Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/69686/Gau-31745.inp -scrdir=/home/scan-user-1/run/69686/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 31746. 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.3660655.cx1b/rwf ------------------------------------------- # opt ub3lyp/3-21g nosymm geom=connectivity ------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=5,11=2,16=1,25=1,30=1,71=1,74=-5,116=2/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=5,11=2,16=1,25=1,30=1,71=1,74=-5,116=2/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --- CO1 --- Charge = 1 Multiplicity = 1 Symbolic Z-Matrix: C 3.42099 -2.87882 1.23254 H 4.51092 -2.88454 1.22373 H 3.05269 -1.85295 1.22242 H 3.05174 -3.39969 2.11594 C 1.40874 -3.59007 0.00001 H 1.05664 -2.55853 0.00019 H 1.05598 -4.10553 -0.89325 H 1.05599 -4.10584 0.89309 C 3.42137 -5.01342 -0.00018 H 3.0529 -5.51813 -0.89326 H 4.51127 -5.00204 -0.00015 H 3.05286 -5.51837 0.89276 N 2.91816 -3.59034 0. C 3.40786 -2.89709 -1.20021 H 4.47786 -2.89684 -1.20034 H 3.0512 -3.40145 -2.07389 O 2.89419 -1.44528 -1.19994 H 2.64443 -0.73936 -1.19981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.09 estimate D2E/DX2 ! ! R2 R(1,3) 1.09 estimate D2E/DX2 ! ! R3 R(1,4) 1.09 estimate D2E/DX2 ! ! R4 R(1,13) 1.5094 estimate D2E/DX2 ! ! R5 R(5,6) 1.09 estimate D2E/DX2 ! ! R6 R(5,7) 1.09 estimate D2E/DX2 ! ! R7 R(5,8) 1.09 estimate D2E/DX2 ! ! R8 R(5,13) 1.5094 estimate D2E/DX2 ! ! R9 R(9,10) 1.09 estimate D2E/DX2 ! ! R10 R(9,11) 1.09 estimate D2E/DX2 ! ! R11 R(9,12) 1.09 estimate D2E/DX2 ! ! R12 R(9,13) 1.5094 estimate D2E/DX2 ! ! R13 R(13,14) 1.47 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! R16 R(14,17) 1.54 estimate D2E/DX2 ! ! R17 R(17,18) 0.7488 estimate D2E/DX2 ! ! A1 A(2,1,3) 110.0425 estimate D2E/DX2 ! ! A2 A(2,1,4) 110.0469 estimate D2E/DX2 ! ! A3 A(2,1,13) 108.9079 estimate D2E/DX2 ! ! A4 A(3,1,4) 110.0478 estimate D2E/DX2 ! ! A5 A(3,1,13) 108.8756 estimate D2E/DX2 ! ! A6 A(4,1,13) 108.8876 estimate D2E/DX2 ! ! A7 A(6,5,7) 110.0689 estimate D2E/DX2 ! ! A8 A(6,5,8) 110.0688 estimate D2E/DX2 ! ! A9 A(6,5,13) 108.8565 estimate D2E/DX2 ! ! A10 A(7,5,8) 110.0576 estimate D2E/DX2 ! ! A11 A(7,5,13) 108.8777 estimate D2E/DX2 ! ! A12 A(8,5,13) 108.8776 estimate D2E/DX2 ! ! A13 A(10,9,11) 110.0524 estimate D2E/DX2 ! ! A14 A(10,9,12) 110.0246 estimate D2E/DX2 ! ! A15 A(10,9,13) 108.902 estimate D2E/DX2 ! ! A16 A(11,9,12) 110.0524 estimate D2E/DX2 ! ! A17 A(11,9,13) 108.8752 estimate D2E/DX2 ! ! A18 A(12,9,13) 108.902 estimate D2E/DX2 ! ! A19 A(1,13,5) 109.4536 estimate D2E/DX2 ! ! A20 A(1,13,9) 109.4794 estimate D2E/DX2 ! ! A21 A(1,13,14) 109.4773 estimate D2E/DX2 ! ! A22 A(5,13,9) 109.4839 estimate D2E/DX2 ! ! A23 A(5,13,14) 109.4536 estimate D2E/DX2 ! ! A24 A(9,13,14) 109.4795 estimate D2E/DX2 ! ! A25 A(13,14,15) 109.4712 estimate D2E/DX2 ! ! A26 A(13,14,16) 109.4712 estimate D2E/DX2 ! ! A27 A(13,14,17) 109.4712 estimate D2E/DX2 ! ! A28 A(15,14,16) 109.4713 estimate D2E/DX2 ! ! A29 A(15,14,17) 109.4712 estimate D2E/DX2 ! ! A30 A(16,14,17) 109.4712 estimate D2E/DX2 ! ! A31 L(14,17,18,3,-1) 180.0 estimate D2E/DX2 ! ! A32 L(14,17,18,3,-2) 180.0 estimate D2E/DX2 ! ! D1 D(2,1,13,5) 179.9789 estimate D2E/DX2 ! ! D2 D(2,1,13,9) 59.9692 estimate D2E/DX2 ! ! D3 D(2,1,13,14) -60.0497 estimate D2E/DX2 ! ! D4 D(3,1,13,5) -60.0233 estimate D2E/DX2 ! ! D5 D(3,1,13,9) 179.9669 estimate D2E/DX2 ! ! D6 D(3,1,13,14) 59.9481 estimate D2E/DX2 ! ! D7 D(4,1,13,5) 59.9688 estimate D2E/DX2 ! ! D8 D(4,1,13,9) -60.041 estimate D2E/DX2 ! ! D9 D(4,1,13,14) 179.9402 estimate D2E/DX2 ! ! D10 D(6,5,13,1) 59.9902 estimate D2E/DX2 ! ! D11 D(6,5,13,9) 179.9972 estimate D2E/DX2 ! ! D12 D(6,5,13,14) -59.9958 estimate D2E/DX2 ! ! D13 D(7,5,13,1) 179.9906 estimate D2E/DX2 ! ! D14 D(7,5,13,9) -60.0024 estimate D2E/DX2 ! ! D15 D(7,5,13,14) 60.0047 estimate D2E/DX2 ! ! D16 D(8,5,13,1) -60.0101 estimate D2E/DX2 ! ! D17 D(8,5,13,9) 59.9969 estimate D2E/DX2 ! ! D18 D(8,5,13,14) -179.9961 estimate D2E/DX2 ! ! D19 D(10,9,13,1) 179.9868 estimate D2E/DX2 ! ! D20 D(10,9,13,5) 59.9956 estimate D2E/DX2 ! ! D21 D(10,9,13,14) -59.9956 estimate D2E/DX2 ! ! D22 D(11,9,13,1) -60.0072 estimate D2E/DX2 ! ! D23 D(11,9,13,5) -179.9985 estimate D2E/DX2 ! ! D24 D(11,9,13,14) 60.0103 estimate D2E/DX2 ! ! D25 D(12,9,13,1) 59.9987 estimate D2E/DX2 ! ! D26 D(12,9,13,5) -59.9925 estimate D2E/DX2 ! ! D27 D(12,9,13,14) -179.9838 estimate D2E/DX2 ! ! D28 D(1,13,14,15) 60.0106 estimate D2E/DX2 ! ! D29 D(1,13,14,16) -179.9894 estimate D2E/DX2 ! ! D30 D(1,13,14,17) -59.9894 estimate D2E/DX2 ! ! D31 D(5,13,14,15) 179.982 estimate D2E/DX2 ! ! D32 D(5,13,14,16) -60.018 estimate D2E/DX2 ! ! D33 D(5,13,14,17) 59.982 estimate D2E/DX2 ! ! D34 D(9,13,14,15) -60.0082 estimate D2E/DX2 ! ! D35 D(9,13,14,16) 59.9918 estimate D2E/DX2 ! ! D36 D(9,13,14,17) 179.9918 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 6 0 3.420986 -2.878823 1.232537 2 1 0 4.510924 -2.884537 1.223732 3 1 0 3.052695 -1.852953 1.222420 4 1 0 3.051742 -3.399686 2.115945 5 6 0 1.408736 -3.590066 0.000006 6 1 0 1.056643 -2.558529 0.000187 7 1 0 1.055980 -4.105528 -0.893250 8 1 0 1.055988 -4.105836 0.893087 9 6 0 3.421368 -5.013420 -0.000179 10 1 0 3.052901 -5.518128 -0.893264 11 1 0 4.511270 -5.002036 -0.000154 12 1 0 3.052863 -5.518367 0.892755 13 7 0 2.918164 -3.590336 0.000000 14 6 0 3.407857 -2.897086 -1.200210 15 1 0 4.477857 -2.896839 -1.200341 16 1 0 3.051200 -3.401446 -2.073890 17 8 0 2.894189 -1.445279 -1.199940 18 1 0 2.644426 -0.739361 -1.199808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089989 0.000000 3 H 1.090023 1.786225 0.000000 4 H 1.089977 1.786235 1.786273 0.000000 5 C 2.464579 3.408643 2.685974 2.685686 0.000000 6 H 2.685404 3.679049 2.444568 3.027276 1.089972 7 H 3.408376 4.231911 3.679270 3.679203 1.089974 8 H 2.685890 3.679331 3.028330 2.444803 1.089974 9 C 2.464973 2.686491 3.408698 2.686772 2.465081 10 H 3.408878 3.680123 4.231977 3.680100 2.686751 11 H 2.686313 2.445751 3.679518 3.029129 3.408721 12 H 2.686663 3.028621 3.680209 2.446427 2.686726 13 N 1.509380 2.128980 2.128593 2.128712 1.509428 14 C 2.432851 2.663158 2.661859 3.372879 2.432535 15 H 2.652583 2.424330 2.998426 3.644779 3.367625 16 H 3.367839 3.643117 3.641908 4.189836 2.652228 17 O 2.872196 3.249536 2.461534 3.852223 2.871681 18 H 3.331163 3.736194 2.697028 4.270533 3.330616 6 7 8 9 10 6 H 0.000000 7 H 1.786459 0.000000 8 H 1.786457 1.786337 0.000000 9 C 3.408580 2.686430 2.686383 0.000000 10 H 3.680017 2.446044 3.028742 1.090000 0.000000 11 H 4.231451 3.679725 3.679678 1.089961 1.786291 12 H 3.679975 3.028774 2.445967 1.089999 1.786019 13 N 2.128353 2.128626 2.128625 1.509431 2.128957 14 C 2.661538 2.661932 3.372575 2.432926 2.662719 15 H 3.641487 3.642043 4.189666 2.652635 2.999325 16 H 2.998427 2.422921 3.644172 2.652501 2.423680 17 O 2.460936 3.248076 3.852052 3.801181 4.087461 18 H 2.696371 3.734731 4.270421 4.506698 4.805979 11 12 13 14 15 11 H 0.000000 12 H 1.786291 0.000000 13 N 2.128587 2.128957 0.000000 14 C 2.662418 3.373076 1.470000 0.000000 15 H 2.423514 3.644732 2.086720 1.070000 0.000000 16 H 2.999012 3.644495 2.086720 1.070000 1.747303 17 O 4.087170 4.581986 2.457987 1.540000 2.148263 18 H 4.805692 5.233024 3.105242 2.288800 2.831286 16 17 18 16 H 0.000000 17 O 2.148263 0.000000 18 H 2.831286 0.748800 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6481677 2.6337049 2.6261520 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 78 basis functions, 126 primitive gaussians, 78 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.7354610568 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 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 and R2 ints in memory in canonical form, NReq=10579466. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -287.660510782 A.U. after 13 cycles Convg = 0.9251D-08 -V/T = 2.0073 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.14990 -14.57701 -10.43864 -10.36082 -10.34766 Alpha occ. eigenvalues -- -10.34717 -1.22859 -1.16845 -0.94893 -0.93518 Alpha occ. eigenvalues -- -0.93002 -0.82009 -0.74129 -0.72085 -0.71494 Alpha occ. eigenvalues -- -0.66888 -0.64054 -0.61373 -0.59513 -0.59260 Alpha occ. eigenvalues -- -0.58313 -0.57991 -0.57863 -0.44044 -0.42732 Alpha virt. eigenvalues -- -0.11885 -0.10580 -0.05995 -0.05539 -0.04491 Alpha virt. eigenvalues -- -0.04194 -0.00357 -0.00331 0.00242 0.00850 Alpha virt. eigenvalues -- 0.01154 0.02448 0.02786 0.03531 0.05205 Alpha virt. eigenvalues -- 0.05867 0.10909 0.42485 0.44444 0.44981 Alpha virt. eigenvalues -- 0.45078 0.47668 0.51361 0.57918 0.60130 Alpha virt. eigenvalues -- 0.60267 0.75230 0.77599 0.77749 0.80845 Alpha virt. eigenvalues -- 0.83982 0.84747 0.85221 0.90203 0.90702 Alpha virt. eigenvalues -- 0.91946 0.94135 0.95885 0.98243 0.99052 Alpha virt. eigenvalues -- 1.19030 1.23568 1.24363 1.25942 1.27043 Alpha virt. eigenvalues -- 1.45127 1.47363 1.75653 1.79963 1.82228 Alpha virt. eigenvalues -- 1.89636 2.57540 2.84256 Beta occ. eigenvalues -- -19.14990 -14.57701 -10.43864 -10.36082 -10.34766 Beta occ. eigenvalues -- -10.34717 -1.22859 -1.16845 -0.94893 -0.93518 Beta occ. eigenvalues -- -0.93002 -0.82009 -0.74129 -0.72085 -0.71494 Beta occ. eigenvalues -- -0.66888 -0.64054 -0.61373 -0.59513 -0.59260 Beta occ. eigenvalues -- -0.58313 -0.57991 -0.57863 -0.44044 -0.42732 Beta virt. eigenvalues -- -0.11885 -0.10580 -0.05995 -0.05539 -0.04491 Beta virt. eigenvalues -- -0.04194 -0.00357 -0.00331 0.00242 0.00850 Beta virt. eigenvalues -- 0.01154 0.02448 0.02786 0.03531 0.05205 Beta virt. eigenvalues -- 0.05867 0.10909 0.42485 0.44444 0.44981 Beta virt. eigenvalues -- 0.45078 0.47668 0.51361 0.57918 0.60130 Beta virt. eigenvalues -- 0.60267 0.75230 0.77599 0.77749 0.80845 Beta virt. eigenvalues -- 0.83982 0.84747 0.85221 0.90203 0.90702 Beta virt. eigenvalues -- 0.91946 0.94135 0.95885 0.98243 0.99052 Beta virt. eigenvalues -- 1.19030 1.23568 1.24363 1.25942 1.27043 Beta virt. eigenvalues -- 1.45127 1.47363 1.75653 1.79963 1.82228 Beta virt. eigenvalues -- 1.89636 2.57540 2.84256 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.385978 0.360767 0.344882 0.356820 -0.065312 -0.002131 2 H 0.360767 0.435679 -0.019416 -0.021114 0.002906 0.000024 3 H 0.344882 -0.019416 0.420199 -0.017556 -0.002133 0.003350 4 H 0.356820 -0.021114 -0.017556 0.437716 -0.001580 -0.000146 5 C -0.065312 0.002906 -0.002133 -0.001580 5.386060 0.344880 6 H -0.002131 0.000024 0.003350 -0.000146 0.344880 0.420158 7 H 0.002908 -0.000087 0.000024 0.000012 0.360785 -0.019401 8 H -0.001577 0.000012 -0.000146 0.002354 0.356809 -0.017537 9 C -0.064414 -0.001259 0.003096 -0.001225 -0.064379 0.003096 10 H 0.003096 -0.000020 -0.000074 0.000014 -0.001237 -0.000016 11 H -0.001239 0.002617 -0.000017 -0.000220 0.003098 -0.000074 12 H -0.001543 -0.000225 -0.000041 0.002242 -0.001544 -0.000041 13 N 0.171168 -0.025987 -0.028553 -0.025494 0.171064 -0.028575 14 C -0.066973 -0.001269 0.000508 0.003529 -0.067063 0.000506 15 H -0.004005 0.003386 -0.000393 -0.000080 0.003767 0.000271 16 H 0.003764 -0.000068 0.000271 -0.000055 -0.004014 -0.000392 17 O -0.003703 -0.000326 0.016321 0.000167 -0.003707 0.016342 18 H 0.000394 -0.000001 0.000248 -0.000005 0.000395 0.000248 7 8 9 10 11 12 1 C 0.002908 -0.001577 -0.064414 0.003096 -0.001239 -0.001543 2 H -0.000087 0.000012 -0.001259 -0.000020 0.002617 -0.000225 3 H 0.000024 -0.000146 0.003096 -0.000074 -0.000017 -0.000041 4 H 0.000012 0.002354 -0.001225 0.000014 -0.000220 0.002242 5 C 0.360785 0.356809 -0.064379 -0.001237 0.003098 -0.001544 6 H -0.019401 -0.017537 0.003096 -0.000016 -0.000074 -0.000041 7 H 0.435701 -0.021114 -0.001258 0.002614 -0.000020 -0.000225 8 H -0.021114 0.437744 -0.001227 -0.000220 0.000014 0.002244 9 C -0.001258 -0.001227 5.369975 0.358588 0.358603 0.363346 10 H 0.002614 -0.000220 0.358588 0.429065 -0.020731 -0.019283 11 H -0.000020 0.000014 0.358603 -0.020731 0.429065 -0.019256 12 H -0.000225 0.002244 0.363346 -0.019283 -0.019256 0.410964 13 N -0.026008 -0.025504 0.167725 -0.026655 -0.026680 -0.021984 14 C -0.001275 0.003533 -0.062462 -0.000687 -0.000686 0.002161 15 H -0.000068 -0.000055 0.001184 -0.000431 0.003338 -0.000108 16 H 0.003398 -0.000080 0.001189 0.003335 -0.000432 -0.000108 17 O -0.000330 0.000167 0.001000 -0.000004 -0.000004 -0.000013 18 H -0.000001 -0.000005 -0.000025 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.171168 -0.066973 -0.004005 0.003764 -0.003703 0.000394 2 H -0.025987 -0.001269 0.003386 -0.000068 -0.000326 -0.000001 3 H -0.028553 0.000508 -0.000393 0.000271 0.016321 0.000248 4 H -0.025494 0.003529 -0.000080 -0.000055 0.000167 -0.000005 5 C 0.171064 -0.067063 0.003767 -0.004014 -0.003707 0.000395 6 H -0.028575 0.000506 0.000271 -0.000392 0.016342 0.000248 7 H -0.026008 -0.001275 -0.000068 0.003398 -0.000330 -0.000001 8 H -0.025504 0.003533 -0.000055 -0.000080 0.000167 -0.000005 9 C 0.167725 -0.062462 0.001184 0.001189 0.001000 -0.000025 10 H -0.026655 -0.000687 -0.000431 0.003335 -0.000004 0.000000 11 H -0.026680 -0.000686 0.003338 -0.000432 -0.000004 0.000000 12 H -0.021984 0.002161 -0.000108 -0.000108 -0.000013 0.000000 13 N 7.329484 0.102506 -0.035747 -0.035747 -0.033672 0.000670 14 C 0.102506 4.995529 0.348360 0.348348 0.317862 -0.024430 15 H -0.035747 0.348360 0.462570 -0.037210 -0.026135 0.000652 16 H -0.035747 0.348348 -0.037210 0.462587 -0.026138 0.000652 17 O -0.033672 0.317862 -0.026135 -0.026138 8.005938 0.347617 18 H 0.000670 -0.024430 0.000652 0.000652 0.347617 0.299867 Mulliken atomic charges: 1 1 C -0.418880 2 H 0.264382 3 H 0.279430 4 H 0.264622 5 C -0.418796 6 H 0.279438 7 H 0.264345 8 H 0.264588 9 C -0.431554 10 H 0.272646 11 H 0.272624 12 H 0.283414 13 N -0.602013 14 C 0.102003 15 H 0.280705 16 H 0.280704 17 O -0.611382 18 H 0.373724 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.389554 5 C 0.389574 9 C 0.397130 13 N -0.602013 14 C 0.663412 17 O -0.237657 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Mulliken atomic spin densities: 1 1 C 0.000000 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 C 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 N 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 H 0.000000 Sum of Mulliken atomic spin densities = 0.00000 Electronic spatial extent (au): = 3982.9664 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 14.0645 Y= -17.4349 Z= 0.0311 Tot= 22.4006 Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.7750 YY= 35.8411 ZZ= -30.8783 XY= -52.4265 XZ= -0.0390 YZ= 0.0970 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.5290 YY= 30.5952 ZZ= -36.1242 XY= -52.4265 XZ= -0.0390 YZ= 0.0970 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -144.8795 YYY= 52.2495 ZZZ= 16.4571 XYY= 111.2594 XXY= -58.5041 XXZ= 4.3054 XZZ= -88.9584 YZZ= 100.0645 YYZ= 0.8443 XYZ= 2.3513 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1359.3808 YYYY= -1327.0083 ZZZZ= -209.8872 XXXY= 393.2673 XXXZ= 36.8570 YYYX= 120.4476 YYYZ= -0.0935 ZZZX= 45.2432 ZZZY= -19.2462 XXYY= -58.4180 XXZZ= -322.2148 YYZZ= -404.0924 XXYZ= 7.9324 YYXZ= -5.5605 ZZXY= 291.3894 N-N= 2.847354610568D+02 E-N=-1.842015859789D+03 KE= 4.283698595214D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00000 0.00000 0.00000 0.00000 2 H(1) 0.00000 0.00000 0.00000 0.00000 3 H(1) 0.00000 0.00000 0.00000 0.00000 4 H(1) 0.00000 0.00000 0.00000 0.00000 5 C(13) 0.00000 0.00000 0.00000 0.00000 6 H(1) 0.00000 0.00000 0.00000 0.00000 7 H(1) 0.00000 0.00000 0.00000 0.00000 8 H(1) 0.00000 0.00000 0.00000 0.00000 9 C(13) 0.00000 0.00000 0.00000 0.00000 10 H(1) 0.00000 0.00000 0.00000 0.00000 11 H(1) 0.00000 0.00000 0.00000 0.00000 12 H(1) 0.00000 0.00000 0.00000 0.00000 13 N(14) 0.00000 0.00000 0.00000 0.00000 14 C(13) 0.00000 0.00000 0.00000 0.00000 15 H(1) 0.00000 0.00000 0.00000 0.00000 16 H(1) 0.00000 0.00000 0.00000 0.00000 17 O(17) 0.00000 0.00000 0.00000 0.00000 18 H(1) 0.00000 0.00000 0.00000 0.00000 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 4 Atom 0.000000 0.000000 0.000000 5 Atom 0.000000 0.000000 0.000000 6 Atom 0.000000 0.000000 0.000000 7 Atom 0.000000 0.000000 0.000000 8 Atom 0.000000 0.000000 0.000000 9 Atom 0.000000 0.000000 0.000000 10 Atom 0.000000 0.000000 0.000000 11 Atom 0.000000 0.000000 0.000000 12 Atom 0.000000 0.000000 0.000000 13 Atom 0.000000 0.000000 0.000000 14 Atom 0.000000 0.000000 0.000000 15 Atom 0.000000 0.000000 0.000000 16 Atom 0.000000 0.000000 0.000000 17 Atom 0.000000 0.000000 0.000000 18 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 4 Atom 0.000000 0.000000 0.000000 5 Atom 0.000000 0.000000 0.000000 6 Atom 0.000000 0.000000 0.000000 7 Atom 0.000000 0.000000 0.000000 8 Atom 0.000000 0.000000 0.000000 9 Atom 0.000000 0.000000 0.000000 10 Atom 0.000000 0.000000 0.000000 11 Atom 0.000000 0.000000 0.000000 12 Atom 0.000000 0.000000 0.000000 13 Atom 0.000000 0.000000 0.000000 14 Atom 0.000000 0.000000 0.000000 15 Atom 0.000000 0.000000 0.000000 16 Atom 0.000000 0.000000 0.000000 17 Atom 0.000000 0.000000 0.000000 18 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 2 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 5 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 6 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 7 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 8 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 9 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 10 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 11 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 12 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 13 N(14) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 14 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 15 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 16 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 17 O(17) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 18 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002105739 0.007949971 0.014621475 2 1 0.001144879 -0.000260565 -0.000451114 3 1 0.000750607 -0.001288382 -0.004267378 4 1 -0.000184803 -0.001507603 -0.000302248 5 6 -0.016408679 0.001406847 0.003297452 6 1 0.003890004 -0.000216050 -0.002409162 7 1 0.000134086 -0.000644692 -0.001089315 8 1 0.001037142 -0.001098069 0.000434473 9 6 0.005977435 -0.009990817 -0.003964203 10 1 -0.000758004 -0.001034683 -0.000866066 11 1 0.001442537 -0.000238904 0.000487455 12 1 -0.000437008 0.000935892 0.000172863 13 7 -0.011429188 -0.001685056 0.019571842 14 6 -0.024089406 0.111965893 -0.025362287 15 1 0.014925123 0.003923341 0.003906602 16 1 -0.010032956 -0.004923184 -0.011335663 17 8 0.190330794 -0.562304430 0.014053236 18 1 -0.158398302 0.459010492 -0.006497961 ------------------------------------------------------------------- Cartesian Forces: Max 0.562304430 RMS 0.105758795 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.485549775 RMS 0.054183843 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 --- 0.00244 0.00244 0.00245 0.00766 0.04351 Eigenvalues --- 0.04351 0.04745 0.04902 0.04907 0.05831 Eigenvalues --- 0.05831 0.05832 0.05834 0.05835 0.05837 Eigenvalues --- 0.06065 0.06318 0.14446 0.14449 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 --- 0.22465 0.28519 0.31408 0.31408 0.31413 Eigenvalues --- 0.34810 0.34813 0.34813 0.34814 0.34815 Eigenvalues --- 0.34816 0.34816 0.34816 0.34817 0.35740 Eigenvalues --- 0.37230 0.37230 1.44350 RFO step: Lambda=-1.75665483D-01 EMin= 2.44216101D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.761 Iteration 1 RMS(Cart)= 0.02195550 RMS(Int)= 0.00304660 Iteration 2 RMS(Cart)= 0.00299006 RMS(Int)= 0.00001721 Iteration 3 RMS(Cart)= 0.00000494 RMS(Int)= 0.00001685 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001685 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05978 0.00115 0.00000 0.00167 0.00167 2.06145 R2 2.05984 -0.00143 0.00000 -0.00207 -0.00207 2.05777 R3 2.05976 0.00054 0.00000 0.00078 0.00078 2.06054 R4 2.85231 0.01142 0.00000 0.01774 0.01774 2.87005 R5 2.05975 -0.00145 0.00000 -0.00211 -0.00211 2.05764 R6 2.05975 0.00115 0.00000 0.00167 0.00167 2.06142 R7 2.05975 0.00054 0.00000 0.00078 0.00078 2.06053 R8 2.85241 0.01135 0.00000 0.01763 0.01763 2.87004 R9 2.05980 0.00144 0.00000 0.00210 0.00210 2.06190 R10 2.05973 0.00143 0.00000 0.00208 0.00208 2.06181 R11 2.05980 -0.00014 0.00000 -0.00020 -0.00020 2.05960 R12 2.85241 0.01181 0.00000 0.01835 0.01835 2.87076 R13 2.77790 0.02847 0.00000 0.04064 0.04064 2.81854 R14 2.02201 0.01493 0.00000 0.02073 0.02073 2.04273 R15 2.02201 0.01492 0.00000 0.02072 0.02072 2.04273 R16 2.91018 -0.10804 0.00000 -0.17836 -0.17836 2.73182 R17 1.41503 0.48555 0.00000 0.22814 0.22814 1.64317 A1 1.92060 0.00144 0.00000 0.00247 0.00245 1.92305 A2 1.92068 0.00069 0.00000 0.00188 0.00188 1.92256 A3 1.90080 -0.00001 0.00000 -0.00026 -0.00027 1.90053 A4 1.92070 0.00336 0.00000 0.00812 0.00811 1.92881 A5 1.90024 -0.00501 0.00000 -0.01150 -0.01152 1.88872 A6 1.90045 -0.00061 0.00000 -0.00098 -0.00098 1.89946 A7 1.92107 0.00147 0.00000 0.00252 0.00250 1.92356 A8 1.92106 0.00341 0.00000 0.00822 0.00821 1.92928 A9 1.89990 -0.00507 0.00000 -0.01164 -0.01166 1.88825 A10 1.92087 0.00071 0.00000 0.00192 0.00192 1.92279 A11 1.90027 -0.00003 0.00000 -0.00031 -0.00032 1.89995 A12 1.90027 -0.00062 0.00000 -0.00100 -0.00100 1.89927 A13 1.92078 -0.00001 0.00000 0.00051 0.00050 1.92128 A14 1.92029 0.00026 0.00000 0.00034 0.00034 1.92063 A15 1.90070 0.00068 0.00000 0.00167 0.00167 1.90237 A16 1.92078 0.00027 0.00000 0.00036 0.00036 1.92113 A17 1.90023 0.00067 0.00000 0.00165 0.00164 1.90187 A18 1.90070 -0.00189 0.00000 -0.00454 -0.00454 1.89615 A19 1.91033 -0.00115 0.00000 -0.00237 -0.00237 1.90795 A20 1.91078 0.00120 0.00000 0.00332 0.00332 1.91409 A21 1.91074 0.00031 0.00000 0.00028 0.00028 1.91102 A22 1.91085 0.00120 0.00000 0.00331 0.00331 1.91416 A23 1.91033 0.00030 0.00000 0.00024 0.00024 1.91057 A24 1.91078 -0.00186 0.00000 -0.00478 -0.00478 1.90599 A25 1.91063 0.00073 0.00000 0.00176 0.00171 1.91234 A26 1.91063 0.00066 0.00000 0.00161 0.00156 1.91219 A27 1.91063 -0.01162 0.00000 -0.02341 -0.02348 1.88715 A28 1.91063 0.00427 0.00000 0.01327 0.01324 1.92387 A29 1.91063 0.00296 0.00000 0.00334 0.00327 1.91390 A30 1.91063 0.00300 0.00000 0.00343 0.00336 1.91399 A31 3.14159 0.00930 0.00000 0.03227 0.03227 3.17387 A32 3.14159 -0.00533 0.00000 -0.01849 -0.01849 3.12310 D1 3.14122 0.00076 0.00000 0.00217 0.00216 -3.13980 D2 1.04666 -0.00074 0.00000 -0.00247 -0.00247 1.04419 D3 -1.04806 0.00060 0.00000 0.00119 0.00118 -1.04688 D4 -1.04760 -0.00047 0.00000 -0.00181 -0.00181 -1.04942 D5 3.14102 -0.00197 0.00000 -0.00645 -0.00644 3.13457 D6 1.04629 -0.00062 0.00000 -0.00279 -0.00279 1.04350 D7 1.04665 0.00028 0.00000 0.00063 0.00063 1.04728 D8 -1.04791 -0.00122 0.00000 -0.00401 -0.00401 -1.05192 D9 3.14055 0.00013 0.00000 -0.00036 -0.00035 3.14020 D10 1.04703 0.00049 0.00000 0.00187 0.00187 1.04890 D11 3.14154 0.00199 0.00000 0.00651 0.00651 -3.13513 D12 -1.04712 0.00063 0.00000 0.00283 0.00282 -1.04430 D13 3.14143 -0.00075 0.00000 -0.00215 -0.00214 3.13929 D14 -1.04724 0.00075 0.00000 0.00249 0.00249 -1.04474 D15 1.04728 -0.00061 0.00000 -0.00120 -0.00119 1.04609 D16 -1.04737 -0.00028 0.00000 -0.00060 -0.00060 -1.04798 D17 1.04714 0.00123 0.00000 0.00404 0.00404 1.05118 D18 -3.14152 -0.00013 0.00000 0.00035 0.00035 -3.14117 D19 3.14136 -0.00037 0.00000 -0.00072 -0.00072 3.14065 D20 1.04712 -0.00043 0.00000 -0.00188 -0.00189 1.04523 D21 -1.04712 -0.00039 0.00000 -0.00127 -0.00127 -1.04840 D22 -1.04732 0.00042 0.00000 0.00186 0.00187 -1.04546 D23 -3.14157 0.00036 0.00000 0.00070 0.00070 -3.14087 D24 1.04738 0.00040 0.00000 0.00131 0.00131 1.04869 D25 1.04718 0.00003 0.00000 0.00058 0.00058 1.04776 D26 -1.04707 -0.00003 0.00000 -0.00059 -0.00059 -1.04766 D27 -3.14131 0.00001 0.00000 0.00002 0.00002 -3.14129 D28 1.04738 -0.00251 0.00000 -0.00783 -0.00782 1.03956 D29 -3.14141 0.00357 0.00000 0.01048 0.01048 -3.13093 D30 -1.04701 0.00053 0.00000 0.00134 0.00134 -1.04567 D31 3.14128 -0.00355 0.00000 -0.01041 -0.01040 3.13087 D32 -1.04751 0.00253 0.00000 0.00791 0.00789 -1.03962 D33 1.04688 -0.00051 0.00000 -0.00124 -0.00124 1.04564 D34 -1.04734 -0.00304 0.00000 -0.00914 -0.00913 -1.05647 D35 1.04705 0.00305 0.00000 0.00918 0.00917 1.05622 D36 3.14145 0.00001 0.00000 0.00003 0.00003 3.14148 Item Value Threshold Converged? Maximum Force 0.485550 0.000450 NO RMS Force 0.054184 0.000300 NO Maximum Displacement 0.159921 0.001800 NO RMS Displacement 0.022644 0.001200 NO Predicted change in Energy=-9.077118D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.420273 -2.872271 1.243173 2 1 0 4.511106 -2.876302 1.234542 3 1 0 3.048156 -1.849169 1.219660 4 1 0 3.049618 -3.393455 2.126308 5 6 0 1.397276 -3.587281 0.003972 6 1 0 1.058889 -2.552346 0.001342 7 1 0 1.043353 -4.101796 -0.890448 8 1 0 1.045341 -4.102574 0.898151 9 6 0 3.425397 -5.020666 -0.002622 10 1 0 3.056298 -5.525527 -0.896715 11 1 0 4.516395 -5.008836 -0.002519 12 1 0 3.056694 -5.525193 0.890340 13 7 0 2.916033 -3.589475 0.003008 14 6 0 3.413354 -2.886896 -1.215040 15 1 0 4.494281 -2.878038 -1.211941 16 1 0 3.046216 -3.390216 -2.098422 17 8 0 2.915806 -1.529905 -1.186172 18 1 0 2.631303 -0.708310 -1.196984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090874 0.000000 3 H 1.088927 1.787581 0.000000 4 H 1.090388 1.788474 1.790763 0.000000 5 C 2.477777 3.422825 2.687813 2.696686 0.000000 6 H 2.687123 3.680153 2.436379 3.030832 1.088854 7 H 3.422546 4.247673 3.680506 3.691566 1.090859 8 H 2.696849 3.691670 3.031910 2.455269 1.090386 9 C 2.483472 2.703263 3.419748 2.705803 2.483528 10 H 3.428026 3.698258 4.242018 3.699249 2.705621 11 H 2.705206 2.465370 3.692282 3.048409 3.427793 12 H 2.700866 3.041449 3.690756 2.464138 2.700892 13 N 1.518766 2.137650 2.127526 2.136510 1.518759 14 C 2.458266 2.684330 2.671706 3.399046 2.457865 15 H 2.679759 2.446541 3.010404 3.673774 3.401898 16 H 3.402123 3.676772 3.658483 4.224732 2.679159 17 O 2.821019 3.196502 2.430530 3.803058 2.820491 18 H 3.355528 3.761139 2.704718 4.292931 3.354637 6 7 8 9 10 6 H 0.000000 7 H 1.787827 0.000000 8 H 1.790994 1.788600 0.000000 9 C 3.419500 2.703090 2.705357 0.000000 10 H 3.692689 2.465562 3.047997 1.091110 0.000000 11 H 4.241310 3.697724 3.698748 1.091062 1.788418 12 H 3.690441 3.041514 2.463624 1.089895 1.787054 13 N 2.127117 2.137210 2.136362 1.519141 2.139502 14 C 2.671145 2.682955 3.398667 2.454196 2.681640 15 H 3.657875 3.675574 4.224591 2.682502 3.029251 16 H 3.010067 2.444792 3.672928 2.682260 2.450256 17 O 2.429756 3.195020 3.802850 3.721006 4.008555 18 H 2.703505 3.759161 4.292540 4.544612 4.845241 11 12 13 14 15 11 H 0.000000 12 H 1.787330 0.000000 13 N 2.139106 2.134044 0.000000 14 C 2.681332 3.394178 1.491505 0.000000 15 H 2.450202 3.673373 2.114973 1.080968 0.000000 16 H 3.028888 3.673000 2.114866 1.080964 1.773434 17 O 4.008227 4.504894 2.378230 1.445618 2.075984 18 H 4.845084 5.266900 3.134033 2.314771 2.859830 16 17 18 16 H 0.000000 17 O 2.076045 0.000000 18 H 2.859609 0.869527 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5807235 2.6803503 2.6799961 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 78 basis functions, 126 primitive gaussians, 78 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.8306600032 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not 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 and R2 ints in memory in canonical form, NReq=10579466. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -287.744512099 A.U. after 13 cycles Convg = 0.6157D-08 -V/T = 2.0088 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000948144 0.004576882 0.008056136 2 1 0.000439515 -0.000438073 -0.000680158 3 1 0.000755406 -0.000847994 -0.002682412 4 1 -0.000293285 -0.001040522 -0.000646375 5 6 -0.009095973 0.001032419 0.001942060 6 1 0.002372301 -0.000297485 -0.001764503 7 1 0.000634140 -0.000392517 -0.000582192 8 1 0.001127909 -0.000550588 0.000216296 9 6 0.003220171 -0.005254193 -0.002198894 10 1 -0.000655092 0.000064615 -0.000365536 11 1 0.000486647 0.000477336 0.000338019 12 1 -0.000228582 0.000338776 0.000179789 13 7 -0.006053122 -0.010963618 0.016254821 14 6 -0.015451281 0.084768178 -0.023777207 15 1 0.008672445 -0.003432355 0.004300893 16 1 -0.004796880 -0.008219267 -0.003919150 17 8 0.057128859 -0.187890071 0.015470881 18 1 -0.039211320 0.128068479 -0.010142468 ------------------------------------------------------------------- Cartesian Forces: Max 0.187890071 RMS 0.034883571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.133958809 RMS 0.016461234 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= -8.40D-02 DEPred=-9.08D-02 R= 9.25D-01 SS= 1.41D+00 RLast= 3.01D-01 DXNew= 5.0454D-01 9.0341D-01 Trust test= 9.25D-01 RLast= 3.01D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00244 0.00244 0.00245 0.00766 0.04324 Eigenvalues --- 0.04351 0.04715 0.04918 0.04921 0.05817 Eigenvalues --- 0.05846 0.05850 0.05855 0.05909 0.05913 Eigenvalues --- 0.06222 0.06322 0.14409 0.14489 0.15927 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16020 Eigenvalues --- 0.22556 0.27834 0.31408 0.31411 0.31438 Eigenvalues --- 0.34809 0.34813 0.34813 0.34814 0.34815 Eigenvalues --- 0.34815 0.34816 0.34816 0.34818 0.35471 Eigenvalues --- 0.37191 0.37230 1.56236 RFO step: Lambda=-7.92335831D-02 EMin= 2.44216101D-03 Quartic linear search produced a step of 1.14126. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.924 Iteration 1 RMS(Cart)= 0.04905988 RMS(Int)= 0.04015264 Iteration 2 RMS(Cart)= 0.04175731 RMS(Int)= 0.01484852 Iteration 3 RMS(Cart)= 0.01982042 RMS(Int)= 0.00039271 Iteration 4 RMS(Cart)= 0.00005969 RMS(Int)= 0.00039043 Iteration 5 RMS(Cart)= 0.00000007 RMS(Int)= 0.00039043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06145 0.00045 0.00191 0.00168 0.00359 2.06505 R2 2.05777 -0.00099 -0.00236 -0.00404 -0.00641 2.05136 R3 2.06054 0.00007 0.00089 0.00016 0.00105 2.06159 R4 2.87005 0.00498 0.02024 0.02244 0.04269 2.91274 R5 2.05764 -0.00101 -0.00241 -0.00410 -0.00651 2.05112 R6 2.06142 0.00045 0.00191 0.00170 0.00361 2.06503 R7 2.06053 0.00007 0.00089 0.00016 0.00105 2.06158 R8 2.87004 0.00496 0.02012 0.02237 0.04249 2.91253 R9 2.06190 0.00049 0.00239 0.00179 0.00418 2.06608 R10 2.06181 0.00048 0.00237 0.00176 0.00413 2.06594 R11 2.05960 0.00007 -0.00023 0.00038 0.00015 2.05975 R12 2.87076 0.00507 0.02094 0.02283 0.04377 2.91453 R13 2.81854 0.02314 0.04638 0.09263 0.13901 2.95755 R14 2.04273 0.00866 0.02365 0.03145 0.05511 2.09784 R15 2.04273 0.00866 0.02365 0.03147 0.05511 2.09784 R16 2.73182 -0.06223 -0.20355 -0.32569 -0.52924 2.20258 R17 1.64317 0.13396 0.26037 -0.05558 0.20479 1.84795 A1 1.92305 0.00104 0.00279 0.00303 0.00517 1.92822 A2 1.92256 0.00093 0.00215 0.01074 0.01287 1.93544 A3 1.90053 -0.00072 -0.00031 -0.00823 -0.00883 1.89169 A4 1.92881 0.00230 0.00925 0.02859 0.03772 1.96653 A5 1.88872 -0.00277 -0.01314 -0.03083 -0.04433 1.84439 A6 1.89946 -0.00092 -0.00112 -0.00467 -0.00586 1.89360 A7 1.92356 0.00105 0.00285 0.00303 0.00521 1.92877 A8 1.92928 0.00234 0.00937 0.02905 0.03830 1.96758 A9 1.88825 -0.00282 -0.01330 -0.03136 -0.04503 1.84321 A10 1.92279 0.00094 0.00219 0.01091 0.01308 1.93587 A11 1.89995 -0.00073 -0.00037 -0.00844 -0.00911 1.89084 A12 1.89927 -0.00092 -0.00114 -0.00463 -0.00584 1.89343 A13 1.92128 0.00067 0.00058 0.00930 0.00986 1.93114 A14 1.92063 0.00037 0.00039 0.00139 0.00174 1.92237 A15 1.90237 -0.00045 0.00191 -0.00162 0.00026 1.90263 A16 1.92113 0.00038 0.00041 0.00146 0.00184 1.92297 A17 1.90187 -0.00045 0.00188 -0.00161 0.00024 1.90212 A18 1.89615 -0.00056 -0.00519 -0.00924 -0.01446 1.88170 A19 1.90795 -0.00027 -0.00271 -0.00039 -0.00331 1.90464 A20 1.91409 0.00057 0.00379 0.01193 0.01561 1.92971 A21 1.91102 -0.00002 0.00033 -0.00429 -0.00391 1.90712 A22 1.91416 0.00058 0.00378 0.01190 0.01557 1.92973 A23 1.91057 -0.00005 0.00028 -0.00472 -0.00438 1.90619 A24 1.90599 -0.00081 -0.00546 -0.01447 -0.01984 1.88615 A25 1.91234 -0.00651 0.00195 -0.05083 -0.05000 1.86234 A26 1.91219 -0.00657 0.00178 -0.05135 -0.05069 1.86150 A27 1.88715 -0.00055 -0.02680 -0.01241 -0.04063 1.84653 A28 1.92387 0.00525 0.01511 0.05979 0.07400 1.99787 A29 1.91390 0.00410 0.00373 0.02638 0.02847 1.94238 A30 1.91399 0.00413 0.00383 0.02674 0.02891 1.94291 A31 3.17387 0.01387 0.03683 0.29770 0.33454 3.50840 A32 3.12310 -0.00802 -0.02110 -0.17165 -0.19275 2.93035 D1 -3.13980 0.00038 0.00247 0.00425 0.00651 -3.13329 D2 1.04419 -0.00051 -0.00282 -0.01743 -0.02042 1.02376 D3 -1.04688 0.00014 0.00135 -0.00436 -0.00317 -1.05006 D4 -1.04942 -0.00040 -0.00207 -0.01480 -0.01675 -1.06616 D5 3.13457 -0.00129 -0.00735 -0.03649 -0.04368 3.09089 D6 1.04350 -0.00063 -0.00318 -0.02342 -0.02643 1.01707 D7 1.04728 0.00023 0.00071 -0.00112 -0.00041 1.04687 D8 -1.05192 -0.00066 -0.00457 -0.02280 -0.02734 -1.07926 D9 3.14020 -0.00001 -0.00040 -0.00973 -0.01009 3.13011 D10 1.04890 0.00043 0.00214 0.01547 0.01748 1.06638 D11 -3.13513 0.00131 0.00743 0.03718 0.04444 -3.09069 D12 -1.04430 0.00064 0.00322 0.02383 0.02687 -1.01743 D13 3.13929 -0.00037 -0.00245 -0.00396 -0.00619 3.13310 D14 -1.04474 0.00051 0.00285 0.01775 0.02077 -1.02397 D15 1.04609 -0.00015 -0.00136 0.00440 0.00320 1.04929 D16 -1.04798 -0.00021 -0.00069 0.00151 0.00083 -1.04714 D17 1.05118 0.00067 0.00461 0.02322 0.02779 1.07897 D18 -3.14117 0.00001 0.00040 0.00987 0.01022 -3.13095 D19 3.14065 0.00004 -0.00082 0.00236 0.00167 -3.14086 D20 1.04523 -0.00034 -0.00215 -0.01193 -0.01420 1.03104 D21 -1.04840 -0.00013 -0.00145 -0.00451 -0.00596 -1.05436 D22 -1.04546 0.00032 0.00213 0.01173 0.01398 -1.03148 D23 -3.14087 -0.00006 0.00079 -0.00256 -0.00190 3.14042 D24 1.04869 0.00015 0.00149 0.00485 0.00634 1.05502 D25 1.04776 0.00019 0.00066 0.00709 0.00788 1.05563 D26 -1.04766 -0.00019 -0.00067 -0.00720 -0.00799 -1.05565 D27 -3.14129 0.00001 0.00003 0.00021 0.00024 -3.14105 D28 1.03956 0.00107 -0.00893 -0.00147 -0.01012 1.02944 D29 -3.13093 -0.00068 0.01196 0.00804 0.01983 -3.11110 D30 -1.04567 0.00019 0.00153 0.00335 0.00494 -1.04073 D31 3.13087 0.00070 -0.01187 -0.00745 -0.01916 3.11171 D32 -1.03962 -0.00105 0.00901 0.00206 0.01079 -1.02883 D33 1.04564 -0.00018 -0.00142 -0.00263 -0.00410 1.04154 D34 -1.05647 0.00088 -0.01042 -0.00460 -0.01480 -1.07127 D35 1.05622 -0.00087 0.01046 0.00491 0.01515 1.07137 D36 3.14148 0.00001 0.00004 0.00022 0.00026 -3.14144 Item Value Threshold Converged? Maximum Force 0.133959 0.000450 NO RMS Force 0.016461 0.000300 NO Maximum Displacement 0.407523 0.001800 NO RMS Displacement 0.087836 0.001200 NO Predicted change in Energy=-2.254972D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.403089 -2.865506 1.301579 2 1 0 4.495551 -2.856494 1.276997 3 1 0 3.013604 -1.853748 1.246494 4 1 0 3.038044 -3.409755 2.173757 5 6 0 1.352942 -3.589157 0.044079 6 1 0 1.052892 -2.546048 0.042837 7 1 0 1.006263 -4.088366 -0.864076 8 1 0 1.017667 -4.123234 0.934309 9 6 0 3.446384 -5.015547 -0.040042 10 1 0 3.071089 -5.495694 -0.947770 11 1 0 4.538923 -4.976973 -0.047861 12 1 0 3.095430 -5.552490 0.841189 13 7 0 2.894101 -3.577360 0.032733 14 6 0 3.394017 -2.800897 -1.230845 15 1 0 4.502981 -2.790690 -1.181050 16 1 0 2.978232 -3.329324 -2.114177 17 8 0 2.956204 -1.724875 -1.135884 18 1 0 2.788376 -0.802096 -1.412636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092776 0.000000 3 H 1.085536 1.789580 0.000000 4 H 1.090945 1.798500 1.811511 0.000000 5 C 2.511588 3.454399 2.686121 2.721633 0.000000 6 H 2.685127 3.670344 2.402594 3.037703 1.085407 7 H 3.454015 4.275141 3.671163 3.717133 1.092768 8 H 2.721581 3.717223 3.038386 2.475320 1.090943 9 C 2.534659 2.738038 3.440849 2.765179 2.534593 10 H 3.476734 3.734174 4.252278 3.754486 2.751486 11 H 2.751254 2.500712 3.708973 3.105542 3.476343 12 H 2.743446 3.068984 3.721782 2.523954 2.743415 13 N 1.541355 2.152320 2.111477 2.152393 1.541246 14 C 2.533263 2.739660 2.679368 3.476886 2.532345 15 H 2.716396 2.458939 2.998179 3.712683 3.472929 16 H 3.473186 3.745115 3.670516 4.289106 2.714250 17 O 2.727997 3.077685 2.386551 3.714733 2.727326 18 H 3.464462 3.790663 2.868392 4.441220 3.456906 6 7 8 9 10 6 H 0.000000 7 H 1.789807 0.000000 8 H 1.812037 1.798760 0.000000 9 C 3.440072 2.737314 2.764824 0.000000 10 H 3.708750 2.500216 3.105223 1.093324 0.000000 11 H 4.250886 3.733031 3.754034 1.093248 1.798179 12 H 3.721293 3.068584 2.523598 1.089974 1.790026 13 N 2.110393 2.151587 2.152168 1.542301 2.161646 14 C 2.677326 2.737419 3.476134 2.515040 2.728798 15 H 3.668905 3.743190 4.289270 2.714459 3.069492 16 H 2.995525 2.455109 3.710442 2.713771 2.462171 17 O 2.384597 3.076075 3.714263 3.502809 3.777256 18 H 2.858614 3.778414 4.435484 4.479973 4.725027 11 12 13 14 15 11 H 0.000000 12 H 1.790336 0.000000 13 N 2.161215 2.143659 0.000000 14 C 2.728656 3.457418 1.565068 0.000000 15 H 2.462772 3.701107 2.163473 1.110129 0.000000 16 H 3.069229 3.700053 2.162827 1.110130 1.867006 17 O 3.776895 4.310318 2.191169 1.165557 1.878969 18 H 4.728279 5.266902 3.130872 2.096439 2.635907 16 17 18 16 H 0.000000 17 O 1.879309 0.000000 18 H 2.629655 0.977895 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4210251 2.8122043 2.7899798 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 78 basis functions, 126 primitive gaussians, 78 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 288.2587257960 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not 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 and R2 ints in memory in canonical form, NReq=10579466. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -287.725767897 A.U. after 13 cycles Convg = 0.6136D-08 -V/T = 2.0073 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001273302 -0.004765657 -0.011217790 2 1 -0.000928894 -0.000911363 0.000073902 3 1 -0.000089815 0.002256757 0.004012452 4 1 -0.000418641 0.001730357 -0.000551981 5 6 0.011898866 -0.000216216 -0.003199505 6 1 -0.004442966 0.000796908 0.001473739 7 1 0.000637138 -0.000357831 0.001052178 8 1 -0.000263425 0.001860682 -0.000432721 9 6 -0.004395250 0.006375035 0.003515004 10 1 0.000198489 0.002155226 0.000793959 11 1 -0.001702188 0.001469991 -0.000361492 12 1 0.000519410 -0.001549293 0.000054391 13 7 0.005296923 -0.037196735 0.012844202 14 6 0.102926396 -0.216321147 -0.044201075 15 1 0.002820059 -0.025866550 -0.001565350 16 1 0.012566633 -0.022465143 0.004291524 17 8 -0.134892689 0.309709100 0.043132558 18 1 0.011543256 -0.016704119 -0.009713995 ------------------------------------------------------------------- Cartesian Forces: Max 0.309709100 RMS 0.057607255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.319439896 RMS 0.035380311 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 1 3 2 DE= 1.87D-02 DEPred=-2.25D-03 R=-8.31D+00 Trust test=-8.31D+00 RLast= 7.32D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.53060. Iteration 1 RMS(Cart)= 0.04418961 RMS(Int)= 0.00911595 Iteration 2 RMS(Cart)= 0.00961111 RMS(Int)= 0.00010243 Iteration 3 RMS(Cart)= 0.00003460 RMS(Int)= 0.00009537 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00009537 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06505 -0.00093 -0.00191 0.00000 -0.00191 2.06314 R2 2.05136 0.00205 0.00340 0.00000 0.00340 2.05477 R3 2.06159 -0.00117 -0.00056 0.00000 -0.00056 2.06103 R4 2.91274 -0.00796 -0.02265 0.00000 -0.02265 2.89009 R5 2.05112 0.00199 0.00346 0.00000 0.00346 2.05458 R6 2.06503 -0.00092 -0.00191 0.00000 -0.00191 2.06312 R7 2.06158 -0.00118 -0.00056 0.00000 -0.00056 2.06103 R8 2.91253 -0.00785 -0.02255 0.00000 -0.02255 2.88999 R9 2.06608 -0.00167 -0.00222 0.00000 -0.00222 2.06386 R10 2.06594 -0.00165 -0.00219 0.00000 -0.00219 2.06375 R11 2.05975 0.00064 -0.00008 0.00000 -0.00008 2.05967 R12 2.91453 -0.01000 -0.02322 0.00000 -0.02322 2.89130 R13 2.95755 0.01892 -0.07376 0.00000 -0.07376 2.88379 R14 2.09784 0.00251 -0.02924 0.00000 -0.02924 2.06860 R15 2.09784 0.00257 -0.02924 0.00000 -0.02924 2.06860 R16 2.20258 0.31944 0.28082 0.00000 0.28082 2.48340 R17 1.84795 -0.01499 -0.10866 0.00000 -0.10866 1.73929 A1 1.92822 -0.00116 -0.00274 0.00000 -0.00259 1.92563 A2 1.93544 -0.00002 -0.00683 0.00000 -0.00683 1.92861 A3 1.89169 -0.00132 0.00469 0.00000 0.00476 1.89645 A4 1.96653 -0.00312 -0.02002 0.00000 -0.01999 1.94654 A5 1.84439 0.00611 0.02352 0.00000 0.02361 1.86800 A6 1.89360 -0.00016 0.00311 0.00000 0.00312 1.89673 A7 1.92877 -0.00121 -0.00276 0.00000 -0.00260 1.92617 A8 1.96758 -0.00323 -0.02032 0.00000 -0.02030 1.94728 A9 1.84321 0.00625 0.02389 0.00000 0.02398 1.86720 A10 1.93587 -0.00005 -0.00694 0.00000 -0.00694 1.92893 A11 1.89084 -0.00127 0.00483 0.00000 0.00491 1.89575 A12 1.89343 -0.00013 0.00310 0.00000 0.00312 1.89654 A13 1.93114 0.00135 -0.00523 0.00000 -0.00523 1.92591 A14 1.92237 0.00012 -0.00093 0.00000 -0.00092 1.92146 A15 1.90263 -0.00241 -0.00014 0.00000 -0.00013 1.90249 A16 1.92297 0.00011 -0.00097 0.00000 -0.00097 1.92200 A17 1.90212 -0.00239 -0.00013 0.00000 -0.00012 1.90199 A18 1.88170 0.00321 0.00767 0.00000 0.00768 1.88938 A19 1.90464 0.00169 0.00176 0.00000 0.00181 1.90645 A20 1.92971 -0.00087 -0.00828 0.00000 -0.00826 1.92145 A21 1.90712 -0.00111 0.00207 0.00000 0.00206 1.90918 A22 1.92973 -0.00093 -0.00826 0.00000 -0.00823 1.92150 A23 1.90619 -0.00098 0.00232 0.00000 0.00231 1.90850 A24 1.88615 0.00217 0.01053 0.00000 0.01051 1.89666 A25 1.86234 -0.02109 0.02653 0.00000 0.02681 1.88915 A26 1.86150 -0.02093 0.02690 0.00000 0.02718 1.88869 A27 1.84653 0.02109 0.02156 0.00000 0.02192 1.86845 A28 1.99787 -0.00107 -0.03927 0.00000 -0.03905 1.95883 A29 1.94238 0.01030 -0.01511 0.00000 -0.01472 1.92766 A30 1.94291 0.01040 -0.01534 0.00000 -0.01495 1.92796 A31 3.50840 0.02665 -0.17751 0.00000 -0.17751 3.33090 A32 2.93035 -0.01493 0.10227 0.00000 0.10227 3.03263 D1 -3.13329 -0.00078 -0.00345 0.00000 -0.00340 -3.13669 D2 1.02376 -0.00018 0.01084 0.00000 0.01088 1.03464 D3 -1.05006 -0.00163 0.00168 0.00000 0.00172 -1.04833 D4 -1.06616 0.00045 0.00889 0.00000 0.00886 -1.05731 D5 3.09089 0.00105 0.02318 0.00000 0.02314 3.11403 D6 1.01707 -0.00040 0.01402 0.00000 0.01398 1.03106 D7 1.04687 0.00010 0.00022 0.00000 0.00022 1.04709 D8 -1.07926 0.00070 0.01450 0.00000 0.01450 -1.06476 D9 3.13011 -0.00074 0.00535 0.00000 0.00534 3.13545 D10 1.06638 -0.00051 -0.00928 0.00000 -0.00925 1.05713 D11 -3.09069 -0.00107 -0.02358 0.00000 -0.02354 -3.11423 D12 -1.01743 0.00042 -0.01426 0.00000 -0.01421 -1.03164 D13 3.13310 0.00075 0.00328 0.00000 0.00323 3.13633 D14 -1.02397 0.00019 -0.01102 0.00000 -0.01106 -1.03504 D15 1.04929 0.00167 -0.00170 0.00000 -0.00174 1.04755 D16 -1.04714 -0.00012 -0.00044 0.00000 -0.00044 -1.04759 D17 1.07897 -0.00069 -0.01475 0.00000 -0.01474 1.06423 D18 -3.13095 0.00080 -0.00542 0.00000 -0.00541 -3.13636 D19 -3.14086 0.00113 -0.00089 0.00000 -0.00092 3.14140 D20 1.03104 0.00019 0.00753 0.00000 0.00756 1.03860 D21 -1.05436 0.00060 0.00316 0.00000 0.00316 -1.05120 D22 -1.03148 -0.00015 -0.00742 0.00000 -0.00744 -1.03892 D23 3.14042 -0.00108 0.00101 0.00000 0.00104 3.14146 D24 1.05502 -0.00067 -0.00336 0.00000 -0.00336 1.05166 D25 1.05563 0.00049 -0.00418 0.00000 -0.00421 1.05143 D26 -1.05565 -0.00045 0.00424 0.00000 0.00427 -1.05138 D27 -3.14105 -0.00004 -0.00013 0.00000 -0.00013 -3.14117 D28 1.02944 0.01176 0.00537 0.00000 0.00531 1.03475 D29 -3.11110 -0.01257 -0.01052 0.00000 -0.01048 -3.12159 D30 -1.04073 -0.00031 -0.00262 0.00000 -0.00264 -1.04337 D31 3.11171 0.01257 0.01017 0.00000 0.01013 3.12184 D32 -1.02883 -0.01176 -0.00572 0.00000 -0.00566 -1.03449 D33 1.04154 0.00050 0.00217 0.00000 0.00219 1.04373 D34 -1.07127 0.01216 0.00785 0.00000 0.00780 -1.06347 D35 1.07137 -0.01217 -0.00804 0.00000 -0.00799 1.06339 D36 -3.14144 0.00009 -0.00014 0.00000 -0.00014 -3.14158 Item Value Threshold Converged? Maximum Force 0.319440 0.000450 NO RMS Force 0.035380 0.000300 NO Maximum Displacement 0.229976 0.001800 NO RMS Displacement 0.048631 0.001200 NO Predicted change in Energy=-3.286992D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.412422 -2.868951 1.269832 2 1 0 4.504073 -2.867090 1.254030 3 1 0 3.032302 -1.850965 1.230972 4 1 0 3.044024 -3.400483 2.148054 5 6 0 1.376854 -3.588216 0.021760 6 1 0 1.056568 -2.549230 0.019231 7 1 0 1.026472 -4.095924 -0.879014 8 1 0 1.032311 -4.111861 0.914284 9 6 0 3.435429 -5.019318 -0.019699 10 1 0 3.063670 -5.512943 -0.920210 11 1 0 4.527244 -4.995170 -0.023146 12 1 0 3.074654 -5.538682 0.868025 13 7 0 2.906154 -3.584222 0.016417 14 6 0 3.405513 -2.848015 -1.223512 15 1 0 4.499844 -2.838276 -1.198704 16 1 0 3.015830 -3.363045 -2.107344 17 8 0 2.933962 -1.622997 -1.160406 18 1 0 2.698464 -0.742868 -1.290938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091767 0.000000 3 H 1.087335 1.788617 0.000000 4 H 1.090649 1.793190 1.800606 0.000000 5 C 2.493705 3.437733 2.687144 2.708473 0.000000 6 H 2.686312 3.675738 2.420622 3.034221 1.087236 7 H 3.437407 4.260707 3.676308 3.703687 1.091755 8 H 2.708536 3.703783 3.035112 2.464799 1.090648 9 C 2.507489 2.719646 3.430037 2.733675 2.507489 10 H 3.450885 3.715188 4.247193 3.725200 2.727128 11 H 2.726798 2.482023 3.700499 3.075237 3.450578 12 H 2.720846 3.054447 3.705777 2.492250 2.720846 13 N 1.529369 2.144600 2.120197 2.143978 1.529314 14 C 2.493442 2.710242 2.675423 3.435600 2.492801 15 H 2.697610 2.452907 3.005294 3.692733 3.435842 16 H 3.436093 3.709404 3.664835 4.255656 2.696298 17 O 2.772613 3.137279 2.404231 3.757323 2.772037 18 H 3.404044 3.774839 2.774772 4.359931 3.400858 6 7 8 9 10 6 H 0.000000 7 H 1.788858 0.000000 8 H 1.800978 1.793379 0.000000 9 C 3.429552 2.719219 2.733272 0.000000 10 H 3.700622 2.481898 3.074869 1.092149 0.000000 11 H 4.246176 3.714372 3.724724 1.092088 1.793004 12 H 3.705394 3.054300 2.491811 1.089932 1.788454 13 N 2.119477 2.144025 2.143794 1.530012 2.149895 14 C 2.674177 2.708467 3.435049 2.482865 2.703828 15 H 3.663750 3.707856 4.255646 2.698143 3.048605 16 H 3.003884 2.450194 3.691247 2.697696 2.456346 17 O 2.402927 3.135773 3.757001 3.617690 3.899512 18 H 2.770435 3.769381 4.357658 4.521858 4.798378 11 12 13 14 15 11 H 0.000000 12 H 1.788746 0.000000 13 N 2.149482 2.138585 0.000000 14 C 2.703596 3.423987 1.526035 0.000000 15 H 2.456598 3.687103 2.138411 1.094656 0.000000 16 H 3.048292 3.686418 2.138062 1.094655 1.817500 17 O 3.899161 4.412133 2.287376 1.314158 1.982513 18 H 4.799355 5.272806 3.134583 2.221736 2.764818 16 17 18 16 H 0.000000 17 O 1.982716 0.000000 18 H 2.762711 0.920394 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5038459 2.7452828 2.7349538 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 78 basis functions, 126 primitive gaussians, 78 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 286.1796382046 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not 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 and R2 ints in memory in canonical form, NReq=10579466. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -287.763151580 A.U. after 14 cycles Convg = 0.2828D-08 -V/T = 2.0087 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000254705 0.000159170 -0.001120622 2 1 -0.000211823 -0.000668184 -0.000339695 3 1 0.000423242 0.000428280 0.000469395 4 1 -0.000338480 0.000205505 -0.000637464 5 6 0.000908111 0.000540422 -0.000393548 6 1 -0.000743378 0.000025202 -0.000263018 7 1 0.000657308 -0.000372455 0.000186605 8 1 0.000528161 0.000536751 -0.000101649 9 6 -0.000426539 0.000734661 0.000301379 10 1 -0.000241656 0.001049781 0.000162762 11 1 -0.000537953 0.000949006 -0.000009563 12 1 0.000093802 -0.000494433 0.000130221 13 7 -0.000303443 -0.020872563 0.012605788 14 6 0.015628808 0.002501238 -0.027326148 15 1 0.003588882 -0.013661686 0.001812769 16 1 0.003781785 -0.013660403 0.001907917 17 8 -0.018537497 -0.004485264 0.034065571 18 1 -0.004014626 0.047084973 -0.021450700 ------------------------------------------------------------------- Cartesian Forces: Max 0.047084973 RMS 0.010737915 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.049094393 RMS 0.008842693 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 3 2 4 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00244 0.00244 0.00245 0.00766 0.03477 Eigenvalues --- 0.04351 0.04624 0.04963 0.04967 0.05813 Eigenvalues --- 0.05891 0.05895 0.05905 0.06056 0.06062 Eigenvalues --- 0.06453 0.06543 0.14352 0.14544 0.15302 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16046 Eigenvalues --- 0.22734 0.31232 0.31407 0.31411 0.33245 Eigenvalues --- 0.34808 0.34812 0.34813 0.34814 0.34815 Eigenvalues --- 0.34815 0.34816 0.34816 0.34817 0.37055 Eigenvalues --- 0.37230 0.51663 1.21836 RFO step: Lambda=-2.58012558D-02 EMin= 2.44216086D-03 Quartic linear search produced a step of -0.00687. Maximum step size ( 0.252) exceeded in Quadratic search. -- Step size scaled by 0.496 Iteration 1 RMS(Cart)= 0.04623346 RMS(Int)= 0.00458653 Iteration 2 RMS(Cart)= 0.00473260 RMS(Int)= 0.00036477 Iteration 3 RMS(Cart)= 0.00005842 RMS(Int)= 0.00036260 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00036260 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06314 -0.00020 -0.00001 0.00018 0.00017 2.06331 R2 2.05477 0.00028 0.00002 -0.00046 -0.00044 2.05432 R3 2.06103 -0.00050 0.00000 -0.00050 -0.00050 2.06053 R4 2.89009 -0.00139 -0.00014 0.00320 0.00306 2.89315 R5 2.05458 0.00025 0.00002 -0.00052 -0.00050 2.05408 R6 2.06312 -0.00020 -0.00001 0.00019 0.00018 2.06330 R7 2.06103 -0.00051 0.00000 -0.00051 -0.00051 2.06052 R8 2.88999 -0.00135 -0.00014 0.00322 0.00308 2.89307 R9 2.06386 -0.00052 -0.00001 -0.00015 -0.00016 2.06370 R10 2.06375 -0.00052 -0.00001 -0.00015 -0.00016 2.06358 R11 2.05967 0.00031 0.00000 0.00041 0.00041 2.06008 R12 2.89130 -0.00250 -0.00014 0.00182 0.00168 2.89299 R13 2.88379 0.01764 -0.00045 0.03879 0.03834 2.92213 R14 2.06860 0.00351 -0.00018 0.01091 0.01073 2.07933 R15 2.06860 0.00354 -0.00018 0.01095 0.01077 2.07937 R16 2.48340 0.04835 0.00171 0.00713 0.00884 2.49224 R17 1.73929 0.04909 -0.00066 0.04525 0.04459 1.78388 A1 1.92563 0.00001 -0.00002 0.00139 0.00137 1.92701 A2 1.92861 0.00053 -0.00004 0.00199 0.00194 1.93055 A3 1.89645 -0.00104 0.00003 -0.00377 -0.00375 1.89270 A4 1.94654 -0.00020 -0.00012 0.00387 0.00374 1.95028 A5 1.86800 0.00133 0.00014 -0.00113 -0.00099 1.86701 A6 1.89673 -0.00066 0.00002 -0.00274 -0.00273 1.89400 A7 1.92617 0.00000 -0.00002 0.00134 0.00131 1.92748 A8 1.94728 -0.00021 -0.00012 0.00390 0.00378 1.95106 A9 1.86720 0.00133 0.00014 -0.00123 -0.00108 1.86611 A10 1.92893 0.00052 -0.00004 0.00204 0.00199 1.93092 A11 1.89575 -0.00103 0.00003 -0.00376 -0.00374 1.89201 A12 1.89654 -0.00064 0.00002 -0.00269 -0.00268 1.89387 A13 1.92591 0.00098 -0.00003 0.00256 0.00252 1.92843 A14 1.92146 0.00028 -0.00001 0.00149 0.00148 1.92294 A15 1.90249 -0.00136 0.00000 -0.00379 -0.00379 1.89870 A16 1.92200 0.00028 -0.00001 0.00151 0.00150 1.92351 A17 1.90199 -0.00135 0.00000 -0.00377 -0.00378 1.89822 A18 1.88938 0.00113 0.00005 0.00187 0.00192 1.89129 A19 1.90645 0.00059 0.00001 0.00141 0.00142 1.90787 A20 1.92145 -0.00011 -0.00005 0.00164 0.00158 1.92303 A21 1.90918 -0.00041 0.00001 -0.00188 -0.00186 1.90731 A22 1.92150 -0.00012 -0.00005 0.00161 0.00156 1.92306 A23 1.90850 -0.00040 0.00001 -0.00190 -0.00188 1.90662 A24 1.89666 0.00045 0.00006 -0.00094 -0.00088 1.89578 A25 1.88915 -0.01265 0.00016 -0.04253 -0.04329 1.84586 A26 1.88869 -0.01266 0.00016 -0.04258 -0.04333 1.84535 A27 1.86845 0.00675 0.00013 0.01604 0.01635 1.88479 A28 1.95883 0.00277 -0.00024 -0.00611 -0.00878 1.95005 A29 1.92766 0.00748 -0.00009 0.03608 0.03619 1.96385 A30 1.92796 0.00757 -0.00010 0.03651 0.03661 1.96457 A31 3.33090 0.02523 -0.00108 0.19993 0.19885 3.52975 A32 3.03263 -0.01438 0.00062 -0.11423 -0.11361 2.91902 D1 -3.13669 -0.00023 -0.00002 -0.00219 -0.00221 -3.13890 D2 1.03464 -0.00039 0.00007 -0.00611 -0.00604 1.02860 D3 -1.04833 -0.00061 0.00001 -0.00478 -0.00477 -1.05311 D4 -1.05731 -0.00003 0.00005 -0.00320 -0.00315 -1.06045 D5 3.11403 -0.00019 0.00014 -0.00712 -0.00698 3.10706 D6 1.03106 -0.00041 0.00009 -0.00580 -0.00571 1.02534 D7 1.04709 0.00013 0.00000 -0.00076 -0.00076 1.04633 D8 -1.06476 -0.00003 