 0.00002 -0.00095 -0.00093 2.06172 R15 2.06274 -0.00073 0.00002 -0.00079 -0.00078 2.06196 R16 2.05898 0.00077 0.00000 0.00279 0.00279 2.06177 R17 1.64413 0.12761 -0.00209 0.01721 0.01512 1.65925 A1 1.90797 -0.00110 0.00003 0.01380 0.01426 1.92222 A2 1.90830 -0.00066 0.00005 0.01653 0.01697 1.92527 A3 1.84511 0.00410 -0.00039 0.05196 0.05190 1.89700 A4 1.92231 0.00135 -0.00004 -0.03060 -0.03150 1.89080 A5 1.93946 -0.00170 0.00017 -0.02336 -0.02465 1.91481 A6 1.93888 -0.00192 0.00016 -0.02373 -0.02510 1.91378 A7 1.81686 0.00056 -0.00028 -0.07740 -0.07893 1.73793 A8 1.81738 0.00088 -0.00027 -0.07268 -0.07428 1.74310 A9 1.85319 0.00796 -0.00081 0.07262 0.07231 1.92550 A10 1.90061 -0.00094 -0.00040 -0.03943 -0.04683 1.85379 A11 2.02599 -0.00395 0.00074 0.04049 0.04197 2.06796 A12 2.02452 -0.00303 0.00077 0.05267 0.05392 2.07845 A13 1.87575 0.00363 -0.00022 0.01337 0.01313 1.88888 A14 1.89960 -0.00021 -0.00004 -0.00676 -0.00680 1.89280 A15 1.90236 -0.00038 0.00003 0.00053 0.00051 1.90287 A16 1.94143 -0.00174 0.00019 -0.00791 -0.00770 1.93373 A17 1.92177 -0.00100 0.00004 0.00541 0.00538 1.92715 A18 1.92185 -0.00019 -0.00001 -0.00423 -0.00426 1.91760 A19 1.90232 -0.00035 0.00003 0.00059 0.00057 1.90289 A20 1.90017 -0.00028 -0.00004 -0.00774 -0.00777 1.89240 A21 1.87517 0.00355 -0.00022 0.01338 0.01314 1.88831 A22 1.92169 -0.00017 -0.00001 -0.00403 -0.00406 1.91763 A23 1.92181 -0.00092 0.00004 0.00639 0.00636 1.92816 A24 1.94159 -0.00173 0.00019 -0.00821 -0.00799 1.93360 A25 1.91583 -0.00127 0.00012 -0.00759 -0.00754 1.90829 A26 1.91616 -0.00135 0.00012 -0.00798 -0.00792 1.90824 A27 1.88775 0.00296 -0.00005 0.03072 0.03065 1.91840 A28 1.91830 0.00096 -0.00004 -0.00611 -0.00626 1.91203 A29 1.91289 -0.00065 -0.00007 -0.00427 -0.00436 1.90853 A30 1.91265 -0.00064 -0.00007 -0.00426 -0.00434 1.90831 A31 3.82352 0.03212 0.00791 0.17801 0.18592 4.00944 A32 2.75208 -0.01533 -0.00443 -0.08211 -0.08654 2.66554 D1 1.09453 -0.00011 0.00033 0.05537 0.05348 1.14801 D2 3.08511 -0.00059 -0.00033 -0.04624 -0.04396 3.04115 D3 -1.05248 0.00026 0.00002 0.01278 0.01310 -1.03938 D4 -3.08303 0.00046 0.00033 0.03652 0.03414 -3.04889 D5 -1.09245 -0.00001 -0.00033 -0.06508 -0.06330 -1.15575 D6 1.05314 0.00084 0.00002 -0.00606 -0.00624 1.04690 D7 -0.99451 0.00016 0.00033 0.04644 0.04436 -0.95014 D8 0.99607 -0.00031 -0.00033 -0.05516 -0.05308 0.94300 D9 -3.14152 0.00053 0.00002 0.00385 0.00398 -3.13754 D10 1.03568 -0.00110 0.00005 -0.00898 -0.00883 1.02685 D11 3.14006 -0.00118 0.00013 -0.01453 -0.01434 3.12572 D12 -1.04671 -0.00177 0.00011 -0.02337 -0.02321 -1.06992 D13 -1.06137 -0.00043 0.00000 -0.01907 -0.01888 -1.08026 D14 1.04300 -0.00052 0.00007 -0.02461 -0.02439 1.01861 D15 3.13941 -0.00111 0.00006 -0.03346 -0.03326 3.10616 D16 3.06559 0.00226 -0.00030 0.04915 0.04863 3.11423 D17 -1.11322 0.00217 -0.00023 0.04360 0.04313 -1.07009 D18 0.98319 0.00158 -0.00024 0.03475 0.03426 1.01745 D19 1.04731 0.00192 -0.00010 0.02523 0.02508 1.07239 D20 -3.13933 0.00134 -0.00011 0.01607 0.01591 -3.12343 D21 -1.03478 0.00118 -0.00004 0.00964 0.00950 -1.02528 D22 -3.13901 0.00099 -0.00005 0.03366 0.03343 -3.10558 D23 -1.04247 0.00041 -0.00007 0.02451 0.02426 -1.01821 D24 1.06208 0.00025 0.00001 0.01807 0.01786 1.07994 D25 -0.98246 -0.00157 0.00025 -0.03431 -0.03378 -1.01623 D26 1.11409 -0.00215 0.00024 -0.04347 -0.04295 1.07114 D27 -3.06455 -0.00231 0.00032 -0.04990 -0.04935 -3.11390 D28 -1.05611 0.00010 -0.00006 0.00725 0.00718 -1.04894 D29 1.05440 -0.00038 0.00004 -0.01019 -0.01012 1.04429 D30 3.14069 -0.00015 -0.00001 -0.00157 -0.00158 3.13912 D31 -3.12430 -0.00012 0.00004 -0.02765 -0.02738 3.13150 D32 -1.01379 -0.00059 0.00014 -0.04509 -0.04467 -1.05846 D33 1.07250 -0.00037 0.00009 -0.03647 -0.03613 1.03637 D34 1.01216 0.00072 -0.00015 0.04519 0.04475 1.05691 D35 3.12268 0.00025 -0.00005 0.02774 0.02745 -3.13305 D36 -1.07422 0.00047 -0.00010 0.03637 0.03600 -1.03822 Item Value Threshold Converged? Maximum Force 0.127614 0.000450 NO RMS Force 0.016648 0.000300 NO Maximum Displacement 0.319244 0.001800 NO RMS Displacement 0.067199 0.001200 NO Predicted change in Energy=-1.221264D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.030340 -0.032787 -0.024374 2 6 0 0.849430 0.900298 0.925924 3 1 0 1.464505 0.146283 1.399207 4 6 0 -0.907224 -0.924989 0.797898 5 1 0 -1.541950 -0.300118 1.416491 6 1 0 -1.506284 -1.537282 0.123009 7 1 0 -0.280028 -1.564404 1.420310 8 6 0 -0.903838 0.801686 -0.907442 9 1 0 -0.274496 1.430407 -1.538352 10 1 0 -1.503089 0.135170 -1.528624 11 1 0 -1.538074 1.412645 -0.276017 12 6 0 0.887102 -0.862247 -0.863849 13 1 0 1.515931 -0.206460 -1.467860 14 1 0 1.515362 -1.474795 -0.215258 15 1 0 0.305353 -1.510773 -1.520627 16 1 0 1.487004 1.388945 0.172938 17 1 0 0.306932 2.338815 2.208095 18 8 0 0.047993 1.665372 1.707719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.596154 0.000000 3 H 2.072006 1.082059 0.000000 4 C 1.497025 2.536513 2.671011 0.000000 5 H 2.105355 2.720358 3.039465 1.084434 0.000000 6 H 2.112733 3.483656 3.645362 1.090528 1.790235 7 H 2.120214 2.755875 2.443419 1.090698 1.786304 8 C 1.496380 2.538682 3.370346 2.426850 2.649871 9 H 2.119594 2.759870 3.647239 3.377321 3.651335 10 H 2.111864 3.484907 4.168805 2.625204 2.977362 11 H 2.103773 2.721642 3.664086 2.648735 2.407935 12 C 1.494798 2.512225 2.544003 2.446415 3.378791 13 H 2.122444 2.720172 2.889142 3.394352 4.204627 14 H 2.122502 2.717872 2.288444 2.682852 3.659183 15 H 2.129767 3.477772 3.551746 2.681239 3.674898 16 H 2.088681 1.101029 1.745981 3.387801 3.684280 17 H 3.274472 2.001898 2.607963 3.757026 3.317976 18 O 2.426937 1.356039 2.099837 2.906920 2.544775 6 7 8 9 10 6 H 0.000000 7 H 1.785337 0.000000 8 C 2.625936 3.377269 0.000000 9 H 3.617264 4.209822 1.090600 0.000000 10 H 2.350532 3.616717 1.090510 1.785265 0.000000 11 H 2.976961 3.650071 1.083616 1.786179 1.789467 12 C 2.675418 2.659436 2.445003 2.657165 2.673907 13 H 3.665479 3.662104 2.680617 2.426918 3.038895 14 H 3.041163 2.430337 3.393230 3.659831 3.664418 15 H 2.446277 2.999109 2.680598 2.997845 2.445333 16 H 4.186296 3.660685 2.688535 2.456240 3.661683 17 H 4.760196 4.024953 3.679036 3.898607 4.700564 18 O 3.896674 3.259088 2.913932 3.270502 3.901447 11 12 13 14 15 11 H 0.000000 12 C 3.376708 0.000000 13 H 3.656356 1.091014 0.000000 14 H 4.202912 1.091144 1.782607 0.000000 15 H 3.673370 1.091043 1.780314 1.780282 0.000000 16 H 3.058303 2.550035 2.288749 2.890071 3.559892 17 H 3.229961 4.474398 4.631711 4.677239 5.359356 18 O 2.552388 3.702151 3.967732 3.963793 4.536116 16 17 18 16 H 0.000000 17 H 2.537063 0.000000 18 O 2.121961 0.878039 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 7 0 -0.404946 0.000251 -0.000809 2 6 0 0.976054 -0.799588 0.027551 3 1 0 0.816045 -1.403768 0.910849 4 6 0 -0.502646 0.902186 1.190011 5 1 0 0.337935 1.586933 1.166706 6 1 0 -1.446438 1.445742 1.134749 7 1 0 -0.475722 0.297410 2.097284 8 6 0 -0.493393 0.840227 -1.236031 9 1 0 -0.460298 0.190236 -2.111146 10 1 0 -1.437372 1.385821 -1.215001 11 1 0 0.346501 1.524904 -1.240415 12 6 0 -1.529341 -0.984516 0.019026 13 1 0 -1.458182 -1.631766 -0.856368 14 1 0 -1.464910 -1.588172 0.925693 15 1 0 -2.484816 -0.458043 0.002651 16 1 0 0.824613 -1.468320 -0.833917 17 1 0 2.864532 -0.148411 -0.103670 18 8 0 2.021086 0.064478 0.015613 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6194983 2.6451706 2.6022780 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 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. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.6934321493 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 150 RedAO= T NBF= 150 NBsUse= 150 1.00D-06 NBFU= 150 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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=66092252. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.373465483 A.U. after 11 cycles Convg = 0.6082D-08 -V/T = 2.0090 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.003941488 0.011893860 0.010781293 2 6 0.008944464 -0.010968309 -0.027795628 3 1 0.004086506 -0.001657247 0.016690601 4 6 0.000924387 -0.003379821 0.003482677 5 1 -0.002134733 0.000642117 0.002546477 6 1 -0.000454725 -0.000034791 0.000859328 7 1 -0.000449424 0.000047716 0.000643195 8 6 0.001128908 0.003097579 -0.003487201 9 1 -0.000428967 0.000672748 -0.000005621 10 1 -0.000491823 0.000960578 -0.000066229 11 1 -0.002451149 0.002857660 0.000965060 12 6 0.008266227 0.000014168 0.000347811 13 1 -0.000126853 0.000020477 -0.000403311 14 1 -0.000125874 -0.000351431 -0.000004698 15 1 -0.001708111 0.001323651 0.001424716 16 1 -0.002766115 0.011094116 0.006999950 17 1 0.051972911 0.088698856 0.060912620 18 8 -0.060244140 -0.104931927 -0.073891040 ------------------------------------------------------------------- Cartesian Forces: Max 0.104931927 RMS 0.025911422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.118072444 RMS 0.014149346 Search for a local minimum. Step number 8 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 5 7 8 DE= -8.47D-03 DEPred=-1.22D-02 R= 6.94D-01 SS= 1.41D+00 RLast= 3.74D-01 DXNew= 7.5643D-01 1.1210D+00 Trust test= 6.94D-01 RLast= 3.74D-01 DXMaxT set to 7.56D-01 ITU= 1 0 -1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00244 0.00245 0.00245 0.00246 0.04640 Eigenvalues --- 0.04733 0.04937 0.05686 0.05743 0.05869 Eigenvalues --- 0.05872 0.05912 0.05919 0.06072 0.06292 Eigenvalues --- 0.07773 0.09508 0.14211 0.14640 0.15939 Eigenvalues --- 0.15998 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16017 0.16151 0.17490 Eigenvalues --- 0.27854 0.31304 0.31411 0.31583 0.34588 Eigenvalues --- 0.34787 0.34788 0.34788 0.34788 0.34788 Eigenvalues --- 0.34788 0.34789 0.34790 0.35951 0.36341 Eigenvalues --- 0.39177 0.81264 3.50902 RFO step: Lambda=-1.11529040D-02 EMin= 2.44414426D-03 Quartic linear search produced a step of -0.15166. Iteration 1 RMS(Cart)= 0.03210553 RMS(Int)= 0.00095100 Iteration 2 RMS(Cart)= 0.00108885 RMS(Int)= 0.00040011 Iteration 3 RMS(Cart)= 0.00000151 RMS(Int)= 0.00040011 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00040011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.01629 -0.01975 -0.01249 -0.00813 -0.02063 2.99567 R2 2.82897 0.00743 0.00038 0.01055 0.01093 2.83990 R3 2.82775 0.00707 0.00055 0.00966 0.01021 2.83796 R4 2.82476 0.00254 0.00009 -0.00039 -0.00030 2.82446 R5 2.04480 0.01078 -0.00410 0.00826 0.00416 2.04895 R6 2.08064 -0.00146 -0.00621 -0.00153 -0.00774 2.07290 R7 2.56254 -0.01239 -0.01984 0.05310 0.03326 2.59581 R8 2.04928 0.00370 0.00026 0.00427 0.00453 2.05382 R9 2.06080 -0.00027 0.00016 -0.00032 -0.00017 2.06063 R10 2.06112 0.00008 -0.00008 0.00023 0.00015 2.06127 R11 2.06094 0.00014 -0.00008 0.00026 0.00019 2.06112 R12 2.06076 -0.00028 0.00018 -0.00035 -0.00017 2.06060 R13 2.04774 0.00361 0.00043 0.00421 0.00464 2.05237 R14 2.06172 0.00016 0.00014 0.00075 0.00089 2.06261 R15 2.06196 0.00012 0.00012 0.00074 0.00085 2.06282 R16 2.06177 -0.00073 -0.00042 -0.00097 -0.00139 2.06038 R17 1.65925 0.11807 -0.00229 0.03302 0.03073 1.68998 A1 1.92222 -0.00175 -0.00216 -0.01522 -0.01723 1.90499 A2 1.92527 -0.00131 -0.00257 -0.01158 -0.01395 1.91132 A3 1.89700 -0.00044 -0.00787 -0.01912 -0.02689 1.87011 A4 1.89080 0.00198 0.00478 0.02113 0.02559 1.91640 A5 1.91481 0.00080 0.00374 0.01188 0.01507 1.92988 A6 1.91378 0.00073 0.00381 0.01328 0.01663 1.93041 A7 1.73793 0.01811 0.01197 0.04710 0.05839 1.79633 A8 1.74310 0.01841 0.01127 0.04836 0.05898 1.80207 A9 1.92550 -0.02420 -0.01097 -0.04075 -0.05142 1.87408 A10 1.85379 0.00126 0.00710 0.02393 0.02844 1.88222 A11 2.06796 -0.00352 -0.00636 -0.02693 -0.03295 2.03501 A12 2.07845 -0.00336 -0.00818 -0.02788 -0.03569 2.04276 A13 1.88888 0.00204 -0.00199 0.00526 0.00326 1.89214 A14 1.89280 0.00100 0.00103 0.00477 0.00578 1.89858 A15 1.90287 0.00026 -0.00008 0.00139 0.00131 1.90418 A16 1.93373 -0.00120 0.00117 -0.00171 -0.00057 1.93316 A17 1.92715 -0.00145 -0.00082 -0.00738 -0.00819 1.91897 A18 1.91760 -0.00054 0.00065 -0.00193 -0.00129 1.91631 A19 1.90289 0.00037 -0.00009 0.00206 0.00198 1.90487 A20 1.89240 0.00118 0.00118 0.00533 0.00650 1.89890 A21 1.88831 0.00165 -0.00199 0.00324 0.00125 1.88956 A22 1.91763 -0.00061 0.00062 -0.00192 -0.00132 1.91631 A23 1.92816 -0.00128 -0.00096 -0.00616 -0.00711 1.92106 A24 1.93360 -0.00121 0.00121 -0.00218 -0.00099 1.93261 A25 1.90829 0.00081 0.00114 0.00531 0.00643 1.91472 A26 1.90824 0.00079 0.00120 0.00519 0.00637 1.91461 A27 1.91840 -0.00397 -0.00465 -0.01362 -0.01826 1.90014 A28 1.91203 0.00007 0.00095 0.00315 0.00405 1.91608 A29 1.90853 0.00116 0.00066 0.00013 0.00080 1.90933 A30 1.90831 0.00114 0.00066 -0.00012 0.00054 1.90885 A31 4.00944 0.02630 -0.02820 0.11446 0.08626 4.09570 A32 2.66554 -0.00837 0.01313 -0.00128 0.01185 2.67739 D1 1.14801 -0.00527 -0.00811 -0.02940 -0.03837 1.10964 D2 3.04115 0.00473 0.00667 0.01824 0.02585 3.06700 D3 -1.03938 -0.00019 -0.00199 -0.00591 -0.00787 -1.04725 D4 -3.04889 -0.00475 -0.00518 -0.02016 -0.02624 -3.07513 D5 -1.15575 0.00524 0.00960 0.02748 0.03798 -1.11777 D6 1.04690 0.00032 0.00095 0.00333 0.00426 1.05116 D7 -0.95014 -0.00492 -0.00673 -0.02287 -0.03052 -0.98067 D8 0.94300 0.00507 0.00805 0.02477 0.03370 0.97669 D9 -3.13754 0.00015 -0.00060 0.00062 -0.00002 -3.13756 D10 1.02685 -0.00042 0.00134 -0.00364 -0.00232 1.02453 D11 3.12572 -0.00011 0.00217 0.00009 0.00226 3.12798 D12 -1.06992 -0.00002 0.00352 0.00136 0.00488 -1.06504 D13 -1.08026 0.00100 0.00286 0.00654 0.00950 -1.07076 D14 1.01861 0.00131 0.00370 0.01027 0.01408 1.03269 D15 3.10616 0.00140 0.00504 0.01154 0.01670 3.12285 D16 3.11423 -0.00155 -0.00738 -0.02922 -0.03670 3.07753 D17 -1.07009 -0.00123 -0.00654 -0.02549 -0.03212 -1.10221 D18 1.01745 -0.00114 -0.00520 -0.02422 -0.02950 0.98795 D19 1.07239 0.00014 -0.00380 -0.00285 -0.00665 1.06573 D20 -3.12343 0.00030 -0.00241 -0.00085 -0.00326 -3.12669 D21 -1.02528 0.00049 -0.00144 0.00147 0.00004 -1.02524 D22 -3.10558 -0.00156 -0.00507 -0.01526 -0.02043 -3.12601 D23 -1.01821 -0.00140 -0.00368 -0.01326 -0.01704 -1.03525 D24 1.07994 -0.00121 -0.00271 -0.01094 -0.01374 1.06620 D25 -1.01623 0.00103 0.00512 0.01960 0.02481 -0.99142 D26 1.07114 0.00119 0.00651 0.02160 0.02820 1.09934 D27 -3.11390 0.00138 0.00748 0.02392 0.03150 -3.08240 D28 -1.04894 -0.00071 -0.00109 -0.00778 -0.00889 -1.05782 D29 1.04429 0.00035 0.00153 0.00244 0.00398 1.04827 D30 3.13912 -0.00020 0.00024 -0.00286 -0.00263 3.13649 D31 3.13150 0.00121 0.00415 0.01540 0.01957 -3.13211 D32 -1.05846 0.00227 0.00678 0.02561 0.03244 -1.02602 D33 1.03637 0.00172 0.00548 0.02031 0.02583 1.06220 D34 1.05691 -0.00214 -0.00679 -0.02567 -0.03251 1.02440 D35 -3.13305 -0.00108 -0.00416 -0.01546 -0.01964 3.13049 D36 -1.03822 -0.00163 -0.00546 -0.02076 -0.02625 -1.06448 Item Value Threshold Converged? Maximum Force 0.118072 0.000450 NO RMS Force 0.014149 0.000300 NO Maximum Displacement 0.142191 0.001800 NO RMS Displacement 0.032372 0.001200 NO Predicted change in Energy=-6.011019D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.038327 -0.045991 -0.036003 2 6 0 0.852177 0.867685 0.904837 3 1 0 1.471013 0.146970 1.427550 4 6 0 -0.903763 -0.933065 0.814031 5 1 0 -1.520849 -0.303475 1.449662 6 1 0 -1.523430 -1.548721 0.161317 7 1 0 -0.266676 -1.570956 1.428039 8 6 0 -0.900267 0.821497 -0.907712 9 1 0 -0.261750 1.448924 -1.530812 10 1 0 -1.518223 0.181858 -1.538590 11 1 0 -1.519094 1.441250 -0.265446 12 6 0 0.895640 -0.864400 -0.867784 13 1 0 1.523285 -0.206546 -1.471628 14 1 0 1.522053 -1.480182 -0.219710 15 1 0 0.310510 -1.509228 -1.523977 16 1 0 1.491789 1.409277 0.197142 17 1 0 0.282129 2.332449 2.132851 18 8 0 -0.001926 1.618419 1.675419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.585239 0.000000 3 H 2.111239 1.084258 0.000000 4 C 1.502810 2.516798 2.680008 0.000000 5 H 2.114561 2.701796 3.025661 1.086832 0.000000 6 H 2.121948 3.469201 3.666798 1.090439 1.791781 7 H 2.126283 2.733596 2.443529 1.090776 1.783235 8 C 1.501783 2.521612 3.395792 2.458230 2.684752 9 H 2.125828 2.740632 3.667351 3.403578 3.679601 10 H 2.121267 3.472678 4.211263 2.674965 3.027409 11 H 2.111209 2.705821 3.671803 2.679790 2.446562 12 C 1.494639 2.478749 2.573419 2.463954 3.394792 13 H 2.127305 2.692944 2.921120 3.412130 4.220199 14 H 2.127308 2.688089 2.315966 2.693055 3.664791 15 H 2.115849 3.441259 3.577887 2.696796 3.694624 16 H 2.124481 1.096931 1.762882 3.406727 3.684876 17 H 3.234749 1.994619 2.585964 3.716074 3.265819 18 O 2.387583 1.373641 2.096700 2.839960 2.460035 6 7 8 9 10 6 H 0.000000 7 H 1.784520 0.000000 8 C 2.673778 3.403087 0.000000 9 H 3.666199 4.227825 1.090699 0.000000 10 H 2.425822 3.666008 1.090420 1.784445 0.000000 11 H 3.020277 3.675572 1.086069 1.783851 1.790801 12 C 2.716476 2.668521 2.463559 2.670323 2.715026 13 H 3.708155 3.670646 2.692299 2.435248 3.066938 14 H 3.069991 2.433695 3.411554 3.671594 3.707438 15 H 2.491006 3.008547 2.697785 3.013004 2.490833 16 H 4.224048 3.672750 2.699652 2.462174 3.685037 17 H 4.712799 4.004313 3.595283 3.807735 4.620151 18 O 3.825998 3.209892 2.848625 3.221204 3.833108 11 12 13 14 15 11 H 0.000000 12 C 3.392606 0.000000 13 H 3.664175 1.091484 0.000000 14 H 4.217278 1.091595 1.785902 0.000000 15 H 3.692787 1.090307 1.780602 1.780391 0.000000 16 H 3.046380 2.580517 2.323073 2.919530 3.588223 17 H 3.128972 4.427194 4.580309 4.648453 5.303931 18 O 2.469847 3.665774 3.944702 3.938954 4.485079 16 17 18 16 H 0.000000 17 H 2.462213 0.000000 18 O 2.111925 0.894299 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 7 0 -0.410401 0.013698 -0.002611 2 6 0 0.926923 -0.836792 0.032230 3 1 0 0.807326 -1.440205 0.925094 4 6 0 -0.459684 0.904541 1.206689 5 1 0 0.416191 1.547901 1.195026 6 1 0 -1.374673 1.496548 1.169565 7 1 0 -0.455659 0.286680 2.105590 8 6 0 -0.441738 0.848156 -1.250829 9 1 0 -0.421586 0.190890 -2.121012 10 1 0 -1.358123 1.439115 -1.255520 11 1 0 0.431847 1.493443 -1.250879 12 6 0 -1.548941 -0.954535 0.011521 13 1 0 -1.494014 -1.600064 -0.866893 14 1 0 -1.505511 -1.560363 0.918531 15 1 0 -2.485938 -0.397331 -0.006624 16 1 0 0.826651 -1.498717 -0.836711 17 1 0 2.812810 -0.214167 -0.152902 18 8 0 1.976765 0.049021 0.024667 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5529246 2.6919992 2.6623005 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 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. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 285.0123526541 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 150 RedAO= T NBF= 150 NBsUse= 150 1.00D-06 NBFU= 150 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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=66092252. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.382634490 A.U. after 11 cycles Convg = 0.5512D-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 7 0.008058039 0.014182031 0.013916052 2 6 -0.005633097 -0.001671607 -0.015772044 3 1 0.002111243 -0.003180239 0.010719181 4 6 -0.000595792 -0.001891276 0.001423162 5 1 -0.000911125 0.000391073 0.000625186 6 1 -0.000070042 0.000332987 -0.000158262 7 1 0.000278553 0.000226231 -0.000210172 8 6 -0.000302442 0.001163704 -0.001712694 9 1 0.000311469 -0.000178290 0.000157450 10 1 -0.000030193 -0.000142629 0.000325460 11 1 -0.001183408 0.000993028 0.000522679 12 6 0.002587867 -0.003199861 -0.003021935 13 1 -0.000709084 0.000216644 0.000312412 14 1 -0.000696780 0.000377020 0.000196412 15 1 -0.000373234 -0.000019638 0.000038627 16 1 -0.002212571 0.006426961 0.002698626 17 1 0.042236049 0.071344875 0.040942055 18 8 -0.042865450 -0.085371013 -0.051002195 ------------------------------------------------------------------- Cartesian Forces: Max 0.085371013 RMS 0.019835225 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.091321890 RMS 0.010710310 Search for a local minimum. Step number 9 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 5 7 8 9 DE= -9.17D-03 DEPred=-6.01D-03 R= 1.53D+00 SS= 1.41D+00 RLast= 2.10D-01 DXNew= 1.2722D+00 6.2990D-01 Trust test= 1.53D+00 RLast= 2.10D-01 DXMaxT set to 7.56D-01 ITU= 1 1 0 -1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00244 0.00245 0.00245 0.00246 0.04713 Eigenvalues --- 0.04885 0.05012 0.05338 0.05696 0.05789 Eigenvalues --- 0.05837 0.05844 0.05873 0.05886 0.06251 Eigenvalues --- 0.07088 0.08627 0.14194 0.14615 0.15848 Eigenvalues --- 0.15991 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16013 0.16116 0.17289 Eigenvalues --- 0.29289 0.30658 0.31410 0.31672 0.32835 Eigenvalues --- 0.34784 0.34788 0.34788 0.34788 0.34788 Eigenvalues --- 0.34788 0.34789 0.34790 0.35100 0.35994 Eigenvalues --- 0.38200 0.69310 2.47164 RFO step: Lambda=-6.86222295D-03 EMin= 2.44414276D-03 Quartic linear search produced a step of 1.37154. Iteration 1 RMS(Cart)= 0.04754369 RMS(Int)= 0.00983067 Iteration 2 RMS(Cart)= 0.01539651 RMS(Int)= 0.00181976 Iteration 3 RMS(Cart)= 0.00062354 RMS(Int)= 0.00168007 Iteration 4 RMS(Cart)= 0.00000060 RMS(Int)= 0.00168007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.99567 -0.01837 -0.02829 -0.05759 -0.08588 2.90979 R2 2.83990 0.00260 0.01499 -0.01037 0.00463 2.84453 R3 2.83796 0.00216 0.01400 -0.01259 0.00141 2.83937 R4 2.82446 0.00332 -0.00041 0.00825 0.00783 2.83229 R5 2.04895 0.00848 0.00570 0.00297 0.00867 2.05762 R6 2.07290 0.00015 -0.01062 -0.00383 -0.01445 2.05845 R7 2.59581 -0.01337 0.04562 0.03887 0.08449 2.68030 R8 2.05382 0.00157 0.00622 -0.00300 0.00322 2.05703 R9 2.06063 -0.00006 -0.00023 0.00107 0.00084 2.06147 R10 2.06127 -0.00008 0.00020 -0.00086 -0.00066 2.06060 R11 2.06112 -0.00001 0.00025 -0.00062 -0.00036 2.06076 R12 2.06060 -0.00008 -0.00023 0.00096 0.00073 2.06132 R13 2.05237 0.00155 0.00636 -0.00252 0.00384 2.05622 R14 2.06261 -0.00045 0.00122 -0.00259 -0.00138 2.06123 R15 2.06282 -0.00050 0.00117 -0.00276 -0.00159 2.06123 R16 2.06038 0.00019 -0.00191 0.00299 0.00108 2.06146 R17 1.68998 0.09132 0.04214 0.03373 0.07588 1.76586 A1 1.90499 -0.00088 -0.02363 0.00957 -0.01374 1.89125 A2 1.91132 -0.00064 -0.01914 0.01069 -0.00806 1.90325 A3 1.87011 0.00160 -0.03689 0.04164 0.00497 1.87508 A4 1.91640 0.00083 0.03510 -0.02391 0.01051 1.92691 A5 1.92988 -0.00044 0.02067 -0.01827 0.00130 1.93119 A6 1.93041 -0.00048 0.02281 -0.01755 0.00429 1.93470 A7 1.79633 0.00723 0.08009 -0.01951 0.05628 1.85261 A8 1.80207 0.00792 0.08089 -0.00722 0.06967 1.87174 A9 1.87408 -0.00928 -0.07052 0.00935 -0.05982 1.81427 A10 1.88222 0.00106 0.03900 0.03372 0.06184 1.94407 A11 2.03501 -0.00249 -0.04519 -0.01458 -0.05842 1.97659 A12 2.04276 -0.00214 -0.04895 -0.00468 -0.05187 1.99089 A13 1.89214 0.00094 0.00447 -0.00479 -0.00033 1.89180 A14 1.89858 -0.00039 0.00793 -0.01300 -0.00510 1.89348 A15 1.90418 -0.00068 0.00180 -0.00966 -0.00789 1.89629 A16 1.93316 -0.00022 -0.00078 0.00641 0.00560 1.93876 A17 1.91897 -0.00007 -0.01123 0.01221 0.00097 1.91994 A18 1.91631 0.00042 -0.00177 0.00810 0.00630 1.92260 A19 1.90487 -0.00061 0.00271 -0.00925 -0.00656 1.89830 A20 1.89890 -0.00042 0.00891 -0.01480 -0.00592 1.89298 A21 1.88956 0.00088 0.00171 -0.00336 -0.00166 1.88790 A22 1.91631 0.00039 -0.00181 0.00749 0.00563 1.92194 A23 1.92106 -0.00001 -0.00975 0.01308 0.00332 1.92438 A24 1.93261 -0.00024 -0.00135 0.00609 0.00471 1.93733 A25 1.91472 -0.00068 0.00881 -0.01321 -0.00445 1.91027 A26 1.91461 -0.00068 0.00873 -0.01295 -0.00427 1.91033 A27 1.90014 -0.00025 -0.02505 0.02034 -0.00472 1.89542 A28 1.91608 0.00077 0.00555 0.00315 0.00860 1.92468 A29 1.90933 0.00042 0.00110 0.00139 0.00248 1.91181 A30 1.90885 0.00042 0.00074 0.00148 0.00221 1.91106 A31 4.09570 0.02175 0.11831 0.15173 0.27004 4.36575 A32 2.67739 -0.00567 0.01625 0.05639 0.07265 2.75003 D1 1.10964 -0.00333 -0.05263 -0.01004 -0.06614 1.04350 D2 3.06700 0.00305 0.03545 0.01723 0.05636 3.12336 D3 -1.04725 0.00022 -0.01079 0.01257 0.00171 -1.04555 D4 -3.07513 -0.00324 -0.03599 -0.02691 -0.06645 -3.14158 D5 -1.11777 0.00314 0.05209 0.00036 0.05606 -1.06171 D6 1.05116 0.00030 0.00584 -0.00431 0.00140 1.05256 D7 -0.98067 -0.00324 -0.04186 -0.01752 -0.06293 -1.04360 D8 0.97669 0.00314 0.04622 0.00975 0.05957 1.03626 D9 -3.13756 0.00030 -0.00003 0.00508 0.00491 -3.13265 D10 1.02453 -0.00072 -0.00318 -0.01619 -0.01940 1.00513 D11 3.12798 -0.00066 0.00310 -0.01890 -0.01583 3.11215 D12 -1.06504 -0.00079 0.00669 -0.02250 -0.01583 -1.08087 D13 -1.07076 0.00010 0.01303 -0.02062 -0.00740 -1.07816 D14 1.03269 0.00015 0.01931 -0.02333 -0.00383 1.02886 D15 3.12285 0.00003 0.02290 -0.02693 -0.00382 3.11903 D16 3.07753 0.00045 -0.05034 0.02964 -0.02088 3.05665 D17 -1.10221 0.00050 -0.04405 0.02693 -0.01730 -1.11951 D18 0.98795 0.00037 -0.04046 0.02333 -0.01730 0.97066 D19 1.06573 0.00087 -0.00912 0.02239 0.01326 1.07899 D20 -3.12669 0.00074 -0.00447 0.01720 0.01274 -3.11395 D21 -1.02524 0.00072 0.00006 0.01395 0.01401 -1.01123 D22 -3.12601 -0.00009 -0.02802 0.02605 -0.00218 -3.12819 D23 -1.03525 -0.00022 -0.02337 0.02086 -0.00270 -1.03794 D24 1.06620 -0.00024 -0.01884 0.01761 -0.00143 1.06478 D25 -0.99142 -0.00041 0.03403 -0.02465 0.00957 -0.98186 D26 1.09934 -0.00054 0.03868 -0.02984 0.00905 1.10839 D27 -3.08240 -0.00056 0.04321 -0.03309 0.01032 -3.07208 D28 -1.05782 -0.00016 -0.01219 0.00289 -0.00933 -1.06715 D29 1.04827 -0.00006 0.00546 -0.00967 -0.00419 1.04408 D30 3.13649 -0.00012 -0.00360 -0.00326 -0.00687 3.12962 D31 -3.13211 0.00019 0.02684 -0.02337 0.00354 -3.12857 D32 -1.02602 0.00028 0.04450 -0.03593 0.00868 -1.01734 D33 1.06220 0.00023 0.03543 -0.02952 0.00600 1.06820 D34 1.02440 -0.00024 -0.04459 0.03105 -0.01364 1.01076 D35 3.13049 -0.00014 -0.02694 0.01849 -0.00850 3.12199 D36 -1.06448 -0.00019 -0.03601 0.02490 -0.01118 -1.07566 Item Value Threshold Converged? Maximum Force 0.091322 0.000450 NO RMS Force 0.010710 0.000300 NO Maximum Displacement 0.354228 0.001800 NO RMS Displacement 0.055894 0.001200 NO Predicted change in Energy=-8.379328D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.028305 -0.048923 -0.032831 2 6 0 0.840833 0.824256 0.890819 3 1 0 1.438698 0.134818 1.484802 4 6 0 -0.888257 -0.937276 0.825724 5 1 0 -1.482639 -0.306950 1.484745 6 1 0 -1.526574 -1.535433 0.173965 7 1 0 -0.239795 -1.586218 1.415127 8 6 0 -0.884847 0.842385 -0.886939 9 1 0 -0.236614 1.463171 -1.506311 10 1 0 -1.516306 0.214301 -1.516720 11 1 0 -1.487202 1.465731 -0.229235 12 6 0 0.898536 -0.868312 -0.878953 13 1 0 1.520577 -0.205962 -1.482365 14 1 0 1.522198 -1.491006 -0.236267 15 1 0 0.301189 -1.504472 -1.533547 16 1 0 1.467876 1.445105 0.252145 17 1 0 0.297363 2.347669 1.945401 18 8 0 -0.102442 1.552881 1.659626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.539796 0.000000 3 H 2.118742 1.088845 0.000000 4 C 1.505259 2.469207 2.645466 0.000000 5 H 2.117712 2.651584 2.954550 1.088536 0.000000 6 H 2.120680 3.418570 3.647035 1.090885 1.797010 7 H 2.122402 2.693147 2.405028 1.090424 1.784947 8 C 1.502529 2.477644 3.394800 2.469903 2.702446 9 H 2.121548 2.704688 3.676676 3.409571 3.692198 10 H 2.117867 3.424090 4.212778 2.684701 3.046577 11 H 2.112139 2.661908 3.642820 2.691861 2.465795 12 C 1.498785 2.449532 2.624001 2.470488 3.401793 13 H 2.127169 2.674959 2.987795 3.415345 4.222944 14 H 2.127217 2.663648 2.369041 2.691605 3.659634 15 H 2.116445 3.404664 3.618235 2.702342 3.704888 16 H 2.133516 1.089285 1.799208 3.399426 3.646168 17 H 3.124598 1.930878 2.532095 3.667456 3.229181 18 O 2.331455 1.418353 2.101566 2.741128 2.322606 6 7 8 9 10 6 H 0.000000 7 H 1.788537 0.000000 8 C 2.681669 3.407890 0.000000 9 H 3.671369 4.222983 1.090506 0.000000 10 H 2.433124 3.669752 1.090804 1.788126 0.000000 11 H 3.028383 3.684338 1.088103 1.787429 1.795701 12 C 2.726692 2.659698 2.471235 2.667950 2.722179 13 H 3.714304 3.660530 2.690656 2.423695 3.066017 14 H 3.076569 2.416772 3.414960 3.665187 3.712161 15 H 2.501455 2.999004 2.707863 3.016104 2.501551 16 H 4.225689 3.668459 2.682552 2.449036 3.680911 17 H 4.641466 4.005646 3.418428 3.603025 4.452745 18 O 3.711202 3.151601 2.757164 3.170048 3.725585 11 12 13 14 15 11 H 0.000000 12 C 3.400241 0.000000 13 H 3.662189 1.090756 0.000000 14 H 4.218866 1.090756 1.790000 0.000000 15 H 3.704279 1.090879 1.782037 1.781566 0.000000 16 H 2.994100 2.637315 2.395271 2.976953 3.640036 17 H 2.948140 4.322143 4.445995 4.582066 5.190577 18 O 2.343704 3.648084 3.949662 3.936892 4.439221 16 17 18 16 H 0.000000 17 H 2.247630 0.000000 18 O 2.111520 0.934451 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 7 0 -0.399868 0.013531 -0.010530 2 6 0 0.847158 -0.830770 0.310489 3 1 0 0.766575 -1.102281 1.361855 4 6 0 -0.394142 1.225929 0.881582 5 1 0 0.533150 1.770989 0.714400 6 1 0 -1.260743 1.840943 0.635028 7 1 0 -0.450786 0.895600 1.919224 8 6 0 -0.354585 0.425625 -1.454733 9 1 0 -0.373610 -0.470421 -2.075976 10 1 0 -1.226873 1.046126 -1.664366 11 1 0 0.567067 0.979675 -1.620727 12 6 0 -1.601913 -0.838700 0.263596 13 1 0 -1.579635 -1.716864 -0.382996 14 1 0 -1.601620 -1.140876 1.311660 15 1 0 -2.498396 -0.253683 0.053623 16 1 0 0.815056 -1.710821 -0.330622 17 1 0 2.682876 -0.471183 -0.168181 18 8 0 1.930864 0.043196 0.039398 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5768668 2.7538953 2.7479952 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 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. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 286.3810903358 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 150 RedAO= T NBF= 150 NBsUse= 150 1.00D-06 NBFU= 150 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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=66092106. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.390725550 A.U. after 13 cycles Convg = 0.7189D-08 -V/T = 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.012424817 0.005820412 0.006202372 2 6 -0.028952997 0.004270602 0.005428185 3 1 0.002626027 -0.001458925 0.002804196 4 6 -0.002503125 -0.002197078 -0.000042543 5 1 -0.000385276 -0.000857770 -0.000741294 6 1 0.000238920 0.000243633 0.000480090 7 1 -0.000155122 -0.000377020 -0.000174676 8 6 -0.002709453 -0.000245914 -0.002293308 9 1 -0.000115897 -0.000069679 -0.000456879 10 1 0.000211487 0.000524579 0.000026200 11 1 -0.000296241 -0.000396652 -0.001076477 12 6 -0.001368630 -0.003803745 -0.003990942 13 1 -0.000090068 0.000126913 0.000225241 14 1 -0.000069586 0.000369565 0.000175131 15 1 0.000460465 -0.000081118 -0.000046447 16 1 0.001711491 0.002359794 -0.001150221 17 1 0.013449485 0.032765642 0.012873593 18 8 0.005523702 -0.036993239 -0.018242222 ------------------------------------------------------------------- Cartesian Forces: Max 0.036993239 RMS 0.008977160 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.037559536 RMS 0.005064414 Search for a local minimum. Step number 10 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 8 9 10 DE= -8.09D-03 DEPred=-8.38D-03 R= 9.66D-01 SS= 1.41D+00 RLast= 3.84D-01 DXNew= 1.2722D+00 1.1517D+00 Trust test= 9.66D-01 RLast= 3.84D-01 DXMaxT set to 1.15D+00 ITU= 1 1 1 0 -1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00244 0.00245 0.00245 0.00246 0.04657 Eigenvalues --- 0.04902 0.05063 0.05730 0.05801 0.05845 Eigenvalues --- 0.05889 0.05903 0.05922 0.05956 0.06493 Eigenvalues --- 0.06764 0.10276 0.14273 0.14587 0.15710 Eigenvalues --- 0.15992 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16002 0.16018 0.16120 0.16769 Eigenvalues --- 0.28955 0.31144 0.31411 0.32494 0.33919 Eigenvalues --- 0.34787 0.34788 0.34788 0.34788 0.34788 Eigenvalues --- 0.34789 0.34789 0.34807 0.35551 0.36279 Eigenvalues --- 0.38978 0.66368 2.15958 RFO step: Lambda=-2.95169115D-03 EMin= 2.44382756D-03 Quartic linear search produced a step of -0.04449. Iteration 1 RMS(Cart)= 0.02868159 RMS(Int)= 0.00048709 Iteration 2 RMS(Cart)= 0.00052845 RMS(Int)= 0.00008365 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00008365 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90979 -0.00162 0.00382 -0.02566 -0.02184 2.88796 R2 2.84453 0.00318 -0.00021 0.01268 0.01247 2.85700 R3 2.83937 0.00371 -0.00006 0.01394 0.01388 2.85324 R4 2.83229 0.00325 -0.00035 0.00924 0.00890 2.84119 R5 2.05762 0.00389 -0.00039 0.00724 0.00686 2.06448 R6 2.05845 0.00300 0.00064 0.00129 0.00193 2.06038 R7 2.68030 -0.01759 -0.00376 -0.00206 -0.00582 2.67448 R8 2.05703 -0.00084 -0.00014 -0.00044 -0.00058 2.05645 R9 2.06147 -0.00056 -0.00004 -0.00138 -0.00142 2.06006 R10 2.06060 0.00004 0.00003 0.00002 0.00005 2.06066 R11 2.06076 0.00015 0.00002 0.00037 0.00039 2.06115 R12 2.06132 -0.00044 -0.00003 -0.00101 -0.00104 2.06028 R13 2.05622 -0.00072 -0.00017 -0.00047 -0.00064 2.05558 R14 2.06123 -0.00010 0.00006 0.00008 0.00014 2.06137 R15 2.06123 -0.00015 0.00007 -0.00009 -0.00002 2.06121 R16 2.06146 -0.00018 -0.00005 -0.00143 -0.00148 2.05998 R17 1.76586 0.03756 -0.00338 0.03648 0.03311 1.79896 A1 1.89125 0.00075 0.00061 0.01083 0.01141 1.90267 A2 1.90325 0.00094 0.00036 0.01250 0.01284 1.91609 A3 1.87508 0.00072 -0.00022 -0.00081 -0.00095 1.87413 A4 1.92691 -0.00037 -0.00047 -0.00103 -0.00172 1.92519 A5 1.93119 -0.00084 -0.00006 -0.00917 -0.00928 1.92191 A6 1.93470 -0.00109 -0.00019 -0.01140 -0.01163 1.92306 A7 1.85261 -0.00015 -0.00250 0.02152 0.01884 1.87145 A8 1.87174 -0.00138 -0.00310 0.01438 0.01116 1.88291 A9 1.81427 0.01630 0.00266 0.03256 0.03489 1.84915 A10 1.94407 -0.00127 -0.00275 -0.00007 -0.00279 1.94127 A11 1.97659 -0.00573 0.00260 -0.03010 -0.02794 1.94865 A12 1.99089 -0.00575 0.00231 -0.02857 -0.02657 1.96433 A13 1.89180 0.00083 0.00001 0.00386 0.00387 1.89568 A14 1.89348 -0.00006 0.00023 0.00005 0.00028 1.89376 A15 1.89629 0.00025 0.00035 0.00206 0.00240 1.89870 A16 1.93876 -0.00059 -0.00025 -0.00441 -0.00466 1.93410 A17 1.91994 -0.00008 -0.00004 0.00093 0.00087 1.92081 A18 1.92260 -0.00030 -0.00028 -0.00225 -0.00253 1.92007 A19 1.89830 0.00016 0.00029 0.00102 0.00131 1.89961 A20 1.89298 0.00014 0.00026 0.00200 0.00226 1.89524 A21 1.88790 0.00119 0.00007 0.00574 0.00581 1.89370 A22 1.92194 -0.00044 -0.00025 -0.00382 -0.00407 1.91788 A23 1.92438 -0.00030 -0.00015 -0.00095 -0.00111 1.92327 A24 1.93733 -0.00069 -0.00021 -0.00367 -0.00389 1.93344 A25 1.91027 -0.00041 0.00020 -0.00077 -0.00057 1.90969 A26 1.91033 -0.00055 0.00019 -0.00152 -0.00134 1.90900 A27 1.89542 0.00086 0.00021 -0.00437 -0.00416 1.89126 A28 1.92468 0.00020 -0.00038 0.00087 0.00049 1.92517 A29 1.91181 -0.00007 -0.00011 0.00272 0.00261 1.91442 A30 1.91106 -0.00001 -0.00010 0.00299 0.00289 1.91395 A31 4.36575 -0.00493 -0.01201 -0.04961 -0.06162 4.30412 A32 2.75003 0.00066 -0.00323 0.03999 0.03676 2.78679 D1 1.04350 0.00101 0.00294 0.01312 0.01616 1.05967 D2 3.12336 -0.00124 -0.00251 0.03143 0.02879 -3.13103 D3 -1.04555 -0.00016 -0.00008 0.02211 0.02195 -1.02359 D4 -3.14158 0.00155 0.00296 0.02561 0.02874 -3.11284 D5 -1.06171 -0.00070 -0.00249 0.04392 0.04136 -1.02035 D6 1.05256 0.00038 -0.00006 0.03460 0.03453 1.08709 D7 -1.04360 0.00119 0.00280 0.01852 0.02146 -1.02214 D8 1.03626 -0.00105 -0.00265 0.03683 0.03409 1.07035 D9 -3.13265 0.00002 -0.00022 0.02751 0.02725 -3.10540 D10 1.00513 0.00051 0.00086 0.01549 0.01636 1.02148 D11 3.11215 0.00025 0.00070 0.01246 0.01317 3.12531 D12 -1.08087 -0.00001 0.00070 0.01096 0.01167 -1.06920 D13 -1.07816 -0.00088 0.00033 -0.00580 -0.00546 -1.08362 D14 1.02886 -0.00114 0.00017 -0.00883 -0.00865 1.02021 D15 3.11903 -0.00140 0.00017 -0.01032 -0.01015 3.10888 D16 3.05665 0.00135 0.00093 0.01575 0.01667 3.07332 D17 -1.11951 0.00109 0.00077 0.01272 0.01348 -1.10604 D18 0.97066 0.00083 0.00077 0.01122 0.01198 0.98263 D19 1.07899 0.00005 -0.00059 -0.00884 -0.00944 1.06955 D20 -3.11395 -0.00031 -0.00057 -0.01168 -0.01226 -3.12621 D21 -1.01123 -0.00036 -0.00062 -0.01160 -0.01224 -1.02347 D22 -3.12819 0.00132 0.00010 0.01150 0.01160 -3.11659 D23 -1.03794 0.00096 0.00012 0.00866 0.00877 -1.02917 D24 1.06478 0.00091 0.00006 0.00874 0.00880 1.07357 D25 -0.98186 -0.00076 -0.00043 -0.00877 -0.00917 -0.99103 D26 1.10839 -0.00112 -0.00040 -0.01161 -0.01199 1.09639 D27 -3.07208 -0.00118 -0.00046 -0.01153 -0.01197 -3.08405 D28 -1.06715 0.00011 0.00042 -0.00619 -0.00578 -1.07294 D29 1.04408 -0.00024 0.00019 -0.00656 -0.00637 1.03770 D30 3.12962 -0.00007 0.00031 -0.00643 -0.00613 3.12349 D31 -3.12857 -0.00075 -0.00016 -0.01366 -0.01379 3.14082 D32 -1.01734 -0.00110 -0.00039 -0.01402 -0.01438 -1.03173 D33 1.06820 -0.00093 -0.00027 -0.01390 -0.01414 1.05406 D34 1.01076 0.00107 0.00061 0.00197 0.00255 1.01331 D35 3.12199 0.00072 0.00038 0.00160 0.00196 3.12395 D36 -1.07566 0.00089 0.00050 0.00173 0.00221 -1.07345 Item Value Threshold Converged? Maximum Force 0.037560 0.000450 NO RMS Force 0.005064 0.000300 NO Maximum Displacement 0.166505 0.001800 NO RMS Displacement 0.028453 0.001200 NO Predicted change in Energy=-1.533676D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.029356 -0.042242 -0.030329 2 6 0 0.838219 0.826067 0.880095 3 1 0 1.461653 0.151938 1.472023 4 6 0 -0.895944 -0.939250 0.824139 5 1 0 -1.505683 -0.315663 1.474982 6 1 0 -1.522749 -1.542580 0.167252 7 1 0 -0.251377 -1.584920 1.421407 8 6 0 -0.889118 0.836449 -0.906928 9 1 0 -0.241113 1.454040 -1.530086 10 1 0 -1.510183 0.198363 -1.536038 11 1 0 -1.505094 1.464825 -0.267440 12 6 0 0.896845 -0.871204 -0.876181 13 1 0 1.515566 -0.213348 -1.487999 14 1 0 1.523488 -1.487003 -0.229779 15 1 0 0.293426 -1.511344 -1.519931 16 1 0 1.446532 1.471946 0.246405 17 1 0 0.330102 2.354262 2.033512 18 8 0 -0.060924 1.555428 1.694082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.528241 0.000000 3 H 2.125530 1.092474 0.000000 4 C 1.511858 2.475237 2.677445 0.000000 5 H 2.126091 2.674195 3.003955 1.088228 0.000000 6 H 2.126094 3.419475 3.671577 1.090134 1.793259 7 H 2.129950 2.700573 2.440022 1.090452 1.785264 8 C 1.509872 2.485407 3.413808 2.479868 2.716802 9 H 2.129077 2.714457 3.688840 3.420382 3.709639 10 H 2.125535 3.427346 4.228758 2.691075 3.054584 11 H 2.122564 2.686255 3.681167 2.709647 2.491220 12 C 1.503493 2.443086 2.622954 2.471803 3.407159 13 H 2.130930 2.673398 2.982964 3.418815 4.232928 14 H 2.130361 2.655505 2.363490 2.695260 3.667987 15 H 2.116923 3.394174 3.617050 2.690085 3.692689 16 H 2.132508 1.090306 1.801330 3.410987 3.663403 17 H 3.183062 1.980892 2.538879 3.716583 3.287942 18 O 2.350987 1.415274 2.082627 2.770827 2.374093 6 7 8 9 10 6 H 0.000000 7 H 1.786361 0.000000 8 C 2.686099 3.419193 0.000000 9 H 3.674681 4.236354 1.090713 0.000000 10 H 2.435618 3.675755 1.090255 1.785301 0.000000 11 H 3.038710 3.704721 1.087764 1.786628 1.792566 12 C 2.719179 2.665842 2.471171 2.670075 2.715358 13 H 3.706491 3.669870 2.687419 2.422370 3.054009 14 H 3.072504 2.426139 3.417254 3.668017 3.708089 15 H 2.479124 2.992273 2.699317 3.013194 2.485229 16 H 4.232052 3.688896 2.681285 2.450384 3.679847 17 H 4.701209 4.028640 3.526534 3.719666 4.558095 18 O 3.750440 3.157912 2.822780 3.230790 3.791523 11 12 13 14 15 11 H 0.000000 12 C 3.405423 0.000000 13 H 3.664754 1.090831 0.000000 14 H 4.229305 1.090745 1.790357 0.000000 15 H 3.696079 1.090096 1.783098 1.782732 0.000000 16 H 2.996028 2.655693 2.419326 2.998008 3.653712 17 H 3.074642 4.380769 4.516524 4.615406 5.250830 18 O 2.437499 3.662255 3.967308 3.932936 4.456516 16 17 18 16 H 0.000000 17 H 2.284436 0.000000 18 O 2.091688 0.951971 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 7 0 -0.395449 0.009086 -0.007702 2 6 0 0.861412 -0.808729 0.287251 3 1 0 0.817979 -1.100696 1.339091 4 6 0 -0.402783 1.236593 0.874842 5 1 0 0.499431 1.812026 0.677032 6 1 0 -1.293533 1.821916 0.646031 7 1 0 -0.422633 0.919108 1.917864 8 6 0 -0.414333 0.410111 -1.463221 9 1 0 -0.434426 -0.491472 -2.076734 10 1 0 -1.309256 1.004671 -1.648331 11 1 0 0.483049 0.987689 -1.673792 12 6 0 -1.581050 -0.860577 0.306187 13 1 0 -1.564975 -1.741545 -0.336892 14 1 0 -1.544784 -1.157039 1.355244 15 1 0 -2.487956 -0.285530 0.118703 16 1 0 0.853450 -1.682018 -0.365490 17 1 0 2.753418 -0.430228 -0.161060 18 8 0 1.954862 0.051891 0.028986 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5495719 2.7179902 2.7143940 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 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. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 285.3394443567 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 150 RedAO= T NBF= 150 NBsUse= 150 1.00D-06 NBFU= 150 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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=66092252. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.392224190 A.U. after 11 cycles Convg = 0.2968D-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 7 0.006693656 0.003451398 0.003913168 2 6 -0.017455363 0.013417813 0.014334608 3 1 0.001592692 -0.002570454 -0.001261223 4 6 -0.001416778 -0.000211358 -0.000361231 5 1 0.000198272 0.000104343 -0.000462435 6 1 0.000259879 0.000236059 -0.000267371 7 1 0.000313532 0.000191852 -0.000210184 8 6 -0.000927140 -0.000214755 0.000020172 9 1 0.000281124 -0.000241582 0.000139180 10 1 0.000204005 -0.000215215 0.000344716 11 1 0.000038721 -0.000199123 0.000321533 12 6 -0.001207667 -0.002337686 -0.002334784 13 1 -0.000153825 0.000089445 0.000346103 14 1 -0.000189448 0.000330067 0.000046021 15 1 0.000374043 -0.000267690 -0.000328033 16 1 0.002187244 -0.000480129 -0.003060843 17 1 0.009154899 0.012546577 0.003445953 18 8 0.000052154 -0.023629562 -0.014625349 ------------------------------------------------------------------- Cartesian Forces: Max 0.023629562 RMS 0.005821331 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.018006678 RMS 0.002812104 Search for a local minimum. Step number 11 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 8 9 10 11 DE= -1.50D-03 DEPred=-1.53D-03 R= 9.77D-01 SS= 1.41D+00 RLast= 1.48D-01 DXNew= 1.9370D+00 4.4433D-01 Trust test= 9.77D-01 RLast= 1.48D-01 DXMaxT set to 1.15D+00 ITU= 1 1 1 1 0 -1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00244 0.00245 0.00246 0.00255 0.04564 Eigenvalues --- 0.04840 0.05047 0.05578 0.05752 0.05873 Eigenvalues --- 0.05874 0.05876 0.05885 0.05917 0.06243 Eigenvalues --- 0.07240 0.10733 0.14268 0.14610 0.15841 Eigenvalues --- 0.15991 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16004 0.16019 0.16127 0.18831 Eigenvalues --- 0.25481 0.31277 0.31412 0.32971 0.34423 Eigenvalues --- 0.34785 0.34788 0.34788 0.34788 0.34788 Eigenvalues --- 0.34789 0.34791 0.34852 0.35451 0.36906 Eigenvalues --- 0.38860 0.70380 1.67279 RFO step: Lambda=-8.80584921D-04 EMin= 2.44492037D-03 Quartic linear search produced a step of 0.01903. Iteration 1 RMS(Cart)= 0.02634539 RMS(Int)= 0.00104926 Iteration 2 RMS(Cart)= 0.00092410 RMS(Int)= 0.00001846 Iteration 3 RMS(Cart)= 0.00000680 RMS(Int)= 0.00001772 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001772 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88796 -0.00374 -0.00042 -0.02084 -0.02125 2.86670 R2 2.85700 -0.00045 0.00024 0.00332 0.00356 2.86056 R3 2.85324 -0.00076 0.00026 0.00273 0.00299 2.85624 R4 2.84119 0.00176 0.00017 0.00723 0.00740 2.84859 R5 2.06448 0.00181 0.00013 0.00428 0.00442 2.06889 R6 2.06038 0.00271 0.00004 0.00468 0.00471 2.06509 R7 2.67448 -0.01801 -0.00011 -0.00437 -0.00448 2.67000 R8 2.05645 -0.00031 -0.00001 -0.00083 -0.00084 2.05561 R9 2.06006 -0.00012 -0.00003 -0.00069 -0.00071 2.05934 R10 2.06066 -0.00004 0.00000 -0.00010 -0.00009 2.06056 R11 2.06115 -0.00005 0.00001 -0.00002 -0.00001 2.06114 R12 2.06028 -0.00019 -0.00002 -0.00077 -0.00079 2.05949 R13 2.05558 0.00005 -0.00001 0.00041 0.00040 2.05598 R14 2.06137 -0.00022 0.00000 -0.00029 -0.00029 2.06109 R15 2.06121 -0.00027 0.00000 -0.00048 -0.00048 2.06073 R16 2.05998 0.00014 -0.00003 -0.00042 -0.00045 2.05953 R17 1.79896 0.01552 0.00063 0.01748 0.01811 1.81708 A1 1.90267 0.00017 0.00022 0.00417 0.00439 1.90705 A2 1.91609 -0.00047 0.00024 -0.00095 -0.00070 1.91539 A3 1.87413 0.00129 -0.00002 0.01265 0.01264 1.88677 A4 1.92519 -0.00025 -0.00003 -0.00790 -0.00796 1.91723 A5 1.92191 -0.00055 -0.00018 -0.00431 -0.00457 1.91734 A6 1.92306 -0.00016 -0.00022 -0.00303 -0.00331 1.91976 A7 1.87145 -0.00260 0.00036 -0.00555 -0.00524 1.86621 A8 1.88291 -0.00242 0.00021 -0.00781 -0.00763 1.87528 A9 1.84915 -0.00056 0.00066 0.00527 0.00593 1.85509 A10 1.94127 0.00081 -0.00005 -0.00637 -0.00650 1.93477 A11 1.94865 0.00232 -0.00053 0.01042 0.00988 1.95853 A12 1.96433 0.00193 -0.00051 0.00342 0.00292 1.96725 A13 1.89568 -0.00017 0.00007 -0.00018 -0.00010 1.89557 A14 1.89376 -0.00050 0.00001 -0.00195 -0.00195 1.89181 A15 1.89870 -0.00050 0.00005 -0.00210 -0.00205 1.89664 A16 1.93410 0.00035 -0.00009 0.00143 0.00134 1.93544 A17 1.92081 0.00035 0.00002 0.00130 0.00131 1.92212 A18 1.92007 0.00042 -0.00005 0.00136 0.00131 1.92138 A19 1.89961 -0.00038 0.00002 -0.00116 -0.00114 1.89848 A20 1.89524 -0.00047 0.00004 -0.00115 -0.00110 1.89414 A21 1.89370 -0.00037 0.00011 -0.00150 -0.00139 1.89231 A22 1.91788 0.00041 -0.00008 0.00132 0.00124 1.91911 A23 1.92327 0.00043 -0.00002 0.00177 0.00174 1.92501 A24 1.93344 0.00033 -0.00007 0.00061 0.00053 1.93397 A25 1.90969 -0.00053 -0.00001 -0.00249 -0.00251 1.90719 A26 1.90900 -0.00046 -0.00003 -0.00217 -0.00220 1.90680 A27 1.89126 0.00101 -0.00008 0.00222 0.00214 1.89340 A28 1.92517 0.00021 0.00001 -0.00067 -0.00067 1.92450 A29 1.91442 -0.00011 0.00005 0.00143 0.00148 1.91590 A30 1.91395 -0.00012 0.00005 0.00171 0.00177 1.91572 A31 4.30412 0.00614 -0.00117 0.02845 0.02727 4.33139 A32 2.78679 -0.00047 0.00070 0.03884 0.03954 2.82633 D1 1.05967 0.00105 0.00031 -0.02760 -0.02730 1.03237 D2 -3.13103 -0.00075 0.00055 -0.04243 -0.04184 3.11031 D3 -1.02359 -0.00006 0.00042 -0.03964 -0.03920 -1.06279 D4 -3.11284 0.00056 0.00055 -0.03529 -0.03477 3.13558 D5 -1.02035 -0.00123 0.00079 -0.05012 -0.04932 -1.06967 D6 1.08709 -0.00054 0.00066 -0.04733 -0.04668 1.04041 D7 -1.02214 0.00088 0.00041 -0.03198 -0.03161 -1.05375 D8 1.07035 -0.00092 0.00065 -0.04681 -0.04615 1.02420 D9 -3.10540 -0.00023 0.00052 -0.04401 -0.04351 3.13428 D10 1.02148 -0.00065 0.00031 -0.00466 -0.00434 1.01714 D11 3.12531 -0.00062 0.00025 -0.00418 -0.00393 3.12139 D12 -1.06920 -0.00069 0.00022 -0.00489 -0.00467 -1.07387 D13 -1.08362 -0.00003 -0.00010 -0.00123 -0.00132 -1.08494 D14 1.02021 0.00000 -0.00016 -0.00075 -0.00090 1.01931 D15 3.10888 -0.00007 -0.00019 -0.00147 -0.00165 3.10724 D16 3.07332 0.00070 0.00032 0.01066 0.01096 3.08427 D17 -1.10604 0.00073 0.00026 0.01113 0.01137 -1.09466 D18 0.98263 0.00066 0.00023 0.01042 0.01063 0.99327 D19 1.06955 0.00052 -0.00018 0.00747 0.00728 1.07683 D20 -3.12621 0.00052 -0.00023 0.00771 0.00747 -3.11874 D21 -1.02347 0.00044 -0.00023 0.00689 0.00665 -1.01682 D22 -3.11659 0.00028 0.00022 0.00704 0.00726 -3.10933 D23 -1.02917 0.00028 0.00017 0.00729 0.00745 -1.02172 D24 1.07357 0.00019 0.00017 0.00647 0.00664 1.08021 D25 -0.99103 -0.00068 -0.00017 -0.00561 -0.00578 -0.99681 D26 1.09639 -0.00068 -0.00023 -0.00537 -0.00559 1.09080 D27 -3.08405 -0.00077 -0.00023 -0.00619 -0.00641 -3.09046 D28 -1.07294 0.00036 -0.00011 0.00689 0.00677 -1.06616 D29 1.03770 0.00001 -0.00012 0.00317 0.00305 1.04075 D30 3.12349 0.00020 -0.00012 0.00529 0.00517 3.12866 D31 3.14082 -0.00029 -0.00026 -0.00315 -0.00341 3.13741 D32 -1.03173 -0.00064 -0.00027 -0.00687 -0.00714 -1.03886 D33 1.05406 -0.00045 -0.00027 -0.00475 -0.00501 1.04905 D34 1.01331 0.00049 0.00005 0.01161 0.01165 1.02496 D35 3.12395 0.00014 0.00004 0.00788 0.00792 3.13187 D36 -1.07345 0.00033 0.00004 0.01001 0.01005 -1.06340 Item Value Threshold Converged? Maximum Force 0.018007 0.000450 NO RMS Force 0.002812 0.000300 NO Maximum Displacement 0.139652 0.001800 NO RMS Displacement 0.026724 0.001200 NO Predicted change in Energy=-4.505278D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.022748 -0.041821 -0.019852 2 6 0 0.830381 0.818584 0.892917 3 1 0 1.432241 0.136960 1.502641 4 6 0 -0.893422 -0.950983 0.820840 5 1 0 -1.507428 -0.335952 1.475061 6 1 0 -1.514242 -1.547068 0.152383 7 1 0 -0.249165 -1.601485 1.413086 8 6 0 -0.890066 0.839758 -0.888803 9 1 0 -0.245779 1.463249 -1.509926 10 1 0 -1.510265 0.202367 -1.518746 11 1 0 -1.506170 1.460725 -0.241883 12 6 0 0.898526 -0.867788 -0.880849 13 1 0 1.517968 -0.203956 -1.485167 14 1 0 1.524876 -1.491286 -0.242013 15 1 0 0.291583 -1.498394 -1.530269 16 1 0 1.468069 1.438062 0.257453 17 1 0 0.337966 2.403928 1.959611 18 8 0 -0.068038 1.580865 1.672700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.516995 0.000000 3 H 2.113513 1.094810 0.000000 4 C 1.513741 2.471449 2.656535 0.000000 5 H 2.127335 2.671554 2.977593 1.087784 0.000000 6 H 2.126026 3.412031 3.652521 1.089756 1.793411 7 H 2.130054 2.700506 2.420194 1.090402 1.785677 8 C 1.511455 2.476875 3.406763 2.475811 2.711325 9 H 2.129625 2.710603 3.694639 3.417664 3.706620 10 H 2.125798 3.416792 4.217985 2.680368 3.041821 11 H 2.123083 2.675741 3.664693 2.705767 2.485145 12 C 1.507410 2.448416 2.641097 2.472598 3.409073 13 H 2.132427 2.678366 3.008416 3.419140 4.234784 14 H 2.132005 2.665687 2.388217 2.696247 3.671241 15 H 2.121738 3.395662 3.629604 2.689165 3.690491 16 H 2.118841 1.092801 1.801289 3.406109 3.671959 17 H 3.167030 1.973227 2.558399 3.750806 3.338745 18 O 2.345184 1.412902 2.089167 2.795921 2.405222 6 7 8 9 10 6 H 0.000000 7 H 1.786828 0.000000 8 C 2.677798 3.416009 0.000000 9 H 3.665280 4.235164 1.090707 0.000000 10 H 2.419341 3.666047 1.089836 1.785729 0.000000 11 H 3.033534 3.700827 1.087976 1.787883 1.792725 12 C 2.711169 2.667891 2.472820 2.671874 2.711903 13 H 3.698624 3.670929 2.691397 2.427137 3.055556 14 H 3.065110 2.428727 3.418193 3.670437 3.702781 15 H 2.468743 2.994391 2.697170 3.010067 2.477776 16 H 4.220927 3.677395 2.689363 2.462020 3.681345 17 H 4.723041 4.084942 3.473925 3.641885 4.512405 18 O 3.766541 3.198055 2.790388 3.189754 3.763722 11 12 13 14 15 11 H 0.000000 12 C 3.407759 0.000000 13 H 3.669105 1.090680 0.000000 14 H 4.231030 1.090493 1.789609 0.000000 15 H 3.694353 1.089858 1.783712 1.783442 0.000000 16 H 3.015949 2.633830 2.394877 2.972167 3.633572 17 H 3.022755 4.368818 4.478835 4.629103 5.235412 18 O 2.397557 3.667528 3.958929 3.954947 4.457597 16 17 18 16 H 0.000000 17 H 2.259949 0.000000 18 O 2.093547 0.961557 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 7 0 -0.389602 0.002577 -0.007099 2 6 0 0.858218 -0.705077 0.486299 3 1 0 0.798907 -0.730945 1.579196 4 6 0 -0.438070 1.397051 0.579845 5 1 0 0.463423 1.929438 0.284638 6 1 0 -1.327752 1.899102 0.200398 7 1 0 -0.487856 1.316985 1.666163 8 6 0 -0.368840 0.081451 -1.516353 9 1 0 -0.367296 -0.931488 -1.920820 10 1 0 -1.260772 0.612912 -1.847635 11 1 0 0.531748 0.610655 -1.820615 12 6 0 -1.588549 -0.787808 0.451270 13 1 0 -1.546349 -1.788638 0.019829 14 1 0 -1.586242 -0.845515 1.540232 15 1 0 -2.489455 -0.277404 0.111204 16 1 0 0.846864 -1.716253 0.072042 17 1 0 2.738530 -0.488078 -0.071345 18 8 0 1.954613 0.059686 0.028755 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5629916 2.7203465 2.7165590 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 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. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 285.4950018174 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 150 RedAO= T NBF= 150 NBsUse= 150 1.00D-06 NBFU= 150 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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=66092252. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.392787801 A.U. after 13 cycles Convg = 0.2585D-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 7 0.001314771 -0.000548362 -0.000912011 2 6 -0.011597749 0.013183014 0.012091932 3 1 0.000725441 -0.000870255 -0.000748657 4 6 -0.000069695 0.000197215 -0.000494206 5 1 -0.000149706 0.000327340 -0.000085258 6 1 -0.000059948 0.000073941 -0.000055259 7 1 0.000188034 0.000066157 -0.000085634 8 6 -0.000593333 -0.000321679 0.000012893 9 1 0.000187207 -0.000085464 0.000119475 10 1 0.000200270 -0.000251447 0.000054968 11 1 0.000209308 -0.000295545 -0.000148149 12 6 -0.001052850 -0.000580130 -0.000453324 13 1 -0.000172002 0.000089993 0.000210638 14 1 -0.000027524 0.000172051 0.000121235 15 1 0.000094824 -0.000160296 -0.000089334 16 1 0.001406376 -0.000649744 -0.001303872 17 1 0.003589520 0.004349921 0.000532955 18 8 0.005807055 -0.014696710 -0.008768393 ------------------------------------------------------------------- Cartesian Forces: Max 0.014696710 RMS 0.003908884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.016103388 RMS 0.001923935 Search for a local minimum. Step number 12 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 8 9 10 11 12 DE= -5.64D-04 DEPred=-4.51D-04 R= 1.25D+00 SS= 1.41D+00 RLast= 1.41D-01 DXNew= 1.9370D+00 4.2420D-01 Trust test= 1.25D+00 RLast= 1.41D-01 DXMaxT set to 1.15D+00 ITU= 1 1 1 1 1 0 -1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00244 0.00245 0.00246 0.00316 0.04028 Eigenvalues --- 0.04808 0.04973 0.05380 0.05776 0.05865 Eigenvalues --- 0.05883 0.05891 0.05904 0.05918 0.06484 Eigenvalues --- 0.06704 0.10670 0.14394 0.14661 0.15840 Eigenvalues --- 0.15988 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16014 0.16026 0.16118 0.18763 Eigenvalues --- 0.27394 0.31396 0.31530 0.32667 0.34648 Eigenvalues --- 0.34783 0.34788 0.34788 0.34788 0.34788 Eigenvalues --- 0.34789 0.34808 0.34950 0.35457 0.37281 Eigenvalues --- 0.38927 0.74251 1.09957 RFO step: Lambda=-6.93190244D-04 EMin= 2.44382229D-03 Quartic linear search produced a step of 0.32241. Iteration 1 RMS(Cart)= 0.03405913 RMS(Int)= 0.00079483 Iteration 2 RMS(Cart)= 0.00108281 RMS(Int)= 0.00003749 Iteration 3 RMS(Cart)= 0.00000110 RMS(Int)= 0.00003747 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003747 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86670 0.00173 -0.00685 -0.00560 -0.01245 2.85425 R2 2.86056 -0.00069 0.00115 0.00081 0.00196 2.86252 R3 2.85624 -0.00058 0.00096 0.00140 0.00236 2.85860 R4 2.84859 -0.00033 0.00239 0.00216 0.00454 2.85314 R5 2.06889 0.00053 0.00142 0.00226 0.00369 2.07258 R6 2.06509 0.00121 0.00152 0.00369 0.00521 2.07030 R7 2.67000 -0.01610 -0.00145 -0.01992 -0.02137 2.64863 R8 2.05561 0.00022 -0.00027 0.00048 0.00021 2.05582 R9 2.05934 0.00003 -0.00023 -0.00031 -0.00054 2.05880 R10 2.06056 0.00002 -0.00003 0.00006 0.00003 2.06059 R11 2.06114 0.00000 0.00000 0.00004 0.00004 2.06118 R12 2.05949 0.00000 -0.00025 -0.00040 -0.00065 2.05884 R13 2.05598 -0.00037 0.00013 -0.00105 -0.00092 2.05505 R14 2.06109 -0.00016 -0.00009 -0.00044 -0.00053 2.06055 R15 2.06073 -0.00004 -0.00015 -0.00011 -0.00027 2.06047 R16 2.05953 0.00010 -0.00014 -0.00038 -0.00052 2.05901 R17 1.81708 0.00540 0.00584 0.01044 0.01628 1.83336 A1 1.90705 -0.00029 0.00141 -0.00031 0.00113 1.90819 A2 1.91539 0.00039 -0.00022 0.00611 0.00590 1.92129 A3 1.88677 0.00041 0.00408 0.00763 0.01172 1.89849 A4 1.91723 -0.00016 -0.00257 -0.00609 -0.00870 1.90853 A5 1.91734 0.00004 -0.00147 -0.00315 -0.00471 1.91263 A6 1.91976 -0.00037 -0.00107 -0.00393 -0.00511 1.91464 A7 1.86621 -0.00132 -0.00169 -0.00955 -0.01132 1.85489 A8 1.87528 -0.00098 -0.00246 -0.00452 -0.00708 1.86820 A9 1.85509 0.00044 0.00191 0.00935 0.01127 1.86635 A10 1.93477 0.00003 -0.00210 -0.01221 -0.01452 1.92025 A11 1.95853 0.00037 0.00319 0.00153 0.00475 1.96328 A12 1.96725 0.00126 0.00094 0.01473 0.01565 1.98290 A13 1.89557 -0.00023 -0.00003 -0.00212 -0.00216 1.89342 A14 1.89181 0.00000 -0.00063 0.00037 -0.00026 1.89155 A15 1.89664 -0.00025 -0.00066 -0.00177 -0.00244 1.89421 A16 1.93544 0.00007 0.00043 0.00030 0.00073 1.93617 A17 1.92212 0.00023 0.00042 0.00136 0.00178 1.92390 A18 1.92138 0.00016 0.00042 0.00175 0.00217 1.92355 A19 1.89848 -0.00029 -0.00037 -0.00218 -0.00255 1.89592 A20 1.89414 -0.00040 -0.00036 -0.00226 -0.00262 1.89152 A21 1.89231 0.00000 -0.00045 -0.00007 -0.00052 1.89180 A22 1.91911 0.00026 0.00040 0.00111 0.00151 1.92062 A23 1.92501 0.00018 0.00056 0.00131 0.00187 1.92688 A24 1.93397 0.00022 0.00017 0.00192 0.00209 1.93606 A25 1.90719 -0.00037 -0.00081 -0.00302 -0.00384 1.90335 A26 1.90680 -0.00027 -0.00071 -0.00218 -0.00290 1.90390 A27 1.89340 0.00039 0.00069 0.00096 0.00165 1.89505 A28 1.92450 0.00018 -0.00022 -0.00012 -0.00036 1.92414 A29 1.91590 0.00005 0.00048 0.00222 0.00270 1.91860 A30 1.91572 0.00001 0.00057 0.00213 0.00270 1.91841 A31 4.33139 0.00309 0.00879 0.01105 0.01984 4.35123 A32 2.82633 -0.00013 0.01275 0.03909 0.05184 2.87817 D1 1.03237 0.00067 -0.00880 0.08645 0.07759 1.10996 D2 3.11031 -0.00051 -0.01349 0.06473 0.05131 -3.12156 D3 -1.06279 0.00068 -0.01264 0.08470 0.07209 -0.99071 D4 3.13558 0.00052 -0.01121 0.08254 0.07124 -3.07637 D5 -1.06967 -0.00065 -0.01590 0.06083 0.04496 -1.02470 D6 1.04041 0.00054 -0.01505 0.08080 0.06574 1.10615 D7 -1.05375 0.00055 -0.01019 0.08594 0.07569 -0.97806 D8 1.02420 -0.00063 -0.01488 0.06423 0.04941 1.07361 D9 3.13428 0.00056 -0.01403 0.08419 0.07019 -3.07872 D10 1.01714 -0.00005 -0.00140 -0.00720 -0.00859 1.00855 D11 3.12139 -0.00009 -0.00127 -0.00786 -0.00912 3.11227 D12 -1.07387 -0.00004 -0.00151 -0.00657 -0.00807 -1.08193 D13 -1.08494 -0.00024 -0.00043 -0.01075 -0.01117 -1.09611 D14 1.01931 -0.00028 -0.00029 -0.01142 -0.01170 1.00760 D15 3.10724 -0.00024 -0.00053 -0.01012 -0.01065 3.09659 D16 3.08427 0.00030 0.00353 0.00004 0.00356 3.08783 D17 -1.09466 0.00025 0.00367 -0.00063 0.00302 -1.09164 D18 0.99327 0.00030 0.00343 0.00067 0.00408 0.99735 D19 1.07683 0.00025 0.00235 -0.01106 -0.00871 1.06812 D20 -3.11874 0.00016 0.00241 -0.01229 -0.00989 -3.12863 D21 -1.01682 0.00020 0.00215 -0.01133 -0.00919 -1.02601 D22 -3.10933 0.00003 0.00234 -0.01141 -0.00909 -3.11842 D23 -1.02172 -0.00005 0.00240 -0.01265 -0.01026 -1.03198 D24 1.08021 -0.00002 0.00214 -0.01169 -0.00957 1.07064 D25 -0.99681 -0.00027 -0.00186 -0.02175 -0.02360 -1.02041 D26 1.09080 -0.00035 -0.00180 -0.02299 -0.02477 1.06603 D27 -3.09046 -0.00031 -0.00207 -0.02203 -0.02407 -3.11453 D28 -1.06616 -0.00014 0.00218 -0.01198 -0.00980 -1.07596 D29 1.04075 -0.00031 0.00098 -0.01533 -0.01434 1.02641 D30 3.12866 -0.00022 0.00167 -0.01346 -0.01179 3.11687 D31 3.13741 -0.00005 -0.00110 -0.01434 -0.01543 3.12198 D32 -1.03886 -0.00022 -0.00230 -0.01769 -0.01997 -1.05884 D33 1.04905 -0.00013 -0.00162 -0.01582 -0.01743 1.03162 D34 1.02496 0.00036 0.00376 -0.00224 0.00150 1.02646 D35 3.13187 0.00019 0.00255 -0.00559 -0.00304 3.12883 D36 -1.06340 0.00028 0.00324 -0.00372 -0.00049 -1.06390 Item Value Threshold Converged? Maximum Force 0.016103 0.000450 NO RMS Force 0.001924 0.000300 NO Maximum Displacement 0.138624 0.001800 NO RMS Displacement 0.034143 0.001200 NO Predicted change in Energy=-3.843588D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.018596 -0.031964 -0.020530 2 6 0 0.822804 0.834470 0.886475 3 1 0 1.472363 0.151941 1.447822 4 6 0 -0.899147 -0.932233 0.821313 5 1 0 -1.512192 -0.308204 1.468054 6 1 0 -1.519887 -1.528007 0.152972 7 1 0 -0.259349 -1.581397 1.419854 8 6 0 -0.887668 0.833463 -0.905983 9 1 0 -0.241957 1.459326 -1.523266 10 1 0 -1.490752 0.182005 -1.537558 11 1 0 -1.518276 1.450473 -0.270169 12 6 0 0.897713 -0.875075 -0.874393 13 1 0 1.513166 -0.219264 -1.490913 14 1 0 1.528008 -1.484753 -0.226406 15 1 0 0.287587 -1.516818 -1.509296 16 1 0 1.427111 1.482127 0.241808 17 1 0 0.355306 2.353171 2.032968 18 8 0 -0.061946 1.536505 1.716435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.510404 0.000000 3 H 2.100675 1.096761 0.000000 4 C 1.514778 2.467914 2.681791 0.000000 5 H 2.126738 2.663859 3.019885 1.087892 0.000000 6 H 2.126528 3.406982 3.667754 1.089470 1.793716 7 H 2.129180 2.700364 2.450320 1.090415 1.786885 8 C 1.512706 2.477625 3.402149 2.470095 2.707302 9 H 2.128862 2.707584 3.670901 3.412991 3.699412 10 H 2.124712 3.413823 4.206358 2.675032 3.045400 11 H 2.123436 2.682898 3.685322 2.692943 2.472732 12 C 1.509815 2.455365 2.603396 2.471314 3.408231 13 H 2.131526 2.690526 2.962368 3.416719 4.232751 14 H 2.131892 2.667323 2.341987 2.700754 3.674000 15 H 2.124844 3.399225 3.596248 2.679890 3.683009 16 H 2.109825 1.095556 1.796084 3.402417 3.653555 17 H 3.169468 1.959452 2.536854 3.719629 3.299939 18 O 2.340731 1.401595 2.084053 2.756233 2.359631 6 7 8 9 10 6 H 0.000000 7 H 1.787958 0.000000 8 C 2.664138 3.411137 0.000000 9 H 3.656096 4.231815 1.090727 0.000000 10 H 2.404763 3.656805 1.089492 1.786405 0.000000 11 H 3.008388 3.692332 1.087487 1.788664 1.793332 12 C 2.706767 2.664818 2.471373 2.677557 2.694804 13 H 3.689794 3.670120 2.685960 2.428820 3.030960 14 H 3.071720 2.431904 3.416349 3.671815 3.689189 15 H 2.455650 2.980474 2.696114 3.022920 2.459530 16 H 4.213502 3.690139 2.663906 2.429360 3.656554 17 H 4.702582 4.029211 3.534393 3.715169 4.568429 18 O 3.736475 3.138191 2.837810 3.245616 3.803239 11 12 13 14 15 11 H 0.000000 12 C 3.407384 0.000000 13 H 3.669861 1.090398 0.000000 14 H 4.230522 1.090352 1.789039 0.000000 15 H 3.688006 1.089582 1.784946 1.784791 0.000000 16 H 2.989720 2.661310 2.429909 3.005292 3.654936 17 H 3.103162 4.378188 4.513956 4.605395 5.246812 18 O 2.464730 3.667296 3.981305 3.928179 4.455367 16 17 18 16 H 0.000000 17 H 2.261800 0.000000 18 O 2.096372 0.970173 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 7 0 -0.384442 -0.000825 -0.004630 2 6 0 0.867768 -0.822618 0.190169 3 1 0 0.804712 -1.244161 1.200718 4 6 0 -0.389593 1.147178 0.983608 5 1 0 0.510614 1.738437 0.830150 6 1 0 -1.282971 1.746020 0.809801 7 1 0 -0.402676 0.735312 1.993163 8 6 0 -0.430523 0.549795 -1.412812 9 1 0 -0.450295 -0.286059 -2.113270 10 1 0 -1.335515 1.147116 -1.518596 11 1 0 0.456967 1.157574 -1.572790 12 6 0 -1.586434 -0.881965 0.236921 13 1 0 -1.584991 -1.693518 -0.491329 14 1 0 -1.536438 -1.283494 1.249414 15 1 0 -2.487149 -0.280032 0.120391 16 1 0 0.843190 -1.626468 -0.553784 17 1 0 2.745546 -0.447848 -0.225704 18 8 0 1.955350 0.048570 0.039616 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5779839 2.7203731 2.7144918 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 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. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 285.6817082454 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 150 RedAO= T NBF= 150 NBsUse= 150 1.00D-06 NBFU= 150 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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=66092252. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.393094524 A.U. after 13 cycles Convg = 0.8884D-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 7 -0.004027325 -0.003607713 -0.003743183 2 6 -0.002118845 0.006665013 0.008895884 3 1 0.000344441 -0.000007266 -0.000159163 4 6 0.000421574 0.000225580 0.000074457 5 1 -0.000003175 -0.000227275 -0.000105653 6 1 0.000099390 -0.000075025 -0.000131990 7 1 -0.000115125 -0.000038029 0.000148336 8 6 0.000981411 -0.000221798 0.000632678 9 1 -0.000171051 0.000003094 -0.000032986 10 1 -0.000244834 0.000147055 -0.000031227 11 1 -0.000161731 0.000194135 0.000155520 12 6 -0.000327651 0.001424611 0.001150958 13 1 0.000176350 -0.000013823 -0.000162245 14 1 -0.000047470 -0.000114453 -0.000065259 15 1 -0.000102930 0.000034901 -0.000061462 16 1 0.000087839 -0.000057556 0.000023688 17 1 -0.001475528 -0.002285618 -0.001299438 18 8 0.006684659 -0.002045832 -0.005288916 ------------------------------------------------------------------- Cartesian Forces: Max 0.008895884 RMS 0.002206546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.009310477 RMS 0.001224987 Search for a local minimum. Step number 13 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 10 11 12 13 DE= -3.07D-04 DEPred=-3.84D-04 R= 7.98D-01 SS= 1.41D+00 RLast= 2.19D-01 DXNew= 1.9370D+00 6.5641D-01 Trust test= 7.98D-01 RLast= 2.19D-01 DXMaxT set to 1.15D+00 ITU= 1 1 1 1 1 1 0 -1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00245 0.00245 0.00246 0.00455 0.03895 Eigenvalues --- 0.04757 0.04892 0.05376 0.05809 0.05864 Eigenvalues --- 0.05902 0.05904 0.05923 0.05936 0.06101 Eigenvalues --- 0.06770 0.10558 0.14583 0.14588 0.15788 Eigenvalues --- 0.15987 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.16013 0.16102 0.16184 0.17932 Eigenvalues --- 0.28823 0.31437 0.31464 0.32574 0.34637 Eigenvalues --- 0.34777 0.34788 0.34788 0.34788 0.34788 Eigenvalues --- 0.34791 0.34886 0.34983 0.35004 0.37465 Eigenvalues --- 0.37606 0.72503 0.87300 RFO step: Lambda=-3.56200238D-04 EMin= 2.44557454D-03 Quartic linear search produced a step of -0.16207. Iteration 1 RMS(Cart)= 0.02715794 RMS(Int)= 0.00054168 Iteration 2 RMS(Cart)= 0.00068858 RMS(Int)= 0.00000383 Iteration 3 RMS(Cart)= 0.00000105 RMS(Int)= 0.00000368 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000368 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85425 0.00450 0.00202 0.00607 0.00809 2.86234 R2 2.86252 -0.00012 -0.00032 0.00053 0.00021 2.86273 R3 2.85860 -0.00059 -0.00038 -0.00011 -0.00050 2.85810 R4 2.85314 -0.00141 -0.00074 -0.00122 -0.00196 2.85118 R5 2.07258 0.00013 -0.00060 0.00169 0.00109 2.07367 R6 2.07030 0.00000 -0.00084 0.00215 0.00131 2.07161 R7 2.64863 -0.00931 0.00346 -0.02361 -0.02015 2.62848 R8 2.05582 -0.00024 -0.00003 -0.00056 -0.00059 2.05523 R9 2.05880 0.00007 0.00009 -0.00013 -0.00004 2.05876 R10 2.06059 0.00003 0.00000 0.00009 0.00009 2.06067 R11 2.06118 -0.00008 -0.00001 -0.00014 -0.00014 2.06103 R12 2.05884 0.00006 0.00011 -0.00017 -0.00006 2.05878 R13 2.05505 0.00029 0.00015 -0.00008 0.00007 2.05512 R14 2.06055 0.00018 0.00009 0.00014 0.00023 2.06078 R15 2.06047 0.00000 0.00004 -0.00010 -0.00006 2.06041 R16 2.05901 0.00007 0.00008 -0.00014 -0.00006 2.05895 R17 1.83336 -0.00298 -0.00264 0.00226 -0.00038 1.83299 A1 1.90819 0.00036 -0.00018 0.00337 0.00319 1.91137 A2 1.92129 -0.00043 -0.00096 0.00031 -0.00065 1.92064 A3 1.89849 -0.00024 -0.00190 0.00189 -0.00001 1.89848 A4 1.90853 0.00011 0.00141 -0.00206 -0.00064 1.90789 A5 1.91263 -0.00014 0.00076 -0.00196 -0.00119 1.91144 A6 1.91464 0.00034 0.00083 -0.00153 -0.00069 1.91396 A7 1.85489 0.00056 0.00183 -0.00228 -0.00045 1.85444 A8 1.86820 0.00009 0.00115 -0.00619 -0.00504 1.86316 A9 1.86635 -0.00189 -0.00183 0.00368 0.00185 1.86820 A10 1.92025 -0.00015 0.00235 -0.00928 -0.00691 1.91334 A11 1.96328 0.00113 -0.00077 0.00970 0.00892 1.97220 A12 1.98290 0.00017 -0.00254 0.00358 0.00105 1.98395 A13 1.89342 0.00034 0.00035 0.00060 0.00095 1.89437 A14 1.89155 -0.00026 0.00004 -0.00124 -0.00119 1.89036 A15 1.89421 0.00022 0.00039 0.00003 0.00043 1.89464 A16 1.93617 0.00000 -0.00012 0.00037 0.00025 1.93642 A17 1.92390 -0.00025 -0.00029 -0.00002 -0.00031 1.92359 A18 1.92355 -0.00004 -0.00035 0.00024 -0.00011 1.92343 A19 1.89592 0.00018 0.00041 -0.00013 0.00028 1.89621 A20 1.89152 0.00033 0.00042 0.00050 0.00093 1.89245 A21 1.89180 -0.00008 0.00008 -0.00059 -0.00051 1.89128 A22 1.92062 -0.00016 -0.00024 0.00022 -0.00003 1.92059 A23 1.92688 -0.00009 -0.00030 0.00012 -0.00019 1.92670 A24 1.93606 -0.00017 -0.00034 -0.00011 -0.00045 1.93561 A25 1.90335 0.00025 0.00062 -0.00049 0.00014 1.90349 A26 1.90390 0.00010 0.00047 -0.00085 -0.00038 1.90352 A27 1.89505 -0.00018 -0.00027 -0.00025 -0.00052 1.89453 A28 1.92414 -0.00009 0.00006 -0.00016 -0.00010 1.92404 A29 1.91860 -0.00006 -0.00044 0.00084 0.00040 1.91900 A30 1.91841 -0.00001 -0.00044 0.00088 0.00044 1.91886 A31 4.35123 0.00014 -0.00322 -0.00517 -0.00839 4.34285 A32 2.87817 0.00023 -0.00840 0.02372 0.01532 2.89348 D1 1.10996 -0.00020 -0.01257 -0.02932 -0.04189 1.06807 D2 -3.12156 -0.00004 -0.00832 -0.04420 -0.05252 3.10911 D3 -0.99071 -0.00083 -0.01168 -0.04134 -0.05303 -1.04374 D4 -3.07637 -0.00011 -0.01155 -0.02955 -0.04109 -3.11746 D5 -1.02470 0.00005 -0.00729 -0.04443 -0.05171 -1.07641 D6 1.10615 -0.00074 -0.01065 -0.04157 -0.05223 1.05392 D7 -0.97806 -0.00010 -0.01227 -0.03006 -0.04233 -1.02038 D8 1.07361 0.00006 -0.00801 -0.04494 -0.05295 1.02066 D9 -3.07872 -0.00073 -0.01138 -0.04208 -0.05346 -3.13219 D10 1.00855 -0.00001 0.00139 0.00419 0.00558 1.01413 D11 3.11227 0.00004 0.00148 0.00425 0.00573 3.11800 D12 -1.08193 -0.00003 0.00131 0.00385 0.00515 -1.07678 D13 -1.09611 0.00023 0.00181 0.00300 0.00481 -1.09130 D14 1.00760 0.00028 0.00190 0.00306 0.00496 1.01257 D15 3.09659 0.00021 0.00173 0.00266 0.00438 3.10097 D16 3.08783 -0.00017 -0.00058 0.00735 0.00678 3.09461 D17 -1.09164 -0.00012 -0.00049 0.00742 0.00693 -1.08471 D18 0.99735 -0.00019 -0.00066 0.00701 0.00635 1.00370 D19 1.06812 -0.00020 0.00141 0.00184 0.00325 1.07137 D20 -3.12863 -0.00010 0.00160 0.00231 0.00391 -3.12472 D21 -1.02601 -0.00016 0.00149 0.00212 0.00361 -1.02240 D22 -3.11842 0.00004 0.00147 0.00489 0.00637 -3.11205 D23 -1.03198 0.00014 0.00166 0.00536 0.00703 -1.02495 D24 1.07064 0.00009 0.00155 0.00518 0.00673 1.07737 D25 -1.02041 0.00014 0.00382 0.00027 0.00409 -1.01632 D26 1.06603 0.00025 0.00401 0.00074 0.00475 1.07078 D27 -3.11453 0.00019 0.00390 0.00055 0.00445 -3.11008 D28 -1.07596 0.00022 0.00159 0.00689 0.00848 -1.06748 D29 1.02641 0.00032 0.00232 0.00589 0.00821 1.03462 D30 3.11687 0.00026 0.00191 0.00631 0.00822 3.12508 D31 3.12198 0.00001 0.00250 0.00281 0.00531 3.12729 D32 -1.05884 0.00012 0.00324 0.00181 0.00504 -1.05379 D33 1.03162 0.00005 0.00282 0.00223 0.00505 1.03667 D34 1.02646 -0.00024 -0.00024 0.00751 0.00727 1.03373 D35 3.12883 -0.00014 0.00049 0.00650 0.00700 3.13583 D36 -1.06390 -0.00021 0.00008 0.00692 0.00701 -1.05689 Item Value Threshold Converged? Maximum Force 0.009310 0.000450 NO RMS Force 0.001225 0.000300 NO Maximum Displacement 0.119940 0.001800 NO RMS Displacement 0.027097 0.001200 NO Predicted change in Energy=-1.971261D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.019760 -0.035328 -0.014737 2 6 0 0.823182 0.828758 0.900177 3 1 0 1.445185 0.140133 1.485886 4 6 0 -0.897636 -0.947203 0.817554 5 1 0 -1.517057 -0.332731 1.466840 6 1 0 -1.511651 -1.541483 0.141746 7 1 0 -0.256217 -1.597218 1.413513 8 6 0 -0.892054 0.835240 -0.891491 9 1 0 -0.249000 1.465307 -1.507137 10 1 0 -1.498031 0.188409 -1.524992 11 1 0 -1.520159 1.448044 -0.249106 12 6 0 0.896796 -0.867492 -0.877200 13 1 0 1.514760 -0.204287 -1.483425 14 1 0 1.524690 -1.486419 -0.235736 15 1 0 0.286858 -1.499655 -1.521769 16 1 0 1.461630 1.443202 0.254731 17 1 0 0.357642 2.399467 1.969498 18 8 0 -0.054890 1.569024 1.684837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.514683 0.000000 3 H 2.104453 1.097337 0.000000 4 C 1.514890 2.474284 2.667917 0.000000 5 H 2.127303 2.673366 2.999808 1.087581 0.000000 6 H 2.125730 3.412434 3.657516 1.089449 1.793596 7 H 2.129627 2.704436 2.432775 1.090461 1.786474 8 C 1.512443 2.480353 3.405552 2.469407 2.704906 9 H 2.128783 2.711076 3.685722 3.412495 3.699386 10 H 2.125139 3.417531 4.210729 2.671631 3.036941 11 H 2.122856 2.682464 3.676153 2.694904 2.472982 12 C 1.508779 2.457998 2.626826 2.469521 3.406932 13 H 2.130808 2.688311 2.990029 3.415564 4.232313 14 H 2.130688 2.672537 2.369805 2.695893 3.671783 15 H 2.123538 3.402201 3.616160 2.679676 3.680708 16 H 2.110256 1.096247 1.792764 3.405428 3.673653 17 H 3.163518 1.956349 2.553668 3.755383 3.351428 18 O 2.337463 1.390934 2.081235 2.791738 2.408761 6 7 8 9 10 6 H 0.000000 7 H 1.787908 0.000000 8 C 2.664638 3.410892 0.000000 9 H 3.654298 4.231939 1.090652 0.000000 10 H 2.402234 3.655869 1.089459 1.786299 0.000000 11 H 3.014981 3.692624 1.087522 1.788514 1.793057 12 C 2.700580 2.666328 2.469714 2.674252 2.696249 13 H 3.686249 3.669995 2.687704 2.428777 3.038560 14 H 3.060211 2.429800 3.414786 3.670848 3.688370 15 H 2.450238 2.986693 2.690505 3.013031 2.456705 16 H 4.214441 3.679392 2.687614 2.455794 3.674440 17 H 4.729273 4.081596 3.491963 3.650707 4.532522 18 O 3.765440 3.184217 2.806555 3.199552 3.780444 11 12 13 14 15 11 H 0.000000 12 C 3.405566 0.000000 13 H 3.669396 1.090517 0.000000 14 H 4.228753 1.090320 1.789047 0.000000 15 H 3.684279 1.089552 1.785270 1.785016 0.000000 16 H 3.024060 2.634315 2.395460 2.971063 3.632691 17 H 3.058357 4.366623 4.476732 4.617918 5.234224 18 O 2.429359 3.661469 3.955542 3.939468 4.451506 16 17 18 16 H 0.000000 17 H 2.252478 0.000000 18 O 2.088269 0.969974 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 7 0 -0.383470 -0.001458 -0.004378 2 6 0 0.877168 -0.798911 0.258536 3 1 0 0.808722 -1.148190 1.296547 4 6 0 -0.439177 1.182607 0.938901 5 1 0 0.452575 1.786761 0.788541 6 1 0 -1.339312 1.754842 0.717081 7 1 0 -0.473067 0.809209 1.962879 8 6 0 -0.393835 0.495897 -1.432669 9 1 0 -0.383992 -0.365286 -2.101840 10 1 0 -1.301009 1.078904 -1.587777 11 1 0 0.491821 1.107361 -1.588961 12 6 0 -1.578961 -0.891004 0.232104 13 1 0 -1.539147 -1.732633 -0.460214 14 1 0 -1.558708 -1.248466 1.261962 15 1 0 -2.483651 -0.309207 0.058402 16 1 0 0.854851 -1.658506 -0.421432 17 1 0 2.741551 -0.445135 -0.217094 18 8 0 1.952810 0.056127 0.042665 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5750412 2.7231699 2.7157051 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 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. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 285.7821661878 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 150 RedAO= T NBF= 150 NBsUse= 150 1.00D-06 NBFU= 150 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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=66092252. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.393299100 A.U. after 10 cycles Convg = 0.6635D-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 7 -0.003614088 -0.003396639 -0.003610258 2 6 0.001293043 0.004507515 0.003687328 3 1 -0.000273097 -0.000250605 0.000024951 4 6 0.001131446 0.000704444 0.000009523 5 1 -0.000258468 0.000205581 0.000102291 6 1 -0.000161730 -0.000090727 0.000090006 7 1 -0.000126257 -0.000051990 0.000058793 8 6 0.000889514 0.000036796 0.000715979 9 1 -0.000123953 0.000111374 -0.000041409 10 1 -0.000102071 -0.000035048 -0.000047926 11 1 -0.000111219 0.000132293 -0.000085040 12 6 -0.000105488 0.001262156 0.001197007 13 1 0.000051679 -0.000144843 -0.000177562 14 1 0.000109414 -0.000182352 -0.000078819 15 1 0.000041766 -0.000126876 -0.000035810 16 1 -0.000087068 -0.000071571 0.000021723 17 1 -0.001286096 -0.002552013 -0.001394382 18 8 0.002732674 -0.000057493 -0.000436394 ------------------------------------------------------------------- Cartesian Forces: Max 0.004507515 RMS 0.001344753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003301664 RMS 0.000677127 Search for a local minimum. Step number 14 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 DE= -2.05D-04 DEPred=-1.97D-04 R= 1.04D+00 SS= 1.41D+00 RLast= 1.54D-01 DXNew= 1.9370D+00 4.6271D-01 Trust test= 1.04D+00 RLast= 1.54D-01 DXMaxT set to 1.15D+00 ITU= 1 1 1 1 1 1 1 0 -1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00244 0.00245 0.00247 0.00565 0.04250 Eigenvalues --- 0.04819 0.04863 0.05241 0.05817 0.05867 Eigenvalues --- 0.05900 0.05906 0.05916 0.05927 0.06556 Eigenvalues --- 0.07230 0.10368 0.14587 0.14829 0.15904 Eigenvalues --- 0.15989 0.15995 0.16000 0.16000 0.16002 Eigenvalues --- 0.16003 0.16039 0.16119 0.16401 0.18161 Eigenvalues --- 0.30323 0.31376 0.31489 0.33461 0.34505 Eigenvalues --- 0.34784 0.34787 0.34788 0.34788 0.34790 Eigenvalues --- 0.34792 0.34861 0.34995 0.35484 0.36889 Eigenvalues --- 0.37734 0.53742 0.95599 RFO step: Lambda=-1.09498245D-04 EMin= 2.44051626D-03 Quartic linear search produced a step of 0.24171. Iteration 1 RMS(Cart)= 0.00558965 RMS(Int)= 0.00002520 Iteration 2 RMS(Cart)= 0.00003064 RMS(Int)= 0.00000516 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000516 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86234 0.00330 0.00195 0.01095 0.01290 2.87524 R2 2.86273 -0.00060 0.00005 -0.00247 -0.00242 2.86031 R3 2.85810 -0.00049 -0.00012 -0.00193 -0.00205 2.85606 R4 2.85118 -0.00090 -0.00047 -0.00213 -0.00261 2.84857 R5 2.07367 0.00002 0.00026 0.00011 0.00038 2.07404 R6 2.07161 -0.00011 0.00032 0.00035 0.00067 2.07227 R7 2.62848 -0.00330 -0.00487 -0.00542 -0.01029 2.61820 R8 2.05523 0.00029 -0.00014 0.00057 0.00042 2.05565 R9 2.05876 0.00009 -0.00001 0.00021 0.00020 2.05896 R10 2.06067 -0.00001 0.00002 -0.00006 -0.00004 2.06063 R11 2.06103 0.00002 -0.00003 0.00007 0.00003 2.06107 R12 2.05878 0.00010 -0.00002 0.00026 0.00024 2.05902 R13 2.05512 0.00009 0.00002 0.00003 0.00005 2.05517 R14 2.06078 0.00004 0.00005 0.00004 0.00009 2.06087 R15 2.06041 0.00012 -0.00001 0.00031 0.00029 2.06070 R16 2.05895 0.00007 -0.00001 0.00028 0.00026 2.05922 R17 1.83299 -0.00314 -0.00009 -0.00501 -0.00510 1.82789 A1 1.91137 -0.00038 0.00077 -0.00541 -0.00463 1.90674 A2 1.92064 -0.00003 -0.00016 -0.00173 -0.00188 1.91876 A3 1.89848 -0.00016 0.00000 -0.00155 -0.00154 1.89694 A4 1.90789 0.00020 -0.00016 0.00228 0.00211 1.91000 A5 1.91144 0.00027 -0.00029 0.00311 0.00281 1.91425 A6 1.91396 0.00010 -0.00017 0.00329 0.00311 1.91707 A7 1.85444 -0.00030 -0.00011 -0.00678 -0.00691 1.84754 A8 1.86316 0.00032 -0.00122 -0.00083 -0.00205 1.86111 A9 1.86820 -0.00151 0.00045 -0.00186 -0.00142 1.86679 A10 1.91334 0.00027 -0.00167 0.00123 -0.00047 1.91287 A11 1.97220 0.00045 0.00216 0.00108 0.00322 1.97542 A12 1.98395 0.00065 0.00025 0.00599 0.00625 1.99020 A13 1.89437 -0.00001 0.00023 -0.00047 -0.00024 1.89413 A14 1.89036 0.00023 -0.00029 0.00144 0.00115 1.89151 A15 1.89464 0.00019 0.00010 0.00119 0.00130 1.89593 A16 1.93642 -0.00013 0.00006 -0.00097 -0.00091 1.93552 A17 1.92359 -0.00011 -0.00007 -0.00053 -0.00061 1.92298 A18 1.92343 -0.00015 -0.00003 -0.00058 -0.00061 1.92282 A19 1.89621 0.00020 0.00007 0.00135 0.00142 1.89763 A20 1.89245 -0.00001 0.00022 -0.00055 -0.00032 1.89212 A21 1.89128 0.00021 -0.00012 0.00133 0.00121 1.89249 A22 1.92059 -0.00008 -0.00001 -0.00038 -0.00039 1.92020 A23 1.92670 -0.00019 -0.00005 -0.00082 -0.00087 1.92582 A24 1.93561 -0.00011 -0.00011 -0.00085 -0.00096 1.93466 A25 1.90349 0.00027 0.00003 0.00168 0.00172 1.90520 A26 1.90352 0.00021 -0.00009 0.00111 0.00102 1.90454 A27 1.89453 0.00003 -0.00012 0.00139 0.00126 1.89580 A28 1.92404 -0.00016 -0.00002 -0.00074 -0.00077 1.92327 A29 1.91900 -0.00017 0.00010 -0.00144 -0.00135 1.91765 A30 1.91886 -0.00018 0.00011 -0.00191 -0.00180 1.91705 A31 4.34285 0.00063 -0.00203 -0.00031 -0.00234 4.34051 A32 2.89348 0.00018 0.00370 0.00081 0.00451 2.89800 D1 1.06807 -0.00020 -0.01013 0.00211 -0.00802 1.06005 D2 3.10911 0.00012 -0.01269 -0.00017 -0.01286 3.09625 D3 -1.04374 0.00023 -0.01282 0.00543 -0.00739 -1.05113 D4 -3.11746 -0.00021 -0.00993 0.00045 -0.00949 -3.12694 D5 -1.07641 0.00010 -0.01250 -0.00183 -0.01432 -1.09074 D6 1.05392 0.00021 -0.01262 0.00377 -0.00886 1.04507 D7 -1.02038 -0.00020 -0.01023 0.00246 -0.00777 -1.02815 D8 1.02066 0.00011 -0.01280 0.00019 -0.01261 1.00805 D9 -3.13219 0.00023 -0.01292 0.00579 -0.00714 -3.13933 D10 1.01413 0.00002 0.00135 -0.00377 -0.00242 1.01171 D11 3.11800 0.00000 0.00139 -0.00436 -0.00297 3.11502 D12 -1.07678 0.00005 0.00125 -0.00354 -0.00230 -1.07908 D13 -1.09130 0.00017 0.00116 0.00028 0.00145 -1.08985 D14 1.01257 0.00014 0.00120 -0.00031 0.00089 1.01346 D15 3.10097 0.00020 0.00106 0.00051 0.00157 3.10254 D16 3.09461 -0.00024 0.00164 -0.00704 -0.00541 3.08920 D17 -1.08471 -0.00027 0.00167 -0.00764 -0.00596 -1.09067 D18 1.00370 -0.00021 0.00154 -0.00682 -0.00529 0.99841 D19 1.07137 0.00007 0.00079 0.00290 0.00369 1.07506 D20 -3.12472 0.00009 0.00095 0.00291 0.00385 -3.12086 D21 -1.02240 0.00006 0.00087 0.00234 0.00321 -1.01918 D22 -3.11205 -0.00030 0.00154 -0.00340 -0.00186 -3.11391 D23 -1.02495 -0.00028 0.00170 -0.00340 -0.00170 -1.02665 D24 1.07737 -0.00030 0.00163 -0.00396 -0.00234 1.07503 D25 -1.01632 0.00022 0.00099 0.00383 0.00482 -1.01149 D26 1.07078 0.00023 0.00115 0.00383 0.00498 1.07577 D27 -3.11008 0.00021 0.00108 0.00327 0.00434 -3.10574 D28 -1.06748 -0.00017 0.00205 -0.00859 -0.00654 -1.07402 D29 1.03462 -0.00008 0.00198 -0.00781 -0.00582 1.02880 D30 3.12508 -0.00015 0.00199 -0.00865 -0.00666 3.11842 D31 3.12729 0.00023 0.00128 -0.00293 -0.00164 3.12565 D32 -1.05379 0.00033 0.00122 -0.00215 -0.00093 -1.05472 D33 1.03667 0.00025 0.00122 -0.00299 -0.00177 1.03491 D34 1.03373 -0.00024 0.00176 -0.00967 -0.00792 1.02581 D35 3.13583 -0.00014 0.00169 -0.00889 -0.00720 3.12863 D36 -1.05689 -0.00022 0.00169 -0.00973 -0.00804 -1.06493 Item Value Threshold Converged? Maximum Force 0.003302 0.000450 NO RMS Force 0.000677 0.000300 NO Maximum Displacement 0.019016 0.001800 NO RMS Displacement 0.005588 0.001200 NO Predicted change in Energy=-5.993178D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.021618 -0.037201 -0.017276 2 6 0 0.823448 0.829432 0.904573 3 1 0 1.436012 0.133616 1.492105 4 6 0 -0.896591 -0.947714 0.817233 5 1 0 -1.513369 -0.332488 1.468693 6 1 0 -1.514331 -1.541723 0.144415 7 1 0 -0.254782 -1.598752 1.411614 8 6 0 -0.893085 0.836251 -0.890107 9 1 0 -0.251100 1.466957 -1.506245 10 1 0 -1.501481 0.191551 -1.523680 11 1 0 -1.519768 1.449198 -0.246427 12 6 0 0.897523 -0.865653 -0.878149 13 1 0 1.512240 -0.201981 -1.487244 14 1 0 1.529397 -1.480971 -0.236858 15 1 0 0.291286 -1.503071 -1.521266 16 1 0 1.471141 1.435148 0.259491 17 1 0 0.353467 2.402157 1.959435 18 8 0 -0.054100 1.571011 1.678881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.521510 0.000000 3 H 2.105253 1.097537 0.000000 4 C 1.513610 2.474754 2.658150 0.000000 5 H 2.126175 2.670019 2.986076 1.087805 0.000000 6 H 2.125541 3.415468 3.650691 1.089556 1.793310 7 H 2.129444 2.704763 2.422057 1.090439 1.786260 8 C 1.511360 2.483427 3.404896 2.469322 2.704559 9 H 2.128892 2.715352 3.689748 3.412600 3.698862 10 H 2.124047 3.421783 4.210366 2.672769 3.037936 11 H 2.122816 2.683202 3.672858 2.695350 2.473072 12 C 1.507400 2.461077 2.628043 2.469798 3.406514 13 H 2.130887 2.694260 2.999159 3.416021 4.231892 14 H 2.130337 2.671926 2.367472 2.698312 3.672376 15 H 2.123363 3.407120 3.615183 2.681054 3.683328 16 H 2.114885 1.096599 1.792918 3.405181 3.673419 17 H 3.162047 1.951174 2.556674 3.753519 3.347265 18 O 2.337594 1.385490 2.078803 2.792168 2.407686 6 7 8 9 10 6 H 0.000000 7 H 1.787598 0.000000 8 C 2.666635 3.410951 0.000000 9 H 3.656855 4.232314 1.090670 0.000000 10 H 2.405608 3.657238 1.089587 1.786174 0.000000 11 H 3.016355 3.693141 1.087547 1.788008 1.792592 12 C 2.705504 2.666132 2.470404 2.674865 2.699928 13 H 3.690170 3.671064 2.687022 2.427979 3.039525 14 H 3.068117 2.432001 3.415359 3.670394 3.693165 15 H 2.456877 2.984817 2.696948 3.019184 2.466934 16 H 4.217587 3.675696 2.696260 2.466769 3.682759 17 H 4.726219 4.083790 3.482218 3.640198 4.523240 18 O 3.765099 3.187334 2.800619 3.192908 3.775476 11 12 13 14 15 11 H 0.000000 12 C 3.406010 0.000000 13 H 3.668664 1.090565 0.000000 14 H 4.228876 1.090475 1.788736 0.000000 15 H 3.690668 1.089691 1.784579 1.784128 0.000000 16 H 3.033428 2.630009 2.394361 2.958632 3.632669 17 H 3.046796 4.361933 4.472571 4.613588 5.231630 18 O 2.422773 3.658049 3.952375 3.936002 4.450867 16 17 18 16 H 0.000000 17 H 2.252579 0.000000 18 O 2.087938 0.967277 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 7 0 -0.386354 0.000630 -0.005336 2 6 0 0.880866 -0.816407 0.198618 3 1 0 0.806793 -1.237378 1.209500 4 6 0 -0.441860 1.102441 1.030979 5 1 0 0.451975 1.714603 0.932812 6 1 0 -1.339542 1.694391 0.855206 7 1 0 -0.479358 0.647597 2.021316 8 6 0 -0.389424 0.610349 -1.388246 9 1 0 -0.377813 -0.193462 -2.125344 10 1 0 -1.295127 1.205709 -1.499824 11 1 0 0.497264 1.231429 -1.492178 12 6 0 -1.578123 -0.908216 0.155727 13 1 0 -1.538317 -1.688848 -0.604774 14 1 0 -1.557218 -1.351591 1.151778 15 1 0 -2.485427 -0.317332 0.032917 16 1 0 0.854356 -1.626474 -0.540042 17 1 0 2.737163 -0.423001 -0.255778 18 8 0 1.950122 0.051367 0.046161 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5731794 2.7249310 2.7173520 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 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. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 285.8380004208 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 150 RedAO= T NBF= 150 NBsUse= 150 1.00D-06 NBFU= 150 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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=66092252. SCF Done: E(RB3LYP) = -289.393391067 A.U. after 9 cycles Convg = 0.6298D-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 7 -0.001814582 -0.001481613 -0.001893625 2 6 0.001974568 0.001027689 0.000556670 3 1 -0.000154490 0.000057095 0.000192225 4 6 0.000531489 0.000471438 -0.000104079 5 1 -0.000260297 0.000064235 0.000106049 6 1 -0.000119007 -0.000068819 0.000036624 7 1 -0.000014378 -0.000047649 0.000037780 8 6 0.000522613 -0.000184528 0.000303634 9 1 0.000027058 0.000011907 -0.000011798 10 1 -0.000070529 0.000019301 -0.000105584 11 1 -0.000075183 0.000076148 -0.000063948 12 6 0.000020336 0.000640130 0.000727807 13 1 -0.000099665 0.000009821 -0.000018702 14 1 -0.000008824 -0.000067767 -0.000005625 15 1 -0.000076021 -0.000048391 -0.000002242 16 1 -0.000480623 0.000148851 0.000215299 17 1 -0.000305242 -0.000249061 -0.000607826 18 8 0.000402776 -0.000378788 0.000637342 ------------------------------------------------------------------- Cartesian Forces: Max 0.001974568 RMS 0.000576663 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001662678 RMS 0.000254594 Search for a local minimum. Step number 15 out of a maximum of 95 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 8 9 10 11 12 13 14 15 DE= -9.20D-05 DEPred=-5.99D-05 R= 1.53D+00 SS= 1.41D+00 RLast= 4.46D-02 DXNew= 1.9370D+00 1.3372D-01 Trust test= 1.53D+00 RLast= 4.46D-02 DXMaxT set to 1.15D+00 ITU= 1 1 1 1 1 1 1 1 0 -1 1 1 0 1 0 Eigenvalues --- 0.00244 0.00246 0.00246 0.00600 0.04197 Eigenvalues --- 0.04775 0.04956 0.05003 0.05787 0.05856 Eigenvalues --- 0.05894 0.05901 0.05914 0.05936 0.07011 Eigenvalues --- 0.07314 0.10359 0.14583 0.14871 0.14927 Eigenvalues --- 0.15991 0.15999 0.16000 0.16001 0.16003 Eigenvalues --- 0.16010 0.16112 0.16259 0.16474 0.17704 Eigenvalues --- 0.24630 0.31200 0.31463 0.32900 0.34276 Eigenvalues --- 0.34785 0.34787 0.34788 0.34789 0.34791 Eigenvalues --- 0.34794 0.34897 0.34951 0.35139 0.36629 Eigenvalues --- 0.37696 0.55477 1.02723 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 RFO step: Lambda=-1.32669753D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.28623 -0.28623 Iteration 1 RMS(Cart)= 0.00569508 RMS(Int)= 0.00002051 Iteration 2 RMS(Cart)= 0.00002498 RMS(Int)= 0.00000197 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000197 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87524 0.00166 0.00369 0.00430 0.00800 2.88323 R2 2.86031 -0.00022 -0.00069 -0.00064 -0.00133 2.85897 R3 2.85606 -0.00035 -0.00059 -0.00143 -0.00202 2.85404 R4 2.84857 -0.00079 -0.00075 -0.00226 -0.00301 2.84557 R5 2.07404 -0.00002 0.00011 -0.00002 0.00008 2.07413 R6 2.07227 -0.00033 0.00019 -0.00072 -0.00053 2.07174 R7 2.61820 -0.00033 -0.00294 0.00045 -0.00249 2.61571 R8 2.05565 0.00021 0.00012 0.00020 0.00032 2.05598 R9 2.05896 0.00009 0.00006 0.00024 0.00030 2.05926 R10 2.06063 0.00004 -0.00001 0.00012 0.00011 2.06074 R11 2.06107 0.00003 0.00001 0.00006 0.00007 2.06114 R12 2.05902 0.00009 0.00007 0.00022 0.00028 2.05930 R13 2.05517 0.00005 0.00001 0.00019 0.00021 2.05537 R14 2.06087 -0.00004 0.00003 -0.00013 -0.00010 2.06077 R15 2.06070 0.00003 0.00008 -0.00005 0.00004 2.06074 R16 2.05922 0.00007 0.00008 0.00027 0.00034 2.05956 R17 1.82789 -0.00052 -0.00146 -0.00050 -0.00196 1.82593 A1 1.90674 -0.00015 -0.00133 0.00019 -0.00113 1.90561 A2 1.91876 0.00004 -0.00054 -0.00076 -0.00130 1.91746 A3 1.89694 -0.00012 -0.00044 -0.00164 -0.00208 1.89486 A4 1.91000 0.00015 0.00060 0.00216 0.00276 1.91276 A5 1.91425 0.00011 0.00080 0.00034 0.00114 1.91539 A6 1.91707 -0.00003 0.00089 -0.00031 0.00057 1.91764 A7 1.84754 0.00019 -0.00198 0.00141 -0.00057 1.84696 A8 1.86111 0.00019 -0.00059 -0.00090 -0.00149 1.85962 A9 1.86679 -0.00052 -0.00041 -0.00143 -0.00184 1.86495 A10 1.91287 0.00016 -0.00013 0.00273 0.00259 1.91545 A11 1.97542 -0.00005 0.00092 0.00067 0.00159 1.97701 A12 1.99020 0.00004 0.00179 -0.00244 -0.00066 1.98954 A13 1.89413 0.00024 -0.00007 0.00209 0.00202 1.89615 A14 1.89151 0.00011 0.00033 -0.00005 0.00028 1.89179 A15 1.89593 0.00001 0.00037 -0.00041 -0.00004 1.89589 A16 1.93552 -0.00014 -0.00026 -0.00027 -0.00053 1.93498 A17 1.92298 -0.00013 -0.00017 -0.00078 -0.00095 1.92203 A18 1.92282 -0.00007 -0.00017 -0.00054 -0.00071 1.92211 A19 1.89763 -0.00008 0.00041 -0.00100 -0.00059 1.89703 A20 1.89212 0.00012 -0.00009 0.00104 0.00094 1.89306 A21 1.89249 0.00016 0.00035 0.00067 0.00102 1.89351 A22 1.92020 -0.00005 -0.00011 -0.00041 -0.00052 1.91968 A23 1.92582 -0.00005 -0.00025 -0.00008 -0.00033 1.92549 A24 1.93466 -0.00010 -0.00027 -0.00020 -0.00047 1.93418 A25 1.90520 -0.00006 0.00049 -0.00077 -0.00028 1.90492 A26 1.90454 0.00007 0.00029 0.00024 0.00053 1.90507 A27 1.89580 -0.00008 0.00036 -0.00025 0.00012 1.89591 A28 1.92327 0.00005 -0.00022 0.00087 0.00065 1.92392 A29 1.91765 0.00003 -0.00039 -0.00003 -0.00042 1.91724 A30 1.91705 -0.00002 -0.00052 -0.00008 -0.00060 1.91645 A31 4.34051 0.00040 -0.00067 0.00415 0.00348 4.34399 A32 2.89800 0.00023 0.00129 0.00387 0.00517 2.90316 D1 1.06005 -0.00015 -0.00230 0.01221 0.00991 1.06996 D2 3.09625 0.00021 -0.00368 0.01558 0.01190 3.10816 D3 -1.05113 0.00007 -0.00212 0.01142 0.00931 -1.04182 D4 -3.12694 -0.00003 -0.00272 0.01452 0.01180 -3.11514 D5 -1.09074 0.00032 -0.00410 0.01789 0.01379 -1.07695 D6 1.04507 0.00019 -0.00254 0.01373 0.01120 1.05626 D7 -1.02815 -0.00013 -0.00222 0.01266 0.01044 -1.01772 D8 1.00805 0.00023 -0.00361 0.01603 0.01242 1.02048 D9 -3.13933 0.00010 -0.00204 0.01188 0.00983 -3.12950 D10 1.01171 0.00004 -0.00069 -0.00554 -0.00624 1.00548 D11 3.11502 0.00007 -0.00085 -0.00468 -0.00553 3.10949 D12 -1.07908 0.00005 -0.00066 -0.00559 -0.00624 -1.08532 D13 -1.08985 -0.00001 0.00041 -0.00605 -0.00564 -1.09549 D14 1.01346 0.00002 0.00026 -0.00519 -0.00493 1.00852 D15 3.10254 0.00000 0.00045 -0.00610 -0.00564 3.09690 D16 3.08920 -0.00013 -0.00155 -0.00723 -0.00878 3.08042 D17 -1.09067 -0.00010 -0.00171 -0.00636 -0.00807 -1.09875 D18 0.99841 -0.00012 -0.00151 -0.00727 -0.00878 0.98963 D19 1.07506 -0.00003 0.00106 -0.00092 0.00014 1.07520 D20 -3.12086 -0.00006 0.00110 -0.00139 -0.00029 -3.12115 D21 -1.01918 -0.00001 0.00092 -0.00063 0.00029 -1.01890 D22 -3.11391 -0.00010 -0.00053 0.00019 -0.00034 -3.11425 D23 -1.02665 -0.00013 -0.00049 -0.00028 -0.00077 -1.02741 D24 1.07503 -0.00008 -0.00067 0.00048 -0.00019 1.07484 D25 -1.01149 0.00012 0.00138 0.00177 0.00315 -1.00835 D26 1.07577 0.00009 0.00143 0.00130 0.00273 1.07849 D27 -3.10574 0.00014 0.00124 0.00205 0.00330 -3.10244 D28 -1.07402 -0.00009 -0.00187 0.00041 -0.00146 -1.07548 D29 1.02880 -0.00003 -0.00167 0.00115 -0.00052 1.02828 D30 3.11842 -0.00005 -0.00191 0.00105 -0.00086 3.11756 D31 3.12565 0.00010 -0.00047 0.00097 0.00050 3.12615 D32 -1.05472 0.00016 -0.00026 0.00171 0.00144 -1.05327 D33 1.03491 0.00014 -0.00051 0.00160 0.00110 1.03601 D34 1.02581 -0.00014 -0.00227 -0.00171 -0.00398 1.02183 D35 3.12863 -0.00008 -0.00206 -0.00098 -0.00304 3.12559 D36 -1.06493 -0.00010 -0.00230 -0.00108 -0.00338 -1.06831 Item Value Threshold Converged? Maximum Force 0.001663 0.000450 NO RMS Force 0.000255 0.000300 YES Maximum Displacement 0.018151 0.001800 NO RMS Displacement 0.005695 0.001200 NO Predicted change in Energy=-1.994836D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.023428 -0.038051 -0.018989 2 6 0 0.824304 0.831967 0.904215 3 1 0 1.444008 0.136717 1.484972 4 6 0 -0.897448 -0.946188 0.817823 5 1 0 -1.509944 -0.331408 1.474015 6 1 0 -1.520198 -1.537639 0.147121 7 1 0 -0.255216 -1.600506 1.408239 8 6 0 -0.891487 0.835554 -0.893213 9 1 0 -0.246956 1.463594 -1.509480 10 1 0 -1.501072 0.192107 -1.527176 11 1 0 -1.517676 1.451557 -0.251789 12 6 0 0.896920 -0.866179 -0.876092 13 1 0 1.510874 -0.202754 -1.486128 14 1 0 1.528882 -1.479772 -0.233201 15 1 0 0.292344 -1.505937 -1.518756 16 1 0 1.462466 1.444753 0.256793 17 1 0 0.352052 2.393975 1.966594 18 8 0 -0.054138 1.563974 1.684238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.525741 0.000000 3 H 2.108509 1.097581 0.000000 4 C 1.512904 2.476637 2.664617 0.000000 5 H 2.127169 2.669612 2.990835 1.087977 0.000000 6 H 2.125248 3.418321 3.657845 1.089713 1.793250 7 H 2.128843 2.708567 2.431295 1.090498 1.785856 8 C 1.510292 2.484895 3.405683 2.470281 2.710730 9 H 2.127550 2.715230 3.686015 3.412702 3.703838 10 H 2.123919 3.424684 4.213027 2.675649 3.046522 11 H 2.122712 2.684234 3.676509 2.697765 2.481416 12 C 1.505810 2.461395 2.622923 2.468908 3.406167 13 H 2.129250 2.693652 2.991178 3.414805 4.231351 14 H 2.129346 2.671008 2.360584 2.697488 3.669848 15 H 2.122193 3.408748 3.612066 2.681142 3.685707 16 H 2.117225 1.096317 1.794358 3.405957 3.670367 17 H 3.162005 1.947188 2.553340 3.746680 3.337270 18 O 2.338463 1.384172 2.078753 2.786173 2.399174 6 7 8 9 10 6 H 0.000000 7 H 1.787331 0.000000 8 C 2.666387 3.411146 0.000000 9 H 3.656894 4.231060 1.090706 0.000000 10 H 2.407417 3.658180 1.089737 1.786001 0.000000 11 H 3.015697 3.696565 1.087658 1.787922 1.792514 12 C 2.709296 2.661732 2.468723 2.671606 2.700786 13 H 3.692806 3.667443 2.683462 2.422236 3.037995 14 H 3.073253 2.427325 3.413874 3.666864 3.694614 15 H 2.462003 2.979272 2.697284 3.018120 2.469770 16 H 4.219356 3.681013 2.689745 2.458088 3.678888 17 H 4.719469 4.078777 3.486196 3.647947 4.526447 18 O 3.759263 3.182852 2.806244 3.201108 3.780055 11 12 13 14 15 11 H 0.000000 12 C 3.404693 0.000000 13 H 3.665032 1.090512 0.000000 14 H 4.227831 1.090495 1.789113 0.000000 15 H 3.691633 1.089871 1.784423 1.783917 0.000000 16 H 3.023235 2.635086 2.398832 2.966033 3.637077 17 H 3.050452 4.359628 4.472937 4.607597 5.230731 18 O 2.429564 3.655878 3.952444 3.930257 4.450121 16 17 18 16 H 0.000000 17 H 2.248881 0.000000 18 O 2.086121 0.966239 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 7 0 -0.387963 0.001532 -0.005606 2 6 0 0.883587 -0.801956 0.250233 3 1 0 0.809475 -1.157773 1.285890 4 6 0 -0.435927 1.173767 0.949613 5 1 0 0.460458 1.774056 0.808757 6 1 0 -1.331150 1.756511 0.734073 7 1 0 -0.474283 0.790417 1.969788 8 6 0 -0.397855 0.507142 -1.428716 9 1 0 -0.391207 -0.349338 -2.104022 10 1 0 -1.303511 1.093967 -1.580215 11 1 0 0.488843 1.117575 -1.584076 12 6 0 -1.575993 -0.893775 0.227791 13 1 0 -1.540140 -1.726235 -0.475729 14 1 0 -1.548448 -1.264837 1.252844 15 1 0 -2.485214 -0.314130 0.069211 16 1 0 0.857340 -1.655391 -0.437423 17 1 0 2.735673 -0.436732 -0.227189 18 8 0 1.949380 0.056265 0.041726 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5719687 2.7249984 2.7183692 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 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. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 285.8487927543 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 150 RedAO= T NBF= 150 NBsUse= 150 1.00D-06 NBFU= 150 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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=66092252. SCF Done: E(RB3LYP) = -289.393396322 A.U. after 9 cycles Convg = 0.5634D-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 7 -0.000570222 -0.000322253 -0.000292947 2 6 0.000828221 -0.000317866 -0.000716158 3 1 -0.000186334 0.000070507 0.000138385 4 6 0.000239472 0.000088166 0.000033171 5 1 -0.000118990 0.000191665 -0.000187349 6 1 -0.000048809 -0.000019633 0.000044875 7 1 -0.000017948 -0.000005077 -0.000012958 8 6 0.000251305 -0.000001988 0.000110578 9 1 -0.000083309 0.000038911 -0.000024348 10 1 -0.000045763 0.000012306 -0.000010585 11 1 -0.000061794 -0.000030699 0.000040215 12 6 -0.000005634 0.000182988 0.000207673 13 1 0.000077976 -0.000071679 -0.000091566 14 1 0.000043070 -0.000038424 -0.000053030 15 1 0.000025375 -0.000033608 -0.000008214 16 1 -0.000119646 0.000041888 0.000152221 17 1 -0.000175104 0.000829509 -0.000115233 18 8 -0.000031866 -0.000614713 0.000785269 ------------------------------------------------------------------- Cartesian Forces: Max 0.000829509 RMS 0.000272004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000675460 RMS 0.000130421 Search for a local minimum. Step number 16 out of a maximum of 95 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 8 9 10 11 12 13 14 15 16 DE= -5.25D-06 DEPred=-1.99D-05 R= 2.63D-01 Trust test= 2.63D-01 RLast= 4.24D-02 DXMaxT set to 1.15D+00 ITU= 0 1 1 1 1 1 1 1 1 0 -1 1 1 0 1 0 Eigenvalues --- 0.00242 0.00247 0.00252 0.00607 0.03949 Eigenvalues --- 0.04637 0.04932 0.05062 0.05775 0.05856 Eigenvalues --- 0.05883 0.05905 0.05914 0.05975 0.06342 Eigenvalues --- 0.07240 0.09900 0.14507 0.14799 0.15017 Eigenvalues --- 0.15995 0.15998 0.16000 0.16000 0.16004 Eigenvalues --- 0.16061 0.16117 0.16260 0.16671 0.18676 Eigenvalues --- 0.23050 0.31443 0.31826 0.32655 0.34480 Eigenvalues --- 0.34780 0.34788 0.34788 0.34789 0.34792 Eigenvalues --- 0.34808 0.34857 0.34984 0.35084 0.37139 Eigenvalues --- 0.37902 0.60646 1.00791 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 RFO step: Lambda=-2.64561931D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.98248 0.06426 -0.04674 Iteration 1 RMS(Cart)= 0.00192746 RMS(Int)= 0.00000351 Iteration 2 RMS(Cart)= 0.00000332 RMS(Int)= 0.00000059 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000059 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88323 0.00024 0.00046 0.00100 0.00146 2.88469 R2 2.85897 -0.00018 -0.00009 -0.00061 -0.00070 2.85827 R3 2.85404 -0.00009 -0.00006 -0.00051 -0.00057 2.85347 R4 2.84557 0.00003 -0.00007 -0.00016 -0.00023 2.84534 R5 2.07413 -0.00007 0.00002 -0.00003 -0.00001 2.07411 R6 2.07174 -0.00014 0.00004 -0.00035 -0.00030 2.07143 R7 2.61571 0.00068 -0.00044 0.00094 0.00051 2.61621 R8 2.05598 0.00002 0.00001 0.00009 0.00011 2.05608 R9 2.05926 0.00001 0.00000 0.00007 0.00008 2.05933 R10 2.06074 -0.00002 0.00000 -0.00003 -0.00003 2.06071 R11 2.06114 -0.00001 0.00000 -0.00002 -0.00002 2.06112 R12 2.05930 0.00002 0.00001 0.00008 0.00009 2.05939 R13 2.05537 0.00004 0.00000 0.00015 0.00015 2.05552 R14 2.06077 0.00005 0.00001 0.00010 0.00010 2.06087 R15 2.06074 0.00002 0.00001 0.00001 0.00002 2.06076 R16 2.05956 0.00001 0.00001 0.00008 0.00009 2.05965 R17 1.82593 0.00060 -0.00020 0.00104 0.00083 1.82676 A1 1.90561 -0.00008 -0.00020 -0.00114 -0.00134 1.90427 A2 1.91746 0.00001 -0.00007 -0.00038 -0.00045 1.91701 A3 1.89486 -0.00003 -0.00004 -0.00019 -0.00022 1.89463 A4 1.91276 -0.00001 0.00005 0.00016 0.00021 1.91296 A5 1.91539 0.00006 0.00011 0.00059 0.00070 1.91609 A6 1.91764 0.00005 0.00014 0.00095 0.00108 1.91872 A7 1.84696 0.00005 -0.00031 0.00034 0.00003 1.84699 A8 1.85962 0.00020 -0.00007 0.00123 0.00116 1.86078 A9 1.86495 -0.00010 -0.00003 -0.00087 -0.00091 1.86404 A10 1.91545 0.00004 -0.00007 0.00174 0.00167 1.91712 A11 1.97701 -0.00012 0.00012 -0.00167 -0.00154 1.97546 A12 1.98954 -0.00004 0.00030 -0.00060 -0.00030 1.98924 A13 1.89615 -0.00016 -0.00005 -0.00069 -0.00073 1.89542 A14 1.89179 0.00010 0.00005 0.00049 0.00054 1.89233 A15 1.89589 0.00004 0.00006 0.00022 0.00028 1.89617 A16 1.93498 0.00000 -0.00003 -0.00031 -0.00034 1.93464 A17 1.92203 0.00006 -0.00001 0.00027 0.00025 1.92228 A18 1.92211 -0.00004 -0.00002 0.00002 0.00001 1.92212 A19 1.89703 0.00015 0.00008 0.00078 0.00085 1.89789 A20 1.89306 0.00003 -0.00003 0.00026 0.00023 1.89329 A21 1.89351 -0.00007 0.00004 -0.00041 -0.00037 1.89314 A22 1.91968 -0.00006 -0.00001 -0.00008 -0.00009 1.91959 A23 1.92549 -0.00002 -0.00003 0.00006 0.00003 1.92552 A24 1.93418 -0.00003 -0.00004 -0.00058 -0.00061 1.93357 A25 1.90492 0.00017 0.00009 0.00083 0.00092 1.90584 A26 1.90507 0.00007 0.00004 0.00033 0.00037 1.90543 A27 1.89591 0.00001 0.00006 0.00005 0.00010 1.89602 A28 1.92392 -0.00010 -0.00005 -0.00026 -0.00031 1.92362 A29 1.91724 -0.00008 -0.00006 -0.00041 -0.00047 1.91677 A30 1.91645 -0.00006 -0.00007 -0.00051 -0.00059 1.91586 A31 4.34399 -0.00027 -0.00017 0.00019 0.00002 4.34401 A32 2.90316 0.00030 0.00012 0.00425 0.00437 2.90754 D1 1.06996 -0.00009 -0.00055 -0.00121 -0.00176 1.06820 D2 3.10816 0.00007 -0.00081 0.00151 0.00070 3.10886 D3 -1.04182 0.00008 -0.00051 0.00100 0.00049 -1.04133 D4 -3.11514 -0.00015 -0.00065 -0.00196 -0.00261 -3.11775 D5 -1.07695 0.00001 -0.00091 0.00076 -0.00015 -1.07710 D6 1.05626 0.00002 -0.00061 0.00025 -0.00036 1.05590 D7 -1.01772 -0.00009 -0.00055 -0.00114 -0.00169 -1.01941 D8 1.02048 0.00006 -0.00081 0.00158 0.00077 1.02125 D9 -3.12950 0.00007 -0.00051 0.00106 0.00056 -3.12894 D10 1.00548 0.00001 0.00000 0.00007 0.00007 1.00555 D11 3.10949 -0.00003 -0.00004 -0.00041 -0.00045 3.10904 D12 -1.08532 0.00001 0.00000 0.00002 0.00003 -1.08529 D13 -1.09549 0.00006 0.00017 0.00115 0.00132 -1.09417 D14 1.00852 0.00002 0.00013 0.00067 0.00079 1.00932 D15 3.09690 0.00006 0.00017 0.00110 0.00127 3.09817 D16 3.08042 -0.00003 -0.00010 -0.00049 -0.00059 3.07983 D17 -1.09875 -0.00007 -0.00014 -0.00098 -0.00112 -1.09986 D18 0.98963 -0.00003 -0.00009 -0.00054 -0.00064 0.98899 D19 1.07520 0.00002 0.00017 -0.00377 -0.00360 1.07160 D20 -3.12115 0.00005 0.00019 -0.00327 -0.00308 -3.12423 D21 -1.01890 0.00000 0.00015 -0.00405 -0.00391 -1.02280 D22 -3.11425 -0.00008 -0.00008 -0.00531 -0.00539 -3.11965 D23 -1.02741 -0.00005 -0.00007 -0.00481 -0.00488 -1.03229 D24 1.07484 -0.00010 -0.00011 -0.00560 -0.00570 1.06914 D25 -1.00835 0.00001 0.00017 -0.00389 -0.00372 -1.01206 D26 1.07849 0.00005 0.00019 -0.00339 -0.00320 1.07529 D27 -3.10244 -0.00001 0.00015 -0.00417 -0.00403 -3.10647 D28 -1.07548 -0.00004 -0.00028 -0.00169 -0.00197 -1.07745 D29 1.02828 -0.00002 -0.00026 -0.00130 -0.00156 1.02672 D30 3.11756 -0.00005 -0.00030 -0.00171 -0.00200 3.11556 D31 3.12615 0.00003 -0.00009 -0.00054 -0.00062 3.12553 D32 -1.05327 0.00006 -0.00007 -0.00015 -0.00021 -1.05349 D33 1.03601 0.00003 -0.00010 -0.00055 -0.00065 1.03535 D34 1.02183 -0.00002 -0.00030 -0.00171 -0.00201 1.01983 D35 3.12559 0.00000 -0.00028 -0.00132 -0.00160 3.12400 D36 -1.06831 -0.00003 -0.00032 -0.00172 -0.00204 -1.07035 Item Value Threshold Converged? Maximum Force 0.000675 0.000450 NO RMS Force 0.000130 0.000300 YES Maximum Displacement 0.006869 0.001800 NO RMS Displacement 0.001927 0.001200 NO Predicted change in Energy=-3.382634D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.023402 -0.038540 -0.020037 2 6 0 0.824906 0.831525 0.903870 3 1 0 1.442879 0.135931 1.486043 4 6 0 -0.896982 -0.945337 0.818015 5 1 0 -1.508514 -0.329021 1.473757 6 1 0 -1.521045 -1.537103 0.148747 7 1 0 -0.254854 -1.599478 1.408707 8 6 0 -0.891346 0.835808 -0.893113 9 1 0 -0.247640 1.467230 -1.506764 10 1 0 -1.499085 0.193237 -1.529812 11 1 0 -1.519954 1.448410 -0.250665 12 6 0 0.896993 -0.866867 -0.876687 13 1 0 1.510480 -0.204426 -1.488356 14 1 0 1.529782 -1.479636 -0.233806 15 1 0 0.292591 -1.507983 -1.518239 16 1 0 1.463366 1.445060 0.257727 17 1 0 0.350667 2.393980 1.966054 18 8 0 -0.054553 1.562975 1.683744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.526513 0.000000 3 H 2.109193 1.097574 0.000000 4 C 1.512533 2.475785 2.662772 0.000000 5 H 2.126349 2.667675 2.987818 1.088032 0.000000 6 H 2.125351 3.418201 3.656809 1.089752 1.793118 7 H 2.128711 2.707493 2.428976 1.090480 1.786045 8 C 1.509991 2.484891 3.405704 2.469912 2.709205 9 H 2.127905 2.713969 3.686069 3.412730 3.701328 10 H 2.123860 3.425076 4.213528 2.677904 3.048650 11 H 2.122234 2.685492 3.676566 2.694476 2.476494 12 C 1.505689 2.461730 2.624135 2.469113 3.405925 13 H 2.129853 2.695543 2.994573 3.415285 4.231308 14 H 2.129515 2.670697 2.361247 2.698330 3.670276 15 H 2.122198 3.409292 3.612662 2.681368 3.685915 16 H 2.118655 1.096155 1.795271 3.405755 3.668537 17 H 3.162537 1.947923 2.553845 3.745086 3.333714 18 O 2.338523 1.384439 2.077943 2.784027 2.395359 6 7 8 9 10 6 H 0.000000 7 H 1.787352 0.000000 8 C 2.666965 3.410881 0.000000 9 H 3.659002 4.231397 1.090697 0.000000 10 H 2.410834 3.660168 1.089784 1.785974 0.000000 11 H 3.012113 3.693727 1.087736 1.787994 1.792237 12 C 2.710653 2.662047 2.469317 2.674918 2.700293 13 H 3.694087 3.668181 2.684245 2.426058 3.036006 14 H 3.075255 2.428402 3.414356 3.669287 3.694884 15 H 2.463527 2.979107 2.699231 3.023884 2.470705 16 H 4.220413 3.680523 2.690779 2.457938 3.679466 17 H 4.717979 4.077377 3.485015 3.643803 4.526138 18 O 3.757300 3.180704 2.805207 3.197779 3.780184 11 12 13 14 15 11 H 0.000000 12 C 3.405003 0.000000 13 H 3.667053 1.090566 0.000000 14 H 4.227840 1.090506 1.788975 0.000000 15 H 3.692198 1.089919 1.784211 1.783596 0.000000 16 H 3.026330 2.636793 2.402463 2.966456 3.639400 17 H 3.050765 4.360363 4.475470 4.608101 5.231538 18 O 2.429498 3.655869 3.954145 3.929962 4.450168 16 17 18 16 H 0.000000 17 H 2.248762 0.000000 18 O 2.086027 0.966681 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 7 0 -0.388732 0.002039 -0.005836 2 6 0 0.882715 -0.812666 0.217594 3 1 0 0.809178 -1.208178 1.238785 4 6 0 -0.433799 1.134151 0.996185 5 1 0 0.463831 1.737667 0.878524 6 1 0 -1.327770 1.727458 0.805492 7 1 0 -0.472042 0.709875 2.000014 8 6 0 -0.397018 0.564938 -1.406961 9 1 0 -0.386915 -0.262756 -2.117201 10 1 0 -1.303526 1.155787 -1.536456 11 1 0 0.488496 1.183507 -1.535047 12 6 0 -1.577294 -0.900963 0.191668 13 1 0 -1.544060 -1.703877 -0.545597 14 1 0 -1.549373 -1.314270 1.200430 15 1 0 -2.486218 -0.314384 0.058605 16 1 0 0.857125 -1.637679 -0.503693 17 1 0 2.735220 -0.428065 -0.245773 18 8 0 1.948695 0.053485 0.043982 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5724149 2.7255378 2.7188202 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 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. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 285.8531285686 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 150 RedAO= T NBF= 150 NBsUse= 150 1.00D-06 NBFU= 150 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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=66092252. SCF Done: E(RB3LYP) = -289.393410000 A.U. after 9 cycles Convg = 0.3322D-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 7 -0.000050274 -0.000047749 -0.000096960 2 6 0.000437167 -0.000332408 -0.000436776 3 1 -0.000071119 0.000072307 -0.000043363 4 6 0.000003588 0.000026201 0.000002980 5 1 -0.000113654 0.000067669 -0.000117348 6 1 0.000001702 -0.000006648 0.000001271 7 1 -0.000002977 -0.000010235 0.000009277 8 6 0.000013856 -0.000020020 0.000061002 9 1 -0.000010530 -0.000018725 -0.000003215 10 1 -0.000002759 -0.000003623 -0.000008828 11 1 0.000006748 0.000015368 -0.000042755 12 6 0.000010402 0.000027676 0.000039326 13 1 -0.000017612 0.000013168 0.000001544 14 1 0.000001955 0.000006588 0.000000572 15 1 -0.000010288 -0.000001669 0.000007836 16 1 -0.000090583 -0.000040169 0.000044925 17 1 -0.000337023 0.000440390 -0.000265514 18 8 0.000231400 -0.000188121 0.000846027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000846027 RMS 0.000180312 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000581249 RMS 0.000081889 Search for a local minimum. Step number 17 out of a maximum of 95 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 8 9 10 11 12 13 14 15 16 17 DE= -1.37D-05 DEPred=-3.38D-06 R= 4.04D+00 SS= 1.41D+00 RLast= 1.56D-02 DXNew= 1.9370D+00 4.6908D-02 Trust test= 4.04D+00 RLast= 1.56D-02 DXMaxT set to 1.15D+00 ITU= 1 0 1 1 1 1 1 1 1 1 0 -1 1 1 0 1 0 Eigenvalues --- 0.00238 0.00247 0.00271 0.00603 0.02852 Eigenvalues --- 0.04711 0.04981 0.05279 0.05778 0.05854 Eigenvalues --- 0.05885 0.05900 0.05911 0.06005 0.06418 Eigenvalues --- 0.07457 0.09920 0.14507 0.14850 0.15351 Eigenvalues --- 0.15994 0.15997 0.15999 0.16000 0.16022 Eigenvalues --- 0.16090 0.16132 0.16266 0.17857 0.18994 Eigenvalues --- 0.23182 0.31454 0.31974 0.33000 0.34551 Eigenvalues --- 0.34780 0.34787 0.34789 0.34790 0.34792 Eigenvalues --- 0.34834 0.34880 0.34975 0.35239 0.37156 Eigenvalues --- 0.37386 0.56902 1.02633 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 RFO step: Lambda=-1.02775167D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.29848 -0.19751 -0.15803 0.05707 Iteration 1 RMS(Cart)= 0.00105174 RMS(Int)= 0.00000197 Iteration 2 RMS(Cart)= 0.00000147 RMS(Int)= 0.00000023 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88469 0.00007 0.00051 0.00062 0.00112 2.88582 R2 2.85827 0.00003 -0.00021 0.00005 -0.00016 2.85812 R3 2.85347 -0.00002 -0.00026 -0.00010 -0.00035 2.85312 R4 2.84534 -0.00006 -0.00022 -0.00017 -0.00039 2.84495 R5 2.07411 -0.00011 -0.00002 -0.00008 -0.00009 2.07402 R6 2.07143 -0.00011 -0.00018 -0.00010 -0.00028 2.07115 R7 2.61621 0.00058 0.00049 0.00000 0.00049 2.61670 R8 2.05608 -0.00001 0.00004 0.00003 0.00007 2.05615 R9 2.05933 0.00001 0.00004 0.00001 0.00005 2.05939 R10 2.06071 0.00001 0.00000 0.00000 0.00001 2.06071 R11 2.06112 -0.00001 0.00000 -0.00004 -0.00005 2.06107 R12 2.05939 0.00001 0.00004 0.00001 0.00005 2.05944 R13 2.05552 -0.00002 0.00006 -0.00003 0.00003 2.05555 R14 2.06087 0.00000 0.00002 0.00001 0.00002 2.06089 R15 2.06076 0.00000 -0.00001 0.00000 0.00000 2.06075 R16 2.05965 0.00000 0.00005 0.00001 0.00005 2.05970 R17 1.82676 0.00016 0.00034 0.00072 0.00106 1.82782 A1 1.90427 0.00002 -0.00025 0.00001 -0.00024 1.90402 A2 1.91701 0.00001 -0.00016 -0.00005 -0.00021 1.91680 A3 1.89463 -0.00003 -0.00019 -0.00035 -0.00053 1.89410 A4 1.91296 0.00001 0.00022 0.00027 0.00049 1.91345 A5 1.91609 0.00000 0.00016 0.00011 0.00028 1.91636 A6 1.91872 0.00000 0.00020 0.00000 0.00021 1.91893 A7 1.84699 -0.00001 0.00034 -0.00040 -0.00006 1.84693 A8 1.86078 -0.00004 0.00031 -0.00011 0.00020 1.86098 A9 1.86404 0.00011 -0.00038 0.00001 -0.00037 1.86368 A10 1.91712 0.00002 0.00079 0.00029 0.00107 1.91819 A11 1.97546 -0.00004 -0.00048 -0.00019 -0.00068 1.97478 A12 1.98924 -0.00004 -0.00051 0.00034 -0.00017 1.98907 A13 1.89542 0.00006 0.00000 0.00032 0.00032 1.89574 A14 1.89233 -0.00002 0.00012 -0.00008 0.00005 1.89238 A15 1.89617 0.00001 0.00001 0.00017 0.00017 1.89635 A16 1.93464 -0.00001 -0.00010 -0.00013 -0.00024 1.93440 A17 1.92228 -0.00003 0.00001 -0.00012 -0.00011 1.92218 A18 1.92212 -0.00001 -0.00004 -0.00014 -0.00018 1.92194 A19 1.89789 -0.00002 0.00011 -0.00003 0.00008 1.89797 A20 1.89329 0.00000 0.00018 -0.00008 0.00010 1.89339 A21 1.89314 0.00006 -0.00008 0.00060 0.00052 1.89366 A22 1.91959 -0.00001 -0.00006 -0.00020 -0.00026 1.91933 A23 1.92552 -0.00002 0.00002 -0.00020 -0.00018 1.92534 A24 1.93357 -0.00002 -0.00018 -0.00006 -0.00024 1.93333 A25 1.90584 -0.00003 0.00015 -0.00006 0.00008 1.90592 A26 1.90543 0.00000 0.00010 0.00006 0.00016 1.90560 A27 1.89602 -0.00001 -0.00003 0.00006 0.00003 1.89604 A28 1.92362 0.00001 0.00002 -0.00002 0.00000 1.92361 A29 1.91677 0.00001 -0.00011 -0.00001 -0.00012 1.91665 A30 1.91586 0.00001 -0.00013 -0.00002 -0.00015 1.91572 A31 4.34401 -0.00022 0.00049 -0.00053 -0.00004 4.34397 A32 2.90754 0.00030 0.00157 0.00518 0.00675 2.91428 D1 1.06820 -0.00001 0.00093 -0.00116 -0.00023 1.06797 D2 3.10886 -0.00001 0.00215 -0.00108 0.00106 3.10992 D3 -1.04133 -0.00001 0.00151 -0.00073 0.00078 -1.04056 D4 -3.11775 0.00002 0.00095 -0.00086 0.00009 -3.11766 D5 -1.07710 0.00002 0.00217 -0.00078 0.00139 -1.07571 D6 1.05590 0.00002 0.00153 -0.00043 0.00110 1.05700 D7 -1.01941 0.00000 0.00099 -0.00110 -0.00011 -1.01952 D8 1.02125 0.00000 0.00220 -0.00102 0.00118 1.02243 D9 -3.12894 0.00000 0.00157 -0.00067 0.00090 -3.12805 D10 1.00555 0.00001 -0.00047 -0.00074 -0.00121 1.00433 D11 3.10904 0.00002 -0.00052 -0.00076 -0.00128 3.10776 D12 -1.08529 0.00001 -0.00049 -0.00088 -0.00137 -1.08667 D13 -1.09417 -0.00001 -0.00026 -0.00084 -0.00110 -1.09528 D14 1.00932 -0.00001 -0.00031 -0.00086 -0.00117 1.00814 D15 3.09817 -0.00002 -0.00028 -0.00098 -0.00126 3.09691 D16 3.07983 -0.00001 -0.00075 -0.00109 -0.00184 3.07799 D17 -1.09986 0.00000 -0.00081 -0.00111 -0.00191 -1.10178 D18 0.98899 -0.00002 -0.00077 -0.00123 -0.00200 0.98699 D19 1.07160 -0.00001 -0.00127 0.00212 0.00085 1.07245 D20 -3.12423 -0.00003 -0.00117 0.00181 0.00064 -3.12360 D21 -1.02280 -0.00001 -0.00132 0.00203 0.00071 -1.02209 D22 -3.11965 0.00002 -0.00154 0.00226 0.00072 -3.11892 D23 -1.03229 0.00000 -0.00144 0.00195 0.00052 -1.03178 D24 1.06914 0.00002 -0.00159 0.00218 0.00059 1.06972 D25 -1.01206 0.00002 -0.00107 0.00257 0.00151 -1.01056 D26 1.07529 0.00000 -0.00096 0.00227 0.00130 1.07659 D27 -3.10647 0.00002 -0.00112 0.00249 0.00137 -3.10509 D28 -1.07745 0.00000 -0.00036 -0.00157 -0.00193 -1.07939 D29 1.02672 0.00000 -0.00019 -0.00160 -0.00179 1.02493 D30 3.11556 0.00001 -0.00030 -0.00155 -0.00186 3.11370 D31 3.12553 -0.00001 -0.00004 -0.00144 -0.00148 3.12405 D32 -1.05349 -0.00001 0.00013 -0.00147 -0.00134 -1.05483 D33 1.03535 0.00000 0.00002 -0.00142 -0.00140 1.03395 D34 1.01983 -0.00001 -0.00055 -0.00185 -0.00240 1.01743 D35 3.12400 -0.00001 -0.00037 -0.00188 -0.00225 3.12174 D36 -1.07035 0.00000 -0.00049 -0.00183 -0.00232 -1.07267 Item Value Threshold Converged? Maximum Force 0.000581 0.000450 NO RMS Force 0.000082 0.000300 YES Maximum Displacement 0.002753 0.001800 NO RMS Displacement 0.001052 0.001200 YES Predicted change in Energy=-1.450127D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.023625 -0.038807 -0.020349 2 6 0 0.825249 0.831380 0.903905 3 1 0 1.442961 0.135607 1.486049 4 6 0 -0.897052 -0.945365 0.817973 5 1 0 -1.507584 -0.329227 1.474874 6 1 0 -1.522365 -1.536189 0.148992 7 1 0 -0.255015 -1.600595 1.407562 8 6 0 -0.890981 0.835921 -0.893307 9 1 0 -0.247006 1.466482 -1.507519 10 1 0 -1.499528 0.193756 -1.529690 11 1 0 -1.519056 1.449553 -0.251292 12 6 0 0.897056 -0.866859 -0.876593 13 1 0 1.509320 -0.204424 -1.489514 14 1 0 1.531049 -1.478272 -0.233612 15 1 0 0.292998 -1.509440 -1.517051 16 1 0 1.462939 1.445689 0.257992 17 1 0 0.349491 2.394507 1.966193 18 8 0 -0.054564 1.562050 1.684571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.527108 0.000000 3 H 2.109629 1.097525 0.000000 4 C 1.512451 2.475991 2.662798 0.000000 5 H 2.126540 2.667419 2.986957 1.088070 0.000000 6 H 2.125336 3.418563 3.657292 1.089782 1.793025 7 H 2.128768 2.708347 2.429749 1.090483 1.786011 8 C 1.509805 2.485043 3.405740 2.470120 2.710359 9 H 2.127784 2.714415 3.686281 3.412840 3.702471 10 H 2.123790 3.425426 4.213823 2.678076 3.049751 11 H 2.122466 2.685589 3.676732 2.695524 2.478677 12 C 1.505482 2.461574 2.623934 2.469116 3.405985 13 H 2.129741 2.696164 2.995664 3.415277 4.231416 14 H 2.129449 2.669568 2.360001 2.699166 3.670493 15 H 2.122058 3.409364 3.612092 2.680809 3.686003 16 H 2.119215 1.096005 1.795783 3.405918 3.668125 17 H 3.163318 1.948889 2.555160 3.745268 3.332994 18 O 2.338899 1.384698 2.077675 2.783506 2.394194 6 7 8 9 10 6 H 0.000000 7 H 1.787267 0.000000 8 C 2.666822 3.411020 0.000000 9 H 3.658771 4.231397 1.090673 0.000000 10 H 2.410644 3.660048 1.089811 1.785815 0.000000 11 H 3.012457 3.694997 1.087752 1.787877 1.792124 12 C 2.711719 2.661390 2.469172 2.674214 2.700936 13 H 3.694512 3.668136 2.683138 2.424238 3.035347 14 H 3.077837 2.428670 3.414223 3.668228 3.695930 15 H 2.464134 2.976909 2.700293 3.024534 2.472688 16 H 4.220843 3.681402 2.690399 2.457920 3.679586 17 H 4.717673 4.079012 3.484925 3.644683 4.525856 18 O 3.756531 3.181074 2.805764 3.199313 3.780426 11 12 13 14 15 11 H 0.000000 12 C 3.405049 0.000000 13 H 3.666046 1.090578 0.000000 14 H 4.227957 1.090504 1.788981 0.000000 15 H 3.693417 1.089946 1.784171 1.783524 0.000000 16 H 3.025175 2.637306 2.403913 2.965782 3.640374 17 H 3.049861 4.360936 4.476780 4.607998 5.232302 18 O 2.430012 3.655781 3.954868 3.929014 4.450307 16 17 18 16 H 0.000000 17 H 2.248995 0.000000 18 O 2.086022 0.967242 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 7 0 -0.389077 0.002230 -0.005946 2 6 0 0.882683 -0.810167 0.227930 3 1 0 0.809384 -1.191914 1.254311 4 6 0 -0.433185 1.147297 0.981163 5 1 0 0.465185 1.748334 0.856336 6 1 0 -1.326289 1.739281 0.782306 7 1 0 -0.472605 0.736359 1.990484 8 6 0 -0.397535 0.546024 -1.414394 9 1 0 -0.388862 -0.291160 -2.113405 10 1 0 -1.303505 1.136024 -1.551525 11 1 0 0.488431 1.161954 -1.551871 12 6 0 -1.577202 -0.898168 0.204095 13 1 0 -1.545302 -1.709750 -0.523695 14 1 0 -1.547876 -1.299548 1.217621 15 1 0 -2.486349 -0.313154 0.065556 16 1 0 0.857365 -1.643943 -0.482987 17 1 0 2.735585 -0.430600 -0.242016 18 8 0 1.948726 0.054075 0.043467 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5718388 2.7253163 2.7187762 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 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. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 285.8392461915 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 150 RedAO= T NBF= 150 NBsUse= 150 1.00D-06 NBFU= 150 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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=66092252. SCF Done: E(RB3LYP) = -289.393408937 A.U. after 8 cycles Convg = 0.6780D-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 7 0.000173724 0.000162444 0.000155378 2 6 0.000017431 -0.000313105 -0.000276774 3 1 -0.000010467 0.000071508 -0.000106055 4 6 -0.000075331 -0.000035853 0.000009352 5 1 -0.000076668 0.000097036 -0.000166713 6 1 0.000020722 0.000002847 -0.000002679 7 1 0.000013495 0.000006982 -0.000003890 8 6 -0.000074249 -0.000016214 -0.000030148 9 1 0.000004244 -0.000006629 -0.000002065 10 1 0.000005634 -0.000012087 0.000002689 11 1 0.000025920 -0.000030217 0.000012389 12 6 -0.000014583 -0.000051650 -0.000071517 13 1 -0.000001806 0.000003779 0.000007905 14 1 0.000000263 0.000006102 0.000009456 15 1 0.000000674 0.000003382 0.000001762 16 1 0.000001003 -0.000057356 0.000002101 17 1 -0.000525483 -0.000057058 -0.000468622 18 8 0.000515477 0.000226089 0.000927430 ------------------------------------------------------------------- Cartesian Forces: Max 0.000927430 RMS 0.000193366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000407865 RMS 0.000078103 Search for a local minimum. Step number 18 out of a maximum of 95 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 8 9 10 11 12 13 14 15 16 17 18 DE= 1.06D-06 DEPred=-1.45D-06 R=-7.33D-01 Trust test=-7.33D-01 RLast= 1.10D-02 DXMaxT set to 5.76D-01 ITU= -1 1 0 1 1 1 1 1 1 1 1 0 -1 1 1 0 1 0 Eigenvalues --- 0.00233 0.00249 0.00279 0.00630 0.01465 Eigenvalues --- 0.04875 0.04998 0.05240 0.05779 0.05854 Eigenvalues --- 0.05883 0.05900 0.05910 0.06202 0.06661 Eigenvalues --- 0.08110 0.09912 0.14515 0.14862 0.15491 Eigenvalues --- 0.15988 0.15999 0.16000 0.16012 0.16017 Eigenvalues --- 0.16098 0.16145 0.16630 0.17686 0.19124 Eigenvalues --- 0.23534 0.31447 0.31943 0.33428 0.34481 Eigenvalues --- 0.34782 0.34787 0.34789 0.34792 0.34802 Eigenvalues --- 0.34843 0.34908 0.35030 0.35339 0.36495 Eigenvalues --- 0.37200 0.47171 1.30592 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-7.84843351D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.46226 -0.25712 -0.21848 0.00000 0.01334 Iteration 1 RMS(Cart)= 0.00105014 RMS(Int)= 0.00000302 Iteration 2 RMS(Cart)= 0.00000414 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88582 -0.00012 0.00054 0.00057 0.00111 2.88693 R2 2.85812 0.00001 -0.00017 -0.00003 -0.00020 2.85792 R3 2.85312 0.00000 -0.00023 -0.00010 -0.00032 2.85280 R4 2.84495 0.00004 -0.00015 -0.00008 -0.00024 2.84471 R5 2.07402 -0.00010 -0.00005 -0.00009 -0.00014 2.07388 R6 2.07115 -0.00004 -0.00020 -0.00005 -0.00025 2.07090 R7 2.61670 0.00041 0.00050 -0.00013 0.00037 2.61708 R8 2.05615 -0.00004 0.00004 -0.00002 0.00002 2.05618 R9 2.05939 -0.00001 0.00003 0.00000 0.00003 2.05942 R10 2.06071 0.00000 -0.00001 -0.00001 -0.00001 2.06070 R11 2.06107 0.00000 -0.00003 0.00002 -0.00001 2.06107 R12 2.05944 0.00000 0.00004 0.00002 0.00005 2.05950 R13 2.05555 -0.00003 0.00004 -0.00003 0.00001 2.05556 R14 2.06089 0.00000 0.00003 0.00000 0.00003 2.06093 R15 2.06075 0.00000 0.00000 0.00003 0.00003 2.06078 R16 2.05970 0.00000 0.00003 0.00001 0.00004 2.05974 R17 1.82782 -0.00041 0.00076 0.00031 0.00107 1.82889 A1 1.90402 0.00003 -0.00031 0.00003 -0.00028 1.90374 A2 1.91680 0.00001 -0.00015 0.00015 0.00001 1.91681 A3 1.89410 0.00000 -0.00024 -0.00009 -0.00034 1.89376 A4 1.91345 -0.00002 0.00020 0.00000 0.00020 1.91366 A5 1.91636 -0.00001 0.00022 -0.00003 0.00018 1.91655 A6 1.91893 0.00000 0.00027 -0.00005 0.00022 1.91915 A7 1.84693 -0.00002 0.00008 -0.00004 0.00003 1.84697 A8 1.86098 -0.00007 0.00038 -0.00024 0.00014 1.86112 A9 1.86368 0.00016 -0.00031 0.00041 0.00010 1.86377 A10 1.91819 -0.00003 0.00081 -0.00023 0.00058 1.91877 A11 1.97478 -0.00001 -0.00069 0.00015 -0.00055 1.97424 A12 1.98907 -0.00004 -0.00021 -0.00005 -0.00027 1.98880 A13 1.89574 -0.00002 -0.00003 0.00001 -0.00002 1.89573 A14 1.89238 -0.00002 0.00011 0.00001 0.00012 1.89250 A15 1.89635 -0.00001 0.00012 0.00003 0.00015 1.89650 A16 1.93440 0.00002 -0.00016 -0.00001 -0.00017 1.93423 A17 1.92218 0.00002 0.00002 0.00002 0.00004 1.92222 A18 1.92194 0.00001 -0.00006 -0.00005 -0.00012 1.92182 A19 1.89797 -0.00001 0.00020 0.00006 0.00026 1.89823 A20 1.89339 0.00000 0.00008 0.00006 0.00014 1.89354 A21 1.89366 -0.00004 0.00013 -0.00006 0.00007 1.89373 A22 1.91933 0.00001 -0.00013 -0.00005 -0.00018 1.91915 A23 1.92534 0.00002 -0.00006 0.00001 -0.00005 1.92528 A24 1.93333 0.00002 -0.00022 -0.00001 -0.00023 1.93310 A25 1.90592 -0.00001 0.00021 0.00004 0.00025 1.90617 A26 1.90560 -0.00002 0.00013 -0.00002 0.00011 1.90570 A27 1.89604 0.00001 0.00002 0.00005 0.00006 1.89611 A28 1.92361 0.00001 -0.00006 -0.00003 -0.00009 1.92352 A29 1.91665 0.00001 -0.00013 -0.00001 -0.00013 1.91652 A30 1.91572 0.00001 -0.00016 -0.00003 -0.00019 1.91553 A31 4.34397 -0.00012 -0.00003 0.00085 0.00082 4.34478 A32 2.91428 0.00030 0.00389 0.00669 0.01058 2.92486 D1 1.06797 0.00004 -0.00049 -0.00053 -0.00102 1.06696 D2 3.10992 -0.00003 0.00065 -0.00092 -0.00027 3.10966 D3 -1.04056 -0.00003 0.00043 -0.00088 -0.00045 -1.04100 D4 -3.11766 0.00004 -0.00052 -0.00042 -0.00094 -3.11860 D5 -1.07571 -0.00003 0.00062 -0.00081 -0.00019 -1.07590 D6 1.05700 -0.00003 0.00040 -0.00077 -0.00037 1.05663 D7 -1.01952 0.00004 -0.00043 -0.00044 -0.00088 -1.02039 D8 1.02243 -0.00003 0.00071 -0.00083 -0.00013 1.02231 D9 -3.12805 -0.00003 0.00049 -0.00080 -0.00031 -3.12835 D10 1.00433 0.00000 -0.00043 -0.00048 -0.00091 1.00343 D11 3.10776 0.00001 -0.00057 -0.00048 -0.00105 3.10671 D12 -1.08667 0.00000 -0.00051 -0.00052 -0.00104 -1.08770 D13 -1.09528 -0.00001 -0.00018 -0.00068 -0.00086 -1.09614 D14 1.00814 -0.00001 -0.00033 -0.00068 -0.00101 1.00714 D15 3.09691 -0.00001 -0.00027 -0.00072 -0.00099 3.09592 D16 3.07799 0.00001 -0.00078 -0.00059 -0.00138 3.07661 D17 -1.10178 0.00001 -0.00093 -0.00059 -0.00152 -1.10330 D18 0.98699 0.00001 -0.00087 -0.00064 -0.00151 0.98548 D19 1.07245 -0.00001 -0.00040 -0.00088 -0.00128 1.07117 D20 -3.12360 -0.00001 -0.00038 -0.00087 -0.00126 -3.12485 D21 -1.02209 -0.00001 -0.00052 -0.00088 -0.00140 -1.02350 D22 -3.11892 0.00002 -0.00074 -0.00075 -0.00150 -3.12042 D23 -1.03178 0.00002 -0.00073 -0.00075 -0.00148 -1.03325 D24 1.06972 0.00002 -0.00086 -0.00076 -0.00162 1.06810 D25 -1.01056 -0.00001 -0.00017 -0.00083 -0.00100 -1.01156 D26 1.07659 -0.00001 -0.00016 -0.00082 -0.00098 1.07561 D27 -3.10509 -0.00001 -0.00029 -0.00084 -0.00113 -3.10622 D28 -1.07939 0.00001 -0.00119 0.00018 -0.00101 -1.08040 D29 1.02493 0.00000 -0.00106 0.00016 -0.00090 1.02402 D30 3.11370 0.00001 -0.00117 0.00014 -0.00103 3.11267 D31 3.12405 -0.00001 -0.00080 0.00022 -0.00057 3.12347 D32 -1.05483 -0.00002 -0.00067 0.00020 -0.00047 -1.05529 D33 1.03395 -0.00002 -0.00077 0.00018 -0.00059 1.03336 D34 1.01743 0.00002 -0.00136 0.00028 -0.00108 1.01635 D35 3.12174 0.00001 -0.00123 0.00026 -0.00097 3.12077 D36 -1.07267 0.00002 -0.00134 0.00024 -0.00110 -1.07377 Item Value Threshold Converged? Maximum Force 0.000408 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.004357 0.001800 NO RMS Displacement 0.001052 0.001200 YES Predicted change in Energy=-1.349142D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.023815 -0.039078 -0.020520 2 6 0 0.825550 0.831056 0.904306 3 1 0 1.442427 0.135055 1.486921 4 6 0 -0.897065 -0.945565 0.817876 5 1 0 -1.506684 -0.329445 1.475660 6 1 0 -1.523450 -1.535542 0.149125 7 1 0 -0.255094 -1.601722 1.406496 8 6 0 -0.890954 0.835920 -0.893128 9 1 0 -0.247134 1.467582 -1.506363 10 1 0 -1.498768 0.194149 -1.530655 11 1 0 -1.519972 1.448488 -0.251013 12 6 0 0.897035 -0.866835 -0.876648 13 1 0 1.508846 -0.204469 -1.490126 14 1 0 1.531577 -1.477749 -0.233708 15 1 0 0.293222 -1.510084 -1.516702 16 1 0 1.463453 1.445286 0.258751 17 1 0 0.349261 2.396537 1.963888 18 8 0 -0.054148 1.562181 1.685027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.527696 0.000000 3 H 2.110110 1.097449 0.000000 4 C 1.512347 2.476137 2.662439 0.000000 5 H 2.126446 2.666932 2.985489 1.088081 0.000000 6 H 2.125345 3.418901 3.657460 1.089797 1.792943 7 H 2.128784 2.708947 2.429905 1.090477 1.786043 8 C 1.509634 2.485392 3.405952 2.470073 2.710785 9 H 2.127821 2.714247 3.686460 3.412883 3.702464 10 H 2.123768 3.425951 4.214248 2.678916 3.051581 11 H 2.122373 2.686532 3.677136 2.694815 2.478432 12 C 1.505357 2.461654 2.624441 2.469089 3.405878 13 H 2.129822 2.696759 2.997082 3.415333 4.231422 14 H 2.129428 2.669106 2.360010 2.699509 3.670364 15 H 2.122011 3.409632 3.612327 2.680619 3.686164 16 H 2.119739 1.095874 1.795981 3.406000 3.667732 17 H 3.163745 1.949435 2.556719 3.746508 3.333749 18 O 2.339625 1.384897 2.077420 2.784107 2.394149 6 7 8 9 10 6 H 0.000000 7 H 1.787201 0.000000 8 C 2.666491 3.410965 0.000000 9 H 3.659013 4.231481 1.090669 0.000000 10 H 2.411245 3.660428 1.089839 1.785724 0.000000 11 H 3.010741 3.694731 1.087757 1.787843 1.792010 12 C 2.712587 2.660865 2.469119 2.674914 2.700609 13 H 3.695094 3.667999 2.682882 2.424764 3.034185 14 H 3.079462 2.428545 3.414169 3.668573 3.695985 15 H 2.464939 2.975590 2.700899 3.026316 2.473021 16 H 4.221249 3.681708 2.690982 2.458095 3.679956 17 H 4.718226 4.081912 3.483705 3.641605 4.525214 18 O 3.756825 3.182490 2.806169 3.198619 3.781409 11 12 13 14 15 11 H 0.000000 12 C 3.405005 0.000000 13 H 3.666252 1.090595 0.000000 14 H 4.227897 1.090518 1.788951 0.000000 15 H 3.693615 1.089968 1.784119 1.783436 0.000000 16 H 3.026664 2.637397 2.404646 2.965011 3.640864 17 H 3.049363 4.360997 4.476615 4.608404 5.232527 18 O 2.431012 3.656097 3.955452 3.929026 4.450905 16 17 18 16 H 0.000000 17 H 2.248064 0.000000 18 O 2.085915 0.967808 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 7 0 -0.389406 0.002401 -0.006049 2 6 0 0.882905 -0.811076 0.224900 3 1 0 0.809809 -1.196383 1.249883 4 6 0 -0.433740 1.142971 0.986084 5 1 0 0.465111 1.744027 0.864763 6 1 0 -1.326218 1.736543 0.789076 7 1 0 -0.474461 0.727681 1.993565 8 6 0 -0.397473 0.552132 -1.412010 9 1 0 -0.387094 -0.281860 -2.114796 10 1 0 -1.304111 1.141539 -1.547500 11 1 0 0.487673 1.169976 -1.546168 12 6 0 -1.577038 -0.899382 0.199910 13 1 0 -1.545349 -1.707416 -0.531850 14 1 0 -1.547349 -1.305792 1.211434 15 1 0 -2.486498 -0.314043 0.064665 16 1 0 0.858028 -1.641884 -0.489299 17 1 0 2.735473 -0.429356 -0.246880 18 8 0 1.949113 0.054037 0.044018 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5714666 2.7247885 2.7182050 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 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. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 285.8185800312 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 150 RedAO= T NBF= 150 NBsUse= 150 1.00D-06 NBFU= 150 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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=66092252. SCF Done: E(RB3LYP) = -289.393411824 A.U. after 7 cycles Convg = 0.9473D-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 7 0.000386580 0.000296952 0.000320102 2 6 -0.000263085 -0.000263130 -0.000204288 3 1 0.000020247 0.000034203 -0.000145768 4 6 -0.000130927 -0.000059180 0.000001037 5 1 -0.000073938 0.000095659 -0.000158726 6 1 0.000030809 0.000006554 -0.000012168 7 1 0.000025273 0.000015862 0.000001254 8 6 -0.000147875 0.000002495 -0.000062250 9 1 0.000027500 -0.000014018 0.000005995 10 1 0.000019235 -0.000021808 0.000017802 11 1 0.000038683 -0.000018398 0.000016683 12 6 0.000003912 -0.000128768 -0.000138091 13 1 -0.000021539 0.000018776 0.000028860 14 1 -0.000010461 0.000018376 0.000015919 15 1 -0.000002501 0.000012267 0.000004985 16 1 0.000047279 -0.000071769 -0.000053561 17 1 -0.000760375 -0.000544198 -0.000643311 18 8 0.000811183 0.000620124 0.001005527 ------------------------------------------------------------------- Cartesian Forces: Max 0.001005527 RMS 0.000273045 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000974379 RMS 0.000124702 Search for a local minimum. Step number 19 out of a maximum of 95 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 8 9 10 11 12 13 14 15 16 17 18 19 DE= -2.89D-06 DEPred=-1.35D-06 R= 2.14D+00 SS= 1.41D+00 RLast= 1.24D-02 DXNew= 9.6850D-01 3.7334D-02 Trust test= 2.14D+00 RLast= 1.24D-02 DXMaxT set to 5.76D-01 ITU= 1 -1 1 0 1 1 1 1 1 1 1 1 0 -1 1 1 0 1 0 Eigenvalues --- 0.00230 0.00250 0.00284 0.00605 0.00704 Eigenvalues --- 0.04747 0.04992 0.05266 0.05774 0.05854 Eigenvalues --- 0.05882 0.05899 0.05909 0.06191 0.06626 Eigenvalues --- 0.07824 0.09833 0.14554 0.14843 0.15304 Eigenvalues --- 0.15985 0.15999 0.16000 0.16007 0.16022 Eigenvalues --- 0.16097 0.16145 0.16396 0.17770 0.19392 Eigenvalues --- 0.24730 0.31443 0.31917 0.33439 0.34435 Eigenvalues --- 0.34779 0.34787 0.34790 0.34791 0.34805 Eigenvalues --- 0.34844 0.34873 0.35008 0.35178 0.35840 Eigenvalues --- 0.37200 0.45803 1.80806 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-1.37599587D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.86430 -0.48438 -0.42283 -0.00876 0.05167 Iteration 1 RMS(Cart)= 0.00154710 RMS(Int)= 0.00000826 Iteration 2 RMS(Cart)= 0.00001272 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88693 -0.00033 0.00091 0.00043 0.00134 2.88827 R2 2.85792 0.00003 -0.00013 -0.00011 -0.00024 2.85768 R3 2.85280 0.00002 -0.00028 -0.00018 -0.00047 2.85233 R4 2.84471 0.00008 -0.00019 -0.00003 -0.00022 2.84449 R5 2.07388 -0.00008 -0.00016 -0.00003 -0.00019 2.07369 R6 2.07090 0.00001 -0.00028 0.00000 -0.00028 2.07062 R7 2.61708 0.00026 0.00062 -0.00035 0.00027 2.61734 R8 2.05618 -0.00004 0.00002 0.00002 0.00004 2.05622 R9 2.05942 -0.00001 0.00003 0.00001 0.00004 2.05946 R10 2.06070 0.00000 -0.00001 0.00001 -0.00001 2.06070 R11 2.06107 0.00001 -0.00003 0.00003 0.00000 2.06107 R12 2.05950 -0.00001 0.00005 0.00001 0.00005 2.05955 R13 2.05556 -0.00002 0.00000 0.00002 0.00002 2.05558 R14 2.06093 -0.00002 0.00004 -0.00001 0.00002 2.06095 R15 2.06078 -0.00001 0.00002 0.00000 0.00002 2.06080 R16 2.05974 -0.00001 0.00003 0.00001 0.00005 2.05979 R17 1.82889 -0.00097 0.00139 0.00009 0.00148 1.83037 A1 1.90374 0.00003 -0.00022 -0.00013 -0.00035 1.90339 A2 1.91681 0.00000 0.00001 -0.00008 -0.00007 1.91674 A3 1.89376 0.00002 -0.00038 0.00017 -0.00021 1.89355 A4 1.91366 -0.00002 0.00021 -0.00006 0.00015 1.91381 A5 1.91655 -0.00002 0.00018 0.00004 0.00022 1.91676 A6 1.91915 -0.00001 0.00019 0.00006 0.00025 1.91940 A7 1.84697 -0.00006 0.00004 -0.00038 -0.00035 1.84662 A8 1.86112 -0.00010 0.00023 -0.00037 -0.00014 1.86098 A9 1.86377 0.00011 0.00008 0.00024 0.00032 1.86409 A10 1.91877 -0.00002 0.00071 -0.00002 0.00068 1.91946 A11 1.97424 0.00005 -0.00075 0.00021 -0.00053 1.97370 A12 1.98880 0.00001 -0.00025 0.00024 -0.00001 1.98880 A13 1.89573 -0.00001 0.00004 0.00001 0.00004 1.89577 A14 1.89250 -0.00004 0.00008 0.00007 0.00015 1.89265 A15 1.89650 -0.00003 0.00019 -0.00003 0.00015 1.89665 A16 1.93423 0.00003 -0.00019 -0.00001 -0.00021 1.93403 A17 1.92222 0.00001 0.00003 0.00000 0.00004 1.92226 A18 1.92182 0.00003 -0.00013 -0.00003 -0.00017 1.92165 A19 1.89823 -0.00004 0.00025 0.00000 0.00025 1.89848 A20 1.89354 -0.00002 0.00010 0.00004 0.00015 1.89368 A21 1.89373 -0.00004 0.00022 -0.00002 0.00020 1.89393 A22 1.91915 0.00003 -0.00022 -0.00001 -0.00023 1.91892 A23 1.92528 0.00003 -0.00010 0.00000 -0.00009 1.92519 A24 1.93310 0.00004 -0.00024 -0.00001 -0.00025 1.93285 A25 1.90617 -0.00005 0.00022 -0.00005 0.00017 1.90633 A26 1.90570 -0.00003 0.00011 0.00001 0.00012 1.90582 A27 1.89611 0.00001 0.00006 0.00012 0.00017 1.89628 A28 1.92352 0.00003 -0.00010 -0.00001 -0.00011 1.92341 A29 1.91652 0.00002 -0.00012 -0.00003 -0.00015 1.91637 A30 1.91553 0.00002 -0.00016 -0.00003 -0.00020 1.91533 A31 4.34478 -0.00011 0.00051 0.00005 0.00056 4.34534 A32 2.92486 0.00030 0.01125 0.01041 0.02165 2.94651 D1 1.06696 0.00006 -0.00140 0.00034 -0.00107 1.06589 D2 3.10966 -0.00005 -0.00047 -0.00005 -0.00052 3.10914 D3 -1.04100 -0.00003 -0.00060 0.00017 -0.00043 -1.04143 D4 -3.11860 0.00005 -0.00127 0.00014 -0.00114 -3.11973 D5 -1.07590 -0.00005 -0.00034 -0.00024 -0.00059 -1.07648 D6 1.05663 -0.00003 -0.00047 -0.00003 -0.00050 1.05613 D7 -1.02039 0.00005 -0.00127 0.00027 -0.00100 -1.02139 D8 1.02231 -0.00005 -0.00033 -0.00011 -0.00045 1.02186 D9 -3.12835 -0.00003 -0.00046 0.00010 -0.00036 -3.12871 D10 1.00343 -0.00001 -0.00092 -0.00058 -0.00150 1.00192 D11 3.10671 0.00000 -0.00109 -0.00055 -0.00164 3.10507 D12 -1.08770 -0.00001 -0.00110 -0.00057 -0.00166 -1.08936 D13 -1.09614 -0.00002 -0.00093 -0.00037 -0.00130 -1.09744 D14 1.00714 -0.00001 -0.00109 -0.00034 -0.00143 1.00571 D15 3.09592 -0.00001 -0.00110 -0.00036 -0.00146 3.09446 D16 3.07661 0.00002 -0.00141 -0.00043 -0.00184 3.07477 D17 -1.10330 0.00003 -0.00158 -0.00040 -0.00198 -1.10527 D18 0.98548 0.00002 -0.00158 -0.00042 -0.00200 0.98348 D19 1.07117 0.00000 -0.00063 0.00001 -0.00062 1.07054 D20 -3.12485 -0.00001 -0.00070 0.00002 -0.00068 -3.12553 D21 -1.02350 0.00001 -0.00079 0.00002 -0.00078 -1.02427 D22 -3.12042 0.00003 -0.00077 -0.00023 -0.00100 -3.12142 D23 -1.03325 0.00002 -0.00083 -0.00022 -0.00106 -1.03431 D24 1.06810 0.00003 -0.00093 -0.00023 -0.00115 1.06695 D25 -1.01156 -0.00002 -0.00030 -0.00018 -0.00048 -1.01204 D26 1.07561 -0.00002 -0.00036 -0.00017 -0.00053 1.07508 D27 -3.10622 -0.00001 -0.00045 -0.00018 -0.00063 -3.10685 D28 -1.08040 0.00002 -0.00145 -0.00004 -0.00149 -1.08188 D29 1.02402 0.00001 -0.00137 -0.00008 -0.00144 1.02258 D30 3.11267 0.00002 -0.00147 -0.00004 -0.00151 3.11116 D31 3.12347 -0.00002 -0.00106 0.00000 -0.00106 3.12241 D32 -1.05529 -0.00003 -0.00098 -0.00004 -0.00102 -1.05631 D33 1.03336 -0.00002 -0.00108 -0.00001 -0.00108 1.03227 D34 1.01635 0.00002 -0.00155 0.00001 -0.00155 1.01481 D35 3.12077 0.00001 -0.00147 -0.00003 -0.00150 3.11927 D36 -1.07377 0.00002 -0.00157 0.00000 -0.00157 -1.07534 Item Value Threshold Converged? Maximum Force 0.000974 0.000450 NO RMS Force 0.000125 0.000300 YES Maximum Displacement 0.007135 0.001800 NO RMS Displacement 0.001549 0.001200 NO Predicted change in Energy=-2.265623D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.023903 -0.039442 -0.020636 2 6 0 0.825921 0.830566 0.905059 3 1 0 1.441645 0.133937 1.487953 4 6 0 -0.897050 -0.945893 0.817676 5 1 0 -1.505389 -0.329904 1.476804 6 1 0 -1.524911 -1.534541 0.149105 7 1 0 -0.255219 -1.603475 1.404849 8 6 0 -0.890758 0.835999 -0.892653 9 1 0 -0.247063 1.468459 -1.505195 10 1 0 -1.498232 0.194774 -1.531103 11 1 0 -1.520361 1.447847 -0.250408 12 6 0 0.897063 -0.866822 -0.876800 13 1 0 1.508081 -0.204409 -1.491039 14 1 0 1.532498 -1.476987 -0.234012 15 1 0 0.293551 -1.510987 -1.516262 16 1 0 1.464184 1.444461 0.259791 17 1 0 0.347703 2.400036 1.960112 18 8 0 -0.053474 1.562147 1.685947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.528406 0.000000 3 H 2.110386 1.097348 0.000000 4 C 1.512219 2.476302 2.661729 0.000000 5 H 2.126381 2.666194 2.983334 1.088103 0.000000 6 H 2.125361 3.419300 3.657429 1.089818 1.792851 7 H 2.128782 2.709836 2.429990 1.090475 1.786082 8 C 1.509386 2.485716 3.405918 2.469899 2.711351 9 H 2.127788 2.714319 3.686681 3.412816 3.702676 10 H 2.123680 3.426486 4.214413 2.679422 3.053333 11 H 2.122312 2.687225 3.677191 2.694310 2.478686 12 C 1.505242 2.461952 2.624908 2.469078 3.405805 13 H 2.129853 2.697739 2.998880 3.415351 4.231411 14 H 2.129424 2.668620 2.359765 2.700151 3.670347 15 H 2.122055 3.410144 3.612367 2.680323 3.686406 16 H 2.120144 1.095727 1.796208 3.405944 3.667132 17 H 3.164255 1.950658 2.560244 3.748308 3.334683 18 O 2.340596 1.385039 2.077105 2.784920 2.394088 6 7 8 9 10 6 H 0.000000 7 H 1.787111 0.000000 8 C 2.665871 3.410786 0.000000 9 H 3.658909 4.231454 1.090669 0.000000 10 H 2.411294 3.660410 1.089868 1.785601 0.000000 11 H 3.009031 3.694730 1.087767 1.787793 1.791887 12 C 2.713722 2.660138 2.469039 2.675340 2.700470 13 H 3.695722 3.667803 2.682339 2.424710 3.032964 14 H 3.081857 2.428538 3.414071 3.668568 3.696289 15 H 2.465929 2.973650 2.701818 3.028116 2.473930 16 H 4.221539 3.682040 2.691487 2.458478 3.680343 17 H 4.718827 4.086555 3.481130 3.637298 4.523189 18 O 3.757191 3.184475 2.806691 3.198381 3.782386 11 12 13 14 15 11 H 0.000000 12 C 3.404996 0.000000 13 H 3.666139 1.090607 0.000000 14 H 4.227868 1.090529 1.788901 0.000000 15 H 3.694233 1.089994 1.784059 1.783342 0.000000 16 H 3.027841 2.637327 2.405432 2.963674 3.641348 17 H 3.046757 4.361448 4.476612 4.609689 5.232993 18 O 2.431932 3.656649 3.956313 3.929107 4.451822 16 17 18 16 H 0.000000 17 H 2.247387 0.000000 18 O 2.085919 0.968591 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 7 0 -0.389803 0.002537 -0.006188 2 6 0 0.883165 -0.810854 0.226135 3 1 0 0.809791 -1.194323 1.251680 4 6 0 -0.434477 1.143540 0.985236 5 1 0 0.465143 1.743697 0.864975 6 1 0 -1.325988 1.738080 0.786657 7 1 0 -0.477254 0.728940 1.992913 8 6 0 -0.397099 0.551221 -1.412296 9 1 0 -0.385443 -0.283060 -2.114718 10 1 0 -1.304102 1.139808 -1.549136 11 1 0 0.487531 1.169863 -1.546268 12 6 0 -1.577050 -0.899528 0.199906 13 1 0 -1.545650 -1.707337 -0.532134 14 1 0 -1.546965 -1.306379 1.211253 15 1 0 -2.486826 -0.314474 0.065349 16 1 0 0.858480 -1.642315 -0.487083 17 1 0 2.735289 -0.428617 -0.251984 18 8 0 1.949673 0.054010 0.044741 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5713323 2.7240289 2.7174160 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 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. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 285.7939615294 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 150 RedAO= T NBF= 150 NBsUse= 150 1.00D-06 NBFU= 150 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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=66092252. SCF Done: E(RB3LYP) = -289.393415027 A.U. after 7 cycles Convg = 0.9525D-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 7 0.000546953 0.000439725 0.000504771 2 6 -0.000522745 -0.000215469 -0.000162227 3 1 0.000066855 0.000020168 -0.000156590 4 6 -0.000187572 -0.000105446 0.000004720 5 1 -0.000064505 0.000101307 -0.000163008 6 1 0.000042882 0.000012563 -0.000019450 7 1 0.000035607 0.000027376 0.000006462 8 6 -0.000226219 0.000032890 -0.000138111 9 1 0.000046439 -0.000017139 0.000013743 10 1 0.000029423 -0.000027886 0.000030909 11 1 0.000052855 -0.000023166 0.000033233 12 6 0.000025160 -0.000180805 -0.000193579 13 1 -0.000030396 0.000029077 0.000042996 14 1 -0.000019884 0.000026672 0.000026668 15 1 -0.000012713 0.000026764 0.000014080 16 1 0.000107974 -0.000063698 -0.000079688 17 1 -0.001025191 -0.001252199 -0.000923237 18 8 0.001135077 0.001169267 0.001158308 ------------------------------------------------------------------- Cartesian Forces: Max 0.001252199 RMS 0.000405140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001772125 RMS 0.000207054 Search for a local minimum. Step number 20 out of a maximum of 95 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 8 9 10 11 12 13 14 15 16 17 18 19 20 DE= -3.20D-06 DEPred=-2.27D-06 R= 1.41D+00 SS= 1.41D+00 RLast= 2.30D-02 DXNew= 9.6850D-01 6.8938D-02 Trust test= 1.41D+00 RLast= 2.30D-02 DXMaxT set to 5.76D-01 ITU= 1 1 -1 1 0 1 1 1 1 1 1 1 1 0 -1 1 1 0 1 0 Eigenvalues --- 0.00196 0.00250 0.00285 0.00343 0.00611 Eigenvalues --- 0.04733 0.04968 0.05271 0.05767 0.05851 Eigenvalues --- 0.05881 0.05900 0.05912 0.06108 0.06467 Eigenvalues --- 0.07727 0.10162 0.14567 0.14765 0.14993 Eigenvalues --- 0.15987 0.16000 0.16000 0.16010 0.16038 Eigenvalues --- 0.16094 0.16146 0.16426 0.17507 0.19408 Eigenvalues --- 0.23431 0.31422 0.31906 0.33407 0.34408 Eigenvalues --- 0.34772 0.34786 0.34789 0.34792 0.34805 Eigenvalues --- 0.34860 0.34894 0.34991 0.35088 0.35342 Eigenvalues --- 0.37048 0.48669 2.21767 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-2.97925057D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.53065 -1.25724 -0.55765 0.24540 0.03884 Iteration 1 RMS(Cart)= 0.00355791 RMS(Int)= 0.00005398 Iteration 2 RMS(Cart)= 0.00008447 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88827 -0.00052 0.00198 0.00047 0.00245 2.89072 R2 2.85768 0.00006 -0.00035 -0.00008 -0.00044 2.85724 R3 2.85233 0.00007 -0.00068 -0.00019 -0.00087 2.85146 R4 2.84449 0.00009 -0.00028 -0.00008 -0.00036 2.84413 R5 2.07369 -0.00006 -0.00030 -0.00011 -0.00042 2.07327 R6 2.07062 0.00007 -0.00040 -0.00004 -0.00045 2.07018 R7 2.61734 0.00007 0.00036 -0.00010 0.00025 2.61760 R8 2.05622 -0.00004 0.00005 0.00000 0.00005 2.05626 R9 2.05946 -0.00001 0.00005 0.00001 0.00006 2.05952 R10 2.06070 0.00000 -0.00001 0.00001 -0.00001 2.06069 R11 2.06107 0.00001 0.00001 0.00000 0.00001 2.06108 R12 2.05955 -0.00002 0.00008 0.00000 0.00008 2.05963 R13 2.05558 -0.00002 0.00002 -0.00001 0.00001 2.05559 R14 2.06095 -0.00002 0.00003 0.00001 0.00004 2.06099 R15 2.06080 -0.00001 0.00004 -0.00001 0.00003 2.06083 R16 2.05979 -0.00002 0.00007 0.00001 0.00008 2.05987 R17 1.83037 -0.00177 0.00222 0.00002 0.00224 1.83261 A1 1.90339 0.00004 -0.00050 -0.00011 -0.00060 1.90279 A2 1.91674 -0.00001 -0.00002 0.00002 -0.00001 1.91674 A3 1.89355 0.00003 -0.00025 0.00005 -0.00021 1.89334 A4 1.91381 -0.00002 0.00014 -0.00002 0.00012 1.91393 A5 1.91676 -0.00003 0.00027 0.00002 0.00029 1.91705 A6 1.91940 -0.00002 0.00034 0.00005 0.00039 1.91979 A7 1.84662 -0.00005 -0.00051 -0.00053 -0.00103 1.84559 A8 1.86098 -0.00009 -0.00028 -0.00016 -0.00044 1.86054 A9 1.86409 0.00003 0.00065 0.00031 0.00097 1.86506 A10 1.91946 -0.00005 0.00084 0.00002 0.00085 1.92031 A11 1.97370 0.00009 -0.00071 -0.00015 -0.00086 1.97284 A12 1.98880 0.00004 -0.00002 0.00043 0.00041 1.98921 A13 1.89577 -0.00001 0.00000 0.00001 0.00001 1.89578 A14 1.89265 -0.00005 0.00023 0.00004 0.00027 1.89293 A15 1.89665 -0.00004 0.00022 0.00005 0.00026 1.89691 A16 1.93403 0.00005 -0.00028 -0.00003 -0.00031 1.93372 A17 1.92226 0.00002 0.00009 -0.00002 0.00007 1.92233 A18 1.92165 0.00004 -0.00024 -0.00005 -0.00029 1.92137 A19 1.89848 -0.00006 0.00040 0.00007 0.00047 1.89894 A20 1.89368 -0.00004 0.00022 0.00002 0.00025 1.89393 A21 1.89393 -0.00006 0.00020 0.00008 0.00028 1.89421 A22 1.91892 0.00005 -0.00033 -0.00008 -0.00041 1.91851 A23 1.92519 0.00005 -0.00011 -0.00002 -0.00013 1.92506 A24 1.93285 0.00006 -0.00035 -0.00007 -0.00042 1.93243 A25 1.90633 -0.00007 0.00026 0.00000 0.00026 1.90660 A26 1.90582 -0.00004 0.00016 0.00001 0.00016 1.90599 A27 1.89628 -0.00001 0.00027 0.00006 0.00033 1.89661 A28 1.92341 0.00004 -0.00018 -0.00003 -0.00021 1.92320 A29 1.91637 0.00004 -0.00021 -0.00002 -0.00022 1.91615 A30 1.91533 0.00004 -0.00029 -0.00002 -0.00031 1.91502 A31 4.34534 0.00003 0.00109 0.00127 0.00236 4.34771 A32 2.94651 0.00030 0.03395 0.02063 0.05458 3.00109 D1 1.06589 0.00006 -0.00178 -0.00059 -0.00237 1.06353 D2 3.10914 -0.00005 -0.00119 -0.00090 -0.00209 3.10705 D3 -1.04143 -0.00003 -0.00102 -0.00030 -0.00132 -1.04275 D4 -3.11973 0.00006 -0.00192 -0.00067 -0.00259 -3.12233 D5 -1.07648 -0.00005 -0.00134 -0.00098 -0.00232 -1.07880 D6 1.05613 -0.00003 -0.00116 -0.00039 -0.00155 1.05458 D7 -1.02139 0.00006 -0.00167 -0.00057 -0.00224 -1.02364 D8 1.02186 -0.00006 -0.00109 -0.00088 -0.00197 1.01989 D9 -3.12871 -0.00003 -0.00091 -0.00029 -0.00120 -3.12991 D10 1.00192 -0.00002 -0.00221 -0.00041 -0.00261 0.99931 D11 3.10507 0.00000 -0.00241 -0.00041 -0.00282 3.10225 D12 -1.08936 -0.00001 -0.00244 -0.00042 -0.00286 -1.09222 D13 -1.09744 -0.00003 -0.00196 -0.00035 -0.00231 -1.09975 D14 1.00571 -0.00001 -0.00216 -0.00035 -0.00251 1.00319 D15 3.09446 -0.00001 -0.00219 -0.00036 -0.00255 3.09191 D16 3.07477 0.00002 -0.00265 -0.00041 -0.00306 3.07171 D17 -1.10527 0.00004 -0.00285 -0.00041 -0.00326 -1.10854 D18 0.98348 0.00004 -0.00288 -0.00042 -0.00330 0.98018 D19 1.07054 0.00000 -0.00141 0.00059 -0.00082 1.06973 D20 -3.12553 0.00000 -0.00144 0.00054 -0.00090 -3.12643 D21 -1.02427 0.00001 -0.00162 0.00052 -0.00110 -1.02537 D22 -3.12142 0.00003 -0.00194 0.00045 -0.00149 -3.12291 D23 -1.03431 0.00003 -0.00198 0.00041 -0.00157 -1.03588 D24 1.06695 0.00004 -0.00216 0.00039 -0.00177 1.06518 D25 -1.01204 -0.00003 -0.00129 0.00049 -0.00080 -1.01284 D26 1.07508 -0.00003 -0.00133 0.00045 -0.00088 1.07420 D27 -3.10685 -0.00002 -0.00151 0.00043 -0.00108 -3.10794 D28 -1.08188 0.00002 -0.00193 -0.00087 -0.00280 -1.08468 D29 1.02258 0.00001 -0.00189 -0.00091 -0.00280 1.01978 D30 3.11116 0.00002 -0.00199 -0.00089 -0.00288 3.10828 D31 3.12241 -0.00002 -0.00133 -0.00078 -0.00211 3.12030 D32 -1.05631 -0.00004 -0.00130 -0.00081 -0.00211 -1.05842 D33 1.03227 -0.00002 -0.00139 -0.00080 -0.00219 1.03008 D34 1.01481 0.00003 -0.00190 -0.00080 -0.00270 1.01210 D35 3.11927 0.00001 -0.00187 -0.00083 -0.00270 3.11657 D36 -1.07534 0.00003 -0.00196 -0.00081 -0.00278 -1.07812 Item Value Threshold Converged? Maximum Force 0.001772 0.000450 NO RMS Force 0.000207 0.000300 YES Maximum Displacement 0.019970 0.001800 NO RMS Displacement 0.003578 0.001200 NO Predicted change in Energy=-4.812569D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.023993 -0.040073 -0.020577 2 6 0 0.826530 0.829450 0.907075 3 1 0 1.439607 0.131187 1.490389 4 6 0 -0.897014 -0.946804 0.817148 5 1 0 -1.503187 -0.331271 1.478734 6 1 0 -1.527319 -1.532937 0.148612 7 1 0 -0.255465 -1.607029 1.401653 8 6 0 -0.890453 0.836264 -0.891291 9 1 0 -0.247081 1.470264 -1.502591 10 1 0 -1.497389 0.196099 -1.531387 11 1 0 -1.520993 1.446664 -0.248580 12 6 0 0.897120 -0.866553 -0.877116 13 1 0 1.506633 -0.203858 -1.492587 14 1 0 1.534243 -1.475454 -0.234772 15 1 0 0.294124 -1.512233 -1.515607 16 1 0 1.466263 1.442053 0.262436 17 1 0 0.344599 2.407750 1.949545 18 8 0 -0.051936 1.562247 1.688105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.529705 0.000000 3 H 2.110563 1.097127 0.000000 4 C 1.511989 2.476645 2.659909 0.000000 5 H 2.126205 2.664892 2.978933 1.088128 0.000000 6 H 2.125384 3.420050 3.656819 1.089851 1.792710 7 H 2.128772 2.711411 2.429514 1.090472 1.786144 8 C 1.508927 2.486403 3.405688 2.469441 2.712121 9 H 2.127733 2.714732 3.687271 3.412597 3.702921 10 H 2.123492 3.427510 4.214414 2.679980 3.055974 11 H 2.122117 2.688375 3.676907 2.693291 2.478908 12 C 1.505051 2.462670 2.625806 2.468985 3.405588 13 H 2.129895 2.699748 3.002481 3.415313 4.231311 14 H 2.129389 2.667818 2.359329 2.701299 3.670318 15 H 2.122161 3.411205 3.612336 2.679602 3.686608 16 H 2.120768 1.095491 1.796371 3.405792 3.666291 17 H 3.163712 1.951931 2.567606 3.751927 3.337396 18 O 2.342606 1.385173 2.076469 2.787124 2.394864 6 7 8 9 10 6 H 0.000000 7 H 1.786956 0.000000 8 C 2.664603 3.410349 0.000000 9 H 3.658510 4.231363 1.090674 0.000000 10 H 2.410987 3.660104 1.089911 1.785384 0.000000 11 H 3.005965 3.694573 1.087771 1.787723 1.791665 12 C 2.715527 2.658861 2.468847 2.676029 2.700180 13 H 3.696599 3.667492 2.681312 2.424520 3.030778 14 H 3.086008 2.428631 3.413826 3.668478 3.696767 15 H 2.467328 2.970091 2.703411 3.031230 2.475512 16 H 4.221972 3.682263 2.692986 2.460013 3.681499 17 H 4.719793 4.096183 3.473510 3.625770 4.516769 18 O 3.758584 3.188697 2.807748 3.197981 3.784287 11 12 13 14 15 11 H 0.000000 12 C 3.404895 0.000000 13 H 3.665828 1.090630 0.000000 14 H 4.227698 1.090546 1.788803 0.000000 15 H 3.695278 1.090036 1.783971 1.783196 0.000000 16 H 3.030653 2.636695 2.406399 2.960352 3.641861 17 H 3.039058 4.360774 4.474270 4.611482 5.232216 18 O 2.433565 3.657887 3.957912 3.929509 4.453757 16 17 18 16 H 0.000000 17 H 2.244335 0.000000 18 O 2.086123 0.969776 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 7 0 -0.390452 0.002699 -0.006464 2 6 0 0.883894 -0.810050 0.229077 3 1 0 0.809491 -1.189463 1.255819 4 6 0 -0.436660 1.144641 0.983457 5 1 0 0.464136 1.743503 0.865332 6 1 0 -1.326614 1.740465 0.781588 7 1 0 -0.483340 0.731437 1.991530 8 6 0 -0.395971 0.549455 -1.412839 9 1 0 -0.381686 -0.285357 -2.114590 10 1 0 -1.303643 1.136448 -1.552399 11 1 0 0.487705 1.169617 -1.546116 12 6 0 -1.576952 -0.900081 0.199407 13 1 0 -1.545573 -1.707509 -0.533089 14 1 0 -1.546437 -1.307681 1.210457 15 1 0 -2.487347 -0.315720 0.065691 16 1 0 0.859420 -1.643447 -0.481522 17 1 0 2.733251 -0.427447 -0.264405 18 8 0 1.950992 0.054059 0.046543 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5712318 2.7224940 2.7157890 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 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. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 285.7503193541 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 150 RedAO= T NBF= 150 NBsUse= 150 1.00D-06 NBFU= 150 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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=66092252. SCF Done: E(RB3LYP) = -289.393423194 A.U. after 8 cycles Convg = 0.5156D-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 7 0.000767027 0.000639821 0.000756550 2 6 -0.000926140 -0.000261717 -0.000203468 3 1 0.000150304 0.000000906 -0.000121957 4 6 -0.000258451 -0.000176100 0.000018471 5 1 -0.000064228 0.000113241 -0.000158113 6 1 0.000056458 0.000024214 -0.000026158 7 1 0.000050046 0.000045535 0.000016858 8 6 -0.000340820 0.000092854 -0.000266870 9 1 0.000077354 -0.000021232 0.000027959 10 1 0.000042458 -0.000035281 0.000049257 11 1 0.000065842 -0.000023093 0.000059331 12 6 0.000075122 -0.000249126 -0.000269162 13 1 -0.000045971 0.000043187 0.000064757 14 1 -0.000033160 0.000034797 0.000043207 15 1 -0.000030318 0.000050672 0.000030513 16 1 0.000175862 -0.000014540 -0.000092562 17 1 -0.001491331 -0.002309895 -0.001278853 18 8 0.001729946 0.002045757 0.001350240 ------------------------------------------------------------------- Cartesian Forces: Max 0.002309895 RMS 0.000628555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002971470 RMS 0.000341554 Search for a local minimum. Step number 21 out of a maximum of 95 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 9 10 11 12 13 14 15 16 17 18 19 20 21 DE= -8.17D-06 DEPred=-4.81D-06 R= 1.70D+00 SS= 1.41D+00 RLast= 5.64D-02 DXNew= 9.6850D-01 1.6928D-01 Trust test= 1.70D+00 RLast= 5.64D-02 DXMaxT set to 5.76D-01 ITU= 1 1 1 -1 1 0 1 1 1 1 1 1 1 1 0 -1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00087 0.00250 0.00268 0.00286 0.00602 Eigenvalues --- 0.04640 0.04968 0.05245 0.05763 0.05849 Eigenvalues --- 0.05878 0.05899 0.05912 0.06118 0.06379 Eigenvalues --- 0.07710 0.09460 0.14604 0.14792 0.15452 Eigenvalues --- 0.15989 0.16000 0.16001 0.16008 0.16062 Eigenvalues --- 0.16088 0.16150 0.16430 0.17752 0.19302 Eigenvalues --- 0.23533 0.31439 0.31986 0.33457 0.34146 Eigenvalues --- 0.34779 0.34786 0.34788 0.34792 0.34801 Eigenvalues --- 0.34860 0.34898 0.34999 0.35082 0.35389 Eigenvalues --- 0.36981 0.50428 2.83874 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-6.74460306D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.45699 1.92372 -2.26583 -0.62733 0.51244 Iteration 1 RMS(Cart)= 0.00772665 RMS(Int)= 0.00025915 Iteration 2 RMS(Cart)= 0.00040485 RMS(Int)= 0.00000065 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000049 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89072 -0.00083 0.00387 0.00147 0.00533 2.89606 R2 2.85724 0.00013 -0.00072 -0.00028 -0.00100 2.85625 R3 2.85146 0.00017 -0.00137 -0.00055 -0.00192 2.84954 R4 2.84413 0.00012 -0.00051 -0.00028 -0.00079 2.84334 R5 2.07327 0.00002 -0.00061 -0.00029 -0.00090 2.07237 R6 2.07018 0.00014 -0.00075 -0.00012 -0.00087 2.06931 R7 2.61760 -0.00021 0.00055 -0.00041 0.00013 2.61773 R8 2.05626 -0.00002 0.00009 0.00003 0.00012 2.05638 R9 2.05952 -0.00002 0.00010 0.00004 0.00013 2.05965 R10 2.06069 0.00001 -0.00002 0.00001 -0.00001 2.06068 R11 2.06108 0.00002 0.00003 0.00000 0.00002 2.06110 R12 2.05963 -0.00004 0.00015 0.00002 0.00016 2.05980 R13 2.05559 -0.00002 0.00003 -0.00001 0.00003 2.05562 R14 2.06099 -0.00003 0.00007 0.00002 0.00009 2.06108 R15 2.06083 -0.00001 0.00007 0.00000 0.00007 2.06090 R16 2.05987 -0.00003 0.00013 0.00003 0.00017 2.06003 R17 1.83261 -0.00297 0.00412 -0.00001 0.00411 1.83672 A1 1.90279 0.00003 -0.00102 -0.00039 -0.00141 1.90138 A2 1.91674 -0.00001 -0.00005 -0.00009 -0.00014 1.91660 A3 1.89334 0.00005 -0.00036 0.00007 -0.00030 1.89305 A4 1.91393 -0.00001 0.00019 -0.00001 0.00018 1.91411 A5 1.91705 -0.00003 0.00053 0.00017 0.00070 1.91775 A6 1.91979 -0.00003 0.00070 0.00024 0.00094 1.92073 A7 1.84559 0.00002 -0.00127 -0.00122 -0.00249 1.84310 A8 1.86054 -0.00002 -0.00062 -0.00054 -0.00116 1.85938 A9 1.86506 -0.00009 0.00140 0.00040 0.00180 1.86686 A10 1.92031 -0.00009 0.00154 -0.00002 0.00152 1.92183 A11 1.97284 0.00012 -0.00138 0.00003 -0.00135 1.97149 A12 1.98921 0.00006 0.00023 0.00112 0.00135 1.99056 A13 1.89578 -0.00001 -0.00006 0.00003 -0.00003 1.89574 A14 1.89293 -0.00007 0.00048 0.00009 0.00056 1.89349 A15 1.89691 -0.00007 0.00041 0.00009 0.00050 1.89741 A16 1.93372 0.00006 -0.00053 -0.00004 -0.00056 1.93316 A17 1.92233 0.00001 0.00018 -0.00007 0.00012 1.92244 A18 1.92137 0.00006 -0.00045 -0.00010 -0.00055 1.92082 A19 1.89894 -0.00010 0.00080 0.00014 0.00094 1.89988 A20 1.89393 -0.00005 0.00042 0.00007 0.00050 1.89443 A21 1.89421 -0.00009 0.00035 0.00011 0.00046 1.89467 A22 1.91851 0.00008 -0.00063 -0.00015 -0.00078 1.91772 A23 1.92506 0.00008 -0.00020 -0.00003 -0.00023 1.92483 A24 1.93243 0.00009 -0.00069 -0.00013 -0.00082 1.93161 A25 1.90660 -0.00010 0.00051 0.00002 0.00052 1.90712 A26 1.90599 -0.00006 0.00029 0.00003 0.00032 1.90631 A27 1.89661 -0.00005 0.00055 0.00018 0.00073 1.89734 A28 1.92320 0.00007 -0.00037 -0.00008 -0.00045 1.92275 A29 1.91615 0.00007 -0.00041 -0.00005 -0.00046 1.91569 A30 1.91502 0.00007 -0.00056 -0.00008 -0.00064 1.91438 A31 4.34771 0.00006 0.00253 0.00277 0.00530 4.35301 A32 3.00109 0.00031 0.07425 0.04757 0.12182 3.12291 D1 1.06353 0.00006 -0.00362 -0.00118 -0.00480 1.05872 D2 3.10705 -0.00004 -0.00276 -0.00204 -0.00480 3.10225 D3 -1.04275 -0.00003 -0.00207 -0.00079 -0.00286 -1.04561 D4 -3.12233 0.00007 -0.00405 -0.00149 -0.00553 -3.12786 D5 -1.07880 -0.00004 -0.00319 -0.00234 -0.00553 -1.08433 D6 1.05458 -0.00003 -0.00250 -0.00109 -0.00359 1.05100 D7 -1.02364 0.00006 -0.00345 -0.00120 -0.00465 -1.02829 D8 1.01989 -0.00005 -0.00259 -0.00206 -0.00465 1.01524 D9 -3.12991 -0.00004 -0.00190 -0.00081 -0.00271 -3.13262 D10 0.99931 -0.00003 -0.00425 -0.00157 -0.00583 0.99348 D11 3.10225 0.00000 -0.00465 -0.00155 -0.00619 3.09606 D12 -1.09222 -0.00001 -0.00468 -0.00157 -0.00624 -1.09846 D13 -1.09975 -0.00003 -0.00368 -0.00122 -0.00490 -1.10465 D14 1.00319 -0.00001 -0.00407 -0.00120 -0.00527 0.99792 D15 3.09191 -0.00001 -0.00410 -0.00121 -0.00532 3.08659 D16 3.07171 0.00002 -0.00500 -0.00163 -0.00662 3.06508 D17 -1.10854 0.00005 -0.00539 -0.00160 -0.00699 -1.11553 D18 0.98018 0.00005 -0.00542 -0.00162 -0.00704 0.97314 D19 1.06973 0.00000 -0.00244 0.00095 -0.00149 1.06824 D20 -3.12643 0.00001 -0.00249 0.00089 -0.00160 -3.12803 D21 -1.02537 0.00003 -0.00287 0.00085 -0.00203 -1.02740 D22 -3.12291 0.00002 -0.00361 0.00042 -0.00319 -3.12610 D23 -1.03588 0.00003 -0.00366 0.00036 -0.00331 -1.03918 D24 1.06518 0.00005 -0.00404 0.00031 -0.00373 1.06144 D25 -1.01284 -0.00004 -0.00239 0.00077 -0.00162 -1.01446 D26 1.07420 -0.00003 -0.00245 0.00072 -0.00173 1.07247 D27 -3.10794 -0.00001 -0.00283 0.00067 -0.00216 -3.11009 D28 -1.08468 0.00002 -0.00394 -0.00172 -0.00566 -1.09034 D29 1.01978 0.00001 -0.00390 -0.00179 -0.00569 1.01409 D30 3.10828 0.00003 -0.00408 -0.00177 -0.00585 3.10244 D31 3.12030 -0.00002 -0.00279 -0.00139 -0.00418 3.11612 D32 -1.05842 -0.00003 -0.00275 -0.00146 -0.00421 -1.06263 D33 1.03008 -0.00002 -0.00293 -0.00144 -0.00436 1.02571 D34 1.01210 0.00003 -0.00381 -0.00164 -0.00545 1.00666 D35 3.11657 0.00001 -0.00377 -0.00171 -0.00548 3.11109 D36 -1.07812 0.00003 -0.00394 -0.00169 -0.00563 -1.08375 Item Value Threshold Converged? Maximum Force 0.002971 0.000450 NO RMS Force 0.000342 0.000300 NO Maximum Displacement 0.047152 0.001800 NO RMS Displacement 0.007802 0.001200 NO Predicted change in Energy=-1.135792D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.024180 -0.041359 -0.020362 2 6 0 0.827560 0.827239 0.911689 3 1 0 1.434972 0.125353 1.495681 4 6 0 -0.896921 -0.948690 0.816053 5 1 0 -1.498415 -0.334134 1.482901 6 1 0 -1.532390 -1.529436 0.147590 7 1 0 -0.255957 -1.614478 1.394851 8 6 0 -0.889861 0.836909 -0.888140 9 1 0 -0.247190 1.474224 -1.496744 10 1 0 -1.495701 0.199026 -1.531692 11 1 0 -1.522270 1.444134 -0.244233 12 6 0 0.897346 -0.865792 -0.877692 13 1 0 1.503831 -0.202381 -1.495460 14 1 0 1.537867 -1.472172 -0.236283 15 1 0 0.295563 -1.514496 -1.514410 16 1 0 1.470672 1.436818 0.268327 17 1 0 0.338672 2.422703 1.924593 18 8 0 -0.049310 1.562297 1.692515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.532528 0.000000 3 H 2.110759 1.096649 0.000000 4 C 1.511462 2.477278 2.655784 0.000000 5 H 2.125767 2.661810 2.969184 1.088190 0.000000 6 H 2.125390 3.421568 3.655259 1.089922 1.792472 7 H 2.128674 2.714671 2.428255 1.090466 1.786263 8 C 1.507912 2.487773 3.404962 2.468337 2.713580 9 H 2.127541 2.715553 3.688324 3.411993 3.703243 10 H 2.123035 3.429622 4.214174 2.680988 3.061378 11 H 2.121575 2.690430 3.675835 2.690887 2.479072 12 C 1.504631 2.464368 2.627606 2.468813 3.405103 13 H 2.129943 2.704039 3.009830 3.415213 4.231013 14 H 2.129282 2.666396 2.358469 2.703635 3.670113 15 H 2.122393 3.413605 3.612203 2.678286 3.687205 16 H 2.122011 1.095031 1.796556 3.405312 3.664279 17 H 3.160081 1.952048 2.581406 3.757904 3.342175 18 O 2.346548 1.385244 2.075246 2.791359 2.395892 6 7 8 9 10 6 H 0.000000 7 H 1.786665 0.000000 8 C 2.661799 3.409280 0.000000 9 H 3.657533 4.231015 1.090685 0.000000 10 H 2.410169 3.659292 1.089998 1.784973 0.000000 11 H 2.999291 3.693948 1.087786 1.787601 1.791243 12 C 2.719419 2.656142 2.468484 2.677474 2.699672 13 H 3.698557 3.666711 2.679314 2.424269 3.026488 14 H 3.094691 2.428715 3.413304 3.668303 3.697773 15 H 2.470603 2.962765 2.706761 3.037654 2.478928 16 H 4.222751 3.682488 2.696187 2.463317 3.683961 17 H 4.719960 4.114978 3.454780 3.598388 4.500619 18 O 3.761002 3.197376 2.809358 3.196605 3.787620 11 12 13 14 15 11 H 0.000000 12 C 3.404639 0.000000 13 H 3.665224 1.090677 0.000000 14 H 4.227215 1.090582 1.788590 0.000000 15 H 3.697480 1.090123 1.783792 1.782897 0.000000 16 H 3.036523 2.635162 2.408115 2.953197 3.642704 17 H 3.020680 4.356503 4.466030 4.612755 5.227824 18 O 2.436096 3.660292 3.961000 3.930318 4.457574 16 17 18 16 H 0.000000 17 H 2.235310 0.000000 18 O 2.086720 0.971951 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 7 0 -0.391788 0.003032 -0.007057 2 6 0 0.885496 -0.808380 0.235425 3 1 0 0.808441 -1.179185 1.264602 4 6 0 -0.441113 1.146892 0.979689 5 1 0 0.462362 1.742738 0.866290 6 1 0 -1.327559 1.745627 0.770744 7 1 0 -0.496278 0.736566 1.988504 8 6 0 -0.393121 0.545860 -1.413874 9 1 0 -0.373318 -0.290018 -2.114238 10 1 0 -1.301992 1.129735 -1.559264 11 1 0 0.488766 1.168977 -1.545327 12 6 0 -1.576844 -0.901105 0.198113 13 1 0 -1.545331 -1.707827 -0.535224 14 1 0 -1.545723 -1.310155 1.208597 15 1 0 -2.488468 -0.318171 0.065829 16 1 0 0.861092 -1.646037 -0.469436 17 1 0 2.726027 -0.426680 -0.291115 18 8 0 1.953498 0.054200 0.050415 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5712450 2.7198436 2.7129011 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 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. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 285.6775334583 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 150 RedAO= T NBF= 150 NBsUse= 150 1.00D-06 NBFU= 150 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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=66092252. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.393434413 A.U. after 9 cycles Convg = 0.6838D-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 7 0.001255821 0.001014281 0.001244949 2 6 -0.001805421 -0.000735837 -0.000545626 3 1 0.000318265 -0.000018891 0.000010088 4 6 -0.000395833 -0.000333477 0.000051848 5 1 -0.000073799 0.000124051 -0.000154748 6 1 0.000080348 0.000045450 -0.000031828 7 1 0.000072770 0.000073993 0.000038896 8 6 -0.000574028 0.000218441 -0.000542557 9 1 0.000134539 -0.000027251 0.000048581 10 1 0.000065145 -0.000041709 0.000081196 11 1 0.000082484 -0.000021541 0.000094058 12 6 0.000168623 -0.000389439 -0.000425196 13 1 -0.000077438 0.000072358 0.000104601 14 1 -0.000059992 0.000049510 0.000076957 15 1 -0.000064782 0.000098283 0.000063233 16 1 0.000285291 0.000127421 -0.000080038 17 1 -0.002557230 -0.004160669 -0.001635521 18 8 0.003145236 0.003905026 0.001601105 ------------------------------------------------------------------- Cartesian Forces: Max 0.004160669 RMS 0.001090044 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005097628 RMS 0.000587828 Search for a local minimum. Step number 22 out of a maximum of 95 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 9 10 11 12 13 14 15 16 17 18 19 20 21 22 DE= -1.12D-05 DEPred=-1.14D-05 R= 9.88D-01 SS= 1.41D+00 RLast= 1.26D-01 DXNew= 9.6850D-01 3.7659D-01 Trust test= 9.88D-01 RLast= 1.26D-01 DXMaxT set to 5.76D-01 ITU= 1 1 1 1 -1 1 0 1 1 1 1 1 1 1 1 0 -1 1 1 0 ITU= 1 0 Eigenvalues --- 0.00065 0.00250 0.00262 0.00286 0.00598 Eigenvalues --- 0.04187 0.04967 0.05264 0.05732 0.05814 Eigenvalues --- 0.05848 0.05873 0.05895 0.05906 0.06262 Eigenvalues --- 0.07650 0.08409 0.14600 0.14809 0.15946 Eigenvalues --- 0.15998 0.16000 0.16005 0.16026 0.16074 Eigenvalues --- 0.16109 0.16148 0.16446 0.18723 0.19444 Eigenvalues --- 0.23547 0.30761 0.31518 0.32646 0.34055 Eigenvalues --- 0.34776 0.34787 0.34790 0.34791 0.34792 Eigenvalues --- 0.34826 0.34865 0.34997 0.35046 0.35768 Eigenvalues --- 0.37048 0.60498 2.31155 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-1.99439934D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.61844 -3.77337 5.03821 0.00000 -1.88328 Iteration 1 RMS(Cart)= 0.00240649 RMS(Int)= 0.00004344 Iteration 2 RMS(Cart)= 0.00003555 RMS(Int)= 0.00000086 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000086 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89606 -0.00137 0.00017 0.00151 0.00168 2.89774 R2 2.85625 0.00030 -0.00007 -0.00044 -0.00051 2.85574 R3 2.84954 0.00043 0.00006 -0.00090 -0.00083 2.84871 R4 2.84334 0.00018 -0.00021 -0.00011 -0.00032 2.84302 R5 2.07237 0.00020 0.00013 -0.00041 -0.00028 2.07209 R6 2.06931 0.00028 -0.00012 -0.00002 -0.00014 2.06917 R7 2.61773 -0.00052 0.00050 -0.00119 -0.00069 2.61704 R8 2.05638 0.00003 0.00004 0.00007 0.00011 2.05649 R9 2.05965 -0.00005 0.00001 0.00005 0.00006 2.05971 R10 2.06068 0.00001 -0.00002 0.00002 0.00000 2.06068 R11 2.06110 0.00004 -0.00003 0.00005 0.00002 2.06112 R12 2.05980 -0.00006 0.00005 0.00000 0.00005 2.05985 R13 2.05562 0.00000 0.00004 0.00001 0.00005 2.05567 R14 2.06108 -0.00006 0.00002 -0.00003 -0.00001 2.06107 R15 2.06090 -0.00002 0.00003 -0.00002 0.00001 2.06091 R16 2.06003 -0.00006 0.00002 0.00005 0.00007 2.06011 R17 1.83672 -0.00510 0.00027 0.00025 0.00052 1.83724 A1 1.90138 0.00001 -0.00017 -0.00046 -0.00063 1.90075 A2 1.91660 0.00000 -0.00018 -0.00031 -0.00049 1.91611 A3 1.89305 0.00008 -0.00055 0.00088 0.00033 1.89337 A4 1.91411 0.00002 0.00040 -0.00050 -0.00010 1.91401 A5 1.91775 -0.00004 0.00027 0.00015 0.00041 1.91816 A6 1.92073 -0.00006 0.00022 0.00024 0.00046 1.92120 A7 1.84310 0.00019 0.00113 -0.00236 -0.00123 1.84187 A8 1.85938 0.00014 0.00068 -0.00155 -0.00087 1.85851 A9 1.86686 -0.00012 -0.00115 0.00055 -0.00060 1.86626 A10 1.92183 -0.00021 0.00063 -0.00040 0.00024 1.92206 A11 1.97149 0.00005 -0.00016 0.00091 0.00075 1.97225 A12 1.99056 -0.00002 -0.00098 0.00233 0.00135 1.99191 A13 1.89574 0.00002 0.00000 -0.00007 -0.00007 1.89568 A14 1.89349 -0.00009 0.00000 0.00008 0.00008 1.89357 A15 1.89741 -0.00010 0.00005 -0.00010 -0.00005 1.89737 A16 1.93316 0.00007 -0.00008 0.00012 0.00004 1.93320 A17 1.92244 0.00000 0.00000 0.00002 0.00002 1.92246 A18 1.92082 0.00009 0.00003 -0.00006 -0.00003 1.92079 A19 1.89988 -0.00018 0.00007 -0.00003 0.00004 1.89992 A20 1.89443 -0.00007 0.00007 -0.00005 0.00002 1.89445 A21 1.89467 -0.00013 -0.00007 0.00001 -0.00007 1.89460 A22 1.91772 0.00013 0.00003 -0.00003 0.00000 1.91773 A23 1.92483 0.00012 -0.00002 0.00001 -0.00001 1.92482 A24 1.93161 0.00012 -0.00007 0.00009 0.00002 1.93162 A25 1.90712 -0.00016 0.00027 -0.00036 -0.00008 1.90704 A26 1.90631 -0.00010 0.00011 -0.00011 0.00000 1.90631 A27 1.89734 -0.00011 -0.00015 0.00051 0.00036 1.89769 A28 1.92275 0.00012 0.00001 -0.00007 -0.00006 1.92269 A29 1.91569 0.00013 -0.00010 0.00001 -0.00009 1.91560 A30 1.91438 0.00012 -0.00014 0.00003 -0.00011 1.91427 A31 4.35301 -0.00053 -0.00158 -0.00070 -0.00228 4.35073 A32 3.12291 0.00034 -0.03614 0.07068 0.03454 3.15745 D1 1.05872 0.00006 0.00057 -0.00096 -0.00039 1.05833 D2 3.10225 -0.00002 0.00215 -0.00327 -0.00111 3.10114 D3 -1.04561 -0.00004 0.00075 -0.00107 -0.00033 -1.04593 D4 -3.12786 0.00009 0.00084 -0.00204 -0.00120 -3.12906 D5 -1.08433 0.00000 0.00243 -0.00435 -0.00192 -1.08625 D6 1.05100 -0.00001 0.00103 -0.00216 -0.00113 1.04986 D7 -1.02829 0.00006 0.00067 -0.00139 -0.00072 -1.02901 D8 1.01524 -0.00003 0.00226 -0.00370 -0.00144 1.01380 D9 -3.13262 -0.00004 0.00085 -0.00151 -0.00066 -3.13327 D10 0.99348 -0.00004 0.00010 -0.00235 -0.00225 0.99123 D11 3.09606 0.00000 0.00000 -0.00220 -0.00219 3.09386 D12 -1.09846 0.00000 0.00007 -0.00228 -0.00221 -1.10066 D13 -1.10465 -0.00006 0.00018 -0.00139 -0.00121 -1.10586 D14 0.99792 -0.00001 0.00008 -0.00124 -0.00115 0.99677 D15 3.08659 -0.00001 0.00015 -0.00131 -0.00116 3.08542 D16 3.06508 0.00004 -0.00052 -0.00147 -0.00198 3.06310 D17 -1.11553 0.00008 -0.00061 -0.00131 -0.00193 -1.11745 D18 0.97314 0.00008 -0.00055 -0.00139 -0.00194 0.97120 D19 1.06824 0.00000 -0.00192 0.00239 0.00047 1.06870 D20 -3.12803 0.00001 -0.00180 0.00231 0.00050 -3.12752 D21 -1.02740 0.00004 -0.00189 0.00238 0.00050 -1.02691 D22 -3.12610 0.00003 -0.00199 0.00133 -0.00066 -3.12677 D23 -1.03918 0.00004 -0.00187 0.00124 -0.00063 -1.03981 D24 1.06144 0.00006 -0.00196 0.00132 -0.00064 1.06081 D25 -1.01446 -0.00005 -0.00127 0.00135 0.00008 -1.01438 D26 1.07247 -0.00004 -0.00115 0.00126 0.00012 1.07258 D27 -3.11009 -0.00002 -0.00123 0.00134 0.00011 -3.10999 D28 -1.09034 0.00002 0.00063 -0.00118 -0.00055 -1.09089 D29 1.01409 0.00001 0.00087 -0.00155 -0.00068 1.01341 D30 3.10244 0.00003 0.00068 -0.00129 -0.00061 3.10183 D31 3.11612 -0.00001 0.00101 -0.00124 -0.00023 3.11589 D32 -1.06263 -0.00002 0.00126 -0.00162 -0.00036 -1.06299 D33 1.02571 0.00000 0.00106 -0.00135 -0.00028 1.02543 D34 1.00666 0.00003 0.00021 -0.00087 -0.00066 1.00599 D35 3.11109 0.00002 0.00045 -0.00124 -0.00079 3.11030 D36 -1.08375 0.00004 0.00026 -0.00098 -0.00072 -1.08447 Item Value Threshold Converged? Maximum Force 0.005098 0.000450 NO RMS Force 0.000588 0.000300 NO Maximum Displacement 0.012300 0.001800 NO RMS Displacement 0.002415 0.001200 NO Predicted change in Energy=-5.273392D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.023821 -0.041855 -0.020410 2 6 0 0.828238 0.826722 0.912834 3 1 0 1.434311 0.123531 1.496371 4 6 0 -0.896575 -0.948759 0.815972 5 1 0 -1.496242 -0.334040 1.484407 6 1 0 -1.533837 -1.527865 0.147741 7 1 0 -0.255740 -1.616133 1.393086 8 6 0 -0.889252 0.837223 -0.886852 9 1 0 -0.246604 1.474886 -1.495134 10 1 0 -1.495582 0.200119 -1.530761 11 1 0 -1.521196 1.444092 -0.242111 12 6 0 0.897371 -0.865956 -0.878119 13 1 0 1.503566 -0.202307 -1.495904 14 1 0 1.538236 -1.472333 -0.237041 15 1 0 0.295727 -1.514775 -1.514916 16 1 0 1.472129 1.435106 0.269249 17 1 0 0.332743 2.426650 1.918084 18 8 0 -0.049184 1.561459 1.692690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.533418 0.000000 3 H 2.110479 1.096502 0.000000 4 C 1.511195 2.477235 2.654389 0.000000 5 H 2.125528 2.660314 2.966085 1.088249 0.000000 6 H 2.125242 3.421819 3.654561 1.089954 1.792570 7 H 2.128406 2.715362 2.427627 1.090467 1.786322 8 C 1.507471 2.487720 3.404122 2.467670 2.713515 9 H 2.127192 2.715458 3.687917 3.411412 3.702901 10 H 2.122686 3.429858 4.213510 2.680651 3.062118 11 H 2.121161 2.689774 3.674401 2.689875 2.478557 12 C 1.504461 2.465248 2.627849 2.468814 3.404974 13 H 2.129727 2.704993 3.010760 3.415060 4.230657 14 H 2.129136 2.666826 2.358452 2.703936 3.669762 15 H 2.122535 3.414695 3.612239 2.678618 3.687984 16 H 2.122069 1.094956 1.796520 3.404773 3.663020 17 H 3.158862 1.953411 2.587595 3.757561 3.339861 18 O 2.346480 1.384877 2.075316 2.790682 2.393800 6 7 8 9 10 6 H 0.000000 7 H 1.786675 0.000000 8 C 2.660736 3.408579 0.000000 9 H 3.656846 4.230402 1.090696 0.000000 10 H 2.409308 3.658533 1.090026 1.785006 0.000000 11 H 2.997445 3.693268 1.087812 1.787625 1.791297 12 C 2.720531 2.655336 2.468383 2.677485 2.699756 13 H 3.699255 3.666105 2.679018 2.424060 3.026227 14 H 3.096574 2.428239 3.413063 3.668044 3.697954 15 H 2.472226 2.961564 2.707495 3.038516 2.479899 16 H 4.222534 3.682201 2.696322 2.463467 3.684092 17 H 4.717672 4.118984 3.447784 3.590482 4.493857 18 O 3.759653 3.198362 2.807894 3.195104 3.786284 11 12 13 14 15 11 H 0.000000 12 C 3.404452 0.000000 13 H 3.664943 1.090669 0.000000 14 H 4.226782 1.090588 1.788548 0.000000 15 H 3.698126 1.090162 1.783763 1.782862 0.000000 16 H 3.036703 2.634707 2.407877 2.951931 3.642658 17 H 3.011471 4.356468 4.465149 4.615175 5.227015 18 O 2.433937 3.660242 3.960938 3.930351 4.457680 16 17 18 16 H 0.000000 17 H 2.236072 0.000000 18 O 2.087233 0.972227 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 7 0 -0.392160 0.003096 -0.007222 2 6 0 0.885356 -0.807953 0.240816 3 1 0 0.806306 -1.172205 1.272023 4 6 0 -0.441045 1.151758 0.973541 5 1 0 0.464087 1.744992 0.859098 6 1 0 -1.325718 1.751474 0.759782 7 1 0 -0.499281 0.746534 1.984243 8 6 0 -0.390931 0.538851 -1.416277 9 1 0 -0.370786 -0.300455 -2.112536 10 1 0 -1.299092 1.122813 -1.565909 11 1 0 0.491731 1.160557 -1.549411 12 6 0 -1.577887 -0.899129 0.201209 13 1 0 -1.546316 -1.709229 -0.528380 14 1 0 -1.547757 -1.303612 1.213567 15 1 0 -2.489238 -0.316448 0.065648 16 1 0 0.859826 -1.649643 -0.459067 17 1 0 2.724070 -0.425630 -0.296562 18 8 0 1.953042 0.053501 0.051541 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5725712 2.7203978 2.7133695 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 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. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 285.6980171822 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 150 RedAO= T NBF= 150 NBsUse= 150 1.00D-06 NBFU= 150 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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=66092252. SCF Done: E(RB3LYP) = -289.393439303 A.U. after 8 cycles Convg = 0.3615D-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 7 0.001367490 0.001110983 0.001386631 2 6 -0.001984273 -0.000931988 -0.000903555 3 1 0.000354802 0.000047333 0.000166774 4 6 -0.000442490 -0.000429979 0.000082475 5 1 -0.000068116 0.000091703 -0.000190796 6 1 0.000085188 0.000044701 -0.000009562 7 1 0.000056161 0.000061737 0.000047515 8 6 -0.000641282 0.000258868 -0.000676542 9 1 0.000117600 -0.000020760 0.000031082 10 1 0.000061996 -0.000011848 0.000076250 11 1 0.000076030 -0.000041337 0.000061092 12 6 0.000187686 -0.000397973 -0.000439361 13 1 -0.000063047 0.000068850 0.000089894 14 1 -0.000055020 0.000046424 0.000078351 15 1 -0.000074079 0.000116070 0.000085355 16 1 0.000302791 0.000238220 0.000013866 17 1 -0.002509807 -0.004498328 -0.001768817 18 8 0.003228367 0.004247326 0.001869347 ------------------------------------------------------------------- Cartesian Forces: Max 0.004498328 RMS 0.001174120 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005402132 RMS 0.000623475 Search for a local minimum. Step number 23 out of a maximum of 95 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 10 11 12 13 14 15 16 17 18 19 20 21 22 23 DE= -4.89D-06 DEPred=-5.27D-06 R= 9.27D-01 SS= 1.41D+00 RLast= 3.54D-02 DXNew= 9.6850D-01 1.0629D-01 Trust test= 9.27D-01 RLast= 3.54D-02 DXMaxT set to 5.76D-01 ITU= 1 1 1 1 1 -1 1 0 1 1 1 1 1 1 1 1 0 -1 1 1 ITU= 0 1 0 Eigenvalues --- 0.00036 0.00253 0.00256 0.00287 0.00588 Eigenvalues --- 0.04370 0.04966 0.05484 0.05750 0.05841 Eigenvalues --- 0.05872 0.05889 0.05905 0.06138 0.06400 Eigenvalues --- 0.07675 0.11051 0.14658 0.14755 0.15634 Eigenvalues --- 0.15986 0.16000 0.16004 0.16005 0.16049 Eigenvalues --- 0.16115 0.16134 0.16428 0.18712 0.19779 Eigenvalues --- 0.23198 0.31510 0.32056 0.33841 0.34314 Eigenvalues --- 0.34769 0.34786 0.34788 0.34793 0.34805 Eigenvalues --- 0.34866 0.34889 0.34992 0.35469 0.36729 Eigenvalues --- 0.38926 0.44144 2.13385 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-2.51635322D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.87327 -0.92796 -1.46950 0.52419 0.00000 Iteration 1 RMS(Cart)= 0.01309460 RMS(Int)= 0.01104998 Iteration 2 RMS(Cart)= 0.00501521 RMS(Int)= 0.00017046 Iteration 3 RMS(Cart)= 0.00026421 RMS(Int)= 0.00000387 Iteration 4 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000387 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89774 -0.00136 0.00691 0.00215 0.00906 2.90680 R2 2.85574 0.00044 -0.00166 -0.00058 -0.00224 2.85350 R3 2.84871 0.00062 -0.00292 -0.00127 -0.00419 2.84452 R4 2.84302 0.00020 -0.00116 -0.00007 -0.00123 2.84179 R5 2.07209 0.00026 -0.00116 -0.00121 -0.00237 2.06972 R6 2.06917 0.00030 -0.00085 -0.00064 -0.00149 2.06767 R7 2.61704 -0.00053 -0.00130 0.00167 0.00036 2.61740 R8 2.05649 -0.00001 0.00029 0.00007 0.00037 2.05686 R9 2.05971 -0.00006 0.00021 0.00005 0.00026 2.05997 R10 2.06068 0.00002 0.00000 -0.00001 -0.00001 2.06067 R11 2.06112 0.00004 0.00005 0.00005 0.00010 2.06122 R12 2.05985 -0.00008 0.00021 0.00003 0.00025 2.06010 R13 2.05567 -0.00003 0.00011 -0.00002 0.00010 2.05576 R14 2.06107 -0.00004 0.00003 0.00005 0.00008 2.06115 R15 2.06091 -0.00001 0.00007 0.00003 0.00010 2.06101 R16 2.06011 -0.00008 0.00025 0.00006 0.00031 2.06042 R17 1.83724 -0.00540 0.00369 0.00005 0.00374 1.84098 A1 1.90075 0.00003 -0.00219 -0.00104 -0.00323 1.89753 A2 1.91611 0.00005 -0.00104 -0.00010 -0.00115 1.91497 A3 1.89337 0.00004 0.00044 0.00068 0.00113 1.89450 A4 1.91401 0.00002 -0.00008 -0.00063 -0.00073 1.91328 A5 1.91816 -0.00005 0.00128 0.00040 0.00168 1.91984 A6 1.92120 -0.00008 0.00155 0.00069 0.00224 1.92343 A7 1.84187 0.00033 -0.00412 -0.00210 -0.00623 1.83564 A8 1.85851 0.00025 -0.00250 -0.00057 -0.00307 1.85544 A9 1.86626 0.00031 0.00008 0.00115 0.00122 1.86748 A10 1.92206 -0.00030 0.00143 0.00015 0.00155 1.92361 A11 1.97225 -0.00021 0.00059 -0.00116 -0.00058 1.97167 A12 1.99191 -0.00026 0.00359 0.00223 0.00582 1.99774 A13 1.89568 0.00004 -0.00016 -0.00058 -0.00074 1.89494 A14 1.89357 -0.00008 0.00055 0.00022 0.00076 1.89434 A15 1.89737 -0.00007 0.00024 0.00005 0.00030 1.89766 A16 1.93320 0.00005 -0.00030 0.00020 -0.00010 1.93310 A17 1.92246 -0.00001 0.00010 0.00016 0.00026 1.92272 A18 1.92079 0.00007 -0.00042 -0.00006 -0.00048 1.92031 A19 1.89992 -0.00015 0.00072 0.00049 0.00121 1.90113 A20 1.89445 -0.00004 0.00038 0.00015 0.00053 1.89498 A21 1.89460 -0.00011 0.00016 -0.00055 -0.00039 1.89421 A22 1.91773 0.00010 -0.00052 -0.00015 -0.00068 1.91705 A23 1.92482 0.00010 -0.00017 0.00021 0.00004 1.92486 A24 1.93162 0.00009 -0.00052 -0.00014 -0.00066 1.93096 A25 1.90704 -0.00013 0.00020 0.00012 0.00032 1.90735 A26 1.90631 -0.00010 0.00021 -0.00004 0.00017 1.90648 A27 1.89769 -0.00015 0.00119 0.00052 0.00171 1.89940 A28 1.92269 0.00011 -0.00044 -0.00030 -0.00074 1.92195 A29 1.91560 0.00013 -0.00048 -0.00012 -0.00060 1.91500 A30 1.91427 0.00013 -0.00065 -0.00016 -0.00082 1.91345 A31 4.35073 -0.00026 -0.00050 0.00141 0.00091 4.35164 A32 3.15745 0.00035 0.15125 0.15024 0.30149 3.45894 D1 1.05833 0.00003 -0.00403 -0.00299 -0.00703 1.05130 D2 3.10114 -0.00004 -0.00552 -0.00408 -0.00960 3.09154 D3 -1.04593 -0.00004 -0.00262 -0.00114 -0.00376 -1.04969 D4 -3.12906 0.00010 -0.00611 -0.00446 -0.01057 -3.13963 D5 -1.08625 0.00003 -0.00760 -0.00555 -0.01314 -1.09939 D6 1.04986 0.00003 -0.00470 -0.00261 -0.00731 1.04256 D7 -1.02901 0.00005 -0.00457 -0.00326 -0.00784 -1.03685 D8 1.01380 -0.00002 -0.00606 -0.00435 -0.01041 1.00339 D9 -3.13327 -0.00002 -0.00316 -0.00141 -0.00457 -3.13785 D10 0.99123 0.00001 -0.00836 -0.00336 -0.01172 0.97952 D11 3.09386 0.00004 -0.00849 -0.00333 -0.01182 3.08205 D12 -1.10066 0.00004 -0.00853 -0.00325 -0.01178 -1.11244 D13 -1.10586 -0.00008 -0.00569 -0.00222 -0.00792 -1.11378 D14 0.99677 -0.00005 -0.00582 -0.00219 -0.00802 0.98875 D15 3.08542 -0.00005 -0.00587 -0.00211 -0.00798 3.07745 D16 3.06310 0.00004 -0.00838 -0.00292 -0.01130 3.05180 D17 -1.11745 0.00008 -0.00850 -0.00289 -0.01140 -1.12885 D18 0.97120 0.00008 -0.00855 -0.00281 -0.01136 0.95985 D19 1.06870 -0.00003 -0.00010 -0.00020 -0.00030 1.06840 D20 -3.12752 -0.00002 -0.00010 -0.00001 -0.00011 -3.12763 D21 -1.02691 0.00000 -0.00041 -0.00041 -0.00083 -1.02773 D22 -3.12677 0.00005 -0.00348 -0.00192 -0.00541 -3.13217 D23 -1.03981 0.00006 -0.00348 -0.00173 -0.00521 -1.04502 D24 1.06081 0.00008 -0.00379 -0.00214 -0.00593 1.05488 D25 -1.01438 -0.00005 -0.00096 -0.00140 -0.00236 -1.01674 D26 1.07258 -0.00004 -0.00096 -0.00121 -0.00217 1.07042 D27 -3.10999 -0.00002 -0.00127 -0.00161 -0.00289 -3.11287 D28 -1.09089 0.00001 -0.00491 -0.00235 -0.00726 -1.09815 D29 1.01341 0.00001 -0.00519 -0.00267 -0.00786 1.00555 D30 3.10183 0.00002 -0.00515 -0.00258 -0.00773 3.09410 D31 3.11589 -0.00002 -0.00327 -0.00173 -0.00500 3.11089 D32 -1.06299 -0.00003 -0.00355 -0.00206 -0.00560 -1.06860 D33 1.02543 -0.00002 -0.00351 -0.00197 -0.00548 1.01995 D34 1.00599 0.00004 -0.00498 -0.00164 -0.00662 0.99938 D35 3.11030 0.00004 -0.00526 -0.00196 -0.00722 3.10307 D36 -1.08447 0.00005 -0.00522 -0.00187 -0.00709 -1.09156 Item Value Threshold Converged? Maximum Force 0.005402 0.000450 NO RMS Force 0.000623 0.000300 NO Maximum Displacement 0.120428 0.001800 NO RMS Displacement 0.017333 0.001200 NO Predicted change in Energy=-3.014759D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.022868 -0.044086 -0.019222 2 6 0 0.830248 0.822341 0.922901 3 1 0 1.425501 0.111376 1.505805 4 6 0 -0.895660 -0.951534 0.814384 5 1 0 -1.486037 -0.337836 1.492278 6 1 0 -1.542150 -1.520413 0.146011 7 1 0 -0.255951 -1.628810 1.381105 8 6 0 -0.887333 0.839444 -0.878213 9 1 0 -0.245953 1.482774 -1.481945 10 1 0 -1.493267 0.207072 -1.527360 11 1 0 -1.520344 1.440388 -0.228899 12 6 0 0.898047 -0.864443 -0.879669 13 1 0 1.500540 -0.198789 -1.498992 14 1 0 1.543203 -1.468787 -0.240892 15 1 0 0.298096 -1.515950 -1.515600 16 1 0 1.481289 1.424092 0.281622 17 1 0 0.314203 2.450292 1.854357 18 8 0 -0.047274 1.558636 1.701516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.538213 0.000000 3 H 2.108945 1.095250 0.000000 4 C 1.510009 2.477331 2.644925 0.000000 5 H 2.124096 2.652429 2.946018 1.088444 0.000000 6 H 2.124867 3.423497 3.649483 1.090090 1.792783 7 H 2.127579 2.719912 2.423031 1.090460 1.786640 8 C 1.505254 2.488853 3.400415 2.464256 2.713607 9 H 2.126176 2.716186 3.687972 3.408974 3.701139 10 H 2.121234 3.432355 4.210517 2.680162 3.068418 11 H 2.118977 2.689593 3.667898 2.683275 2.475017 12 C 1.503808 2.469635 2.630764 2.468762 3.404013 13 H 2.129419 2.712483 3.021695 3.414690 4.229264 14 H 2.128730 2.666831 2.358330 2.707251 3.668681 15 H 2.123334 3.420099 3.612218 2.678141 3.690313 16 H 2.123334 1.094166 1.795817 3.402547 3.657199 17 H 3.137808 1.945286 2.612852 3.757357 3.338506 18 O 2.351649 1.385070 2.074109 2.794230 2.389650 6 7 8 9 10 6 H 0.000000 7 H 1.786481 0.000000 8 C 2.654571 3.405208 0.000000 9 H 3.653697 4.228370 1.090749 0.000000 10 H 2.405570 3.655213 1.090157 1.784732 0.000000 11 H 2.984524 3.689280 1.087863 1.787735 1.791034 12 C 2.727064 2.650862 2.467958 2.679720 2.699265 13 H 3.702795 3.664039 2.676796 2.424496 3.021326 14 H 3.109946 2.427640 3.411981 3.667834 3.699142 15 H 2.479410 2.951373 2.712819 3.047863 2.485543 16 H 4.222522 3.680636 2.701371 2.469206 3.688026 17 H 4.704359 4.145856 3.391970 3.518633 4.442408 18 O 3.759627 3.210300 2.806767 3.190557 3.787250 11 12 13 14 15 11 H 0.000000 12 C 3.403581 0.000000 13 H 3.664121 1.090713 0.000000 14 H 4.224780 1.090640 1.788165 0.000000 15 H 3.701657 1.090326 1.783553 1.782525 0.000000 16 H 3.044783 2.631760 2.409295 2.940341 3.643323 17 H 2.953883 4.336270 4.435085 4.610823 5.204608 18 O 2.431136 3.664350 3.965795 3.932920 4.463429 16 17 18 16 H 0.000000 17 H 2.211034 0.000000 18 O 2.090624 0.974205 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 7 0 -0.394218 0.003259 -0.008373 2 6 0 0.886603 -0.802308 0.268500 3 1 0 0.799098 -1.131046 1.309579 4 6 0 -0.446035 1.173693 0.944270 5 1 0 0.466035 1.756156 0.827752 6 1 0 -1.322463 1.776328 0.705525 7 1 0 -0.521131 0.792700 1.963243 8 6 0 -0.381107 0.506333 -1.427012 9 1 0 -0.353357 -0.347661 -2.104992 10 1 0 -1.288637 1.085501 -1.598467 11 1 0 0.501619 1.126831 -1.565655 12 6 0 -1.580737 -0.893560 0.213721 13 1 0 -1.548361 -1.717257 -0.500513 14 1 0 -1.553300 -1.279801 1.233309 15 1 0 -2.492395 -0.314040 0.065918 16 1 0 0.858431 -1.664938 -0.404014 17 1 0 2.694297 -0.434007 -0.348539 18 8 0 1.955918 0.052934 0.059824 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5760888 2.7191266 2.7115361 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 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. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 285.6858009456 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 150 RedAO= T NBF= 150 NBsUse= 150 1.00D-06 NBFU= 150 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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=66092099. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.393455880 A.U. after 10 cycles Convg = 0.5017D-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 7 0.002099643 0.001314565 0.001782216 2 6 -0.004116207 -0.002913229 -0.002111200 3 1 0.000694341 0.000121838 0.000872543 4 6 -0.000568274 -0.000778094 0.000193648 5 1 -0.000131757 -0.000019508 -0.000256861 6 1 0.000089435 0.000057485 0.000073883 7 1 0.000015858 0.000032137 0.000093613 8 6 -0.000956638 0.000486111 -0.001252849 9 1 0.000122737 -0.000000212 -0.000006970 10 1 0.000049613 0.000080256 0.000076690 11 1 0.000011815 -0.000042137 -0.000035095 12 6 0.000278629 -0.000481139 -0.000565424 13 1 -0.000063185 0.000088560 0.000082719 14 1 -0.000066908 0.000037537 0.000117104 15 1 -0.000123101 0.000196438 0.000157549 16 1 0.000342255 0.000812220 0.000302375 17 1 -0.004348835 -0.005879262 -0.000859434 18 8 0.006670580 0.006886430 0.001335494 ------------------------------------------------------------------- Cartesian Forces: Max 0.006886430 RMS 0.001894547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007131631 RMS 0.000959115 Search for a local minimum. Step number 24 out of a maximum of 95 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 14 15 16 17 18 19 20 21 22 23 24 DE= -1.66D-05 DEPred=-3.01D-05 R= 5.50D-01 SS= 1.41D+00 RLast= 3.06D-01 DXNew= 9.6850D-01 9.1654D-01 Trust test= 5.50D-01 RLast= 3.06D-01 DXMaxT set to 9.17D-01 ITU= 1 1 1 1 1 1 -1 1 0 1 1 1 1 1 1 1 1 0 -1 1 ITU= 1 0 1 0 Eigenvalues --- 0.00069 0.00252 0.00253 0.00286 0.00588 Eigenvalues --- 0.03897 0.04957 0.05428 0.05746 0.05828 Eigenvalues --- 0.05868 0.05884 0.05901 0.06168 0.06396 Eigenvalues --- 0.07619 0.12074 0.14605 0.14828 0.15985 Eigenvalues --- 0.15991 0.16001 0.16003 0.16034 0.16073 Eigenvalues --- 0.16132 0.16363 0.16794 0.19473 0.21375 Eigenvalues --- 0.24051 0.31541 0.32036 0.33849 0.34310 Eigenvalues --- 0.34763 0.34785 0.34788 0.34793 0.34805 Eigenvalues --- 0.34855 0.34879 0.35003 0.35413 0.36774 Eigenvalues --- 0.38267 0.44806 2.38774 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-6.01113755D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.61730 0.87426 -1.36859 0.00000 0.87702 Iteration 1 RMS(Cart)= 0.01078395 RMS(Int)= 0.00117532 Iteration 2 RMS(Cart)= 0.00078329 RMS(Int)= 0.00000678 Iteration 3 RMS(Cart)= 0.00000847 RMS(Int)= 0.00000278 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000278 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90680 -0.00141 -0.00947 0.00173 -0.00774 2.89906 R2 2.85350 0.00099 0.00186 -0.00004 0.00182 2.85532 R3 2.84452 0.00145 0.00364 -0.00041 0.00323 2.84775 R4 2.84179 0.00022 0.00133 0.00001 0.00134 2.84312 R5 2.06972 0.00076 0.00193 -0.00090 0.00103 2.07075 R6 2.06767 0.00047 0.00165 -0.00061 0.00104 2.06872 R7 2.61740 -0.00072 -0.00082 0.00159 0.00077 2.61817 R8 2.05686 -0.00002 -0.00023 -0.00010 -0.00033 2.05653 R9 2.05997 -0.00013 -0.00024 0.00001 -0.00023 2.05974 R10 2.06067 0.00004 0.00002 0.00000 0.00002 2.06069 R11 2.06122 0.00008 -0.00006 0.00005 0.00000 2.06121 R12 2.06010 -0.00012 -0.00028 0.00002 -0.00026 2.05984 R13 2.05576 -0.00005 -0.00005 -0.00007 -0.00011 2.05565 R14 2.06115 -0.00003 -0.00015 0.00009 -0.00006 2.06108 R15 2.06101 0.00001 -0.00012 0.00004 -0.00008 2.06093 R16 2.06042 -0.00014 -0.00030 0.00000 -0.00030 2.06012 R17 1.84098 -0.00713 -0.00674 0.00109 -0.00565 1.83533 A1 1.89753 0.00006 0.00269 0.00005 0.00273 1.90026 A2 1.91497 0.00018 0.00032 0.00056 0.00089 1.91585 A3 1.89450 -0.00003 0.00017 -0.00032 -0.00015 1.89436 A4 1.91328 0.00007 -0.00004 -0.00020 -0.00023 1.91305 A5 1.91984 -0.00008 -0.00130 -0.00010 -0.00140 1.91844 A6 1.92343 -0.00020 -0.00180 0.00002 -0.00178 1.92165 A7 1.83564 0.00090 0.00487 -0.00054 0.00433 1.83996 A8 1.85544 0.00065 0.00215 -0.00025 0.00190 1.85734 A9 1.86748 0.00200 -0.00319 0.00288 -0.00031 1.86718 A10 1.92361 -0.00065 -0.00256 0.00035 -0.00219 1.92142 A11 1.97167 -0.00118 0.00253 -0.00212 0.00040 1.97208 A12 1.99774 -0.00128 -0.00312 -0.00013 -0.00324 1.99449 A13 1.89494 0.00018 0.00027 -0.00024 0.00003 1.89497 A14 1.89434 -0.00004 -0.00098 0.00032 -0.00067 1.89367 A15 1.89766 -0.00001 -0.00081 0.00034 -0.00047 1.89719 A16 1.93310 -0.00006 0.00082 -0.00024 0.00058 1.93368 A17 1.92272 -0.00009 -0.00026 0.00020 -0.00006 1.92267 A18 1.92031 0.00002 0.00091 -0.00036 0.00055 1.92086 A19 1.90113 -0.00015 -0.00168 0.00062 -0.00105 1.90008 A20 1.89498 0.00004 -0.00085 0.00039 -0.00046 1.89452 A21 1.89421 0.00003 -0.00053 0.00003 -0.00050 1.89371 A22 1.91705 0.00004 0.00131 -0.00050 0.00081 1.91785 A23 1.92486 0.00006 0.00029 -0.00002 0.00027 1.92514 A24 1.93096 -0.00002 0.00135 -0.00048 0.00086 1.93182 A25 1.90735 -0.00011 -0.00085 0.00030 -0.00055 1.90680 A26 1.90648 -0.00012 -0.00049 0.00013 -0.00036 1.90612 A27 1.89940 -0.00030 -0.00141 0.00011 -0.00129 1.89811 A28 1.92195 0.00014 0.00083 -0.00027 0.00056 1.92251 A29 1.91500 0.00019 0.00079 -0.00013 0.00066 1.91566 A30 1.91345 0.00020 0.00109 -0.00013 0.00095 1.91441 A31 4.35164 -0.00337 -0.00819 -0.00685 -0.01505 4.33659 A32 3.45894 0.00009 -0.25311 0.09380 -0.15931 3.29964 D1 1.05130 -0.00002 0.00878 -0.00277 0.00602 1.05732 D2 3.09154 -0.00005 0.00917 -0.00275 0.00642 3.09796 D3 -1.04969 -0.00011 0.00494 -0.00146 0.00348 -1.04622 D4 -3.13963 0.00021 0.01059 -0.00265 0.00794 -3.13169 D5 -1.09939 0.00018 0.01097 -0.00262 0.00834 -1.09105 D6 1.04256 0.00012 0.00674 -0.00134 0.00540 1.04796 D7 -1.03685 0.00006 0.00869 -0.00249 0.00621 -1.03064 D8 1.00339 0.00003 0.00908 -0.00246 0.00661 1.01000 D9 -3.13785 -0.00003 0.00485 -0.00118 0.00367 -3.13418 D10 0.97952 0.00014 0.01078 -0.00104 0.00973 0.98925 D11 3.08205 0.00015 0.01135 -0.00129 0.01006 3.09211 D12 -1.11244 0.00014 0.01140 -0.00134 0.01006 -1.10238 D13 -1.11378 -0.00016 0.00876 -0.00164 0.00712 -1.10666 D14 0.98875 -0.00015 0.00933 -0.00188 0.00745 0.99620 D15 3.07745 -0.00016 0.00938 -0.00193 0.00745 3.08490 D16 3.05180 0.00009 0.01184 -0.00146 0.01038 3.06218 D17 -1.12885 0.00010 0.01241 -0.00171 0.01070 -1.11815 D18 0.95985 0.00010 0.01246 -0.00176 0.01070 0.97055 D19 1.06840 -0.00009 0.00237 -0.00154 0.00082 1.06923 D20 -3.12763 -0.00010 0.00248 -0.00156 0.00092 -3.12671 D21 -1.02773 -0.00008 0.00330 -0.00190 0.00140 -1.02633 D22 -3.13217 0.00013 0.00585 -0.00127 0.00458 -3.12759 D23 -1.04502 0.00012 0.00596 -0.00128 0.00467 -1.04035 D24 1.05488 0.00014 0.00678 -0.00162 0.00516 1.06004 D25 -1.01674 -0.00004 0.00306 -0.00151 0.00155 -1.01518 D26 1.07042 -0.00005 0.00317 -0.00153 0.00165 1.07206 D27 -3.11287 -0.00004 0.00400 -0.00187 0.00213 -3.11074 D28 -1.09815 -0.00003 0.00993 -0.00223 0.00770 -1.09045 D29 1.00555 0.00000 0.01012 -0.00230 0.00782 1.01337 D30 3.09410 -0.00001 0.01031 -0.00232 0.00800 3.10210 D31 3.11089 -0.00003 0.00732 -0.00203 0.00529 3.11618 D32 -1.06860 -0.00001 0.00751 -0.00210 0.00541 -1.06318 D33 1.01995 -0.00001 0.00771 -0.00212 0.00559 1.02554 D34 0.99938 0.00006 0.00935 -0.00173 0.00763 1.00700 D35 3.10307 0.00009 0.00954 -0.00180 0.00775 3.11082 D36 -1.09156 0.00008 0.00974 -0.00182 0.00792 -1.08364 Item Value Threshold Converged? Maximum Force 0.007132 0.000450 NO RMS Force 0.000959 0.000300 NO Maximum Displacement 0.077978 0.001800 NO RMS Displacement 0.011031 0.001200 NO Predicted change in Energy=-3.595053D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.022264 -0.042701 -0.019543 2 6 0 0.830811 0.823965 0.915696 3 1 0 1.433929 0.118074 1.497700 4 6 0 -0.895803 -0.949531 0.815697 5 1 0 -1.493015 -0.334428 1.486011 6 1 0 -1.535013 -1.525954 0.146984 7 1 0 -0.255527 -1.619341 1.390613 8 6 0 -0.887736 0.838533 -0.882862 9 1 0 -0.245421 1.477352 -1.490375 10 1 0 -1.495251 0.203299 -1.527490 11 1 0 -1.518315 1.443874 -0.235368 12 6 0 0.897199 -0.866461 -0.879528 13 1 0 1.504019 -0.202250 -1.496108 14 1 0 1.537679 -1.474794 -0.239901 15 1 0 0.294566 -1.513261 -1.517454 16 1 0 1.477206 1.429582 0.272418 17 1 0 0.312696 2.440229 1.895621 18 8 0 -0.045474 1.559577 1.697072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.534118 0.000000 3 H 2.109117 1.095793 0.000000 4 C 1.510972 2.477192 2.651897 0.000000 5 H 2.124830 2.658439 2.961738 1.088271 0.000000 6 H 2.125131 3.422011 3.652654 1.089968 1.792900 7 H 2.128085 2.715772 2.425766 1.090471 1.786471 8 C 1.506962 2.487655 3.402392 2.466240 2.711781 9 H 2.126900 2.715578 3.687336 3.410385 3.701068 10 H 2.122289 3.430007 4.211785 2.679344 3.061102 11 H 2.120060 2.688424 3.671105 2.687126 2.475104 12 C 1.504516 2.466734 2.628422 2.468916 3.404696 13 H 2.129611 2.706128 3.011712 3.414970 4.229978 14 H 2.129054 2.668213 2.359502 2.704075 3.669375 15 H 2.122891 3.416197 3.612556 2.679247 3.688617 16 H 2.121619 1.094718 1.795339 3.403895 3.661523 17 H 3.153568 1.959848 2.609196 3.757283 3.335730 18 O 2.348319 1.385478 2.075166 2.792043 2.393152 6 7 8 9 10 6 H 0.000000 7 H 1.786734 0.000000 8 C 2.659013 3.407275 0.000000 9 H 3.655658 4.229622 1.090748 0.000000 10 H 2.407439 3.657084 1.090019 1.785123 0.000000 11 H 2.994387 3.690764 1.087803 1.787854 1.791407 12 C 2.721087 2.655023 2.468403 2.678092 2.699641 13 H 3.699684 3.665694 2.679514 2.425208 3.026727 14 H 3.097376 2.427974 3.412847 3.668555 3.697641 15 H 2.473434 2.961539 2.707671 3.039093 2.479944 16 H 4.221894 3.680850 2.697585 2.465190 3.684961 17 H 4.711939 4.130136 3.424389 3.564210 4.471042 18 O 3.760585 3.200557 2.808090 3.194770 3.786707 11 12 13 14 15 11 H 0.000000 12 C 3.404012 0.000000 13 H 3.665200 1.090678 0.000000 14 H 4.225842 1.090599 1.788451 0.000000 15 H 3.697963 1.090168 1.783812 1.782962 0.000000 16 H 3.038288 2.633477 2.406507 2.949835 3.641786 17 H 2.981013 4.356294 4.461588 4.624764 5.222978 18 O 2.432482 3.662399 3.962495 3.932639 4.459949 16 17 18 16 H 0.000000 17 H 2.238812 0.000000 18 O 2.089281 0.971213 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 7 0 -0.392551 0.002908 -0.007520 2 6 0 0.884277 -0.807613 0.249938 3 1 0 0.801196 -1.161706 1.283610 4 6 0 -0.442120 1.158806 0.964322 5 1 0 0.465125 1.748505 0.848157 6 1 0 -1.324666 1.758994 0.743147 7 1 0 -0.504681 0.761102 1.977754 8 6 0 -0.386150 0.529260 -1.419557 9 1 0 -0.364713 -0.314534 -2.110414 10 1 0 -1.292981 1.113509 -1.575927 11 1 0 0.497930 1.148868 -1.552988 12 6 0 -1.580450 -0.895840 0.203943 13 1 0 -1.547649 -1.711408 -0.519489 14 1 0 -1.553775 -1.292974 1.219314 15 1 0 -2.490667 -0.313063 0.061315 16 1 0 0.856953 -1.655917 -0.441466 17 1 0 2.717151 -0.415809 -0.322833 18 8 0 1.954411 0.050801 0.056323 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5747576 2.7194227 2.7122053 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 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. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 285.6886321786 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 150 RedAO= T NBF= 150 NBsUse= 150 1.00D-06 NBFU= 150 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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=66092252. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.393488526 A.U. after 10 cycles Convg = 0.3318D-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 7 0.001126273 0.000940722 0.001162506 2 6 -0.002475996 0.000026881 -0.000774579 3 1 0.000423674 0.000024847 0.000632847 4 6 -0.000353893 -0.000480726 0.000124530 5 1 -0.000107525 0.000028354 -0.000185587 6 1 0.000064077 0.000045625 0.000032120 7 1 0.000014948 0.000036192 0.000068711 8 6 -0.000580454 0.000305111 -0.000767709 9 1 0.000078381 -0.000019602 0.000007245 10 1 0.000034130 0.000039220 0.000056690 11 1 0.000015964 -0.000021329 -0.000017324 12 6 0.000225328 -0.000254531 -0.000314243 13 1 -0.000055109 0.000052148 0.000058147 14 1 -0.000045359 0.000026181 0.000069964 15 1 -0.000086343 0.000116723 0.000114230 16 1 0.000260664 0.000514172 0.000182103 17 1 -0.001384092 -0.004087935 -0.001990840 18 8 0.002845333 0.002707947 0.001541187 ------------------------------------------------------------------- Cartesian Forces: Max 0.004087935 RMS 0.000993562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004626967 RMS 0.000612660 Search for a local minimum. Step number 25 out of a maximum of 95 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 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 DE= -3.26D-05 DEPred=-3.60D-06 R= 9.08D+00 SS= 1.41D+00 RLast= 1.66D-01 DXNew= 1.5414D+00 4.9708D-01 Trust test= 9.08D+00 RLast= 1.66D-01 DXMaxT set to 9.17D-01 ITU= 1 1 1 1 1 1 1 -1 1 0 1 1 1 1 1 1 1 1 0 -1 ITU= 1 1 0 1 0 Eigenvalues --- -0.00007 0.00247 0.00252 0.00287 0.00559 Eigenvalues --- 0.03959 0.04959 0.05352 0.05752 0.05828 Eigenvalues --- 0.05838 0.05877 0.05899 0.06013 0.06252 Eigenvalues --- 0.07565 0.12131 0.14570 0.14683 0.15294 Eigenvalues --- 0.15982 0.16000 0.16005 0.16007 0.16095 Eigenvalues --- 0.16130 0.16162 0.16345 0.18128 0.19332 Eigenvalues --- 0.20323 0.31502 0.32158 0.33636 0.34121 Eigenvalues --- 0.34734 0.34787 0.34788 0.34793 0.34799 Eigenvalues --- 0.34826 0.34885 0.35010 0.35180 0.36780 Eigenvalues --- 0.39825 0.50885 1.53913 Eigenvalue 1 is -6.93D-05 should be greater than 0.000000 Eigenvector: A32 A31 D5 D10 D11 1 0.99245 -0.08811 -0.02671 -0.02354 -0.02247 R1 D12 D16 D8 D17 1 0.02237 -0.02222 -0.02066 -0.01982 -0.01960 Use linear search instead of GDIIS. RFO step: Lambda=-4.41200829D-04 EMin=-1.00000000D-04 Quartic linear search produced a step of -0.30148. Maximum step size ( 0.917) exceeded in Quadratic search. -- Step size scaled by 0.868 Iteration 1 RMS(Cart)= 0.02177108 RMS(Int)= 0.08730789 Iteration 2 RMS(Cart)= 0.01340096 RMS(Int)= 0.06560816 Iteration 3 RMS(Cart)= 0.01348677 RMS(Int)= 0.04391796 Iteration 4 RMS(Cart)= 0.01359459 RMS(Int)= 0.02223377 Iteration 5 RMS(Cart)= 0.01367382 RMS(Int)= 0.00105669 Iteration 6 RMS(Cart)= 0.00135912 RMS(Int)= 0.00002336 Iteration 7 RMS(Cart)= 0.00000852 RMS(Int)= 0.00002041 Iteration 8 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89906 -0.00105 0.00233 0.02291 0.02525 2.92431 R2 2.85532 0.00062 -0.00055 -0.00468 -0.00523 2.85009 R3 2.84775 0.00085 -0.00097 -0.00838 -0.00936 2.83839 R4 2.84312 0.00010 -0.00040 -0.00445 -0.00486 2.83827 R5 2.07075 0.00056 -0.00031 -0.00542 -0.00573 2.06502 R6 2.06872 0.00033 -0.00031 -0.00226 -0.00258 2.06614 R7 2.61817 -0.00196 -0.00023 -0.01079 -0.01103 2.60715 R8 2.05653 0.00003 0.00010 0.00140 0.00150 2.05803 R9 2.05974 -0.00008 0.00007 0.00051 0.00058 2.06032 R10 2.06069 0.00002 -0.00001 0.00013 0.00012 2.06082 R11 2.06121 0.00003 0.00000 0.00042 0.00042 2.06163 R12 2.05984 -0.00008 0.00008 0.00032 0.00040 2.06023 R13 2.05565 -0.00003 0.00003 0.00056 0.00060 2.05625 R14 2.06108 -0.00003 0.00002 0.00012 0.00014 2.06122 R15 2.06093 0.00000 0.00002 0.00026 0.00028 2.06121 R16 2.06012 -0.00009 0.00009 0.00054 0.00063 2.06075 R17 1.83533 -0.00463 0.00170 -0.01538 -0.01368 1.82165 A1 1.90026 0.00000 -0.00082 -0.00822 -0.00906 1.89120 A2 1.91585 0.00013 -0.00027 -0.00448 -0.00478 1.91107 A3 1.89436 -0.00003 0.00004 0.00312 0.00319 1.89755 A4 1.91305 0.00005 0.00007 -0.00117 -0.00117 1.91188 A5 1.91844 -0.00003 0.00042 0.00496 0.00539 1.92383 A6 1.92165 -0.00012 0.00054 0.00566 0.00619 1.92785 A7 1.83996 0.00060 -0.00130 -0.01276 -0.01413 1.82584 A8 1.85734 0.00055 -0.00057 -0.00645 -0.00707 1.85027 A9 1.86718 0.00070 0.00009 0.00162 0.00170 1.86887 A10 1.92142 -0.00039 0.00066 -0.00137 -0.00083 1.92059 A11 1.97208 -0.00063 -0.00012 -0.00046 -0.00061 1.97146 A12 1.99449 -0.00060 0.00098 0.01656 0.01753 2.01203 A13 1.89497 0.00014 -0.00001 -0.00177 -0.00177 1.89320 A14 1.89367 -0.00005 0.00020 0.00120 0.00140 1.89507 A15 1.89719 -0.00002 0.00014 -0.00067 -0.00053 1.89666 A16 1.93368 -0.00002 -0.00017 0.00166 0.00149 1.93517 A17 1.92267 -0.00008 0.00002 -0.00053 -0.00052 1.92215 A18 1.92086 0.00003 -0.00017 0.00007 -0.00010 1.92076 A19 1.90008 -0.00012 0.00032 0.00087 0.00119 1.90127 A20 1.89452 0.00001 0.00014 0.00166 0.00179 1.89631 A21 1.89371 0.00002 0.00015 -0.00384 -0.00369 1.89003 A22 1.91785 0.00004 -0.00024 0.00038 0.00013 1.91799 A23 1.92514 0.00004 -0.00008 0.00152 0.00144 1.92657 A24 1.93182 0.00000 -0.00026 -0.00061 -0.00087 1.93096 A25 1.90680 -0.00008 0.00017 -0.00028 -0.00011 1.90669 A26 1.90612 -0.00007 0.00011 -0.00016 -0.00005 1.90606 A27 1.89811 -0.00020 0.00039 0.00262 0.00301 1.90112 A28 1.92251 0.00009 -0.00017 -0.00075 -0.00092 1.92159 A29 1.91566 0.00013 -0.00020 -0.00057 -0.00077 1.91489 A30 1.91441 0.00013 -0.00029 -0.00081 -0.00110 1.91331 A31 4.33659 0.00119 0.00454 -0.09067 -0.08613 4.25046 A32 3.29964 0.00046 0.04803 0.91109 0.95912 4.25875 D1 1.05732 -0.00009 -0.00181 0.00285 0.00099 1.05832 D2 3.09796 0.00000 -0.00193 -0.00768 -0.00959 3.08837 D3 -1.04622 -0.00002 -0.00105 0.00917 0.00810 -1.03812 D4 -3.13169 0.00005 -0.00239 -0.00632 -0.00872 -3.14041 D5 -1.09105 0.00014 -0.00251 -0.01684 -0.01931 -1.11036 D6 1.04796 0.00012 -0.00163 0.00001 -0.00162 1.04634 D7 -1.03064 -0.00004 -0.00187 -0.00019 -0.00208 -1.03272 D8 1.01000 0.00005 -0.00199 -0.01071 -0.01267 0.99733 D9 -3.13418 0.00003 -0.00111 0.00614 0.00502 -3.12916 D10 0.98925 0.00007 -0.00293 -0.02099 -0.02392 0.96533 D11 3.09211 0.00010 -0.00303 -0.01932 -0.02234 3.06977 D12 -1.10238 0.00010 -0.00303 -0.01893 -0.02196 -1.12433 D13 -1.10666 -0.00011 -0.00215 -0.00981 -0.01196 -1.11862 D14 0.99620 -0.00009 -0.00225 -0.00813 -0.01038 0.98582 D15 3.08490 -0.00009 -0.00225 -0.00774 -0.01000 3.07490 D16 3.06218 0.00002 -0.00313 -0.01922 -0.02235 3.03983 D17 -1.11815 0.00005 -0.00323 -0.01754 -0.02077 -1.13892 D18 0.97055 0.00004 -0.00323 -0.01715 -0.02038 0.95017 D19 1.06923 -0.00005 -0.00025 0.00317 0.00292 1.07215 D20 -3.12671 -0.00006 -0.00028 0.00510 0.00482 -3.12189 D21 -1.02633 -0.00004 -0.00042 0.00309 0.00266 -1.02367 D22 -3.12759 0.00007 -0.00138 -0.01038 -0.01177 -3.13936 D23 -1.04035 0.00006 -0.00141 -0.00845 -0.00986 -1.05021 D24 1.06004 0.00008 -0.00156 -0.01047 -0.01202 1.04801 D25 -1.01518 -0.00001 -0.00047 -0.00139 -0.00185 -1.01704 D26 1.07206 -0.00002 -0.00050 0.00054 0.00005 1.07211 D27 -3.11074 0.00000 -0.00064 -0.00147 -0.00211 -3.11285 D28 -1.09045 -0.00004 -0.00232 -0.00346 -0.00579 -1.09623 D29 1.01337 -0.00001 -0.00236 -0.00465 -0.00701 1.00637 D30 3.10210 -0.00002 -0.00241 -0.00417 -0.00658 3.09552 D31 3.11618 0.00000 -0.00160 0.00174 0.00015 3.11633 D32 -1.06318 0.00002 -0.00163 0.00056 -0.00107 -1.06425 D33 1.02554 0.00001 -0.00168 0.00104 -0.00064 1.02490 D34 1.00700 0.00002 -0.00230 -0.00361 -0.00591 1.00109 D35 3.11082 0.00005 -0.00234 -0.00480 -0.00713 3.10369 D36 -1.08364 0.00004 -0.00239 -0.00432 -0.00671 -1.09035 Item Value Threshold Converged? Maximum Force 0.004627 0.000450 NO RMS Force 0.000613 0.000300 NO Maximum Displacement 0.463714 0.001800 NO RMS Displacement 0.057100 0.001200 NO Predicted change in Energy=-3.618915D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.020385 -0.045918 -0.012653 2 6 0 0.834662 0.815375 0.947430 3 1 0 1.425146 0.091910 1.514926 4 6 0 -0.894216 -0.954648 0.815180 5 1 0 -1.472814 -0.342271 1.505310 6 1 0 -1.550481 -1.510553 0.145115 7 1 0 -0.255568 -1.643300 1.369397 8 6 0 -0.882855 0.849347 -0.855673 9 1 0 -0.241336 1.500231 -1.451507 10 1 0 -1.493186 0.228438 -1.511849 11 1 0 -1.511684 1.440483 -0.192999 12 6 0 0.898676 -0.857812 -0.879831 13 1 0 1.504355 -0.186099 -1.489500 14 1 0 1.541110 -1.470926 -0.246507 15 1 0 0.299543 -1.500853 -1.525374 16 1 0 1.489541 1.416593 0.310962 17 1 0 0.264432 2.443057 1.650234 18 8 0 -0.040652 1.532711 1.736523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.547479 0.000000 3 H 2.107618 1.092760 0.000000 4 C 1.508204 2.477799 2.639009 0.000000 5 H 2.121695 2.641178 2.930321 1.089064 0.000000 6 H 2.123968 3.426741 3.646728 1.090276 1.794727 7 H 2.125324 2.722451 2.420110 1.090536 1.786851 8 C 1.502011 2.490421 3.394160 2.458918 2.709658 9 H 2.123605 2.716927 3.682425 3.404490 3.695148 10 H 2.119434 3.436774 4.206740 2.678343 3.070728 11 H 2.113264 2.682662 3.655219 2.671019 2.462514 12 C 1.501946 2.478413 2.629449 2.469190 3.402741 13 H 2.127336 2.718467 3.018300 3.413995 4.225732 14 H 2.126876 2.674271 2.357657 2.706388 3.664214 15 H 2.123090 3.430163 3.612104 2.683578 3.697108 16 H 2.126863 1.093353 1.791217 3.399900 3.646316 17 H 3.006878 1.862376 2.625540 3.685672 3.285891 18 O 2.356289 1.379643 2.067264 2.786467 2.370676 6 7 8 9 10 6 H 0.000000 7 H 1.786978 0.000000 8 C 2.648854 3.399664 0.000000 9 H 3.650738 4.223682 1.090970 0.000000 10 H 2.402687 3.651942 1.090228 1.785560 0.000000 11 H 2.970596 3.678128 1.088119 1.789189 1.791300 12 C 2.734037 2.647319 2.467555 2.680822 2.701923 13 H 3.709200 3.659789 2.678181 2.427465 3.026150 14 H 3.116548 2.422583 3.410331 3.668366 3.700794 15 H 2.492632 2.950956 2.714775 3.050330 2.490885 16 H 4.223438 3.678129 2.703899 2.471685 3.692020 17 H 4.603295 4.128872 3.183669 3.281085 4.241759 18 O 3.751483 3.204375 2.809941 3.194505 3.789842 11 12 13 14 15 11 H 0.000000 12 C 3.400549 0.000000 13 H 3.663764 1.090753 0.000000 14 H 4.218852 1.090747 1.788061 0.000000 15 H 3.702326 1.090499 1.783658 1.782663 0.000000 16 H 3.043337 2.634393 2.410499 2.941292 3.646878 17 H 2.749046 4.207045 4.278761 4.532857 5.063610 18 O 2.428064 3.666367 3.968448 3.931439 4.467462 16 17 18 16 H 0.000000 17 H 2.085227 0.000000 18 O 2.094564 0.963977 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 7 0 -0.395943 0.001904 -0.010370 2 6 0 0.891218 -0.721976 0.452128 3 1 0 0.787616 -0.802413 1.536988 4 6 0 -0.441661 1.357467 0.649201 5 1 0 0.480639 1.886819 0.414232 6 1 0 -1.308209 1.899430 0.269634 7 1 0 -0.530391 1.218383 1.727187 8 6 0 -0.367896 0.169946 -1.502688 9 1 0 -0.337235 -0.815677 -1.969404 10 1 0 -1.270192 0.698503 -1.811047 11 1 0 0.520010 0.741465 -1.765353 12 6 0 -1.584882 -0.817280 0.403396 13 1 0 -1.549426 -1.783210 -0.102038 14 1 0 -1.564250 -0.959056 1.484693 15 1 0 -2.495135 -0.287409 0.120791 16 1 0 0.858063 -1.715928 -0.002163 17 1 0 2.534497 -0.543436 -0.405896 18 8 0 1.958117 0.065032 0.070344 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5790776 2.7282517 2.7214497 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 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. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 286.0877023952 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 150 RedAO= T NBF= 150 NBsUse= 150 1.00D-06 NBFU= 150 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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=66092092. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.392208630 A.U. after 13 cycles Convg = 0.2684D-08 -V/T = 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.003725132 0.000219431 0.000823686 2 6 -0.006501887 -0.015530548 -0.006223398 3 1 0.001021627 -0.000030313 0.002299088 4 6 -0.000223147 -0.001050637 0.000247156 5 1 -0.000379743 -0.000567704 -0.000496899 6 1 -0.000032046 0.000037863 0.000325280 7 1 -0.000151245 -0.000131233 0.000176680 8 6 -0.000725209 0.000484792 -0.001289558 9 1 -0.000087380 -0.000001135 -0.000351715 10 1 -0.000097879 0.000473629 -0.000022498 11 1 -0.000537100 0.000000661 -0.000631963 12 6 0.000051795 -0.000777974 -0.000801600 13 1 0.000013930 0.000043247 -0.000044076 14 1 -0.000065437 0.000019888 0.000039809 15 1 0.000046825 0.000180391 0.000045505 16 1 -0.000110505 0.001796118 0.000927213 17 1 -0.009090065 0.008088403 0.007637505 18 8 0.013142334 0.006745122 -0.002660214 ------------------------------------------------------------------- Cartesian Forces: Max 0.015530548 RMS 0.003814677 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.018918127 RMS 0.003142933 Search for a local minimum. Step number 26 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 26 25 DE= 1.28D-03 DEPred=-3.62D-04 R=-3.54D+00 Trust test=-3.54D+00 RLast= 9.66D-01 DXMaxT set to 4.58D-01 ITU= -1 1 1 1 1 1 1 1 -1 1 0 1 1 1 1 1 1 1 1 0 ITU= -1 1 1 0 1 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.51649. Iteration 1 RMS(Cart)= 0.01517635 RMS(Int)= 0.03200372 Iteration 2 RMS(Cart)= 0.01213264 RMS(Int)= 0.01030262 Iteration 3 RMS(Cart)= 0.00567815 RMS(Int)= 0.00018661 Iteration 4 RMS(Cart)= 0.00027619 RMS(Int)= 0.00000520 Iteration 5 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000519 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92431 0.00153 -0.01304 0.00000 -0.01304 2.91127 R2 2.85009 0.00045 0.00270 0.00000 0.00270 2.85279 R3 2.83839 0.00269 0.00483 0.00000 0.00483 2.84322 R4 2.83827 0.00076 0.00251 0.00000 0.00251 2.84077 R5 2.06502 0.00177 0.00296 0.00000 0.00296 2.06798 R6 2.06614 0.00038 0.00133 0.00000 0.00133 2.06747 R7 2.60715 0.01089 0.00570 0.00000 0.00570 2.61284 R8 2.05803 -0.00328 -0.00077 0.00000 -0.00077 2.05726 R9 2.06032 -0.00020 -0.00030 0.00000 -0.00030 2.06002 R10 2.06082 0.00008 -0.00006 0.00000 -0.00006 2.06075 R11 2.06163 0.00014 -0.00022 0.00000 -0.00022 2.06142 R12 2.06023 -0.00020 -0.00020 0.00000 -0.00020 2.06003 R13 2.05625 -0.00007 -0.00031 0.00000 -0.00031 2.05594 R14 2.06122 0.00006 -0.00007 0.00000 -0.00007 2.06115 R15 2.06121 -0.00003 -0.00014 0.00000 -0.00014 2.06107 R16 2.06075 -0.00016 -0.00032 0.00000 -0.00032 2.06042 R17 1.82165 0.00408 0.00706 0.00000 0.00706 1.82872 A1 1.89120 0.00096 0.00468 0.00000 0.00469 1.89588 A2 1.91107 0.00011 0.00247 0.00000 0.00248 1.91355 A3 1.89755 -0.00025 -0.00165 0.00000 -0.00165 1.89589 A4 1.91188 0.00068 0.00060 0.00000 0.00062 1.91250 A5 1.92383 -0.00126 -0.00278 0.00000 -0.00278 1.92104 A6 1.92785 -0.00022 -0.00320 0.00000 -0.00320 1.92465 A7 1.82584 0.00019 0.00730 0.00000 0.00731 1.83315 A8 1.85027 -0.00147 0.00365 0.00000 0.00367 1.85393 A9 1.86887 0.01892 -0.00088 0.00000 -0.00087 1.86800 A10 1.92059 -0.00122 0.00043 0.00000 0.00046 1.92105 A11 1.97146 -0.00585 0.00032 0.00000 0.00032 1.97179 A12 2.01203 -0.00852 -0.00906 0.00000 -0.00906 2.00297 A13 1.89320 0.00011 0.00092 0.00000 0.00092 1.89411 A14 1.89507 0.00030 -0.00072 0.00000 -0.00072 1.89435 A15 1.89666 0.00030 0.00027 0.00000 0.00027 1.89693 A16 1.93517 -0.00022 -0.00077 0.00000 -0.00077 1.93440 A17 1.92215 -0.00024 0.00027 0.00000 0.00027 1.92241 A18 1.92076 -0.00023 0.00005 0.00000 0.00005 1.92081 A19 1.90127 0.00010 -0.00061 0.00000 -0.00061 1.90065 A20 1.89631 0.00037 -0.00093 0.00000 -0.00093 1.89539 A21 1.89003 0.00099 0.00190 0.00000 0.00190 1.89193 A22 1.91799 -0.00040 -0.00007 0.00000 -0.00007 1.91792 A23 1.92657 -0.00030 -0.00074 0.00000 -0.00074 1.92583 A24 1.93096 -0.00072 0.00045 0.00000 0.00045 1.93140 A25 1.90669 0.00001 0.00006 0.00000 0.00006 1.90675 A26 1.90606 -0.00008 0.00003 0.00000 0.00003 1.90609 A27 1.90112 -0.00006 -0.00155 0.00000 -0.00155 1.89956 A28 1.92159 0.00005 0.00047 0.00000 0.00047 1.92207 A29 1.91489 0.00000 0.00040 0.00000 0.00040 1.91528 A30 1.91331 0.00008 0.00057 0.00000 0.00057 1.91388 A31 4.25046 -0.01055 0.04449 0.00000 0.04449 4.29495 A32 4.25875 -0.00840 -0.49537 0.00000 -0.49537 3.76338 D1 1.05832 -0.00008 -0.00051 0.00000 -0.00050 1.05781 D2 3.08837 -0.00201 0.00495 0.00000 0.00495 3.09332 D3 -1.03812 -0.00252 -0.00418 0.00000 -0.00418 -1.04229 D4 -3.14041 0.00138 0.00450 0.00000 0.00451 -3.13590 D5 -1.11036 -0.00055 0.00997 0.00000 0.00996 -1.10040 D6 1.04634 -0.00106 0.00084 0.00000 0.00083 1.04717 D7 -1.03272 0.00102 0.00108 0.00000 0.00108 -1.03164 D8 0.99733 -0.00091 0.00654 0.00000 0.00653 1.00386 D9 -3.12916 -0.00142 -0.00259 0.00000 -0.00259 -3.13175 D10 0.96533 0.00049 0.01235 0.00000 0.01235 0.97768 D11 3.06977 0.00047 0.01154 0.00000 0.01154 3.08131 D12 -1.12433 0.00054 0.01134 0.00000 0.01134 -1.11300 D13 -1.11862 -0.00061 0.00618 0.00000 0.00618 -1.11244 D14 0.98582 -0.00063 0.00536 0.00000 0.00536 0.99118 D15 3.07490 -0.00056 0.00516 0.00000 0.00516 3.08007 D16 3.03983 0.00003 0.01154 0.00000 0.01154 3.05137 D17 -1.13892 0.00001 0.01073 0.00000 0.01073 -1.12819 D18 0.95017 0.00009 0.01053 0.00000 0.01053 0.96070 D19 1.07215 -0.00054 -0.00151 0.00000 -0.00151 1.07064 D20 -3.12189 -0.00074 -0.00249 0.00000 -0.00249 -3.12438 D21 -1.02367 -0.00082 -0.00138 0.00000 -0.00138 -1.02504 D22 -3.13936 0.00111 0.00608 0.00000 0.00608 -3.13328 D23 -1.05021 0.00091 0.00509 0.00000 0.00509 -1.04512 D24 1.04801 0.00083 0.00621 0.00000 0.00621 1.05422 D25 -1.01704 -0.00016 0.00096 0.00000 0.00096 -1.01608 D26 1.07211 -0.00036 -0.00003 0.00000 -0.00003 1.07209 D27 -3.11285 -0.00044 0.00109 0.00000 0.00109 -3.11176 D28 -1.09623 0.00015 0.00299 0.00000 0.00299 -1.09324 D29 1.00637 0.00018 0.00362 0.00000 0.00362 1.00999 D30 3.09552 0.00019 0.00340 0.00000 0.00340 3.09892 D31 3.11633 -0.00013 -0.00008 0.00000 -0.00008 3.11625 D32 -1.06425 -0.00011 0.00055 0.00000 0.00055 -1.06370 D33 1.02490 -0.00009 0.00033 0.00000 0.00033 1.02523 D34 1.00109 -0.00001 0.00305 0.00000 0.00305 1.00414 D35 3.10369 0.00002 0.00368 0.00000 0.00369 3.10737 D36 -1.09035 0.00003 0.00346 0.00000 0.00347 -1.08688 Item Value Threshold Converged? Maximum Force 0.018918 0.000450 NO RMS Force 0.003143 0.000300 NO Maximum Displacement 0.269185 0.001800 NO RMS Displacement 0.032296 0.001200 NO Predicted change in Energy=-1.555153D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.020092 -0.045420 -0.017128 2 6 0 0.836412 0.817546 0.928955 3 1 0 1.433176 0.102294 1.503270 4 6 0 -0.893968 -0.951907 0.815708 5 1 0 -1.480460 -0.337172 1.496367 6 1 0 -1.543127 -1.517552 0.147133 7 1 0 -0.254649 -1.631758 1.379862 8 6 0 -0.883972 0.843835 -0.869574 9 1 0 -0.241919 1.487579 -1.472338 10 1 0 -1.494583 0.216330 -1.518999 11 1 0 -1.512005 1.443272 -0.213908 12 6 0 0.896898 -0.864783 -0.881770 13 1 0 1.503307 -0.197818 -1.495840 14 1 0 1.538291 -1.476311 -0.245995 15 1 0 0.294210 -1.508959 -1.522567 16 1 0 1.486941 1.420107 0.288102 17 1 0 0.267173 2.460882 1.792681 18 8 0 -0.037346 1.545600 1.715228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.540578 0.000000 3 H 2.108416 1.094326 0.000000 4 C 1.509634 2.477499 2.645691 0.000000 5 H 2.123314 2.650136 2.946600 1.088655 0.000000 6 H 2.124568 3.424344 3.649848 1.090117 1.793783 7 H 2.126750 2.718973 2.422997 1.090503 1.786655 8 C 1.504568 2.488999 3.398448 2.462714 2.710766 9 H 2.125307 2.716239 3.684997 3.407553 3.698231 10 H 2.120909 3.433290 4.209382 2.678875 3.065779 11 H 2.116773 2.685653 3.663470 2.679358 2.469011 12 C 1.503273 2.472370 2.628925 2.469052 3.403783 13 H 2.128511 2.712074 3.014905 3.414503 4.227953 14 H 2.128001 2.671127 2.358595 2.705198 3.666922 15 H 2.122988 3.422947 3.612350 2.681343 3.692764 16 H 2.124167 1.094058 1.793365 3.401992 3.654231 17 H 3.104751 1.941805 2.646934 3.734950 3.312269 18 O 2.352169 1.382657 2.071350 2.789351 2.382291 6 7 8 9 10 6 H 0.000000 7 H 1.786852 0.000000 8 C 2.654114 3.403610 0.000000 9 H 3.653306 4.226756 1.090855 0.000000 10 H 2.405140 3.654622 1.090120 1.785335 0.000000 11 H 2.982918 3.684678 1.087956 1.788499 1.791356 12 C 2.727355 2.651280 2.467999 2.679418 2.700749 13 H 3.704297 3.662820 2.678871 2.426299 3.026450 14 H 3.106668 2.425326 3.411640 3.668476 3.699176 15 H 2.482696 2.956420 2.711117 3.044536 2.485240 16 H 4.222680 3.679532 2.700654 2.468331 3.688385 17 H 4.670433 4.146374 3.320779 3.444828 4.371387 18 O 3.756222 3.202389 2.808994 3.194651 3.788235 11 12 13 14 15 11 H 0.000000 12 C 3.402348 0.000000 13 H 3.664510 1.090714 0.000000 14 H 4.222476 1.090670 1.788263 0.000000 15 H 3.700091 1.090328 1.783738 1.782817 0.000000 16 H 3.040761 2.633909 2.408402 2.945698 3.644250 17 H 2.868344 4.313848 4.405801 4.612313 5.172160 18 O 2.430361 3.664308 3.965359 3.932044 4.463583 16 17 18 16 H 0.000000 17 H 2.198819 0.000000 18 O 2.091862 0.967714 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 7 0 -0.394715 0.002912 -0.009063 2 6 0 0.885587 -0.785998 0.325347 3 1 0 0.790827 -1.045134 1.384318 4 6 0 -0.441853 1.236380 0.860034 5 1 0 0.473758 1.804359 0.704386 6 1 0 -1.315555 1.824848 0.579490 7 1 0 -0.518876 0.926380 1.902705 8 6 0 -0.375357 0.407557 -1.458067 9 1 0 -0.349906 -0.491297 -2.075625 10 1 0 -1.278951 0.978762 -1.671620 11 1 0 0.511690 1.012444 -1.633872 12 6 0 -1.584715 -0.871681 0.271679 13 1 0 -1.550989 -1.745057 -0.380805 14 1 0 -1.562772 -1.182923 1.316767 15 1 0 -2.493904 -0.301990 0.077660 16 1 0 0.855004 -1.692082 -0.287059 17 1 0 2.655160 -0.433853 -0.392437 18 8 0 1.955694 0.050951 0.068197 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5778872 2.7218084 2.7150114 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 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. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 285.8208873246 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 150 RedAO= T NBF= 150 NBsUse= 150 1.00D-06 NBFU= 150 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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=66092092. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.393654859 A.U. after 12 cycles Convg = 0.2737D-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 7 0.002111214 0.000802641 0.001303610 2 6 -0.004316618 -0.003247217 -0.003278915 3 1 0.000465315 0.000096318 0.001613014 4 6 -0.000342697 -0.000776819 0.000183655 5 1 -0.000161096 -0.000192126 -0.000428622 6 1 0.000004594 -0.000001325 0.000204760 7 1 -0.000070762 -0.000057109 0.000069383 8 6 -0.000644633 0.000420860 -0.001136803 9 1 0.000010148 0.000023470 -0.000128884 10 1 -0.000046745 0.000219961 0.000021280 11 1 -0.000207225 -0.000039707 -0.000269368 12 6 0.000145487 -0.000415671 -0.000491693 13 1 0.000007677 0.000012768 -0.000017746 14 1 -0.000022382 0.000002212 0.000053799 15 1 -0.000005886 0.000141374 0.000099101 16 1 0.000063573 0.001114282 0.000594018 17 1 -0.001981917 -0.000462203 0.000170087 18 8 0.004991953 0.002358293 0.001439325 ------------------------------------------------------------------- Cartesian Forces: Max 0.004991953 RMS 0.001301533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004957565 RMS 0.000820659 Search for a local minimum. Step number 27 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 24 26 25 27 ITU= 0 -1 1 1 1 1 1 1 1 -1 1 0 1 1 1 1 1 1 1 1 ITU= 0 -1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00072 0.00239 0.00246 0.00285 0.00367 Eigenvalues --- 0.01362 0.04166 0.04949 0.05531 0.05775 Eigenvalues --- 0.05829 0.05881 0.05886 0.05910 0.06242 Eigenvalues --- 0.07208 0.09471 0.14647 0.14702 0.15483 Eigenvalues --- 0.15864 0.15997 0.16003 0.16007 0.16052 Eigenvalues --- 0.16100 0.16187 0.16453 0.17090 0.19482 Eigenvalues --- 0.24122 0.31263 0.31493 0.33074 0.33991 Eigenvalues --- 0.34692 0.34785 0.34787 0.34791 0.34798 Eigenvalues --- 0.34810 0.34873 0.34932 0.35067 0.36478 Eigenvalues --- 0.40361 0.73835 7.99766 RFO step: Lambda=-8.49677971D-04 EMin=-7.19313672D-04 Quartic linear search produced a step of -0.02245. Maximum step size ( 0.458) exceeded in Quadratic search. -- Step size scaled by 0.484 Iteration 1 RMS(Cart)= 0.02760007 RMS(Int)= 0.02553124 Iteration 2 RMS(Cart)= 0.01228674 RMS(Int)= 0.00390006 Iteration 3 RMS(Cart)= 0.00241282 RMS(Int)= 0.00014988 Iteration 4 RMS(Cart)= 0.00005580 RMS(Int)= 0.00014456 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00014456 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91127 -0.00035 -0.00027 -0.00685 -0.00712 2.90415 R2 2.85279 0.00113 0.00006 0.00078 0.00084 2.85363 R3 2.84322 0.00174 0.00010 -0.00205 -0.00195 2.84127 R4 2.84077 0.00042 0.00005 0.00500 0.00505 2.84583 R5 2.06798 0.00104 0.00006 -0.01924 -0.01917 2.04880 R6 2.06747 0.00030 0.00003 -0.01715 -0.01712 2.05035 R7 2.61284 -0.00004 0.00012 0.08234 0.08246 2.69530 R8 2.05726 -0.00021 -0.00002 -0.00145 -0.00147 2.05579 R9 2.06002 -0.00013 -0.00001 0.00019 0.00018 2.06021 R10 2.06075 0.00003 0.00000 -0.00051 -0.00051 2.06024 R11 2.06142 0.00009 0.00000 -0.00011 -0.00011 2.06131 R12 2.06003 -0.00011 0.00000 0.00063 0.00063 2.06065 R13 2.05594 -0.00007 -0.00001 -0.00135 -0.00136 2.05458 R14 2.06115 0.00002 0.00000 0.00159 0.00159 2.06274 R15 2.06107 0.00002 0.00000 0.00045 0.00045 2.06151 R16 2.06042 -0.00014 -0.00001 -0.00038 -0.00039 2.06004 R17 1.82872 -0.00105 0.00015 0.01181 0.01196 1.84067 A1 1.89588 0.00011 0.00010 0.00488 0.00495 1.90083 A2 1.91355 0.00031 0.00005 0.00732 0.00737 1.92092 A3 1.89589 -0.00012 -0.00003 -0.01580 -0.01582 1.88007 A4 1.91250 0.00011 0.00001 -0.00083 -0.00085 1.91166 A5 1.92104 -0.00014 -0.00006 0.00132 0.00126 1.92231 A6 1.92465 -0.00027 -0.00007 0.00309 0.00304 1.92769 A7 1.83315 0.00085 0.00015 0.02590 0.02563 1.85878 A8 1.85393 0.00060 0.00008 0.02339 0.02304 1.87697 A9 1.86800 0.00496 -0.00002 0.00186 0.00185 1.86985 A10 1.92105 -0.00063 0.00001 0.02192 0.02096 1.94201 A11 1.97179 -0.00252 0.00001 -0.04027 -0.04023 1.93156 A12 2.00297 -0.00250 -0.00019 -0.02445 -0.02465 1.97832 A13 1.89411 0.00027 0.00002 -0.00872 -0.00870 1.88541 A14 1.89435 0.00016 -0.00002 0.00132 0.00129 1.89564 A15 1.89693 0.00010 0.00001 0.00576 0.00577 1.90271 A16 1.93440 -0.00023 -0.00002 -0.00050 -0.00053 1.93387 A17 1.92241 -0.00013 0.00001 0.00477 0.00479 1.92720 A18 1.92081 -0.00013 0.00000 -0.00263 -0.00264 1.91817 A19 1.90065 0.00000 -0.00001 0.00940 0.00938 1.91003 A20 1.89539 0.00017 -0.00002 0.00175 0.00172 1.89711 A21 1.89193 0.00039 0.00004 -0.00298 -0.00294 1.88899 A22 1.91792 -0.00014 0.00000 -0.00446 -0.00447 1.91345 A23 1.92583 -0.00010 -0.00002 -0.00288 -0.00289 1.92294 A24 1.93140 -0.00031 0.00001 -0.00053 -0.00052 1.93088 A25 1.90675 0.00004 0.00000 0.00640 0.00640 1.91315 A26 1.90609 -0.00006 0.00000 0.00219 0.00218 1.90827 A27 1.89956 -0.00014 -0.00003 -0.00376 -0.00379 1.89578 A28 1.92207 0.00003 0.00001 -0.00265 -0.00265 1.91941 A29 1.91528 0.00004 0.00001 -0.00152 -0.00151 1.91378 A30 1.91388 0.00008 0.00001 -0.00063 -0.00061 1.91326 A31 4.29495 -0.00315 0.00094 -0.03989 -0.03896 4.25599 A32 3.76338 -0.00020 -0.01041 0.44262 0.43220 4.19559 D1 1.05781 -0.00016 -0.00001 -0.07649 -0.07680 0.98102 D2 3.09332 -0.00022 0.00010 -0.02929 -0.02893 3.06439 D3 -1.04229 -0.00012 -0.00009 -0.04415 -0.04424 -1.08653 D4 -3.13590 0.00023 0.00009 -0.07022 -0.07039 3.07689 D5 -1.10040 0.00017 0.00021 -0.02302 -0.02252 -1.12292 D6 1.04717 0.00027 0.00002 -0.03788 -0.03783 1.00935 D7 -1.03164 0.00001 0.00002 -0.07173 -0.07200 -1.10364 D8 1.00386 -0.00004 0.00014 -0.02454 -0.02413 0.97973 D9 -3.13175 0.00005 -0.00005 -0.03939 -0.03944 3.11200 D10 0.97768 0.00028 0.00026 0.01845 0.01871 0.99639 D11 3.08131 0.00025 0.00024 0.01350 0.01375 3.09506 D12 -1.11300 0.00023 0.00024 0.01444 0.01469 -1.09831 D13 -1.11244 -0.00023 0.00013 0.00711 0.00724 -1.10520 D14 0.99118 -0.00026 0.00011 0.00216 0.00228 0.99346 D15 3.08007 -0.00028 0.00011 0.00310 0.00322 3.08329 D16 3.05137 0.00012 0.00024 0.00296 0.00319 3.05457 D17 -1.12819 0.00009 0.00023 -0.00198 -0.00176 -1.12995 D18 0.96070 0.00007 0.00022 -0.00105 -0.00083 0.95987 D19 1.07064 -0.00013 -0.00003 -0.01293 -0.01296 1.05768 D20 -3.12438 -0.00019 -0.00005 -0.01181 -0.01186 -3.13624 D21 -1.02504 -0.00023 -0.00003 -0.01318 -0.01320 -1.03824 D22 -3.13328 0.00026 0.00013 -0.00304 -0.00292 -3.13620 D23 -1.04512 0.00020 0.00011 -0.00192 -0.00181 -1.04693 D24 1.05422 0.00016 0.00013 -0.00328 -0.00315 1.05107 D25 -1.01608 -0.00001 0.00002 0.00004 0.00006 -1.01602 D26 1.07209 -0.00007 0.00000 0.00116 0.00116 1.07325 D27 -3.11176 -0.00011 0.00002 -0.00020 -0.00018 -3.11194 D28 -1.09324 -0.00006 0.00006 -0.00687 -0.00681 -1.10005 D29 1.00999 -0.00003 0.00008 -0.00487 -0.00478 1.00520 D30 3.09892 -0.00005 0.00007 -0.00657 -0.00650 3.09242 D31 3.11625 -0.00004 0.00000 -0.00405 -0.00407 3.11219 D32 -1.06370 -0.00001 0.00001 -0.00205 -0.00204 -1.06574 D33 1.02523 -0.00003 0.00001 -0.00375 -0.00376 1.02147 D34 1.00414 0.00008 0.00006 -0.00588 -0.00581 0.99833 D35 3.10737 0.00011 0.00008 -0.00387 -0.00379 3.10359 D36 -1.08688 0.00010 0.00007 -0.00558 -0.00550 -1.09238 Item Value Threshold Converged? Maximum Force 0.004958 0.000450 NO RMS Force 0.000821 0.000300 NO Maximum Displacement 0.224812 0.001800 NO RMS Displacement 0.035431 0.001200 NO Predicted change in Energy=-2.661308D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.022914 -0.049129 -0.012876 2 6 0 0.845825 0.794628 0.933250 3 1 0 1.394948 0.094938 1.553204 4 6 0 -0.893594 -0.967677 0.810845 5 1 0 -1.481565 -0.354444 1.490339 6 1 0 -1.541313 -1.529541 0.137542 7 1 0 -0.256923 -1.652808 1.371071 8 6 0 -0.890671 0.846639 -0.852649 9 1 0 -0.260219 1.505654 -1.451035 10 1 0 -1.500284 0.226231 -1.510333 11 1 0 -1.519769 1.432325 -0.186848 12 6 0 0.901166 -0.855939 -0.886380 13 1 0 1.505143 -0.184446 -1.499405 14 1 0 1.547974 -1.469740 -0.257918 15 1 0 0.299511 -1.498115 -1.529802 16 1 0 1.516443 1.387442 0.320012 17 1 0 0.290403 2.497284 1.673715 18 8 0 -0.039871 1.582464 1.726453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.536810 0.000000 3 H 2.117473 1.084180 0.000000 4 C 1.510077 2.479169 2.630147 0.000000 5 H 2.116727 2.654704 2.912082 1.087877 0.000000 6 H 2.125978 3.425396 3.642068 1.090214 1.792898 7 H 2.131164 2.719868 2.411735 1.090233 1.788777 8 C 1.503536 2.491497 3.402534 2.461496 2.698397 9 H 2.131188 2.722812 3.708793 3.410958 3.688269 10 H 2.121515 3.434880 4.217211 2.679806 3.056398 11 H 2.113184 2.693940 3.648556 2.673481 2.450910 12 C 1.505947 2.457333 2.664499 2.472696 3.402602 13 H 2.136126 2.703903 3.067347 3.421205 4.229407 14 H 2.132104 2.653159 2.398290 2.712117 3.671293 15 H 2.122400 3.409069 3.639055 2.680204 3.688017 16 H 2.131706 1.084997 1.790556 3.405258 3.659492 17 H 3.070338 1.937994 2.646849 3.761961 3.362417 18 O 2.384879 1.426294 2.073995 2.840845 2.426075 6 7 8 9 10 6 H 0.000000 7 H 1.785062 0.000000 8 C 2.655192 3.404968 0.000000 9 H 3.657484 4.235585 1.090797 0.000000 10 H 2.408301 3.657763 1.090451 1.782751 0.000000 11 H 2.979655 3.679666 1.087236 1.786061 1.790714 12 C 2.732739 2.659372 2.471961 2.691611 2.706913 13 H 3.710764 3.674316 2.687258 2.444438 3.033375 14 H 3.115070 2.438190 3.415597 3.680497 3.706311 15 H 2.483880 2.957806 2.715316 3.056489 2.492591 16 H 4.229889 3.673238 2.731630 2.511396 3.714730 17 H 4.682983 4.196954 3.240691 3.324241 4.301442 18 O 3.803096 3.261961 2.813728 3.186045 3.801179 11 12 13 14 15 11 H 0.000000 12 C 3.403884 0.000000 13 H 3.672444 1.091554 0.000000 14 H 4.223515 1.090906 1.787486 0.000000 15 H 3.701457 1.090124 1.783311 1.782457 0.000000 16 H 3.078556 2.620440 2.404420 2.915217 3.637193 17 H 2.805808 4.262772 4.328505 4.588024 5.121115 18 O 2.423502 3.695708 3.989385 3.971766 4.495369 16 17 18 16 H 0.000000 17 H 2.137155 0.000000 18 O 2.106709 0.974042 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 7 0 -0.397881 0.006668 -0.010144 2 6 0 0.868028 -0.826824 0.243919 3 1 0 0.803031 -1.181665 1.266322 4 6 0 -0.478250 1.102637 1.025580 5 1 0 0.434620 1.691202 0.964444 6 1 0 -1.351603 1.719410 0.812481 7 1 0 -0.574556 0.651519 2.013419 8 6 0 -0.347131 0.615955 -1.383758 9 1 0 -0.294648 -0.177066 -2.130887 10 1 0 -1.251312 1.205597 -1.538232 11 1 0 0.536431 1.246678 -1.443666 12 6 0 -1.584391 -0.912351 0.114261 13 1 0 -1.533276 -1.683193 -0.656893 14 1 0 -1.581980 -1.373525 1.102891 15 1 0 -2.494123 -0.325512 -0.013719 16 1 0 0.862890 -1.652257 -0.460250 17 1 0 2.601585 -0.410781 -0.516022 18 8 0 1.984821 0.045802 0.083889 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5542249 2.6997405 2.6868829 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 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. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.7868548202 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 150 RedAO= T NBF= 150 NBsUse= 150 1.00D-06 NBFU= 150 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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=66092092. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.392102571 A.U. after 12 cycles Convg = 0.3354D-08 -V/T = 2.0098 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.007402121 -0.000161596 0.000661411 2 6 -0.027483145 0.010455119 0.013234002 3 1 0.003584119 -0.004650753 0.002182039 4 6 -0.000416478 0.000150589 -0.000197124 5 1 -0.000655601 -0.000352256 0.000709477 6 1 0.000057332 0.000341590 -0.000037360 7 1 0.000348816 0.000305902 0.000202819 8 6 -0.001431719 0.000973003 -0.001530976 9 1 0.000927358 -0.000362676 0.000204639 10 1 0.000261213 -0.000089343 0.000370954 11 1 -0.000485274 0.000242966 -0.000038523 12 6 -0.000672574 -0.001358610 -0.001557489 13 1 -0.000879264 0.000306661 0.000653251 14 1 -0.000404926 0.000167377 0.000323230 15 1 0.000082213 -0.000169138 -0.000111001 16 1 0.002952275 0.002205815 -0.003343893 17 1 -0.007175772 -0.003877386 0.003517981 18 8 0.023989308 -0.004127264 -0.015243437 ------------------------------------------------------------------- Cartesian Forces: Max 0.027483145 RMS 0.006202938 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.020311010 RMS 0.002760751 Search for a local minimum. Step number 28 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 24 26 25 28 27 DE= 1.55D-03 DEPred=-2.66D-04 R=-5.83D+00 Trust test=-5.83D+00 RLast= 4.74D-01 DXMaxT set to 2.29D-01 ITU= -1 0 -1 1 1 1 1 1 1 1 -1 1 0 1 1 1 1 1 1 1 ITU= 1 0 -1 1 1 0 1 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.94120. Iteration 1 RMS(Cart)= 0.02494788 RMS(Int)= 0.02280520 Iteration 2 RMS(Cart)= 0.01190744 RMS(Int)= 0.00134529 Iteration 3 RMS(Cart)= 0.00128247 RMS(Int)= 0.00001685 Iteration 4 RMS(Cart)= 0.00001712 RMS(Int)= 0.00000800 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000800 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90415 -0.00205 0.00670 0.00000 0.00670 2.91085 R2 2.85363 0.00014 -0.00079 0.00000 -0.00079 2.85284 R3 2.84127 0.00143 0.00184 0.00000 0.00184 2.84311 R4 2.84583 -0.00018 -0.00476 0.00000 -0.00476 2.84107 R5 2.04880 0.00607 0.01805 0.00000 0.01805 2.06685 R6 2.05035 0.00492 0.01612 0.00000 0.01612 2.06646 R7 2.69530 -0.02031 -0.07761 0.00000 -0.07761 2.61769 R8 2.05579 -0.00044 0.00138 0.00000 0.00138 2.05717 R9 2.06021 -0.00018 -0.00017 0.00000 -0.00017 2.06003 R10 2.06024 0.00012 0.00048 0.00000 0.00048 2.06072 R11 2.06131 0.00021 0.00010 0.00000 0.00010 2.06141 R12 2.06065 -0.00032 -0.00059 0.00000 -0.00059 2.06007 R13 2.05458 0.00039 0.00128 0.00000 0.00128 2.05586 R14 2.06274 -0.00066 -0.00149 0.00000 -0.00149 2.06124 R15 2.06151 -0.00015 -0.00042 0.00000 -0.00042 2.06109 R16 2.06004 0.00012 0.00036 0.00000 0.00036 2.06040 R17 1.84067 -0.00627 -0.01125 0.00000 -0.01125 1.82942 A1 1.90083 -0.00056 -0.00466 0.00000 -0.00465 1.89618 A2 1.92092 -0.00037 -0.00693 0.00000 -0.00693 1.91398 A3 1.88007 0.00136 0.01489 0.00000 0.01489 1.89496 A4 1.91166 0.00106 0.00080 0.00000 0.00080 1.91246 A5 1.92231 -0.00069 -0.00119 0.00000 -0.00119 1.92112 A6 1.92769 -0.00082 -0.00286 0.00000 -0.00287 1.92482 A7 1.85878 -0.00211 -0.02413 0.00000 -0.02410 1.83468 A8 1.87697 -0.00210 -0.02168 0.00000 -0.02166 1.85531 A9 1.86985 0.00652 -0.00174 0.00000 -0.00174 1.86811 A10 1.94201 0.00030 -0.01973 0.00000 -0.01968 1.92234 A11 1.93156 -0.00069 0.03786 0.00000 0.03786 1.96942 A12 1.97832 -0.00173 0.02320 0.00000 0.02320 2.00152 A13 1.88541 0.00133 0.00819 0.00000 0.00819 1.89360 A14 1.89564 -0.00035 -0.00122 0.00000 -0.00122 1.89443 A15 1.90271 -0.00070 -0.00543 0.00000 -0.00543 1.89727 A16 1.93387 -0.00024 0.00050 0.00000 0.00050 1.93437 A17 1.92720 -0.00048 -0.00451 0.00000 -0.00451 1.92270 A18 1.91817 0.00044 0.00248 0.00000 0.00248 1.92066 A19 1.91003 -0.00152 -0.00883 0.00000 -0.00883 1.90121 A20 1.89711 -0.00037 -0.00162 0.00000 -0.00162 1.89549 A21 1.88899 0.00086 0.00277 0.00000 0.00277 1.89176 A22 1.91345 0.00068 0.00421 0.00000 0.00421 1.91766 A23 1.92294 0.00040 0.00272 0.00000 0.00272 1.92566 A24 1.93088 -0.00008 0.00049 0.00000 0.00049 1.93137 A25 1.91315 -0.00131 -0.00602 0.00000 -0.00602 1.90712 A26 1.90827 -0.00057 -0.00205 0.00000 -0.00205 1.90622 A27 1.89578 0.00059 0.00357 0.00000 0.00357 1.89934 A28 1.91941 0.00083 0.00250 0.00000 0.00250 1.92191 A29 1.91378 0.00034 0.00142 0.00000 0.00142 1.91520 A30 1.91326 0.00011 0.00058 0.00000 0.00058 1.91384 A31 4.25599 -0.00619 0.03666 0.00000 0.03666 4.29266 A32 4.19559 -0.00318 -0.40679 0.00000 -0.40679 3.78880 D1 0.98102 0.00074 0.07228 0.00000 0.07230 1.05331 D2 3.06439 -0.00111 0.02723 0.00000 0.02721 3.09160 D3 -1.08653 -0.00066 0.04163 0.00000 0.04163 -1.04490 D4 3.07689 0.00147 0.06625 0.00000 0.06627 -3.14003 D5 -1.12292 -0.00038 0.02120 0.00000 0.02118 -1.10174 D6 1.00935 0.00007 0.03561 0.00000 0.03560 1.04495 D7 -1.10364 0.00110 0.06777 0.00000 0.06778 -1.03586 D8 0.97973 -0.00076 0.02271 0.00000 0.02270 1.00243 D9 3.11200 -0.00030 0.03712 0.00000 0.03712 -3.13407 D10 0.99639 -0.00058 -0.01761 0.00000 -0.01761 0.97878 D11 3.09506 -0.00030 -0.01294 0.00000 -0.01294 3.08211 D12 -1.09831 -0.00038 -0.01382 0.00000 -0.01382 -1.11213 D13 -1.10520 -0.00043 -0.00681 0.00000 -0.00681 -1.11201 D14 0.99346 -0.00015 -0.00215 0.00000 -0.00215 0.99132 D15 3.08329 -0.00023 -0.00303 0.00000 -0.00303 3.08026 D16 3.05457 0.00034 -0.00301 0.00000 -0.00301 3.05156 D17 -1.12995 0.00062 0.00166 0.00000 0.00166 -1.12829 D18 0.95987 0.00054 0.00078 0.00000 0.00078 0.96065 D19 1.05768 0.00054 0.01220 0.00000 0.01220 1.06988 D20 -3.13624 0.00024 0.01116 0.00000 0.01116 -3.12508 D21 -1.03824 0.00042 0.01242 0.00000 0.01242 -1.02582 D22 -3.13620 0.00029 0.00275 0.00000 0.00275 -3.13345 D23 -1.04693 -0.00001 0.00170 0.00000 0.00170 -1.04522 D24 1.05107 0.00017 0.00297 0.00000 0.00297 1.05404 D25 -1.01602 -0.00041 -0.00005 0.00000 -0.00005 -1.01608 D26 1.07325 -0.00071 -0.00110 0.00000 -0.00110 1.07215 D27 -3.11194 -0.00052 0.00017 0.00000 0.00017 -3.11177 D28 -1.10005 -0.00002 0.00641 0.00000 0.00641 -1.09364 D29 1.00520 -0.00016 0.00450 0.00000 0.00450 1.00970 D30 3.09242 -0.00002 0.00611 0.00000 0.00611 3.09853 D31 3.11219 0.00024 0.00383 0.00000 0.00383 3.11602 D32 -1.06574 0.00009 0.00192 0.00000 0.00192 -1.06382 D33 1.02147 0.00024 0.00353 0.00000 0.00354 1.02501 D34 0.99833 -0.00010 0.00547 0.00000 0.00547 1.00380 D35 3.10359 -0.00025 0.00356 0.00000 0.00356 3.10715 D36 -1.09238 -0.00010 0.00518 0.00000 0.00518 -1.08721 Item Value Threshold Converged? Maximum Force 0.020311 0.000450 NO RMS Force 0.002761 0.000300 NO Maximum Displacement 0.211761 0.001800 NO RMS Displacement 0.033305 0.001200 NO Predicted change in Energy=-3.123282D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.020192 -0.045666 -0.016895 2 6 0 0.837137 0.815993 0.929271 3 1 0 1.431125 0.101452 1.506207 4 6 0 -0.893856 -0.952956 0.815336 5 1 0 -1.480362 -0.338389 1.496062 6 1 0 -1.543000 -1.518255 0.146446 7 1 0 -0.254677 -1.633226 1.379114 8 6 0 -0.884325 0.844138 -0.868403 9 1 0 -0.242968 1.488849 -1.470869 10 1 0 -1.494948 0.217169 -1.518368 11 1 0 -1.512353 1.442698 -0.212001 12 6 0 0.897121 -0.864201 -0.882250 13 1 0 1.503369 -0.196901 -1.496204 14 1 0 1.538855 -1.475987 -0.247044 15 1 0 0.294422 -1.508140 -1.523255 16 1 0 1.488878 1.418079 0.290113 17 1 0 0.267372 2.463678 1.785775 18 8 0 -0.037311 1.547429 1.716153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.540357 0.000000 3 H 2.108981 1.093730 0.000000 4 C 1.509660 2.477599 2.644732 0.000000 5 H 2.122928 2.650406 2.944540 1.088609 0.000000 6 H 2.124652 3.424410 3.649359 1.090122 1.793732 7 H 2.127010 2.719023 2.422228 1.090487 1.786780 8 C 1.504507 2.489148 3.398774 2.462644 2.710041 9 H 2.125654 2.716622 3.686521 3.407756 3.697651 10 H 2.120945 3.433387 4.209910 2.678932 3.065232 11 H 2.116562 2.686143 3.662682 2.679014 2.467949 12 C 1.503431 2.471489 2.631040 2.469266 3.403715 13 H 2.128959 2.711595 3.018063 3.414897 4.228040 14 H 2.128242 2.670074 2.360891 2.705604 3.667181 15 H 2.122954 3.422136 3.613933 2.681276 3.692486 16 H 2.124640 1.093525 1.793245 3.402218 3.654570 17 H 3.103082 1.942447 2.648130 3.736788 3.315130 18 O 2.354081 1.385222 2.071529 2.792322 2.384774 6 7 8 9 10 6 H 0.000000 7 H 1.786747 0.000000 8 C 2.654180 3.403692 0.000000 9 H 3.653556 4.227280 1.090852 0.000000 10 H 2.405329 3.654809 1.090140 1.785184 0.000000 11 H 2.982728 3.684386 1.087914 1.788356 1.791318 12 C 2.727672 2.651755 2.468231 2.680135 2.701111 13 H 3.704678 3.663497 2.679362 2.427362 3.026854 14 H 3.107161 2.426081 3.411872 3.669182 3.699595 15 H 2.482765 2.956502 2.711363 3.045238 2.485671 16 H 4.223149 3.679181 2.702528 2.470902 3.689987 17 H 4.671257 4.150004 3.315717 3.437509 4.366913 18 O 3.758923 3.205840 2.809267 3.194188 3.788987 11 12 13 14 15 11 H 0.000000 12 C 3.402438 0.000000 13 H 3.664975 1.090764 0.000000 14 H 4.222537 1.090684 1.788218 0.000000 15 H 3.700171 1.090316 1.783712 1.782796 0.000000 16 H 3.043043 2.633138 2.408174 2.943918 3.643869 17 H 2.863726 4.311580 4.402017 4.611939 5.169695 18 O 2.429916 3.666172 3.966815 3.934397 4.465457 16 17 18 16 H 0.000000 17 H 2.195987 0.000000 18 O 2.092743 0.968086 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 7 0 -0.394908 0.003187 -0.009142 2 6 0 0.884476 -0.790913 0.315324 3 1 0 0.791372 -1.063127 1.370538 4 6 0 -0.443958 1.223091 0.878833 5 1 0 0.471559 1.793650 0.732679 6 1 0 -1.317577 1.815410 0.606223 7 1 0 -0.522223 0.897354 1.916586 8 6 0 -0.373549 0.430212 -1.451618 9 1 0 -0.346548 -0.458606 -2.083465 10 1 0 -1.277129 1.004173 -1.657815 11 1 0 0.513387 1.038267 -1.616452 12 6 0 -1.584828 -0.876507 0.256437 13 1 0 -1.550107 -1.739720 -0.409464 14 1 0 -1.564149 -1.204038 1.296576 15 1 0 -2.493991 -0.304217 0.070167 16 1 0 0.855419 -1.688219 -0.309012 17 1 0 2.652420 -0.429572 -0.403639 18 8 0 1.957385 0.050130 0.069652 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5764877 2.7204809 2.7133489 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 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. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 285.7575036601 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 150 RedAO= T NBF= 150 NBsUse= 150 1.00D-06 NBFU= 150 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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=66092092. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.393660493 A.U. after 12 cycles Convg = 0.3545D-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 7 0.002414204 0.000760919 0.001246592 2 6 -0.005803092 -0.002266908 -0.002149432 3 1 0.000639414 -0.000161907 0.001621006 4 6 -0.000352116 -0.000732183 0.000179938 5 1 -0.000181311 -0.000192636 -0.000367183 6 1 0.000014974 0.000027013 0.000186389 7 1 -0.000050759 -0.000037055 0.000072621 8 6 -0.000680511 0.000440211 -0.001153686 9 1 0.000049120 0.000007158 -0.000109789 10 1 -0.000028851 0.000198638 0.000043377 11 1 -0.000218807 -0.000029358 -0.000249697 12 6 0.000085742 -0.000462467 -0.000554576 13 1 -0.000035983 0.000025851 0.000017373 14 1 -0.000039755 0.000013346 0.000067947 15 1 -0.000002109 0.000116402 0.000092092 16 1 0.000231889 0.001168264 0.000373285 17 1 -0.002199453 -0.000742099 0.000246801 18 8 0.006157404 0.001866808 0.000436940 ------------------------------------------------------------------- Cartesian Forces: Max 0.006157404 RMS 0.001405761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004897572 RMS 0.000840742 Search for a local minimum. Step number 29 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 24 26 25 28 27 29 ITU= 0 -1 0 -1 1 1 1 1 1 1 1 -1 1 0 1 1 1 1 1 1 ITU= 1 1 0 -1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00051 0.00246 0.00254 0.00288 0.00521 Eigenvalues --- 0.03444 0.04944 0.05506 0.05640 0.05788 Eigenvalues --- 0.05840 0.05881 0.05886 0.05916 0.06249 Eigenvalues --- 0.07592 0.14166 0.14680 0.15472 0.15909 Eigenvalues --- 0.15996 0.15999 0.16004 0.16052 0.16062 Eigenvalues --- 0.16183 0.16500 0.17155 0.19341 0.21592 Eigenvalues --- 0.24822 0.31482 0.32463 0.33539 0.34670 Eigenvalues --- 0.34744 0.34787 0.34788 0.34796 0.34803 Eigenvalues --- 0.34864 0.34926 0.34978 0.35429 0.37310 Eigenvalues --- 0.43224 0.76606 7.88692 RFO step: Lambda=-1.46428321D-04 EMin= 5.07514029D-04 Quartic linear search produced a step of 0.00753. Maximum step size ( 0.229) exceeded in Quadratic search. -- Step size scaled by 0.963 Iteration 1 RMS(Cart)= 0.01241300 RMS(Int)= 0.00505844 Iteration 2 RMS(Cart)= 0.00325020 RMS(Int)= 0.00005793 Iteration 3 RMS(Cart)= 0.00008076 RMS(Int)= 0.00000243 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000243 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91085 -0.00046 0.00000 0.00116 0.00116 2.91201 R2 2.85284 0.00109 0.00000 0.00048 0.00048 2.85332 R3 2.84311 0.00170 0.00000 0.00058 0.00058 2.84368 R4 2.84107 0.00039 0.00000 0.00034 0.00035 2.84142 R5 2.06685 0.00131 -0.00001 0.00028 0.00028 2.06712 R6 2.06646 0.00056 -0.00001 0.00056 0.00055 2.06701 R7 2.61769 -0.00155 0.00004 -0.00644 -0.00640 2.61129 R8 2.05717 -0.00018 0.00000 0.00016 0.00016 2.05733 R9 2.06003 -0.00014 0.00000 -0.00010 -0.00010 2.05994 R10 2.06072 0.00003 0.00000 0.00006 0.00006 2.06078 R11 2.06141 0.00009 0.00000 0.00023 0.00023 2.06164 R12 2.06007 -0.00012 0.00000 -0.00018 -0.00018 2.05988 R13 2.05586 -0.00004 0.00000 0.00023 0.00022 2.05608 R14 2.06124 -0.00001 0.00000 -0.00007 -0.00006 2.06118 R15 2.06109 0.00001 0.00000 0.00003 0.00003 2.06113 R16 2.06040 -0.00012 0.00000 -0.00016 -0.00016 2.06024 R17 1.82942 -0.00138 0.00001 -0.00539 -0.00538 1.82403 A1 1.89618 0.00006 0.00000 -0.00105 -0.00105 1.89513 A2 1.91398 0.00028 0.00000 0.00020 0.00020 1.91419 A3 1.89496 -0.00003 -0.00001 0.00121 0.00120 1.89617 A4 1.91246 0.00015 0.00000 -0.00011 -0.00011 1.91235 A5 1.92112 -0.00015 0.00000 -0.00013 -0.00013 1.92098 A6 1.92482 -0.00030 0.00000 -0.00012 -0.00012 1.92471 A7 1.83468 0.00068 0.00001 -0.00246 -0.00244 1.83224 A8 1.85531 0.00048 0.00001 -0.00066 -0.00066 1.85465 A9 1.86811 0.00490 0.00000 0.00749 0.00748 1.87559 A10 1.92234 -0.00058 0.00001 -0.00197 -0.00196 1.92038 A11 1.96942 -0.00238 -0.00002 -0.00413 -0.00415 1.96527 A12 2.00152 -0.00239 -0.00001 0.00194 0.00191 2.00343 A13 1.89360 0.00032 0.00000 -0.00009 -0.00009 1.89351 A14 1.89443 0.00011 0.00000 0.00054 0.00054 1.89496 A15 1.89727 0.00006 0.00000 -0.00070 -0.00069 1.89658 A16 1.93437 -0.00023 0.00000 0.00036 0.00036 1.93473 A17 1.92270 -0.00015 0.00000 -0.00042 -0.00041 1.92228 A18 1.92066 -0.00010 0.00000 0.00029 0.00028 1.92094 A19 1.90121 -0.00006 0.00000 -0.00052 -0.00052 1.90069 A20 1.89549 0.00014 0.00000 0.00032 0.00032 1.89581 A21 1.89176 0.00040 0.00000 -0.00031 -0.00031 1.89145 A22 1.91766 -0.00009 0.00000 0.00027 0.00027 1.91793 A23 1.92566 -0.00007 0.00000 0.00089 0.00089 1.92655 A24 1.93137 -0.00029 0.00000 -0.00067 -0.00067 1.93070 A25 1.90712 -0.00003 0.00000 -0.00060 -0.00060 1.90653 A26 1.90622 -0.00009 0.00000 -0.00044 -0.00044 1.90578 A27 1.89934 -0.00010 0.00000 0.00027 0.00026 1.89961 A28 1.92191 0.00007 0.00000 -0.00001 -0.00001 1.92190 A29 1.91520 0.00006 0.00000 0.00032 0.00032 1.91551 A30 1.91384 0.00008 0.00000 0.00046 0.00046 1.91430 A31 4.29266 -0.00334 -0.00002 -0.04351 -0.04353 4.24913 A32 3.78880 -0.00029 0.00019 0.22459 0.22478 4.01358 D1 1.05331 -0.00011 -0.00003 -0.00151 -0.00155 1.05177 D2 3.09160 -0.00024 -0.00001 -0.00518 -0.00519 3.08641 D3 -1.04490 -0.00011 -0.00002 0.00084 0.00083 -1.04406 D4 -3.14003 0.00027 -0.00003 -0.00216 -0.00219 3.14097 D5 -1.10174 0.00014 -0.00001 -0.00583 -0.00584 -1.10758 D6 1.04495 0.00027 -0.00002 0.00020 0.00018 1.04513 D7 -1.03586 0.00006 -0.00003 -0.00144 -0.00148 -1.03733 D8 1.00243 -0.00007 -0.00001 -0.00511 -0.00512 0.99731 D9 -3.13407 0.00006 -0.00002 0.00091 0.00090 -3.13316 D10 0.97878 0.00024 0.00001 -0.00216 -0.00215 0.97663 D11 3.08211 0.00021 0.00001 -0.00146 -0.00145 3.08066 D12 -1.11213 0.00019 0.00001 -0.00120 -0.00120 -1.11333 D13 -1.11201 -0.00023 0.00000 -0.00170 -0.00170 -1.11371 D14 0.99132 -0.00026 0.00000 -0.00100 -0.00100 0.99032 D15 3.08026 -0.00027 0.00000 -0.00075 -0.00075 3.07951 D16 3.05156 0.00014 0.00000 -0.00140 -0.00140 3.05017 D17 -1.12829 0.00012 0.00000 -0.00070 -0.00070 -1.12899 D18 0.96065 0.00010 0.00000 -0.00045 -0.00045 0.96020 D19 1.06988 -0.00008 -0.00001 0.00027 0.00026 1.07014 D20 -3.12508 -0.00015 -0.00001 0.00048 0.00047 -3.12460 D21 -1.02582 -0.00019 -0.00001 -0.00032 -0.00033 -1.02615 D22 -3.13345 0.00025 0.00000 -0.00096 -0.00097 -3.13442 D23 -1.04522 0.00018 0.00000 -0.00075 -0.00075 -1.04597 D24 1.05404 0.00015 0.00000 -0.00155 -0.00156 1.05248 D25 -1.01608 -0.00003 0.00000 -0.00128 -0.00128 -1.01735 D26 1.07215 -0.00010 0.00000 -0.00106 -0.00106 1.07109 D27 -3.11177 -0.00014 0.00000 -0.00187 -0.00187 -3.11364 D28 -1.09364 -0.00007 0.00000 0.00194 0.00193 -1.09171 D29 1.00970 -0.00005 0.00000 0.00129 0.00129 1.01100 D30 3.09853 -0.00006 0.00000 0.00175 0.00175 3.10028 D31 3.11602 -0.00003 0.00000 0.00256 0.00256 3.11858 D32 -1.06382 -0.00001 0.00000 0.00192 0.00192 -1.06190 D33 1.02501 -0.00002 0.00000 0.00238 0.00237 1.02738 D34 1.00380 0.00008 0.00000 0.00286 0.00286 1.00666 D35 3.10715 0.00010 0.00000 0.00222 0.00222 3.10937 D36 -1.08721 0.00009 0.00000 0.00268 0.00267 -1.08453 Item Value Threshold Converged? Maximum Force 0.004898 0.000450 NO RMS Force 0.000841 0.000300 NO Maximum Displacement 0.117122 0.001800 NO RMS Displacement 0.014470 0.001200 NO Predicted change in Energy=-7.687225D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.019783 -0.045450 -0.013924 2 6 0 0.836779 0.813191 0.936668 3 1 0 1.428021 0.094441 1.511467 4 6 0 -0.893703 -0.955456 0.815525 5 1 0 -1.478907 -0.343003 1.499402 6 1 0 -1.543801 -1.518065 0.145375 7 1 0 -0.254003 -1.637779 1.376282 8 6 0 -0.884116 0.847249 -0.862734 9 1 0 -0.242256 1.494381 -1.462283 10 1 0 -1.494308 0.222723 -1.515287 11 1 0 -1.513170 1.442502 -0.204115 12 6 0 0.897224 -0.861579 -0.882189 13 1 0 1.505145 -0.191945 -1.491872 14 1 0 1.537292 -1.476942 -0.248731 15 1 0 0.294441 -1.501507 -1.526976 16 1 0 1.492750 1.413641 0.299803 17 1 0 0.255106 2.466002 1.723796 18 8 0 -0.028420 1.543360 1.728978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.540970 0.000000 3 H 2.107729 1.093875 0.000000 4 C 1.509912 2.477369 2.641405 0.000000 5 H 2.123143 2.648746 2.939682 1.088692 0.000000 6 H 2.125230 3.424625 3.646657 1.090072 1.793982 7 H 2.126745 2.718515 2.418277 1.090518 1.786615 8 C 1.504813 2.490077 3.398460 2.463005 2.711118 9 H 2.125634 2.717223 3.686848 3.408005 3.698224 10 H 2.121376 3.434342 4.209240 2.679836 3.067349 11 H 2.116691 2.686946 3.662116 2.678360 2.468030 12 C 1.503614 2.473207 2.631598 2.469507 3.403953 13 H 2.128660 2.711976 3.017948 3.414894 4.227895 14 H 2.128095 2.672191 2.362093 2.704501 3.665957 15 H 2.123244 3.423668 3.614442 2.682754 3.694030 16 H 2.124882 1.093816 1.792375 3.402021 3.654528 17 H 3.066371 1.920859 2.654264 3.721706 3.308725 18 O 2.358410 1.381836 2.065889 2.797712 2.390603 6 7 8 9 10 6 H 0.000000 7 H 1.786909 0.000000 8 C 2.654464 3.403763 0.000000 9 H 3.654232 4.227058 1.090973 0.000000 10 H 2.406365 3.655270 1.090043 1.785373 0.000000 11 H 2.981281 3.683924 1.088033 1.789106 1.790919 12 C 2.728638 2.651132 2.468531 2.680574 2.701102 13 H 3.706108 3.662150 2.680355 2.428576 3.028071 14 H 3.106468 2.423896 3.412050 3.669913 3.699139 15 H 2.485189 2.957747 2.710511 3.044269 2.484498 16 H 4.223670 3.677107 2.705879 2.474209 3.692608 17 H 4.647609 4.149817 3.257043 3.367866 4.310964 18 O 3.765169 3.208571 2.816693 3.198792 3.797126 11 12 13 14 15 11 H 0.000000 12 C 3.402731 0.000000 13 H 3.666055 1.090729 0.000000 14 H 4.222614 1.090700 1.788198 0.000000 15 H 3.699272 1.090232 1.783813 1.783029 0.000000 16 H 3.048003 2.632183 2.405860 2.942507 3.642960 17 H 2.809127 4.275076 4.355204 4.591479 5.129347 18 O 2.439570 3.668616 3.966986 3.935100 4.469529 16 17 18 16 H 0.000000 17 H 2.160320 0.000000 18 O 2.091250 0.965237 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 7 0 -0.394753 0.001932 -0.009669 2 6 0 0.887612 -0.741001 0.412442 3 1 0 0.792696 -0.876949 1.493679 4 6 0 -0.447763 1.322899 0.719763 5 1 0 0.467284 1.872521 0.505624 6 1 0 -1.321913 1.875224 0.374718 7 1 0 -0.526891 1.127817 1.789767 8 6 0 -0.373187 0.246485 -1.494320 9 1 0 -0.342325 -0.714245 -2.010333 10 1 0 -1.278242 0.787231 -1.771198 11 1 0 0.511668 0.833129 -1.732426 12 6 0 -1.583072 -0.840859 0.362427 13 1 0 -1.543697 -1.781016 -0.189157 14 1 0 -1.563424 -1.034464 1.435627 15 1 0 -2.493413 -0.299683 0.103557 16 1 0 0.859161 -1.711600 -0.091108 17 1 0 2.607687 -0.481636 -0.402278 18 8 0 1.961644 0.058125 0.069918 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5740178 2.7183868 2.7128293 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 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. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 285.7814302972 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 150 RedAO= T NBF= 150 NBsUse= 150 1.00D-06 NBFU= 150 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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=66092092. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.393695401 A.U. after 12 cycles Convg = 0.2465D-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 7 0.001782870 0.000128496 0.000291446 2 6 -0.004144260 -0.005249852 -0.002884756 3 1 0.000554493 -0.000025617 0.001502092 4 6 -0.000052608 -0.000519448 0.000018227 5 1 -0.000287749 -0.000246296 -0.000294433 6 1 -0.000056191 -0.000000206 0.000185252 7 1 -0.000102310 -0.000083183 0.000136311 8 6 -0.000342708 0.000263260 -0.000734703 9 1 -0.000003160 -0.000083456 -0.000158535 10 1 -0.000059511 0.000276692 -0.000014089 11 1 -0.000290112 -0.000017622 -0.000341356 12 6 0.000060392 -0.000317288 -0.000336957 13 1 -0.000028383 0.000050729 -0.000020978 14 1 -0.000071738 0.000006545 0.000041941 15 1 0.000000073 0.000100213 0.000023857 16 1 -0.000017150 0.001031123 0.000532341 17 1 -0.003463330 0.002811656 0.002120027 18 8 0.006521383 0.001874252 -0.000065688 ------------------------------------------------------------------- Cartesian Forces: Max 0.006521383 RMS 0.001566696 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006593808 RMS 0.001180870 Search for a local minimum. Step number 30 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 24 26 28 27 29 30 DE= -3.49D-05 DEPred=-7.69D-05 R= 4.54D-01 Trust test= 4.54D-01 RLast= 2.30D-01 DXMaxT set to 2.29D-01 ITU= 0 0 -1 0 -1 1 1 1 1 1 1 1 -1 1 0 1 1 1 1 1 ITU= 1 1 1 0 -1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00240 0.00251 0.00288 0.00327 0.00608 Eigenvalues --- 0.03469 0.04934 0.05090 0.05535 0.05792 Eigenvalues --- 0.05827 0.05872 0.05888 0.05921 0.06160 Eigenvalues --- 0.06950 0.08045 0.14326 0.14738 0.15715 Eigenvalues --- 0.15973 0.15997 0.16003 0.16018 0.16051 Eigenvalues --- 0.16089 0.16209 0.16531 0.18633 0.19475 Eigenvalues --- 0.23811 0.31472 0.32392 0.33420 0.34644 Eigenvalues --- 0.34765 0.34787 0.34790 0.34797 0.34801 Eigenvalues --- 0.34874 0.34936 0.35005 0.35527 0.37712 Eigenvalues --- 0.43136 0.57336 7.75236 RFO step: Lambda=-8.70413140D-04 EMin= 2.39688366D-03 Quartic linear search produced a step of -0.32440. Maximum step size ( 0.229) exceeded in Quadratic search. -- Step size scaled by 0.953 Iteration 1 RMS(Cart)= 0.01807038 RMS(Int)= 0.00228907 Iteration 2 RMS(Cart)= 0.00208815 RMS(Int)= 0.00003899 Iteration 3 RMS(Cart)= 0.00001716 RMS(Int)= 0.00003548 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003548 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91201 0.00062 -0.00038 -0.01857 -0.01895 2.89306 R2 2.85332 0.00078 -0.00015 0.00712 0.00696 2.86028 R3 2.84368 0.00136 -0.00019 0.01039 0.01020 2.85389 R4 2.84142 0.00023 -0.00011 0.00506 0.00495 2.84637 R5 2.06712 0.00111 -0.00009 0.00294 0.00285 2.06998 R6 2.06701 0.00025 -0.00018 0.00139 0.00121 2.06822 R7 2.61129 0.00217 0.00208 -0.00304 -0.00097 2.61032 R8 2.05733 -0.00057 -0.00005 -0.00009 -0.00014 2.05719 R9 2.05994 -0.00008 0.00003 -0.00077 -0.00074 2.05919 R10 2.06078 0.00006 -0.00002 0.00019 0.00017 2.06095 R11 2.06164 0.00003 -0.00007 0.00032 0.00024 2.06188 R12 2.05988 -0.00012 0.00006 -0.00110 -0.00104 2.05884 R13 2.05608 -0.00005 -0.00007 0.00030 0.00023 2.05631 R14 2.06118 0.00003 0.00002 -0.00006 -0.00004 2.06114 R15 2.06113 -0.00002 -0.00001 -0.00017 -0.00018 2.06095 R16 2.06024 -0.00007 0.00005 -0.00120 -0.00115 2.05909 R17 1.82403 0.00166 0.00175 -0.01986 -0.01811 1.80592 A1 1.89513 0.00019 0.00034 0.00401 0.00434 1.89946 A2 1.91419 0.00021 -0.00007 0.00494 0.00486 1.91904 A3 1.89617 -0.00008 -0.00039 -0.00135 -0.00173 1.89444 A4 1.91235 0.00023 0.00004 0.00137 0.00138 1.91372 A5 1.92098 -0.00028 0.00004 -0.00362 -0.00357 1.91741 A6 1.92471 -0.00027 0.00004 -0.00520 -0.00516 1.91955 A7 1.83224 0.00056 0.00079 0.01209 0.01277 1.84501 A8 1.85465 0.00004 0.00021 0.01110 0.01118 1.86583 A9 1.87559 0.00659 -0.00243 0.02247 0.01991 1.89551 A10 1.92038 -0.00059 0.00064 -0.00424 -0.00374 1.91663 A11 1.96527 -0.00269 0.00135 -0.02326 -0.02203 1.94325 A12 2.00343 -0.00313 -0.00062 -0.01255 -0.01333 1.99010 A13 1.89351 0.00038 0.00003 0.00079 0.00082 1.89433 A14 1.89496 0.00015 -0.00017 0.00045 0.00028 1.89524 A15 1.89658 0.00017 0.00022 -0.00151 -0.00129 1.89529 A16 1.93473 -0.00028 -0.00012 0.00072 0.00060 1.93534 A17 1.92228 -0.00025 0.00013 -0.00188 -0.00175 1.92053 A18 1.92094 -0.00015 -0.00009 0.00141 0.00131 1.92225 A19 1.90069 -0.00007 0.00017 -0.00302 -0.00285 1.89784 A20 1.89581 0.00024 -0.00010 0.00070 0.00059 1.89641 A21 1.89145 0.00054 0.00010 0.00009 0.00019 1.89164 A22 1.91793 -0.00019 -0.00009 0.00077 0.00068 1.91861 A23 1.92655 -0.00010 -0.00029 0.00295 0.00266 1.92921 A24 1.93070 -0.00040 0.00022 -0.00157 -0.00136 1.92934 A25 1.90653 -0.00004 0.00019 -0.00162 -0.00143 1.90509 A26 1.90578 -0.00007 0.00014 -0.00150 -0.00136 1.90442 A27 1.89961 -0.00006 -0.00009 -0.00360 -0.00369 1.89592 A28 1.92190 0.00008 0.00000 0.00147 0.00147 1.92337 A29 1.91551 0.00002 -0.00010 0.00194 0.00183 1.91734 A30 1.91430 0.00006 -0.00015 0.00321 0.00306 1.91736 A31 4.24913 -0.00616 0.01412 -0.14406 -0.12994 4.11919 A32 4.01358 -0.00211 -0.07292 0.17063 0.09772 4.11129 D1 1.05177 -0.00009 0.00050 -0.00522 -0.00473 1.04703 D2 3.08641 -0.00048 0.00168 0.00047 0.00215 3.08856 D3 -1.04406 -0.00051 -0.00027 0.00439 0.00412 -1.03994 D4 3.14097 0.00043 0.00071 0.00179 0.00250 -3.13972 D5 -1.10758 0.00004 0.00189 0.00748 0.00938 -1.09820 D6 1.04513 0.00002 -0.00006 0.01140 0.01135 1.05649 D7 -1.03733 0.00019 0.00048 -0.00241 -0.00194 -1.03927 D8 0.99731 -0.00021 0.00166 0.00329 0.00494 1.00225 D9 -3.13316 -0.00023 -0.00029 0.00720 0.00692 -3.12625 D10 0.97663 0.00025 0.00070 0.01300 0.01370 0.99034 D11 3.08066 0.00022 0.00047 0.01461 0.01508 3.09574 D12 -1.11333 0.00022 0.00039 0.01569 0.01608 -1.09725 D13 -1.11371 -0.00027 0.00055 0.00378 0.00433 -1.10938 D14 0.99032 -0.00029 0.00032 0.00538 0.00571 0.99602 D15 3.07951 -0.00029 0.00024 0.00646 0.00670 3.08621 D16 3.05017 0.00010 0.00045 0.01166 0.01211 3.06228 D17 -1.12899 0.00007 0.00023 0.01326 0.01349 -1.11550 D18 0.96020 0.00007 0.00014 0.01434 0.01449 0.97469 D19 1.07014 -0.00012 -0.00008 0.00044 0.00035 1.07049 D20 -3.12460 -0.00025 -0.00015 0.00001 -0.00014 -3.12475 D21 -1.02615 -0.00028 0.00011 -0.00142 -0.00132 -1.02747 D22 -3.13442 0.00038 0.00031 0.00917 0.00948 -3.12494 D23 -1.04597 0.00025 0.00024 0.00874 0.00899 -1.03698 D24 1.05248 0.00023 0.00050 0.00731 0.00781 1.06029 D25 -1.01735 0.00001 0.00041 0.00223 0.00265 -1.01471 D26 1.07109 -0.00012 0.00035 0.00181 0.00215 1.07324 D27 -3.11364 -0.00014 0.00061 0.00037 0.00098 -3.11266 D28 -1.09171 -0.00002 -0.00063 0.01773 0.01711 -1.07460 D29 1.01100 0.00001 -0.00042 0.01763 0.01721 1.02820 D30 3.10028 0.00001 -0.00057 0.01850 0.01793 3.11821 D31 3.11858 -0.00004 -0.00083 0.01579 0.01497 3.13354 D32 -1.06190 0.00000 -0.00062 0.01569 0.01507 -1.04684 D33 1.02738 0.00000 -0.00077 0.01655 0.01579 1.04317 D34 1.00666 0.00003 -0.00093 0.01980 0.01887 1.02553 D35 3.10937 0.00006 -0.00072 0.01969 0.01897 3.12834 D36 -1.08453 0.00006 -0.00087 0.02056 0.01969 -1.06484 Item Value Threshold Converged? Maximum Force 0.006594 0.000450 NO RMS Force 0.001181 0.000300 NO Maximum Displacement 0.098306 0.001800 NO RMS Displacement 0.018117 0.001200 NO Predicted change in Energy=-4.380657D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.017440 -0.043248 -0.008930 2 6 0 0.841669 0.804109 0.933250 3 1 0 1.438022 0.091065 1.512732 4 6 0 -0.893086 -0.958927 0.819171 5 1 0 -1.485032 -0.349440 1.499772 6 1 0 -1.535976 -1.526398 0.146811 7 1 0 -0.251552 -1.635338 1.385146 8 6 0 -0.883481 0.852558 -0.862305 9 1 0 -0.238006 1.493618 -1.464723 10 1 0 -1.497167 0.228630 -1.511222 11 1 0 -1.510094 1.451742 -0.204723 12 6 0 0.895587 -0.861681 -0.883735 13 1 0 1.514954 -0.191179 -1.480778 14 1 0 1.523162 -1.492680 -0.253328 15 1 0 0.285360 -1.483084 -1.538532 16 1 0 1.498897 1.412366 0.304035 17 1 0 0.203084 2.473260 1.686857 18 8 0 0.005386 1.540393 1.749688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.530943 0.000000 3 H 2.109944 1.095384 0.000000 4 C 1.513596 2.476021 2.649070 0.000000 5 H 2.126913 2.658037 2.956089 1.088619 0.000000 6 H 2.128365 3.420956 3.650560 1.089679 1.793970 7 H 2.129086 2.711133 2.418968 1.090608 1.785538 8 C 1.510213 2.490483 3.407352 2.471625 2.717732 9 H 2.128366 2.718712 3.693435 3.414715 3.706773 10 H 2.126121 3.431730 4.216462 2.684388 3.066006 11 H 2.121637 2.691691 3.673211 2.690796 2.479957 12 C 1.506233 2.465603 2.635340 2.471578 3.407469 13 H 2.129895 2.696561 3.007770 3.417288 4.231860 14 H 2.129328 2.673506 2.373703 2.696924 3.664640 15 H 2.122381 3.413274 3.621711 2.687423 3.694689 16 H 2.125097 1.094457 1.791784 3.407341 3.665730 17 H 3.042555 1.939531 2.688911 3.705992 3.294295 18 O 2.366681 1.381324 2.051620 2.814198 2.419768 6 7 8 9 10 6 H 0.000000 7 H 1.787481 0.000000 8 C 2.665238 3.411744 0.000000 9 H 3.660910 4.232293 1.091102 0.000000 10 H 2.414685 3.662633 1.089490 1.785452 0.000000 11 H 2.998927 3.693464 1.088154 1.790967 1.789724 12 C 2.723302 2.657498 2.470660 2.677689 2.703293 13 H 3.706754 3.663285 2.687822 2.431392 3.041387 14 H 3.085380 2.419620 3.415102 3.672488 3.696971 15 H 2.481838 2.976466 2.697906 3.023263 2.471460 16 H 4.227470 3.677141 2.710988 2.480310 3.697673 17 H 4.625293 4.144672 3.210222 3.329673 4.261095 18 O 3.788168 3.206895 2.843538 3.223952 3.822554 11 12 13 14 15 11 H 0.000000 12 C 3.405920 0.000000 13 H 3.671297 1.090710 0.000000 14 H 4.227603 1.090606 1.789023 0.000000 15 H 3.689974 1.089623 1.784448 1.784376 0.000000 16 H 3.051951 2.635540 2.399411 2.958130 3.640241 17 H 2.748918 4.267241 4.342137 4.608211 5.105152 18 O 2.474724 3.673872 3.963969 3.938940 4.475734 16 17 18 16 H 0.000000 17 H 2.171825 0.000000 18 O 2.082517 0.955653 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 7 0 -0.391532 -0.006776 -0.005783 2 6 0 0.884895 0.001897 0.839465 3 1 0 0.807000 0.883201 1.485299 4 6 0 -0.451710 1.272231 -0.812935 5 1 0 0.453667 1.345769 -1.412915 6 1 0 -1.336912 1.241121 -1.447639 7 1 0 -0.513060 2.115543 -0.124104 8 6 0 -0.384632 -1.195344 -0.937449 9 1 0 -0.358295 -2.108373 -0.340634 10 1 0 -1.292246 -1.171396 -1.539655 11 1 0 0.496672 -1.128692 -1.572226 12 6 0 -1.577909 -0.084537 0.918988 13 1 0 -1.527447 -1.013382 1.488504 14 1 0 -1.561632 0.772224 1.593612 15 1 0 -2.487913 -0.066687 0.319946 16 1 0 0.869281 -0.907127 1.448781 17 1 0 2.583470 -0.626228 0.145142 18 8 0 1.973034 0.093247 -0.006506 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5569077 2.7068661 2.7052268 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 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. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 285.5204679083 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 150 RedAO= T NBF= 150 NBsUse= 150 1.00D-06 NBFU= 150 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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=66092092. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.394023491 A.U. after 14 cycles Convg = 0.3189D-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 7 -0.001471423 -0.002144918 -0.002819626 2 6 0.000799886 0.002130818 0.002731948 3 1 -0.000406016 -0.000378521 -0.000396752 4 6 0.000733213 0.000750920 -0.000271044 5 1 -0.000177772 0.000093935 -0.000351480 6 1 -0.000068491 0.000030927 -0.000058565 7 1 -0.000089987 -0.000053176 -0.000089747 8 6 0.001298199 -0.000651502 0.001171363 9 1 -0.000181690 0.000015391 -0.000028131 10 1 -0.000174760 -0.000038232 -0.000076040 11 1 -0.000182975 -0.000005665 -0.000105728 12 6 -0.000583430 0.000464093 0.000412143 13 1 0.000003210 -0.000121997 -0.000089120 14 1 0.000025431 0.000018153 -0.000099948 15 1 0.000128634 -0.000341708 -0.000154931 16 1 -0.000232993 -0.000430279 -0.000449338 17 1 0.001064215 0.010835830 -0.000941340 18 8 -0.000483250 -0.010174069 0.001616336 ------------------------------------------------------------------- Cartesian Forces: Max 0.010835830 RMS 0.002194017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.010857359 RMS 0.001273625 Search for a local minimum. Step number 31 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 26 28 27 29 30 31 DE= -3.28D-04 DEPred=-4.38D-04 R= 7.49D-01 SS= 1.41D+00 RLast= 1.83D-01 DXNew= 3.8536D-01 5.4850D-01 Trust test= 7.49D-01 RLast= 1.83D-01 DXMaxT set to 3.85D-01 ITU= 1 0 0 -1 0 -1 1 1 1 1 1 1 1 -1 1 0 1 1 1 1 ITU= 1 1 1 1 0 -1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00243 0.00256 0.00288 0.00324 0.00705 Eigenvalues --- 0.03424 0.04949 0.05155 0.05494 0.05804 Eigenvalues --- 0.05860 0.05863 0.05896 0.05925 0.06186 Eigenvalues --- 0.07053 0.08683 0.14376 0.14779 0.15717 Eigenvalues --- 0.15963 0.15998 0.16004 0.16015 0.16044 Eigenvalues --- 0.16087 0.16206 0.16524 0.18131 0.19489 Eigenvalues --- 0.24509 0.31490 0.32291 0.33376 0.34632 Eigenvalues --- 0.34769 0.34788 0.34791 0.34796 0.34807 Eigenvalues --- 0.34877 0.34934 0.35023 0.35464 0.37555 Eigenvalues --- 0.43986 0.52754 7.82473 RFO step: Lambda=-6.76088537D-05 EMin= 2.43155219D-03 Quartic linear search produced a step of -0.09267. Iteration 1 RMS(Cart)= 0.00915454 RMS(Int)= 0.00007834 Iteration 2 RMS(Cart)= 0.00008328 RMS(Int)= 0.00000306 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000306 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89306 0.00289 0.00176 0.00349 0.00525 2.89831 R2 2.86028 -0.00092 -0.00065 0.00033 -0.00032 2.85997 R3 2.85389 -0.00138 -0.00095 -0.00033 -0.00128 2.85261 R4 2.84637 -0.00031 -0.00046 -0.00038 -0.00084 2.84552 R5 2.06998 -0.00018 -0.00026 0.00047 0.00020 2.07018 R6 2.06822 -0.00012 -0.00011 -0.00013 -0.00025 2.06798 R7 2.61032 0.00025 0.00009 -0.00244 -0.00235 2.60798 R8 2.05719 0.00009 0.00001 0.00027 0.00029 2.05748 R9 2.05919 0.00006 0.00007 -0.00016 -0.00009 2.05911 R10 2.06095 -0.00007 -0.00002 -0.00014 -0.00015 2.06080 R11 2.06188 -0.00008 -0.00002 -0.00016 -0.00019 2.06170 R12 2.05884 0.00016 0.00010 0.00012 0.00021 2.05905 R13 2.05631 0.00004 -0.00002 -0.00010 -0.00012 2.05619 R14 2.06114 -0.00002 0.00000 0.00002 0.00003 2.06117 R15 2.06095 -0.00006 0.00002 -0.00010 -0.00009 2.06086 R16 2.05909 0.00022 0.00011 0.00006 0.00016 2.05925 R17 1.80592 0.01086 0.00168 0.00431 0.00599 1.81191 A1 1.89946 -0.00007 -0.00040 0.00047 0.00007 1.89954 A2 1.91904 -0.00011 -0.00045 0.00148 0.00103 1.92007 A3 1.89444 0.00020 0.00016 -0.00028 -0.00012 1.89432 A4 1.91372 -0.00003 -0.00013 -0.00041 -0.00053 1.91319 A5 1.91741 -0.00002 0.00033 -0.00069 -0.00036 1.91705 A6 1.91955 0.00004 0.00048 -0.00056 -0.00009 1.91946 A7 1.84501 -0.00104 -0.00118 0.00100 -0.00017 1.84484 A8 1.86583 -0.00093 -0.00104 0.00142 0.00040 1.86623 A9 1.89551 0.00075 -0.00185 0.00440 0.00257 1.89807 A10 1.91663 0.00058 0.00035 -0.00071 -0.00035 1.91628 A11 1.94325 0.00018 0.00204 -0.00400 -0.00195 1.94130 A12 1.99010 0.00031 0.00124 -0.00157 -0.00032 1.98978 A13 1.89433 0.00009 -0.00008 0.00108 0.00100 1.89533 A14 1.89524 -0.00010 -0.00003 -0.00128 -0.00131 1.89394 A15 1.89529 0.00011 0.00012 0.00124 0.00136 1.89665 A16 1.93534 -0.00005 -0.00006 -0.00068 -0.00074 1.93460 A17 1.92053 -0.00001 0.00016 -0.00014 0.00002 1.92055 A18 1.92225 -0.00002 -0.00012 -0.00017 -0.00029 1.92196 A19 1.89784 0.00023 0.00026 0.00136 0.00163 1.89947 A20 1.89641 0.00002 -0.00006 0.00028 0.00022 1.89663 A21 1.89164 0.00017 -0.00002 0.00065 0.00063 1.89227 A22 1.91861 -0.00010 -0.00006 -0.00039 -0.00046 1.91815 A23 1.92921 -0.00013 -0.00025 -0.00040 -0.00065 1.92856 A24 1.92934 -0.00018 0.00013 -0.00142 -0.00129 1.92805 A25 1.90509 0.00013 0.00013 0.00098 0.00112 1.90621 A26 1.90442 0.00002 0.00013 -0.00044 -0.00032 1.90410 A27 1.89592 0.00040 0.00034 -0.00060 -0.00026 1.89565 A28 1.92337 -0.00010 -0.00014 -0.00002 -0.00015 1.92322 A29 1.91734 -0.00020 -0.00017 0.00042 0.00025 1.91759 A30 1.91736 -0.00023 -0.00028 -0.00035 -0.00063 1.91673 A31 4.11919 -0.00217 0.01204 0.00101 0.01305 4.13224 A32 4.11129 -0.00017 -0.00906 -0.00524 -0.01430 4.09699 D1 1.04703 0.00016 0.00044 -0.00980 -0.00936 1.03767 D2 3.08856 -0.00011 -0.00020 -0.00947 -0.00966 3.07889 D3 -1.03994 0.00014 -0.00038 -0.00792 -0.00830 -1.04824 D4 -3.13972 0.00001 -0.00023 -0.00912 -0.00935 3.13411 D5 -1.09820 -0.00026 -0.00087 -0.00878 -0.00965 -1.10785 D6 1.05649 -0.00001 -0.00105 -0.00723 -0.00828 1.04820 D7 -1.03927 0.00012 0.00018 -0.00909 -0.00891 -1.04818 D8 1.00225 -0.00016 -0.00046 -0.00875 -0.00921 0.99304 D9 -3.12625 0.00010 -0.00064 -0.00720 -0.00784 -3.13409 D10 0.99034 -0.00009 -0.00127 -0.00202 -0.00329 0.98705 D11 3.09574 -0.00017 -0.00140 -0.00296 -0.00436 3.09138 D12 -1.09725 -0.00019 -0.00149 -0.00319 -0.00468 -1.10193 D13 -1.10938 0.00011 -0.00040 -0.00387 -0.00427 -1.11365 D14 0.99602 0.00003 -0.00053 -0.00481 -0.00534 0.99069 D15 3.08621 0.00001 -0.00062 -0.00504 -0.00566 3.08055 D16 3.06228 0.00010 -0.00112 -0.00247 -0.00360 3.05868 D17 -1.11550 0.00002 -0.00125 -0.00342 -0.00467 -1.12017 D18 0.97469 -0.00001 -0.00134 -0.00364 -0.00499 0.96970 D19 1.07049 0.00014 -0.00003 0.00078 0.00075 1.07123 D20 -3.12475 0.00016 0.00001 0.00126 0.00127 -3.12348 D21 -1.02747 0.00006 0.00012 0.00009 0.00021 -1.02726 D22 -3.12494 -0.00004 -0.00088 0.00202 0.00114 -3.12380 D23 -1.03698 -0.00002 -0.00083 0.00250 0.00166 -1.03532 D24 1.06029 -0.00012 -0.00072 0.00133 0.00060 1.06090 D25 -1.01471 -0.00007 -0.00025 0.00055 0.00031 -1.01440 D26 1.07324 -0.00005 -0.00020 0.00103 0.00083 1.07407 D27 -3.11266 -0.00015 -0.00009 -0.00014 -0.00023 -3.11289 D28 -1.07460 -0.00002 -0.00159 -0.01837 -0.01995 -1.09456 D29 1.02820 -0.00005 -0.00159 -0.01806 -0.01965 1.00855 D30 3.11821 -0.00008 -0.00166 -0.01909 -0.02076 3.09745 D31 3.13354 -0.00003 -0.00139 -0.01838 -0.01976 3.11378 D32 -1.04684 -0.00007 -0.00140 -0.01807 -0.01947 -1.06630 D33 1.04317 -0.00010 -0.00146 -0.01910 -0.02057 1.02260 D34 1.02553 0.00000 -0.00175 -0.01707 -0.01882 1.00671 D35 3.12834 -0.00004 -0.00176 -0.01677 -0.01852 3.10982 D36 -1.06484 -0.00007 -0.00182 -0.01780 -0.01963 -1.08447 Item Value Threshold Converged? Maximum Force 0.010857 0.000450 NO RMS Force 0.001274 0.000300 NO Maximum Displacement 0.029947 0.001800 NO RMS Displacement 0.009165 0.001200 NO Predicted change in Energy=-3.132998D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.018499 -0.043524 -0.009677 2 6 0 0.840618 0.804408 0.936487 3 1 0 1.429617 0.090235 1.522267 4 6 0 -0.894426 -0.960990 0.815839 5 1 0 -1.485621 -0.354032 1.499587 6 1 0 -1.538710 -1.523841 0.141009 7 1 0 -0.254501 -1.641681 1.378339 8 6 0 -0.884360 0.851448 -0.862912 9 1 0 -0.240532 1.494025 -1.465299 10 1 0 -1.497586 0.227350 -1.512290 11 1 0 -1.512598 1.449682 -0.206124 12 6 0 0.895845 -0.860181 -0.884001 13 1 0 1.502038 -0.189788 -1.494559 14 1 0 1.536450 -1.476832 -0.252584 15 1 0 0.286795 -1.496433 -1.525644 16 1 0 1.505214 1.406832 0.309631 17 1 0 0.217926 2.481376 1.692341 18 8 0 0.006617 1.547713 1.746776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.533720 0.000000 3 H 2.112294 1.095492 0.000000 4 C 1.513429 2.478217 2.646751 0.000000 5 H 2.127614 2.659031 2.948983 1.088770 0.000000 6 H 2.127225 3.422678 3.650217 1.089632 1.793601 7 H 2.129880 2.716223 2.420022 1.090528 1.785608 8 C 1.509537 2.493110 3.409255 2.470473 2.719577 9 H 2.128894 2.722688 3.699402 3.414420 3.708922 10 H 2.125775 3.434632 4.218514 2.682562 3.067499 11 H 2.121459 2.694358 3.673154 2.690331 2.482652 12 C 1.505787 2.467404 2.641653 2.470766 3.407206 13 H 2.130328 2.708484 3.030659 3.416977 4.232965 14 H 2.128671 2.664982 2.370066 2.704955 3.669291 15 H 2.121863 3.415066 3.621233 2.676663 3.687623 16 H 2.127719 1.094327 1.791544 3.408973 3.669022 17 H 3.054159 1.941979 2.686014 3.722293 3.313421 18 O 2.370189 1.380083 2.049286 2.823493 2.429920 6 7 8 9 10 6 H 0.000000 7 H 1.787194 0.000000 8 C 2.660457 3.411103 0.000000 9 H 3.656912 4.233098 1.091004 0.000000 10 H 2.408684 3.659819 1.089604 1.785177 0.000000 11 H 2.993830 3.694571 1.088089 1.790430 1.788963 12 C 2.723628 2.655601 2.469666 2.677974 2.702958 13 H 3.701477 3.667010 2.679188 2.423352 3.028542 14 H 3.100602 2.427878 3.413753 3.668015 3.700875 15 H 2.472035 2.957569 2.706172 3.037195 2.481053 16 H 4.228800 3.678609 2.719075 2.491105 3.705048 17 H 4.640492 4.161896 3.225061 3.340020 4.277064 18 O 3.794861 3.221205 2.844134 3.222016 3.824591 11 12 13 14 15 11 H 0.000000 12 C 3.405228 0.000000 13 H 3.665509 1.090724 0.000000 14 H 4.226504 1.090560 1.788901 0.000000 15 H 3.695747 1.089709 1.784686 1.784013 0.000000 16 H 3.061867 2.633521 2.409212 2.938125 3.644410 17 H 2.768263 4.273536 4.352056 4.603113 5.116946 18 O 2.476175 3.675550 3.970068 3.935188 4.478176 16 17 18 16 H 0.000000 17 H 2.173394 0.000000 18 O 2.081111 0.958822 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 7 0 -0.392440 -0.007055 -0.005422 2 6 0 0.889831 -0.004845 0.836049 3 1 0 0.815106 0.872375 1.487971 4 6 0 -0.461753 1.282974 -0.793768 5 1 0 0.442022 1.371800 -1.394368 6 1 0 -1.347380 1.253801 -1.427891 7 1 0 -0.528779 2.116615 -0.093909 8 6 0 -0.385657 -1.181107 -0.954241 9 1 0 -0.353885 -2.103669 -0.372726 10 1 0 -1.295647 -1.151087 -1.552782 11 1 0 0.492218 -1.102442 -1.592273 12 6 0 -1.574098 -0.102725 0.922978 13 1 0 -1.529212 -1.048183 1.464986 14 1 0 -1.547087 0.733703 1.622249 15 1 0 -2.487043 -0.058942 0.329616 16 1 0 0.876320 -0.917473 1.439769 17 1 0 2.595286 -0.623013 0.142815 18 8 0 1.975652 0.092514 -0.010202 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5566305 2.7023006 2.7000410 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 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. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 285.3966488796 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 150 RedAO= T NBF= 150 NBsUse= 150 1.00D-06 NBFU= 150 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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=66092092. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.394065630 A.U. after 10 cycles Convg = 0.3901D-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 7 -0.000965844 -0.001427626 -0.001928806 2 6 0.001292219 0.001553539 0.002297786 3 1 -0.000385169 -0.000663058 -0.000751663 4 6 0.000605716 0.000817964 -0.000225986 5 1 -0.000090628 0.000167670 -0.000386791 6 1 -0.000140967 -0.000044995 0.000005663 7 1 0.000041676 -0.000020768 -0.000086158 8 6 0.000919882 -0.000429705 0.001058481 9 1 -0.000027974 0.000010965 0.000021645 10 1 -0.000062437 -0.000080849 -0.000084014 11 1 -0.000155982 0.000056737 0.000010092 12 6 -0.000436283 0.000295028 0.000383372 13 1 -0.000035265 -0.000082586 0.000010256 14 1 0.000027945 -0.000068494 -0.000070664 15 1 0.000155354 -0.000254935 -0.000206860 16 1 -0.000266614 -0.000489713 -0.000743759 17 1 0.000474112 0.007497651 -0.000903523 18 8 -0.000949741 -0.006836826 0.001600929 ------------------------------------------------------------------- Cartesian Forces: Max 0.007497651 RMS 0.001549263 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007454068 RMS 0.000929795 Search for a local minimum. Step number 32 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 26 28 27 29 30 31 32 DE= -4.21D-05 DEPred=-3.13D-05 R= 1.34D+00 SS= 1.41D+00 RLast= 6.99D-02 DXNew= 6.4809D-01 2.0965D-01 Trust test= 1.34D+00 RLast= 6.99D-02 DXMaxT set to 3.85D-01 ITU= 1 1 0 0 -1 0 -1 1 1 1 1 1 1 1 -1 1 0 1 1 1 ITU= 1 1 1 1 1 0 -1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00210 0.00258 0.00287 0.00320 0.00706 Eigenvalues --- 0.03446 0.04938 0.05210 0.05488 0.05798 Eigenvalues --- 0.05852 0.05867 0.05884 0.05925 0.06173 Eigenvalues --- 0.07050 0.08495 0.14315 0.14768 0.15656 Eigenvalues --- 0.15941 0.15991 0.16005 0.16015 0.16038 Eigenvalues --- 0.16081 0.16222 0.16434 0.18488 0.19489 Eigenvalues --- 0.24331 0.31414 0.32372 0.33461 0.34581 Eigenvalues --- 0.34768 0.34786 0.34790 0.34797 0.34816 Eigenvalues --- 0.34872 0.34949 0.35014 0.35522 0.37650 Eigenvalues --- 0.41963 0.50549 6.42202 RFO step: Lambda=-4.09246826D-05 EMin= 2.10006383D-03 Quartic linear search produced a step of 0.23531. Iteration 1 RMS(Cart)= 0.01078003 RMS(Int)= 0.00028425 Iteration 2 RMS(Cart)= 0.00032551 RMS(Int)= 0.00000206 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000198 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89831 0.00135 0.00123 0.00068 0.00191 2.90022 R2 2.85997 -0.00088 -0.00007 0.00089 0.00082 2.86079 R3 2.85261 -0.00122 -0.00030 0.00092 0.00062 2.85323 R4 2.84552 -0.00018 -0.00020 0.00037 0.00017 2.84570 R5 2.07018 -0.00017 0.00005 0.00036 0.00041 2.07059 R6 2.06798 -0.00001 -0.00006 0.00008 0.00003 2.06800 R7 2.60798 0.00082 -0.00055 -0.00174 -0.00229 2.60569 R8 2.05748 0.00014 0.00007 -0.00012 -0.00006 2.05742 R9 2.05911 0.00010 -0.00002 -0.00017 -0.00019 2.05892 R10 2.06080 -0.00001 -0.00004 0.00001 -0.00002 2.06078 R11 2.06170 -0.00002 -0.00004 0.00006 0.00002 2.06171 R12 2.05905 0.00013 0.00005 -0.00004 0.00002 2.05907 R13 2.05619 0.00013 -0.00003 0.00005 0.00002 2.05621 R14 2.06117 -0.00008 0.00001 -0.00012 -0.00012 2.06105 R15 2.06086 0.00001 -0.00002 0.00009 0.00007 2.06093 R16 2.05925 0.00019 0.00004 -0.00009 -0.00005 2.05920 R17 1.81191 0.00745 0.00141 -0.00035 0.00106 1.81297 A1 1.89954 -0.00020 0.00002 -0.00026 -0.00025 1.89929 A2 1.92007 -0.00022 0.00024 0.00145 0.00169 1.92176 A3 1.89432 0.00027 -0.00003 -0.00054 -0.00057 1.89375 A4 1.91319 0.00008 -0.00013 0.00097 0.00084 1.91403 A5 1.91705 0.00001 -0.00008 -0.00126 -0.00135 1.91571 A6 1.91946 0.00007 -0.00002 -0.00036 -0.00038 1.91908 A7 1.84484 -0.00131 -0.00004 -0.00081 -0.00085 1.84399 A8 1.86623 -0.00101 0.00009 0.00027 0.00036 1.86659 A9 1.89807 -0.00096 0.00060 0.00698 0.00758 1.90565 A10 1.91628 0.00084 -0.00008 -0.00036 -0.00044 1.91584 A11 1.94130 0.00106 -0.00046 -0.00438 -0.00484 1.93646 A12 1.98978 0.00107 -0.00008 -0.00134 -0.00143 1.98835 A13 1.89533 -0.00003 0.00024 0.00031 0.00055 1.89588 A14 1.89394 0.00014 -0.00031 0.00043 0.00012 1.89406 A15 1.89665 -0.00010 0.00032 0.00010 0.00042 1.89707 A16 1.93460 -0.00005 -0.00017 -0.00019 -0.00037 1.93423 A17 1.92055 0.00006 0.00000 -0.00062 -0.00062 1.91993 A18 1.92196 -0.00002 -0.00007 0.00000 -0.00006 1.92190 A19 1.89947 0.00002 0.00038 0.00032 0.00071 1.90018 A20 1.89663 -0.00003 0.00005 0.00021 0.00026 1.89689 A21 1.89227 0.00011 0.00015 0.00104 0.00118 1.89345 A22 1.91815 0.00000 -0.00011 -0.00039 -0.00050 1.91765 A23 1.92856 -0.00004 -0.00015 -0.00010 -0.00025 1.92831 A24 1.92805 -0.00005 -0.00030 -0.00103 -0.00133 1.92672 A25 1.90621 -0.00002 0.00026 0.00010 0.00036 1.90657 A26 1.90410 0.00007 -0.00007 -0.00039 -0.00047 1.90364 A27 1.89565 0.00043 -0.00006 -0.00028 -0.00035 1.89531 A28 1.92322 -0.00006 -0.00004 0.00011 0.00007 1.92330 A29 1.91759 -0.00018 0.00006 0.00048 0.00054 1.91813 A30 1.91673 -0.00023 -0.00015 -0.00002 -0.00017 1.91657 A31 4.13224 -0.00231 0.00307 -0.02513 -0.02206 4.11018 A32 4.09699 0.00004 -0.00336 0.08080 0.07743 4.17443 D1 1.03767 0.00016 -0.00220 -0.01271 -0.01492 1.02275 D2 3.07889 0.00002 -0.00227 -0.01339 -0.01567 3.06323 D3 -1.04824 0.00013 -0.00195 -0.01072 -0.01267 -1.06091 D4 3.13411 0.00000 -0.00220 -0.01082 -0.01302 3.12110 D5 -1.10785 -0.00015 -0.00227 -0.01149 -0.01377 -1.12162 D6 1.04820 -0.00003 -0.00195 -0.00883 -0.01077 1.03743 D7 -1.04818 0.00011 -0.00210 -0.01073 -0.01282 -1.06100 D8 0.99304 -0.00003 -0.00217 -0.01140 -0.01357 0.97947 D9 -3.13409 0.00008 -0.00185 -0.00874 -0.01058 3.13852 D10 0.98705 -0.00022 -0.00077 -0.00372 -0.00449 0.98255 D11 3.09138 -0.00022 -0.00103 -0.00352 -0.00454 3.08684 D12 -1.10193 -0.00022 -0.00110 -0.00321 -0.00431 -1.10624 D13 -1.11365 0.00013 -0.00100 -0.00591 -0.00691 -1.12056 D14 0.99069 0.00013 -0.00126 -0.00571 -0.00696 0.98373 D15 3.08055 0.00013 -0.00133 -0.00540 -0.00673 3.07383 D16 3.05868 -0.00001 -0.00085 -0.00527 -0.00612 3.05256 D17 -1.12017 -0.00001 -0.00110 -0.00507 -0.00617 -1.12633 D18 0.96970 -0.00001 -0.00117 -0.00476 -0.00593 0.96377 D19 1.07123 0.00018 0.00018 -0.00523 -0.00505 1.06618 D20 -3.12348 0.00017 0.00030 -0.00539 -0.00510 -3.12857 D21 -1.02726 0.00015 0.00005 -0.00591 -0.00586 -1.03312 D22 -3.12380 -0.00016 0.00027 -0.00406 -0.00379 -3.12759 D23 -1.03532 -0.00017 0.00039 -0.00422 -0.00383 -1.03915 D24 1.06090 -0.00019 0.00014 -0.00474 -0.00460 1.05630 D25 -1.01440 -0.00005 0.00007 -0.00524 -0.00517 -1.01957 D26 1.07407 -0.00006 0.00019 -0.00540 -0.00521 1.06887 D27 -3.11289 -0.00008 -0.00005 -0.00592 -0.00597 -3.11886 D28 -1.09456 0.00001 -0.00469 0.00076 -0.00393 -1.09849 D29 1.00855 -0.00003 -0.00462 0.00072 -0.00391 1.00464 D30 3.09745 -0.00001 -0.00488 0.00029 -0.00459 3.09286 D31 3.11378 0.00009 -0.00465 0.00214 -0.00251 3.11127 D32 -1.06630 0.00005 -0.00458 0.00209 -0.00249 -1.06879 D33 1.02260 0.00007 -0.00484 0.00167 -0.00317 1.01943 D34 1.00671 -0.00005 -0.00443 0.00198 -0.00245 1.00426 D35 3.10982 -0.00009 -0.00436 0.00193 -0.00243 3.10739 D36 -1.08447 -0.00008 -0.00462 0.00151 -0.00311 -1.08758 Item Value Threshold Converged? Maximum Force 0.007454 0.000450 NO RMS Force 0.000930 0.000300 NO Maximum Displacement 0.068420 0.001800 NO RMS Displacement 0.010796 0.001200 NO Predicted change in Energy=-2.227664D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.019817 -0.043076 -0.007884 2 6 0 0.839207 0.802687 0.941939 3 1 0 1.417812 0.085585 1.534865 4 6 0 -0.894089 -0.965319 0.814856 5 1 0 -1.482515 -0.362776 1.504822 6 1 0 -1.541323 -1.523034 0.138750 7 1 0 -0.253300 -1.650413 1.370967 8 6 0 -0.886646 0.852473 -0.860107 9 1 0 -0.244051 1.500982 -1.457448 10 1 0 -1.494995 0.229118 -1.514776 11 1 0 -1.520868 1.444874 -0.203765 12 6 0 0.895874 -0.856726 -0.883757 13 1 0 1.499659 -0.184640 -1.494728 14 1 0 1.538677 -1.471806 -0.252980 15 1 0 0.287598 -1.494631 -1.524450 16 1 0 1.513972 1.396850 0.318045 17 1 0 0.225198 2.488426 1.656135 18 8 0 0.013897 1.557192 1.748702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.534731 0.000000 3 H 2.112677 1.095709 0.000000 4 C 1.513864 2.479175 2.639640 0.000000 5 H 2.128373 2.658107 2.934932 1.088741 0.000000 6 H 2.127618 3.423597 3.645994 1.089531 1.793268 7 H 2.130558 2.719437 2.415195 1.090516 1.785188 8 C 1.509862 2.495679 3.410943 2.471826 2.724845 9 H 2.129703 2.723623 3.703927 3.415927 3.712470 10 H 2.126256 3.436994 4.219639 2.686066 3.077087 11 H 2.122620 2.700925 3.675097 2.690626 2.487637 12 C 1.505879 2.467798 2.647659 2.470029 3.406762 13 H 2.130623 2.710785 3.042722 3.416675 4.233485 14 H 2.128437 2.662782 2.374124 2.704654 3.667072 15 H 2.121672 3.415409 3.624069 2.673744 3.686582 16 H 2.128879 1.094341 1.791456 3.409607 3.672010 17 H 3.039324 1.931010 2.685270 3.726783 3.326940 18 O 2.376465 1.378869 2.045074 2.838938 2.446427 6 7 8 9 10 6 H 0.000000 7 H 1.787062 0.000000 8 C 2.658826 3.412222 0.000000 9 H 3.657244 4.234538 1.091012 0.000000 10 H 2.409633 3.660868 1.089612 1.784877 0.000000 11 H 2.987677 3.696932 1.088099 1.790288 1.788150 12 C 2.725695 2.652229 2.469676 2.680921 2.700647 13 H 3.702313 3.665183 2.678208 2.425539 3.023169 14 H 3.105234 2.424931 3.413658 3.669650 3.699788 15 H 2.472244 2.949624 2.707231 3.043162 2.479726 16 H 4.229976 3.676644 2.728983 2.500773 3.711699 17 H 4.638413 4.176155 3.200626 3.299946 4.256550 18 O 3.807683 3.240804 2.848419 3.217001 3.832861 11 12 13 14 15 11 H 0.000000 12 C 3.405935 0.000000 13 H 3.666809 1.090661 0.000000 14 H 4.227322 1.090595 1.788925 0.000000 15 H 3.695327 1.089684 1.784952 1.783915 0.000000 16 H 3.079747 2.627733 2.405715 2.925041 3.641352 17 H 2.756261 4.253340 4.324057 4.588397 5.097525 18 O 2.486010 3.678957 3.970051 3.937831 4.483532 16 17 18 16 H 0.000000 17 H 2.154753 0.000000 18 O 2.079113 0.959382 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 7 0 -0.392581 -0.008437 -0.004078 2 6 0 0.894272 0.153625 0.816376 3 1 0 0.821576 1.139663 1.288629 4 6 0 -0.475696 1.119700 -1.010150 5 1 0 0.426535 1.109433 -1.619437 6 1 0 -1.361211 0.968991 -1.626776 7 1 0 -0.550733 2.064398 -0.470576 8 6 0 -0.383980 -1.334108 -0.726716 9 1 0 -0.338323 -2.137401 0.010131 10 1 0 -1.299734 -1.419075 -1.311035 11 1 0 0.486330 -1.365838 -1.379030 12 6 0 -1.568877 0.058037 0.933781 13 1 0 -1.517063 -0.775805 1.634898 14 1 0 -1.541580 1.005610 1.472999 15 1 0 -2.484958 -0.006877 0.347272 16 1 0 0.883456 -0.626177 1.584082 17 1 0 2.576045 -0.608283 0.250747 18 8 0 1.981676 0.090862 -0.029138 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5518661 2.6970571 2.6943429 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 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. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 285.2666085473 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 150 RedAO= T NBF= 150 NBsUse= 150 1.00D-06 NBFU= 150 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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=66092092. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.394093504 A.U. after 13 cycles Convg = 0.3686D-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 7 -0.001433281 -0.001520875 -0.002091783 2 6 0.002403795 0.000142271 0.002535711 3 1 -0.000434820 -0.000702580 -0.001159656 4 6 0.000643944 0.001157108 -0.000231334 5 1 -0.000157917 0.000358611 -0.000378343 6 1 -0.000205867 -0.000121699 -0.000020491 7 1 0.000123255 0.000013455 -0.000152006 8 6 0.000969308 -0.000447915 0.001307012 9 1 0.000084595 -0.000052042 0.000019418 10 1 -0.000002643 -0.000148779 -0.000066214 11 1 -0.000113185 0.000026191 0.000161015 12 6 -0.000465430 0.000262077 0.000542732 13 1 -0.000022890 -0.000046931 0.000009534 14 1 0.000077968 -0.000094528 -0.000113588 15 1 0.000189027 -0.000217293 -0.000299911 16 1 -0.000367526 -0.000666772 -0.000926854 17 1 -0.000894400 0.007429422 -0.000114982 18 8 -0.000393933 -0.005369722 0.000979739 ------------------------------------------------------------------- Cartesian Forces: Max 0.007429422 RMS 0.001467575 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007024616 RMS 0.001033527 Search for a local minimum. Step number 33 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 26 28 27 29 30 31 32 33 DE= -2.79D-05 DEPred=-2.23D-05 R= 1.25D+00 SS= 1.41D+00 RLast= 9.37D-02 DXNew= 6.4809D-01 2.8121D-01 Trust test= 1.25D+00 RLast= 9.37D-02 DXMaxT set to 3.85D-01 ITU= 1 1 1 0 0 -1 0 -1 1 1 1 1 1 1 1 -1 1 0 1 1 ITU= 1 1 1 1 1 1 0 -1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00225 0.00260 0.00296 0.00489 0.00974 Eigenvalues --- 0.03387 0.04894 0.05106 0.05486 0.05799 Eigenvalues --- 0.05844 0.05868 0.05879 0.05911 0.06183 Eigenvalues --- 0.06908 0.09498 0.14319 0.14747 0.15266 Eigenvalues --- 0.15911 0.15985 0.16007 0.16011 0.16023 Eigenvalues --- 0.16072 0.16233 0.16387 0.18018 0.19468 Eigenvalues --- 0.23969 0.30138 0.32209 0.32902 0.34402 Eigenvalues --- 0.34771 0.34783 0.34790 0.34796 0.34829 Eigenvalues --- 0.34861 0.34952 0.35077 0.35505 0.36609 Eigenvalues --- 0.37859 0.47447 5.96215 RFO step: Lambda=-4.54631315D-05 EMin= 2.24803887D-03 Quartic linear search produced a step of -0.19045. Iteration 1 RMS(Cart)= 0.00701509 RMS(Int)= 0.00003378 Iteration 2 RMS(Cart)= 0.00003794 RMS(Int)= 0.00000059 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90022 0.00123 -0.00036 0.00338 0.00301 2.90324 R2 2.86079 -0.00133 -0.00016 0.00061 0.00046 2.86125 R3 2.85323 -0.00171 -0.00012 -0.00006 -0.00018 2.85305 R4 2.84570 -0.00016 -0.00003 -0.00043 -0.00046 2.84524 R5 2.07059 -0.00040 -0.00008 0.00106 0.00098 2.07158 R6 2.06800 -0.00006 0.00000 0.00006 0.00005 2.06806 R7 2.60569 0.00247 0.00044 -0.00359 -0.00315 2.60254 R8 2.05742 0.00001 0.00001 0.00032 0.00033 2.05775 R9 2.05892 0.00020 0.00004 -0.00006 -0.00002 2.05889 R10 2.06078 -0.00001 0.00000 -0.00009 -0.00008 2.06069 R11 2.06171 0.00001 0.00000 -0.00003 -0.00003 2.06168 R12 2.05907 0.00013 0.00000 0.00013 0.00012 2.05919 R13 2.05621 0.00018 0.00000 0.00010 0.00010 2.05631 R14 2.06105 -0.00005 0.00002 -0.00008 -0.00006 2.06100 R15 2.06093 0.00004 -0.00001 0.00014 0.00013 2.06106 R16 2.05920 0.00020 0.00001 0.00003 0.00004 2.05924 R17 1.81297 0.00702 -0.00020 0.00194 0.00173 1.81470 A1 1.89929 -0.00022 0.00005 -0.00087 -0.00083 1.89846 A2 1.92176 -0.00028 -0.00032 0.00173 0.00141 1.92317 A3 1.89375 0.00024 0.00011 -0.00205 -0.00194 1.89181 A4 1.91403 0.00006 -0.00016 0.00163 0.00147 1.91550 A5 1.91571 0.00008 0.00026 -0.00029 -0.00004 1.91567 A6 1.91908 0.00012 0.00007 -0.00019 -0.00012 1.91896 A7 1.84399 -0.00153 0.00016 0.00030 0.00046 1.84445 A8 1.86659 -0.00133 -0.00007 0.00162 0.00155 1.86813 A9 1.90565 -0.00140 -0.00144 0.00477 0.00333 1.90898 A10 1.91584 0.00100 0.00008 0.00139 0.00147 1.91732 A11 1.93646 0.00152 0.00092 -0.00553 -0.00461 1.93185 A12 1.98835 0.00137 0.00027 -0.00204 -0.00177 1.98659 A13 1.89588 -0.00023 -0.00010 0.00097 0.00087 1.89675 A14 1.89406 0.00026 -0.00002 0.00031 0.00029 1.89434 A15 1.89707 -0.00024 -0.00008 0.00016 0.00008 1.89715 A16 1.93423 0.00001 0.00007 -0.00063 -0.00056 1.93368 A17 1.91993 0.00019 0.00012 -0.00051 -0.00039 1.91954 A18 1.92190 0.00001 0.00001 -0.00026 -0.00025 1.92165 A19 1.90018 -0.00011 -0.00013 0.00060 0.00047 1.90064 A20 1.89689 -0.00012 -0.00005 -0.00001 -0.00006 1.89683 A21 1.89345 -0.00005 -0.00023 0.00140 0.00117 1.89463 A22 1.91765 0.00008 0.00010 -0.00053 -0.00043 1.91721 A23 1.92831 0.00011 0.00005 0.00005 0.00010 1.92841 A24 1.92672 0.00008 0.00025 -0.00147 -0.00121 1.92551 A25 1.90657 -0.00010 -0.00007 0.00051 0.00044 1.90701 A26 1.90364 0.00016 0.00009 0.00010 0.00018 1.90382 A27 1.89531 0.00052 0.00007 -0.00029 -0.00022 1.89509 A28 1.92330 -0.00009 -0.00001 -0.00007 -0.00009 1.92321 A29 1.91813 -0.00022 -0.00010 0.00021 0.00011 1.91824 A30 1.91657 -0.00026 0.00003 -0.00046 -0.00043 1.91614 A31 4.11018 -0.00377 0.00420 -0.01532 -0.01111 4.09907 A32 4.17443 -0.00128 -0.01475 0.00475 -0.01000 4.16443 D1 1.02275 0.00028 0.00284 -0.01553 -0.01268 1.01007 D2 3.06323 0.00007 0.00298 -0.01303 -0.01004 3.05318 D3 -1.06091 0.00007 0.00241 -0.01164 -0.00923 -1.07014 D4 3.12110 0.00004 0.00248 -0.01302 -0.01054 3.11056 D5 -1.12162 -0.00017 0.00262 -0.01052 -0.00790 -1.12951 D6 1.03743 -0.00017 0.00205 -0.00914 -0.00709 1.03034 D7 -1.06100 0.00017 0.00244 -0.01348 -0.01104 -1.07204 D8 0.97947 -0.00004 0.00258 -0.01098 -0.00840 0.97107 D9 3.13852 -0.00004 0.00201 -0.00960 -0.00759 3.13093 D10 0.98255 -0.00028 0.00086 -0.00771 -0.00685 0.97570 D11 3.08684 -0.00025 0.00087 -0.00771 -0.00685 3.07999 D12 -1.10624 -0.00023 0.00082 -0.00776 -0.00694 -1.11318 D13 -1.12056 0.00017 0.00132 -0.01028 -0.00896 -1.12952 D14 0.98373 0.00019 0.00133 -0.01028 -0.00895 0.97477 D15 3.07383 0.00021 0.00128 -0.01032 -0.00904 3.06479 D16 3.05256 -0.00007 0.00117 -0.01089 -0.00972 3.04284 D17 -1.12633 -0.00004 0.00117 -0.01089 -0.00971 -1.13605 D18 0.96377 -0.00002 0.00113 -0.01093 -0.00980 0.95397 D19 1.06618 0.00021 0.00096 -0.01046 -0.00950 1.05668 D20 -3.12857 0.00017 0.00097 -0.01075 -0.00979 -3.13836 D21 -1.03312 0.00017 0.00112 -0.01171 -0.01059 -1.04371 D22 -3.12759 -0.00020 0.00072 -0.00945 -0.00872 -3.13631 D23 -1.03915 -0.00024 0.00073 -0.00974 -0.00901 -1.04816 D24 1.05630 -0.00024 0.00088 -0.01069 -0.00982 1.04649 D25 -1.01957 0.00001 0.00098 -0.00889 -0.00791 -1.02748 D26 1.06887 -0.00002 0.00099 -0.00919 -0.00820 1.06067 D27 -3.11886 -0.00002 0.00114 -0.01014 -0.00900 -3.12787 D28 -1.09849 0.00005 0.00075 -0.00712 -0.00637 -1.10486 D29 1.00464 -0.00002 0.00074 -0.00684 -0.00610 0.99854 D30 3.09286 0.00006 0.00087 -0.00751 -0.00663 3.08623 D31 3.11127 0.00013 0.00048 -0.00468 -0.00420 3.10707 D32 -1.06879 0.00006 0.00047 -0.00440 -0.00392 -1.07271 D33 1.01943 0.00014 0.00060 -0.00507 -0.00446 1.01497 D34 1.00426 -0.00008 0.00047 -0.00639 -0.00592 0.99834 D35 3.10739 -0.00015 0.00046 -0.00611 -0.00564 3.10174 D36 -1.08758 -0.00006 0.00059 -0.00678 -0.00618 -1.09376 Item Value Threshold Converged? Maximum Force 0.007025 0.000450 NO RMS Force 0.001034 0.000300 NO Maximum Displacement 0.017146 0.001800 NO RMS Displacement 0.007006 0.001200 NO Predicted change in Energy=-1.975717D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.021174 -0.043332 -0.008300 2 6 0 0.840042 0.801330 0.943094 3 1 0 1.410110 0.082754 1.543422 4 6 0 -0.894022 -0.966912 0.814897 5 1 0 -1.476470 -0.366622 1.512137 6 1 0 -1.547561 -1.518685 0.140002 7 1 0 -0.252542 -1.657458 1.363327 8 6 0 -0.887683 0.852356 -0.860533 9 1 0 -0.245464 1.507405 -1.451071 10 1 0 -1.489088 0.229394 -1.522066 11 1 0 -1.529807 1.437905 -0.205644 12 6 0 0.895455 -0.855654 -0.884007 13 1 0 1.495287 -0.183283 -1.498495 14 1 0 1.542158 -1.466755 -0.253231 15 1 0 0.287951 -1.497856 -1.521167 16 1 0 1.521801 1.389737 0.321305 17 1 0 0.224539 2.497499 1.650004 18 8 0 0.020755 1.563944 1.745512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.536326 0.000000 3 H 2.114785 1.096231 0.000000 4 C 1.514106 2.479938 2.634686 0.000000 5 H 2.129350 2.655965 2.921517 1.088916 0.000000 6 H 2.128032 3.424628 3.644450 1.089518 1.793059 7 H 2.130797 2.723228 2.413542 1.090471 1.785050 8 C 1.509767 2.498141 3.413377 2.473225 2.731692 9 H 2.129948 2.721928 3.706419 3.417234 3.715906 10 H 2.126179 3.439327 4.221856 2.691960 3.092214 11 H 2.123436 2.709431 3.679508 2.688656 2.491974 12 C 1.505636 2.467178 2.652903 2.469996 3.406859 13 H 2.130710 2.712963 3.054716 3.416819 4.234248 14 H 2.128411 2.658641 2.376211 2.706605 3.665915 15 H 2.121313 3.415208 3.626194 2.671359 3.686979 16 H 2.131454 1.094368 1.792832 3.410811 3.673215 17 H 3.044038 1.937926 2.692198 3.735067 3.334011 18 O 2.379275 1.377202 2.040851 2.847471 2.454226 6 7 8 9 10 6 H 0.000000 7 H 1.786857 0.000000 8 C 2.656754 3.412935 0.000000 9 H 3.658441 4.235239 1.090996 0.000000 10 H 2.412814 3.662616 1.089676 1.784644 0.000000 11 H 2.976778 3.697885 1.088150 1.790379 1.787491 12 C 2.730665 2.647885 2.469297 2.684643 2.696385 13 H 3.704983 3.663076 2.675461 2.427115 3.012864 14 H 3.115075 2.422927 3.413388 3.670972 3.698015 15 H 2.475687 2.939033 2.709622 3.053038 2.478157 16 H 4.232349 3.676887 2.736994 2.505671 3.716163 17 H 4.642217 4.192071 3.200989 3.289050 4.259442 18 O 3.813119 3.255486 2.850103 3.208147 3.838973 11 12 13 14 15 11 H 0.000000 12 C 3.406242 0.000000 13 H 3.667549 1.090632 0.000000 14 H 4.228035 1.090664 1.788904 0.000000 15 H 3.695070 1.089705 1.785015 1.783722 0.000000 16 H 3.097146 2.624284 2.405570 2.913769 3.640781 17 H 2.764760 4.256169 4.326019 4.590614 5.101295 18 O 2.495423 3.678848 3.968706 3.936340 4.485221 16 17 18 16 H 0.000000 17 H 2.162283 0.000000 18 O 2.076500 0.960300 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 7 0 -0.393284 -0.009265 -0.003898 2 6 0 0.896677 0.231770 0.794977 3 1 0 0.827535 1.261055 1.165804 4 6 0 -0.483335 1.023685 -1.107266 5 1 0 0.420305 0.967340 -1.712244 6 1 0 -1.365926 0.811039 -1.709649 7 1 0 -0.567737 2.012205 -0.654684 8 6 0 -0.384321 -1.395393 -0.602196 9 1 0 -0.324640 -2.127921 0.204100 10 1 0 -1.306498 -1.538687 -1.164736 11 1 0 0.477536 -1.482717 -1.260715 12 6 0 -1.565098 0.139694 0.929699 13 1 0 -1.511132 -0.629976 1.700525 14 1 0 -1.535004 1.130608 1.384374 15 1 0 -2.483756 0.025341 0.354851 16 1 0 0.888112 -0.467829 1.636480 17 1 0 2.580190 -0.587975 0.295621 18 8 0 1.983809 0.086729 -0.037965 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5475840 2.6943060 2.6908362 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 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. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 285.1692269226 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 150 RedAO= T NBF= 150 NBsUse= 150 1.00D-06 NBFU= 150 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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=66092092. SCF Done: E(RB3LYP) = -289.394098175 A.U. after 9 cycles Convg = 0.9886D-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 7 -0.000996643 -0.001332711 -0.001507677 2 6 0.003091530 0.000673957 0.002712646 3 1 -0.000440296 -0.000682392 -0.001769310 4 6 0.000492911 0.001276274 -0.000346863 5 1 -0.000065736 0.000420858 -0.000458108 6 1 -0.000175932 -0.000090488 -0.000083680 7 1 0.000156049 0.000037362 -0.000126196 8 6 0.000762767 -0.000477501 0.001407870 9 1 0.000111716 -0.000067694 0.000062073 10 1 0.000058599 -0.000203099 -0.000030017 11 1 0.000067551 0.000110181 0.000224787 12 6 -0.000461115 0.000056329 0.000372976 13 1 -0.000099614 0.000002063 0.000030619 14 1 0.000025962 -0.000036144 -0.000131483 15 1 0.000202257 -0.000255206 -0.000285342 16 1 -0.000264264 -0.000947542 -0.001156696 17 1 -0.000491386 0.006102889 -0.000835700 18 8 -0.001974358 -0.004587136 0.001920101 ------------------------------------------------------------------- Cartesian Forces: Max 0.006102889 RMS 0.001369574 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005908691 RMS 0.001029680 Search for a local minimum. Step number 34 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 26 28 27 29 30 31 32 33 34 DE= -4.67D-06 DEPred=-1.98D-05 R= 2.36D-01 Trust test= 2.36D-01 RLast= 5.32D-02 DXMaxT set to 3.85D-01 ITU= 0 1 1 1 0 0 -1 0 -1 1 1 1 1 1 1 1 -1 1 0 1 ITU= 1 1 1 1 1 1 1 0 -1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00192 0.00260 0.00302 0.00370 0.00961 Eigenvalues --- 0.03606 0.04985 0.05268 0.05569 0.05797 Eigenvalues --- 0.05857 0.05867 0.05885 0.05916 0.06177 Eigenvalues --- 0.06883 0.08943 0.14349 0.14797 0.15556 Eigenvalues --- 0.15934 0.15986 0.16010 0.16013 0.16027 Eigenvalues --- 0.16096 0.16248 0.16389 0.18199 0.19446 Eigenvalues --- 0.24210 0.31152 0.32503 0.33288 0.34662 Eigenvalues --- 0.34772 0.34789 0.34792 0.34799 0.34832 Eigenvalues --- 0.34876 0.34947 0.35060 0.35554 0.37701 Eigenvalues --- 0.46338 0.55433 5.06428 RFO step: Lambda=-1.08662651D-04 EMin= 1.92442199D-03 Quartic linear search produced a step of -0.57249. Iteration 1 RMS(Cart)= 0.02907180 RMS(Int)= 0.00052736 Iteration 2 RMS(Cart)= 0.00060094 RMS(Int)= 0.00000141 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000137 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90324 0.00050 -0.00173 -0.00074 -0.00247 2.90077 R2 2.86125 -0.00148 -0.00026 -0.00061 -0.00087 2.86038 R3 2.85305 -0.00189 0.00010 -0.00034 -0.00023 2.85281 R4 2.84524 -0.00007 0.00026 0.00026 0.00053 2.84577 R5 2.07158 -0.00075 -0.00056 -0.00008 -0.00065 2.07093 R6 2.06806 -0.00002 -0.00003 0.00013 0.00010 2.06815 R7 2.60254 0.00276 0.00180 0.00113 0.00293 2.60547 R8 2.05775 0.00019 -0.00019 -0.00031 -0.00050 2.05726 R9 2.05889 0.00021 0.00001 0.00004 0.00006 2.05895 R10 2.06069 0.00000 0.00005 -0.00003 0.00002 2.06071 R11 2.06168 -0.00001 0.00002 -0.00004 -0.00003 2.06166 R12 2.05919 0.00010 -0.00007 0.00003 -0.00004 2.05915 R13 2.05631 0.00015 -0.00006 0.00012 0.00006 2.05637 R14 2.06100 -0.00007 0.00003 0.00011 0.00014 2.06113 R15 2.06106 -0.00004 -0.00007 0.00001 -0.00007 2.06099 R16 2.05924 0.00020 -0.00002 0.00005 0.00003 2.05927 R17 1.81470 0.00591 -0.00099 0.00100 0.00001 1.81471 A1 1.89846 -0.00027 0.00047 0.00006 0.00053 1.89899 A2 1.92317 -0.00043 -0.00081 -0.00135 -0.00216 1.92101 A3 1.89181 0.00044 0.00111 0.00091 0.00202 1.89383 A4 1.91550 0.00001 -0.00084 -0.00079 -0.00163 1.91387 A5 1.91567 0.00013 0.00002 0.00033 0.00036 1.91603 A6 1.91896 0.00012 0.00007 0.00085 0.00092 1.91988 A7 1.84445 -0.00168 -0.00026 -0.00029 -0.00055 1.84390 A8 1.86813 -0.00133 -0.00089 -0.00100 -0.00190 1.86624 A9 1.90898 -0.00327 -0.00191 -0.00295 -0.00485 1.90413 A10 1.91732 0.00108 -0.00084 0.00015 -0.00069 1.91662 A11 1.93185 0.00237 0.00264 0.00368 0.00632 1.93818 A12 1.98659 0.00233 0.00101 0.00016 0.00116 1.98775 A13 1.89675 -0.00032 -0.00050 -0.00101 -0.00151 1.89523 A14 1.89434 0.00017 -0.00016 0.00012 -0.00005 1.89430 A15 1.89715 -0.00025 -0.00005 -0.00008 -0.00013 1.89703 A16 1.93368 0.00009 0.00032 0.00024 0.00056 1.93424 A17 1.91954 0.00023 0.00022 0.00051 0.00073 1.92028 A18 1.92165 0.00007 0.00014 0.00020 0.00034 1.92199 A19 1.90064 -0.00017 -0.00027 0.00047 0.00020 1.90085 A20 1.89683 -0.00018 0.00003 0.00000 0.00003 1.89686 A21 1.89463 -0.00015 -0.00067 -0.00100 -0.00168 1.89295 A22 1.91721 0.00015 0.00025 0.00033 0.00058 1.91779 A23 1.92841 0.00012 -0.00006 -0.00001 -0.00007 1.92834 A24 1.92551 0.00023 0.00069 0.00020 0.00090 1.92641 A25 1.90701 -0.00022 -0.00025 0.00058 0.00033 1.90734 A26 1.90382 0.00013 -0.00011 0.00023 0.00013 1.90395 A27 1.89509 0.00057 0.00013 0.00041 0.00054 1.89563 A28 1.92321 -0.00002 0.00005 -0.00044 -0.00039 1.92282 A29 1.91824 -0.00018 -0.00006 -0.00048 -0.00055 1.91770 A30 1.91614 -0.00027 0.00024 -0.00029 -0.00004 1.91610 A31 4.09907 -0.00315 0.00636 0.01243 0.01879 4.11786 A32 4.16443 -0.00041 0.00572 -0.04856 -0.04283 4.12160 D1 1.01007 0.00044 0.00726 0.02665 0.03392 1.04398 D2 3.05318 0.00024 0.00575 0.02621 0.03196 3.08515 D3 -1.07014 0.00027 0.00528 0.02400 0.02928 -1.04086 D4 3.11056 0.00002 0.00603 0.02490 0.03094 3.14149 D5 -1.12951 -0.00018 0.00452 0.02446 0.02898 -1.10053 D6 1.03034 -0.00014 0.00406 0.02225 0.02630 1.05665 D7 -1.07204 0.00019 0.00632 0.02570 0.03202 -1.04003 D8 0.97107 -0.00001 0.00481 0.02526 0.03006 1.00113 D9 3.13093 0.00002 0.00434 0.02304 0.02738 -3.12487 D10 0.97570 -0.00043 0.00392 0.03564 0.03956 1.01526 D11 3.07999 -0.00041 0.00392 0.03540 0.03932 3.11931 D12 -1.11318 -0.00038 0.00397 0.03566 0.03963 -1.07355 D13 -1.12952 0.00025 0.00513 0.03773 0.04286 -1.08666 D14 0.97477 0.00027 0.00512 0.03749 0.04262 1.01739 D15 3.06479 0.00031 0.00517 0.03775 0.04293 3.10772 D16 3.04284 0.00001 0.00556 0.03697 0.04253 3.08537 D17 -1.13605 0.00003 0.00556 0.03673 0.04229 -1.09376 D18 0.95397 0.00007 0.00561 0.03699 0.04260 0.99657 D19 1.05668 0.00033 0.00544 0.03248 0.03792 1.09459 D20 -3.13836 0.00030 0.00560 0.03315 0.03875 -3.09960 D21 -1.04371 0.00037 0.00606 0.03281 0.03887 -1.00484 D22 -3.13631 -0.00027 0.00499 0.03121 0.03621 -3.10010 D23 -1.04816 -0.00030 0.00516 0.03189 0.03705 -1.01111 D24 1.04649 -0.00022 0.00562 0.03155 0.03717 1.08365 D25 -1.02748 -0.00003 0.00453 0.03166 0.03619 -0.99129 D26 1.06067 -0.00005 0.00469 0.03234 0.03703 1.09770 D27 -3.12787 0.00002 0.00515 0.03200 0.03715 -3.09072 D28 -1.10486 0.00008 0.00365 0.02659 0.03024 -1.07462 D29 0.99854 0.00000 0.00349 0.02656 0.03005 1.02859 D30 3.08623 0.00009 0.00380 0.02659 0.03039 3.11662 D31 3.10707 0.00007 0.00240 0.02579 0.02820 3.13527 D32 -1.07271 -0.00001 0.00225 0.02576 0.02800 -1.04471 D33 1.01497 0.00009 0.00255 0.02579 0.02835 1.04332 D34 0.99834 -0.00010 0.00339 0.02602 0.02941 1.02775 D35 3.10174 -0.00018 0.00323 0.02598 0.02921 3.13096 D36 -1.09376 -0.00009 0.00354 0.02602 0.02956 -1.06420 Item Value Threshold Converged? Maximum Force 0.005909 0.000450 NO RMS Force 0.001030 0.000300 NO Maximum Displacement 0.098877 0.001800 NO RMS Displacement 0.029171 0.001200 NO Predicted change in Energy=-2.571356D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.019635 -0.042705 -0.011012 2 6 0 0.839945 0.805869 0.936265 3 1 0 1.434799 0.090928 1.515901 4 6 0 -0.893678 -0.961935 0.814936 5 1 0 -1.505593 -0.354418 1.479504 6 1 0 -1.517995 -1.545733 0.139270 7 1 0 -0.252156 -1.623124 1.398396 8 6 0 -0.886696 0.851214 -0.864323 9 1 0 -0.244986 1.478385 -1.484892 10 1 0 -1.516914 0.226101 -1.496309 11 1 0 -1.499499 1.465523 -0.207634 12 6 0 0.895619 -0.859026 -0.884918 13 1 0 1.516769 -0.189139 -1.480788 14 1 0 1.521894 -1.490546 -0.253706 15 1 0 0.286906 -1.481099 -1.540647 16 1 0 1.498925 1.414571 0.309380 17 1 0 0.223452 2.478134 1.702327 18 8 0 0.013131 1.542767 1.757435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.535021 0.000000 3 H 2.112984 1.095888 0.000000 4 C 1.513647 2.478972 2.649845 0.000000 5 H 2.127646 2.672625 2.974149 1.088654 0.000000 6 H 2.127619 3.424195 3.645924 1.089549 1.793213 7 H 2.130310 2.703009 2.407820 1.090480 1.785301 8 C 1.509644 2.495088 3.410695 2.471329 2.707417 9 H 2.129980 2.737033 3.708297 3.415431 3.706203 10 H 2.126078 3.436325 4.219513 2.672397 3.031929 11 H 2.122123 2.686382 3.670175 2.702817 2.481664 12 C 1.505915 2.468133 2.637624 2.470157 3.407483 13 H 2.131248 2.700051 3.010864 3.417282 4.233830 14 H 2.128722 2.674809 2.374901 2.693773 3.668853 15 H 2.121963 3.416309 3.623729 2.685532 3.688330 16 H 2.128926 1.094420 1.792159 3.409973 3.677722 17 H 3.057655 1.939945 2.683443 3.724180 3.326048 18 O 2.375332 1.378754 2.046293 2.825622 2.446034 6 7 8 9 10 6 H 0.000000 7 H 1.787102 0.000000 8 C 2.674153 3.412460 0.000000 9 H 3.661112 4.234708 1.090982 0.000000 10 H 2.411331 3.660404 1.089654 1.784978 0.000000 11 H 3.031229 3.697963 1.088184 1.790351 1.788059 12 C 2.710361 2.667349 2.470221 2.669164 2.715071 13 H 3.697936 3.670846 2.690540 2.425784 3.062008 14 H 3.065681 2.427812 3.414381 3.667728 3.704766 15 H 2.466570 2.991443 2.697117 3.007418 2.484002 16 H 4.230146 3.671488 2.717745 2.502940 3.710560 17 H 4.654814 4.139915 3.235273 3.373025 4.281565 18 O 3.808102 3.197210 2.856843 3.253222 3.829033 11 12 13 14 15 11 H 0.000000 12 C 3.405705 0.000000 13 H 3.668337 1.090705 0.000000 14 H 4.227207 1.090627 1.788692 0.000000 15 H 3.694692 1.089719 1.784743 1.783677 0.000000 16 H 3.043098 2.638099 2.403519 2.959273 3.643692 17 H 2.764397 4.275778 4.349625 4.611121 5.118245 18 O 2.481030 3.678236 3.968188 3.939803 4.482864 16 17 18 16 H 0.000000 17 H 2.167556 0.000000 18 O 2.078673 0.960303 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 7 0 -0.393286 -0.008772 -0.003580 2 6 0 0.893602 0.196294 0.807689 3 1 0 0.820794 1.206082 1.227209 4 6 0 -0.460591 1.046414 -1.086714 5 1 0 0.427438 0.960498 -1.710566 6 1 0 -1.363722 0.882945 -1.673867 7 1 0 -0.492243 2.029344 -0.615553 8 6 0 -0.396640 -1.381740 -0.631251 9 1 0 -0.390677 -2.132431 0.160373 10 1 0 -1.297461 -1.487222 -1.235189 11 1 0 0.490474 -1.478004 -1.254073 12 6 0 -1.571093 0.136654 0.923460 13 1 0 -1.518027 -0.631058 1.696402 14 1 0 -1.548148 1.128518 1.376393 15 1 0 -2.486375 0.016699 0.344359 16 1 0 0.882482 -0.542528 1.615014 17 1 0 2.597480 -0.573117 0.289817 18 8 0 1.979915 0.086994 -0.034296 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5538963 2.6970234 2.6940358 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 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. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 285.2572113917 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 150 RedAO= T NBF= 150 NBsUse= 150 1.00D-06 NBFU= 150 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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=66092092. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.394090925 A.U. after 10 cycles Convg = 0.8252D-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 7 -0.001233139 -0.001105311 -0.001605004 2 6 0.002701641 0.000948961 0.002185617 3 1 -0.000399000 -0.000684478 -0.001185346 4 6 0.000433074 0.001160164 -0.000287879 5 1 -0.000006304 0.000150346 -0.000183823 6 1 -0.000171506 -0.000017242 -0.000108916 7 1 0.000104221 -0.000032187 -0.000113259 8 6 0.000774191 -0.000500141 0.001059362 9 1 0.000128436 -0.000033595 0.000112608 10 1 0.000036920 -0.000105096 -0.000120257 11 1 -0.000078185 -0.000020318 0.000183503 12 6 -0.000319785 0.000143605 0.000536791 13 1 -0.000172182 0.000047724 0.000032004 14 1 0.000032624 0.000006430 -0.000091359 15 1 0.000107288 -0.000200705 -0.000202526 16 1 -0.000241177 -0.000727430 -0.000905188 17 1 -0.000201299 0.006081521 -0.000695787 18 8 -0.001495818 -0.005112248 0.001389459 ------------------------------------------------------------------- Cartesian Forces: Max 0.006081521 RMS 0.001318679 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005917044 RMS 0.000915854 Search for a local minimum. Step number 35 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 26 28 27 29 30 31 32 33 35 34 DE= 7.25D-06 DEPred=-2.57D-05 R=-2.82D-01 Trust test=-2.82D-01 RLast= 2.15D-01 DXMaxT set to 1.93D-01 ITU= -1 0 1 1 1 0 0 -1 0 -1 1 1 1 1 1 1 1 -1 1 0 ITU= 1 1 1 1 1 1 1 1 0 -1 1 1 0 1 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.54230. Iteration 1 RMS(Cart)= 0.01586701 RMS(Int)= 0.00015585 Iteration 2 RMS(Cart)= 0.00017601 RMS(Int)= 0.00000045 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90077 0.00069 0.00134 0.00000 0.00134 2.90211 R2 2.86038 -0.00104 0.00047 0.00000 0.00047 2.86085 R3 2.85281 -0.00158 0.00013 0.00000 0.00013 2.85294 R4 2.84577 -0.00037 -0.00029 0.00000 -0.00029 2.84548 R5 2.07093 -0.00040 0.00035 0.00000 0.00035 2.07128 R6 2.06815 -0.00004 -0.00005 0.00000 -0.00005 2.06810 R7 2.60547 0.00174 -0.00159 0.00000 -0.00159 2.60388 R8 2.05726 0.00019 0.00027 0.00000 0.00027 2.05753 R9 2.05895 0.00018 -0.00003 0.00000 -0.00003 2.05892 R10 2.06071 0.00002 -0.00001 0.00000 -0.00001 2.06070 R11 2.06166 0.00000 0.00001 0.00000 0.00001 2.06167 R12 2.05915 0.00011 0.00002 0.00000 0.00002 2.05917 R13 2.05637 0.00014 -0.00003 0.00000 -0.00003 2.05633 R14 2.06113 -0.00009 -0.00008 0.00000 -0.00008 2.06106 R15 2.06099 -0.00004 0.00004 0.00000 0.00004 2.06102 R16 2.05927 0.00017 -0.00001 0.00000 -0.00001 2.05926 R17 1.81471 0.00592 0.00000 0.00000 0.00000 1.81471 A1 1.89899 -0.00020 -0.00029 0.00000 -0.00029 1.89871 A2 1.92101 -0.00029 0.00117 0.00000 0.00117 1.92218 A3 1.89383 0.00025 -0.00109 0.00000 -0.00109 1.89273 A4 1.91387 0.00006 0.00088 0.00000 0.00088 1.91475 A5 1.91603 0.00008 -0.00019 0.00000 -0.00019 1.91583 A6 1.91988 0.00008 -0.00050 0.00000 -0.00050 1.91938 A7 1.84390 -0.00133 0.00030 0.00000 0.00030 1.84420 A8 1.86624 -0.00100 0.00103 0.00000 0.00103 1.86727 A9 1.90413 -0.00287 0.00263 0.00000 0.00263 1.90676 A10 1.91662 0.00094 0.00038 0.00000 0.00038 1.91700 A11 1.93818 0.00195 -0.00343 0.00000 -0.00343 1.93475 A12 1.98775 0.00189 -0.00063 0.00000 -0.00063 1.98712 A13 1.89523 0.00014 0.00082 0.00000 0.00082 1.89605 A14 1.89430 0.00001 0.00002 0.00000 0.00002 1.89432 A15 1.89703 -0.00021 0.00007 0.00000 0.00007 1.89709 A16 1.93424 0.00001 -0.00030 0.00000 -0.00030 1.93393 A17 1.92028 -0.00002 -0.00040 0.00000 -0.00040 1.91988 A18 1.92199 0.00006 -0.00018 0.00000 -0.00018 1.92180 A19 1.90085 -0.00023 -0.00011 0.00000 -0.00011 1.90074 A20 1.89686 -0.00001 -0.00002 0.00000 -0.00002 1.89684 A21 1.89295 -0.00012 0.00091 0.00000 0.00091 1.89386 A22 1.91779 0.00010 -0.00031 0.00000 -0.00031 1.91748 A23 1.92834 0.00015 0.00004 0.00000 0.00004 1.92838 A24 1.92641 0.00010 -0.00049 0.00000 -0.00049 1.92592 A25 1.90734 -0.00028 -0.00018 0.00000 -0.00018 1.90716 A26 1.90395 0.00011 -0.00007 0.00000 -0.00007 1.90388 A27 1.89563 0.00039 -0.00029 0.00000 -0.00029 1.89533 A28 1.92282 0.00004 0.00021 0.00000 0.00021 1.92303 A29 1.91770 -0.00009 0.00030 0.00000 0.00030 1.91799 A30 1.91610 -0.00017 0.00002 0.00000 0.00002 1.91612 A31 4.11786 -0.00283 -0.01019 0.00000 -0.01019 4.10767 A32 4.12160 -0.00018 0.02323 0.00000 0.02323 4.14482 D1 1.04398 0.00017 -0.01839 0.00000 -0.01839 1.02559 D2 3.08515 0.00014 -0.01733 0.00000 -0.01733 3.06781 D3 -1.04086 0.00010 -0.01588 0.00000 -0.01588 -1.05674 D4 3.14149 -0.00005 -0.01678 0.00000 -0.01678 3.12471 D5 -1.10053 -0.00008 -0.01572 0.00000 -0.01572 -1.11625 D6 1.05665 -0.00012 -0.01427 0.00000 -0.01427 1.04238 D7 -1.04003 0.00003 -0.01736 0.00000 -0.01736 -1.05739 D8 1.00113 0.00000 -0.01630 0.00000 -0.01630 0.98483 D9 -3.12487 -0.00004 -0.01485 0.00000 -0.01485 -3.13972 D10 1.01526 -0.00038 -0.02145 0.00000 -0.02145 0.99380 D11 3.11931 -0.00028 -0.02132 0.00000 -0.02132 3.09799 D12 -1.07355 -0.00032 -0.02149 0.00000 -0.02149 -1.09504 D13 -1.08666 0.00006 -0.02324 0.00000 -0.02324 -1.10990 D14 1.01739 0.00016 -0.02311 0.00000 -0.02311 0.99428 D15 3.10772 0.00012 -0.02328 0.00000 -0.02328 3.08444 D16 3.08537 -0.00014 -0.02306 0.00000 -0.02306 3.06231 D17 -1.09376 -0.00004 -0.02293 0.00000 -0.02293 -1.11669 D18 0.99657 -0.00008 -0.02310 0.00000 -0.02310 0.97346 D19 1.09459 0.00013 -0.02056 0.00000 -0.02056 1.07403 D20 -3.09960 0.00011 -0.02102 0.00000 -0.02102 -3.12062 D21 -1.00484 0.00016 -0.02108 0.00000 -0.02108 -1.02592 D22 -3.10010 -0.00025 -0.01964 0.00000 -0.01964 -3.11974 D23 -1.01111 -0.00027 -0.02009 0.00000 -0.02009 -1.03121 D24 1.08365 -0.00022 -0.02016 0.00000 -0.02016 1.06350 D25 -0.99129 -0.00005 -0.01963 0.00000 -0.01963 -1.01091 D26 1.09770 -0.00007 -0.02008 0.00000 -0.02008 1.07762 D27 -3.09072 -0.00002 -0.02015 0.00000 -0.02015 -3.11086 D28 -1.07462 0.00001 -0.01640 0.00000 -0.01640 -1.09102 D29 1.02859 -0.00004 -0.01629 0.00000 -0.01629 1.01230 D30 3.11662 0.00005 -0.01648 0.00000 -0.01648 3.10014 D31 3.13527 0.00005 -0.01529 0.00000 -0.01529 3.11997 D32 -1.04471 0.00000 -0.01519 0.00000 -0.01519 -1.05990 D33 1.04332 0.00009 -0.01537 0.00000 -0.01537 1.02794 D34 1.02775 -0.00013 -0.01595 0.00000 -0.01595 1.01180 D35 3.13096 -0.00018 -0.01584 0.00000 -0.01584 3.11511 D36 -1.06420 -0.00009 -0.01603 0.00000 -0.01603 -1.08023 Item Value Threshold Converged? Maximum Force 0.005917 0.000450 NO RMS Force 0.000916 0.000300 NO Maximum Displacement 0.053924 0.001800 NO RMS Displacement 0.015845 0.001200 NO Predicted change in Energy=-1.211678D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.020457 -0.043059 -0.009532 2 6 0 0.840029 0.803365 0.939990 3 1 0 1.421489 0.086337 1.530882 4 6 0 -0.893860 -0.964653 0.814914 5 1 0 -1.489869 -0.360866 1.497332 6 1 0 -1.534122 -1.531125 0.139447 7 1 0 -0.252193 -1.641913 1.379465 8 6 0 -0.887212 0.851848 -0.862236 9 1 0 -0.245066 1.494230 -1.466596 10 1 0 -1.501899 0.227756 -1.510342 11 1 0 -1.515987 1.450625 -0.206330 12 6 0 0.895524 -0.857208 -0.884439 13 1 0 1.505157 -0.185891 -1.490436 14 1 0 1.532922 -1.477727 -0.253415 15 1 0 0.287364 -1.490207 -1.530138 16 1 0 1.511431 1.401117 0.315807 17 1 0 0.223830 2.488880 1.673792 18 8 0 0.017208 1.554256 1.751020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.535729 0.000000 3 H 2.113960 1.096074 0.000000 4 C 1.513896 2.479496 2.641596 0.000000 5 H 2.128570 2.663548 2.945695 1.088796 0.000000 6 H 2.127843 3.424515 3.645258 1.089532 1.793129 7 H 2.130574 2.713939 2.410598 1.090475 1.785165 8 C 1.509710 2.496744 3.412202 2.472358 2.720557 9 H 2.129963 2.728806 3.707350 3.416479 3.711575 10 H 2.126133 3.438034 4.220810 2.682977 3.064755 11 H 2.122836 2.698853 3.675317 2.695097 2.486895 12 C 1.505764 2.467615 2.645882 2.470070 3.407241 13 H 2.130956 2.707026 3.034711 3.417074 4.234094 14 H 2.128553 2.666026 2.375380 2.700712 3.667391 15 H 2.121611 3.415763 3.625130 2.677829 3.687755 16 H 2.130298 1.094392 1.792525 3.410484 3.675376 17 H 3.050241 1.938848 2.688312 3.730120 3.330008 18 O 2.377473 1.377912 2.043343 2.837471 2.450170 6 7 8 9 10 6 H 0.000000 7 H 1.786969 0.000000 8 C 2.664661 3.412816 0.000000 9 H 3.659756 4.235033 1.090989 0.000000 10 H 2.411743 3.661750 1.089666 1.784797 0.000000 11 H 3.001786 3.698068 1.088166 1.790367 1.787751 12 C 2.721339 2.656742 2.469720 2.677521 2.704911 13 H 3.701809 3.666689 2.682343 2.426243 3.035438 14 H 3.092564 2.424848 3.413888 3.669547 3.701173 15 H 2.471235 2.963093 2.703875 3.032224 2.480575 16 H 4.231375 3.674475 2.728180 2.504179 3.713725 17 H 4.648123 4.168534 3.216477 3.327346 4.269605 18 O 3.810953 3.228951 2.853148 3.228845 3.834549 11 12 13 14 15 11 H 0.000000 12 C 3.406070 0.000000 13 H 3.668027 1.090665 0.000000 14 H 4.227684 1.090647 1.788807 0.000000 15 H 3.695001 1.089712 1.784890 1.783701 0.000000 16 H 3.072513 2.630583 2.404401 2.934658 3.642197 17 H 2.764018 4.265211 4.336881 4.600198 5.109044 18 O 2.488502 3.678620 3.968518 3.938029 4.484165 16 17 18 16 H 0.000000 17 H 2.164548 0.000000 18 O 2.077496 0.960301 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 7 0 -0.393285 -0.009046 -0.003735 2 6 0 0.895263 0.217449 0.800507 3 1 0 0.824428 1.238988 1.191428 4 6 0 -0.472914 1.031680 -1.100288 5 1 0 0.423893 0.960236 -1.713566 6 1 0 -1.365115 0.840072 -1.695556 7 1 0 -0.533260 2.019048 -0.641377 8 6 0 -0.389876 -1.390631 -0.612371 9 1 0 -0.354779 -2.129905 0.189190 10 1 0 -1.302539 -1.518090 -1.193898 11 1 0 0.483848 -1.483159 -1.254360 12 6 0 -1.567929 0.140303 0.926442 13 1 0 -1.514368 -0.626726 1.699972 14 1 0 -1.541219 1.132679 1.378093 15 1 0 -2.484995 0.022014 0.349841 16 1 0 0.885536 -0.498430 1.628225 17 1 0 2.588063 -0.580741 0.294098 18 8 0 1.982029 0.086816 -0.036461 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5504712 2.6955057 2.6923449 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 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. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 285.2092191681 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 150 RedAO= T NBF= 150 NBsUse= 150 1.00D-06 NBFU= 150 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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=66092092. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.394105940 A.U. after 9 cycles Convg = 0.6360D-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 7 -0.001113314 -0.001236004 -0.001555685 2 6 0.002906839 0.000800476 0.002466431 3 1 -0.000421033 -0.000678436 -0.001500927 4 6 0.000461512 0.001225057 -0.000322181 5 1 -0.000034386 0.000297396 -0.000335240 6 1 -0.000170493 -0.000056333 -0.000094653 7 1 0.000134903 0.000009900 -0.000119728 8 6 0.000768063 -0.000492019 0.001254361 9 1 0.000116317 -0.000055546 0.000081493 10 1 0.000050952 -0.000156246 -0.000070387 11 1 0.000005666 0.000050195 0.000204042 12 6 -0.000398658 0.000098534 0.000447509 13 1 -0.000133223 0.000022153 0.000030455 14 1 0.000028902 -0.000015299 -0.000115505 15 1 0.000160530 -0.000232425 -0.000244837 16 1 -0.000249855 -0.000844788 -0.001039464 17 1 -0.000361781 0.006091613 -0.000774092 18 8 -0.001750941 -0.004828227 0.001688411 ------------------------------------------------------------------- Cartesian Forces: Max 0.006091613 RMS 0.001342431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005909835 RMS 0.000974112 Search for a local minimum. Step number 36 out of a maximum of 95 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 26 28 27 29 30 31 32 33 34 35 36 ITU= 0 -1 0 1 1 1 0 0 -1 0 -1 1 1 1 1 1 1 1 -1 1 ITU= 0 1 1 1 1 1 1 1 1 0 -1 1 1 0 1 0 Eigenvalues --- 0.00161 0.00272 0.00316 0.00394 0.00926 Eigenvalues --- 0.03826 0.05008 0.05241 0.05606 0.05800 Eigenvalues --- 0.05854 0.05876 0.05913 0.05926 0.06181 Eigenvalues --- 0.06883 0.08907 0.14387 0.14914 0.15423 Eigenvalues --- 0.15944 0.15987 0.16011 0.16022 0.16090 Eigenvalues --- 0.16124 0.16235 0.16442 0.17670 0.19581 Eigenvalues --- 0.24286 0.31155 0.32467 0.33769 0.34704 Eigenvalues --- 0.34774 0.34788 0.34793 0.34801 0.34824 Eigenvalues --- 0.34921 0.34963 0.35038 0.35592 0.37695 Eigenvalues --- 0.48945 0.55629 2.27741 En-DIIS/RFO-DIIS IScMMF= 0 using points: 36 35 RFO step: Lambda=-5.71272644D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.18517 -0.18517 Iteration 1 RMS(Cart)= 0.00614046 RMS(Int)= 0.00010939 Iteration 2 RMS(Cart)= 0.00010161 RMS(Int)= 0.00000048 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000048 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90211 0.00060 0.00025 0.00469 0.00494 2.90705 R2 2.86085 -0.00129 0.00009 -0.00046 -0.00037 2.86048 R3 2.85294 -0.00176 0.00002 -0.00144 -0.00142 2.85152 R4 2.84548 -0.00021 -0.00005 -0.00017 -0.00022 2.84526 R5 2.07128 -0.00059 0.00007 -0.00009 -0.00003 2.07125 R6 2.06810 -0.00003 -0.00001 0.00022 0.00021 2.06831 R7 2.60388 0.00230 -0.00029 -0.00174 -0.00204 2.60184 R8 2.05753 0.00019 0.00005 -0.00011 -0.00006 2.05746 R9 2.05892 0.00019 -0.00001 0.00008 0.00008 2.05899 R10 2.06070 0.00001 0.00000 -0.00010 -0.00010 2.06060 R11 2.06167 -0.00001 0.00000 0.00007 0.00008 2.06175 R12 2.05917 0.00010 0.00000 0.00007 0.00008 2.05925 R13 2.05633 0.00015 -0.00001 0.00004 0.00003 2.05637 R14 2.06106 -0.00008 -0.00001 -0.00003 -0.00005 2.06101 R15 2.06102 -0.00004 0.00001 0.00012 0.00013 2.06115 R16 2.05926 0.00019 0.00000 0.00006 0.00006 2.05931 R17 1.81471 0.00591 0.00000 0.00054 0.00054 1.81525 A1 1.89871 -0.00024 -0.00005 -0.00100 -0.00106 1.89765 A2 1.92218 -0.00036 0.00022 0.00052 0.00074 1.92291 A3 1.89273 0.00036 -0.00020 -0.00082 -0.00102 1.89171 A4 1.91475 0.00004 0.00016 0.00064 0.00081 1.91556 A5 1.91583 0.00011 -0.00004 0.00064 0.00060 1.91643 A6 1.91938 0.00010 -0.00009 0.00000 -0.00009 1.91929 A7 1.84420 -0.00151 0.00006 -0.00142 -0.00137 1.84283 A8 1.86727 -0.00117 0.00019 -0.00022 -0.00003 1.86723 A9 1.90676 -0.00309 0.00049 0.00217 0.00265 1.90941 A10 1.91700 0.00101 0.00007 0.00092 0.00098 1.91798 A11 1.93475 0.00217 -0.00063 -0.00171 -0.00234 1.93240 A12 1.98712 0.00213 -0.00012 0.00023 0.00011 1.98723 A13 1.89605 -0.00011 0.00015 -0.00059 -0.00044 1.89562 A14 1.89432 0.00010 0.00000 0.00079 0.00079 1.89512 A15 1.89709 -0.00023 0.00001 -0.00037 -0.00036 1.89673 A16 1.93393 0.00005 -0.00006 0.00027 0.00021 1.93414 A17 1.91988 0.00012 -0.00007 -0.00016 -0.00023 1.91965 A18 1.92180 0.00007 -0.00003 0.00006 0.00002 1.92183 A19 1.90074 -0.00020 -0.00002 0.00036 0.00034 1.90107 A20 1.89684 -0.00010 0.00000 -0.00039 -0.00039 1.89645 A21 1.89386 -0.00014 0.00017 0.00040 0.00057 1.89443 A22 1.91748 0.00012 -0.00006 -0.00041 -0.00047 1.91701 A23 1.92838 0.00013 0.00001 0.00017 0.00018 1.92856 A24 1.92592 0.00017 -0.00009 -0.00012 -0.00021 1.92571 A25 1.90716 -0.00025 -0.00003 -0.00032 -0.00035 1.90681 A26 1.90388 0.00012 -0.00001 0.00070 0.00069 1.90457 A27 1.89533 0.00049 -0.00005 0.00076 0.00070 1.89604 A28 1.92303 0.00001 0.00004 -0.00030 -0.00026 1.92277 A29 1.91799 -0.00014 0.00006 -0.00013 -0.00008 1.91792 A30 1.91612 -0.00022 0.00000 -0.00068 -0.00068 1.91544 A31 4.10767 -0.00301 -0.00189 -0.02121 -0.02310 4.08457 A32 4.14482 -0.00030 0.00430 0.01991 0.02421 4.16903 D1 1.02559 0.00032 -0.00341 -0.00639 -0.00980 1.01579 D2 3.06781 0.00019 -0.00321 -0.00614 -0.00935 3.05846 D3 -1.05674 0.00020 -0.00294 -0.00471 -0.00765 -1.06439 D4 3.12471 -0.00001 -0.00311 -0.00591 -0.00902 3.11569 D5 -1.11625 -0.00014 -0.00291 -0.00566 -0.00857 -1.12482 D6 1.04238 -0.00013 -0.00264 -0.00423 -0.00687 1.03552 D7 -1.05739 0.00012 -0.00321 -0.00611 -0.00933 -1.06672 D8 0.98483 -0.00001 -0.00302 -0.00586 -0.00888 0.97595 D9 -3.13972 0.00000 -0.00275 -0.00442 -0.00717 3.13629 D10 0.99380 -0.00041 -0.00397 0.00144 -0.00253 0.99127 D11 3.09799 -0.00035 -0.00395 0.00188 -0.00207 3.09592 D12 -1.09504 -0.00035 -0.00398 0.00219 -0.00178 -1.09683 D13 -1.10990 0.00016 -0.00430 0.00104 -0.00327 -1.11317 D14 0.99428 0.00022 -0.00428 0.00148 -0.00280 0.99148 D15 3.08444 0.00022 -0.00431 0.00179 -0.00252 3.08191 D16 3.06231 -0.00005 -0.00427 0.00022 -0.00405 3.05826 D17 -1.11669 0.00000 -0.00425 0.00067 -0.00358 -1.12027 D18 0.97346 0.00000 -0.00428 0.00098 -0.00330 0.97016 D19 1.07403 0.00024 -0.00381 0.00508 0.00127 1.07531 D20 -3.12062 0.00021 -0.00389 0.00456 0.00067 -3.11995 D21 -1.02592 0.00028 -0.00390 0.00442 0.00052 -1.02540 D22 -3.11974 -0.00026 -0.00364 0.00457 0.00094 -3.11880 D23 -1.03121 -0.00029 -0.00372 0.00405 0.00033 -1.03087 D24 1.06350 -0.00022 -0.00373 0.00391 0.00018 1.06368 D25 -1.01091 -0.00004 -0.00363 0.00577 0.00214 -1.00878 D26 1.07762 -0.00006 -0.00372 0.00525 0.00153 1.07915 D27 -3.11086 0.00000 -0.00373 0.00511 0.00138 -3.10948 D28 -1.09102 0.00005 -0.00304 -0.00021 -0.00325 -1.09427 D29 1.01230 -0.00002 -0.00302 -0.00035 -0.00337 1.00893 D30 3.10014 0.00007 -0.00305 -0.00031 -0.00337 3.09677 D31 3.11997 0.00006 -0.00283 0.00112 -0.00171 3.11826 D32 -1.05990 0.00000 -0.00281 0.00098 -0.00183 -1.06173 D33 1.02794 0.00009 -0.00285 0.00102 -0.00183 1.02611 D34 1.01180 -0.00011 -0.00295 -0.00009 -0.00304 1.00876 D35 3.11511 -0.00018 -0.00293 -0.00022 -0.00316 3.11196 D36 -1.08023 -0.00009 -0.00297 -0.00019 -0.00316 -1.08339 Item Value Threshold Converged? Maximum Force 0.005910 0.000450 NO RMS Force 0.000974 0.000300 NO Maximum Displacement 0.035294 0.001800 NO RMS Displacement 0.006147 0.001200 NO Predicted change in Energy=-2.679748D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.021312 -0.043544 -0.009261 2 6 0 0.841129 0.801800 0.943676 3 1 0 1.414534 0.081831 1.538818 4 6 0 -0.893736 -0.966416 0.814434 5 1 0 -1.486799 -0.363604 1.500218 6 1 0 -1.536688 -1.530524 0.139480 7 1 0 -0.251239 -1.645739 1.375451 8 6 0 -0.887515 0.852337 -0.860170 9 1 0 -0.245552 1.494891 -1.464615 10 1 0 -1.502566 0.228930 -1.508659 11 1 0 -1.516152 1.450798 -0.203816 12 6 0 0.895355 -0.855390 -0.885386 13 1 0 1.502645 -0.182290 -1.491712 14 1 0 1.535277 -1.474936 -0.255844 15 1 0 0.288450 -1.489914 -1.530820 16 1 0 1.519048 1.393936 0.320988 17 1 0 0.216943 2.494683 1.655115 18 8 0 0.022465 1.558918 1.751288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.538343 0.000000 3 H 2.115165 1.096058 0.000000 4 C 1.513701 2.480534 2.636601 0.000000 5 H 2.128054 2.662170 2.935580 1.088764 0.000000 6 H 2.128285 3.426438 3.642465 1.089572 1.793265 7 H 2.130099 2.714801 2.405408 1.090423 1.784950 8 C 1.508959 2.498925 3.412954 2.472287 2.721963 9 H 2.129582 2.731505 3.711231 3.416466 3.712807 10 H 2.125217 3.440207 4.221164 2.682589 3.066706 11 H 2.122605 2.700872 3.674203 2.695767 2.489307 12 C 1.505646 2.468742 2.650415 2.470337 3.406995 13 H 2.130577 2.708718 3.043294 3.416988 4.233355 14 H 2.129004 2.665373 2.378847 2.702627 3.667664 15 H 2.122047 3.417680 3.627827 2.678027 3.688804 16 H 2.132633 1.094505 1.793224 3.411199 3.676227 17 H 3.044587 1.939486 2.696220 3.730893 3.331146 18 O 2.381036 1.376835 2.040781 2.845072 2.457031 6 7 8 9 10 6 H 0.000000 7 H 1.786974 0.000000 8 C 2.664349 3.412218 0.000000 9 H 3.659685 4.234332 1.091030 0.000000 10 H 2.411059 3.660367 1.089707 1.784567 0.000000 11 H 3.001092 3.699004 1.088182 1.790526 1.787668 12 C 2.724150 2.655318 2.468926 2.676004 2.704486 13 H 3.703521 3.665844 2.679956 2.422779 3.033262 14 H 3.097797 2.425271 3.413405 3.667745 3.701512 15 H 2.474406 2.960060 2.705329 3.032920 2.482469 16 H 4.233549 3.672252 2.734961 2.512446 3.719542 17 H 4.644854 4.176183 3.200592 3.308505 4.254388 18 O 3.817530 3.238209 2.854301 3.227687 3.836905 11 12 13 14 15 11 H 0.000000 12 C 3.405643 0.000000 13 H 3.665895 1.090640 0.000000 14 H 4.227747 1.090716 1.788678 0.000000 15 H 3.696662 1.089742 1.784847 1.783358 0.000000 16 H 3.080762 2.627508 2.402215 2.926332 3.641450 17 H 2.747534 4.258801 4.326862 4.598657 5.102187 18 O 2.490274 3.680064 3.967340 3.939727 4.487578 16 17 18 16 H 0.000000 17 H 2.164952 0.000000 18 O 2.076713 0.960587 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 7 0 -0.394156 -0.009451 -0.004061 2 6 0 0.897723 0.252000 0.789154 3 1 0 0.827353 1.290471 1.132619 4 6 0 -0.479017 0.989927 -1.137786 5 1 0 0.418203 0.900168 -1.747988 6 1 0 -1.370424 0.773224 -1.725665 7 1 0 -0.543400 1.992967 -0.714955 8 6 0 -0.388563 -1.412217 -0.560096 9 1 0 -0.350642 -2.121083 0.268407 10 1 0 -1.302239 -1.563224 -1.134425 11 1 0 0.483854 -1.527242 -1.200249 12 6 0 -1.566011 0.171121 0.923903 13 1 0 -1.508751 -0.568300 1.723574 14 1 0 -1.539728 1.178669 1.340815 15 1 0 -2.485147 0.031808 0.355291 16 1 0 0.888062 -0.425904 1.648394 17 1 0 2.579388 -0.584955 0.306330 18 8 0 1.984722 0.085572 -0.039346 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5486969 2.6927661 2.6893407 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 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. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 285.1391374132 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 150 RedAO= T NBF= 150 NBsUse= 150 1.00D-06 NBFU= 150 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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=66092092. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.394149397 A.U. after 10 cycles Convg = 0.5916D-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 7 -0.000495181 -0.001114325 -0.001142645 2 6 0.002876523 0.000575473 0.002117688 3 1 -0.000421187 -0.000609547 -0.001631900 4 6 0.000518661 0.001281496 -0.000351760 5 1 -0.000113682 0.000334011 -0.000324148 6 1 -0.000172278 -0.000019373 -0.000084637 7 1 0.000105727 -0.000054810 -0.000109601 8 6 0.000709637 -0.000434625 0.001121244 9 1 0.000079292 -0.000032011 0.000125375 10 1 0.000016917 -0.000106088 -0.000070704 11 1 -0.000006624 0.000025278 0.000224534 12 6 -0.000379962 0.000027357 0.000399805 13 1 -0.000097915 0.000000009 -0.000004783 14 1 -0.000013065 0.000039204 -0.000062748 15 1 0.000115339 -0.000208175 -0.000233864 16 1 -0.000302621 -0.000984891 -0.001045082 17 1 -0.000419829 0.005749848 -0.000956832 18 8 -0.001999753 -0.004468834 0.002030059 ------------------------------------------------------------------- Cartesian Forces: Max 0.005749848 RMS 0.001278682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005609436 RMS 0.000972906 Search for a local minimum. Step number 37 out of a maximum of 95 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 26 28 27 29 30 31 32 33 34 35 36 37 DE= -4.35D-05 DEPred=-2.68D-05 R= 1.62D+00 SS= 1.41D+00 RLast= 4.47D-02 DXNew= 3.2405D-01 1.3409D-01 Trust test= 1.62D+00 RLast= 4.47D-02 DXMaxT set to 1.93D-01 ITU= 1 0 -1 0 1 1 1 0 0 -1 0 -1 1 1 1 1 1 1 1 -1 ITU= 1 0 1 1 1 1 1 1 1 1 0 -1 1 1 0 1 0 Eigenvalues --- 0.00140 0.00264 0.00274 0.00332 0.00826 Eigenvalues --- 0.03841 0.04428 0.05029 0.05555 0.05662 Eigenvalues --- 0.05802 0.05874 0.05892 0.05943 0.06012 Eigenvalues --- 0.06335 0.08157 0.14469 0.14542 0.14996 Eigenvalues --- 0.15938 0.16002 0.16019 0.16057 0.16090 Eigenvalues --- 0.16198 0.16340 0.16683 0.17101 0.19599 Eigenvalues --- 0.24418 0.31135 0.32530 0.33598 0.34700 Eigenvalues --- 0.34743 0.34792 0.34800 0.34803 0.34811 Eigenvalues --- 0.34910 0.34972 0.35007 0.35569 0.37599 Eigenvalues --- 0.46852 0.70923 1.12656 En-DIIS/RFO-DIIS IScMMF= 0 using points: 37 36 35 RFO step: Lambda=-1.13188079D-04. DidBck=F Rises=F RFO-DIIS coefs: 6.70532 -5.96277 0.25746 Maximum step size ( 0.193) exceeded in Quadratic search. -- Step size scaled by 0.740 Iteration 1 RMS(Cart)= 0.02998051 RMS(Int)= 0.00317688 Iteration 2 RMS(Cart)= 0.00323986 RMS(Int)= 0.00003681 Iteration 3 RMS(Cart)= 0.00003769 RMS(Int)= 0.00000966 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000966 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90705 0.00001 0.02059 0.00216 0.02276 2.92980 R2 2.86048 -0.00128 -0.00165 0.00008 -0.00156 2.85892 R3 2.85152 -0.00157 -0.00602 0.00005 -0.00597 2.84555 R4 2.84526 -0.00021 -0.00088 -0.00013 -0.00101 2.84425 R5 2.07125 -0.00070 -0.00019 -0.00147 -0.00167 2.06958 R6 2.06831 -0.00013 0.00091 -0.00081 0.00010 2.06842 R7 2.60184 0.00255 -0.00829 -0.00081 -0.00910 2.59274 R8 2.05746 0.00029 -0.00031 0.00045 0.00014 2.05760 R9 2.05899 0.00017 0.00032 -0.00021 0.00012 2.05911 R10 2.06060 0.00004 -0.00042 0.00014 -0.00028 2.06032 R11 2.06175 -0.00004 0.00032 -0.00029 0.00003 2.06178 R12 2.05925 0.00009 0.00032 0.00001 0.00032 2.05957 R13 2.05637 0.00015 0.00014 0.00014 0.00028 2.05664 R14 2.06101 -0.00005 -0.00019 0.00031 0.00012 2.06113 R15 2.06115 -0.00007 0.00054 -0.00002 0.00052 2.06168 R16 2.05931 0.00019 0.00025 0.00013 0.00038 2.05969 R17 1.81525 0.00561 0.00228 0.00128 0.00356 1.81881 A1 1.89765 -0.00022 -0.00440 -0.00045 -0.00485 1.89280 A2 1.92291 -0.00042 0.00288 -0.00097 0.00191 1.92483 A3 1.89171 0.00041 -0.00411 0.00123 -0.00287 1.88884 A4 1.91556 -0.00001 0.00324 -0.00225 0.00098 1.91655 A5 1.91643 0.00010 0.00258 0.00074 0.00331 1.91974 A6 1.91929 0.00016 -0.00030 0.00172 0.00142 1.92071 A7 1.84283 -0.00149 -0.00583 -0.00097 -0.00678 1.83604 A8 1.86723 -0.00124 -0.00033 -0.00277 -0.00313 1.86410 A9 1.90941 -0.00335 0.01069 0.00368 0.01438 1.92379 A10 1.91798 0.00101 0.00408 0.00012 0.00419 1.92217 A11 1.93240 0.00228 -0.00923 -0.00227 -0.01146 1.92094 A12 1.98723 0.00232 0.00057 0.00203 0.00256 1.98979 A13 1.89562 -0.00010 -0.00200 -0.00033 -0.00233 1.89328 A14 1.89512 0.00006 0.00335 -0.00052 0.00283 1.89795 A15 1.89673 -0.00014 -0.00154 0.00243 0.00088 1.89761 A16 1.93414 0.00003 0.00094 -0.00131 -0.00036 1.93378 A17 1.91965 0.00011 -0.00091 0.00071 -0.00020 1.91945 A18 1.92183 0.00004 0.00014 -0.00090 -0.00077 1.92105 A19 1.90107 -0.00016 0.00144 0.00222 0.00366 1.90473 A20 1.89645 -0.00002 -0.00166 0.00166 0.00000 1.89645 A21 1.89443 -0.00021 0.00221 -0.00086 0.00135 1.89577 A22 1.91701 0.00010 -0.00193 -0.00025 -0.00218 1.91483 A23 1.92856 0.00013 0.00076 -0.00066 0.00009 1.92865 A24 1.92571 0.00014 -0.00078 -0.00202 -0.00280 1.92291 A25 1.90681 -0.00015 -0.00146 0.00238 0.00091 1.90772 A26 1.90457 0.00000 0.00292 -0.00203 0.00089 1.90546 A27 1.89604 0.00042 0.00303 -0.00064 0.00239 1.89842 A28 1.92277 0.00002 -0.00116 -0.00014 -0.00129 1.92147 A29 1.91792 -0.00014 -0.00038 0.00032 -0.00006 1.91785 A30 1.91544 -0.00015 -0.00286 0.00010 -0.00276 1.91268 A31 4.08457 -0.00292 -0.09554 -0.04193 -0.13747 3.94710 A32 4.16903 -0.00023 0.09773 0.03232 0.13005 4.29908 D1 1.01579 0.00038 -0.03785 -0.00046 -0.03833 0.97746 D2 3.05846 0.00024 -0.03616 -0.00210 -0.03826 3.02020 D3 -1.06439 0.00027 -0.02924 0.00086 -0.02835 -1.09274 D4 3.11569 -0.00003 -0.03487 -0.00410 -0.03898 3.07671 D5 -1.12482 -0.00018 -0.03318 -0.00573 -0.03892 -1.16374 D6 1.03552 -0.00015 -0.02626 -0.00278 -0.02901 1.00651 D7 -1.06672 0.00016 -0.03606 -0.00181 -0.03789 -1.10461 D8 0.97595 0.00002 -0.03436 -0.00345 -0.03783 0.93813 D9 3.13629 0.00004 -0.02745 -0.00049 -0.02792 3.10837 D10 0.99127 -0.00043 -0.00659 -0.00193 -0.00851 0.98276 D11 3.09592 -0.00042 -0.00466 -0.00401 -0.00866 3.08726 D12 -1.09683 -0.00042 -0.00344 -0.00399 -0.00743 -1.10426 D13 -1.11317 0.00023 -0.00936 0.00090 -0.00846 -1.12163 D14 0.99148 0.00024 -0.00743 -0.00118 -0.00861 0.98287 D15 3.08191 0.00024 -0.00621 -0.00116 -0.00737 3.07454 D16 3.05826 -0.00001 -0.01268 -0.00027 -0.01295 3.04531 D17 -1.12027 0.00000 -0.01075 -0.00235 -0.01311 -1.13338 D18 0.97016 0.00000 -0.00953 -0.00234 -0.01187 0.95829 D19 1.07531 0.00024 0.00929 -0.00997 -0.00068 1.07463 D20 -3.11995 0.00026 0.00683 -0.00800 -0.00117 -3.12112 D21 -1.02540 0.00030 0.00621 -0.00997 -0.00376 -1.02916 D22 -3.11880 -0.00030 0.00769 -0.01254 -0.00485 -3.12366 D23 -1.03087 -0.00028 0.00523 -0.01057 -0.00535 -1.03622 D24 1.06368 -0.00024 0.00461 -0.01254 -0.00793 1.05575 D25 -1.00878 -0.00010 0.01276 -0.01197 0.00079 -1.00799 D26 1.07915 -0.00007 0.01029 -0.01000 0.00029 1.07945 D27 -3.10948 -0.00003 0.00968 -0.01196 -0.00229 -3.11177 D28 -1.09427 0.00007 -0.01059 0.00026 -0.01033 -1.10460 D29 1.00893 0.00001 -0.01110 0.00029 -0.01082 0.99811 D30 3.09677 0.00007 -0.01107 -0.00115 -0.01222 3.08455 D31 3.11826 0.00004 -0.00432 -0.00036 -0.00467 3.11359 D32 -1.06173 -0.00002 -0.00483 -0.00033 -0.00516 -1.06688 D33 1.02611 0.00005 -0.00480 -0.00177 -0.00656 1.01955 D34 1.00876 -0.00010 -0.00979 0.00086 -0.00893 0.99983 D35 3.11196 -0.00016 -0.01030 0.00090 -0.00941 3.10255 D36 -1.08339 -0.00009 -0.01027 -0.00055 -0.01082 -1.09421 Item Value Threshold Converged? Maximum Force 0.005609 0.000450 NO RMS Force 0.000973 0.000300 NO Maximum Displacement 0.198664 0.001800 NO RMS Displacement 0.030346 0.001200 NO Predicted change in Energy=-1.959935D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.022669 -0.045467 -0.007562 2 6 0 0.848167 0.795433 0.961059 3 1 0 1.387295 0.063255 1.571526 4 6 0 -0.892449 -0.972435 0.812805 5 1 0 -1.474660 -0.372185 1.510153 6 1 0 -1.546201 -1.526259 0.139612 7 1 0 -0.249664 -1.661582 1.361081 8 6 0 -0.888135 0.856009 -0.847644 9 1 0 -0.250168 1.506611 -1.447727 10 1 0 -1.502696 0.238327 -1.502332 11 1 0 -1.519894 1.446072 -0.186461 12 6 0 0.895547 -0.847923 -0.889775 13 1 0 1.496760 -0.169468 -1.496303 14 1 0 1.542671 -1.465837 -0.265534 15 1 0 0.292400 -1.486399 -1.535170 16 1 0 1.551930 1.361907 0.343092 17 1 0 0.175143 2.508548 1.549987 18 8 0 0.050909 1.577158 1.758382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.550386 0.000000 3 H 2.119749 1.095176 0.000000 4 C 1.512874 2.485373 2.616399 0.000000 5 H 2.125672 2.657134 2.895541 1.088836 0.000000 6 H 2.129684 3.434826 3.630748 1.089634 1.793151 7 H 2.129915 2.720693 2.387255 1.090276 1.784764 8 C 1.505798 2.507952 3.414443 2.469882 2.722440 9 H 2.129502 2.741235 3.725647 3.415875 3.711914 10 H 2.122582 3.450394 4.222712 2.682947 3.073853 11 H 2.120937 2.710692 3.668030 2.690984 2.487288 12 C 1.505110 2.475571 2.670218 2.472087 3.406445 13 H 2.130819 2.718517 3.078590 3.418341 4.231927 14 H 2.129388 2.664622 2.395215 2.708518 3.667892 15 H 2.123474 3.427360 3.640300 2.679742 3.692962 16 H 2.140800 1.094558 1.795174 3.412443 3.678227 17 H 2.998013 1.932501 2.729328 3.714893 3.319949 18 O 2.399351 1.372020 2.027990 2.878275 2.487754 6 7 8 9 10 6 H 0.000000 7 H 1.786423 0.000000 8 C 2.661377 3.409454 0.000000 9 H 3.660280 4.234011 1.091047 0.000000 10 H 2.410733 3.657714 1.089877 1.783355 0.000000 11 H 2.990279 3.696739 1.088327 1.790715 1.786186 12 C 2.735308 2.653281 2.467120 2.677275 2.703098 13 H 3.711699 3.666203 2.675834 2.421437 3.027057 14 H 3.115915 2.428304 3.411546 3.667056 3.702446 15 H 2.487355 2.951744 2.711685 3.043047 2.489604 16 H 4.240439 3.663813 2.761830 2.544706 3.741492 17 H 4.607803 4.195966 3.100013 3.189210 4.157608 18 O 3.847386 3.276832 2.862383 3.220988 3.852066 11 12 13 14 15 11 H 0.000000 12 C 3.404617 0.000000 13 H 3.664131 1.090704 0.000000 14 H 4.226674 1.090992 1.788148 0.000000 15 H 3.701731 1.089942 1.785022 1.782015 0.000000 16 H 3.118271 2.614220 2.394061 2.892516 3.636913 17 H 2.649011 4.211570 4.265949 4.578426 5.048916 18 O 2.503402 3.688790 3.966631 3.947330 4.504574 16 17 18 16 H 0.000000 17 H 2.160306 0.000000 18 O 2.074233 0.962470 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 7 0 -0.398504 -0.011640 -0.003322 2 6 0 0.908774 0.446818 0.692764 3 1 0 0.839575 1.538647 0.743074 4 6 0 -0.503420 0.694010 -1.337429 5 1 0 0.394499 0.477375 -1.913948 6 1 0 -1.391923 0.333738 -1.855183 7 1 0 -0.582700 1.766927 -1.160608 8 6 0 -0.382370 -1.502478 -0.214438 9 1 0 -0.324991 -2.000293 0.754722 10 1 0 -1.301693 -1.792611 -0.722869 11 1 0 0.481184 -1.757543 -0.825725 12 6 0 -1.558983 0.372609 0.874742 13 1 0 -1.487657 -0.163733 1.821782 14 1 0 -1.534096 1.449010 1.050824 15 1 0 -2.486079 0.106726 0.367029 16 1 0 0.896172 0.021659 1.701297 17 1 0 2.514352 -0.590127 0.407414 18 8 0 1.998610 0.078244 -0.054798 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5407666 2.6806574 2.6751628 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 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. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.8324967595 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 150 RedAO= T NBF= 150 NBsUse= 150 1.00D-06 NBFU= 150 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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=66092092. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.394370618 A.U. after 12 cycles Convg = 0.8366D-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 7 0.001378035 -0.000727740 0.000490345 2 6 0.002631539 -0.001560854 0.000527823 3 1 -0.000160865 -0.000432228 -0.001815889 4 6 0.000571878 0.001421779 -0.000578135 5 1 -0.000268572 0.000329976 -0.000173542 6 1 -0.000195130 0.000033764 -0.000153900 7 1 0.000158019 -0.000090183 -0.000105930 8 6 0.000262708 -0.000170928 0.000795778 9 1 0.000300469 -0.000033630 0.000164808 10 1 -0.000032189 0.000041347 -0.000106383 11 1 -0.000190130 0.000005077 0.000186245 12 6 -0.000324614 -0.000430747 0.000489103 13 1 -0.000179388 0.000018620 -0.000007364 14 1 -0.000093530 0.000185080 0.000061980 15 1 -0.000007126 -0.000013697 -0.000301846 16 1 -0.000498136 -0.001185071 -0.001145674 17 1 -0.001527726 0.004248517 -0.000381182 18 8 -0.001825243 -0.001639084 0.002053763 ------------------------------------------------------------------- Cartesian Forces: Max 0.004248517 RMS 0.001001724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004458024 RMS 0.000969386 Search for a local minimum. Step number 38 out of a maximum of 95 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 26 28 30 31 32 33 34 35 36 37 38 DE= -2.21D-04 DEPred=-1.96D-04 R= 1.13D+00 SS= 1.41D+00 RLast= 2.24D-01 DXNew= 3.2405D-01 6.7097D-01 Trust test= 1.13D+00 RLast= 2.24D-01 DXMaxT set to 3.24D-01 ITU= 1 1 0 -1 0 1 1 1 0 0 -1 0 -1 1 1 1 1 1 1 1 ITU= -1 1 0 1 1 1 1 1 1 1 1 0 -1 1 1 0 1 0 Eigenvalues --- 0.00154 0.00270 0.00324 0.00460 0.00866 Eigenvalues --- 0.02356 0.04045 0.05044 0.05484 0.05640 Eigenvalues --- 0.05791 0.05855 0.05863 0.05930 0.06007 Eigenvalues --- 0.06287 0.07892 0.13803 0.14589 0.15003 Eigenvalues --- 0.15925 0.16008 0.16021 0.16079 0.16091 Eigenvalues --- 0.16231 0.16292 0.16697 0.17199 0.19519 Eigenvalues --- 0.24394 0.31147 0.32423 0.33649 0.34691 Eigenvalues --- 0.34775 0.34792 0.34805 0.34807 0.34821 Eigenvalues --- 0.34907 0.34978 0.35046 0.35584 0.37815 Eigenvalues --- 0.48024 0.68138 0.86777 En-DIIS/RFO-DIIS IScMMF= 0 using points: 38 37 36 35 RFO step: Lambda=-1.09580139D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.75163 3.87950 -4.38848 0.75736 Iteration 1 RMS(Cart)= 0.01277143 RMS(Int)= 0.00057244 Iteration 2 RMS(Cart)= 0.00058651 RMS(Int)= 0.00001044 Iteration 3 RMS(Cart)= 0.00000091 RMS(Int)= 0.00001041 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92980 -0.00176 0.01127 0.00458 0.01586 2.94566 R2 2.85892 -0.00157 -0.00131 -0.00111 -0.00241 2.85651 R3 2.84555 -0.00087 -0.00377 -0.00097 -0.00475 2.84080 R4 2.84425 -0.00038 -0.00034 -0.00119 -0.00153 2.84272 R5 2.06958 -0.00080 0.00004 -0.00154 -0.00150 2.06809 R6 2.06842 -0.00029 0.00079 -0.00075 0.00004 2.06846 R7 2.59274 0.00446 -0.00393 -0.00121 -0.00514 2.58760 R8 2.05760 0.00019 -0.00046 0.00057 0.00011 2.05771 R9 2.05911 0.00019 0.00027 -0.00002 0.00025 2.05936 R10 2.06032 0.00009 -0.00028 0.00011 -0.00017 2.06015 R11 2.06178 0.00007 0.00026 -0.00018 0.00008 2.06186 R12 2.05957 0.00006 0.00018 0.00013 0.00031 2.05988 R13 2.05664 0.00023 0.00007 0.00030 0.00037 2.05701 R14 2.06113 -0.00009 -0.00015 0.00024 0.00009 2.06122 R15 2.06168 -0.00012 0.00031 -0.00005 0.00027 2.06194 R16 2.05969 0.00019 0.00013 0.00032 0.00045 2.06014 R17 1.81881 0.00400 0.00108 0.00335 0.00443 1.82323 A1 1.89280 0.00005 -0.00241 -0.00017 -0.00258 1.89022 A2 1.92483 -0.00066 0.00131 -0.00259 -0.00128 1.92355 A3 1.88884 0.00047 -0.00217 0.00130 -0.00087 1.88797 A4 1.91655 0.00001 0.00202 -0.00185 0.00016 1.91671 A5 1.91974 -0.00015 0.00151 0.00118 0.00267 1.92241 A6 1.92071 0.00027 -0.00032 0.00216 0.00183 1.92253 A7 1.83604 -0.00129 -0.00351 -0.00184 -0.00534 1.83071 A8 1.86410 -0.00177 -0.00012 -0.00456 -0.00471 1.85940 A9 1.92379 -0.00271 0.00407 -0.00003 0.00404 1.92783 A10 1.92217 0.00092 0.00225 0.00117 0.00340 1.92557 A11 1.92094 0.00209 -0.00306 0.00039 -0.00263 1.91831 A12 1.98979 0.00231 0.00023 0.00424 0.00444 1.99423 A13 1.89328 -0.00001 -0.00163 0.00015 -0.00148 1.89180 A14 1.89795 -0.00006 0.00216 -0.00086 0.00131 1.89925 A15 1.89761 -0.00016 -0.00159 0.00226 0.00067 1.89828 A16 1.93378 0.00001 0.00108 -0.00128 -0.00019 1.93359 A17 1.91945 0.00011 -0.00050 0.00067 0.00017 1.91962 A18 1.92105 0.00010 0.00042 -0.00087 -0.00046 1.92060 A19 1.90473 -0.00050 0.00040 0.00155 0.00195 1.90668 A20 1.89645 0.00023 -0.00142 0.00204 0.00063 1.89708 A21 1.89577 -0.00005 0.00103 0.00005 0.00107 1.89685 A22 1.91483 0.00013 -0.00093 -0.00056 -0.00149 1.91334 A23 1.92865 0.00021 0.00061 -0.00080 -0.00020 1.92845 A24 1.92291 -0.00003 0.00031 -0.00219 -0.00188 1.92103 A25 1.90772 -0.00016 -0.00138 0.00203 0.00065 1.90837 A26 1.90546 -0.00021 0.00234 -0.00163 0.00071 1.90616 A27 1.89842 0.00025 0.00218 -0.00016 0.00203 1.90045 A28 1.92147 0.00015 -0.00080 0.00001 -0.00079 1.92069 A29 1.91785 -0.00011 -0.00049 -0.00028 -0.00077 1.91708 A30 1.91268 0.00009 -0.00179 0.00001 -0.00178 1.91090 A31 3.94710 -0.00285 -0.04202 -0.03262 -0.07464 3.87246 A32 4.29908 -0.00152 0.03801 -0.00611 0.03190 4.33098 D1 0.97746 0.00056 -0.01214 0.00415 -0.00800 0.96946 D2 3.02020 0.00019 -0.01133 0.00252 -0.00880 3.01140 D3 -1.09274 0.00020 -0.00869 0.00475 -0.00392 -1.09666 D4 3.07671 0.00021 -0.01037 0.00021 -0.01017 3.06654 D5 -1.16374 -0.00017 -0.00955 -0.00142 -0.01097 -1.17471 D6 1.00651 -0.00015 -0.00692 0.00081 -0.00609 1.00042 D7 -1.10461 0.00044 -0.01131 0.00210 -0.00924 -1.11385 D8 0.93813 0.00007 -0.01050 0.00047 -0.01004 0.92809 D9 3.10837 0.00008 -0.00787 0.00270 -0.00516 3.10321 D10 0.98276 -0.00048 0.00918 -0.01121 -0.00203 0.98073 D11 3.08726 -0.00050 0.01080 -0.01317 -0.00237 3.08489 D12 -1.10426 -0.00051 0.01164 -0.01341 -0.00176 -1.10602 D13 -1.12163 0.00029 0.00784 -0.00682 0.00102 -1.12061 D14 0.98287 0.00026 0.00946 -0.00879 0.00068 0.98355 D15 3.07454 0.00026 0.01030 -0.00902 0.00129 3.07583 D16 3.04531 0.00004 0.00599 -0.00907 -0.00308 3.04223 D17 -1.13338 0.00002 0.00762 -0.01103 -0.00342 -1.13680 D18 0.95829 0.00001 0.00846 -0.01126 -0.00281 0.95548 D19 1.07463 0.00014 0.02037 -0.02041 -0.00004 1.07459 D20 -3.12112 0.00015 0.01864 -0.01896 -0.00032 -3.12145 D21 -1.02916 0.00022 0.01879 -0.02039 -0.00160 -1.03076 D22 -3.12366 -0.00019 0.01947 -0.02340 -0.00392 -3.12757 D23 -1.03622 -0.00019 0.01775 -0.02195 -0.00420 -1.04042 D24 1.05575 -0.00012 0.01790 -0.02338 -0.00548 1.05027 D25 -1.00799 -0.00020 0.02243 -0.02174 0.00069 -1.00730 D26 1.07945 -0.00020 0.02070 -0.02030 0.00040 1.07985 D27 -3.11177 -0.00013 0.02085 -0.02172 -0.00088 -3.11265 D28 -1.10460 0.00019 0.00319 -0.00478 -0.00159 -1.10619 D29 0.99811 0.00014 0.00280 -0.00452 -0.00173 0.99639 D30 3.08455 0.00027 0.00329 -0.00556 -0.00227 3.08228 D31 3.11359 -0.00007 0.00652 -0.00601 0.00052 3.11411 D32 -1.06688 -0.00012 0.00613 -0.00575 0.00039 -1.06650 D33 1.01955 0.00002 0.00662 -0.00679 -0.00016 1.01939 D34 0.99983 -0.00016 0.00326 -0.00586 -0.00260 0.99724 D35 3.10255 -0.00021 0.00287 -0.00560 -0.00273 3.09982 D36 -1.09421 -0.00008 0.00336 -0.00664 -0.00327 -1.09748 Item Value Threshold Converged? Maximum Force 0.004458 0.000450 NO RMS Force 0.000969 0.000300 NO Maximum Displacement 0.077436 0.001800 NO RMS Displacement 0.012818 0.001200 NO Predicted change in Energy=-8.927321D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.022447 -0.047055 -0.007863 2 6 0 0.854327 0.794530 0.968244 3 1 0 1.382658 0.056236 1.579361 4 6 0 -0.891763 -0.972243 0.812652 5 1 0 -1.469705 -0.370216 1.512106 6 1 0 -1.549815 -1.523594 0.141405 7 1 0 -0.249989 -1.664182 1.358412 8 6 0 -0.886133 0.857811 -0.841611 9 1 0 -0.249617 1.511274 -1.440206 10 1 0 -1.502261 0.244371 -1.499081 11 1 0 -1.518245 1.445142 -0.178017 12 6 0 0.895164 -0.846740 -0.891841 13 1 0 1.495997 -0.167221 -1.497640 14 1 0 1.543511 -1.465879 -0.269838 15 1 0 0.293692 -1.485625 -1.538792 16 1 0 1.563266 1.352187 0.348138 17 1 0 0.141095 2.507060 1.509010 18 8 0 0.064553 1.579912 1.764745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.558777 0.000000 3 H 2.122326 1.094384 0.000000 4 C 1.511597 2.488881 2.611245 0.000000 5 H 2.123510 2.655851 2.884850 1.088894 0.000000 6 H 2.129624 3.440532 3.628082 1.089767 1.793187 7 H 2.129221 2.723420 2.382057 1.090187 1.784847 8 C 1.503287 2.511729 3.413362 2.466924 2.718196 9 H 2.128756 2.744640 3.728169 3.414026 3.707393 10 H 2.120969 3.455991 4.223146 2.682717 3.073439 11 H 2.119673 2.714094 3.665061 2.686569 2.480805 12 C 1.504302 2.480999 2.675791 2.472682 3.405678 13 H 2.130621 2.723471 3.087185 3.418612 4.230268 14 H 2.129299 2.667822 2.400467 2.710354 3.668143 15 H 2.124423 3.434917 3.645005 2.682938 3.696173 16 H 2.144551 1.094580 1.796668 3.412611 3.677010 17 H 2.975089 1.932326 2.748266 3.695573 3.297484 18 O 2.407640 1.369299 2.023204 2.886956 2.494147 6 7 8 9 10 6 H 0.000000 7 H 1.786174 0.000000 8 C 2.660429 3.406645 0.000000 9 H 3.660933 4.232704 1.091092 0.000000 10 H 2.412293 3.657325 1.090040 1.782589 0.000000 11 H 2.986037 3.692828 1.088522 1.790785 1.785306 12 C 2.739279 2.653908 2.465976 2.677958 2.703130 13 H 3.715264 3.666932 2.674997 2.422357 3.026378 14 H 3.121076 2.430466 3.410224 3.667221 3.703069 15 H 2.494599 2.953179 2.714727 3.047344 2.493975 16 H 4.243127 3.661561 2.767574 2.551476 3.746589 17 H 4.579923 4.192242 3.049695 3.137216 4.107188 18 O 3.856574 3.284538 2.866763 3.221044 3.858903 11 12 13 14 15 11 H 0.000000 12 C 3.403941 0.000000 13 H 3.664256 1.090751 0.000000 14 H 4.225733 1.091134 1.787811 0.000000 15 H 3.704622 1.090178 1.784774 1.781202 0.000000 16 H 3.127489 2.611358 2.391657 2.885096 3.636688 17 H 2.593672 4.192933 4.245879 4.573327 5.025328 18 O 2.509529 3.692696 3.967955 3.950150 4.512581 16 17 18 16 H 0.000000 17 H 2.168854 0.000000 18 O 2.074795 0.964813 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 7 0 -0.401600 -0.012718 -0.002665 2 6 0 0.914141 0.541560 0.622943 3 1 0 0.842558 1.627925 0.511756 4 6 0 -0.507372 0.502835 -1.419685 5 1 0 0.391642 0.210050 -1.959815 6 1 0 -1.394780 0.073856 -1.884526 7 1 0 -0.588282 1.589670 -1.392300 8 6 0 -0.381443 -1.515863 -0.007341 9 1 0 -0.319394 -1.877888 1.020068 10 1 0 -1.301525 -1.876187 -0.467560 11 1 0 0.479920 -1.851213 -0.582210 12 6 0 -1.558558 0.487540 0.818379 13 1 0 -1.484448 0.085542 1.829638 14 1 0 -1.533913 1.578030 0.846631 15 1 0 -2.488682 0.156661 0.355909 16 1 0 0.895841 0.265714 1.682037 17 1 0 2.481475 -0.577713 0.466175 18 8 0 2.003772 0.073518 -0.061615 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5402890 2.6761978 2.6694465 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 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. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.7234865698 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 150 RedAO= T NBF= 150 NBsUse= 150 1.00D-06 NBFU= 150 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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=66092092. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.394449616 A.U. after 12 cycles Convg = 0.1575D-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 7 0.002729859 -0.000142992 0.001742052 2 6 0.001841652 -0.002946130 -0.001234327 3 1 -0.000030538 -0.000191325 -0.001499983 4 6 0.000390639 0.001307476 -0.000551829 5 1 -0.000373571 0.000180615 -0.000135643 6 1 -0.000164994 0.000049497 -0.000137343 7 1 0.000176939 -0.000179336 -0.000056420 8 6 -0.000182337 0.000131856 0.000031222 9 1 0.000428354 0.000008545 0.000234867 10 1 -0.000109452 0.000082947 -0.000044395 11 1 -0.000245688 -0.000056456 0.000186591 12 6 -0.000224196 -0.000745249 0.000354273 13 1 -0.000240939 0.000029880 0.000029305 14 1 -0.000104356 0.000309448 0.000104973 15 1 -0.000091252 0.000106274 -0.000179656 16 1 -0.000541658 -0.001025940 -0.000909004 17 1 -0.001617655 0.002157808 0.000316293 18 8 -0.001640808 0.000923082 0.001749024 ------------------------------------------------------------------- Cartesian Forces: Max 0.002946130 RMS 0.000926771 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005025794 RMS 0.000847981 Search for a local minimum. Step number 39 out of a maximum of 95 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 26 28 30 31 32 33 34 35 36 37 38 39 DE= -7.90D-05 DEPred=-8.93D-05 R= 8.85D-01 SS= 1.41D+00 RLast= 8.86D-02 DXNew= 5.4498D-01 2.6576D-01 Trust test= 8.85D-01 RLast= 8.86D-02 DXMaxT set to 3.24D-01 ITU= 1 1 1 0 -1 0 1 1 1 0 0 -1 0 -1 1 1 1 1 1 1 ITU= 1 -1 1 0 1 1 1 1 1 1 1 1 0 -1 1 1 0 1 0 Eigenvalues --- 0.00156 0.00266 0.00327 0.00631 0.00982 Eigenvalues --- 0.02593 0.04239 0.05053 0.05411 0.05647 Eigenvalues --- 0.05785 0.05847 0.05853 0.05936 0.06007 Eigenvalues --- 0.06262 0.07972 0.13529 0.14729 0.15089 Eigenvalues --- 0.15918 0.16023 0.16025 0.16077 0.16090 Eigenvalues --- 0.16196 0.16301 0.16641 0.17580 0.19646 Eigenvalues --- 0.25447 0.31224 0.32409 0.33699 0.34684 Eigenvalues --- 0.34768 0.34793 0.34803 0.34809 0.34827 Eigenvalues --- 0.34911 0.34989 0.35072 0.35584 0.37873 Eigenvalues --- 0.51076 0.65199 0.71124 En-DIIS/RFO-DIIS IScMMF= 0 using points: 39 38 37 36 35 RFO step: Lambda=-9.14171399D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.76601 -3.27941 1.34666 0.13111 0.03564 Iteration 1 RMS(Cart)= 0.03039640 RMS(Int)= 0.00148150 Iteration 2 RMS(Cart)= 0.00186151 RMS(Int)= 0.00001936 Iteration 3 RMS(Cart)= 0.00000914 RMS(Int)= 0.00001766 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001766 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.94566 -0.00280 -0.00731 -0.00108 -0.00839 2.93727 R2 2.85651 -0.00127 -0.00185 0.00023 -0.00162 2.85489 R3 2.84080 -0.00006 0.00089 0.00006 0.00095 2.84175 R4 2.84272 -0.00042 -0.00112 -0.00022 -0.00134 2.84138 R5 2.06809 -0.00072 -0.00013 -0.00114 -0.00128 2.06681 R6 2.06846 -0.00036 -0.00011 -0.00040 -0.00051 2.06795 R7 2.58760 0.00503 0.00509 0.00304 0.00813 2.59573 R8 2.05771 0.00006 -0.00002 -0.00027 -0.00029 2.05742 R9 2.05936 0.00016 0.00026 0.00010 0.00036 2.05972 R10 2.06015 0.00019 0.00014 0.00055 0.00069 2.06085 R11 2.06186 0.00012 0.00009 0.00025 0.00033 2.06220 R12 2.05988 0.00004 0.00004 0.00022 0.00026 2.06013 R13 2.05701 0.00023 0.00023 0.00031 0.00054 2.05755 R14 2.06122 -0.00013 -0.00001 -0.00037 -0.00038 2.06084 R15 2.06194 -0.00018 -0.00034 -0.00024 -0.00058 2.06136 R16 2.06014 0.00009 0.00021 -0.00032 -0.00011 2.06003 R17 1.82323 0.00186 0.00234 0.00156 0.00390 1.82714 A1 1.89022 0.00027 0.00296 0.00205 0.00499 1.89521 A2 1.92355 -0.00062 -0.00531 0.00029 -0.00503 1.91852 A3 1.88797 0.00036 0.00303 -0.00112 0.00190 1.88987 A4 1.91671 -0.00003 -0.00137 -0.00107 -0.00242 1.91428 A5 1.92241 -0.00027 -0.00039 -0.00006 -0.00042 1.92198 A6 1.92253 0.00029 0.00112 -0.00006 0.00108 1.92361 A7 1.83071 -0.00094 0.00106 -0.00208 -0.00106 1.82965 A8 1.85940 -0.00173 -0.00361 -0.00244 -0.00605 1.85335 A9 1.92783 -0.00133 -0.01515 0.00248 -0.01272 1.91511 A10 1.92557 0.00067 -0.00051 0.00195 0.00146 1.92703 A11 1.91831 0.00137 0.01322 -0.00087 0.01224 1.93055 A12 1.99423 0.00162 0.00397 0.00072 0.00467 1.99890 A13 1.89180 0.00016 0.00096 0.00167 0.00263 1.89443 A14 1.89925 -0.00013 -0.00210 -0.00049 -0.00259 1.89666 A15 1.89828 -0.00011 -0.00010 -0.00002 -0.00011 1.89817 A16 1.93359 -0.00007 0.00018 -0.00131 -0.00114 1.93245 A17 1.91962 0.00008 0.00066 0.00149 0.00215 1.92177 A18 1.92060 0.00008 0.00036 -0.00130 -0.00093 1.91967 A19 1.90668 -0.00066 -0.00215 -0.00091 -0.00306 1.90362 A20 1.89708 0.00033 0.00117 0.00018 0.00136 1.89844 A21 1.89685 -0.00007 -0.00027 -0.00237 -0.00263 1.89421 A22 1.91334 0.00022 0.00076 0.00292 0.00368 1.91702 A23 1.92845 0.00027 -0.00053 0.00049 -0.00003 1.92842 A24 1.92103 -0.00010 0.00096 -0.00037 0.00059 1.92163 A25 1.90837 -0.00021 -0.00016 -0.00189 -0.00205 1.90632 A26 1.90616 -0.00028 -0.00021 0.00071 0.00050 1.90667 A27 1.90045 0.00004 -0.00014 0.00015 0.00001 1.90046 A28 1.92069 0.00020 0.00060 -0.00055 0.00006 1.92074 A29 1.91708 0.00000 -0.00125 0.00081 -0.00044 1.91665 A30 1.91090 0.00025 0.00114 0.00078 0.00192 1.91282 A31 3.87246 -0.00206 0.08045 -0.01928 0.06118 3.93364 A32 4.33098 -0.00188 -0.14535 0.00445 -0.14089 4.19009 D1 0.96946 0.00055 0.04616 -0.00322 0.04297 1.01244 D2 3.01140 0.00010 0.04454 -0.00308 0.04144 3.05284 D3 -1.09666 0.00014 0.03784 -0.00226 0.03554 -1.06111 D4 3.06654 0.00031 0.04313 -0.00309 0.04008 3.10662 D5 -1.17471 -0.00015 0.04151 -0.00295 0.03855 -1.13616 D6 1.00042 -0.00010 0.03481 -0.00213 0.03265 1.03307 D7 -1.11385 0.00052 0.04320 -0.00368 0.03957 -1.07428 D8 0.92809 0.00007 0.04158 -0.00354 0.03804 0.96612 D9 3.10321 0.00011 0.03488 -0.00272 0.03214 3.13536 D10 0.98073 -0.00033 0.01049 0.01555 0.02603 1.00676 D11 3.08489 -0.00040 0.01003 0.01466 0.02469 3.10958 D12 -1.10602 -0.00045 0.00920 0.01280 0.02198 -1.08404 D13 -1.12061 0.00029 0.01598 0.01458 0.03055 -1.09005 D14 0.98355 0.00021 0.01552 0.01369 0.02921 1.01276 D15 3.07583 0.00016 0.01468 0.01183 0.02650 3.10233 D16 3.04223 0.00011 0.01567 0.01538 0.03106 3.07329 D17 -1.13680 0.00004 0.01521 0.01450 0.02972 -1.10708 D18 0.95548 -0.00001 0.01437 0.01263 0.02701 0.98249 D19 1.07459 -0.00003 0.00148 -0.01672 -0.01525 1.05934 D20 -3.12145 0.00005 0.00184 -0.01361 -0.01178 -3.13323 D21 -1.03076 0.00007 0.00353 -0.01533 -0.01181 -1.04256 D22 -3.12757 -0.00010 0.00097 -0.01469 -0.01371 -3.14128 D23 -1.04042 -0.00003 0.00133 -0.01158 -0.01025 -1.05067 D24 1.05027 0.00000 0.00302 -0.01330 -0.01027 1.03999 D25 -1.00730 -0.00027 0.00036 -0.01549 -0.01512 -1.02242 D26 1.07985 -0.00020 0.00072 -0.01238 -0.01166 1.06819 D27 -3.11265 -0.00017 0.00241 -0.01410 -0.01168 -3.12433 D28 -1.10619 0.00021 0.01395 -0.02836 -0.01441 -1.12060 D29 0.99639 0.00016 0.01446 -0.02975 -0.01529 0.98110 D30 3.08228 0.00031 0.01564 -0.02830 -0.01266 3.06962 D31 3.11411 -0.00018 0.00882 -0.03014 -0.02133 3.09278 D32 -1.06650 -0.00023 0.00933 -0.03153 -0.02220 -1.08870 D33 1.01939 -0.00007 0.01051 -0.03008 -0.01958 0.99982 D34 0.99724 -0.00015 0.01000 -0.02873 -0.01873 0.97851 D35 3.09982 -0.00021 0.01051 -0.03012 -0.01960 3.08021 D36 -1.09748 -0.00005 0.01169 -0.02867 -0.01697 -1.11445 Item Value Threshold Converged? Maximum Force 0.005026 0.000450 NO RMS Force 0.000848 0.000300 NO Maximum Displacement 0.198634 0.001800 NO RMS Displacement 0.030769 0.001200 NO Predicted change in Energy=-7.462486D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.019217 -0.048287 -0.011234 2 6 0 0.858568 0.797829 0.952896 3 1 0 1.416310 0.063437 1.540935 4 6 0 -0.895357 -0.962663 0.812557 5 1 0 -1.493700 -0.353138 1.487701 6 1 0 -1.534792 -1.533235 0.139075 7 1 0 -0.257800 -1.638729 1.383314 8 6 0 -0.878950 0.857208 -0.849282 9 1 0 -0.236636 1.512526 -1.439924 10 1 0 -1.491854 0.245202 -1.511310 11 1 0 -1.513998 1.442553 -0.186268 12 6 0 0.892412 -0.859010 -0.890130 13 1 0 1.482244 -0.186024 -1.513420 14 1 0 1.551082 -1.463122 -0.264745 15 1 0 0.287194 -1.510978 -1.520220 16 1 0 1.538616 1.375103 0.319015 17 1 0 0.136426 2.509183 1.614123 18 8 0 0.053741 1.557910 1.766104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.554338 0.000000 3 H 2.117180 1.093708 0.000000 4 C 1.510740 2.489032 2.631961 0.000000 5 H 2.124580 2.672809 2.940158 1.088740 0.000000 6 H 2.127118 3.438653 3.636424 1.089958 1.792515 7 H 2.128660 2.714471 2.392668 1.090554 1.786363 8 C 1.503790 2.504064 3.407554 2.464530 2.702655 9 H 2.127102 2.726876 3.703729 3.410886 3.692140 10 H 2.122504 3.449955 4.219793 2.686095 3.058117 11 H 2.118398 2.709692 3.670408 2.676833 2.455013 12 C 1.503594 2.478508 2.652443 2.471033 3.406393 13 H 2.128361 2.727573 3.065235 3.415600 4.229764 14 H 2.128818 2.659722 2.368338 2.719577 3.684268 15 H 2.123768 3.431233 3.622755 2.672251 3.682359 16 H 2.135872 1.094311 1.796807 3.410712 3.680705 17 H 3.034248 1.971660 2.761364 3.709555 3.296388 18 O 2.396690 1.373600 2.034882 2.857154 2.474710 6 7 8 9 10 6 H 0.000000 7 H 1.786048 0.000000 8 C 2.668557 3.405880 0.000000 9 H 3.668120 4.231020 1.091268 0.000000 10 H 2.426613 3.667551 1.090176 1.785155 0.000000 11 H 2.993592 3.679120 1.088807 1.791145 1.786022 12 C 2.721242 2.664488 2.466738 2.683506 2.699977 13 H 3.694350 3.678203 2.665455 2.417649 3.005199 14 H 3.112973 2.453363 3.410377 3.664896 3.705638 15 H 2.464424 2.957000 2.723666 3.069597 2.499852 16 H 4.235167 3.666474 2.734549 2.502853 3.716250 17 H 4.616262 4.172992 3.135023 3.234146 4.188703 18 O 3.837426 3.234516 2.863763 3.219471 3.854025 11 12 13 14 15 11 H 0.000000 12 C 3.403442 0.000000 13 H 3.659380 1.090552 0.000000 14 H 4.224194 1.090827 1.787431 0.000000 15 H 3.707703 1.090122 1.784291 1.782111 0.000000 16 H 3.094885 2.621234 2.407927 2.897663 3.643940 17 H 2.665147 4.264682 4.342452 4.616340 5.099856 18 O 2.506565 3.687878 3.979599 3.936116 4.502499 16 17 18 16 H 0.000000 17 H 2.220266 0.000000 18 O 2.081428 0.966879 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 7 0 -0.400865 -0.011706 0.001491 2 6 0 0.904565 0.699714 0.455033 3 1 0 0.822982 1.715026 0.056684 4 6 0 -0.482813 0.047522 -1.505862 5 1 0 0.408123 -0.421820 -1.919754 6 1 0 -1.381085 -0.479447 -1.827447 7 1 0 -0.533399 1.092558 -1.813510 8 6 0 -0.385617 -1.446389 0.451865 9 1 0 -0.326644 -1.477544 1.541093 10 1 0 -1.304083 -1.928954 0.117148 11 1 0 0.478642 -1.938885 0.009139 12 6 0 -1.568946 0.712067 0.611849 13 1 0 -1.522299 0.617933 1.697328 14 1 0 -1.529527 1.763939 0.325641 15 1 0 -2.492552 0.266792 0.241649 16 1 0 0.879060 0.715739 1.548929 17 1 0 2.556045 -0.370045 0.580231 18 8 0 1.993457 0.056146 -0.080610 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5513989 2.6833442 2.6767971 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 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. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.8739027267 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 150 RedAO= T NBF= 150 NBsUse= 150 1.00D-06 NBFU= 150 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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=66092092. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.394367650 A.U. after 13 cycles Convg = 0.6568D-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 7 0.001380776 0.000587403 0.001632311 2 6 -0.000864627 0.002301351 -0.001854989 3 1 0.000064754 0.000059564 -0.000077126 4 6 0.000268626 0.000364262 -0.000391797 5 1 0.000132597 0.000153824 0.000012181 6 1 -0.000148800 0.000115734 -0.000097470 7 1 0.000012780 0.000012458 -0.000038070 8 6 -0.000333304 0.000163812 0.000071474 9 1 -0.000035909 -0.000113254 0.000006617 10 1 0.000071233 0.000120567 -0.000081872 11 1 0.000053133 -0.000018601 -0.000095426 12 6 0.000017934 -0.000306543 0.000026816 13 1 0.000072992 0.000011182 -0.000070293 14 1 -0.000149121 0.000012384 0.000178479 15 1 -0.000054944 0.000137320 -0.000132553 16 1 -0.000010713 -0.000403677 -0.000093808 17 1 0.001673369 -0.001659464 -0.003202293 18 8 -0.002150777 -0.001538323 0.004207819 ------------------------------------------------------------------- Cartesian Forces: Max 0.004207819 RMS 0.001017754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004249917 RMS 0.000777649 Search for a local minimum. Step number 40 out of a maximum of 95 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 26 28 27 29 30 31 32 33 34 35 36 37 38 39 40 DE= 8.20D-05 DEPred=-7.46D-05 R=-1.10D+00 Trust test=-1.10D+00 RLast= 2.20D-01 DXMaxT set to 1.62D-01 ITU= -1 1 1 1 0 -1 0 1 1 1 0 0 -1 0 -1 1 1 1 1 1 ITU= 1 1 -1 1 0 1 1 1 1 1 1 1 1 0 -1 1 1 0 1 0 Eigenvalues --- 0.00005 0.00166 0.00323 0.00403 0.00629 Eigenvalues --- 0.04104 0.04918 0.05245 0.05441 0.05753 Eigenvalues --- 0.05805 0.05844 0.05912 0.05947 0.06131 Eigenvalues --- 0.06281 0.09835 0.13217 0.14591 0.15103 Eigenvalues --- 0.15910 0.16006 0.16048 0.16077 0.16080 Eigenvalues --- 0.16261 0.16323 0.16588 0.17309 0.19633 Eigenvalues --- 0.25204 0.31463 0.32443 0.33412 0.34690 Eigenvalues --- 0.34716 0.34787 0.34799 0.34809 0.34819 Eigenvalues --- 0.34918 0.34985 0.35047 0.35419 0.37490 Eigenvalues --- 0.45637 0.62023 0.67706 Eigenvalue 1 is 5.17D-05 Eigenvector: A31 A32 D35 D36 D34 1 0.68303 -0.36460 0.15658 0.15193 0.14979 D32 D13 D29 D33 D31 1 0.14546 -0.14448 0.14224 0.14081 0.13867 En-DIIS/RFO-DIIS IScMMF= 0 using points: 40 39 38 37 36 RFO step: Lambda=-1.30700560D-04. EnCoef did 100 forward-backward iterations Matrix for removal 3 Erem= -289.394370617565 Crem= 0.000D+00 DidBck=T Rises=F En-DIIS coefs: 0.41550 0.52341 0.00000 0.00754 0.05355 Point # 5 is marked for removal RFO step: Lambda=-7.25974863D-04 EMin= 1.00000000D-04 Iteration 1 RMS(Cart)= 0.03860437 RMS(Int)= 0.04683666 Iteration 2 RMS(Cart)= 0.04733880 RMS(Int)= 0.01905683 Iteration 3 RMS(Cart)= 0.03253110 RMS(Int)= 0.00275287 Iteration 4 RMS(Cart)= 0.00265057 RMS(Int)= 0.00012039 Iteration 5 RMS(Cart)= 0.00001348 RMS(Int)= 0.00012007 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012007 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93727 -0.00245 0.00228 0.07846 0.08074 3.01801 R2 2.85489 -0.00023 0.00121 -0.01268 -0.01147 2.84341 R3 2.84175 0.00029 0.00018 -0.02048 -0.02031 2.82145 R4 2.84138 0.00001 0.00095 -0.00921 -0.00826 2.83312 R5 2.06681 -0.00005 0.00094 -0.01089 -0.00995 2.05686 R6 2.06795 -0.00016 0.00028 -0.00155 -0.00128 2.06667 R7 2.59573 -0.00186 -0.00377 -0.01959 -0.02336 2.57237 R8 2.05742 0.00099 0.00016 -0.00029 -0.00013 2.05729 R9 2.05972 0.00009 -0.00024 0.00160 0.00137 2.06109 R10 2.06085 -0.00002 -0.00037 0.00093 0.00056 2.06140 R11 2.06220 -0.00009 -0.00021 0.00185 0.00164 2.06384 R12 2.06013 -0.00006 -0.00019 0.00233 0.00213 2.06227 R13 2.05755 -0.00010 -0.00036 0.00430 0.00395 2.06149 R14 2.06084 0.00009 0.00021 -0.00082 -0.00061 2.06024 R15 2.06136 0.00001 0.00028 0.00016 0.00044 2.06181 R16 2.06003 0.00002 0.00001 0.00120 0.00121 2.06124 R17 1.82714 -0.00098 -0.00280 0.03351 0.03072 1.85785 A1 1.89521 -0.00037 -0.00240 -0.00089 -0.00328 1.89192 A2 1.91852 -0.00007 0.00286 -0.00922 -0.00636 1.91216 A3 1.88987 0.00034 -0.00083 -0.00663 -0.00742 1.88245 A4 1.91428 -0.00002 0.00130 -0.00302 -0.00181 1.91247 A5 1.92198 0.00019 -0.00015 0.00978 0.00961 1.93159 A6 1.92361 -0.00007 -0.00082 0.00976 0.00889 1.93251 A7 1.82965 0.00044 0.00143 -0.03039 -0.02890 1.80075 A8 1.85335 0.00046 0.00402 -0.03421 -0.03037 1.82298 A9 1.91511 -0.00374 0.00617 0.04455 0.05096 1.96607 A10 1.92703 0.00003 -0.00137 0.02378 0.02183 1.94886 A11 1.93055 0.00074 -0.00617 -0.03131 -0.03694 1.89361 A12 1.99890 0.00185 -0.00316 0.02356 0.02044 2.01934 A13 1.89443 0.00020 -0.00128 0.00057 -0.00071 1.89372 A14 1.89666 -0.00009 0.00122 0.00171 0.00293 1.89959 A15 1.89817 -0.00008 -0.00001 0.00457 0.00456 1.90272 A16 1.93245 0.00001 0.00069 -0.00620 -0.00551 1.92694 A17 1.92177 -0.00013 -0.00124 0.00522 0.00398 1.92574 A18 1.91967 0.00010 0.00062 -0.00564 -0.00502 1.91464 A19 1.90362 -0.00009 0.00143 0.00633 0.00771 1.91134 A20 1.89844 0.00014 -0.00081 0.00865 0.00780 1.90624 A21 1.89421 0.00008 0.00136 0.00107 0.00242 1.89663 A22 1.91702 -0.00009 -0.00190 0.00122 -0.00075 1.91627 A23 1.92842 0.00000 0.00001 0.00144 0.00143 1.92985 A24 1.92163 -0.00004 -0.00005 -0.01835 -0.01839 1.90324 A25 1.90632 0.00013 0.00112 -0.00111 0.00001 1.90633 A26 1.90667 -0.00031 -0.00043 0.00472 0.00428 1.91095 A27 1.90046 -0.00003 -0.00031 0.00946 0.00913 1.90959 A28 1.92074 0.00011 0.00011 -0.00549 -0.00538 1.91536 A29 1.91665 -0.00006 0.00031 -0.00262 -0.00232 1.91432 A30 1.91282 0.00016 -0.00081 -0.00475 -0.00558 1.90724 A31 3.93364 0.00056 -0.02156 -0.53707 -0.55863 3.37500 A32 4.19009 0.00425 0.07116 0.33712 0.40828 4.59837 D1 1.01244 0.00004 -0.02176 0.00190 -0.02018 0.99225 D2 3.05284 0.00048 -0.02084 -0.00036 -0.02101 3.03183 D3 -1.06111 0.00080 -0.01839 0.03327 0.01502 -1.04610 D4 3.10662 -0.00026 -0.01994 -0.00785 -0.02813 3.07849 D5 -1.13616 0.00019 -0.01902 -0.01010 -0.02895 -1.16512 D6 1.03307 0.00050 -0.01657 0.02352 0.00707 1.04014 D7 -1.07428 -0.00018 -0.01975 -0.00552 -0.02559 -1.09987 D8 0.96612 0.00026 -0.01883 -0.00778 -0.02641 0.93971 D9 3.13536 0.00058 -0.01638 0.02585 0.00961 -3.13822 D10 1.00676 -0.00038 -0.01443 0.06285 0.04843 1.05519 D11 3.10958 -0.00030 -0.01365 0.05670 0.04306 -3.13054 D12 -1.08404 -0.00028 -0.01219 0.05357 0.04138 -1.04266 D13 -1.09005 -0.00005 -0.01723 0.07643 0.05920 -1.03086 D14 1.01276 0.00003 -0.01644 0.07029 0.05384 1.06660 D15 3.10233 0.00004 -0.01498 0.06715 0.05215 -3.12870 D16 3.07329 -0.00008 -0.01696 0.05996 0.04301 3.11629 D17 -1.10708 0.00000 -0.01617 0.05381 0.03764 -1.06944 D18 0.98249 0.00002 -0.01471 0.05067 0.03596 1.01845 D19 1.05934 0.00030 0.00889 -0.03210 -0.02323 1.03611 D20 -3.13323 0.00022 0.00694 -0.02176 -0.01481 3.13515 D21 -1.04256 0.00030 0.00720 -0.03824 -0.03106 -1.07362 D22 -3.14128 -0.00021 0.00850 -0.04072 -0.03222 3.10968 D23 -1.05067 -0.00029 0.00655 -0.03038 -0.02380 -1.07447 D24 1.03999 -0.00021 0.00681 -0.04685 -0.04004 0.99995 D25 -1.02242 -0.00003 0.00863 -0.02422 -0.01559 -1.03802 D26 1.06819 -0.00011 0.00669 -0.01388 -0.00717 1.06102 D27 -3.12433 -0.00003 0.00695 -0.03036 -0.02341 3.13544 D28 -1.12060 -0.00002 0.00932 -0.05717 -0.04784 -1.16844 D29 0.98110 0.00000 0.00988 -0.06167 -0.05180 0.92930 D30 3.06962 -0.00001 0.00846 -0.05899 -0.05052 3.01910 D31 3.09278 0.00011 0.01281 -0.05777 -0.04492 3.04787 D32 -1.08870 0.00014 0.01337 -0.06227 -0.04887 -1.13757 D33 0.99982 0.00013 0.01195 -0.05959 -0.04760 0.95222 D34 0.97851 0.00005 0.01181 -0.06671 -0.05494 0.92358 D35 3.08021 0.00008 0.01237 -0.07122 -0.05889 3.02132 D36 -1.11445 0.00007 0.01095 -0.06853 -0.05761 -1.17207 Item Value Threshold Converged? Maximum Force 0.004250 0.000450 NO RMS Force 0.000778 0.000300 NO Maximum Displacement 0.631688 0.001800 NO RMS Displacement 0.094362 0.001200 NO Predicted change in Energy=-4.486019D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.020806 -0.045564 -0.003441 2 6 0 0.891570 0.800420 0.997803 3 1 0 1.407765 0.032953 1.571600 4 6 0 -0.901822 -0.954586 0.809895 5 1 0 -1.526323 -0.341656 1.457598 6 1 0 -1.520446 -1.544269 0.132279 7 1 0 -0.273925 -1.618155 1.406025 8 6 0 -0.868198 0.880925 -0.811358 9 1 0 -0.227857 1.561690 -1.376411 10 1 0 -1.484279 0.297733 -1.497855 11 1 0 -1.518283 1.438374 -0.135567 12 6 0 0.887392 -0.843244 -0.890316 13 1 0 1.445584 -0.164745 -1.535812 14 1 0 1.579924 -1.421287 -0.276573 15 1 0 0.292232 -1.524133 -1.500183 16 1 0 1.578303 1.347069 0.345414 17 1 0 -0.006726 2.341499 1.279848 18 8 0 0.160183 1.562741 1.856241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.597063 0.000000 3 H 2.127848 1.088442 0.000000 4 C 1.504668 2.516269 2.624808 0.000000 5 H 2.118700 2.713293 2.960102 1.088671 0.000000 6 H 2.124490 3.473402 3.624044 1.090681 1.789632 7 H 2.126901 2.715608 2.362552 1.090848 1.789025 8 C 1.493045 2.525139 3.402581 2.449223 2.660075 9 H 2.123954 2.733046 3.701765 3.400853 3.652443 10 H 2.119641 3.482192 4.225587 2.689474 3.024118 11 H 2.112336 2.738412 3.667613 2.645785 2.388880 12 C 1.499221 2.503326 2.664496 2.470708 3.404455 13 H 2.124303 2.767252 3.113925 3.411232 4.221852 14 H 2.128274 2.652140 2.358007 2.749051 3.717758 15 H 2.127062 3.464490 3.620053 2.662068 3.667951 16 H 2.149017 1.093636 1.805413 3.415315 3.705057 17 H 2.710184 1.805936 2.723102 3.447640 3.088704 18 O 2.465323 1.361240 1.994426 2.925684 2.574868 6 7 8 9 10 6 H 0.000000 7 H 1.783733 0.000000 8 C 2.682806 3.393427 0.000000 9 H 3.686992 4.225575 1.092136 0.000000 10 H 2.460003 3.683490 1.091305 1.786318 0.000000 11 H 2.994647 3.642431 1.090896 1.794463 1.777090 12 C 2.708287 2.687439 2.461927 2.695139 2.701065 13 H 3.671913 3.704526 2.640425 2.409646 2.966382 14 H 3.129629 2.511304 3.402863 3.657303 3.719664 15 H 2.439495 2.962333 2.757785 3.131791 2.544640 16 H 4.243525 3.653518 2.746048 2.504587 3.725340 17 H 4.325212 3.970664 2.692314 2.777177 3.751770 18 O 3.930657 3.241796 2.939136 3.255858 3.943914 11 12 13 14 15 11 H 0.000000 12 C 3.400396 0.000000 13 H 3.648997 1.090231 0.000000 14 H 4.218581 1.091062 1.783993 0.000000 15 H 3.730494 1.090763 1.783094 1.779312 0.000000 16 H 3.135048 2.608037 2.417066 2.837369 3.647466 17 H 2.259168 3.956216 4.039604 4.370178 4.770855 18 O 2.607683 3.723059 4.017771 3.933062 4.561996 16 17 18 16 H 0.000000 17 H 2.091501 0.000000 18 O 2.083310 0.983133 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 7 0 -0.414109 -0.013093 0.001458 2 6 0 0.952361 0.781298 0.230180 3 1 0 0.877311 1.610878 -0.470441 4 6 0 -0.505019 -0.393156 -1.451578 5 1 0 0.343315 -1.030265 -1.695763 6 1 0 -1.441628 -0.926642 -1.618138 7 1 0 -0.485290 0.513363 -2.058028 8 6 0 -0.421998 -1.246598 0.842641 9 1 0 -0.323240 -0.971195 1.894858 10 1 0 -1.360436 -1.781479 0.687134 11 1 0 0.407019 -1.885003 0.534060 12 6 0 -1.543697 0.896075 0.382388 13 1 0 -1.510313 1.079452 1.456568 14 1 0 -1.448320 1.840341 -0.155832 15 1 0 -2.492058 0.425816 0.119271 16 1 0 0.898967 1.123039 1.267678 17 1 0 2.152907 -0.466535 0.743023 18 8 0 2.048830 0.041771 -0.092048 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5388796 2.6516239 2.6334698 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 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. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.2763797804 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 150 RedAO= T NBF= 150 NBsUse= 150 1.00D-06 NBFU= 150 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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=66091786. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.388098975 A.U. after 13 cycles Convg = 0.8079D-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 7 0.004739187 0.003171623 0.008727803 2 6 0.004695235 -0.027106436 -0.000739036 3 1 0.004260385 -0.000875072 -0.000812157 4 6 -0.000306500 -0.001311652 -0.000311460 5 1 0.000462983 -0.000350124 0.001183391 6 1 -0.000237416 0.000399727 -0.000076219 7 1 -0.000166241 0.000289847 0.000068011 8 6 -0.002640574 0.001925542 -0.001766140 9 1 -0.000213137 -0.000489745 -0.000269977 10 1 0.000546557 0.000540895 -0.000182938 11 1 -0.000258691 0.000022362 -0.000863786 12 6 0.001493507 -0.000929338 -0.001028126 13 1 0.000351983 0.000181916 -0.000198905 14 1 -0.000575893 0.000009843 0.000647334 15 1 -0.000654555 0.000803942 -0.000069431 16 1 0.000370623 0.001202403 0.000187615 17 1 -0.007679507 0.003256044 0.025235373 18 8 -0.004187945 0.019258222 -0.029731353 ------------------------------------------------------------------- Cartesian Forces: Max 0.029731353 RMS 0.007317877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.040317966 RMS 0.005692581 Search for a local minimum. Step number 41 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 26 28 30 31 32 33 34 35 36 37 38 40 41 39 DE= 6.35D-03 DEPred=-4.49D-04 R=-1.42D+01 Trust test=-1.42D+01 RLast= 6.67D-01 DXMaxT set to 8.10D-02 ITU= -1 -1 1 1 1 0 -1 0 1 1 1 0 0 -1 0 -1 1 1 1 1 ITU= 1 1 1 -1 1 0 1 1 1 1 1 1 1 1 0 -1 1 1 0 1 ITU= 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.93229. Iteration 1 RMS(Cart)= 0.05157639 RMS(Int)= 0.03015130 Iteration 2 RMS(Cart)= 0.03694544 RMS(Int)= 0.00893470 Iteration 3 RMS(Cart)= 0.01385245 RMS(Int)= 0.00054426 Iteration 4 RMS(Cart)= 0.00054494 RMS(Int)= 0.00000829 Iteration 5 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000828 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.01801 -0.00547 -0.06745 0.00000 -0.06745 2.95056 R2 2.84341 -0.00184 0.01221 0.00000 0.01221 2.85562 R3 2.82145 0.00436 0.01804 0.00000 0.01804 2.83949 R4 2.83312 0.00072 0.00895 0.00000 0.00895 2.84207 R5 2.05686 0.00220 0.01047 0.00000 0.01047 2.06733 R6 2.06667 0.00072 0.00166 0.00000 0.00166 2.06834 R7 2.57237 0.02151 0.01420 0.00000 0.01420 2.58657 R8 2.05729 -0.00508 0.00039 0.00000 0.00039 2.05768 R9 2.06109 -0.00004 -0.00161 0.00000 -0.00161 2.05948 R10 2.06140 -0.00023 -0.00116 0.00000 -0.00116 2.06024 R11 2.06384 -0.00030 -0.00184 0.00000 -0.00184 2.06200 R12 2.06227 -0.00048 -0.00223 0.00000 -0.00223 2.06004 R13 2.06149 -0.00037 -0.00418 0.00000 -0.00418 2.05731 R14 2.06024 0.00041 0.00092 0.00000 0.00092 2.06115 R15 2.06181 0.00000 0.00013 0.00000 0.00013 2.06194 R16 2.06124 -0.00011 -0.00103 0.00000 -0.00103 2.06021 R17 1.85785 -0.01090 -0.03228 0.00000 -0.03228 1.82558 A1 1.89192 0.00190 -0.00159 0.00000 -0.00158 1.89034 A2 1.91216 -0.00011 0.01061 0.00000 0.01061 1.92278 A3 1.88245 -0.00085 0.00515 0.00000 0.00515 1.88759 A4 1.91247 0.00045 0.00395 0.00000 0.00395 1.91643 A5 1.93159 -0.00150 -0.00857 0.00000 -0.00857 1.92303 A6 1.93251 0.00014 -0.00930 0.00000 -0.00930 1.92321 A7 1.80075 0.00074 0.02793 0.00000 0.02794 1.82869 A8 1.82298 -0.00307 0.03395 0.00000 0.03396 1.85694 A9 1.96607 0.01377 -0.03565 0.00000 -0.03566 1.93041 A10 1.94886 -0.00196 -0.02171 0.00000 -0.02167 1.92719 A11 1.89361 -0.00116 0.02303 0.00000 0.02301 1.91662 A12 2.01934 -0.00716 -0.02342 0.00000 -0.02343 1.99591 A13 1.89372 -0.00146 -0.00179 0.00000 -0.00179 1.89193 A14 1.89959 0.00007 -0.00032 0.00000 -0.00032 1.89928 A15 1.90272 0.00033 -0.00414 0.00000 -0.00414 1.89858 A16 1.92694 0.00049 0.00620 0.00000 0.00620 1.93314 A17 1.92574 0.00030 -0.00571 0.00000 -0.00571 1.92004 A18 1.91464 0.00024 0.00555 0.00000 0.00555 1.92019 A19 1.91134 -0.00021 -0.00434 0.00000 -0.00434 1.90700 A20 1.90624 0.00013 -0.00854 0.00000 -0.00854 1.89770 A21 1.89663 0.00128 0.00020 0.00000 0.00020 1.89683 A22 1.91627 -0.00048 -0.00273 0.00000 -0.00273 1.91354 A23 1.92985 -0.00024 -0.00131 0.00000 -0.00131 1.92854 A24 1.90324 -0.00047 0.01659 0.00000 0.01659 1.91983 A25 1.90633 0.00052 0.00190 0.00000 0.00190 1.90824 A26 1.91095 -0.00096 -0.00446 0.00000 -0.00446 1.90649 A27 1.90959 -0.00107 -0.00852 0.00000 -0.00852 1.90107 A28 1.91536 0.00041 0.00496 0.00000 0.00496 1.92032 A29 1.91432 0.00020 0.00257 0.00000 0.00257 1.91690 A30 1.90724 0.00090 0.00341 0.00000 0.00342 1.91065 A31 3.37500 0.01100 0.46377 0.00000 0.46377 3.83877 A32 4.59837 -0.04032 -0.24928 0.00000 -0.24928 4.34908 D1 0.99225 0.00127 -0.02125 0.00000 -0.02123 0.97103 D2 3.03183 -0.00181 -0.01904 0.00000 -0.01906 3.01277 D3 -1.04610 -0.00431 -0.04714 0.00000 -0.04714 -1.09324 D4 3.07849 0.00288 -0.01115 0.00000 -0.01112 3.06737 D5 -1.16512 -0.00019 -0.00894 0.00000 -0.00896 -1.17408 D6 1.04014 -0.00270 -0.03704 0.00000 -0.03704 1.00311 D7 -1.09987 0.00248 -0.01304 0.00000 -0.01302 -1.11289 D8 0.93971 -0.00060 -0.01084 0.00000 -0.01086 0.92885 D9 -3.13822 -0.00310 -0.03893 0.00000 -0.03893 3.10604 D10 1.05519 0.00054 -0.06941 0.00000 -0.06941 0.98578 D11 -3.13054 0.00032 -0.06316 0.00000 -0.06316 3.08948 D12 -1.04266 0.00085 -0.05907 0.00000 -0.05907 -1.10173 D13 -1.03086 -0.00072 -0.08367 0.00000 -0.08367 -1.11453 D14 1.06660 -0.00095 -0.07742 0.00000 -0.07742 0.98917 D15 -3.12870 -0.00041 -0.07333 0.00000 -0.07333 3.08115 D16 3.11629 -0.00021 -0.06905 0.00000 -0.06905 3.04724 D17 -1.06944 -0.00043 -0.06280 0.00000 -0.06280 -1.13224 D18 1.01845 0.00010 -0.05871 0.00000 -0.05871 0.95974 D19 1.03611 -0.00091 0.03587 0.00000 0.03588 1.07199 D20 3.13515 -0.00154 0.02479 0.00000 0.02479 -3.12325 D21 -1.07362 -0.00128 0.03996 0.00000 0.03996 -1.03366 D22 3.10968 0.00162 0.04282 0.00000 0.04282 -3.13068 D23 -1.07447 0.00098 0.03174 0.00000 0.03174 -1.04273 D24 0.99995 0.00124 0.04691 0.00000 0.04691 1.04686 D25 -1.03802 0.00012 0.02864 0.00000 0.02864 -1.00938 D26 1.06102 -0.00051 0.01755 0.00000 0.01755 1.07857 D27 3.13544 -0.00025 0.03272 0.00000 0.03272 -3.11503 D28 -1.16844 0.00065 0.05804 0.00000 0.05804 -1.11041 D29 0.92930 0.00088 0.06254 0.00000 0.06254 0.99185 D30 3.01910 0.00074 0.05890 0.00000 0.05890 3.07800 D31 3.04787 -0.00029 0.06176 0.00000 0.06176 3.10962 D32 -1.13757 -0.00006 0.06627 0.00000 0.06626 -1.07131 D33 0.95222 -0.00020 0.06262 0.00000 0.06262 1.01484 D34 0.92358 0.00007 0.06867 0.00000 0.06868 0.99225 D35 3.02132 0.00030 0.07318 0.00000 0.07318 3.09450 D36 -1.17207 0.00016 0.06954 0.00000 0.06954 -1.10253 Item Value Threshold Converged? Maximum Force 0.040318 0.000450 NO RMS Force 0.005693 0.000300 NO Maximum Displacement 0.406859 0.001800 NO RMS Displacement 0.077313 0.001200 NO Predicted change in Energy=-2.269743D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.022079 -0.047342 -0.007671 2 6 0 0.856489 0.794630 0.970630 3 1 0 1.383957 0.054344 1.579358 4 6 0 -0.892350 -0.971744 0.811853 5 1 0 -1.473959 -0.369122 1.507723 6 1 0 -1.547342 -1.525745 0.139696 7 1 0 -0.251527 -1.661755 1.361250 8 6 0 -0.884519 0.858941 -0.839919 9 1 0 -0.247638 1.514522 -1.435932 10 1 0 -1.500250 0.247468 -1.499731 11 1 0 -1.518247 1.444027 -0.175619 12 6 0 0.895446 -0.846572 -0.891565 13 1 0 1.493549 -0.166837 -1.499755 14 1 0 1.546704 -1.462905 -0.269826 15 1 0 0.294733 -1.488394 -1.536377 16 1 0 1.564137 1.351759 0.348692 17 1 0 0.127127 2.502247 1.495148 18 8 0 0.070056 1.578244 1.771230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.561369 0.000000 3 H 2.122720 1.093981 0.000000 4 C 1.511128 2.490727 2.612181 0.000000 5 H 2.123185 2.659656 2.890007 1.088879 0.000000 6 H 2.129276 3.442818 3.627923 1.089829 1.792947 7 H 2.129065 2.722886 2.380625 1.090232 1.785131 8 C 1.502594 2.512635 3.412662 2.465729 2.714222 9 H 2.128433 2.743881 3.726419 3.413167 3.703657 10 H 2.120882 3.457786 4.223356 2.683177 3.070122 11 H 2.119176 2.715690 3.665236 2.683803 2.474492 12 C 1.503958 2.482505 2.675023 2.472552 3.405674 13 H 2.130193 2.726366 3.088991 3.418175 4.229887 14 H 2.129231 2.666757 2.397501 2.712978 3.671572 15 H 2.124604 3.436984 3.643385 2.681470 3.694264 16 H 2.144892 1.094516 1.797300 3.412845 3.678969 17 H 2.963298 1.929519 2.752988 3.684404 3.287612 18 O 2.411536 1.368754 2.021243 2.889475 2.499130 6 7 8 9 10 6 H 0.000000 7 H 1.786009 0.000000 8 C 2.661899 3.405837 0.000000 9 H 3.662657 4.232372 1.091163 0.000000 10 H 2.415413 3.659187 1.090126 1.782844 0.000000 11 H 2.986606 3.689502 1.088683 1.791034 1.784755 12 C 2.737150 2.656170 2.465708 2.679131 2.702988 13 H 3.712338 3.669525 2.672604 2.421317 3.022330 14 H 3.121662 2.435894 3.409812 3.666680 3.704317 15 H 2.490754 2.953759 2.717659 3.053157 2.497303 16 H 4.243232 3.661035 2.766150 2.548314 3.745210 17 H 4.567912 4.183326 3.029261 3.115651 4.086770 18 O 3.861687 3.281629 2.871709 3.223488 3.864713 11 12 13 14 15 11 H 0.000000 12 C 3.403724 0.000000 13 H 3.663214 1.090716 0.000000 14 H 4.225287 1.091129 1.787552 0.000000 15 H 3.706434 1.090218 1.784661 1.781076 0.000000 16 H 3.128020 2.611139 2.393298 2.881875 3.637492 17 H 2.572654 4.183455 4.237991 4.566483 5.014325 18 O 2.516136 3.694790 3.971270 3.949049 4.516084 16 17 18 16 H 0.000000 17 H 2.168636 0.000000 18 O 2.075376 0.966053 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 7 0 -0.402560 -0.012922 -0.002143 2 6 0 0.916285 0.576869 0.590028 3 1 0 0.843913 1.654154 0.413913 4 6 0 -0.507449 0.415971 -1.447328 5 1 0 0.388662 0.085058 -1.969954 6 1 0 -1.398196 -0.035098 -1.884173 7 1 0 -0.582116 1.502943 -1.486337 8 6 0 -0.383536 -1.512947 0.083601 9 1 0 -0.318898 -1.812865 1.130743 10 1 0 -1.304663 -1.900195 -0.352218 11 1 0 0.475937 -1.883137 -0.472723 12 6 0 -1.558032 0.537573 0.787623 13 1 0 -1.486395 0.193259 1.820085 14 1 0 -1.529134 1.627815 0.754455 15 1 0 -2.489414 0.185039 0.343975 16 1 0 0.895710 0.363149 1.663278 17 1 0 2.465639 -0.569058 0.493111 18 8 0 2.006658 0.071825 -0.065337 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5400056 2.6740706 2.6668262 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 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. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.6740254873 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 150 RedAO= T NBF= 150 NBsUse= 150 1.00D-06 NBFU= 150 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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=66092092. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.394472232 A.U. after 13 cycles Convg = 0.8979D-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 7 0.002860797 0.000036792 0.002131349 2 6 0.001496302 -0.003744352 -0.001554338 3 1 0.000151837 -0.000111512 -0.001359685 4 6 0.000364798 0.001157814 -0.000571280 5 1 -0.000294627 0.000170569 -0.000038866 6 1 -0.000175743 0.000083805 -0.000116759 7 1 0.000155528 -0.000165250 -0.000046201 8 6 -0.000354000 0.000213135 0.000002972 9 1 0.000392535 -0.000043997 0.000188381 10 1 -0.000055854 0.000152632 -0.000094793 11 1 -0.000206429 -0.000072926 0.000126266 12 6 -0.000162546 -0.000743830 0.000269768 13 1 -0.000185748 0.000063231 -0.000002951 14 1 -0.000132862 0.000256935 0.000151085 15 1 -0.000109184 0.000160172 -0.000170375 16 1 -0.000492551 -0.000915658 -0.000811131 17 1 -0.001889052 0.001275566 0.001125995 18 8 -0.001363202 0.002226876 0.000770562 ------------------------------------------------------------------- Cartesian Forces: Max 0.003744352 RMS 0.000983654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005339274 RMS 0.000851422 Search for a local minimum. Step number 42 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 26 28 30 31 32 33 34 35 36 37 38 40 39 42 ITU= 0 -1 -1 1 1 1 0 -1 0 1 1 1 0 0 -1 0 -1 1 1 1 ITU= 1 1 1 1 -1 1 0 1 1 1 1 1 1 1 1 0 -1 1 1 0 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00033 0.00167 0.00326 0.00462 0.01176 Eigenvalues --- 0.03680 0.04909 0.05116 0.05513 0.05698 Eigenvalues --- 0.05748 0.05816 0.05896 0.05919 0.05972 Eigenvalues --- 0.06290 0.08246 0.14073 0.14682 0.15129 Eigenvalues --- 0.15795 0.15950 0.16043 0.16082 0.16110 Eigenvalues --- 0.16222 0.16327 0.16479 0.18003 0.19548 Eigenvalues --- 0.25824 0.31299 0.32432 0.33171 0.34622 Eigenvalues --- 0.34712 0.34781 0.34803 0.34812 0.34827 Eigenvalues --- 0.34897 0.34968 0.35073 0.35430 0.37196 Eigenvalues --- 0.40147 0.55833 0.66074 RFO step: Lambda=-7.28944737D-04 EMin= 3.30450073D-04 Quartic linear search produced a step of 0.01434. Maximum step size ( 0.081) exceeded in Quadratic search. -- Step size scaled by 0.413 Iteration 1 RMS(Cart)= 0.03639593 RMS(Int)= 0.00080380 Iteration 2 RMS(Cart)= 0.00109018 RMS(Int)= 0.00001905 Iteration 3 RMS(Cart)= 0.00000117 RMS(Int)= 0.00001904 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001904 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95056 -0.00304 0.00007 -0.02005 -0.01998 2.93058 R2 2.85562 -0.00126 -0.00001 -0.00181 -0.00182 2.85380 R3 2.83949 0.00015 -0.00002 0.00442 0.00440 2.84389 R4 2.84207 -0.00036 -0.00001 -0.00140 -0.00141 2.84066 R5 2.06733 -0.00061 -0.00001 -0.00334 -0.00335 2.06398 R6 2.06834 -0.00032 0.00000 -0.00176 -0.00176 2.06657 R7 2.58657 0.00534 -0.00001 0.01674 0.01672 2.60329 R8 2.05768 -0.00011 0.00000 -0.00046 -0.00046 2.05722 R9 2.05948 0.00014 0.00000 0.00053 0.00053 2.06001 R10 2.06024 0.00017 0.00000 0.00151 0.00151 2.06175 R11 2.06200 0.00010 0.00000 0.00092 0.00092 2.06292 R12 2.06004 0.00000 0.00000 0.00028 0.00028 2.06032 R13 2.05731 0.00016 0.00000 0.00109 0.00110 2.05841 R14 2.06115 -0.00006 0.00000 -0.00078 -0.00078 2.06037 R15 2.06194 -0.00014 0.00000 -0.00117 -0.00117 2.06076 R16 2.06021 0.00006 0.00000 -0.00063 -0.00063 2.05958 R17 1.82558 0.00079 0.00003 0.00224 0.00228 1.82785 A1 1.89034 0.00030 0.00000 0.01062 0.01061 1.90095 A2 1.92278 -0.00062 -0.00001 -0.00773 -0.00772 1.91506 A3 1.88759 0.00035 -0.00001 0.00341 0.00339 1.89099 A4 1.91643 0.00002 0.00000 -0.00496 -0.00494 1.91149 A5 1.92303 -0.00031 0.00001 -0.00222 -0.00224 1.92079 A6 1.92321 0.00026 0.00001 0.00110 0.00111 1.92432 A7 1.82869 -0.00069 -0.00003 -0.00058 -0.00061 1.82807 A8 1.85694 -0.00169 -0.00004 -0.00972 -0.00981 1.84713 A9 1.93041 -0.00078 0.00004 -0.01284 -0.01285 1.91756 A10 1.92719 0.00049 0.00002 0.00142 0.00142 1.92861 A11 1.91662 0.00113 -0.00002 0.01221 0.01219 1.92881 A12 1.99591 0.00126 0.00002 0.00787 0.00779 2.00371 A13 1.89193 0.00008 0.00000 0.00530 0.00530 1.89723 A14 1.89928 -0.00011 0.00000 -0.00495 -0.00495 1.89433 A15 1.89858 -0.00008 0.00000 -0.00034 -0.00035 1.89823 A16 1.93314 -0.00004 -0.00001 -0.00236 -0.00236 1.93078 A17 1.92004 0.00007 0.00001 0.00405 0.00404 1.92408 A18 1.92019 0.00008 -0.00001 -0.00167 -0.00169 1.91850 A19 1.90700 -0.00065 0.00000 -0.00660 -0.00661 1.90039 A20 1.89770 0.00039 0.00001 0.00338 0.00339 1.90110 A21 1.89683 -0.00003 0.00000 -0.00519 -0.00521 1.89162 A22 1.91354 0.00014 0.00000 0.00745 0.00746 1.92100 A23 1.92854 0.00026 0.00000 0.00103 0.00100 1.92954 A24 1.91983 -0.00012 -0.00002 -0.00019 -0.00021 1.91962 A25 1.90824 -0.00016 0.00000 -0.00446 -0.00447 1.90376 A26 1.90649 -0.00032 0.00000 0.00010 0.00010 1.90659 A27 1.90107 -0.00002 0.00001 -0.00097 -0.00097 1.90010 A28 1.92032 0.00022 -0.00001 0.00030 0.00030 1.92062 A29 1.91690 0.00000 0.00000 -0.00007 -0.00008 1.91682 A30 1.91065 0.00028 0.00000 0.00508 0.00507 1.91573 A31 3.83877 -0.00179 -0.00048 0.05854 0.05806 3.89684 A32 4.34908 -0.00266 0.00026 -0.02828 -0.02802 4.32107 D1 0.97103 0.00055 0.00002 0.06508 0.06512 1.03615 D2 3.01277 0.00004 0.00002 0.06209 0.06211 3.07488 D3 -1.09324 -0.00001 0.00005 0.05744 0.05754 -1.03570 D4 3.06737 0.00039 0.00001 0.06098 0.06098 3.12835 D5 -1.17408 -0.00012 0.00001 0.05799 0.05798 -1.11610 D6 1.00311 -0.00016 0.00004 0.05334 0.05340 1.05651 D7 -1.11289 0.00056 0.00001 0.05983 0.05982 -1.05307 D8 0.92885 0.00005 0.00001 0.05684 0.05681 0.98566 D9 3.10604 0.00000 0.00004 0.05218 0.05223 -3.12492 D10 0.98578 -0.00034 0.00007 0.03467 0.03474 1.02051 D11 3.08948 -0.00040 0.00007 0.03205 0.03210 3.12158 D12 -1.10173 -0.00042 0.00006 0.02692 0.02697 -1.07476 D13 -1.11453 0.00022 0.00009 0.04053 0.04063 -1.07390 D14 0.98917 0.00016 0.00008 0.03791 0.03800 1.02717 D15 3.08115 0.00014 0.00008 0.03278 0.03286 3.11402 D16 3.04724 0.00008 0.00007 0.04383 0.04390 3.09114 D17 -1.13224 0.00001 0.00007 0.04121 0.04127 -1.09097 D18 0.95974 0.00000 0.00006 0.03608 0.03613 0.99587 D19 1.07199 -0.00004 -0.00004 -0.03849 -0.03853 1.03346 D20 -3.12325 -0.00002 -0.00003 -0.03134 -0.03138 3.12856 D21 -1.03366 0.00005 -0.00004 -0.03264 -0.03270 -1.06636 D22 -3.13068 -0.00004 -0.00004 -0.03326 -0.03328 3.11922 D23 -1.04273 -0.00002 -0.00003 -0.02612 -0.02613 -1.06887 D24 1.04686 0.00005 -0.00005 -0.02741 -0.02746 1.01940 D25 -1.00938 -0.00024 -0.00003 -0.03855 -0.03857 -1.04795 D26 1.07857 -0.00023 -0.00002 -0.03140 -0.03143 1.04714 D27 -3.11503 -0.00016 -0.00003 -0.03270 -0.03275 3.13541 D28 -1.11041 0.00023 -0.00006 -0.03069 -0.03075 -1.14116 D29 0.99185 0.00020 -0.00007 -0.03298 -0.03305 0.95879 D30 3.07800 0.00034 -0.00006 -0.02734 -0.02741 3.05059 D31 3.10962 -0.00016 -0.00006 -0.04428 -0.04433 3.06529 D32 -1.07131 -0.00018 -0.00007 -0.04657 -0.04663 -1.11794 D33 1.01484 -0.00005 -0.00007 -0.04093 -0.04099 0.97385 D34 0.99225 -0.00015 -0.00007 -0.03735 -0.03742 0.95483 D35 3.09450 -0.00018 -0.00008 -0.03965 -0.03972 3.05478 D36 -1.10253 -0.00005 -0.00007 -0.03401 -0.03408 -1.13661 Item Value Threshold Converged? Maximum Force 0.005339 0.000450 NO RMS Force 0.000851 0.000300 NO Maximum Displacement 0.142164 0.001800 NO RMS Displacement 0.036698 0.001200 NO Predicted change in Energy=-2.656189D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.017347 -0.047003 -0.006465 2 6 0 0.859338 0.798197 0.953756 3 1 0 1.431492 0.064598 1.525939 4 6 0 -0.899613 -0.959623 0.811658 5 1 0 -1.511263 -0.350966 1.475392 6 1 0 -1.527348 -1.535791 0.131715 7 1 0 -0.266281 -1.631785 1.392554 8 6 0 -0.874678 0.862544 -0.844614 9 1 0 -0.227560 1.532467 -1.413950 10 1 0 -1.475122 0.256253 -1.523271 11 1 0 -1.523934 1.431236 -0.180122 12 6 0 0.891865 -0.860398 -0.884744 13 1 0 1.465516 -0.188198 -1.523360 14 1 0 1.565403 -1.447092 -0.259166 15 1 0 0.285714 -1.526152 -1.498913 16 1 0 1.522567 1.385822 0.312861 17 1 0 0.140234 2.479962 1.570378 18 8 0 0.055305 1.541695 1.789538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.550794 0.000000 3 H 2.111835 1.092209 0.000000 4 C 1.510164 2.490789 2.644480 0.000000 5 H 2.126048 2.685597 2.972382 1.088634 0.000000 6 H 2.125014 3.437952 3.641405 1.090111 1.791518 7 H 2.128557 2.713737 2.403734 1.091032 1.788111 8 C 1.504920 2.499017 3.402154 2.462550 2.694490 9 H 2.126013 2.706757 3.681038 3.408152 3.680151 10 H 2.125506 3.446602 4.216968 2.694709 3.059739 11 H 2.117818 2.714112 3.675988 2.662633 2.432516 12 C 1.503213 2.476303 2.637841 2.469214 3.406581 13 H 2.125979 2.734324 3.059949 3.411926 4.228501 14 H 2.128192 2.647834 2.343019 2.731409 3.698116 15 H 2.122999 3.427422 3.604583 2.657949 3.668335 16 H 2.127508 1.093583 1.795964 3.408352 3.684024 17 H 2.982754 1.930199 2.739216 3.672558 3.278813 18 O 2.398931 1.377604 2.035974 2.850388 2.476891 6 7 8 9 10 6 H 0.000000 7 H 1.785838 0.000000 8 C 2.670432 3.405399 0.000000 9 H 3.673246 4.229711 1.091651 0.000000 10 H 2.439904 3.678046 1.090274 1.788039 0.000000 11 H 2.983371 3.665665 1.089263 1.792531 1.785221 12 C 2.709601 2.668788 2.467957 2.694248 2.693929 13 H 3.675937 3.685867 2.653538 2.416436 2.974036 14 H 3.118615 2.473329 3.410448 3.664152 3.707309 15 H 2.438490 2.945579 2.735047 3.102550 2.505615 16 H 4.227365 3.670376 2.712996 2.462991 3.692349 17 H 4.580049 4.135618 3.078680 3.152655 4.138226 18 O 3.837198 3.214341 2.874869 3.215966 3.869014 11 12 13 14 15 11 H 0.000000 12 C 3.403551 0.000000 13 H 3.655635 1.090301 0.000000 14 H 4.223153 1.090510 1.786890 0.000000 15 H 3.709471 1.089885 1.783998 1.783487 0.000000 16 H 3.086465 2.622507 2.419194 2.890406 3.645808 17 H 2.633160 4.213144 4.294959 4.560712 5.048828 18 O 2.527006 3.690755 3.994562 3.925612 4.503186 16 17 18 16 H 0.000000 17 H 2.165488 0.000000 18 O 2.087518 0.967259 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 7 0 -0.399027 -0.009047 0.004607 2 6 0 0.903489 0.802957 0.226111 3 1 0 0.818180 1.655379 -0.451398 4 6 0 -0.475342 -0.426275 -1.444770 5 1 0 0.406659 -1.017559 -1.684729 6 1 0 -1.382298 -1.013607 -1.589044 7 1 0 -0.509786 0.469635 -2.066469 8 6 0 -0.389735 -1.232877 0.880358 9 1 0 -0.311374 -0.920382 1.923386 10 1 0 -1.315985 -1.786410 0.724288 11 1 0 0.463843 -1.849005 0.600563 12 6 0 -1.568801 0.869436 0.350363 13 1 0 -1.540595 1.097281 1.416219 14 1 0 -1.510473 1.790579 -0.230416 15 1 0 -2.490513 0.339865 0.109839 16 1 0 0.873679 1.136627 1.267119 17 1 0 2.497066 -0.178659 0.697929 18 8 0 1.997140 0.032518 -0.102738 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5526707 2.6864803 2.6800199 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 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. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.9935466615 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 150 RedAO= T NBF= 150 NBsUse= 150 1.00D-06 NBFU= 150 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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=66092092. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.394438921 A.U. after 14 cycles Convg = 0.2975D-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 7 -0.000524084 0.000227296 0.000312271 2 6 -0.002562683 -0.002819043 0.000234392 3 1 0.000814925 -0.000203497 0.000519709 4 6 0.000517820 -0.000341554 -0.000193557 5 1 0.000426997 0.000164077 0.000244029 6 1 -0.000177687 0.000131714 0.000013142 7 1 -0.000235131 0.000194707 -0.000039440 8 6 -0.000128894 0.000184647 0.000614372 9 1 -0.000556016 -0.000329281 -0.000242379 10 1 0.000387722 0.000094949 -0.000072667 11 1 0.000252663 0.000139433 -0.000404718 12 6 0.000052106 0.000356333 -0.000278857 13 1 0.000397466 -0.000054452 -0.000227018 14 1 -0.000171852 -0.000352525 0.000192860 15 1 0.000051302 -0.000006547 -0.000255219 16 1 0.000402463 0.000477348 0.000575607 17 1 -0.002579043 0.000261770 0.001863268 18 8 0.003631923 0.001874626 -0.002855796 ------------------------------------------------------------------- Cartesian Forces: Max 0.003631923 RMS 0.001005284 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003330328 RMS 0.000584892 Search for a local minimum. Step number 43 out of a maximum of 95 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 26 28 30 31 32 33 34 35 36 37 38 40 39 42 43 DE= 3.33D-05 DEPred=-2.66D-04 R=-1.25D-01 Trust test=-1.25D-01 RLast= 2.67D-01 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 1 1 1 0 -1 0 1 1 1 0 0 -1 0 -1 1 1 ITU= 1 1 1 1 1 -1 1 0 1 1 1 1 1 1 1 1 0 -1 1 1 ITU= 0 1 0 Eigenvalues --- 0.00148 0.00166 0.00328 0.00371 0.00497 Eigenvalues --- 0.03863 0.04922 0.05171 0.05266 0.05746 Eigenvalues --- 0.05823 0.05851 0.05905 0.05927 0.05989 Eigenvalues --- 0.06286 0.08609 0.11659 0.14720 0.15152 Eigenvalues --- 0.15897 0.15950 0.16037 0.16091 0.16108 Eigenvalues --- 0.16191 0.16394 0.16650 0.17448 0.19781 Eigenvalues --- 0.24018 0.31151 0.32528 0.32990 0.34668 Eigenvalues --- 0.34758 0.34779 0.34799 0.34810 0.34837 Eigenvalues --- 0.34962 0.34984 0.35094 0.35491 0.37308 Eigenvalues --- 0.40067 0.54777 0.62463 En-DIIS/RFO-DIIS IScMMF= 0 using points: 43 42 RFO step: Lambda=-9.79413718D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.46741 0.53259 Iteration 1 RMS(Cart)= 0.02395029 RMS(Int)= 0.00127437 Iteration 2 RMS(Cart)= 0.00143036 RMS(Int)= 0.00002837 Iteration 3 RMS(Cart)= 0.00000844 RMS(Int)= 0.00002691 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002691 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93058 -0.00020 0.01064 -0.02463 -0.01399 2.91659 R2 2.85380 -0.00046 0.00097 0.00367 0.00464 2.85844 R3 2.84389 0.00014 -0.00234 0.00791 0.00557 2.84946 R4 2.84066 0.00056 0.00075 0.00326 0.00401 2.84467 R5 2.06398 0.00083 0.00178 0.00402 0.00581 2.06978 R6 2.06657 0.00016 0.00094 0.00048 0.00142 2.06799 R7 2.60329 0.00039 -0.00891 0.00471 -0.00420 2.59909 R8 2.05722 -0.00044 0.00025 -0.00004 0.00021 2.05742 R9 2.06001 0.00002 -0.00028 -0.00041 -0.00069 2.05932 R10 2.06175 -0.00027 -0.00081 -0.00021 -0.00102 2.06074 R11 2.06292 -0.00041 -0.00049 -0.00073 -0.00123 2.06170 R12 2.06032 -0.00022 -0.00015 -0.00080 -0.00095 2.05937 R13 2.05841 -0.00033 -0.00058 -0.00088 -0.00146 2.05695 R14 2.06037 0.00031 0.00042 0.00037 0.00079 2.06116 R15 2.06076 0.00020 0.00062 -0.00016 0.00047 2.06123 R16 2.05958 0.00012 0.00033 -0.00050 -0.00016 2.05942 R17 1.82785 -0.00039 -0.00121 -0.00825 -0.00947 1.81839 A1 1.90095 -0.00041 -0.00565 0.00154 -0.00412 1.89683 A2 1.91506 0.00007 0.00411 0.00180 0.00591 1.92097 A3 1.89099 0.00030 -0.00181 0.00205 0.00025 1.89124 A4 1.91149 0.00038 0.00263 0.00120 0.00382 1.91531 A5 1.92079 -0.00008 0.00119 -0.00336 -0.00214 1.91864 A6 1.92432 -0.00026 -0.00059 -0.00317 -0.00375 1.92056 A7 1.82807 0.00054 0.00033 0.01248 0.01272 1.84080 A8 1.84713 0.00076 0.00522 0.01150 0.01669 1.86382 A9 1.91756 0.00135 0.00684 -0.00732 -0.00046 1.91710 A10 1.92861 -0.00067 -0.00076 -0.00559 -0.00651 1.92210 A11 1.92881 -0.00039 -0.00649 0.00203 -0.00448 1.92433 A12 2.00371 -0.00133 -0.00415 -0.01067 -0.01477 1.98894 A13 1.89723 -0.00031 -0.00282 0.00092 -0.00191 1.89532 A14 1.89433 0.00017 0.00263 -0.00095 0.00168 1.89602 A15 1.89823 0.00010 0.00019 -0.00100 -0.00081 1.89742 A16 1.93078 0.00021 0.00125 0.00148 0.00273 1.93351 A17 1.92408 -0.00020 -0.00215 -0.00222 -0.00437 1.91971 A18 1.91850 0.00003 0.00090 0.00174 0.00264 1.92115 A19 1.90039 0.00050 0.00352 -0.00169 0.00183 1.90222 A20 1.90110 -0.00029 -0.00181 -0.00165 -0.00346 1.89764 A21 1.89162 0.00046 0.00277 0.00079 0.00357 1.89519 A22 1.92100 -0.00038 -0.00397 -0.00051 -0.00449 1.91651 A23 1.92954 -0.00032 -0.00053 -0.00016 -0.00068 1.92885 A24 1.91962 0.00005 0.00011 0.00317 0.00328 1.92290 A25 1.90376 0.00051 0.00238 0.00114 0.00353 1.90729 A26 1.90659 -0.00027 -0.00005 -0.00191 -0.00197 1.90462 A27 1.90010 0.00016 0.00052 -0.00299 -0.00248 1.89763 A28 1.92062 -0.00005 -0.00016 0.00162 0.00146 1.92208 A29 1.91682 -0.00026 0.00004 0.00049 0.00054 1.91736 A30 1.91573 -0.00009 -0.00270 0.00158 -0.00113 1.91460 A31 3.89684 -0.00256 -0.03092 0.09667 0.06574 3.96258 A32 4.32107 -0.00333 0.01492 -0.13230 -0.11738 4.20368 D1 1.03615 -0.00008 -0.03468 0.01923 -0.01550 1.02064 D2 3.07488 -0.00026 -0.03308 0.02359 -0.00944 3.06545 D3 -1.03570 -0.00060 -0.03064 0.01355 -0.01712 -1.05282 D4 3.12835 0.00018 -0.03248 0.02272 -0.00980 3.11855 D5 -1.11610 0.00000 -0.03088 0.02708 -0.00374 -1.11984 D6 1.05651 -0.00034 -0.02844 0.01704 -0.01142 1.04508 D7 -1.05307 0.00008 -0.03186 0.02119 -0.01070 -1.06377 D8 0.98566 -0.00010 -0.03026 0.02555 -0.00463 0.98103 D9 -3.12492 -0.00043 -0.02782 0.01551 -0.01232 -3.13724 D10 1.02051 -0.00036 -0.01850 -0.01494 -0.03344 0.98707 D11 3.12158 -0.00019 -0.01710 -0.01317 -0.03027 3.09131 D12 -1.07476 0.00000 -0.01436 -0.01221 -0.02658 -1.10133 D13 -1.07390 -0.00043 -0.02164 -0.01879 -0.04043 -1.11433 D14 1.02717 -0.00025 -0.02024 -0.01702 -0.03726 0.98991 D15 3.11402 -0.00006 -0.01750 -0.01606 -0.03357 3.08045 D16 3.09114 -0.00030 -0.02338 -0.01349 -0.03686 3.05428 D17 -1.09097 -0.00012 -0.02198 -0.01173 -0.03369 -1.12467 D18 0.99587 0.00007 -0.01924 -0.01076 -0.03000 0.96588 D19 1.03346 0.00040 0.02052 0.00499 0.02550 1.05896 D20 3.12856 0.00006 0.01671 0.00239 0.01910 -3.13553 D21 -1.06636 0.00022 0.01742 0.00572 0.02313 -1.04323 D22 3.11922 0.00017 0.01773 0.00871 0.02643 -3.13753 D23 -1.06887 -0.00017 0.01392 0.00611 0.02003 -1.04883 D24 1.01940 -0.00001 0.01462 0.00944 0.02406 1.04347 D25 -1.04795 0.00015 0.02054 0.00330 0.02384 -1.02412 D26 1.04714 -0.00019 0.01674 0.00069 0.01744 1.06458 D27 3.13541 -0.00003 0.01744 0.00402 0.02147 -3.12630 D28 -1.14116 -0.00002 0.01638 0.01742 0.03380 -1.10736 D29 0.95879 0.00007 0.01760 0.01893 0.03654 0.99533 D30 3.05059 -0.00010 0.01460 0.01793 0.03253 3.08312 D31 3.06529 0.00035 0.02361 0.01628 0.03989 3.10518 D32 -1.11794 0.00044 0.02484 0.01779 0.04262 -1.07532 D33 0.97385 0.00027 0.02183 0.01678 0.03862 1.01247 D34 0.95483 0.00009 0.01993 0.01900 0.03893 0.99376 D35 3.05478 0.00018 0.02116 0.02051 0.04166 3.09644 D36 -1.13661 0.00001 0.01815 0.01951 0.03766 -1.09895 Item Value Threshold Converged? Maximum Force 0.003330 0.000450 NO RMS Force 0.000585 0.000300 NO Maximum Displacement 0.095765 0.001800 NO RMS Displacement 0.024094 0.001200 NO Predicted change in Energy=-2.223589D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.018345 -0.045374 -0.009101 2 6 0 0.851291 0.798102 0.947109 3 1 0 1.423428 0.074020 1.537032 4 6 0 -0.894279 -0.962876 0.814884 5 1 0 -1.480554 -0.356906 1.503681 6 1 0 -1.544308 -1.521071 0.141515 7 1 0 -0.255590 -1.648646 1.372534 8 6 0 -0.880305 0.856698 -0.855834 9 1 0 -0.236874 1.509597 -1.447448 10 1 0 -1.488447 0.239791 -1.517042 11 1 0 -1.518496 1.444100 -0.198201 12 6 0 0.894555 -0.859191 -0.886796 13 1 0 1.494631 -0.188083 -1.502581 14 1 0 1.542291 -1.471609 -0.258200 15 1 0 0.286632 -1.501524 -1.523584 16 1 0 1.525631 1.390704 0.321288 17 1 0 0.147358 2.496704 1.621055 18 8 0 0.045669 1.551330 1.768873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.543391 0.000000 3 H 2.117425 1.095282 0.000000 4 C 1.512621 2.483051 2.639776 0.000000 5 H 2.126880 2.661074 2.935970 1.088742 0.000000 6 H 2.128128 3.430224 3.646812 1.089745 1.792998 7 H 2.129714 2.718961 2.411170 1.090494 1.785029 8 C 1.507868 2.500493 3.412562 2.470292 2.720376 9 H 2.129444 2.724745 3.704673 3.415179 3.706715 10 H 2.125184 3.443563 4.223016 2.690227 3.079103 11 H 2.122439 2.710155 3.680091 2.685055 2.478198 12 C 1.505335 2.472185 2.650573 2.471112 3.407024 13 H 2.130715 2.717983 3.051724 3.417286 4.232947 14 H 2.128798 2.661172 2.371910 2.710570 3.672108 15 H 2.122980 3.422199 3.625192 2.674532 3.687469 16 H 2.134323 1.094332 1.795030 3.411589 3.672784 17 H 3.024405 1.958309 2.739490 3.701839 3.287395 18 O 2.390555 1.375382 2.033325 2.848654 2.457854 6 7 8 9 10 6 H 0.000000 7 H 1.786750 0.000000 8 C 2.662591 3.410666 0.000000 9 H 3.663214 4.234046 1.091003 0.000000 10 H 2.419621 3.665485 1.089774 1.784288 0.000000 11 H 2.984680 3.691506 1.088490 1.790939 1.786226 12 C 2.728289 2.655305 2.468879 2.684329 2.698828 13 H 3.703385 3.669169 2.673980 2.425545 3.013643 14 H 3.112766 2.433724 3.412792 3.669785 3.701209 15 H 2.474930 2.950110 2.714561 3.057238 2.486589 16 H 4.235006 3.676345 2.731173 2.499798 3.713317 17 H 4.603617 4.172296 3.143357 3.246186 4.197281 18 O 3.823083 3.238470 2.868629 3.228978 3.856279 11 12 13 14 15 11 H 0.000000 12 C 3.406190 0.000000 13 H 3.666656 1.090720 0.000000 14 H 4.227691 1.090756 1.788349 0.000000 15 H 3.700247 1.089799 1.784610 1.782911 0.000000 16 H 3.088596 2.630542 2.412473 2.920431 3.647418 17 H 2.681928 4.255544 4.333628 4.607053 5.088613 18 O 2.515451 3.685621 3.978374 3.935360 4.496471 16 17 18 16 H 0.000000 17 H 2.193687 0.000000 18 O 2.076437 0.962249 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 7 0 -0.396791 -0.010092 -0.003413 2 6 0 0.898851 0.386186 0.735729 3 1 0 0.828069 1.468282 0.889683 4 6 0 -0.473856 0.769023 -1.297655 5 1 0 0.426529 0.570335 -1.876610 6 1 0 -1.362193 0.451231 -1.843009 7 1 0 -0.539112 1.831933 -1.062832 8 6 0 -0.392311 -1.488772 -0.298629 9 1 0 -0.340700 -2.038485 0.642349 10 1 0 -1.311966 -1.743248 -0.825017 11 1 0 0.471475 -1.715711 -0.920869 12 6 0 -1.568916 0.337007 0.875038 13 1 0 -1.522947 -0.257429 1.788385 14 1 0 -1.531957 1.399996 1.116778 15 1 0 -2.488933 0.114927 0.334750 16 1 0 0.884654 -0.132959 1.698979 17 1 0 2.550333 -0.591911 0.347262 18 8 0 1.991460 0.086628 -0.044107 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5472877 2.6869049 2.6822007 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 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. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.9802963050 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 150 RedAO= T NBF= 150 NBsUse= 150 1.00D-06 NBFU= 150 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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=66092092. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.394408110 A.U. after 14 cycles Convg = 0.3333D-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 7 -0.000265342 -0.000669587 -0.000594321 2 6 0.001990537 0.003097498 0.001774078 3 1 -0.000507157 -0.000328424 -0.001386621 4 6 0.000419338 0.000846351 -0.000445831 5 1 0.000023864 0.000367421 -0.000270473 6 1 -0.000143446 -0.000048310 -0.000060151 7 1 0.000096966 -0.000029577 -0.000135473 8 6 0.000470527 -0.000462479 0.001020554 9 1 0.000165003 -0.000063788 0.000062744 10 1 0.000005742 -0.000077185 -0.000076163 11 1 0.000026277 0.000001339 0.000174182 12 6 -0.000300439 0.000078876 0.000368800 13 1 -0.000047723 0.000021390 0.000052005 14 1 -0.000059084 -0.000004900 -0.000006202 15 1 0.000042005 -0.000087215 -0.000289832 16 1 -0.000100731 -0.001137402 -0.001005298 17 1 0.000916209 0.003273289 -0.002731452 18 8 -0.002732545 -0.004777295 0.003549451 ------------------------------------------------------------------- Cartesian Forces: Max 0.004777295 RMS 0.001271668 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004217471 RMS 0.000836603 Search for a local minimum. Step number 44 out of a maximum of 95 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 26 28 27 29 30 31 32 33 34 35 36 37 38 40 39 42 43 44 DE= 3.08D-05 DEPred=-2.22D-04 R=-1.39D-01 Trust test=-1.39D-01 RLast= 2.20D-01 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 1 1 1 0 -1 0 1 1 1 0 0 -1 0 -1 1 ITU= 1 1 1 1 1 1 -1 1 0 1 1 1 1 1 1 1 1 0 -1 1 ITU= 1 0 1 0 Eigenvalues --- 0.00034 0.00147 0.00207 0.00329 0.00538 Eigenvalues --- 0.03786 0.04935 0.05234 0.05424 0.05739 Eigenvalues --- 0.05821 0.05863 0.05898 0.05954 0.06042 Eigenvalues --- 0.06283 0.08882 0.11805 0.14642 0.15126 Eigenvalues --- 0.15914 0.15945 0.16023 0.16047 0.16099 Eigenvalues --- 0.16153 0.16394 0.16890 0.17299 0.19723 Eigenvalues --- 0.22934 0.29858 0.32103 0.33110 0.34547 Eigenvalues --- 0.34759 0.34779 0.34791 0.34811 0.34845 Eigenvalues --- 0.34951 0.34985 0.35092 0.35538 0.36123 Eigenvalues --- 0.38364 0.50050 0.66057 En-DIIS/RFO-DIIS IScMMF= 0 using points: 44 43 42 RFO step: Lambda=-1.41628702D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.70546 0.84493 -0.55040 Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.051 Iteration 1 RMS(Cart)= 0.00901871 RMS(Int)= 0.00018401 Iteration 2 RMS(Cart)= 0.00018889 RMS(Int)= 0.00000093 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000093 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91659 -0.00041 -0.00035 -0.00097 -0.00132 2.91527 R2 2.85844 -0.00093 -0.00012 -0.00043 -0.00055 2.85789 R3 2.84946 -0.00141 0.00004 0.00106 0.00110 2.85056 R4 2.84467 -0.00030 -0.00010 0.00030 0.00020 2.84487 R5 2.06978 -0.00080 -0.00018 0.00005 -0.00014 2.06965 R6 2.06799 -0.00010 -0.00007 -0.00016 -0.00023 2.06776 R7 2.59909 0.00004 0.00053 -0.00034 0.00019 2.59929 R8 2.05742 0.00072 -0.00002 -0.00006 -0.00007 2.05735 R9 2.05932 0.00014 0.00003 0.00009 0.00012 2.05944 R10 2.06074 0.00001 0.00006 0.00008 0.00014 2.06088 R11 2.06170 0.00002 0.00004 -0.00010 -0.00005 2.06164 R12 2.05937 0.00009 0.00002 -0.00008 -0.00006 2.05931 R13 2.05695 0.00009 0.00005 0.00022 0.00028 2.05722 R14 2.06116 -0.00004 -0.00003 0.00011 0.00007 2.06123 R15 2.06123 -0.00004 -0.00004 -0.00006 -0.00010 2.06113 R16 2.05942 0.00020 -0.00002 -0.00010 -0.00011 2.05931 R17 1.81839 0.00373 0.00021 0.00061 0.00081 1.81920 A1 1.89683 -0.00025 0.00036 0.00073 0.00109 1.89792 A2 1.92097 -0.00031 -0.00031 -0.00087 -0.00118 1.91979 A3 1.89124 0.00036 0.00009 0.00043 0.00052 1.89176 A4 1.91531 -0.00006 -0.00020 -0.00006 -0.00025 1.91506 A5 1.91864 0.00020 -0.00003 -0.00014 -0.00017 1.91847 A6 1.92056 0.00007 0.00009 -0.00008 0.00000 1.92057 A7 1.84080 -0.00105 -0.00021 0.00157 0.00136 1.84216 A8 1.86382 -0.00094 -0.00053 0.00007 -0.00046 1.86336 A9 1.91710 -0.00422 -0.00035 0.00419 0.00383 1.92093 A10 1.92210 0.00083 0.00014 0.00059 0.00073 1.92283 A11 1.92433 0.00208 0.00041 -0.00488 -0.00447 1.91986 A12 1.98894 0.00283 0.00044 -0.00108 -0.00064 1.98830 A13 1.89532 -0.00018 0.00018 0.00046 0.00063 1.89596 A14 1.89602 0.00012 -0.00016 -0.00011 -0.00028 1.89574 A15 1.89742 -0.00017 0.00000 0.00019 0.00019 1.89761 A16 1.93351 0.00006 -0.00011 -0.00018 -0.00029 1.93322 A17 1.91971 0.00014 0.00018 -0.00036 -0.00018 1.91953 A18 1.92115 0.00003 -0.00009 0.00002 -0.00007 1.92108 A19 1.90222 -0.00025 -0.00021 -0.00008 -0.00030 1.90192 A20 1.89764 0.00003 0.00015 0.00068 0.00083 1.89847 A21 1.89519 -0.00017 -0.00020 0.00067 0.00047 1.89566 A22 1.91651 0.00010 0.00028 -0.00012 0.00016 1.91667 A23 1.92885 0.00017 0.00004 0.00030 0.00033 1.92919 A24 1.92290 0.00012 -0.00006 -0.00142 -0.00147 1.92143 A25 1.90729 -0.00015 -0.00018 0.00042 0.00024 1.90753 A26 1.90462 -0.00004 0.00003 -0.00050 -0.00047 1.90415 A27 1.89763 0.00030 0.00001 0.00004 0.00005 1.89767 A28 1.92208 0.00005 -0.00001 0.00000 -0.00002 1.92207 A29 1.91736 -0.00010 -0.00001 -0.00021 -0.00022 1.91714 A30 1.91460 -0.00006 0.00016 0.00026 0.00042 1.91502 A31 3.96258 -0.00066 0.00064 -0.04704 -0.04640 3.91618 A32 4.20368 0.00236 0.00098 0.01558 0.01656 4.22025 D1 1.02064 0.00028 0.00207 0.01110 0.01317 1.03382 D2 3.06545 0.00029 0.00189 0.01257 0.01445 3.07990 D3 -1.05282 0.00058 0.00188 0.01383 0.01571 -1.03711 D4 3.11855 -0.00014 0.00186 0.01096 0.01283 3.13137 D5 -1.11984 -0.00014 0.00169 0.01242 0.01411 -1.10573 D6 1.04508 0.00016 0.00167 0.01369 0.01536 1.06044 D7 -1.06377 -0.00003 0.00184 0.01060 0.01245 -1.05132 D8 0.98103 -0.00002 0.00167 0.01207 0.01373 0.99476 D9 -3.13724 0.00028 0.00165 0.01333 0.01498 -3.12225 D10 0.98707 -0.00041 0.00148 -0.00303 -0.00155 0.98553 D11 3.09131 -0.00037 0.00136 -0.00304 -0.00168 3.08963 D12 -1.10133 -0.00037 0.00116 -0.00297 -0.00181 -1.10314 D13 -1.11433 0.00017 0.00175 -0.00238 -0.00062 -1.11496 D14 0.98991 0.00020 0.00163 -0.00239 -0.00076 0.98915 D15 3.08045 0.00020 0.00143 -0.00232 -0.00089 3.07956 D16 3.05428 0.00000 0.00179 -0.00215 -0.00036 3.05392 D17 -1.12467 0.00003 0.00167 -0.00217 -0.00050 -1.12516 D18 0.96588 0.00003 0.00147 -0.00210 -0.00063 0.96525 D19 1.05896 0.00026 -0.00147 -0.00604 -0.00751 1.05145 D20 -3.13553 0.00025 -0.00117 -0.00583 -0.00700 3.14065 D21 -1.04323 0.00031 -0.00127 -0.00675 -0.00802 -1.05125 D22 -3.13753 -0.00028 -0.00133 -0.00572 -0.00705 3.13860 D23 -1.04883 -0.00029 -0.00104 -0.00551 -0.00655 -1.05538 D24 1.04347 -0.00024 -0.00113 -0.00643 -0.00757 1.03590 D25 -1.02412 -0.00003 -0.00144 -0.00598 -0.00742 -1.03154 D26 1.06458 -0.00004 -0.00115 -0.00577 -0.00691 1.05767 D27 -3.12630 0.00002 -0.00124 -0.00669 -0.00793 -3.13424 D28 -1.10736 0.00009 -0.00137 -0.00050 -0.00187 -1.10923 D29 0.99533 0.00004 -0.00148 -0.00055 -0.00203 0.99330 D30 3.08312 0.00012 -0.00126 -0.00051 -0.00177 3.08135 D31 3.10518 0.00007 -0.00185 -0.00155 -0.00340 3.10177 D32 -1.07532 0.00002 -0.00195 -0.00161 -0.00356 -1.07889 D33 1.01247 0.00010 -0.00173 -0.00157 -0.00330 1.00916 D34 0.99376 -0.00003 -0.00164 -0.00134 -0.00298 0.99077 D35 3.09644 -0.00007 -0.00174 -0.00140 -0.00314 3.09330 D36 -1.09895 0.00001 -0.00153 -0.00136 -0.00288 -1.10184 Item Value Threshold Converged? Maximum Force 0.004217 0.000450 NO RMS Force 0.000837 0.000300 NO Maximum Displacement 0.051385 0.001800 NO RMS Displacement 0.009034 0.001200 NO Predicted change in Energy=-6.330895D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.016555 -0.045215 -0.008597 2 6 0 0.854953 0.797895 0.945100 3 1 0 1.436391 0.075241 1.527499 4 6 0 -0.894764 -0.959432 0.816082 5 1 0 -1.479040 -0.351922 1.505160 6 1 0 -1.546917 -1.515652 0.143031 7 1 0 -0.258074 -1.647288 1.373595 8 6 0 -0.876758 0.858796 -0.856090 9 1 0 -0.231663 1.514313 -1.442927 10 1 0 -1.482221 0.243966 -1.521626 11 1 0 -1.518961 1.443145 -0.199403 12 6 0 0.893626 -0.862545 -0.886031 13 1 0 1.493236 -0.194004 -1.505121 14 1 0 1.541911 -1.473556 -0.256724 15 1 0 0.283705 -1.505911 -1.519758 16 1 0 1.519856 1.398493 0.317022 17 1 0 0.120166 2.487831 1.616484 18 8 0 0.055397 1.541612 1.781490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.542693 0.000000 3 H 2.117818 1.095211 0.000000 4 C 1.512329 2.483214 2.647819 0.000000 5 H 2.127062 2.661441 2.946643 1.088704 0.000000 6 H 2.127718 3.429985 3.653467 1.089808 1.792839 7 H 2.129653 2.720543 2.421158 1.090568 1.784948 8 C 1.508453 2.499364 3.412640 2.470311 2.721045 9 H 2.129719 2.719681 3.698211 3.415002 3.705401 10 H 2.126278 3.442958 4.224207 2.694096 3.084887 11 H 2.123405 2.713246 3.686117 2.682016 2.475761 12 C 1.505439 2.472165 2.645594 2.470812 3.407062 13 H 2.131007 2.719348 3.045080 3.417075 4.233338 14 H 2.128506 2.660034 2.365029 2.711572 3.672662 15 H 2.123063 3.421896 3.621396 2.672747 3.686338 16 H 2.133279 1.094210 1.795332 3.411636 3.670014 17 H 3.012624 1.961263 2.749719 3.681623 3.260989 18 O 2.393243 1.375483 2.030246 2.844300 2.452820 6 7 8 9 10 6 H 0.000000 7 H 1.786821 0.000000 8 C 2.661834 3.410971 0.000000 9 H 3.664129 4.234290 1.090975 0.000000 10 H 2.423123 3.668471 1.089742 1.784340 0.000000 11 H 2.978679 3.689842 1.088636 1.791244 1.785400 12 C 2.727960 2.654833 2.469447 2.688096 2.696849 13 H 3.702119 3.669622 2.673293 2.428475 3.007562 14 H 3.114873 2.434763 3.413072 3.671512 3.700707 15 H 2.473083 2.947033 2.716425 3.064842 2.486074 16 H 4.234101 3.681598 2.722356 2.485690 3.704865 17 H 4.580186 4.159479 3.124298 3.229786 4.177356 18 O 3.820841 3.230128 2.879580 3.237285 3.867652 11 12 13 14 15 11 H 0.000000 12 C 3.407087 0.000000 13 H 3.668581 1.090758 0.000000 14 H 4.228400 1.090703 1.788328 0.000000 15 H 3.699983 1.089740 1.784455 1.783083 0.000000 16 H 3.082709 2.636626 2.420116 2.928879 3.652040 17 H 2.659991 4.252745 4.338430 4.606827 5.080623 18 O 2.532240 3.687583 3.985167 3.931320 4.498640 16 17 18 16 H 0.000000 17 H 2.198725 0.000000 18 O 2.076003 0.962680 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 7 0 -0.396857 -0.009688 -0.003376 2 6 0 0.898017 0.388878 0.734421 3 1 0 0.828952 1.471543 0.884600 4 6 0 -0.465147 0.749354 -1.309642 5 1 0 0.436190 0.537699 -1.882416 6 1 0 -1.352997 0.427101 -1.853294 7 1 0 -0.526351 1.816200 -1.091854 8 6 0 -0.399434 -1.493312 -0.275925 9 1 0 -0.346835 -2.028409 0.673355 10 1 0 -1.321403 -1.752814 -0.795704 11 1 0 0.460961 -1.733811 -0.898024 12 6 0 -1.570490 0.357334 0.865087 13 1 0 -1.533214 -0.225336 1.786423 14 1 0 -1.526381 1.423054 1.092967 15 1 0 -2.489611 0.134789 0.323585 16 1 0 0.883343 -0.127523 1.698999 17 1 0 2.535782 -0.612263 0.331936 18 8 0 1.993986 0.090508 -0.041324 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5470112 2.6856281 2.6804143 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 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. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.9511052344 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 150 RedAO= T NBF= 150 NBsUse= 150 1.00D-06 NBFU= 150 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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=66092092. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 6 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.394461927 A.U. after 10 cycles Convg = 0.6051D-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 7 -0.000837546 -0.000631879 -0.001055177 2 6 0.002114864 0.003834783 0.002445352 3 1 -0.000613147 -0.000294120 -0.001456972 4 6 0.000339943 0.000624041 -0.000417896 5 1 0.000102768 0.000378413 -0.000249078 6 1 -0.000088793 -0.000058345 -0.000055637 7 1 0.000084879 0.000004704 -0.000130570 8 6 0.000544305 -0.000653282 0.001206780 9 1 0.000145613 -0.000083400 0.000005168 10 1 0.000018160 -0.000126070 -0.000073891 11 1 0.000101689 -0.000007674 0.000204719 12 6 -0.000261441 0.000254784 0.000335804 13 1 -0.000032547 0.000045456 0.000097805 14 1 -0.000060073 -0.000053693 -0.000023523 15 1 0.000016734 -0.000104289 -0.000298905 16 1 0.000058488 -0.001204015 -0.001067804 17 1 0.001079525 0.002802434 -0.002917965 18 8 -0.002713419 -0.004727849 0.003451790 ------------------------------------------------------------------- Cartesian Forces: Max 0.004727849 RMS 0.001328436 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004320235 RMS 0.000851201 Search for a local minimum. Step number 45 out of a maximum of 95 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 26 28 29 30 31 32 33 34 35 36 37 38 40 39 42 43 44 45 DE= -5.38D-05 DEPred=-6.33D-05 R= 8.50D-01 SS= 1.41D+00 RLast= 6.96D-02 DXNew= 8.4090D-02 2.0877D-01 Trust test= 8.50D-01 RLast= 6.96D-02 DXMaxT set to 8.41D-02 ITU= 1 -1 -1 0 -1 -1 1 1 1 0 -1 0 1 1 1 0 0 -1 0 -1 ITU= 1 1 1 1 1 1 1 -1 1 0 1 1 1 1 1 1 1 1 0 -1 ITU= 1 1 0 1 0 Eigenvalues --- 0.00077 0.00164 0.00245 0.00348 0.00519 Eigenvalues --- 0.03789 0.05066 0.05363 0.05682 0.05797 Eigenvalues --- 0.05829 0.05869 0.05933 0.06021 0.06206 Eigenvalues --- 0.06330 0.08910 0.13236 0.14644 0.15228 Eigenvalues --- 0.15873 0.15973 0.16006 0.16052 0.16101 Eigenvalues --- 0.16202 0.16397 0.17034 0.17768 0.19698 Eigenvalues --- 0.23920 0.29980 0.31878 0.33088 0.34535 Eigenvalues --- 0.34747 0.34782 0.34792 0.34811 0.34851 Eigenvalues --- 0.34919 0.35014 0.35120 0.35599 0.36159 Eigenvalues --- 0.38815 0.52251 0.63875 En-DIIS/RFO-DIIS IScMMF= 0 using points: 45 44 43 42 RFO step: Lambda=-1.40394692D-04. EnCoef did 2 forward-backward iterations Matrix for removal 3 Erem= -289.394408109963 Crem= 0.000D+00 DidBck=T Rises=F En-DIIS coefs: 0.39528 0.00000 0.28768 0.31704 RFO step: Lambda=-6.53699739D-04 EMin= 7.71342664D-04 Iteration 1 RMS(Cart)= 0.03058321 RMS(Int)= 0.02566959 Iteration 2 RMS(Cart)= 0.04130323 RMS(Int)= 0.00491288 Iteration 3 RMS(Cart)= 0.00515683 RMS(Int)= 0.00007811 Iteration 4 RMS(Cart)= 0.00007155 RMS(Int)= 0.00005750 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005750 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91527 0.00013 0.01559 0.02247 0.03807 2.95333 R2 2.85789 -0.00082 -0.00190 -0.00401 -0.00591 2.85198 R3 2.85056 -0.00174 -0.00543 -0.00325 -0.00868 2.84189 R4 2.84487 -0.00035 -0.00210 -0.00088 -0.00297 2.84189 R5 2.06965 -0.00091 -0.00237 -0.00445 -0.00682 2.06283 R6 2.06776 -0.00001 -0.00016 0.00073 0.00057 2.06833 R7 2.59929 -0.00048 -0.00288 -0.01148 -0.01436 2.58493 R8 2.05735 0.00072 0.00007 -0.00014 -0.00007 2.05728 R9 2.05944 0.00012 0.00018 0.00046 0.00064 2.06007 R10 2.06088 -0.00002 0.00005 0.00059 0.00064 2.06151 R11 2.06164 0.00003 0.00048 0.00105 0.00153 2.06318 R12 2.05931 0.00011 0.00052 0.00027 0.00079 2.06011 R13 2.05722 0.00006 0.00037 0.00176 0.00213 2.05936 R14 2.06123 -0.00005 -0.00027 -0.00009 -0.00036 2.06087 R15 2.06113 -0.00002 0.00015 0.00006 0.00021 2.06134 R16 2.05931 0.00023 0.00037 -0.00006 0.00030 2.05961 R17 1.81920 0.00333 0.00451 0.00661 0.01112 1.83032 A1 1.89792 -0.00026 -0.00153 0.00327 0.00173 1.89965 A2 1.91979 -0.00022 -0.00041 -0.00229 -0.00270 1.91708 A3 1.89176 0.00029 -0.00154 -0.00053 -0.00207 1.88968 A4 1.91506 -0.00010 -0.00059 -0.00312 -0.00371 1.91134 A5 1.91847 0.00026 0.00211 0.00237 0.00449 1.92296 A6 1.92057 0.00004 0.00192 0.00038 0.00229 1.92286 A7 1.84216 -0.00111 -0.00832 -0.01002 -0.01832 1.82384 A8 1.86336 -0.00092 -0.00670 -0.01565 -0.02248 1.84088 A9 1.92093 -0.00432 0.00203 0.03761 0.03974 1.96067 A10 1.92283 0.00081 0.00304 0.00486 0.00764 1.93047 A11 1.91986 0.00218 0.00155 -0.02803 -0.02622 1.89364 A12 1.98830 0.00289 0.00685 0.01070 0.01751 2.00581 A13 1.89596 -0.00026 -0.00091 -0.00123 -0.00214 1.89382 A14 1.89574 0.00011 0.00072 0.00193 0.00265 1.89839 A15 1.89761 -0.00016 0.00049 0.00147 0.00196 1.89957 A16 1.93322 0.00011 -0.00073 -0.00216 -0.00289 1.93033 A17 1.91953 0.00016 0.00147 0.00163 0.00310 1.92263 A18 1.92108 0.00003 -0.00102 -0.00157 -0.00259 1.91849 A19 1.90192 -0.00018 0.00117 0.00031 0.00147 1.90339 A20 1.89847 -0.00004 0.00051 0.00497 0.00548 1.90394 A21 1.89566 -0.00025 -0.00079 0.00155 0.00076 1.89642 A22 1.91667 0.00009 0.00025 -0.00032 -0.00008 1.91659 A23 1.92919 0.00018 -0.00011 0.00339 0.00328 1.93247 A24 1.92143 0.00019 -0.00103 -0.00973 -0.01076 1.91067 A25 1.90753 -0.00020 -0.00086 -0.00129 -0.00215 1.90537 A26 1.90415 0.00002 0.00144 -0.00018 0.00126 1.90540 A27 1.89767 0.00029 0.00177 0.00298 0.00475 1.90242 A28 1.92207 0.00005 -0.00097 -0.00151 -0.00248 1.91959 A29 1.91714 -0.00007 -0.00017 -0.00061 -0.00078 1.91636 A30 1.91502 -0.00008 -0.00118 0.00067 -0.00052 1.91451 A31 3.91618 -0.00026 -0.03011 -0.36887 -0.39898 3.51721 A32 4.22025 0.00288 0.06985 0.22667 0.29652 4.51677 D1 1.03382 0.00024 -0.01924 0.00261 -0.01678 1.01704 D2 3.07990 0.00021 -0.02273 -0.00397 -0.02663 3.05327 D3 -1.03711 0.00052 -0.01739 0.02204 0.00474 -1.03237 D4 3.13137 -0.00018 -0.02116 -0.00057 -0.02189 3.10949 D5 -1.10573 -0.00021 -0.02465 -0.00715 -0.03174 -1.13747 D6 1.06044 0.00010 -0.01931 0.01886 -0.00037 1.06008 D7 -1.05132 -0.00009 -0.02002 -0.00180 -0.02197 -1.07330 D8 0.99476 -0.00012 -0.02351 -0.00839 -0.03182 0.96294 D9 -3.12225 0.00019 -0.01817 0.01763 -0.00045 -3.12271 D10 0.98553 -0.00036 0.01014 -0.00102 0.00912 0.99465 D11 3.08963 -0.00031 0.00914 -0.00322 0.00592 3.09555 D12 -1.10314 -0.00031 0.00862 -0.00313 0.00548 -1.09766 D13 -1.11496 0.00013 0.01195 0.00165 0.01359 -1.10136 D14 0.98915 0.00018 0.01095 -0.00055 0.01039 0.99954 D15 3.07956 0.00019 0.01042 -0.00046 0.00996 3.08952 D16 3.05392 -0.00001 0.00859 0.00167 0.01027 3.06419 D17 -1.12516 0.00004 0.00759 -0.00053 0.00707 -1.11810 D18 0.96525 0.00005 0.00707 -0.00044 0.00663 0.97188 D19 1.05145 0.00026 0.00134 -0.01281 -0.01148 1.03997 D20 3.14065 0.00024 0.00263 -0.01009 -0.00746 3.13320 D21 -1.05125 0.00030 0.00123 -0.01803 -0.01680 -1.06805 D22 3.13860 -0.00025 -0.00117 -0.01214 -0.01331 3.12529 D23 -1.05538 -0.00027 0.00013 -0.00943 -0.00929 -1.06467 D24 1.03590 -0.00022 -0.00127 -0.01736 -0.01863 1.01727 D25 -1.03154 0.00002 0.00230 -0.01097 -0.00867 -1.04020 D26 1.05767 0.00000 0.00360 -0.00825 -0.00464 1.05302 D27 -3.13424 0.00006 0.00220 -0.01619 -0.01399 3.13496 D28 -1.10923 0.00009 -0.00956 0.01394 0.00438 -1.10484 D29 0.99330 0.00004 -0.01039 0.01121 0.00082 0.99412 D30 3.08135 0.00012 -0.00991 0.01367 0.00376 3.08511 D31 3.10177 0.00008 -0.00801 0.00893 0.00093 3.10270 D32 -1.07889 0.00003 -0.00883 0.00620 -0.00264 -1.08152 D33 1.00916 0.00011 -0.00836 0.00866 0.00030 1.00947 D34 0.99077 0.00002 -0.00987 0.01105 0.00117 0.99195 D35 3.09330 -0.00003 -0.01070 0.00831 -0.00239 3.09091 D36 -1.10184 0.00005 -0.01022 0.01078 0.00055 -1.10128 Item Value Threshold Converged? Maximum Force 0.004320 0.000450 NO RMS Force 0.000851 0.000300 NO Maximum Displacement 0.467350 0.001800 NO RMS Displacement 0.066521 0.001200 NO Predicted change in Energy=-2.413256D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.014033 -0.042572 0.002229 2 6 0 0.875085 0.799481 0.973246 3 1 0 1.429488 0.056562 1.549706 4 6 0 -0.895441 -0.956841 0.817658 5 1 0 -1.481848 -0.349179 1.504729 6 1 0 -1.548125 -1.509537 0.141681 7 1 0 -0.263894 -1.650509 1.374477 8 6 0 -0.871287 0.872586 -0.827952 9 1 0 -0.226847 1.541416 -1.401850 10 1 0 -1.479473 0.273603 -1.506024 11 1 0 -1.521198 1.440352 -0.162486 12 6 0 0.891909 -0.851035 -0.885053 13 1 0 1.492574 -0.175066 -1.494642 14 1 0 1.541342 -1.470296 -0.264868 15 1 0 0.283641 -1.486467 -1.528572 16 1 0 1.551256 1.370305 0.329113 17 1 0 0.000801 2.390096 1.369173 18 8 0 0.130340 1.552867 1.838619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.562837 0.000000 3 H 2.118553 1.091603 0.000000 4 C 1.509202 2.498727 2.639730 0.000000 5 H 2.122733 2.675263 2.939818 1.088666 0.000000 6 H 2.127175 3.448915 3.647106 1.090144 1.791292 7 H 2.128605 2.731431 2.410880 1.090906 1.787131 8 C 1.503862 2.509876 3.407744 2.460776 2.703127 9 H 2.127381 2.721361 3.695933 3.408008 3.687490 10 H 2.126572 3.459374 4.224529 2.693433 3.074491 11 H 2.120787 2.728145 3.681443 2.664354 2.446135 12 C 1.503866 2.485510 2.653445 2.470838 3.405531 13 H 2.127920 2.724243 3.053798 3.414750 4.227734 14 H 2.128127 2.669964 2.374128 2.715402 3.678051 15 H 2.125275 3.440124 3.629008 2.678718 3.689348 16 H 2.133824 1.094511 1.797386 3.411834 3.679459 17 H 2.790454 1.857738 2.742102 3.508476 3.117732 18 O 2.436924 1.367885 2.002545 2.897106 2.515633 6 7 8 9 10 6 H 0.000000 7 H 1.785752 0.000000 8 C 2.659475 3.403767 0.000000 9 H 3.665594 4.230574 1.091786 0.000000 10 H 2.428834 3.671121 1.090161 1.785294 0.000000 11 H 2.965651 3.673757 1.089764 1.794876 1.779926 12 C 2.727925 2.660924 2.466372 2.691193 2.697011 13 H 3.701921 3.673413 2.670186 2.431323 3.005744 14 H 3.116348 2.445160 3.409830 3.672824 3.702293 15 H 2.479041 2.958783 2.718430 3.073229 2.491370 16 H 4.234948 3.675986 2.730428 2.487401 3.708881 17 H 4.371847 4.049270 2.809045 2.907000 3.864907 18 O 3.882675 3.260747 2.928590 3.260116 3.926149 11 12 13 14 15 11 H 0.000000 12 C 3.405237 0.000000 13 H 3.669746 1.090565 0.000000 14 H 4.226287 1.090815 1.786713 0.000000 15 H 3.699987 1.089900 1.783941 1.782981 0.000000 16 H 3.112322 2.615968 2.391170 2.902055 3.635793 17 H 2.358913 4.047288 4.123939 4.466092 4.848161 18 O 2.597048 3.711754 3.994003 3.943995 4.538615 16 17 18 16 H 0.000000 17 H 2.127348 0.000000 18 O 2.081091 0.968562 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 7 0 -0.401876 -0.009051 -0.001513 2 6 0 0.925539 0.651389 0.492702 3 1 0 0.859736 1.686042 0.151000 4 6 0 -0.485509 0.128559 -1.502099 5 1 0 0.400179 -0.327758 -1.940875 6 1 0 -1.388253 -0.373447 -1.850606 7 1 0 -0.527722 1.188473 -1.756807 8 6 0 -0.416581 -1.466003 0.370876 9 1 0 -0.339040 -1.557361 1.456066 10 1 0 -1.350432 -1.912117 0.028303 11 1 0 0.422791 -1.959424 -0.118589 12 6 0 -1.554432 0.704356 0.649853 13 1 0 -1.500035 0.561268 1.729622 14 1 0 -1.498671 1.767320 0.411373 15 1 0 -2.488359 0.291061 0.269261 16 1 0 0.886414 0.603353 1.585458 17 1 0 2.262250 -0.637842 0.540412 18 8 0 2.032522 0.077998 -0.070253 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5386977 2.6645778 2.6543639 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 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. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.6168977189 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 150 RedAO= T NBF= 150 NBsUse= 150 1.00D-06 NBFU= 150 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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=66091793. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.392471568 A.U. after 13 cycles Convg = 0.9471D-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 7 -0.001029343 -0.000080863 0.001258706 2 6 0.006011923 -0.014496929 0.002356948 3 1 0.001736242 -0.000435432 -0.001227078 4 6 0.000373393 -0.000033072 -0.000231907 5 1 0.000197670 0.000021080 0.000479595 6 1 -0.000032294 0.000084132 -0.000093826 7 1 -0.000179768 0.000309757 0.000050882 8 6 0.000477606 0.000154522 0.000521498 9 1 -0.000360717 -0.000108279 -0.000065886 10 1 0.000245883 0.000028603 -0.000131754 11 1 -0.000209451 0.000086879 -0.000333418 12 6 0.000426874 0.000479103 0.000314825 13 1 0.000154524 -0.000037652 -0.000206729 14 1 -0.000221734 0.000022283 0.000073097 15 1 -0.000258841 0.000055753 -0.000140781 16 1 -0.000267855 0.000480212 -0.000056258 17 1 -0.006098314 0.006496744 0.011661003 18 8 -0.000965798 0.006973160 -0.014228917 ------------------------------------------------------------------- Cartesian Forces: Max 0.014496929 RMS 0.003674658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.022829550 RMS 0.003136612 Search for a local minimum. Step number 46 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 26 28 30 31 32 33 34 35 36 37 38 40 39 43 44 45 46 42 DE= 2.00D-03 DEPred=-2.41D-04 R=-8.29D+00 Trust test=-8.29D+00 RLast= 4.03D-01 DXMaxT set to 5.00D-02 ITU= -1 1 -1 -1 0 -1 -1 1 1 1 0 -1 0 1 1 1 0 0 -1 0 ITU= -1 1 1 1 1 1 1 1 -1 1 0 1 1 1 1 1 1 1 1 0 ITU= -1 1 1 0 1 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.92105. Iteration 1 RMS(Cart)= 0.03597068 RMS(Int)= 0.01212937 Iteration 2 RMS(Cart)= 0.01952198 RMS(Int)= 0.00110996 Iteration 3 RMS(Cart)= 0.00105342 RMS(Int)= 0.00000177 Iteration 4 RMS(Cart)= 0.00000168 RMS(Int)= 0.00000133 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000133 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95333 0.00001 -0.00255 0.00000 -0.00255 2.95078 R2 2.85198 -0.00225 0.00335 0.00000 0.00335 2.85533 R3 2.84189 0.00001 -0.00221 0.00000 -0.00221 2.83968 R4 2.84189 -0.00024 0.00016 0.00000 0.00016 2.84205 R5 2.06283 0.00052 0.00414 0.00000 0.00414 2.06697 R6 2.06833 0.00012 0.00001 0.00000 0.00001 2.06834 R7 2.58493 0.01312 0.00151 0.00000 0.00151 2.58644 R8 2.05728 -0.00326 0.00037 0.00000 0.00037 2.05765 R9 2.06007 0.00003 -0.00055 0.00000 -0.00055 2.05953 R10 2.06151 -0.00027 -0.00117 0.00000 -0.00117 2.06034 R11 2.06318 -0.00025 -0.00108 0.00000 -0.00108 2.06209 R12 2.06011 -0.00006 -0.00006 0.00000 -0.00006 2.06004 R13 2.05936 -0.00004 -0.00188 0.00000 -0.00188 2.05747 R14 2.06087 0.00017 0.00026 0.00000 0.00026 2.06113 R15 2.06134 -0.00010 0.00055 0.00000 0.00055 2.06189 R16 2.05961 0.00019 0.00055 0.00000 0.00055 2.06017 R17 1.83032 0.00079 -0.00437 0.00000 -0.00437 1.82595 A1 1.89965 0.00104 -0.00858 0.00000 -0.00858 1.89107 A2 1.91708 -0.00020 0.00524 0.00000 0.00524 1.92233 A3 1.88968 -0.00055 -0.00193 0.00000 -0.00192 1.88776 A4 1.91134 0.00020 0.00468 0.00000 0.00468 1.91602 A5 1.92296 -0.00074 0.00006 0.00000 0.00006 1.92303 A6 1.92286 0.00025 0.00032 0.00000 0.00032 1.92319 A7 1.82384 -0.00049 0.00446 0.00000 0.00446 1.82830 A8 1.84088 -0.00228 0.01479 0.00000 0.01480 1.85568 A9 1.96067 0.00742 -0.02788 0.00000 -0.02788 1.93279 A10 1.93047 -0.00050 -0.00302 0.00000 -0.00301 1.92746 A11 1.89364 -0.00001 0.02116 0.00000 0.02116 1.91480 A12 2.00581 -0.00384 -0.00912 0.00000 -0.00911 1.99670 A13 1.89382 -0.00127 -0.00174 0.00000 -0.00174 1.89208 A14 1.89839 0.00009 0.00082 0.00000 0.00082 1.89921 A15 1.89957 0.00027 -0.00091 0.00000 -0.00091 1.89866 A16 1.93033 0.00047 0.00259 0.00000 0.00259 1.93291 A17 1.92263 0.00030 -0.00239 0.00000 -0.00239 1.92024 A18 1.91849 0.00012 0.00157 0.00000 0.00157 1.92006 A19 1.90339 0.00031 0.00332 0.00000 0.00332 1.90671 A20 1.90394 -0.00025 -0.00575 0.00000 -0.00575 1.89819 A21 1.89642 0.00060 0.00037 0.00000 0.00037 1.89680 A22 1.91659 -0.00023 -0.00280 0.00000 -0.00280 1.91378 A23 1.93247 -0.00028 -0.00362 0.00000 -0.00362 1.92885 A24 1.91067 -0.00014 0.00843 0.00000 0.00843 1.91910 A25 1.90537 0.00038 0.00263 0.00000 0.00263 1.90801 A26 1.90540 -0.00024 0.00100 0.00000 0.00100 1.90640 A27 1.90242 -0.00030 -0.00125 0.00000 -0.00125 1.90118 A28 1.91959 0.00003 0.00067 0.00000 0.00067 1.92027 A29 1.91636 -0.00006 0.00049 0.00000 0.00049 1.91686 A30 1.91451 0.00018 -0.00355 0.00000 -0.00355 1.91096 A31 3.51721 0.00456 0.29618 0.00000 0.29618 3.81339 A32 4.51677 -0.02283 -0.15444 0.00000 -0.15444 4.36232 D1 1.01704 0.00079 -0.04238 0.00000 -0.04237 0.97466 D2 3.05327 -0.00096 -0.03730 0.00000 -0.03731 3.01596 D3 -1.03237 -0.00265 -0.05606 0.00000 -0.05606 -1.08843 D4 3.10949 0.00155 -0.03879 0.00000 -0.03879 3.07070 D5 -1.13747 -0.00020 -0.03372 0.00000 -0.03372 -1.17119 D6 1.06008 -0.00189 -0.05247 0.00000 -0.05248 1.00760 D7 -1.07330 0.00141 -0.03647 0.00000 -0.03646 -1.10976 D8 0.96294 -0.00035 -0.03139 0.00000 -0.03139 0.93154 D9 -3.12271 -0.00204 -0.05015 0.00000 -0.05015 3.11033 D10 0.99465 0.00031 -0.00817 0.00000 -0.00817 0.98648 D11 3.09555 0.00018 -0.00559 0.00000 -0.00559 3.08996 D12 -1.09766 0.00054 -0.00374 0.00000 -0.00374 -1.10140 D13 -1.10136 -0.00020 -0.01213 0.00000 -0.01213 -1.11349 D14 0.99954 -0.00033 -0.00955 0.00000 -0.00955 0.98999 D15 3.08952 0.00002 -0.00770 0.00000 -0.00770 3.08181 D16 3.06419 -0.00016 -0.01561 0.00000 -0.01561 3.04858 D17 -1.11810 -0.00029 -0.01303 0.00000 -0.01303 -1.13112 D18 0.97188 0.00006 -0.01118 0.00000 -0.01118 0.96070 D19 1.03997 -0.00054 0.02949 0.00000 0.02949 1.06946 D20 3.13320 -0.00079 0.02463 0.00000 0.02463 -3.12536 D21 -1.06805 -0.00075 0.03168 0.00000 0.03168 -1.03637 D22 3.12529 0.00073 0.02507 0.00000 0.02507 -3.13283 D23 -1.06467 0.00049 0.02021 0.00000 0.02021 -1.04446 D24 1.01727 0.00053 0.02726 0.00000 0.02726 1.04452 D25 -1.04020 0.00010 0.02839 0.00000 0.02839 -1.01181 D26 1.05302 -0.00015 0.02353 0.00000 0.02353 1.07655 D27 3.13496 -0.00011 0.03058 0.00000 0.03058 -3.11765 D28 -1.10484 0.00031 -0.00512 0.00000 -0.00512 -1.10997 D29 0.99412 0.00043 -0.00209 0.00000 -0.00209 0.99202 D30 3.08511 0.00033 -0.00655 0.00000 -0.00655 3.07856 D31 3.10270 -0.00019 0.00637 0.00000 0.00637 3.10908 D32 -1.08152 -0.00007 0.00941 0.00000 0.00941 -1.07212 D33 1.00947 -0.00017 0.00495 0.00000 0.00495 1.01442 D34 0.99195 -0.00012 0.00028 0.00000 0.00028 0.99223 D35 3.09091 0.00001 0.00331 0.00000 0.00331 3.09422 D36 -1.10128 -0.00010 -0.00115 0.00000 -0.00115 -1.10243 Item Value Threshold Converged? Maximum Force 0.022830 0.000450 NO RMS Force 0.003137 0.000300 NO Maximum Displacement 0.219872 0.001800 NO RMS Displacement 0.047858 0.001200 NO Predicted change in Energy=-5.599326D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.021392 -0.047151 -0.006913 2 6 0 0.858304 0.794829 0.970553 3 1 0 1.388115 0.054301 1.576608 4 6 0 -0.892308 -0.970751 0.812548 5 1 0 -1.474090 -0.367730 1.507901 6 1 0 -1.547323 -1.524642 0.140281 7 1 0 -0.252056 -1.661060 1.362340 8 6 0 -0.883669 0.859839 -0.838741 9 1 0 -0.246353 1.516478 -1.433213 10 1 0 -1.499014 0.249344 -1.499821 11 1 0 -1.518473 1.443564 -0.174132 12 6 0 0.894954 -0.847120 -0.891348 13 1 0 1.493083 -0.167686 -1.499828 14 1 0 1.546250 -1.463688 -0.269926 15 1 0 0.293446 -1.488437 -1.535880 16 1 0 1.563326 1.353042 0.346608 17 1 0 0.116236 2.496540 1.485524 18 8 0 0.075251 1.576093 1.776625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.561485 0.000000 3 H 2.122391 1.093794 0.000000 4 C 1.510976 2.491362 2.614355 0.000000 5 H 2.123149 2.660893 2.893968 1.088862 0.000000 6 H 2.129110 3.443304 3.629448 1.089854 1.792816 7 H 2.129029 2.723562 2.382968 1.090285 1.785290 8 C 1.502694 2.512417 3.412302 2.465337 2.713346 9 H 2.128350 2.742104 3.724040 3.412771 3.702395 10 H 2.121332 3.457926 4.223503 2.683985 3.070471 11 H 2.119303 2.716658 3.666524 2.682263 2.472244 12 C 1.503951 2.482744 2.673308 2.472419 3.405669 13 H 2.130014 2.726200 3.086221 3.417907 4.229724 14 H 2.129144 2.667012 2.395618 2.713172 3.672090 15 H 2.124657 3.437234 3.642241 2.681254 3.693882 16 H 2.144026 1.094516 1.797311 3.412807 3.679070 17 H 2.952401 1.926572 2.755087 3.673168 3.276230 18 O 2.413559 1.368685 2.019770 2.889988 2.500224 6 7 8 9 10 6 H 0.000000 7 H 1.785989 0.000000 8 C 2.661704 3.405675 0.000000 9 H 3.662897 4.232245 1.091212 0.000000 10 H 2.416463 3.660125 1.090129 1.783038 0.000000 11 H 2.984951 3.688259 1.088768 1.791337 1.784375 12 C 2.736423 2.656547 2.465761 2.680074 2.702509 13 H 3.711517 3.669834 2.672414 2.422083 3.021019 14 H 3.121246 2.436627 3.409814 3.667159 3.704153 15 H 2.489830 2.954157 2.717720 3.054741 2.496817 16 H 4.242614 3.662258 2.763346 2.543504 3.742375 17 H 4.554888 4.175698 3.013437 3.100163 4.070774 18 O 3.863279 3.279928 2.876228 3.226460 3.869583 11 12 13 14 15 11 H 0.000000 12 C 3.403860 0.000000 13 H 3.663751 1.090704 0.000000 14 H 4.225378 1.091104 1.787486 0.000000 15 H 3.705947 1.090193 1.784604 1.781227 0.000000 16 H 3.126795 2.611506 2.393089 2.883465 3.637355 17 H 2.556460 4.175642 4.231564 4.561792 5.004031 18 O 2.522493 3.696209 3.973181 3.948731 4.517925 16 17 18 16 H 0.000000 17 H 2.167669 0.000000 18 O 2.075830 0.966251 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 7 0 -0.402567 -0.012661 -0.002061 2 6 0 0.916797 0.582528 0.583825 3 1 0 0.844666 1.657726 0.396388 4 6 0 -0.505784 0.396354 -1.452958 5 1 0 0.389677 0.056125 -1.970660 6 1 0 -1.397349 -0.058801 -1.883920 7 1 0 -0.578196 1.482881 -1.507143 8 6 0 -0.385793 -1.511528 0.103795 9 1 0 -0.320132 -1.797179 1.154906 10 1 0 -1.307803 -1.903642 -0.325768 11 1 0 0.472269 -1.890537 -0.448925 12 6 0 -1.558042 0.549975 0.779083 13 1 0 -1.487740 0.219267 1.816062 14 1 0 -1.527320 1.639610 0.731551 15 1 0 -2.489515 0.192834 0.339390 16 1 0 0.894801 0.379761 1.659170 17 1 0 2.452442 -0.577432 0.494556 18 8 0 2.008638 0.073004 -0.065457 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5398678 2.6731311 2.6657059 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 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. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.6611181609 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 150 RedAO= T NBF= 150 NBsUse= 150 1.00D-06 NBFU= 150 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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=66092092. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.394481248 A.U. after 12 cycles Convg = 0.9242D-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 7 0.002542083 -0.000015272 0.002013308 2 6 0.001604448 -0.004167969 -0.001362111 3 1 0.000223977 -0.000092455 -0.001306732 4 6 0.000368901 0.001067054 -0.000543765 5 1 -0.000242895 0.000171119 -0.000000375 6 1 -0.000164538 0.000089054 -0.000111100 7 1 0.000138378 -0.000126463 -0.000053610 8 6 -0.000277817 0.000193128 0.000084619 9 1 0.000321997 -0.000047271 0.000155976 10 1 -0.000030349 0.000152313 -0.000111809 11 1 -0.000196607 -0.000062531 0.000091673 12 6 -0.000131982 -0.000636529 0.000270911 13 1 -0.000151584 0.000056590 -0.000022218 14 1 -0.000140749 0.000221480 0.000153381 15 1 -0.000117360 0.000149679 -0.000167901 16 1 -0.000475355 -0.000822668 -0.000744961 17 1 -0.002060295 0.001361656 0.001621480 18 8 -0.001210253 0.002509085 0.000033236 ------------------------------------------------------------------- Cartesian Forces: Max 0.004167969 RMS 0.001007322 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005568195 RMS 0.000870971 Search for a local minimum. Step number 47 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 26 28 30 31 32 33 34 35 36 37 38 40 41 39 43 44 45 46 42 47 ITU= 0 -1 1 -1 -1 0 -1 -1 1 1 1 0 -1 0 1 1 1 0 0 -1 ITU= 0 -1 1 1 1 1 1 1 1 -1 1 0 1 1 1 1 1 1 1 1 ITU= 0 -1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00161 0.00226 0.00333 0.00500 0.01453 Eigenvalues --- 0.03695 0.04975 0.05224 0.05675 0.05692 Eigenvalues --- 0.05827 0.05842 0.05920 0.06029 0.06175 Eigenvalues --- 0.06209 0.09311 0.12357 0.14670 0.15179 Eigenvalues --- 0.15965 0.15979 0.16039 0.16056 0.16101 Eigenvalues --- 0.16202 0.16382 0.16817 0.17528 0.19691 Eigenvalues --- 0.23118 0.30765 0.32496 0.33349 0.34691 Eigenvalues --- 0.34776 0.34782 0.34801 0.34810 0.34847 Eigenvalues --- 0.34897 0.35002 0.35157 0.35673 0.37454 Eigenvalues --- 0.41208 0.57696 0.60305 RFO step: Lambda=-4.70405440D-04 EMin= 1.61411876D-03 Quartic linear search produced a step of 0.01254. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.728 Iteration 1 RMS(Cart)= 0.02537353 RMS(Int)= 0.00056739 Iteration 2 RMS(Cart)= 0.00072452 RMS(Int)= 0.00000494 Iteration 3 RMS(Cart)= 0.00000139 RMS(Int)= 0.00000481 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000481 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95078 -0.00279 0.00000 -0.01064 -0.01063 2.94015 R2 2.85533 -0.00132 0.00000 -0.00323 -0.00324 2.85209 R3 2.83968 0.00012 0.00000 0.00255 0.00255 2.84223 R4 2.84205 -0.00036 0.00000 -0.00041 -0.00041 2.84165 R5 2.06697 -0.00055 0.00000 -0.00175 -0.00176 2.06521 R6 2.06834 -0.00030 0.00000 -0.00078 -0.00078 2.06755 R7 2.58644 0.00557 0.00000 0.00706 0.00705 2.59349 R8 2.05765 -0.00027 0.00000 -0.00001 -0.00001 2.05764 R9 2.05953 0.00012 0.00000 0.00046 0.00046 2.05998 R10 2.06034 0.00013 0.00000 0.00053 0.00053 2.06087 R11 2.06209 0.00007 0.00000 0.00009 0.00009 2.06218 R12 2.06004 0.00000 0.00000 -0.00008 -0.00008 2.05997 R13 2.05747 0.00014 0.00000 0.00034 0.00035 2.05782 R14 2.06113 -0.00003 0.00000 0.00023 0.00023 2.06136 R15 2.06189 -0.00012 0.00000 -0.00046 -0.00046 2.06143 R16 2.06017 0.00007 0.00000 -0.00014 -0.00014 2.06003 R17 1.82595 0.00072 0.00000 0.00288 0.00289 1.82884 A1 1.89107 0.00032 0.00001 0.00475 0.00474 1.89582 A2 1.92233 -0.00059 -0.00001 -0.00578 -0.00578 1.91655 A3 1.88776 0.00031 0.00000 0.00424 0.00423 1.89199 A4 1.91602 0.00005 -0.00001 -0.00330 -0.00330 1.91272 A5 1.92303 -0.00033 0.00000 -0.00026 -0.00028 1.92275 A6 1.92319 0.00026 0.00000 0.00050 0.00051 1.92369 A7 1.82830 -0.00061 0.00000 0.00170 0.00170 1.83000 A8 1.85568 -0.00167 -0.00002 -0.00610 -0.00612 1.84956 A9 1.93279 -0.00036 0.00003 -0.00419 -0.00417 1.92863 A10 1.92746 0.00042 0.00000 -0.00064 -0.00064 1.92681 A11 1.91480 0.00103 -0.00002 0.00251 0.00249 1.91729 A12 1.99670 0.00097 0.00001 0.00604 0.00604 2.00274 A13 1.89208 -0.00001 0.00000 0.00082 0.00083 1.89291 A14 1.89921 -0.00009 0.00000 -0.00173 -0.00173 1.89748 A15 1.89866 -0.00008 0.00000 0.00036 0.00036 1.89902 A16 1.93291 0.00000 0.00000 -0.00055 -0.00055 1.93236 A17 1.92024 0.00008 0.00000 0.00109 0.00109 1.92133 A18 1.92006 0.00009 0.00000 -0.00001 -0.00001 1.92005 A19 1.90671 -0.00056 0.00000 -0.00273 -0.00274 1.90398 A20 1.89819 0.00036 0.00001 0.00263 0.00264 1.90083 A21 1.89680 0.00001 0.00000 -0.00048 -0.00049 1.89631 A22 1.91378 0.00009 0.00000 0.00104 0.00105 1.91483 A23 1.92885 0.00022 0.00000 0.00087 0.00087 1.92973 A24 1.91910 -0.00012 -0.00001 -0.00133 -0.00134 1.91777 A25 1.90801 -0.00011 0.00000 -0.00014 -0.00015 1.90786 A26 1.90640 -0.00032 0.00000 -0.00151 -0.00151 1.90489 A27 1.90118 -0.00004 0.00000 -0.00008 -0.00008 1.90110 A28 1.92027 0.00021 0.00000 0.00046 0.00046 1.92072 A29 1.91686 0.00000 0.00000 -0.00116 -0.00116 1.91570 A30 1.91096 0.00026 0.00000 0.00242 0.00242 1.91338 A31 3.81339 -0.00155 -0.00032 -0.02045 -0.02077 3.79261 A32 4.36232 -0.00339 0.00017 -0.03765 -0.03748 4.32484 D1 0.97466 0.00054 0.00005 0.05084 0.05089 1.02555 D2 3.01596 -0.00002 0.00004 0.04818 0.04823 3.06419 D3 -1.08843 -0.00015 0.00006 0.04900 0.04907 -1.03936 D4 3.07070 0.00044 0.00004 0.04629 0.04633 3.11703 D5 -1.17119 -0.00012 0.00004 0.04364 0.04367 -1.12752 D6 1.00760 -0.00025 0.00006 0.04445 0.04451 1.05211 D7 -1.10976 0.00059 0.00004 0.04607 0.04610 -1.06365 D8 0.93154 0.00003 0.00003 0.04342 0.04344 0.97499 D9 3.11033 -0.00010 0.00005 0.04424 0.04429 -3.12857 D10 0.98648 -0.00032 0.00001 -0.01951 -0.01950 0.96697 D11 3.08996 -0.00038 0.00001 -0.02070 -0.02070 3.06926 D12 -1.10140 -0.00037 0.00000 -0.02151 -0.02151 -1.12291 D13 -1.11349 0.00018 0.00001 -0.01341 -0.01339 -1.12688 D14 0.98999 0.00013 0.00001 -0.01460 -0.01458 0.97541 D15 3.08181 0.00014 0.00001 -0.01541 -0.01540 3.06642 D16 3.04858 0.00005 0.00002 -0.01171 -0.01170 3.03689 D17 -1.13112 -0.00001 0.00001 -0.01290 -0.01289 -1.14401 D18 0.96070 0.00000 0.00001 -0.01371 -0.01370 0.94700 D19 1.06946 -0.00005 -0.00003 -0.01196 -0.01200 1.05746 D20 -3.12536 -0.00006 -0.00003 -0.01074 -0.01077 -3.13613 D21 -1.03637 0.00001 -0.00003 -0.01109 -0.01113 -1.04750 D22 -3.13283 0.00000 -0.00003 -0.01174 -0.01175 3.13860 D23 -1.04446 -0.00001 -0.00002 -0.01052 -0.01053 -1.05499 D24 1.04452 0.00006 -0.00003 -0.01086 -0.01089 1.03363 D25 -1.01181 -0.00022 -0.00003 -0.01389 -0.01392 -1.02574 D26 1.07655 -0.00023 -0.00003 -0.01267 -0.01270 1.06386 D27 -3.11765 -0.00015 -0.00003 -0.01302 -0.01305 -3.13070 D28 -1.10997 0.00023 0.00001 0.01905 0.01905 -1.09092 D29 0.99202 0.00022 0.00000 0.01860 0.01860 1.01062 D30 3.07856 0.00033 0.00001 0.02059 0.02059 3.09915 D31 3.10908 -0.00014 -0.00001 0.01094 0.01094 3.12002 D32 -1.07212 -0.00015 -0.00001 0.01049 0.01048 -1.06163 D33 1.01442 -0.00005 -0.00001 0.01249 0.01248 1.02690 D34 0.99223 -0.00015 0.00000 0.01492 0.01492 1.00714 D35 3.09422 -0.00016 0.00000 0.01446 0.01446 3.10868 D36 -1.10243 -0.00006 0.00000 0.01646 0.01646 -1.08597 Item Value Threshold Converged? Maximum Force 0.005568 0.000450 NO RMS Force 0.000871 0.000300 NO Maximum Displacement 0.097916 0.001800 NO RMS Displacement 0.025481 0.001200 NO Predicted change in Energy=-2.243143D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.014792 -0.047512 -0.006414 2 6 0 0.863231 0.800483 0.958301 3 1 0 1.429653 0.067812 1.538567 4 6 0 -0.892055 -0.959364 0.816269 5 1 0 -1.460694 -0.350381 1.517267 6 1 0 -1.559807 -1.500726 0.145936 7 1 0 -0.258160 -1.661605 1.358823 8 6 0 -0.874632 0.859493 -0.843174 9 1 0 -0.232621 1.516796 -1.431919 10 1 0 -1.486851 0.250861 -1.508792 11 1 0 -1.513844 1.441721 -0.181181 12 6 0 0.894986 -0.859018 -0.886745 13 1 0 1.506538 -0.187062 -1.490384 14 1 0 1.532994 -1.484993 -0.261381 15 1 0 0.288036 -1.489153 -1.537054 16 1 0 1.534597 1.383239 0.320552 17 1 0 0.064421 2.477196 1.525094 18 8 0 0.073287 1.547979 1.795421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.555858 0.000000 3 H 2.118180 1.092863 0.000000 4 C 1.509263 2.489632 2.639533 0.000000 5 H 2.122255 2.652840 2.920521 1.088856 0.000000 6 H 2.126526 3.438984 3.651931 1.090097 1.792670 7 H 2.128004 2.734925 2.423201 1.090564 1.786197 8 C 1.504045 2.503789 3.407224 2.462173 2.716422 9 H 2.127574 2.725279 3.699526 3.408896 3.700299 10 H 2.124412 3.451307 4.222073 2.687813 3.085322 11 H 2.120263 2.712948 3.675505 2.673338 2.469652 12 C 1.503735 2.481762 2.650852 2.470595 3.403999 13 H 2.129809 2.717563 3.040628 3.416189 4.228132 14 H 2.127675 2.675745 2.379431 2.705269 3.662390 15 H 2.124357 3.435125 3.631374 2.685409 3.699154 16 H 2.134141 1.094102 1.795807 3.409130 3.661875 17 H 2.953970 1.941833 2.769327 3.636925 3.212667 18 O 2.408311 1.372418 2.024005 2.859615 2.456469 6 7 8 9 10 6 H 0.000000 7 H 1.786410 0.000000 8 C 2.649234 3.403640 0.000000 9 H 3.654653 4.229791 1.091259 0.000000 10 H 2.410707 3.659294 1.090088 1.783702 0.000000 11 H 2.960931 3.684968 1.088952 1.792070 1.783656 12 C 2.739384 2.648862 2.467129 2.685741 2.700356 13 H 3.715606 3.661478 2.680323 2.435410 3.025309 14 H 3.119547 2.421670 3.410537 3.674003 3.699823 15 H 2.499423 2.951979 2.710979 3.052519 2.485694 16 H 4.233566 3.682806 2.726344 2.492399 3.709168 17 H 4.512655 4.154681 3.017859 3.123224 4.070316 18 O 3.831762 3.256057 2.886996 3.241955 3.877418 11 12 13 14 15 11 H 0.000000 12 C 3.404949 0.000000 13 H 3.672827 1.090826 0.000000 14 H 4.225555 1.090862 1.787673 0.000000 15 H 3.697998 1.090120 1.783919 1.782493 0.000000 16 H 3.090008 2.625715 2.397107 2.926671 3.640776 17 H 2.544504 4.199657 4.274468 4.587716 5.015843 18 O 2.537170 3.696327 3.982599 3.944629 4.513943 16 17 18 16 H 0.000000 17 H 2.192962 0.000000 18 O 2.082740 0.967780 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 7 0 -0.401222 -0.010483 -0.001147 2 6 0 0.907713 0.611099 0.565440 3 1 0 0.830952 1.678015 0.341502 4 6 0 -0.472723 0.281835 -1.480103 5 1 0 0.436739 -0.090057 -1.949341 6 1 0 -1.350660 -0.215292 -1.892901 7 1 0 -0.553293 1.360143 -1.621844 8 6 0 -0.395944 -1.498294 0.219174 9 1 0 -0.341040 -1.700292 1.290168 10 1 0 -1.315650 -1.918929 -0.187644 11 1 0 0.464773 -1.923409 -0.294887 12 6 0 -1.569939 0.615795 0.708144 13 1 0 -1.516440 0.377722 1.771328 14 1 0 -1.537897 1.696733 0.564877 15 1 0 -2.493477 0.217840 0.287346 16 1 0 0.876461 0.445126 1.646429 17 1 0 2.457328 -0.557515 0.504215 18 8 0 2.004514 0.080086 -0.065893 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5509768 2.6794538 2.6718584 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 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. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.8530128218 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 150 RedAO= T NBF= 150 NBsUse= 150 1.00D-06 NBFU= 150 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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=66092092. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.394694839 A.U. after 10 cycles Convg = 0.8427D-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 7 0.000492890 0.000221841 0.000533899 2 6 0.000036154 -0.001791374 -0.000639087 3 1 0.000253012 -0.000014035 -0.000222910 4 6 -0.000051917 -0.000038858 -0.000072977 5 1 -0.000018219 0.000020404 -0.000066157 6 1 0.000021815 -0.000029763 0.000066146 7 1 0.000007735 0.000078687 -0.000016286 8 6 0.000113167 0.000126246 0.000012626 9 1 -0.000007554 0.000027193 0.000021149 10 1 0.000092216 0.000011268 -0.000040341 11 1 -0.000058168 -0.000015133 -0.000012595 12 6 0.000105662 -0.000063949 0.000054390 13 1 -0.000091773 0.000017865 0.000025895 14 1 -0.000081025 0.000077742 0.000038362 15 1 -0.000109772 0.000021456 -0.000037772 16 1 -0.000099413 0.000034025 -0.000023067 17 1 -0.000641562 -0.000698085 0.000876857 18 8 0.000036753 0.002014473 -0.000498132 ------------------------------------------------------------------- Cartesian Forces: Max 0.002014473 RMS 0.000439350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001450994 RMS 0.000261327 Search for a local minimum. Step number 48 out of a maximum of 95 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 26 28 30 31 32 33 34 35 36 37 38 40 39 43 44 45 46 42 47 48 DE= -2.14D-04 DEPred=-2.24D-04 R= 9.52D-01 SS= 1.41D+00 RLast= 1.66D-01 DXNew= 8.4090D-02 4.9723D-01 Trust test= 9.52D-01 RLast= 1.66D-01 DXMaxT set to 8.41D-02 ITU= 1 0 -1 1 -1 -1 0 -1 -1 1 1 1 0 -1 0 1 1 1 0 0 ITU= -1 0 -1 1 1 1 1 1 1 1 -1 1 0 1 1 1 1 1 1 1 ITU= 1 0 -1 1 1 0 1 0 Eigenvalues --- 0.00162 0.00280 0.00336 0.00505 0.02368 Eigenvalues --- 0.03830 0.05018 0.05487 0.05692 0.05700 Eigenvalues --- 0.05840 0.05854 0.05919 0.06049 0.06235 Eigenvalues --- 0.06658 0.09956 0.12538 0.14716 0.15122 Eigenvalues --- 0.15942 0.15984 0.16051 0.16093 0.16123 Eigenvalues --- 0.16216 0.16420 0.16930 0.17561 0.19771 Eigenvalues --- 0.23412 0.30994 0.32632 0.33565 0.34676 Eigenvalues --- 0.34771 0.34795 0.34806 0.34811 0.34856 Eigenvalues --- 0.34898 0.35013 0.35153 0.35722 0.37741 Eigenvalues --- 0.42565 0.59217 0.64950 En-DIIS/RFO-DIIS IScMMF= 0 using points: 48 47 RFO step: Lambda=-1.23019224D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.30298 -0.30298 Iteration 1 RMS(Cart)= 0.01071163 RMS(Int)= 0.00010117 Iteration 2 RMS(Cart)= 0.00012556 RMS(Int)= 0.00000166 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000166 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.94015 -0.00078 -0.00322 -0.00341 -0.00663 2.93351 R2 2.85209 -0.00009 -0.00098 0.00112 0.00014 2.85224 R3 2.84223 0.00002 0.00077 0.00030 0.00107 2.84330 R4 2.84165 -0.00018 -0.00012 0.00016 0.00004 2.84169 R5 2.06521 0.00002 -0.00053 0.00069 0.00016 2.06537 R6 2.06755 -0.00003 -0.00024 0.00025 0.00001 2.06756 R7 2.59349 0.00145 0.00214 0.00009 0.00223 2.59572 R8 2.05764 -0.00017 0.00000 -0.00015 -0.00016 2.05748 R9 2.05998 -0.00004 0.00014 -0.00026 -0.00012 2.05986 R10 2.06087 -0.00006 0.00016 -0.00035 -0.00019 2.06068 R11 2.06218 0.00000 0.00003 -0.00019 -0.00016 2.06202 R12 2.05997 -0.00003 -0.00002 -0.00021 -0.00023 2.05974 R13 2.05782 0.00002 0.00011 -0.00012 -0.00001 2.05781 R14 2.06136 -0.00006 0.00007 -0.00016 -0.00009 2.06127 R15 2.06143 -0.00007 -0.00014 -0.00018 -0.00032 2.06111 R16 2.06003 0.00007 -0.00004 0.00018 0.00013 2.06016 R17 1.82884 -0.00091 0.00088 -0.00244 -0.00156 1.82728 A1 1.89582 0.00008 0.00144 0.00039 0.00183 1.89764 A2 1.91655 -0.00012 -0.00175 0.00024 -0.00151 1.91504 A3 1.89199 0.00004 0.00128 -0.00055 0.00073 1.89273 A4 1.91272 0.00011 -0.00100 0.00174 0.00074 1.91346 A5 1.92275 -0.00011 -0.00008 -0.00039 -0.00048 1.92227 A6 1.92369 0.00000 0.00015 -0.00144 -0.00129 1.92241 A7 1.83000 0.00001 0.00052 0.00212 0.00264 1.83264 A8 1.84956 -0.00023 -0.00185 0.00162 -0.00024 1.84932 A9 1.92863 0.00040 -0.00126 0.00135 0.00008 1.92871 A10 1.92681 -0.00005 -0.00019 -0.00117 -0.00137 1.92545 A11 1.91729 0.00010 0.00076 0.00016 0.00091 1.91821 A12 2.00274 -0.00021 0.00183 -0.00351 -0.00168 2.00105 A13 1.89291 -0.00006 0.00025 -0.00043 -0.00018 1.89273 A14 1.89748 0.00011 -0.00052 0.00123 0.00071 1.89819 A15 1.89902 -0.00008 0.00011 -0.00095 -0.00084 1.89819 A16 1.93236 0.00000 -0.00017 0.00072 0.00056 1.93292 A17 1.92133 0.00003 0.00033 -0.00079 -0.00046 1.92088 A18 1.92005 0.00000 0.00000 0.00019 0.00019 1.92024 A19 1.90398 0.00000 -0.00083 0.00067 -0.00016 1.90381 A20 1.90083 -0.00003 0.00080 -0.00148 -0.00068 1.90015 A21 1.89631 0.00006 -0.00015 0.00070 0.00055 1.89686 A22 1.91483 -0.00001 0.00032 -0.00053 -0.00022 1.91461 A23 1.92973 -0.00001 0.00026 0.00001 0.00027 1.93000 A24 1.91777 0.00001 -0.00040 0.00063 0.00023 1.91800 A25 1.90786 -0.00006 -0.00004 -0.00037 -0.00041 1.90745 A26 1.90489 -0.00010 -0.00046 -0.00051 -0.00097 1.90392 A27 1.90110 -0.00009 -0.00002 -0.00068 -0.00071 1.90039 A28 1.92072 0.00010 0.00014 0.00069 0.00083 1.92156 A29 1.91570 0.00005 -0.00035 0.00050 0.00014 1.91584 A30 1.91338 0.00010 0.00073 0.00035 0.00108 1.91446 A31 3.79261 -0.00052 -0.00629 -0.01078 -0.01707 3.77554 A32 4.32484 -0.00113 -0.01136 -0.00262 -0.01398 4.31086 D1 1.02555 0.00012 0.01542 0.00330 0.01873 1.04428 D2 3.06419 -0.00004 0.01461 0.00366 0.01828 3.08247 D3 -1.03936 -0.00020 0.01487 0.00123 0.01610 -1.02326 D4 3.11703 0.00023 0.01404 0.00580 0.01984 3.13687 D5 -1.12752 0.00008 0.01323 0.00616 0.01939 -1.10813 D6 1.05211 -0.00009 0.01349 0.00373 0.01722 1.06933 D7 -1.06365 0.00018 0.01397 0.00386 0.01782 -1.04583 D8 0.97499 0.00002 0.01316 0.00421 0.01737 0.99236 D9 -3.12857 -0.00014 0.01342 0.00178 0.01520 -3.11337 D10 0.96697 -0.00003 -0.00591 0.01474 0.00883 0.97581 D11 3.06926 0.00000 -0.00627 0.01609 0.00982 3.07908 D12 -1.12291 0.00001 -0.00652 0.01649 0.00997 -1.11294 D13 -1.12688 0.00001 -0.00406 0.01318 0.00912 -1.11776 D14 0.97541 0.00003 -0.00442 0.01452 0.01010 0.98551 D15 3.06642 0.00005 -0.00466 0.01492 0.01026 3.07668 D16 3.03689 0.00000 -0.00354 0.01409 0.01055 3.04743 D17 -1.14401 0.00003 -0.00391 0.01544 0.01153 -1.13248 D18 0.94700 0.00005 -0.00415 0.01584 0.01169 0.95868 D19 1.05746 -0.00006 -0.00364 -0.00993 -0.01356 1.04390 D20 -3.13613 -0.00010 -0.00326 -0.01106 -0.01433 3.13272 D21 -1.04750 -0.00008 -0.00337 -0.01075 -0.01413 -1.06163 D22 3.13860 0.00003 -0.00356 -0.00823 -0.01179 3.12681 D23 -1.05499 -0.00001 -0.00319 -0.00937 -0.01256 -1.06755 D24 1.03363 0.00001 -0.00330 -0.00906 -0.01236 1.02128 D25 -1.02574 -0.00003 -0.00422 -0.00851 -0.01273 -1.03847 D26 1.06386 -0.00007 -0.00385 -0.00965 -0.01350 1.05036 D27 -3.13070 -0.00005 -0.00396 -0.00934 -0.01329 3.13919 D28 -1.09092 0.00005 0.00577 -0.00122 0.00455 -1.08636 D29 1.01062 0.00006 0.00563 -0.00091 0.00473 1.01535 D30 3.09915 0.00007 0.00624 -0.00119 0.00505 3.10420 D31 3.12002 -0.00001 0.00331 -0.00114 0.00217 3.12219 D32 -1.06163 0.00000 0.00318 -0.00083 0.00235 -1.05929 D33 1.02690 0.00001 0.00378 -0.00112 0.00267 1.02957 D34 1.00714 -0.00008 0.00452 -0.00213 0.00239 1.00954 D35 3.10868 -0.00006 0.00438 -0.00181 0.00257 3.11125 D36 -1.08597 -0.00005 0.00499 -0.00210 0.00289 -1.08308 Item Value Threshold Converged? Maximum Force 0.001451 0.000450 NO RMS Force 0.000261 0.000300 YES Maximum Displacement 0.032528 0.001800 NO RMS Displacement 0.010739 0.001200 NO Predicted change in Energy=-2.382524D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.013503 -0.047189 -0.005914 2 6 0 0.865585 0.800224 0.952669 3 1 0 1.446866 0.070892 1.522515 4 6 0 -0.892788 -0.955497 0.818669 5 1 0 -1.466623 -0.342906 1.512118 6 1 0 -1.555117 -1.504496 0.149275 7 1 0 -0.259215 -1.650934 1.370092 8 6 0 -0.870784 0.861066 -0.844959 9 1 0 -0.226767 1.523457 -1.425593 10 1 0 -1.474836 0.252932 -1.518249 11 1 0 -1.517692 1.437562 -0.185442 12 6 0 0.892559 -0.863049 -0.886089 13 1 0 1.507134 -0.193700 -1.489467 14 1 0 1.526837 -1.491633 -0.259841 15 1 0 0.282040 -1.489728 -1.536516 16 1 0 1.524245 1.393456 0.311332 17 1 0 0.048608 2.467956 1.541791 18 8 0 0.077740 1.537351 1.802796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.552348 0.000000 3 H 2.117243 1.092949 0.000000 4 C 1.509339 2.488451 2.650067 0.000000 5 H 2.122128 2.656863 2.942746 1.088773 0.000000 6 H 2.127064 3.437582 3.657805 1.090031 1.792892 7 H 2.127384 2.729027 2.428710 1.090465 1.785761 8 C 1.504611 2.500029 3.405997 2.463340 2.713003 9 H 2.127886 2.715222 3.688135 3.409620 3.694686 10 H 2.124317 3.447105 4.220868 2.694488 3.088400 11 H 2.121156 2.716893 3.684225 2.669359 2.460566 12 C 1.503756 2.479563 2.642135 2.470265 3.404068 13 H 2.129491 2.713577 3.024183 3.415765 4.227884 14 H 2.126863 2.675826 2.371640 2.702815 3.663361 15 H 2.123914 3.432266 3.626297 2.685614 3.696917 16 H 2.130909 1.094108 1.795029 3.408375 3.660893 17 H 2.953845 1.948293 2.775142 3.623419 3.193392 18 O 2.406351 1.373598 2.025726 2.850390 2.450493 6 7 8 9 10 6 H 0.000000 7 H 1.786393 0.000000 8 C 2.655691 3.404498 0.000000 9 H 3.662407 4.230091 1.091172 0.000000 10 H 2.423970 3.666735 1.089966 1.783395 0.000000 11 H 2.961274 3.679981 1.088945 1.792161 1.783693 12 C 2.733962 2.652865 2.466504 2.690607 2.692508 13 H 3.712283 3.663413 2.680003 2.441131 3.015369 14 H 3.109017 2.423229 3.409713 3.677618 3.692849 15 H 2.493443 2.960965 2.708041 3.057855 2.474633 16 H 4.231650 3.683750 2.712308 2.469788 3.693596 17 H 4.504598 4.133944 3.020588 3.126224 4.073212 18 O 3.827948 3.235109 2.892692 3.242748 3.884529 11 12 13 14 15 11 H 0.000000 12 C 3.404854 0.000000 13 H 3.675741 1.090778 0.000000 14 H 4.225503 1.090694 1.788015 0.000000 15 H 3.692352 1.090191 1.784028 1.783094 0.000000 16 H 3.082550 2.631475 2.400466 2.941086 3.642852 17 H 2.549185 4.207427 4.289549 4.594495 5.019335 18 O 2.551167 3.695396 3.984809 3.940698 4.511757 16 17 18 16 H 0.000000 17 H 2.201382 0.000000 18 O 2.082679 0.966953 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 7 0 -0.400215 -0.009532 -0.003037 2 6 0 0.903971 0.515984 0.654775 3 1 0 0.827034 1.605080 0.604911 4 6 0 -0.461402 0.491429 -1.425499 5 1 0 0.445400 0.178245 -1.940330 6 1 0 -1.343976 0.070907 -1.907571 7 1 0 -0.526571 1.579854 -1.411459 8 6 0 -0.401677 -1.514128 0.003563 9 1 0 -0.342053 -1.866366 1.034596 10 1 0 -1.326263 -1.867765 -0.452625 11 1 0 0.453476 -1.866294 -0.571322 12 6 0 -1.572390 0.512960 0.780731 13 1 0 -1.525225 0.127022 1.799860 14 1 0 -1.537309 1.603043 0.790793 15 1 0 -2.493536 0.179481 0.302402 16 1 0 0.872387 0.180117 1.695577 17 1 0 2.459029 -0.630332 0.402587 18 8 0 2.003514 0.092033 -0.050947 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5532941 2.6809535 2.6750263 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 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. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.9267443615 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 150 RedAO= T NBF= 150 NBsUse= 150 1.00D-06 NBFU= 150 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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=66092092. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.394697492 A.U. after 11 cycles Convg = 0.6967D-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 7 -0.000148871 0.000127117 -0.000189283 2 6 0.000114397 -0.000031300 -0.000014359 3 1 -0.000087134 0.000019720 0.000054673 4 6 -0.000015253 0.000103133 0.000036054 5 1 -0.000043042 -0.000037639 -0.000082240 6 1 0.000029177 0.000009799 -0.000070956 7 1 0.000026209 -0.000015562 0.000072044 8 6 -0.000056248 -0.000153082 -0.000031259 9 1 0.000121010 -0.000028140 0.000010726 10 1 -0.000109526 -0.000037992 0.000025390 11 1 -0.000009210 0.000013342 0.000052292 12 6 -0.000009985 -0.000016766 0.000089437 13 1 -0.000021675 0.000044588 -0.000025115 14 1 0.000077836 -0.000005574 -0.000071641 15 1 0.000006812 0.000010192 0.000016207 16 1 0.000062602 -0.000001330 -0.000000096 17 1 0.000040065 -0.000216265 -0.000059579 18 8 0.000022837 0.000215758 0.000187705 ------------------------------------------------------------------- Cartesian Forces: Max 0.000216265 RMS 0.000081099 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000193711 RMS 0.000065134 Search for a local minimum. Step number 49 out of a maximum of 95 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 26 28 30 31 32 33 34 35 36 37 38 40 39 43 44 45 46 42 47 48 49 DE= -2.65D-06 DEPred=-2.38D-05 R= 1.11D-01 Trust test= 1.11D-01 RLast= 7.77D-02 DXMaxT set to 8.41D-02 ITU= 0 1 0 -1 1 -1 -1 0 -1 -1 1 1 1 0 -1 0 1 1 1 0 ITU= 0 -1 0 -1 1 1 1 1 1 1 1 -1 1 0 1 1 1 1 1 1 ITU= 1 1 0 -1 1 1 0 1 0 Eigenvalues --- 0.00160 0.00307 0.00363 0.00631 0.02233 Eigenvalues --- 0.03854 0.05016 0.05508 0.05682 0.05688 Eigenvalues --- 0.05842 0.05870 0.05921 0.06046 0.06239 Eigenvalues --- 0.06722 0.10304 0.12603 0.14672 0.15421 Eigenvalues --- 0.15975 0.15995 0.16050 0.16127 0.16207 Eigenvalues --- 0.16379 0.16430 0.16881 0.17763 0.19722 Eigenvalues --- 0.23994 0.31134 0.32631 0.33537 0.34691 Eigenvalues --- 0.34785 0.34801 0.34805 0.34817 0.34852 Eigenvalues --- 0.34909 0.35012 0.35137 0.35720 0.37771 Eigenvalues --- 0.42249 0.58785 0.66808 En-DIIS/RFO-DIIS IScMMF= 0 using points: 49 48 47 RFO step: Lambda=-1.09368046D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.84177 0.16494 -0.00670 Iteration 1 RMS(Cart)= 0.00398654 RMS(Int)= 0.00001250 Iteration 2 RMS(Cart)= 0.00001278 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93351 0.00017 0.00098 -0.00080 0.00018 2.93369 R2 2.85224 -0.00004 -0.00004 -0.00007 -0.00012 2.85212 R3 2.84330 -0.00013 -0.00015 -0.00014 -0.00029 2.84301 R4 2.84169 0.00001 -0.00001 0.00008 0.00007 2.84176 R5 2.06537 -0.00003 -0.00004 0.00001 -0.00003 2.06534 R6 2.06756 0.00004 -0.00001 0.00008 0.00008 2.06764 R7 2.59572 0.00001 -0.00031 0.00045 0.00014 2.59587 R8 2.05748 -0.00002 0.00002 -0.00006 -0.00004 2.05744 R9 2.05986 0.00002 0.00002 0.00002 0.00005 2.05991 R10 2.06068 0.00006 0.00003 0.00010 0.00013 2.06081 R11 2.06202 0.00005 0.00003 0.00009 0.00011 2.06213 R12 2.05974 0.00007 0.00004 0.00011 0.00015 2.05988 R13 2.05781 0.00004 0.00000 0.00011 0.00011 2.05792 R14 2.06127 0.00003 0.00002 0.00004 0.00006 2.06133 R15 2.06111 0.00001 0.00005 0.00000 0.00005 2.06116 R16 2.06016 -0.00002 -0.00002 -0.00001 -0.00003 2.06013 R17 1.82728 -0.00019 0.00027 -0.00045 -0.00018 1.82710 A1 1.89764 -0.00001 -0.00026 0.00008 -0.00017 1.89747 A2 1.91504 0.00013 0.00020 0.00091 0.00111 1.91615 A3 1.89273 -0.00009 -0.00009 -0.00036 -0.00045 1.89227 A4 1.91346 -0.00010 -0.00014 -0.00037 -0.00051 1.91295 A5 1.92227 0.00009 0.00007 0.00015 0.00023 1.92250 A6 1.92241 -0.00003 0.00021 -0.00040 -0.00019 1.92221 A7 1.83264 -0.00003 -0.00041 -0.00001 -0.00041 1.83223 A8 1.84932 0.00004 0.00000 0.00014 0.00014 1.84946 A9 1.92871 0.00009 -0.00004 0.00057 0.00053 1.92923 A10 1.92545 0.00000 0.00021 0.00004 0.00025 1.92570 A11 1.91821 -0.00007 -0.00013 -0.00056 -0.00069 1.91751 A12 2.00105 -0.00003 0.00031 -0.00013 0.00018 2.00123 A13 1.89273 0.00007 0.00003 0.00033 0.00037 1.89310 A14 1.89819 -0.00013 -0.00012 -0.00047 -0.00059 1.89760 A15 1.89819 0.00004 0.00013 0.00001 0.00014 1.89833 A16 1.93292 0.00001 -0.00009 -0.00001 -0.00010 1.93282 A17 1.92088 -0.00002 0.00008 -0.00004 0.00004 1.92092 A18 1.92024 0.00004 -0.00003 0.00017 0.00014 1.92038 A19 1.90381 -0.00016 0.00001 -0.00071 -0.00071 1.90311 A20 1.90015 0.00004 0.00013 0.00020 0.00032 1.90048 A21 1.89686 -0.00003 -0.00009 -0.00021 -0.00030 1.89656 A22 1.91461 0.00008 0.00004 0.00048 0.00052 1.91513 A23 1.93000 0.00008 -0.00004 0.00040 0.00037 1.93036 A24 1.91800 -0.00001 -0.00005 -0.00017 -0.00021 1.91778 A25 1.90745 -0.00009 0.00006 -0.00056 -0.00049 1.90695 A26 1.90392 0.00016 0.00014 0.00066 0.00080 1.90472 A27 1.90039 -0.00002 0.00011 -0.00022 -0.00011 1.90029 A28 1.92156 -0.00004 -0.00013 -0.00001 -0.00014 1.92142 A29 1.91584 0.00001 -0.00003 -0.00016 -0.00019 1.91566 A30 1.91446 -0.00003 -0.00016 0.00029 0.00013 1.91459 A31 3.77554 -0.00004 0.00256 -0.00709 -0.00453 3.77101 A32 4.31086 0.00016 0.00196 -0.00025 0.00171 4.31258 D1 1.04428 -0.00001 -0.00262 -0.00032 -0.00294 1.04134 D2 3.08247 0.00000 -0.00257 -0.00022 -0.00278 3.07969 D3 -1.02326 0.00004 -0.00222 0.00006 -0.00215 -1.02541 D4 3.13687 -0.00006 -0.00283 -0.00017 -0.00300 3.13386 D5 -1.10813 -0.00005 -0.00278 -0.00007 -0.00285 -1.11097 D6 1.06933 0.00000 -0.00243 0.00021 -0.00222 1.06711 D7 -1.04583 -0.00007 -0.00251 -0.00034 -0.00285 -1.04868 D8 0.99236 -0.00006 -0.00246 -0.00024 -0.00270 0.98967 D9 -3.11337 -0.00001 -0.00211 0.00004 -0.00207 -3.11543 D10 0.97581 0.00011 -0.00153 0.01049 0.00896 0.98477 D11 3.07908 0.00008 -0.00169 0.01041 0.00871 3.08779 D12 -1.11294 0.00007 -0.00172 0.01034 0.00862 -1.10432 D13 -1.11776 0.00001 -0.00153 0.00955 0.00802 -1.10974 D14 0.98551 -0.00002 -0.00170 0.00947 0.00777 0.99328 D15 3.07668 -0.00003 -0.00173 0.00940 0.00767 3.08435 D16 3.04743 0.00005 -0.00175 0.01019 0.00844 3.05587 D17 -1.13248 0.00002 -0.00191 0.01010 0.00819 -1.12429 D18 0.95868 0.00001 -0.00194 0.01004 0.00810 0.96678 D19 1.04390 -0.00001 0.00207 0.00338 0.00544 1.04934 D20 3.13272 0.00002 0.00220 0.00365 0.00584 3.13857 D21 -1.06163 0.00001 0.00216 0.00344 0.00560 -1.05603 D22 3.12681 0.00000 0.00179 0.00381 0.00560 3.13240 D23 -1.06755 0.00003 0.00192 0.00408 0.00600 -1.06155 D24 1.02128 0.00002 0.00188 0.00387 0.00575 1.02703 D25 -1.03847 0.00004 0.00192 0.00351 0.00543 -1.03304 D26 1.05036 0.00007 0.00205 0.00378 0.00583 1.05619 D27 3.13919 0.00005 0.00202 0.00357 0.00558 -3.13841 D28 -1.08636 -0.00007 -0.00059 -0.00353 -0.00412 -1.09048 D29 1.01535 -0.00007 -0.00062 -0.00348 -0.00410 1.01125 D30 3.10420 -0.00002 -0.00066 -0.00288 -0.00354 3.10067 D31 3.12219 -0.00006 -0.00027 -0.00350 -0.00377 3.11841 D32 -1.05929 -0.00005 -0.00030 -0.00345 -0.00375 -1.06304 D33 1.02957 -0.00001 -0.00034 -0.00285 -0.00319 1.02638 D34 1.00954 0.00002 -0.00028 -0.00288 -0.00316 1.00638 D35 3.11125 0.00002 -0.00031 -0.00283 -0.00314 3.10811 D36 -1.08308 0.00007 -0.00035 -0.00223 -0.00257 -1.08566 Item Value Threshold Converged? Maximum Force 0.000194 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.012789 0.001800 NO RMS Displacement 0.003987 0.001200 NO Predicted change in Energy=-3.340896D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.013646 -0.046886 -0.005874 2 6 0 0.865932 0.799118 0.953654 3 1 0 1.444535 0.068469 1.524507 4 6 0 -0.893064 -0.955666 0.817933 5 1 0 -1.473390 -0.343123 1.505969 6 1 0 -1.549372 -1.509963 0.146938 7 1 0 -0.259337 -1.646270 1.375357 8 6 0 -0.871294 0.861255 -0.844393 9 1 0 -0.226855 1.520085 -1.428713 10 1 0 -1.479700 0.253125 -1.513881 11 1 0 -1.514244 1.441227 -0.183956 12 6 0 0.892563 -0.861932 -0.886715 13 1 0 1.504217 -0.191588 -1.492007 14 1 0 1.529868 -1.488566 -0.261542 15 1 0 0.282100 -1.490400 -1.535437 16 1 0 1.526840 1.390769 0.313100 17 1 0 0.050132 2.468138 1.540998 18 8 0 0.079002 1.537974 1.803248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.552441 0.000000 3 H 2.116994 1.092933 0.000000 4 C 1.509276 2.488323 2.648106 0.000000 5 H 2.122329 2.661239 2.946869 1.088753 0.000000 6 H 2.126594 3.437490 3.654123 1.090055 1.792835 7 H 2.127485 2.724699 2.421932 1.090534 1.785827 8 C 1.504458 2.500957 3.406355 2.462722 2.708735 9 H 2.127281 2.718391 3.690832 3.408899 3.692933 10 H 2.124478 3.448017 4.221024 2.691221 3.078156 11 H 2.120846 2.715087 3.682075 2.671093 2.457929 12 C 1.503793 2.479265 2.642785 2.470440 3.404679 13 H 2.129186 2.714804 3.028291 3.415639 4.228116 14 H 2.127496 2.674137 2.370993 2.705522 3.668201 15 H 2.123855 3.431957 3.625546 2.684269 3.694340 16 H 2.131125 1.094148 1.795204 3.408306 3.664792 17 H 2.953341 1.948366 2.775435 3.624206 3.197738 18 O 2.406925 1.373673 2.025295 2.852017 2.456995 6 7 8 9 10 6 H 0.000000 7 H 1.786556 0.000000 8 C 2.658045 3.404330 0.000000 9 H 3.662365 4.229617 1.091232 0.000000 10 H 2.423149 3.666699 1.090044 1.783833 0.000000 11 H 2.969890 3.679522 1.089004 1.792487 1.783671 12 C 2.729730 2.656883 2.466243 2.687166 2.695239 13 H 3.707918 3.667151 2.677860 2.435250 3.016953 14 H 3.106289 2.430136 3.409831 3.674281 3.695854 15 H 2.486977 2.964822 2.708900 3.055069 2.478766 16 H 4.231423 3.680003 2.714999 2.475092 3.697483 17 H 4.508558 4.129353 3.020129 3.129649 4.071725 18 O 3.832087 3.230631 2.893270 3.246450 3.883779 11 12 13 14 15 11 H 0.000000 12 C 3.404575 0.000000 13 H 3.672627 1.090807 0.000000 14 H 4.225674 1.090719 1.787974 0.000000 15 H 3.694291 1.090173 1.783920 1.783182 0.000000 16 H 3.081851 2.629930 2.400579 2.936119 3.642473 17 H 2.545050 4.206286 4.288079 4.592850 5.018793 18 O 2.548877 3.695583 3.985138 3.940598 4.512108 16 17 18 16 H 0.000000 17 H 2.202072 0.000000 18 O 2.082893 0.966857 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 7 0 -0.400141 -0.009677 -0.002354 2 6 0 0.904439 0.559493 0.617477 3 1 0 0.828072 1.642429 0.491307 4 6 0 -0.462384 0.394198 -1.455256 5 1 0 0.439833 0.039436 -1.950767 6 1 0 -1.350115 -0.051130 -1.904519 7 1 0 -0.519013 1.481621 -1.514997 8 6 0 -0.402495 -1.510300 0.104968 9 1 0 -0.347852 -1.791989 1.157799 10 1 0 -1.324929 -1.893837 -0.331163 11 1 0 0.455345 -1.900104 -0.441011 12 6 0 -1.571507 0.564628 0.745623 13 1 0 -1.525024 0.244740 1.787435 14 1 0 -1.534895 1.653097 0.685944 15 1 0 -2.493110 0.202407 0.289641 16 1 0 0.872541 0.297224 1.679248 17 1 0 2.458140 -0.603402 0.444797 18 8 0 2.004211 0.087393 -0.056764 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5530372 2.6807696 2.6742092 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 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. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.9157833175 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 150 RedAO= T NBF= 150 NBsUse= 150 1.00D-06 NBFU= 150 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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=66092092. SCF Done: E(RB3LYP) = -289.394710248 A.U. after 9 cycles Convg = 0.7434D-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 7 -0.000190733 -0.000068920 -0.000052047 2 6 0.000078023 0.000138333 -0.000007669 3 1 -0.000053493 0.000064422 0.000004890 4 6 0.000033277 0.000020628 -0.000018323 5 1 0.000022161 -0.000011933 -0.000025254 6 1 0.000000294 0.000023953 -0.000000688 7 1 -0.000011338 -0.000030599 0.000012182 8 6 0.000041380 -0.000064267 0.000084611 9 1 -0.000038340 0.000016214 -0.000050705 10 1 -0.000017032 0.000025841 -0.000028797 11 1 0.000011386 -0.000002809 -0.000009922 12 6 0.000006718 0.000048651 -0.000012025 13 1 0.000018346 0.000005025 0.000001021 14 1 -0.000009071 -0.000050478 0.000007017 15 1 0.000011330 0.000004298 0.000009623 16 1 0.000033604 -0.000036602 0.000043478 17 1 0.000076118 -0.000111990 -0.000066658 18 8 -0.000012629 0.000030235 0.000109264 ------------------------------------------------------------------- Cartesian Forces: Max 0.000190733 RMS 0.000052069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000156820 RMS 0.000035553 Search for a local minimum. Step number 50 out of a maximum of 95 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 26 28 30 31 32 33 34 35 36 37 38 40 39 43 44 45 46 42 47 48 49 50 DE= -1.28D-05 DEPred=-3.34D-06 R= 3.82D+00 SS= 1.41D+00 RLast= 3.33D-02 DXNew= 1.4142D-01 1.0001D-01 Trust test= 3.82D+00 RLast= 3.33D-02 DXMaxT set to 1.00D-01 ITU= 1 0 1 0 -1 1 -1 -1 0 -1 -1 1 1 1 0 -1 0 1 1 1 ITU= 0 0 -1 0 -1 1 1 1 1 1 1 1 -1 1 0 1 1 1 1 1 ITU= 1 1 1 0 -1 1 1 0 1 0 Eigenvalues --- 0.00156 0.00343 0.00470 0.00524 0.02152 Eigenvalues --- 0.03904 0.05019 0.05532 0.05676 0.05731 Eigenvalues --- 0.05859 0.05869 0.05922 0.06059 0.06231 Eigenvalues --- 0.06778 0.10405 0.12938 0.14649 0.15137 Eigenvalues --- 0.15959 0.15999 0.16035 0.16129 0.16174 Eigenvalues --- 0.16374 0.16553 0.16961 0.17936 0.19962 Eigenvalues --- 0.23745 0.31108 0.32722 0.33518 0.34675 Eigenvalues --- 0.34764 0.34791 0.34800 0.34823 0.34851 Eigenvalues --- 0.34886 0.35022 0.35142 0.35746 0.37811 Eigenvalues --- 0.42744 0.58393 0.66357 En-DIIS/RFO-DIIS IScMMF= 0 using points: 50 49 48 47 RFO step: Lambda=-2.91183731D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.85652 0.03896 0.08905 0.01547 Iteration 1 RMS(Cart)= 0.00193074 RMS(Int)= 0.00000230 Iteration 2 RMS(Cart)= 0.00000276 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93369 0.00016 0.00083 0.00015 0.00098 2.93467 R2 2.85212 -0.00003 0.00005 -0.00020 -0.00015 2.85197 R3 2.84301 -0.00001 -0.00011 -0.00012 -0.00023 2.84279 R4 2.84176 0.00001 -0.00001 0.00001 0.00000 2.84176 R5 2.06534 -0.00007 0.00001 -0.00021 -0.00019 2.06515 R6 2.06764 -0.00002 0.00000 -0.00004 -0.00004 2.06761 R7 2.59587 -0.00007 -0.00036 0.00028 -0.00009 2.59578 R8 2.05744 -0.00001 0.00002 -0.00007 -0.00005 2.05740 R9 2.05991 -0.00001 0.00000 -0.00004 -0.00004 2.05987 R10 2.06081 0.00002 -0.00001 0.00005 0.00004 2.06085 R11 2.06213 0.00001 0.00000 0.00005 0.00005 2.06218 R12 2.05988 0.00002 0.00000 0.00005 0.00006 2.05994 R13 2.05792 -0.00001 -0.00002 -0.00002 -0.00004 2.05788 R14 2.06133 0.00002 0.00000 0.00003 0.00003 2.06135 R15 2.06116 0.00003 0.00003 0.00005 0.00009 2.06125 R16 2.06013 -0.00002 -0.00001 -0.00002 -0.00003 2.06010 R17 1.82710 -0.00009 0.00014 -0.00017 -0.00003 1.82707 A1 1.89747 0.00002 -0.00024 0.00017 -0.00007 1.89741 A2 1.91615 0.00002 0.00009 0.00023 0.00032 1.91647 A3 1.89227 -0.00003 -0.00008 -0.00024 -0.00031 1.89196 A4 1.91295 -0.00003 0.00005 -0.00019 -0.00014 1.91281 A5 1.92250 0.00001 0.00002 0.00004 0.00007 1.92256 A6 1.92221 0.00002 0.00015 -0.00002 0.00013 1.92234 A7 1.83223 0.00003 -0.00024 -0.00005 -0.00029 1.83194 A8 1.84946 0.00005 0.00010 0.00007 0.00017 1.84962 A9 1.92923 0.00001 -0.00002 0.00035 0.00033 1.92956 A10 1.92570 -0.00003 0.00012 -0.00020 -0.00008 1.92562 A11 1.91751 -0.00005 -0.00003 -0.00034 -0.00037 1.91714 A12 2.00123 -0.00001 0.00006 0.00017 0.00023 2.00146 A13 1.89310 -0.00001 -0.00005 -0.00008 -0.00013 1.89297 A14 1.89760 -0.00002 0.00004 -0.00018 -0.00014 1.89746 A15 1.89833 0.00004 0.00006 0.00023 0.00029 1.89862 A16 1.93282 0.00000 -0.00004 -0.00006 -0.00009 1.93273 A17 1.92092 -0.00001 0.00002 0.00004 0.00007 1.92099 A18 1.92038 -0.00001 -0.00004 0.00004 0.00000 1.92038 A19 1.90311 0.00008 0.00016 0.00034 0.00050 1.90361 A20 1.90048 0.00004 -0.00002 0.00018 0.00016 1.90064 A21 1.89656 -0.00002 -0.00001 0.00000 -0.00001 1.89655 A22 1.91513 -0.00006 -0.00007 -0.00034 -0.00041 1.91472 A23 1.93036 -0.00002 -0.00009 0.00000 -0.00010 1.93027 A24 1.91778 -0.00002 0.00003 -0.00016 -0.00014 1.91765 A25 1.90695 0.00000 0.00012 -0.00008 0.00003 1.90699 A26 1.90472 0.00001 0.00001 0.00008 0.00009 1.90482 A27 1.90029 0.00000 0.00009 -0.00005 0.00004 1.90033 A28 1.92142 0.00000 -0.00007 0.00013 0.00005 1.92147 A29 1.91566 0.00000 0.00003 0.00002 0.00005 1.91570 A30 1.91459 -0.00002 -0.00017 -0.00010 -0.00027 1.91433 A31 3.77101 0.00003 0.00276 -0.00246 0.00030 3.77131 A32 4.31258 0.00015 0.00179 0.00058 0.00237 4.31495 D1 1.04134 -0.00002 -0.00232 -0.00089 -0.00321 1.03813 D2 3.07969 -0.00002 -0.00226 -0.00110 -0.00336 3.07633 D3 -1.02541 0.00002 -0.00213 -0.00064 -0.00277 -1.02818 D4 3.13386 -0.00003 -0.00236 -0.00087 -0.00323 3.13063 D5 -1.11097 -0.00003 -0.00229 -0.00109 -0.00338 -1.11435 D6 1.06711 0.00000 -0.00217 -0.00062 -0.00279 1.06432 D7 -1.04868 -0.00002 -0.00217 -0.00090 -0.00307 -1.05176 D8 0.98967 -0.00002 -0.00210 -0.00112 -0.00322 0.98644 D9 -3.11543 0.00001 -0.00198 -0.00065 -0.00263 -3.11807 D10 0.98477 0.00002 -0.00191 0.00085 -0.00106 0.98371 D11 3.08779 0.00000 -0.00196 0.00063 -0.00133 3.08647 D12 -1.10432 0.00001 -0.00195 0.00071 -0.00123 -1.10556 D13 -1.10974 0.00000 -0.00190 0.00057 -0.00132 -1.11106 D14 0.99328 -0.00001 -0.00195 0.00035 -0.00160 0.99169 D15 3.08435 -0.00001 -0.00194 0.00043 -0.00150 3.08285 D16 3.05587 -0.00001 -0.00213 0.00070 -0.00144 3.05444 D17 -1.12429 -0.00002 -0.00218 0.00047 -0.00171 -1.12600 D18 0.96678 -0.00002 -0.00217 0.00056 -0.00162 0.96516 D19 1.04934 0.00000 0.00082 0.00076 0.00159 1.05093 D20 3.13857 -0.00001 0.00083 0.00066 0.00148 3.14005 D21 -1.05603 -0.00001 0.00085 0.00056 0.00141 -1.05462 D22 3.13240 0.00001 0.00061 0.00101 0.00162 3.13402 D23 -1.06155 0.00001 0.00061 0.00090 0.00151 -1.06004 D24 1.02703 0.00000 0.00063 0.00080 0.00144 1.02847 D25 -1.03304 0.00002 0.00077 0.00092 0.00169 -1.03135 D26 1.05619 0.00001 0.00077 0.00082 0.00159 1.05778 D27 -3.13841 0.00001 0.00079 0.00072 0.00151 -3.13690 D28 -1.09048 0.00001 -0.00018 0.00265 0.00247 -1.08801 D29 1.01125 0.00002 -0.00019 0.00281 0.00261 1.01386 D30 3.10067 0.00000 -0.00034 0.00271 0.00237 3.10303 D31 3.11841 0.00000 0.00014 0.00255 0.00270 3.12111 D32 -1.06304 0.00001 0.00013 0.00271 0.00284 -1.06020 D33 1.02638 -0.00001 -0.00001 0.00261 0.00260 1.02898 D34 1.00638 0.00002 -0.00003 0.00278 0.00275 1.00912 D35 3.10811 0.00003 -0.00004 0.00293 0.00289 3.11100 D36 -1.08566 0.00001 -0.00019 0.00283 0.00265 -1.08301 Item Value Threshold Converged? Maximum Force 0.000157 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.006428 0.001800 NO RMS Displacement 0.001930 0.001200 NO Predicted change in Energy=-7.246886D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.013860 -0.046955 -0.005797 2 6 0 0.865813 0.799248 0.954305 3 1 0 1.442127 0.068294 1.526886 4 6 0 -0.892731 -0.956351 0.817768 5 1 0 -1.472305 -0.344293 1.506829 6 1 0 -1.549809 -1.509564 0.146663 7 1 0 -0.258934 -1.647905 1.373978 8 6 0 -0.872115 0.860763 -0.843936 9 1 0 -0.228568 1.519276 -1.429647 10 1 0 -1.481422 0.252468 -1.512501 11 1 0 -1.514307 1.441211 -0.183211 12 6 0 0.892916 -0.861230 -0.886771 13 1 0 1.506138 -0.190367 -1.489924 14 1 0 1.528658 -1.489785 -0.261855 15 1 0 0.282896 -1.488013 -1.537511 16 1 0 1.528873 1.388907 0.314169 17 1 0 0.051820 2.469802 1.537596 18 8 0 0.079098 1.540258 1.802146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.552959 0.000000 3 H 2.117143 1.092832 0.000000 4 C 1.509196 2.488624 2.646564 0.000000 5 H 2.122147 2.660783 2.943559 1.088727 0.000000 6 H 2.126407 3.437750 3.653262 1.090036 1.792739 7 H 2.127646 2.725755 2.421224 1.090557 1.785867 8 C 1.504337 2.501569 3.406540 2.462436 2.708964 9 H 2.127564 2.720172 3.692920 3.408918 3.693598 10 H 2.124512 3.448712 4.221248 2.690345 3.077753 11 H 2.120720 2.714964 3.681009 2.671445 2.458866 12 C 1.503796 2.479412 2.644123 2.470432 3.404528 13 H 2.129224 2.713597 3.028555 3.415662 4.227924 14 H 2.127601 2.675458 2.373750 2.704304 3.666902 15 H 2.123878 3.432274 3.627180 2.685536 3.695515 16 H 2.131691 1.094130 1.795056 3.408521 3.665172 17 H 2.953040 1.947707 2.774943 3.626135 3.200475 18 O 2.407602 1.373628 2.024919 2.854209 2.458779 6 7 8 9 10 6 H 0.000000 7 H 1.786560 0.000000 8 C 2.656879 3.404196 0.000000 9 H 3.661189 4.229926 1.091260 0.000000 10 H 2.421210 3.665741 1.090073 1.783623 0.000000 11 H 2.969368 3.680141 1.088984 1.792434 1.783593 12 C 2.730426 2.656426 2.466258 2.686866 2.696172 13 H 3.709112 3.666310 2.679228 2.436333 3.020287 14 H 3.105517 2.428257 3.409927 3.675055 3.695963 15 H 2.489119 2.965791 2.707738 3.052379 2.478451 16 H 4.231722 3.679901 2.717514 2.479211 3.700013 17 H 4.509464 4.132657 3.018999 3.128362 4.070688 18 O 3.833455 3.234498 2.892797 3.246473 3.883364 11 12 13 14 15 11 H 0.000000 12 C 3.404549 0.000000 13 H 3.673232 1.090821 0.000000 14 H 4.225701 1.090765 1.788057 0.000000 15 H 3.693835 1.090158 1.783948 1.783038 0.000000 16 H 3.084001 2.628653 2.397786 2.935757 3.641133 17 H 2.543999 4.204851 4.284556 4.593191 5.017368 18 O 2.547625 3.695906 3.983621 3.942396 4.512790 16 17 18 16 H 0.000000 17 H 2.201543 0.000000 18 O 2.082986 0.966842 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 7 0 -0.400284 -0.009816 -0.002010 2 6 0 0.905103 0.580525 0.597276 3 1 0 0.828985 1.658199 0.432638 4 6 0 -0.464663 0.346185 -1.467204 5 1 0 0.437721 -0.023064 -1.951645 6 1 0 -1.351910 -0.115429 -1.900657 7 1 0 -0.523476 1.430956 -1.562740 8 6 0 -0.401751 -1.506020 0.154207 9 1 0 -0.347240 -1.753713 1.215586 10 1 0 -1.323850 -1.904318 -0.269292 11 1 0 0.456364 -1.912898 -0.378686 12 6 0 -1.570825 0.588247 0.728439 13 1 0 -1.521265 0.304945 1.780663 14 1 0 -1.536433 1.674082 0.630714 15 1 0 -2.492918 0.208934 0.287632 16 1 0 0.873308 0.356341 1.667720 17 1 0 2.457487 -0.588397 0.465788 18 8 0 2.004754 0.084930 -0.059995 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5525317 2.6802927 2.6733697 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 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. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.8980802928 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 150 RedAO= T NBF= 150 NBsUse= 150 1.00D-06 NBFU= 150 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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=66092092. SCF Done: E(RB3LYP) = -289.394714816 A.U. after 9 cycles Convg = 0.4569D-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 7 -0.000030713 -0.000049809 0.000044950 2 6 0.000011870 0.000008290 -0.000020099 3 1 0.000020955 0.000026244 -0.000016903 4 6 0.000004862 -0.000009839 -0.000016353 5 1 0.000023509 0.000000235 0.000011115 6 1 -0.000011221 0.000009176 0.000010716 7 1 -0.000003011 0.000004872 -0.000030993 8 6 0.000046063 -0.000008525 0.000057977 9 1 -0.000042918 0.000030565 -0.000017498 10 1 0.000010914 0.000020989 -0.000023159 11 1 -0.000002578 0.000019344 -0.000014930 12 6 0.000030925 0.000020868 -0.000008705 13 1 0.000005703 -0.000028113 0.000011680 14 1 -0.000031549 -0.000010681 0.000014449 15 1 -0.000007622 -0.000001902 -0.000005085 16 1 -0.000016085 -0.000012926 0.000011272 17 1 0.000017123 -0.000065970 0.000002910 18 8 -0.000026225 0.000047180 -0.000011342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065970 RMS 0.000024447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000071795 RMS 0.000022359 Search for a local minimum. Step number 51 out of a maximum of 95 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 26 28 30 31 32 33 34 35 36 37 38 40 39 43 44 45 46 42 47 48 49 50 51 DE= -4.57D-06 DEPred=-7.25D-07 R= 6.30D+00 SS= 1.41D+00 RLast= 1.40D-02 DXNew= 1.6820D-01 4.2141D-02 Trust test= 6.30D+00 RLast= 1.40D-02 DXMaxT set to 1.00D-01 ITU= 1 1 0 1 0 -1 1 -1 -1 0 -1 -1 1 1 1 0 -1 0 1 1 ITU= 1 0 0 -1 0 -1 1 1 1 1 1 1 1 -1 1 0 1 1 1 1 ITU= 1 1 1 1 0 -1 1 1 0 1 0 Eigenvalues --- 0.00157 0.00282 0.00371 0.00872 0.02151 Eigenvalues --- 0.03909 0.04988 0.05494 0.05658 0.05695 Eigenvalues --- 0.05843 0.05902 0.05958 0.06050 0.06228 Eigenvalues --- 0.06649 0.10095 0.12715 0.14625 0.15486 Eigenvalues --- 0.15856 0.15983 0.16064 0.16153 0.16242 Eigenvalues --- 0.16435 0.16782 0.17127 0.19488 0.19723 Eigenvalues --- 0.24817 0.31472 0.32702 0.33404 0.34656 Eigenvalues --- 0.34777 0.34786 0.34810 0.34851 0.34873 Eigenvalues --- 0.34955 0.35037 0.35205 0.35976 0.37939 Eigenvalues --- 0.43093 0.58844 0.65111 En-DIIS/RFO-DIIS IScMMF= 0 using points: 51 50 49 48 47 RFO step: Lambda=-1.06040883D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.99567 -0.29028 0.29338 0.00198 -0.00075 Iteration 1 RMS(Cart)= 0.00123869 RMS(Int)= 0.00000120 Iteration 2 RMS(Cart)= 0.00000124 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93467 -0.00002 -0.00006 0.00002 -0.00004 2.93463 R2 2.85197 -0.00002 0.00003 -0.00011 -0.00007 2.85189 R3 2.84279 0.00003 0.00009 -0.00003 0.00006 2.84284 R4 2.84176 0.00000 -0.00002 0.00002 0.00000 2.84176 R5 2.06515 -0.00002 0.00001 -0.00002 -0.00001 2.06514 R6 2.06761 -0.00002 -0.00002 -0.00001 -0.00003 2.06757 R7 2.59578 -0.00001 -0.00004 0.00007 0.00003 2.59581 R8 2.05740 0.00000 0.00001 -0.00003 -0.00002 2.05738 R9 2.05987 0.00000 -0.00001 0.00001 0.00000 2.05987 R10 2.06085 -0.00002 -0.00004 -0.00002 -0.00006 2.06080 R11 2.06218 0.00000 -0.00003 0.00004 0.00001 2.06219 R12 2.05994 0.00000 -0.00004 0.00005 0.00000 2.05994 R13 2.05788 0.00000 -0.00003 0.00006 0.00003 2.05791 R14 2.06135 -0.00002 -0.00002 -0.00004 -0.00006 2.06130 R15 2.06125 0.00000 -0.00001 -0.00002 -0.00003 2.06121 R16 2.06010 0.00001 0.00001 0.00001 0.00002 2.06012 R17 1.82707 -0.00006 0.00006 -0.00014 -0.00009 1.82698 A1 1.89741 0.00002 0.00005 0.00009 0.00015 1.89755 A2 1.91647 -0.00004 -0.00033 -0.00002 -0.00035 1.91612 A3 1.89196 0.00001 0.00014 -0.00010 0.00004 1.89200 A4 1.91281 0.00001 0.00015 -0.00004 0.00011 1.91292 A5 1.92256 -0.00004 -0.00007 -0.00009 -0.00016 1.92240 A6 1.92234 0.00003 0.00006 0.00016 0.00022 1.92256 A7 1.83194 0.00005 0.00012 0.00023 0.00035 1.83228 A8 1.84962 0.00000 -0.00005 -0.00006 -0.00010 1.84952 A9 1.92956 -0.00006 -0.00016 0.00002 -0.00014 1.92942 A10 1.92562 -0.00002 -0.00007 0.00002 -0.00005 1.92556 A11 1.91714 0.00001 0.00021 -0.00005 0.00016 1.91730 A12 2.00146 0.00002 -0.00005 -0.00012 -0.00017 2.00129 A13 1.89297 0.00000 -0.00011 0.00008 -0.00003 1.89294 A14 1.89746 0.00002 0.00017 -0.00008 0.00009 1.89755 A15 1.89862 -0.00002 -0.00004 -0.00015 -0.00019 1.89843 A16 1.93273 0.00000 0.00003 0.00003 0.00006 1.93278 A17 1.92099 0.00001 -0.00001 0.00006 0.00005 1.92104 A18 1.92038 0.00000 -0.00004 0.00005 0.00001 1.92039 A19 1.90361 0.00007 0.00020 0.00004 0.00025 1.90386 A20 1.90064 0.00001 -0.00009 0.00011 0.00002 1.90066 A21 1.89655 0.00002 0.00009 0.00006 0.00015 1.89670 A22 1.91472 -0.00004 -0.00015 0.00001 -0.00014 1.91458 A23 1.93027 -0.00004 -0.00011 -0.00014 -0.00024 1.93002 A24 1.91765 -0.00001 0.00006 -0.00009 -0.00002 1.91762 A25 1.90699 0.00004 0.00015 0.00009 0.00024 1.90723 A26 1.90482 -0.00004 -0.00024 0.00005 -0.00018 1.90463 A27 1.90033 0.00000 0.00003 -0.00005 -0.00002 1.90031 A28 1.92147 0.00001 0.00004 -0.00003 0.00001 1.92148 A29 1.91570 -0.00001 0.00005 -0.00003 0.00002 1.91572 A30 1.91433 0.00001 -0.00004 -0.00004 -0.00007 1.91425 A31 3.77131 0.00000 0.00134 -0.00069 0.00065 3.77196 A32 4.31495 0.00003 -0.00053 0.00039 -0.00014 4.31481 D1 1.03813 0.00000 0.00090 0.00014 0.00104 1.03916 D2 3.07633 0.00000 0.00085 0.00024 0.00109 3.07741 D3 -1.02818 -0.00001 0.00066 0.00006 0.00073 -1.02746 D4 3.13063 0.00000 0.00091 0.00014 0.00105 3.13168 D5 -1.11435 0.00001 0.00086 0.00023 0.00110 -1.11326 D6 1.06432 -0.00001 0.00068 0.00006 0.00074 1.06506 D7 -1.05176 0.00002 0.00087 0.00026 0.00112 -1.05063 D8 0.98644 0.00003 0.00082 0.00035 0.00117 0.98762 D9 -3.11807 0.00001 0.00063 0.00018 0.00081 -3.11725 D10 0.98371 -0.00003 -0.00266 -0.00016 -0.00282 0.98090 D11 3.08647 -0.00002 -0.00259 -0.00012 -0.00271 3.08376 D12 -1.10556 -0.00002 -0.00256 -0.00019 -0.00276 -1.10831 D13 -1.11106 0.00000 -0.00238 -0.00016 -0.00254 -1.11360 D14 0.99169 0.00001 -0.00231 -0.00012 -0.00243 0.98926 D15 3.08285 0.00001 -0.00228 -0.00020 -0.00248 3.08037 D16 3.05444 -0.00003 -0.00250 -0.00027 -0.00278 3.05166 D17 -1.12600 -0.00002 -0.00243 -0.00024 -0.00267 -1.12867 D18 0.96516 -0.00002 -0.00240 -0.00031 -0.00272 0.96245 D19 1.05093 -0.00001 -0.00160 0.00031 -0.00130 1.04963 D20 3.14005 -0.00001 -0.00172 0.00041 -0.00131 3.13874 D21 -1.05462 -0.00001 -0.00165 0.00041 -0.00124 -1.05586 D22 3.13402 0.00000 -0.00165 0.00038 -0.00127 3.13275 D23 -1.06004 0.00000 -0.00177 0.00049 -0.00128 -1.06132 D24 1.02847 0.00000 -0.00169 0.00049 -0.00121 1.02726 D25 -1.03135 -0.00001 -0.00160 0.00035 -0.00126 -1.03260 D26 1.05778 -0.00001 -0.00172 0.00045 -0.00127 1.05651 D27 -3.13690 -0.00001 -0.00165 0.00045 -0.00120 -3.13810 D28 -1.08801 0.00003 0.00121 0.00016 0.00138 -1.08664 D29 1.01386 0.00003 0.00121 0.00022 0.00142 1.01528 D30 3.10303 0.00001 0.00104 0.00018 0.00122 3.10425 D31 3.12111 0.00001 0.00110 0.00016 0.00127 3.12238 D32 -1.06020 0.00002 0.00110 0.00022 0.00132 -1.05888 D33 1.02898 0.00000 0.00093 0.00017 0.00111 1.03009 D34 1.00912 0.00000 0.00093 0.00017 0.00110 1.01022 D35 3.11100 0.00000 0.00092 0.00022 0.00114 3.11214 D36 -1.08301 -0.00002 0.00076 0.00018 0.00094 -1.08208 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.003925 0.001800 NO RMS Displacement 0.001239 0.001200 NO Predicted change in Energy=-8.515857D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.013823 -0.047036 -0.005795 2 6 0 0.865758 0.799581 0.953994 3 1 0 1.443111 0.069203 1.526252 4 6 0 -0.892655 -0.956300 0.817885 5 1 0 -1.470228 -0.344360 1.508712 6 1 0 -1.551565 -1.507758 0.147134 7 1 0 -0.258807 -1.649393 1.372059 8 6 0 -0.871978 0.860745 -0.844021 9 1 0 -0.228581 1.520126 -1.428928 10 1 0 -1.480424 0.252546 -1.513463 11 1 0 -1.515041 1.440519 -0.183530 12 6 0 0.892987 -0.861631 -0.886439 13 1 0 1.507283 -0.191205 -1.488931 14 1 0 1.527636 -1.490902 -0.261166 15 1 0 0.282952 -1.487776 -1.537801 16 1 0 1.527916 1.389872 0.313536 17 1 0 0.050940 2.469503 1.537554 18 8 0 0.078806 1.540032 1.802133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.552938 0.000000 3 H 2.117389 1.092826 0.000000 4 C 1.509157 2.488707 2.647498 0.000000 5 H 2.122086 2.659538 2.942598 1.088716 0.000000 6 H 2.126440 3.437773 3.654704 1.090035 1.792765 7 H 2.127450 2.727067 2.423607 1.090527 1.785868 8 C 1.504368 2.501265 3.406519 2.462522 2.710265 9 H 2.127775 2.719390 3.692266 3.409084 3.694283 10 H 2.124554 3.448501 4.221438 2.691090 3.080575 11 H 2.120865 2.715321 3.681648 2.671131 2.459977 12 C 1.503796 2.479427 2.643893 2.470263 3.404277 13 H 2.129376 2.713134 3.027088 3.415623 4.227871 14 H 2.127454 2.676006 2.374013 2.703324 3.665272 15 H 2.123876 3.432303 3.627475 2.685847 3.696252 16 H 2.131581 1.094113 1.795004 3.408527 3.663997 17 H 2.952811 1.947591 2.774835 3.625524 3.198845 18 O 2.407481 1.373645 2.025037 2.853797 2.456936 6 7 8 9 10 6 H 0.000000 7 H 1.786541 0.000000 8 C 2.655943 3.404084 0.000000 9 H 3.660920 4.229928 1.091264 0.000000 10 H 2.421015 3.665509 1.090075 1.783540 0.000000 11 H 2.966987 3.680427 1.088999 1.792299 1.783592 12 C 2.731590 2.654809 2.466471 2.687931 2.695853 13 H 3.710333 3.664785 2.680185 2.438335 3.020581 14 H 3.106199 2.425680 3.410002 3.676174 3.695441 15 H 2.490955 2.964272 2.707535 3.053030 2.477662 16 H 4.231684 3.681030 2.716507 2.477586 3.698857 17 H 4.507760 4.133840 3.018573 3.127214 4.070464 18 O 3.832252 3.235950 2.892672 3.245711 3.883554 11 12 13 14 15 11 H 0.000000 12 C 3.404787 0.000000 13 H 3.674377 1.090792 0.000000 14 H 4.225772 1.090747 1.788025 0.000000 15 H 3.693473 1.090171 1.783948 1.782988 0.000000 16 H 3.083704 2.629133 2.397732 2.937540 3.641187 17 H 2.544255 4.204906 4.284847 4.593564 5.017140 18 O 2.548158 3.695848 3.983570 3.942445 4.512699 16 17 18 16 H 0.000000 17 H 2.201200 0.000000 18 O 2.082880 0.966796 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 7 0 -0.400306 -0.009860 -0.002095 2 6 0 0.904938 0.575156 0.602646 3 1 0 0.828719 1.654383 0.448605 4 6 0 -0.464536 0.358889 -1.464098 5 1 0 0.439232 -0.003596 -1.951039 6 1 0 -1.350215 -0.101174 -1.902379 7 1 0 -0.526187 1.444288 -1.549884 8 6 0 -0.401368 -1.507385 0.141220 9 1 0 -0.345664 -1.764477 1.200304 10 1 0 -1.323867 -1.902190 -0.284677 11 1 0 0.456231 -1.909661 -0.396011 12 6 0 -1.571040 0.581849 0.733204 13 1 0 -1.521246 0.290681 1.783238 14 1 0 -1.537228 1.668386 0.643629 15 1 0 -2.493007 0.205439 0.289622 16 1 0 0.873331 0.340537 1.670840 17 1 0 2.457395 -0.592168 0.460020 18 8 0 2.004585 0.085939 -0.059429 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5525830 2.6804321 2.6735468 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 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. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.9019104539 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 150 RedAO= T NBF= 150 NBsUse= 150 1.00D-06 NBFU= 150 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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=66092092. SCF Done: E(RB3LYP) = -289.394714407 A.U. after 8 cycles Convg = 0.5347D-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 7 -0.000005634 0.000009844 0.000011294 2 6 0.000006001 0.000019957 -0.000022024 3 1 -0.000010364 -0.000000700 -0.000005775 4 6 0.000010577 0.000002932 -0.000005219 5 1 -0.000005166 0.000005577 -0.000002271 6 1 -0.000002969 0.000004849 0.000006039 7 1 -0.000007097 -0.000008789 0.000002639 8 6 0.000007002 -0.000013102 0.000023541 9 1 -0.000004706 0.000001557 -0.000013482 10 1 0.000003206 0.000014234 -0.000010808 11 1 0.000007538 -0.000006987 0.000002057 12 6 -0.000001687 0.000002233 -0.000013863 13 1 0.000001119 0.000005457 -0.000002534 14 1 -0.000007558 -0.000011353 0.000009726 15 1 -0.000005499 0.000003570 -0.000001235 16 1 0.000004144 -0.000022142 0.000009443 17 1 0.000005448 -0.000019034 0.000000926 18 8 0.000005644 0.000011898 0.000011546 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023541 RMS 0.000009632 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000017910 RMS 0.000006255 Search for a local minimum. Step number 52 out of a maximum of 95 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 26 28 30 31 32 33 34 35 36 37 38 40 39 43 44 45 46 42 47 48 49 50 51 52 DE= 4.09D-07 DEPred=-8.52D-08 R=-4.81D+00 Trust test=-4.81D+00 RLast= 1.01D-02 DXMaxT set to 5.00D-02 ITU= -1 1 1 0 1 0 -1 1 -1 -1 0 -1 -1 1 1 1 0 -1 0 1 ITU= 1 1 0 0 -1 0 -1 1 1 1 1 1 1 1 -1 1 0 1 1 1 ITU= 1 1 1 1 1 0 -1 1 1 0 1 0 Eigenvalues --- 0.00155 0.00350 0.00386 0.00590 0.02109 Eigenvalues --- 0.03959 0.05067 0.05543 0.05609 0.05698 Eigenvalues --- 0.05839 0.05878 0.05909 0.06054 0.06255 Eigenvalues --- 0.07005 0.10460 0.12928 0.14289 0.15394 Eigenvalues --- 0.15834 0.15988 0.16074 0.16138 0.16217 Eigenvalues --- 0.16451 0.16587 0.17165 0.17412 0.19725 Eigenvalues --- 0.24413 0.31093 0.32976 0.33263 0.34652 Eigenvalues --- 0.34681 0.34779 0.34808 0.34830 0.34871 Eigenvalues --- 0.34879 0.35035 0.35104 0.35778 0.37797 Eigenvalues --- 0.42451 0.57732 0.64567 En-DIIS/RFO-DIIS IScMMF= 0 using points: 52 51 50 49 48 RFO step: Lambda=-9.17787723D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.86016 0.34531 -0.28784 0.10784 -0.02547 Iteration 1 RMS(Cart)= 0.00034570 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93463 -0.00001 0.00002 -0.00005 -0.00003 2.93460 R2 2.85189 0.00000 -0.00001 0.00000 -0.00001 2.85189 R3 2.84284 -0.00001 0.00000 -0.00002 -0.00003 2.84281 R4 2.84176 0.00000 0.00000 0.00001 0.00000 2.84177 R5 2.06514 -0.00001 -0.00003 0.00001 -0.00003 2.06512 R6 2.06757 -0.00001 -0.00001 -0.00002 -0.00003 2.06754 R7 2.59581 0.00000 0.00002 -0.00003 -0.00001 2.59581 R8 2.05738 0.00000 -0.00001 0.00001 0.00001 2.05738 R9 2.05987 -0.00001 -0.00001 0.00000 -0.00001 2.05985 R10 2.06080 0.00001 0.00000 0.00000 0.00000 2.06080 R11 2.06219 0.00000 0.00000 0.00002 0.00001 2.06220 R12 2.05994 0.00000 -0.00001 0.00001 0.00000 2.05994 R13 2.05791 -0.00001 -0.00002 0.00001 -0.00001 2.05789 R14 2.06130 0.00001 0.00001 0.00000 0.00001 2.06130 R15 2.06121 0.00001 0.00001 0.00000 0.00001 2.06123 R16 2.06012 0.00000 0.00000 0.00000 0.00000 2.06013 R17 1.82698 -0.00002 -0.00002 -0.00001 -0.00003 1.82695 A1 1.89755 0.00000 0.00003 0.00001 0.00004 1.89759 A2 1.91612 0.00000 -0.00001 0.00001 -0.00001 1.91611 A3 1.89200 0.00000 -0.00001 0.00001 0.00000 1.89199 A4 1.91292 0.00000 0.00002 -0.00003 -0.00001 1.91291 A5 1.92240 0.00000 0.00000 -0.00001 -0.00001 1.92240 A6 1.92256 0.00000 -0.00002 0.00002 -0.00001 1.92256 A7 1.83228 -0.00001 -0.00001 -0.00003 -0.00004 1.83224 A8 1.84952 0.00000 0.00003 -0.00003 0.00001 1.84953 A9 1.92942 0.00000 0.00005 0.00000 0.00004 1.92947 A10 1.92556 0.00000 -0.00006 0.00000 -0.00007 1.92550 A11 1.91730 0.00000 -0.00002 -0.00002 -0.00004 1.91726 A12 2.00129 0.00001 0.00001 0.00007 0.00009 2.00138 A13 1.89294 0.00000 -0.00006 0.00005 -0.00001 1.89293 A14 1.89755 0.00000 0.00003 -0.00001 0.00001 1.89756 A15 1.89843 0.00001 0.00005 -0.00002 0.00003 1.89846 A16 1.93278 0.00000 -0.00001 -0.00002 -0.00002 1.93276 A17 1.92104 0.00000 -0.00001 0.00002 0.00002 1.92106 A18 1.92039 -0.00001 -0.00001 -0.00002 -0.00002 1.92037 A19 1.90386 0.00002 0.00012 -0.00001 0.00011 1.90397 A20 1.90066 0.00001 -0.00001 0.00008 0.00006 1.90072 A21 1.89670 -0.00001 0.00002 -0.00003 -0.00001 1.89669 A22 1.91458 -0.00002 -0.00011 -0.00003 -0.00014 1.91444 A23 1.93002 0.00000 -0.00001 -0.00001 -0.00002 1.93001 A24 1.91762 0.00000 0.00000 0.00000 0.00000 1.91762 A25 1.90723 0.00000 0.00000 0.00001 0.00001 1.90724 A26 1.90463 -0.00001 -0.00005 -0.00003 -0.00008 1.90455 A27 1.90031 0.00000 0.00000 -0.00002 -0.00002 1.90030 A28 1.92148 0.00001 0.00004 0.00002 0.00006 1.92154 A29 1.91572 0.00000 0.00003 0.00000 0.00002 1.91575 A30 1.91425 0.00000 -0.00003 0.00003 0.00000 1.91425 A31 3.77196 -0.00001 -0.00009 -0.00019 -0.00028 3.77167 A32 4.31481 0.00001 0.00001 0.00007 0.00008 4.31489 D1 1.03916 0.00000 -0.00009 0.00003 -0.00006 1.03910 D2 3.07741 -0.00001 -0.00015 0.00000 -0.00015 3.07726 D3 -1.02746 0.00001 -0.00008 0.00007 -0.00001 -1.02747 D4 3.13168 0.00000 -0.00006 0.00000 -0.00005 3.13162 D5 -1.11326 -0.00001 -0.00012 -0.00002 -0.00014 -1.11340 D6 1.06506 0.00000 -0.00006 0.00005 -0.00001 1.06505 D7 -1.05063 0.00000 -0.00010 0.00003 -0.00007 -1.05070 D8 0.98762 -0.00001 -0.00016 0.00001 -0.00016 0.98746 D9 -3.11725 0.00000 -0.00010 0.00008 -0.00002 -3.11727 D10 0.98090 0.00000 -0.00034 0.00008 -0.00025 0.98064 D11 3.08376 0.00000 -0.00036 0.00008 -0.00028 3.08348 D12 -1.10831 0.00000 -0.00032 0.00004 -0.00028 -1.10860 D13 -1.11360 0.00000 -0.00035 0.00008 -0.00026 -1.11386 D14 0.98926 0.00000 -0.00037 0.00008 -0.00029 0.98897 D15 3.08037 0.00000 -0.00033 0.00004 -0.00029 3.08008 D16 3.05166 0.00000 -0.00033 0.00009 -0.00024 3.05142 D17 -1.12867 0.00000 -0.00036 0.00009 -0.00027 -1.12893 D18 0.96245 0.00000 -0.00032 0.00005 -0.00027 0.96218 D19 1.04963 0.00000 -0.00029 -0.00005 -0.00034 1.04929 D20 3.13874 0.00000 -0.00036 -0.00005 -0.00041 3.13833 D21 -1.05586 0.00000 -0.00036 -0.00002 -0.00038 -1.05624 D22 3.13275 0.00000 -0.00025 -0.00005 -0.00030 3.13245 D23 -1.06132 0.00000 -0.00032 -0.00005 -0.00037 -1.06169 D24 1.02726 0.00000 -0.00032 -0.00002 -0.00034 1.02692 D25 -1.03260 0.00000 -0.00025 -0.00008 -0.00033 -1.03293 D26 1.05651 0.00000 -0.00032 -0.00008 -0.00040 1.05611 D27 -3.13810 0.00000 -0.00032 -0.00004 -0.00037 -3.13846 D28 -1.08664 0.00000 0.00077 0.00010 0.00087 -1.08577 D29 1.01528 0.00000 0.00080 0.00011 0.00090 1.01618 D30 3.10425 0.00000 0.00074 0.00011 0.00084 3.10509 D31 3.12238 0.00000 0.00074 0.00009 0.00083 3.12321 D32 -1.05888 0.00000 0.00077 0.00010 0.00086 -1.05802 D33 1.03009 0.00000 0.00071 0.00010 0.00081 1.03089 D34 1.01022 0.00000 0.00073 0.00012 0.00085 1.01107 D35 3.11214 0.00001 0.00076 0.00013 0.00089 3.11303 D36 -1.08208 0.00000 0.00070 0.00013 0.00083 -1.08125 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001139 0.001800 YES RMS Displacement 0.000346 0.001200 YES Predicted change in Energy=-1.914038D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5529 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5092 -DE/DX = 0.0 ! ! R3 R(1,8) 1.5044 -DE/DX = 0.0 ! ! R4 R(1,12) 1.5038 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0928 -DE/DX = 0.0 ! ! R6 R(2,16) 1.0941 -DE/DX = 0.0 ! ! R7 R(2,18) 1.3736 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0887 -DE/DX = 0.0 ! ! R9 R(4,6) 1.09 -DE/DX = 0.0 ! ! R10 R(4,7) 1.0905 -DE/DX = 0.0 ! ! R11 R(8,9) 1.0913 -DE/DX = 0.0 ! ! R12 R(8,10) 1.0901 -DE/DX = 0.0 ! ! R13 R(8,11) 1.089 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0908 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0907 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0902 -DE/DX = 0.0 ! ! R17 R(17,18) 0.9668 -DE/DX = 0.0 ! ! A1 A(2,1,4) 108.7218 -DE/DX = 0.0 ! ! A2 A(2,1,8) 109.7854 -DE/DX = 0.0 ! ! A3 A(2,1,12) 108.4035 -DE/DX = 0.0 ! ! A4 A(4,1,8) 109.6023 -DE/DX = 0.0 ! ! A5 A(4,1,12) 110.1457 -DE/DX = 0.0 ! ! A6 A(8,1,12) 110.1547 -DE/DX = 0.0 ! ! A7 A(1,2,3) 104.982 -DE/DX = 0.0 ! ! A8 A(1,2,16) 105.9697 -DE/DX = 0.0 ! ! A9 A(1,2,18) 110.5478 -DE/DX = 0.0 ! ! A10 A(3,2,16) 110.3266 -DE/DX = 0.0 ! ! A11 A(3,2,18) 109.853 -DE/DX = 0.0 ! ! A12 A(16,2,18) 114.6656 -DE/DX = 0.0 ! ! A13 A(1,4,5) 108.4577 -DE/DX = 0.0 ! ! A14 A(1,4,6) 108.7216 -DE/DX = 0.0 ! ! A15 A(1,4,7) 108.7721 -DE/DX = 0.0 ! ! A16 A(5,4,6) 110.7404 -DE/DX = 0.0 ! ! A17 A(5,4,7) 110.0675 -DE/DX = 0.0 ! ! A18 A(6,4,7) 110.0301 -DE/DX = 0.0 ! ! A19 A(1,8,9) 109.0831 -DE/DX = 0.0 ! ! A20 A(1,8,10) 108.8996 -DE/DX = 0.0 ! ! A21 A(1,8,11) 108.673 -DE/DX = 0.0 ! ! A22 A(9,8,10) 109.6975 -DE/DX = 0.0 ! ! A23 A(9,8,11) 110.5823 -DE/DX = 0.0 ! ! A24 A(10,8,11) 109.8717 -DE/DX = 0.0 ! ! A25 A(1,12,13) 109.2761 -DE/DX = 0.0 ! ! A26 A(1,12,14) 109.1274 -DE/DX = 0.0 ! ! A27 A(1,12,15) 108.88 -DE/DX = 0.0 ! ! A28 A(13,12,14) 110.0928 -DE/DX = 0.0 ! ! A29 A(13,12,15) 109.7629 -DE/DX = 0.0 ! ! A30 A(14,12,15) 109.6786 -DE/DX = 0.0 ! ! A31 L(2,18,17,5,-1) 216.1171 -DE/DX = 0.0 ! ! A32 L(2,18,17,5,-2) 247.2203 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 59.5397 -DE/DX = 0.0 ! ! D2 D(4,1,2,16) 176.3227 -DE/DX = 0.0 ! ! D3 D(4,1,2,18) -58.8689 -DE/DX = 0.0 ! ! D4 D(8,1,2,3) 179.4319 -DE/DX = 0.0 ! ! D5 D(8,1,2,16) -63.785 -DE/DX = 0.0 ! ! D6 D(8,1,2,18) 61.0234 -DE/DX = 0.0 ! ! D7 D(12,1,2,3) -60.1968 -DE/DX = 0.0 ! ! D8 D(12,1,2,16) 56.5862 -DE/DX = 0.0 ! ! D9 D(12,1,2,18) -178.6054 -DE/DX = 0.0 ! ! D10 D(2,1,4,5) 56.2012 -DE/DX = 0.0 ! ! D11 D(2,1,4,6) 176.6863 -DE/DX = 0.0 ! ! D12 D(2,1,4,7) -63.5017 -DE/DX = 0.0 ! ! D13 D(8,1,4,5) -63.8048 -DE/DX = 0.0 ! ! D14 D(8,1,4,6) 56.6803 -DE/DX = 0.0 ! ! D15 D(8,1,4,7) 176.4922 -DE/DX = 0.0 ! ! D16 D(12,1,4,5) 174.8472 -DE/DX = 0.0 ! ! D17 D(12,1,4,6) -64.6678 -DE/DX = 0.0 ! ! D18 D(12,1,4,7) 55.1442 -DE/DX = 0.0 ! ! D19 D(2,1,8,9) 60.1393 -DE/DX = 0.0 ! ! D20 D(2,1,8,10) 179.8368 -DE/DX = 0.0 ! ! D21 D(2,1,8,11) -60.4965 -DE/DX = 0.0 ! ! D22 D(4,1,8,9) 179.4936 -DE/DX = 0.0 ! ! D23 D(4,1,8,10) -60.809 -DE/DX = 0.0 ! ! D24 D(4,1,8,11) 58.8577 -DE/DX = 0.0 ! ! D25 D(12,1,8,9) -59.1639 -DE/DX = 0.0 ! ! D26 D(12,1,8,10) 60.5336 -DE/DX = 0.0 ! ! D27 D(12,1,8,11) -179.7997 -DE/DX = 0.0 ! ! D28 D(2,1,12,13) -62.2598 -DE/DX = 0.0 ! ! D29 D(2,1,12,14) 58.1713 -DE/DX = 0.0 ! ! D30 D(2,1,12,15) 177.8604 -DE/DX = 0.0 ! ! D31 D(4,1,12,13) 178.8993 -DE/DX = 0.0 ! ! D32 D(4,1,12,14) -60.6696 -DE/DX = 0.0 ! ! D33 D(4,1,12,15) 59.0196 -DE/DX = 0.0 ! ! D34 D(8,1,12,13) 57.8813 -DE/DX = 0.0 ! ! D35 D(8,1,12,14) 178.3124 -DE/DX = 0.0 ! ! D36 D(8,1,12,15) -61.9984 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.013823 -0.047036 -0.005795 2 6 0 0.865758 0.799581 0.953994 3 1 0 1.443111 0.069203 1.526252 4 6 0 -0.892655 -0.956300 0.817885 5 1 0 -1.470228 -0.344360 1.508712 6 1 0 -1.551565 -1.507758 0.147134 7 1 0 -0.258807 -1.649393 1.372059 8 6 0 -0.871978 0.860745 -0.844021 9 1 0 -0.228581 1.520126 -1.428928 10 1 0 -1.480424 0.252546 -1.513463 11 1 0 -1.515041 1.440519 -0.183530 12 6 0 0.892987 -0.861631 -0.886439 13 1 0 1.507283 -0.191205 -1.488931 14 1 0 1.527636 -1.490902 -0.261166 15 1 0 0.282952 -1.487776 -1.537801 16 1 0 1.527916 1.389872 0.313536 17 1 0 0.050940 2.469503 1.537554 18 8 0 0.078806 1.540032 1.802133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.552938 0.000000 3 H 2.117389 1.092826 0.000000 4 C 1.509157 2.488707 2.647498 0.000000 5 H 2.122086 2.659538 2.942598 1.088716 0.000000 6 H 2.126440 3.437773 3.654704 1.090035 1.792765 7 H 2.127450 2.727067 2.423607 1.090527 1.785868 8 C 1.504368 2.501265 3.406519 2.462522 2.710265 9 H 2.127775 2.719390 3.692266 3.409084 3.694283 10 H 2.124554 3.448501 4.221438 2.691090 3.080575 11 H 2.120865 2.715321 3.681648 2.671131 2.459977 12 C 1.503796 2.479427 2.643893 2.470263 3.404277 13 H 2.129376 2.713134 3.027088 3.415623 4.227871 14 H 2.127454 2.676006 2.374013 2.703324 3.665272 15 H 2.123876 3.432303 3.627475 2.685847 3.696252 16 H 2.131581 1.094113 1.795004 3.408527 3.663997 17 H 2.952811 1.947591 2.774835 3.625524 3.198845 18 O 2.407481 1.373645 2.025037 2.853797 2.456936 6 7 8 9 10 6 H 0.000000 7 H 1.786541 0.000000 8 C 2.655943 3.404084 0.000000 9 H 3.660920 4.229928 1.091264 0.000000 10 H 2.421015 3.665509 1.090075 1.783540 0.000000 11 H 2.966987 3.680427 1.088999 1.792299 1.783592 12 C 2.731590 2.654809 2.466471 2.687931 2.695853 13 H 3.710333 3.664785 2.680185 2.438335 3.020581 14 H 3.106199 2.425680 3.410002 3.676174 3.695441 15 H 2.490955 2.964272 2.707535 3.053030 2.477662 16 H 4.231684 3.681030 2.716507 2.477586 3.698857 17 H 4.507760 4.133840 3.018573 3.127214 4.070464 18 O 3.832252 3.235950 2.892672 3.245711 3.883554 11 12 13 14 15 11 H 0.000000 12 C 3.404787 0.000000 13 H 3.674377 1.090792 0.000000 14 H 4.225772 1.090747 1.788025 0.000000 15 H 3.693473 1.090171 1.783948 1.782988 0.000000 16 H 3.083704 2.629133 2.397732 2.937540 3.641187 17 H 2.544255 4.204906 4.284847 4.593564 5.017140 18 O 2.548158 3.695848 3.983570 3.942445 4.512699 16 17 18 16 H 0.000000 17 H 2.201200 0.000000 18 O 2.082880 0.966796 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 7 0 -0.400306 -0.009860 -0.002095 2 6 0 0.904938 0.575156 0.602646 3 1 0 0.828719 1.654383 0.448605 4 6 0 -0.464536 0.358889 -1.464098 5 1 0 0.439232 -0.003596 -1.951039 6 1 0 -1.350215 -0.101174 -1.902379 7 1 0 -0.526187 1.444288 -1.549884 8 6 0 -0.401368 -1.507385 0.141220 9 1 0 -0.345664 -1.764477 1.200304 10 1 0 -1.323867 -1.902190 -0.284677 11 1 0 0.456231 -1.909661 -0.396011 12 6 0 -1.571040 0.581849 0.733204 13 1 0 -1.521246 0.290681 1.783238 14 1 0 -1.537228 1.668386 0.643629 15 1 0 -2.493007 0.205439 0.289622 16 1 0 0.873331 0.340537 1.670840 17 1 0 2.457395 -0.592168 0.460020 18 8 0 2.004585 0.085939 -0.059429 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5525830 2.6804321 2.6735468 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.35131 -14.63752 -10.47074 -10.41272 -10.41093 Alpha occ. eigenvalues -- -10.40417 -1.24403 -1.17539 -0.92491 -0.91949 Alpha occ. eigenvalues -- -0.90385 -0.80328 -0.73458 -0.70801 -0.69722 Alpha occ. eigenvalues -- -0.66944 -0.63565 -0.60343 -0.59482 -0.58363 Alpha occ. eigenvalues -- -0.57758 -0.57475 -0.57240 -0.52931 -0.48762 Alpha virt. eigenvalues -- -0.12458 -0.09722 -0.06801 -0.06444 -0.06155 Alpha virt. eigenvalues -- -0.05043 -0.02874 -0.02501 -0.01878 -0.01201 Alpha virt. eigenvalues -- 0.00027 0.00600 0.01062 0.02302 0.03739 Alpha virt. eigenvalues -- 0.04675 0.07485 0.29050 0.29680 0.30070 Alpha virt. eigenvalues -- 0.31336 0.33230 0.37271 0.42204 0.43048 Alpha virt. eigenvalues -- 0.46486 0.53802 0.54798 0.56261 0.58431 Alpha virt. eigenvalues -- 0.59622 0.62393 0.64453 0.66461 0.66785 Alpha virt. eigenvalues -- 0.68395 0.69451 0.70826 0.72209 0.73163 Alpha virt. eigenvalues -- 0.74013 0.74219 0.75658 0.77511 0.78096 Alpha virt. eigenvalues -- 0.83385 0.89921 0.99103 1.03814 1.06066 Alpha virt. eigenvalues -- 1.19270 1.26013 1.26808 1.27809 1.30650 Alpha virt. eigenvalues -- 1.31472 1.42941 1.43195 1.55168 1.60227 Alpha virt. eigenvalues -- 1.60800 1.62957 1.63723 1.64984 1.65630 Alpha virt. eigenvalues -- 1.68970 1.69918 1.72333 1.82405 1.82531 Alpha virt. eigenvalues -- 1.83680 1.85788 1.86327 1.87876 1.89290 Alpha virt. eigenvalues -- 1.90829 1.91282 1.91710 1.93142 1.93507 Alpha virt. eigenvalues -- 2.05322 2.11106 2.11940 2.14358 2.20437 Alpha virt. eigenvalues -- 2.22426 2.23110 2.27110 2.39901 2.40663 Alpha virt. eigenvalues -- 2.41754 2.44846 2.45107 2.46134 2.47683 Alpha virt. eigenvalues -- 2.48936 2.50535 2.52998 2.63701 2.66911 Alpha virt. eigenvalues -- 2.68461 2.70208 2.73449 2.74433 2.74800 Alpha virt. eigenvalues -- 2.76837 2.81848 2.97621 3.03961 3.04958 Alpha virt. eigenvalues -- 3.06836 3.21017 3.22190 3.22352 3.23885 Alpha virt. eigenvalues -- 3.25581 3.28285 3.31120 3.33355 3.79778 Alpha virt. eigenvalues -- 3.98782 4.31197 4.33468 4.34010 4.34743 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.962690 0.165938 -0.048983 0.234239 -0.028647 -0.029299 2 C 0.165938 4.733982 0.402653 -0.039818 -0.005827 0.003544 3 H -0.048983 0.402653 0.530588 -0.004792 -0.000244 -0.000042 4 C 0.234239 -0.039818 -0.004792 4.938371 0.389113 0.391129 5 H -0.028647 -0.005827 -0.000244 0.389113 0.473927 -0.022297 6 H -0.029299 0.003544 -0.000042 0.391129 -0.022297 0.505056 7 H -0.030300 -0.002216 0.003710 0.389073 -0.021538 -0.024012 8 C 0.225085 -0.033149 0.004592 -0.046617 -0.002999 -0.003238 9 H -0.030455 -0.002094 -0.000034 0.003935 0.000013 0.000050 10 H -0.028501 0.003677 -0.000144 -0.003375 -0.000305 0.003401 11 H -0.032507 -0.003735 0.000225 -0.002796 0.003207 -0.000542 12 C 0.232403 -0.035606 -0.000485 -0.043567 0.003707 -0.003268 13 H -0.029728 -0.003345 -0.000400 0.003940 -0.000182 -0.000010 14 H -0.029906 -0.002566 0.004619 -0.003443 0.000018 -0.000320 15 H -0.027534 0.002800 -0.000247 -0.002418 0.000006 0.003079 16 H -0.039464 0.386322 -0.033461 0.004336 0.000340 -0.000158 17 H 0.000488 -0.025473 0.005452 0.000029 -0.000291 -0.000005 18 O -0.062545 0.274752 -0.037709 -0.004547 0.011077 0.000072 7 8 9 10 11 12 1 N -0.030300 0.225085 -0.030455 -0.028501 -0.032507 0.232403 2 C -0.002216 -0.033149 -0.002094 0.003677 -0.003735 -0.035606 3 H 0.003710 0.004592 -0.000034 -0.000144 0.000225 -0.000485 4 C 0.389073 -0.046617 0.003935 -0.003375 -0.002796 -0.043567 5 H -0.021538 -0.002999 0.000013 -0.000305 0.003207 0.003707 6 H -0.024012 -0.003238 0.000050 0.003401 -0.000542 -0.003268 7 H 0.506233 0.003876 -0.000202 0.000018 0.000042 -0.002730 8 C 0.003876 4.942807 0.387532 0.392147 0.386636 -0.042081 9 H -0.000202 0.387532 0.514726 -0.023193 -0.023885 -0.003148 10 H 0.000018 0.392147 -0.023193 0.493679 -0.021883 -0.002647 11 H 0.000042 0.386636 -0.023885 -0.021883 0.498281 0.004098 12 C -0.002730 -0.042081 -0.003148 -0.002647 0.004098 4.920441 13 H 0.000044 -0.003078 0.003256 -0.000386 0.000035 0.389127 14 H 0.003274 0.004069 0.000003 0.000010 -0.000187 0.389733 15 H -0.000520 -0.003454 -0.000343 0.002953 -0.000053 0.391291 16 H -0.000023 -0.005384 0.003608 -0.000040 0.000185 0.000307 17 H 0.000003 0.001963 -0.000044 -0.000018 0.000198 -0.000082 18 O -0.000236 -0.000081 -0.000481 0.000203 0.010585 0.002111 13 14 15 16 17 18 1 N -0.029728 -0.029906 -0.027534 -0.039464 0.000488 -0.062545 2 C -0.003345 -0.002566 0.002800 0.386322 -0.025473 0.274752 3 H -0.000400 0.004619 -0.000247 -0.033461 0.005452 -0.037709 4 C 0.003940 -0.003443 -0.002418 0.004336 0.000029 -0.004547 5 H -0.000182 0.000018 0.000006 0.000340 -0.000291 0.011077 6 H -0.000010 -0.000320 0.003079 -0.000158 -0.000005 0.000072 7 H 0.000044 0.003274 -0.000520 -0.000023 0.000003 -0.000236 8 C -0.003078 0.004069 -0.003454 -0.005384 0.001963 -0.000081 9 H 0.003256 0.000003 -0.000343 0.003608 -0.000044 -0.000481 10 H -0.000386 0.000010 0.002953 -0.000040 -0.000018 0.000203 11 H 0.000035 -0.000187 -0.000053 0.000185 0.000198 0.010585 12 C 0.389127 0.389733 0.391291 0.000307 -0.000082 0.002111 13 H 0.506254 -0.023635 -0.023208 0.003952 -0.000013 0.000026 14 H -0.023635 0.501427 -0.023151 -0.000729 0.000004 0.000045 15 H -0.023208 -0.023151 0.496922 -0.000068 0.000003 -0.000081 16 H 0.003952 -0.000729 -0.000068 0.556252 -0.011222 -0.025098 17 H -0.000013 0.000004 0.000003 -0.011222 0.376977 0.297581 18 O 0.000026 0.000045 -0.000081 -0.025098 0.297581 8.022632 Mulliken atomic charges: 1 1 N -0.402974 2 C 0.180159 3 H 0.174701 4 C -0.202793 5 H 0.200922 6 H 0.176860 7 H 0.175505 8 C -0.208627 9 H 0.170756 10 H 0.184403 11 H 0.182097 12 C -0.199604 13 H 0.177349 14 H 0.180734 15 H 0.184023 16 H 0.160346 17 H 0.354450 18 O -0.488308 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.402974 2 C 0.515205 4 C 0.350494 8 C 0.328629 12 C 0.342503 18 O -0.133858 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 608.4952 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4700 Y= -0.7680 Z= 1.3442 Tot= 2.1348 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4098 YY= -30.0572 ZZ= -30.4705 XY= -2.7839 XZ= 3.0847 YZ= -0.3264 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2361 YY= -0.4114 ZZ= -0.8247 XY= -2.7839 XZ= 3.0847 YZ= -0.3264 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.8546 YYY= -1.1999 ZZZ= -0.5365 XYY= 1.6289 XXY= -7.6354 XXZ= 7.9593 XZZ= 0.8316 YZZ= 0.3253 YYZ= 0.6443 XYZ= -1.4918 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -301.1937 YYYY= -175.2723 ZZZZ= -175.8058 XXXY= -22.6724 XXXZ= 16.5508 YYYX= -1.2872 YYYZ= -1.1496 ZZZX= 2.0147 ZZZY= -3.1564 XXYY= -82.0491 XXZZ= -82.7142 YYZZ= -62.6757 XXYZ= 1.0079 YYXZ= 1.2581 ZZXY= -1.6017 N-N= 2.849019104539D+02 E-N=-1.231890234582D+03 KE= 2.866398825635D+02 1\1\GINC-CX1-14-33-1\FOpt\RB3LYP\6-31G(d,p)\C4H12N1O1(1+)\SCAN-USER-1\ 21-Jan-2013\0\\# opt b3lyp/6-31g(d,p) geom=connectivity\\[N(CH3)3(CH2O H)]+ Optimisation\\1,1\N,-0.0138229667,-0.0470363572,-0.005794598\C,0. 8657579639,0.7995808035,0.9539940774\H,1.4431111916,0.0692028748,1.526 2522582\C,-0.8926552772,-0.9563003869,0.8178853847\H,-1.4702277569,-0. 3443599964,1.5087121287\H,-1.5515647839,-1.507758159,0.1471335588\H,-0 .2588066413,-1.6493926502,1.3720592841\C,-0.8719780283,0.8607450977,-0 .8440214825\H,-0.2285812975,1.5201255675,-1.4289284255\H,-1.4804238053 ,0.252546106,-1.5134628561\H,-1.5150414382,1.4405194231,-0.1835296179\ C,0.8929865337,-0.8616306532,-0.88643909\H,1.5072832482,-0.1912047709, -1.4889310534\H,1.5276364429,-1.4909020825,-0.2611659845\H,0.282952120 7,-1.4877757373,-1.5378008731\H,1.5279163211,1.3898718418,0.3135363867 \H,0.0509401077,2.4695029558,1.5375541957\O,0.0788061757,1.5400320234, 1.8021326569\\Version=EM64L-G09RevC.01\State=1-A\HF=-289.3947144\RMSD= 5.347e-09\RMSF=9.632e-06\Dipole=0.1902451,0.0070857,-0.818041\Quadrupo le=-0.6970689,3.3890923,-2.6920234,0.3085184,0.3447613,0.6602967\PG=C0 1 [X(C4H12N1O1)]\\@ A CHEMICAL PHYSICIST MAKES PRECISE MEASUREMENTS ON IMPURE COMPOUNDS. A THEORETICAL PHYSICAL CHEMIST MAKES IMPRECISE MEASUREMENTS ON PURE COMPOUNDS. AN EXPERIMENTAL PHYSICAL CHEMIST MAKES IMPRECISE MEASUREMENTS ON IMPURE COMPOUNDS. Job cpu time: 0 days 1 hours 14 minutes 47.7 seconds. File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 21 18:53:29 2013.