0.00009 -0.00468 -0.00459 -1.06935 D9 3.13545 -0.00025 0.00003 -0.00336 -0.00333 3.13212 D10 1.05713 0.00004 -0.00006 0.00347 0.00342 1.06055 D11 -3.11423 0.00021 -0.00014 0.00740 0.00726 -3.10698 D12 -1.03164 0.00043 -0.00009 0.00605 0.00597 -1.02568 D13 3.13633 0.00023 0.00002 0.00235 0.00237 3.13870 D14 -1.03504 0.00039 -0.00007 0.00628 0.00621 -1.02882 D15 1.04755 0.00062 -0.00001 0.00493 0.00492 1.05247 D16 -1.04759 -0.00011 0.00000 0.00102 0.00101 -1.04657 D17 1.06423 0.00005 -0.00009 0.00495 0.00486 1.06909 D18 -3.13636 0.00027 -0.00003 0.00360 0.00357 -3.13280 D19 3.14140 0.00051 -0.00001 0.00265 0.00264 -3.13914 D20 1.03860 -0.00007 0.00005 -0.00118 -0.00114 1.03746 D21 -1.05120 0.00022 0.00002 0.00076 0.00077 -1.05042 D22 -1.03892 0.00008 -0.00004 0.00122 0.00118 -1.03774 D23 3.14146 -0.00051 0.00001 -0.00261 -0.00260 3.13885 D24 1.05166 -0.00022 -0.00002 -0.00068 -0.00069 1.05097 D25 1.05143 0.00030 -0.00003 0.00195 0.00193 1.05335 D26 -1.05138 -0.00029 0.00003 -0.00188 -0.00185 -1.05323 D27 -3.14117 0.00000 0.00000 0.00006 0.00006 -3.14112 D28 1.03475 0.00571 0.00003 0.02930 0.02857 1.06332 D29 -3.12159 -0.00594 -0.00006 -0.02850 -0.02780 3.13380 D30 -1.04337 -0.00007 -0.00002 0.00063 0.00062 -1.04275 D31 3.12184 0.00594 0.00006 0.02874 0.02804 -3.13330 D32 -1.03449 -0.00571 -0.00004 -0.02906 -0.02833 -1.06282 D33 1.04373 0.00016 0.00001 0.00008 0.00009 1.04382 D34 -1.06347 0.00582 0.00005 0.02900 0.02829 -1.03518 D35 1.06339 -0.00583 -0.00005 -0.02880 -0.02809 1.03530 D36 -3.14158 0.00004 0.00000 0.00033 0.00033 -3.14125 Item Value Threshold Converged? Maximum Force 0.049094 0.000450 NO RMS Force 0.008843 0.000300 NO Maximum Displacement 0.333383 0.001800 NO RMS Displacement 0.046988 0.001200 NO Predicted change in Energy=-1.046192D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.406404 -2.880710 1.291597 2 1 0 4.498000 -2.875543 1.268343 3 1 0 3.021828 -1.864264 1.264584 4 1 0 3.043590 -3.426832 2.162834 5 6 0 1.367550 -3.599461 0.040783 6 1 0 1.041028 -2.562721 0.048683 7 1 0 1.021590 -4.101232 -0.865128 8 1 0 1.032665 -4.136025 0.928969 9 6 0 3.440270 -5.014885 -0.030877 10 1 0 3.066780 -5.493905 -0.938430 11 1 0 4.531573 -4.976940 -0.040033 12 1 0 3.089547 -5.553013 0.849938 13 7 0 2.898387 -3.584404 0.030383 14 6 0 3.391968 -2.815609 -1.217195 15 1 0 4.490932 -2.847237 -1.172329 16 1 0 3.003436 -3.371862 -2.083456 17 8 0 2.918921 -1.586274 -1.151676 18 1 0 2.781319 -0.707339 -1.467357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091856 0.000000 3 H 1.087102 1.789353 0.000000 4 H 1.090384 1.794252 1.802483 0.000000 5 C 2.497612 3.439575 2.691697 2.709615 0.000000 6 H 2.690902 3.679141 2.426896 3.037528 1.086972 7 H 3.439254 4.259041 3.679762 3.702952 1.091849 8 H 2.709603 3.703044 3.038142 2.463574 1.090378 9 C 2.510934 2.717268 3.432160 2.737085 2.510922 10 H 3.452123 3.711341 4.246125 3.727085 2.726748 11 H 2.726431 2.475650 3.697310 3.077263 3.451814 12 H 2.727025 3.054119 3.712598 2.499290 2.726971 13 N 1.530989 2.143312 2.120701 2.143189 1.530946 14 C 2.509678 2.721175 2.683521 3.452471 2.509024 15 H 2.692259 2.440846 3.010490 3.681582 3.434094 16 H 3.434326 3.703323 3.671860 4.246835 2.690783 17 O 2.807630 3.164206 2.434375 3.793307 2.807424 18 H 3.567366 3.890007 2.976545 4.543425 3.554940 6 7 8 9 10 6 H 0.000000 7 H 1.789537 0.000000 8 H 1.802848 1.794468 0.000000 9 C 3.431588 2.716753 2.736834 0.000000 10 H 3.697283 2.475422 3.077115 1.092065 0.000000 11 H 4.245024 3.710475 3.726722 1.092001 1.794432 12 H 3.712181 3.053779 2.498973 1.090149 1.789489 13 N 2.119895 2.142759 2.143049 1.530903 2.147824 14 C 2.682036 2.719461 3.451931 2.499300 2.712329 15 H 3.670648 3.701785 4.246886 2.665615 3.014593 16 H 3.008616 2.438035 3.680025 2.665225 2.412087 17 O 2.433268 3.163382 3.793188 3.644636 3.916237 18 H 2.961323 3.870121 4.533879 4.588316 4.824154 11 12 13 14 15 11 H 0.000000 12 H 1.789790 0.000000 13 N 2.147419 2.140942 0.000000 14 C 2.712151 3.443527 1.546325 0.000000 15 H 2.412339 3.657140 2.127471 1.100334 0.000000 16 H 3.014474 3.656451 2.127093 1.100356 1.821545 17 O 3.915739 4.446414 2.321683 1.318836 2.015360 18 H 4.830127 5.380095 3.245679 2.209134 2.754811 16 17 18 16 H 0.000000 17 O 2.015857 0.000000 18 H 2.743829 0.943989 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4881265 2.7012175 2.6893824 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 78 basis functions, 126 primitive gaussians, 78 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.7557927323 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not 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 and R2 ints in memory in canonical form, NReq=10579466. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -287.775623029 A.U. after 12 cycles Convg = 0.9192D-08 -V/T = 2.0091 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000437296 -0.000384315 -0.002599448 2 1 -0.000266067 -0.000544282 0.000017461 3 1 0.000218199 0.000895930 0.000289586 4 1 -0.000292665 0.000411054 -0.000207186 5 6 0.002520393 0.000562301 -0.000856875 6 1 -0.000769351 0.000579030 -0.000251326 7 1 0.000308762 -0.000366687 0.000383615 8 1 0.000039385 0.000593330 0.000014196 9 6 -0.000341557 0.002895762 -0.001074805 10 1 -0.000005661 0.000590687 0.000296251 11 1 -0.000498547 0.000427709 -0.000002679 12 1 -0.000089886 0.000044469 0.000136516 13 7 -0.001666752 -0.009670000 0.008187515 14 6 0.020780511 -0.012692588 -0.028375337 15 1 -0.000108760 -0.008686179 -0.000473759 16 1 0.004628274 -0.007259752 0.002290952 17 8 -0.032280555 0.014552591 0.048772925 18 1 0.008261575 0.018050939 -0.026547601 ------------------------------------------------------------------- Cartesian Forces: Max 0.048772925 RMS 0.010951342 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.039858550 RMS 0.006956962 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 3 2 4 5 DE= -1.25D-02 DEPred=-1.05D-02 R= 1.19D+00 SS= 1.41D+00 RLast= 2.61D-01 DXNew= 4.2426D-01 7.8410D-01 Trust test= 1.19D+00 RLast= 2.61D-01 DXMaxT set to 4.24D-01 ITU= 1 0 -1 1 0 Use linear search instead of GDIIS. Linear search step of 0.503 exceeds DXMaxT= 0.424 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.06255210 RMS(Int)= 0.02570594 Iteration 2 RMS(Cart)= 0.03712916 RMS(Int)= 0.00527695 Iteration 3 RMS(Cart)= 0.00615351 RMS(Int)= 0.00216435 Iteration 4 RMS(Cart)= 0.00010646 RMS(Int)= 0.00216255 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00216255 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06331 -0.00026 0.00034 0.00000 0.00034 2.06365 R2 2.05432 0.00100 -0.00088 0.00000 -0.00088 2.05344 R3 2.06053 -0.00027 -0.00100 0.00000 -0.00100 2.05952 R4 2.89315 -0.00204 0.00612 0.00000 0.00612 2.89927 R5 2.05408 0.00078 -0.00100 0.00000 -0.00100 2.05308 R6 2.06330 -0.00025 0.00036 0.00000 0.00036 2.06365 R7 2.06052 -0.00029 -0.00102 0.00000 -0.00102 2.05950 R8 2.89307 -0.00212 0.00617 0.00000 0.00617 2.89924 R9 2.06370 -0.00050 -0.00032 0.00000 -0.00032 2.06339 R10 2.06358 -0.00049 -0.00033 0.00000 -0.00033 2.06325 R11 2.06008 0.00012 0.00082 0.00000 0.00082 2.06090 R12 2.89299 -0.00400 0.00337 0.00000 0.00337 2.89636 R13 2.92213 0.00581 0.07668 0.00000 0.07668 2.99881 R14 2.07933 0.00012 0.02146 0.00000 0.02146 2.10079 R15 2.07937 0.00023 0.02155 0.00000 0.02155 2.10092 R16 2.49224 0.03986 0.01768 0.00000 0.01768 2.50992 R17 1.78388 0.02448 0.08917 0.00000 0.08917 1.87306 A1 1.92701 -0.00010 0.00274 0.00000 0.00272 1.92973 A2 1.93055 0.00012 0.00389 0.00000 0.00384 1.93439 A3 1.89270 -0.00052 -0.00750 0.00000 -0.00754 1.88516 A4 1.95028 -0.00034 0.00749 0.00000 0.00748 1.95777 A5 1.86701 0.00094 -0.00197 0.00000 -0.00198 1.86503 A6 1.89400 -0.00008 -0.00546 0.00000 -0.00548 1.88852 A7 1.92748 -0.00010 0.00263 0.00000 0.00260 1.93009 A8 1.95106 -0.00039 0.00756 0.00000 0.00756 1.95862 A9 1.86611 0.00091 -0.00217 0.00000 -0.00218 1.86393 A10 1.93092 0.00010 0.00397 0.00000 0.00392 1.93484 A11 1.89201 -0.00047 -0.00748 0.00000 -0.00751 1.88449 A12 1.89387 -0.00003 -0.00536 0.00000 -0.00538 1.88849 A13 1.92843 0.00044 0.00504 0.00000 0.00497 1.93340 A14 1.92294 0.00029 0.00297 0.00000 0.00298 1.92592 A15 1.89870 -0.00053 -0.00758 0.00000 -0.00761 1.89110 A16 1.92351 0.00029 0.00300 0.00000 0.00302 1.92652 A17 1.89822 -0.00055 -0.00755 0.00000 -0.00758 1.89064 A18 1.89129 0.00003 0.00383 0.00000 0.00385 1.89514 A19 1.90787 0.00024 0.00283 0.00000 0.00280 1.91067 A20 1.92303 0.00039 0.00316 0.00000 0.00314 1.92617 A21 1.90731 -0.00068 -0.00373 0.00000 -0.00372 1.90359 A22 1.92306 0.00029 0.00311 0.00000 0.00309 1.92615 A23 1.90662 -0.00053 -0.00377 0.00000 -0.00376 1.90286 A24 1.89578 0.00027 -0.00176 0.00000 -0.00175 1.89404 A25 1.84586 -0.00478 -0.08658 0.00000 -0.09043 1.75543 A26 1.84535 -0.00470 -0.08667 0.00000 -0.09052 1.75483 A27 1.88479 -0.01030 0.03270 0.00000 0.03294 1.91774 A28 1.95005 -0.00045 -0.01756 0.00000 -0.03261 1.91744 A29 1.96385 0.00873 0.07237 0.00000 0.07268 2.03653 A30 1.96457 0.00909 0.07322 0.00000 0.07353 2.03810 A31 3.52975 0.03421 0.39770 0.00000 0.39770 3.92745 A32 2.91902 -0.01834 -0.22722 0.00000 -0.22722 2.69180 D1 -3.13890 0.00018 -0.00442 0.00000 -0.00441 3.13987 D2 1.02860 -0.00058 -0.01208 0.00000 -0.01208 1.01653 D3 -1.05311 -0.00073 -0.00955 0.00000 -0.00954 -1.06265 D4 -1.06045 0.00030 -0.00630 0.00000 -0.00628 -1.06674 D5 3.10706 -0.00046 -0.01395 0.00000 -0.01395 3.09310 D6 1.02534 -0.00061 -0.01142 0.00000 -0.01142 1.01393 D7 1.04633 0.00038 -0.00153 0.00000 -0.00153 1.04479 D8 -1.06935 -0.00038 -0.00918 0.00000 -0.00920 -1.07855 D9 3.13212 -0.00053 -0.00665 0.00000 -0.00667 3.12546 D10 1.06055 -0.00036 0.00683 0.00000 0.00682 1.06737 D11 -3.10698 0.00046 0.01452 0.00000 0.01452 -3.09246 D12 -1.02568 0.00064 0.01193 0.00000 0.01193 -1.01375 D13 3.13870 -0.00022 0.00474 0.00000 0.00473 -3.13976 D14 -1.02882 0.00060 0.01243 0.00000 0.01242 -1.01640 D15 1.05247 0.00078 0.00984 0.00000 0.00983 1.06231 D16 -1.04657 -0.00040 0.00203 0.00000 0.00204 -1.04453 D17 1.06909 0.00042 0.00972 0.00000 0.00973 1.07882 D18 -3.13280 0.00060 0.00713 0.00000 0.00714 -3.12565 D19 -3.13914 0.00045 0.00529 0.00000 0.00527 -3.13387 D20 1.03746 -0.00029 -0.00227 0.00000 -0.00230 1.03516 D21 -1.05042 0.00002 0.00155 0.00000 0.00152 -1.04890 D22 -1.03774 0.00033 0.00236 0.00000 0.00238 -1.03536 D23 3.13885 -0.00041 -0.00520 0.00000 -0.00519 3.13367 D24 1.05097 -0.00010 -0.00138 0.00000 -0.00136 1.04961 D25 1.05335 0.00039 0.00385 0.00000 0.00386 1.05721 D26 -1.05323 -0.00035 -0.00371 0.00000 -0.00371 -1.05695 D27 -3.14112 -0.00004 0.00011 0.00000 0.00011 -3.14101 D28 1.06332 0.00271 0.05714 0.00000 0.05229 1.11561 D29 3.13380 -0.00230 -0.05560 0.00000 -0.05076 3.08304 D30 -1.04275 0.00044 0.00124 0.00000 0.00123 -1.04152 D31 -3.13330 0.00228 0.05608 0.00000 0.05124 -3.08205 D32 -1.06282 -0.00273 -0.05666 0.00000 -0.05181 -1.11463 D33 1.04382 0.00001 0.00018 0.00000 0.00018 1.04400 D34 -1.03518 0.00248 0.05657 0.00000 0.05173 -0.98345 D35 1.03530 -0.00253 -0.05617 0.00000 -0.05132 0.98398 D36 -3.14125 0.00021 0.00067 0.00000 0.00066 -3.14058 Item Value Threshold Converged? Maximum Force 0.039859 0.000450 NO RMS Force 0.006957 0.000300 NO Maximum Displacement 0.619347 0.001800 NO RMS Displacement 0.088411 0.001200 NO Predicted change in Energy=-2.217084D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.396190 -2.902555 1.335643 2 1 0 4.487576 -2.892585 1.299349 3 1 0 3.004976 -1.888787 1.334953 4 1 0 3.042044 -3.479498 2.189748 5 6 0 1.351391 -3.611764 0.073556 6 1 0 1.014693 -2.579291 0.105119 7 1 0 1.014733 -4.097521 -0.844730 8 1 0 1.033361 -4.175966 0.950072 9 6 0 3.448912 -4.998122 -0.059051 10 1 0 3.071985 -5.443783 -0.981847 11 1 0 4.538744 -4.934551 -0.076655 12 1 0 3.116011 -5.575265 0.804344 13 7 0 2.885121 -3.577564 0.056178 14 6 0 3.369663 -2.739416 -1.201196 15 1 0 4.471462 -2.858817 -1.113779 16 1 0 2.985466 -3.374167 -2.029139 17 8 0 2.896276 -1.500619 -1.127833 18 1 0 2.917182 -0.767987 -1.795101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092035 0.000000 3 H 1.086635 1.790805 0.000000 4 H 1.089852 1.796341 1.806215 0.000000 5 C 2.505403 3.443174 2.700762 2.711840 0.000000 6 H 2.700041 3.685819 2.439368 3.044045 1.086445 7 H 3.442864 4.255536 3.686542 3.701352 1.092038 8 H 2.711679 3.701440 3.044107 2.461031 1.089839 9 C 2.517807 2.712445 3.436320 2.743877 2.517771 10 H 3.454520 3.703561 4.243825 3.730728 2.725915 11 H 2.725623 2.462849 3.690767 3.081213 3.454208 12 H 2.739372 3.053357 3.726124 2.513375 2.739210 13 N 1.534229 2.140684 2.121697 2.141580 1.534210 14 C 2.542218 2.743340 2.699745 3.486196 2.541537 15 H 2.675404 2.413417 3.014602 3.652639 3.422212 16 H 3.422407 3.683352 3.677479 4.220581 2.673570 17 O 2.878203 3.218854 2.495557 3.865689 2.878704 18 H 3.819344 4.068867 3.325830 4.821505 3.745751 6 7 8 9 10 6 H 0.000000 7 H 1.790876 0.000000 8 H 1.806562 1.796613 0.000000 9 C 3.435567 2.711753 2.743931 0.000000 10 H 3.690429 2.462419 3.081503 1.091897 0.000000 11 H 4.242550 3.702596 3.730594 1.091827 1.797240 12 H 3.725630 3.052629 2.513305 1.090582 1.791565 13 N 2.120719 2.140174 2.141529 1.532685 2.143639 14 C 2.697774 2.741754 3.485676 2.532297 2.729529 15 H 3.676017 3.681813 4.220770 2.595127 2.942447 16 H 3.011782 2.410364 3.650931 2.594852 2.321125 17 O 2.494806 3.219356 3.865957 3.698680 3.949776 18 H 3.242087 3.950737 4.764356 4.603331 4.748518 11 12 13 14 15 11 H 0.000000 12 H 1.791883 0.000000 13 N 2.143252 2.145664 0.000000 14 C 2.729462 3.482610 1.586904 0.000000 15 H 2.321384 3.591035 2.098064 1.111692 0.000000 16 H 2.942731 3.590334 2.097614 1.111758 1.819795 17 O 3.948996 4.514901 2.390754 1.328193 2.079931 18 H 4.789862 5.468690 3.364816 2.108079 2.692871 16 17 18 16 H 0.000000 17 O 2.080983 0.000000 18 H 2.617558 0.991178 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4526712 2.6252114 2.6088156 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 78 basis functions, 126 primitive gaussians, 78 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 282.2507148516 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not 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 and R2 ints in memory in canonical form, NReq=10580050. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -287.793068888 A.U. after 14 cycles Convg = 0.2536D-08 -V/T = 2.0096 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000494608 -0.001861662 -0.005625261 2 1 -0.000424767 -0.000165476 0.000762135 3 1 -0.000050862 0.001814205 0.000892065 4 1 -0.000208932 0.000935547 0.000761242 5 6 0.005937522 0.000157312 -0.001842730 6 1 -0.001560934 0.001315234 0.000146911 7 1 -0.000472508 -0.000298780 0.000812377 8 1 -0.001084966 0.000788865 0.000247981 9 6 -0.000612082 0.006709457 -0.002667252 10 1 0.000465670 -0.000367092 0.000514553 11 1 -0.000354774 -0.000622924 -0.000043215 12 1 -0.000345264 0.000886497 0.000199290 13 7 -0.004359234 0.006934200 0.001997870 14 6 0.026353603 -0.055744835 -0.017129754 15 1 -0.005856481 0.003362931 -0.005339220 16 1 0.005459423 0.006732435 0.000926663 17 8 -0.029591336 0.046822681 0.029777185 18 1 0.007200530 -0.017398594 -0.004390840 ------------------------------------------------------------------- Cartesian Forces: Max 0.055744835 RMS 0.012756370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.036208419 RMS 0.006832442 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 5 6 ITU= 0 1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00244 0.00244 0.00245 0.00766 0.02638 Eigenvalues --- 0.04388 0.04545 0.04999 0.05034 0.05915 Eigenvalues --- 0.05927 0.05985 0.05989 0.06121 0.06130 Eigenvalues --- 0.06491 0.06951 0.14361 0.14531 0.15964 Eigenvalues --- 0.15988 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16004 0.16891 Eigenvalues --- 0.25228 0.30332 0.31409 0.31419 0.31558 Eigenvalues --- 0.34803 0.34813 0.34813 0.34814 0.34815 Eigenvalues --- 0.34815 0.34816 0.34817 0.34818 0.36983 Eigenvalues --- 0.37230 0.43366 1.35244 RFO step: Lambda=-1.68139842D-02 EMin= 2.44115219D-03 Quartic linear search produced a step of 0.29867. Iteration 1 RMS(Cart)= 0.04186413 RMS(Int)= 0.02975847 Iteration 2 RMS(Cart)= 0.03657000 RMS(Int)= 0.00912986 Iteration 3 RMS(Cart)= 0.01534059 RMS(Int)= 0.00091746 Iteration 4 RMS(Cart)= 0.00058813 RMS(Int)= 0.00067492 Iteration 5 RMS(Cart)= 0.00000059 RMS(Int)= 0.00067492 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06365 -0.00045 0.00010 -0.00075 -0.00065 2.06300 R2 2.05344 0.00232 -0.00026 0.00529 0.00503 2.05847 R3 2.05952 0.00017 -0.00030 0.00062 0.00032 2.05985 R4 2.89927 -0.00238 0.00183 -0.00055 0.00128 2.90055 R5 2.05308 0.00174 -0.00030 0.00364 0.00335 2.05643 R6 2.06365 -0.00041 0.00011 -0.00061 -0.00051 2.06315 R7 2.05950 0.00011 -0.00030 0.00043 0.00013 2.05963 R8 2.89924 -0.00287 0.00184 -0.00217 -0.00033 2.89891 R9 2.06339 -0.00044 -0.00009 -0.00061 -0.00071 2.06268 R10 2.06325 -0.00039 -0.00010 -0.00047 -0.00057 2.06268 R11 2.06090 -0.00021 0.00024 -0.00051 -0.00027 2.06064 R12 2.89636 -0.00628 0.00101 -0.01239 -0.01139 2.88497 R13 2.99881 -0.01079 0.02290 -0.00340 0.01950 3.01832 R14 2.10079 -0.00658 0.00641 -0.00841 -0.00200 2.09879 R15 2.10092 -0.00642 0.00644 -0.00802 -0.00159 2.09933 R16 2.50992 0.03621 0.00528 0.03650 0.04178 2.55170 R17 1.87306 -0.00975 0.02663 0.02982 0.05645 1.92951 A1 1.92973 -0.00088 0.00081 -0.00404 -0.00324 1.92649 A2 1.93439 -0.00075 0.00115 -0.00228 -0.00114 1.93325 A3 1.88516 0.00047 -0.00225 0.00156 -0.00069 1.88447 A4 1.95777 -0.00129 0.00224 -0.00284 -0.00061 1.95716 A5 1.86503 0.00162 -0.00059 0.00351 0.00291 1.86794 A6 1.88852 0.00104 -0.00164 0.00471 0.00307 1.89158 A7 1.93009 -0.00066 0.00078 -0.00190 -0.00113 1.92896 A8 1.95862 -0.00137 0.00226 -0.00426 -0.00201 1.95661 A9 1.86393 0.00125 -0.00065 0.00090 0.00025 1.86418 A10 1.93484 -0.00085 0.00117 -0.00251 -0.00135 1.93349 A11 1.88449 0.00063 -0.00224 0.00304 0.00078 1.88528 A12 1.88849 0.00121 -0.00161 0.00536 0.00375 1.89224 A13 1.93340 -0.00064 0.00149 0.00061 0.00205 1.93546 A14 1.92592 0.00017 0.00089 -0.00008 0.00082 1.92673 A15 1.89110 0.00110 -0.00227 0.00707 0.00478 1.89587 A16 1.92652 0.00016 0.00090 -0.00048 0.00042 1.92695 A17 1.89064 0.00102 -0.00226 0.00641 0.00413 1.89477 A18 1.89514 -0.00179 0.00115 -0.01358 -0.01243 1.88271 A19 1.91067 -0.00008 0.00084 -0.00113 -0.00058 1.91009 A20 1.92617 0.00085 0.00094 0.01219 0.01306 1.93923 A21 1.90359 -0.00109 -0.00111 -0.01454 -0.01568 1.88791 A22 1.92615 0.00062 0.00092 0.01261 0.01347 1.93962 A23 1.90286 -0.00048 -0.00112 -0.00872 -0.00989 1.89296 A24 1.89404 0.00014 -0.00052 -0.00099 -0.00140 1.89264 A25 1.75543 0.01279 -0.02701 0.06027 0.03139 1.78682 A26 1.75483 0.01368 -0.02703 0.06885 0.04030 1.79513 A27 1.91774 -0.03193 0.00984 -0.13747 -0.12797 1.78977 A28 1.91744 -0.00348 -0.00974 0.04293 0.02855 1.94598 A29 2.03653 0.00441 0.02171 -0.01657 0.00421 2.04073 A30 2.03810 0.00519 0.02196 -0.00572 0.01622 2.05433 A31 3.92745 0.02656 0.11878 0.33463 0.45341 4.38086 A32 2.69180 -0.01035 -0.06786 -0.10724 -0.17510 2.51670 D1 3.13987 0.00049 -0.00132 0.00345 0.00212 -3.14119 D2 1.01653 -0.00078 -0.00361 -0.01938 -0.02300 0.99352 D3 -1.06265 -0.00079 -0.00285 -0.01653 -0.01935 -1.08199 D4 -1.06674 0.00058 -0.00188 0.00141 -0.00048 -1.06722 D5 3.09310 -0.00069 -0.00417 -0.02142 -0.02561 3.06750 D6 1.01393 -0.00070 -0.00341 -0.01857 -0.02195 0.99198 D7 1.04479 0.00053 -0.00046 0.00261 0.00215 1.04694 D8 -1.07855 -0.00074 -0.00275 -0.02021 -0.02298 -1.10153 D9 3.12546 -0.00075 -0.00199 -0.01736 -0.01932 3.10614 D10 1.06737 -0.00089 0.00204 -0.00593 -0.00390 1.06347 D11 -3.09246 0.00052 0.00434 0.01664 0.02098 -3.07148 D12 -1.01375 0.00077 0.00356 0.01763 0.02118 -0.99257 D13 -3.13976 -0.00066 0.00141 -0.00609 -0.00468 3.13875 D14 -1.01640 0.00075 0.00371 0.01649 0.02020 -0.99620 D15 1.06231 0.00099 0.00294 0.01748 0.02040 1.08271 D16 -1.04453 -0.00064 0.00061 -0.00433 -0.00372 -1.04825 D17 1.07882 0.00077 0.00291 0.01824 0.02116 1.09998 D18 -3.12565 0.00102 0.00213 0.01923 0.02136 -3.10429 D19 -3.13387 0.00030 0.00157 0.00334 0.00495 -3.12892 D20 1.03516 -0.00057 -0.00069 -0.01155 -0.01230 1.02286 D21 -1.04890 -0.00044 0.00046 -0.00778 -0.00734 -1.05624 D22 -1.03536 0.00075 0.00071 0.01185 0.01263 -1.02274 D23 3.13367 -0.00012 -0.00155 -0.00304 -0.00462 3.12905 D24 1.04961 0.00002 -0.00041 0.00073 0.00033 1.04994 D25 1.05721 0.00049 0.00115 0.00717 0.00837 1.06558 D26 -1.05695 -0.00037 -0.00111 -0.00772 -0.00887 -1.06582 D27 -3.14101 -0.00024 0.00003 -0.00395 -0.00392 3.13826 D28 1.11561 -0.00152 0.01562 -0.03375 -0.01930 1.09631 D29 3.08304 0.00223 -0.01516 0.04773 0.03397 3.11701 D30 -1.04152 0.00105 0.00037 0.01568 0.01574 -1.02578 D31 -3.08205 -0.00254 0.01530 -0.04890 -0.03470 -3.11676 D32 -1.11463 0.00120 -0.01547 0.03259 0.01857 -1.09606 D33 1.04400 0.00002 0.00005 0.00053 0.00034 1.04434 D34 -0.98345 -0.00199 0.01545 -0.03935 -0.02506 -1.00851 D35 0.98398 0.00175 -0.01533 0.04213 0.02821 1.01219 D36 -3.14058 0.00058 0.00020 0.01008 0.00999 -3.13060 Item Value Threshold Converged? Maximum Force 0.036208 0.000450 NO RMS Force 0.006832 0.000300 NO Maximum Displacement 0.500191 0.001800 NO RMS Displacement 0.074060 0.001200 NO Predicted change in Energy=-1.342764D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.402929 -2.902216 1.337639 2 1 0 4.494255 -2.909912 1.310493 3 1 0 3.030399 -1.878666 1.326152 4 1 0 3.033693 -3.464100 2.195603 5 6 0 1.358560 -3.587607 0.061986 6 1 0 1.039137 -2.547579 0.084876 7 1 0 1.021185 -4.071461 -0.856722 8 1 0 1.018535 -4.140464 0.937560 9 6 0 3.449189 -4.996090 -0.072347 10 1 0 3.072397 -5.434418 -0.998263 11 1 0 4.539281 -4.941210 -0.083032 12 1 0 3.105898 -5.571724 0.787804 13 7 0 2.892576 -3.580584 0.058856 14 6 0 3.391822 -2.723345 -1.192950 15 1 0 4.496445 -2.806868 -1.113349 16 1 0 3.001324 -3.299675 -2.058684 17 8 0 2.851415 -1.509660 -0.951607 18 1 0 2.846748 -1.032676 -1.854386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091690 0.000000 3 H 1.089295 1.790694 0.000000 4 H 1.090024 1.795491 1.808191 0.000000 5 C 2.505294 3.442473 2.704375 2.715446 0.000000 6 H 2.698647 3.683918 2.439945 3.045231 1.088215 7 H 3.443118 4.255377 3.689205 3.706179 1.091770 8 H 2.716369 3.705937 3.051939 2.470021 1.089907 9 C 2.524779 2.712296 3.442312 2.768254 2.524401 10 H 3.460887 3.704749 4.248298 3.752923 2.733510 11 H 2.732599 2.463759 3.693466 3.104968 3.459806 12 H 2.741682 3.047290 3.732853 2.535585 2.741664 13 N 1.534904 2.140507 2.126396 2.144568 1.534035 14 C 2.536927 2.741786 2.681415 3.487014 2.540860 15 H 2.685556 2.426032 2.993662 3.677059 3.440536 16 H 3.443003 3.705686 3.671134 4.257586 2.697929 17 O 2.735695 3.126775 2.314387 3.709177 2.752063 18 H 3.740794 4.031718 3.296248 4.727492 3.523472 6 7 8 9 10 6 H 0.000000 7 H 1.791409 0.000000 8 H 1.806869 1.795611 0.000000 9 C 3.439225 2.713924 2.767686 0.000000 10 H 3.693396 2.466811 3.104848 1.091524 0.000000 11 H 4.243662 3.705679 3.752127 1.091525 1.797958 12 H 3.729753 3.049800 2.535353 1.090441 1.791650 13 N 2.122030 2.140408 2.144206 1.526659 2.141620 14 C 2.683069 2.747796 3.489956 2.534642 2.736759 15 H 3.668236 3.707086 4.252125 2.640667 2.990848 16 H 3.001778 2.441580 3.689967 2.650271 2.384673 17 O 2.331507 3.149852 3.721496 3.644945 3.931251 18 H 3.053379 3.682693 4.560227 4.387168 4.489899 11 12 13 14 15 11 H 0.000000 12 H 1.791784 0.000000 13 N 2.140811 2.131081 0.000000 14 C 2.732673 3.481149 1.597224 0.000000 15 H 2.370401 3.632138 2.131923 1.110633 0.000000 16 H 2.993851 3.643574 2.138857 1.110919 1.836275 17 O 3.921587 4.426135 2.304660 1.350302 2.101198 18 H 4.612916 5.258448 3.186602 1.895512 2.533455 16 17 18 16 H 0.000000 17 O 2.110035 0.000000 18 H 2.281429 1.021051 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4358542 2.7229121 2.7029920 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 78 basis functions, 126 primitive gaussians, 78 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 283.7808138397 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not 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 and R2 ints in memory in canonical form, NReq=10579612. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -287.798345130 A.U. after 13 cycles Convg = 0.4992D-08 -V/T = 2.0095 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000028679 -0.001015457 -0.004506828 2 1 -0.000090214 -0.000339678 0.000828057 3 1 0.000347491 -0.000651957 0.001119151 4 1 -0.000380839 0.000319164 0.000264188 5 6 0.004765961 0.000257130 -0.001811339 6 1 -0.000867767 -0.000606586 0.000462949 7 1 -0.000524861 -0.000723239 0.000639308 8 1 -0.000269506 0.000345359 0.000271767 9 6 -0.002406579 0.004014029 0.002294186 10 1 0.000169972 -0.000307195 0.000341340 11 1 -0.000233241 -0.000433664 0.000018179 12 1 0.000651919 -0.001268870 -0.000214900 13 7 0.004260988 0.000464703 -0.008789008 14 6 0.015437837 -0.069900538 0.020270286 15 1 -0.007332439 0.003015467 -0.004917498 16 1 0.004881395 0.007988718 0.003411011 17 8 -0.012171452 0.054195962 -0.032574457 18 1 -0.006267343 0.004646652 0.022893609 ------------------------------------------------------------------- Cartesian Forces: Max 0.069900538 RMS 0.014031404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.059769523 RMS 0.008136505 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 7 DE= -5.28D-03 DEPred=-1.34D-02 R= 3.93D-01 Trust test= 3.93D-01 RLast= 5.23D-01 DXMaxT set to 4.24D-01 ITU= 0 0 1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00244 0.00244 0.00245 0.00766 0.04332 Eigenvalues --- 0.04398 0.05003 0.05220 0.05883 0.05962 Eigenvalues --- 0.05962 0.05981 0.06106 0.06119 0.06822 Eigenvalues --- 0.07202 0.08468 0.14355 0.14542 0.15934 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16023 0.17538 Eigenvalues --- 0.19754 0.31257 0.31386 0.31410 0.34580 Eigenvalues --- 0.34812 0.34813 0.34813 0.34815 0.34815 Eigenvalues --- 0.34815 0.34816 0.34817 0.35166 0.37098 Eigenvalues --- 0.37224 0.38396 1.32851 RFO step: Lambda=-1.26500887D-02 EMin= 2.44214756D-03 Quartic linear search produced a step of -0.32595. Iteration 1 RMS(Cart)= 0.04384297 RMS(Int)= 0.00104922 Iteration 2 RMS(Cart)= 0.00091851 RMS(Int)= 0.00018534 Iteration 3 RMS(Cart)= 0.00000097 RMS(Int)= 0.00018534 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06300 -0.00011 0.00021 -0.00116 -0.00094 2.06205 R2 2.05847 -0.00196 -0.00164 0.00090 -0.00074 2.05773 R3 2.05985 0.00017 -0.00011 0.00055 0.00045 2.06029 R4 2.90055 -0.00327 -0.00042 -0.01059 -0.01100 2.88955 R5 2.05643 -0.00031 -0.00109 0.00259 0.00150 2.05793 R6 2.06315 -0.00006 0.00017 -0.00095 -0.00078 2.06237 R7 2.05963 0.00013 -0.00004 0.00031 0.00027 2.05990 R8 2.89891 -0.00310 0.00011 -0.01155 -0.01144 2.88747 R9 2.06268 -0.00022 0.00023 -0.00139 -0.00116 2.06152 R10 2.06268 -0.00026 0.00019 -0.00133 -0.00115 2.06153 R11 2.06064 0.00029 0.00009 0.00026 0.00035 2.06098 R12 2.88497 -0.00273 0.00371 -0.01930 -0.01559 2.86938 R13 3.01832 -0.00851 -0.00636 -0.01810 -0.02445 2.99386 R14 2.09879 -0.00787 0.00065 -0.02255 -0.02190 2.07690 R15 2.09933 -0.00852 0.00052 -0.02335 -0.02283 2.07650 R16 2.55170 0.05977 -0.01362 0.20296 0.18934 2.74105 R17 1.92951 -0.01804 -0.01840 0.00663 -0.01177 1.91774 A1 1.92649 -0.00037 0.00105 -0.00332 -0.00231 1.92418 A2 1.93325 -0.00045 0.00037 -0.00426 -0.00388 1.92936 A3 1.88447 0.00080 0.00023 0.00360 0.00380 1.88827 A4 1.95716 -0.00076 0.00020 -0.00760 -0.00740 1.94976 A5 1.86794 0.00109 -0.00095 0.01104 0.01007 1.87801 A6 1.89158 -0.00018 -0.00100 0.00163 0.00063 1.89221 A7 1.92896 -0.00038 0.00037 -0.00109 -0.00078 1.92818 A8 1.95661 -0.00091 0.00065 -0.00919 -0.00854 1.94808 A9 1.86418 0.00146 -0.00008 0.01056 0.01045 1.87463 A10 1.93349 -0.00057 0.00044 -0.00552 -0.00508 1.92842 A11 1.88528 0.00074 -0.00026 0.00456 0.00428 1.88955 A12 1.89224 -0.00020 -0.00122 0.00189 0.00067 1.89290 A13 1.93546 -0.00038 -0.00067 -0.00120 -0.00187 1.93359 A14 1.92673 -0.00096 -0.00027 -0.00288 -0.00316 1.92358 A15 1.89587 0.00021 -0.00156 0.00446 0.00290 1.89878 A16 1.92695 -0.00097 -0.00014 -0.00336 -0.00350 1.92344 A17 1.89477 0.00022 -0.00135 0.00396 0.00262 1.89739 A18 1.88271 0.00199 0.00405 -0.00070 0.00335 1.88606 A19 1.91009 0.00112 0.00019 0.00440 0.00467 1.91476 A20 1.93923 -0.00131 -0.00426 0.00045 -0.00378 1.93546 A21 1.88791 -0.00004 0.00511 -0.01066 -0.00553 1.88239 A22 1.93962 -0.00067 -0.00439 0.00454 0.00017 1.93979 A23 1.89296 -0.00036 0.00322 -0.00622 -0.00298 1.88998 A24 1.89264 0.00129 0.00046 0.00687 0.00729 1.89992 A25 1.78682 0.00549 -0.01023 0.05555 0.04476 1.83158 A26 1.79513 0.00526 -0.01313 0.06085 0.04704 1.84217 A27 1.78977 0.02289 0.04171 -0.02682 0.01434 1.80411 A28 1.94598 -0.00568 -0.00930 -0.02992 -0.04014 1.90585 A29 2.04073 -0.00857 -0.00137 -0.01569 -0.01758 2.02315 A30 2.05433 -0.01004 -0.00529 -0.01550 -0.02159 2.03273 A31 4.38086 -0.02511 -0.14779 0.02540 -0.12239 4.25847 A32 2.51670 0.00599 0.05708 -0.04342 0.01366 2.53036 D1 -3.14119 -0.00080 -0.00069 -0.02115 -0.02184 3.12015 D2 0.99352 0.00015 0.00750 -0.03023 -0.02273 0.97080 D3 -1.08199 -0.00063 0.00631 -0.03226 -0.02599 -1.10798 D4 -1.06722 -0.00023 0.00016 -0.01721 -0.01703 -1.08425 D5 3.06750 0.00073 0.00835 -0.02629 -0.01792 3.04958 D6 0.99198 -0.00006 0.00715 -0.02832 -0.02118 0.97080 D7 1.04694 -0.00061 -0.00070 -0.01903 -0.01972 1.02721 D8 -1.10153 0.00034 0.00749 -0.02811 -0.02061 -1.12214 D9 3.10614 -0.00044 0.00630 -0.03015 -0.02387 3.08227 D10 1.06347 0.00040 0.00127 0.01504 0.01629 1.07976 D11 -3.07148 -0.00093 -0.00684 0.02170 0.01485 -3.05663 D12 -0.99257 0.00003 -0.00691 0.02893 0.02202 -0.97055 D13 3.13875 0.00113 0.00152 0.02183 0.02336 -3.12107 D14 -0.99620 -0.00021 -0.00659 0.02849 0.02193 -0.97427 D15 1.08271 0.00076 -0.00665 0.03573 0.02909 1.11180 D16 -1.04825 0.00076 0.00121 0.01891 0.02012 -1.02814 D17 1.09998 -0.00058 -0.00690 0.02557 0.01868 1.11866 D18 -3.10429 0.00039 -0.00696 0.03281 0.02584 -3.07845 D19 -3.12892 0.00009 -0.00161 0.00158 -0.00004 -3.12896 D20 1.02286 0.00004 0.00401 -0.00753 -0.00350 1.01937 D21 -1.05624 0.00007 0.00239 -0.00692 -0.00453 -1.06077 D22 -1.02274 -0.00011 -0.00412 0.00510 0.00097 -1.02177 D23 3.12905 -0.00016 0.00151 -0.00401 -0.00248 3.12656 D24 1.04994 -0.00013 -0.00011 -0.00340 -0.00351 1.04643 D25 1.06558 -0.00002 -0.00273 0.00291 0.00017 1.06575 D26 -1.06582 -0.00007 0.00289 -0.00620 -0.00328 -1.06910 D27 3.13826 -0.00004 0.00128 -0.00558 -0.00431 3.13395 D28 1.09631 0.00053 0.00629 -0.00762 -0.00145 1.09486 D29 3.11701 -0.00179 -0.01107 0.00141 -0.00963 3.10738 D30 -1.02578 -0.00126 -0.00513 -0.00182 -0.00687 -1.03265 D31 -3.11676 0.00165 0.01131 -0.01180 -0.00061 -3.11737 D32 -1.09606 -0.00068 -0.00605 -0.00276 -0.00879 -1.10484 D33 1.04434 -0.00015 -0.00011 -0.00600 -0.00603 1.03831 D34 -1.00851 0.00139 0.00817 -0.00594 0.00212 -1.00640 D35 1.01219 -0.00094 -0.00920 0.00309 -0.00606 1.00613 D36 -3.13060 -0.00040 -0.00326 -0.00014 -0.00331 -3.13390 Item Value Threshold Converged? Maximum Force 0.059770 0.000450 NO RMS Force 0.008137 0.000300 NO Maximum Displacement 0.264994 0.001800 NO RMS Displacement 0.043555 0.001200 NO Predicted change in Energy=-9.111024D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.408669 -2.911008 1.322825 2 1 0 4.499287 -2.944304 1.310908 3 1 0 3.062893 -1.878719 1.299760 4 1 0 3.018932 -3.447688 2.188126 5 6 0 1.368279 -3.598687 0.052984 6 1 0 1.042493 -2.559582 0.044858 7 1 0 1.028557 -4.112364 -0.848006 8 1 0 1.020931 -4.121472 0.944193 9 6 0 3.444184 -5.010602 -0.052000 10 1 0 3.068621 -5.463427 -0.970686 11 1 0 4.534039 -4.963339 -0.061103 12 1 0 3.098857 -5.575140 0.814898 13 7 0 2.896256 -3.598692 0.056880 14 6 0 3.396578 -2.757756 -1.189097 15 1 0 4.493352 -2.814898 -1.147568 16 1 0 3.039671 -3.302149 -2.074362 17 8 0 2.820991 -1.445981 -0.961296 18 1 0 2.803198 -0.892448 -1.811679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091190 0.000000 3 H 1.088906 1.788525 0.000000 4 H 1.090260 1.792863 1.803550 0.000000 5 C 2.499718 3.437120 2.717435 2.703014 0.000000 6 H 2.712101 3.701393 2.473937 3.047727 1.089010 7 H 3.438124 4.251028 3.706831 3.690730 1.091357 8 H 2.703679 3.690415 3.053846 2.448135 1.090050 9 C 2.509919 2.690789 3.432394 2.764363 2.512749 10 H 3.448284 3.687608 4.243240 3.747501 2.723292 11 H 2.719150 2.441337 3.678465 3.106731 3.449250 12 H 2.729757 3.021345 3.728259 2.533416 2.735285 13 N 1.529082 2.137876 2.128573 2.140108 1.527982 14 C 2.516622 2.738757 2.660538 3.467602 2.522683 15 H 2.699743 2.461886 2.985307 3.701512 3.438274 16 H 3.439481 3.703860 3.662156 4.265022 2.721596 17 O 2.776486 3.197586 2.314768 3.736960 2.788059 18 H 3.777075 4.103337 3.274327 4.751235 3.586041 6 7 8 9 10 6 H 0.000000 7 H 1.791238 0.000000 8 H 1.802435 1.792238 0.000000 9 C 3.432928 2.697353 2.766786 0.000000 10 H 3.683590 2.449956 3.108156 1.090909 0.000000 11 H 4.240303 3.692124 3.749838 1.090917 1.795794 12 H 3.730307 3.031684 2.539222 1.090626 1.789330 13 N 2.125166 2.137985 2.139502 1.518410 2.136080 14 C 2.665264 2.749333 3.471937 2.523999 2.734212 15 H 3.659985 3.711868 4.259144 2.668734 3.012615 16 H 3.005198 2.490979 3.722670 2.678131 2.426944 17 O 2.327124 3.214849 3.745578 3.731180 4.025081 18 H 3.053874 3.800773 4.604118 4.523994 4.655273 11 12 13 14 15 11 H 0.000000 12 H 1.789252 0.000000 13 N 2.135068 2.126496 0.000000 14 C 2.725947 3.470200 1.584284 0.000000 15 H 2.407875 3.662626 2.148428 1.099046 0.000000 16 H 3.007639 3.676658 2.156547 1.098836 1.791521 17 O 4.014559 4.503557 2.382543 1.450499 2.169198 18 H 4.757361 5.377167 3.289974 2.054041 2.644518 16 17 18 16 H 0.000000 17 O 2.175338 0.000000 18 H 2.435485 1.014824 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4804773 2.6526041 2.6422750 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 78 basis functions, 126 primitive gaussians, 78 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 281.8037992628 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not 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 and R2 ints in memory in canonical form, NReq=10579612. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -287.804248390 A.U. after 12 cycles Convg = 0.9234D-08 -V/T = 2.0101 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000578740 0.000509139 0.000791159 2 1 0.000225519 -0.000389594 0.000375778 3 1 -0.000174478 -0.000548240 -0.000627623 4 1 -0.000268786 -0.000155554 0.000088428 5 6 -0.000869744 0.000058429 -0.000164954 6 1 0.001087985 -0.000606450 -0.000195941 7 1 -0.000142125 -0.000522420 0.000093153 8 1 0.000118339 -0.000195996 0.000356133 9 6 -0.000334208 0.000048044 0.000434189 10 1 0.000016173 -0.000438017 -0.000127603 11 1 0.000283114 -0.000365810 -0.000010322 12 1 0.000268953 -0.000682153 0.000010078 13 7 0.003509513 0.012974021 -0.013513142 14 6 -0.007762589 -0.000103737 0.011161665 15 1 -0.002630027 0.005212093 0.001780806 16 1 -0.002963269 0.004436682 0.001655776 17 8 0.007776363 -0.008417796 -0.014693957 18 1 0.001280528 -0.010812641 0.012586375 ------------------------------------------------------------------- Cartesian Forces: Max 0.014693957 RMS 0.004806027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.021508102 RMS 0.003584719 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 7 8 DE= -5.90D-03 DEPred=-9.11D-03 R= 6.48D-01 SS= 1.41D+00 RLast= 2.63D-01 DXNew= 7.1352D-01 7.9049D-01 Trust test= 6.48D-01 RLast= 2.63D-01 DXMaxT set to 7.14D-01 ITU= 1 0 0 1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00244 0.00244 0.00246 0.00767 0.04302 Eigenvalues --- 0.04361 0.04983 0.05260 0.05852 0.05919 Eigenvalues --- 0.05939 0.05950 0.05952 0.06034 0.06117 Eigenvalues --- 0.06897 0.08263 0.14418 0.14473 0.15980 Eigenvalues --- 0.15997 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16010 0.16037 0.16876 Eigenvalues --- 0.24490 0.31050 0.31407 0.31421 0.32917 Eigenvalues --- 0.34808 0.34812 0.34813 0.34814 0.34815 Eigenvalues --- 0.34816 0.34817 0.34817 0.34943 0.37068 Eigenvalues --- 0.37229 0.49180 1.30839 RFO step: Lambda=-1.95535973D-03 EMin= 2.44216766D-03 Quartic linear search produced a step of -0.21421. Iteration 1 RMS(Cart)= 0.01977356 RMS(Int)= 0.00022865 Iteration 2 RMS(Cart)= 0.00025829 RMS(Int)= 0.00005479 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00005479 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06205 0.00023 0.00020 0.00034 0.00055 2.06260 R2 2.05773 -0.00027 0.00016 -0.00162 -0.00146 2.05628 R3 2.06029 0.00024 -0.00010 0.00066 0.00057 2.06086 R4 2.88955 0.00047 0.00236 -0.00242 -0.00007 2.88948 R5 2.05793 -0.00090 -0.00032 -0.00184 -0.00216 2.05577 R6 2.06237 0.00021 0.00017 0.00033 0.00049 2.06286 R7 2.05990 0.00035 -0.00006 0.00085 0.00080 2.06069 R8 2.88747 -0.00019 0.00245 -0.00373 -0.00128 2.88618 R9 2.06152 0.00028 0.00025 0.00041 0.00066 2.06217 R10 2.06153 0.00027 0.00025 0.00035 0.00059 2.06213 R11 2.06098 0.00028 -0.00007 0.00066 0.00059 2.06157 R12 2.86938 0.00140 0.00334 0.00038 0.00372 2.87310 R13 2.99386 -0.01636 0.00524 -0.04680 -0.04156 2.95230 R14 2.07690 -0.00283 0.00469 -0.01248 -0.00779 2.06911 R15 2.07650 -0.00257 0.00489 -0.01237 -0.00747 2.06902 R16 2.74105 -0.02151 -0.04056 -0.00596 -0.04652 2.69453 R17 1.91774 -0.01647 0.00252 -0.02277 -0.02025 1.89749 A1 1.92418 0.00043 0.00049 0.00267 0.00318 1.92736 A2 1.92936 -0.00009 0.00083 -0.00118 -0.00035 1.92902 A3 1.88827 0.00045 -0.00081 0.00419 0.00338 1.89166 A4 1.94976 0.00040 0.00159 -0.00099 0.00058 1.95034 A5 1.87801 -0.00102 -0.00216 -0.00333 -0.00549 1.87252 A6 1.89221 -0.00021 -0.00013 -0.00129 -0.00143 1.89078 A7 1.92818 0.00048 0.00017 0.00221 0.00239 1.93057 A8 1.94808 0.00062 0.00183 0.00055 0.00237 1.95045 A9 1.87463 -0.00124 -0.00224 -0.00357 -0.00581 1.86882 A10 1.92842 -0.00005 0.00109 -0.00134 -0.00025 1.92816 A11 1.88955 0.00036 -0.00092 0.00331 0.00241 1.89196 A12 1.89290 -0.00023 -0.00014 -0.00118 -0.00133 1.89157 A13 1.93359 -0.00035 0.00040 -0.00302 -0.00262 1.93097 A14 1.92358 -0.00054 0.00068 -0.00346 -0.00279 1.92079 A15 1.89878 0.00029 -0.00062 0.00180 0.00118 1.89996 A16 1.92344 -0.00056 0.00075 -0.00347 -0.00273 1.92071 A17 1.89739 0.00034 -0.00056 0.00211 0.00155 1.89894 A18 1.88606 0.00087 -0.00072 0.00644 0.00571 1.89177 A19 1.91476 0.00003 -0.00100 0.00003 -0.00100 1.91376 A20 1.93546 -0.00003 0.00081 -0.00419 -0.00340 1.93205 A21 1.88239 -0.00004 0.00118 0.00298 0.00417 1.88655 A22 1.93979 -0.00036 -0.00004 -0.00546 -0.00551 1.93428 A23 1.88998 0.00021 0.00064 0.00298 0.00362 1.89360 A24 1.89992 0.00021 -0.00156 0.00414 0.00259 1.90251 A25 1.83158 0.00237 -0.00959 0.02581 0.01616 1.84774 A26 1.84217 0.00172 -0.01008 0.02290 0.01276 1.85493 A27 1.80411 -0.00047 -0.00307 0.00809 0.00515 1.80926 A28 1.90585 0.00208 0.00860 0.02801 0.03632 1.94217 A29 2.02315 -0.00290 0.00377 -0.03816 -0.03423 1.98892 A30 2.03273 -0.00198 0.00463 -0.03446 -0.02968 2.00305 A31 4.25847 0.00366 0.02622 -0.02022 0.00599 4.26446 A32 2.53036 -0.00109 -0.00293 -0.00362 -0.00655 2.52381 D1 3.12015 -0.00043 0.00468 0.01134 0.01602 3.13617 D2 0.97080 0.00003 0.00487 0.02108 0.02595 0.99674 D3 -1.10798 -0.00018 0.00557 0.01664 0.02221 -1.08577 D4 -1.08425 -0.00023 0.00365 0.01495 0.01859 -1.06566 D5 3.04958 0.00023 0.00384 0.02469 0.02851 3.07809 D6 0.97080 0.00001 0.00454 0.02025 0.02478 0.99558 D7 1.02721 -0.00045 0.00423 0.01109 0.01532 1.04253 D8 -1.12214 0.00001 0.00441 0.02083 0.02524 -1.09690 D9 3.08227 -0.00021 0.00511 0.01639 0.02151 3.10377 D10 1.07976 0.00021 -0.00349 -0.00957 -0.01305 1.06671 D11 -3.05663 -0.00005 -0.00318 -0.01857 -0.02174 -3.07837 D12 -0.97055 0.00012 -0.00472 -0.01488 -0.01959 -0.99014 D13 -3.12107 0.00030 -0.00500 -0.00712 -0.01213 -3.13320 D14 -0.97427 0.00003 -0.00470 -0.01613 -0.02083 -0.99510 D15 1.11180 0.00020 -0.00623 -0.01244 -0.01867 1.09313 D16 -1.02814 0.00031 -0.00431 -0.00750 -0.01182 -1.03995 D17 1.11866 0.00005 -0.00400 -0.01651 -0.02051 1.09816 D18 -3.07845 0.00022 -0.00554 -0.01282 -0.01835 -3.09680 D19 -3.12896 -0.00010 0.00001 -0.00160 -0.00158 -3.13055 D20 1.01937 0.00014 0.00075 0.00510 0.00584 1.02520 D21 -1.06077 -0.00003 0.00097 0.00212 0.00309 -1.05768 D22 -1.02177 -0.00015 -0.00021 -0.00293 -0.00313 -1.02490 D23 3.12656 0.00009 0.00053 0.00377 0.00429 3.13086 D24 1.04643 -0.00008 0.00075 0.00079 0.00154 1.04797 D25 1.06575 -0.00012 -0.00004 -0.00219 -0.00222 1.06353 D26 -1.06910 0.00012 0.00070 0.00451 0.00520 -1.06390 D27 3.13395 -0.00005 0.00092 0.00153 0.00246 3.13640 D28 1.09486 -0.00206 0.00031 -0.01655 -0.01637 1.07849 D29 3.10738 0.00204 0.00206 0.03585 0.03804 -3.13776 D30 -1.03265 0.00037 0.00147 0.01120 0.01267 -1.01997 D31 -3.11737 -0.00193 0.00013 -0.01324 -0.01324 -3.13061 D32 -1.10484 0.00217 0.00188 0.03916 0.04117 -1.06367 D33 1.03831 0.00049 0.00129 0.01451 0.01581 1.05412 D34 -1.00640 -0.00212 -0.00045 -0.01563 -0.01621 -1.02261 D35 1.00613 0.00198 0.00130 0.03677 0.03820 1.04432 D36 -3.13390 0.00030 0.00071 0.01212 0.01283 -3.12107 Item Value Threshold Converged? Maximum Force 0.021508 0.000450 NO RMS Force 0.003585 0.000300 NO Maximum Displacement 0.085641 0.001800 NO RMS Displacement 0.019767 0.001200 NO Predicted change in Energy=-1.299191D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.406823 -2.904462 1.317091 2 1 0 4.498090 -2.915725 1.298703 3 1 0 3.037218 -1.881153 1.300771 4 1 0 3.033261 -3.455250 2.181040 5 6 0 1.368770 -3.599519 0.050399 6 1 0 1.044428 -2.561162 0.058671 7 1 0 1.026672 -4.101795 -0.856417 8 1 0 1.027350 -4.136614 0.935887 9 6 0 3.443301 -5.007180 -0.050440 10 1 0 3.070132 -5.465030 -0.968022 11 1 0 4.533598 -4.962800 -0.058610 12 1 0 3.098487 -5.572326 0.816658 13 7 0 2.896056 -3.592307 0.050610 14 6 0 3.387943 -2.767333 -1.181548 15 1 0 4.481815 -2.799657 -1.146083 16 1 0 3.003794 -3.281710 -2.068458 17 8 0 2.839532 -1.470088 -0.958971 18 1 0 2.848517 -0.924147 -1.801648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091480 0.000000 3 H 1.088134 1.790108 0.000000 4 H 1.090561 1.793133 1.803516 0.000000 5 C 2.498253 3.437801 2.701838 2.707577 0.000000 6 H 2.698589 3.686620 2.444675 3.042909 1.087865 7 H 3.438439 4.254650 3.691478 3.697373 1.091618 8 H 2.706549 3.697058 3.042995 2.457304 1.090471 9 C 2.508564 2.703137 3.429682 2.748840 2.509055 10 H 3.448421 3.698117 4.241778 3.735929 2.722489 11 H 2.720098 2.456436 3.685596 3.088649 3.447689 12 H 2.731849 3.041181 3.723288 2.519485 2.733320 13 N 1.529047 2.140563 2.123882 2.139238 1.527303 14 C 2.502470 2.721414 2.658990 3.450511 2.507447 15 H 2.689575 2.447594 2.986235 3.687527 3.429636 16 H 3.430261 3.701978 3.648887 4.253142 2.695155 17 O 2.749492 3.152423 2.305317 3.719955 2.777849 18 H 3.736293 4.037282 3.252148 4.722543 3.574541 6 7 8 9 10 6 H 0.000000 7 H 1.791997 0.000000 8 H 1.803288 1.792643 0.000000 9 C 3.427754 2.703594 2.750917 0.000000 10 H 3.686465 2.458982 3.092332 1.091256 0.000000 11 H 4.237443 3.698156 3.737029 1.091231 1.794714 12 H 3.723010 3.042049 2.522914 1.090938 1.788127 13 N 2.119398 2.139363 2.138235 1.520380 2.138927 14 C 2.659457 2.731685 3.454108 2.509858 2.724732 15 H 3.650197 3.703713 4.249163 2.674342 3.021386 16 H 2.980433 2.459795 3.696387 2.691247 2.445863 17 O 2.334189 3.197321 3.739633 3.701484 4.001602 18 H 3.065182 3.782860 4.596813 4.482371 4.622084 11 12 13 14 15 11 H 0.000000 12 H 1.788061 0.000000 13 N 2.138160 2.132670 0.000000 14 C 2.719116 3.456096 1.562290 0.000000 15 H 2.421666 3.667920 2.138925 1.094924 0.000000 16 H 3.034115 3.685075 2.144418 1.094881 1.807678 17 O 3.984915 4.477529 2.350800 1.425882 2.121287 18 H 4.710456 5.340746 3.248414 2.018127 2.571957 16 17 18 16 H 0.000000 17 O 2.130709 0.000000 18 H 2.377688 1.004110 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5012695 2.6832311 2.6781479 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 78 basis functions, 126 primitive gaussians, 78 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 283.1571620118 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not 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 and R2 ints in memory in canonical form, NReq=10579612. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -287.805875860 A.U. after 11 cycles Convg = 0.6334D-08 -V/T = 2.0097 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000126478 0.000243726 0.001478966 2 1 -0.000045898 -0.000396355 0.000053910 3 1 0.000391984 0.000044644 -0.000071438 4 1 -0.000196476 0.000062552 -0.000076887 5 6 -0.001028747 -0.000093885 0.000548945 6 1 -0.000062034 -0.000096698 -0.000322943 7 1 0.000098457 -0.000390791 0.000202279 8 1 0.000018773 0.000231035 0.000089370 9 6 0.000332942 -0.000755922 0.000067371 10 1 -0.000039795 -0.000011509 -0.000129972 11 1 0.000094306 0.000032051 -0.000073096 12 1 -0.000038194 0.000133048 0.000024044 13 7 0.003428547 0.005410550 -0.008657528 14 6 -0.003434370 -0.001511975 0.006985162 15 1 -0.000006994 -0.000611154 -0.000019498 16 1 0.000139960 -0.000439584 0.000123594 17 8 0.000667156 0.002861655 -0.007764182 18 1 -0.000193138 -0.004711387 0.007541904 ------------------------------------------------------------------- Cartesian Forces: Max 0.008657528 RMS 0.002481838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008893740 RMS 0.001385885 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 7 8 9 DE= -1.63D-03 DEPred=-1.30D-03 R= 1.25D+00 SS= 1.41D+00 RLast= 1.48D-01 DXNew= 1.2000D+00 4.4467D-01 Trust test= 1.25D+00 RLast= 1.48D-01 DXMaxT set to 7.14D-01 ITU= 1 1 0 0 1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00244 0.00244 0.00247 0.00768 0.04346 Eigenvalues --- 0.04396 0.04960 0.05185 0.05836 0.05907 Eigenvalues --- 0.05933 0.05946 0.06051 0.06063 0.06626 Eigenvalues --- 0.07063 0.08409 0.14428 0.14483 0.15981 Eigenvalues --- 0.15997 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16014 0.16147 0.17315 Eigenvalues --- 0.24744 0.25559 0.31309 0.31412 0.31636 Eigenvalues --- 0.34758 0.34812 0.34813 0.34814 0.34815 Eigenvalues --- 0.34816 0.34816 0.34817 0.34851 0.37227 Eigenvalues --- 0.37744 0.43760 1.24582 RFO step: Lambda=-7.35008967D-04 EMin= 2.44177969D-03 Quartic linear search produced a step of 0.20372. Iteration 1 RMS(Cart)= 0.03895752 RMS(Int)= 0.00124650 Iteration 2 RMS(Cart)= 0.00129613 RMS(Int)= 0.00001932 Iteration 3 RMS(Cart)= 0.00000106 RMS(Int)= 0.00001930 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001930 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06260 -0.00004 0.00011 -0.00023 -0.00012 2.06248 R2 2.05628 -0.00012 -0.00030 -0.00031 -0.00060 2.05567 R3 2.06086 -0.00003 0.00012 -0.00011 0.00001 2.06087 R4 2.88948 0.00113 -0.00001 0.00383 0.00382 2.89330 R5 2.05577 -0.00008 -0.00044 0.00000 -0.00044 2.05532 R6 2.06286 -0.00002 0.00010 -0.00016 -0.00006 2.06280 R7 2.06069 -0.00005 0.00016 -0.00020 -0.00004 2.06065 R8 2.88618 0.00098 -0.00026 0.00338 0.00311 2.88930 R9 2.06217 0.00013 0.00013 0.00038 0.00052 2.06269 R10 2.06213 0.00010 0.00012 0.00026 0.00039 2.06251 R11 2.06157 -0.00004 0.00012 -0.00022 -0.00010 2.06147 R12 2.87310 0.00069 0.00076 0.00197 0.00273 2.87583 R13 2.95230 -0.00864 -0.00847 -0.03028 -0.03875 2.91355 R14 2.06911 0.00001 -0.00159 -0.00063 -0.00222 2.06688 R15 2.06902 0.00006 -0.00152 -0.00054 -0.00206 2.06696 R16 2.69453 -0.00187 -0.00948 0.00068 -0.00880 2.68573 R17 1.89749 -0.00889 -0.00412 -0.01082 -0.01494 1.88255 A1 1.92736 0.00000 0.00065 -0.00042 0.00023 1.92758 A2 1.92902 0.00007 -0.00007 -0.00083 -0.00091 1.92811 A3 1.89166 -0.00026 0.00069 -0.00265 -0.00197 1.88969 A4 1.95034 0.00004 0.00012 0.00114 0.00125 1.95159 A5 1.87252 0.00029 -0.00112 0.00358 0.00246 1.87498 A6 1.89078 -0.00015 -0.00029 -0.00081 -0.00110 1.88967 A7 1.93057 0.00004 0.00049 0.00013 0.00062 1.93119 A8 1.95045 -0.00002 0.00048 -0.00002 0.00046 1.95091 A9 1.86882 0.00019 -0.00118 0.00278 0.00160 1.87042 A10 1.92816 0.00000 -0.00005 -0.00117 -0.00122 1.92694 A11 1.89196 -0.00018 0.00049 -0.00167 -0.00118 1.89078 A12 1.89157 -0.00002 -0.00027 0.00001 -0.00026 1.89132 A13 1.93097 0.00000 -0.00053 -0.00007 -0.00060 1.93037 A14 1.92079 0.00010 -0.00057 0.00092 0.00035 1.92114 A15 1.89996 -0.00003 0.00024 -0.00022 0.00002 1.89998 A16 1.92071 0.00010 -0.00056 0.00102 0.00046 1.92118 A17 1.89894 0.00000 0.00031 0.00010 0.00041 1.89935 A18 1.89177 -0.00018 0.00116 -0.00182 -0.00065 1.89112 A19 1.91376 -0.00014 -0.00020 -0.00238 -0.00263 1.91113 A20 1.93205 -0.00019 -0.00069 -0.00400 -0.00472 1.92733 A21 1.88655 0.00029 0.00085 0.00535 0.00621 1.89276 A22 1.93428 -0.00003 -0.00112 -0.00274 -0.00388 1.93040 A23 1.89360 0.00011 0.00074 0.00336 0.00411 1.89771 A24 1.90251 -0.00003 0.00053 0.00079 0.00134 1.90385 A25 1.84774 -0.00040 0.00329 -0.00197 0.00127 1.84900 A26 1.85493 -0.00046 0.00260 -0.00309 -0.00054 1.85439 A27 1.80926 -0.00043 0.00105 -0.00173 -0.00068 1.80858 A28 1.94217 0.00008 0.00740 -0.00304 0.00423 1.94640 A29 1.98892 0.00061 -0.00697 0.00671 -0.00027 1.98865 A30 2.00305 0.00039 -0.00605 0.00203 -0.00402 1.99903 A31 4.26446 -0.00022 0.00122 -0.01545 -0.01423 4.25023 A32 2.52381 0.00011 -0.00133 0.00887 0.00753 2.53134 D1 3.13617 -0.00042 0.00326 -0.08299 -0.07972 3.05645 D2 0.99674 -0.00017 0.00529 -0.07527 -0.06999 0.92675 D3 -1.08577 -0.00020 0.00452 -0.07719 -0.07266 -1.15843 D4 -1.06566 -0.00041 0.00379 -0.08295 -0.07916 -1.14482 D5 3.07809 -0.00015 0.00581 -0.07523 -0.06943 3.00866 D6 0.99558 -0.00018 0.00505 -0.07715 -0.07210 0.92348 D7 1.04253 -0.00028 0.00312 -0.08001 -0.07688 0.96565 D8 -1.09690 -0.00002 0.00514 -0.07229 -0.06715 -1.16405 D9 3.10377 -0.00005 0.00438 -0.07420 -0.06982 3.03395 D10 1.06671 0.00045 -0.00266 0.08423 0.08157 1.14828 D11 -3.07837 0.00010 -0.00443 0.07575 0.07132 -3.00704 D12 -0.99014 0.00012 -0.00399 0.07719 0.07320 -0.91694 D13 -3.13320 0.00051 -0.00247 0.08503 0.08255 -3.05065 D14 -0.99510 0.00015 -0.00424 0.07654 0.07230 -0.92279 D15 1.09313 0.00017 -0.00380 0.07798 0.07418 1.16731 D16 -1.03995 0.00038 -0.00241 0.08267 0.08026 -0.95969 D17 1.09816 0.00003 -0.00418 0.07418 0.07001 1.16817 D18 -3.09680 0.00005 -0.00374 0.07563 0.07189 -3.02492 D19 -3.13055 -0.00020 -0.00032 -0.00835 -0.00867 -3.13922 D20 1.02520 0.00013 0.00119 -0.00073 0.00046 1.02566 D21 -1.05768 0.00003 0.00063 -0.00370 -0.00307 -1.06075 D22 -1.02490 -0.00021 -0.00064 -0.00850 -0.00914 -1.03403 D23 3.13086 0.00012 0.00087 -0.00088 -0.00001 3.13084 D24 1.04797 0.00002 0.00031 -0.00385 -0.00354 1.04443 D25 1.06353 -0.00020 -0.00045 -0.00827 -0.00872 1.05481 D26 -1.06390 0.00013 0.00106 -0.00065 0.00040 -1.06350 D27 3.13640 0.00003 0.00050 -0.00363 -0.00313 3.13328 D28 1.07849 0.00015 -0.00334 -0.00301 -0.00638 1.07211 D29 -3.13776 -0.00018 0.00775 -0.00894 -0.00116 -3.13893 D30 -1.01997 -0.00016 0.00258 -0.00890 -0.00633 -1.02630 D31 -3.13061 0.00020 -0.00270 -0.00097 -0.00369 -3.13430 D32 -1.06367 -0.00013 0.00839 -0.00691 0.00152 -1.06215 D33 1.05412 -0.00010 0.00322 -0.00687 -0.00364 1.05048 D34 -1.02261 0.00022 -0.00330 -0.00180 -0.00514 -1.02775 D35 1.04432 -0.00011 0.00778 -0.00774 0.00008 1.04440 D36 -3.12107 -0.00009 0.00261 -0.00770 -0.00508 -3.12616 Item Value Threshold Converged? Maximum Force 0.008894 0.000450 NO RMS Force 0.001386 0.000300 NO Maximum Displacement 0.141799 0.001800 NO RMS Displacement 0.038997 0.001200 NO Predicted change in Energy=-4.257028D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.409878 -2.909355 1.318327 2 1 0 4.498304 -2.987961 1.336710 3 1 0 3.104930 -1.865925 1.278296 4 1 0 2.975618 -3.425960 2.174990 5 6 0 1.372418 -3.598687 0.046223 6 1 0 1.041967 -2.564363 -0.016365 7 1 0 1.031707 -4.164891 -0.822623 8 1 0 1.035646 -4.075997 0.967004 9 6 0 3.449212 -5.000840 -0.063973 10 1 0 3.073564 -5.456787 -0.981818 11 1 0 4.539684 -4.956514 -0.075568 12 1 0 3.106684 -5.567505 0.802970 13 7 0 2.901302 -3.585033 0.042011 14 6 0 3.385762 -2.764995 -1.170401 15 1 0 4.478571 -2.791342 -1.133532 16 1 0 3.001828 -3.275492 -2.058299 17 8 0 2.832022 -1.475590 -0.945259 18 1 0 2.806691 -0.931020 -1.779059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091416 0.000000 3 H 1.087815 1.789935 0.000000 4 H 1.090565 1.792520 1.804021 0.000000 5 C 2.498934 3.436497 2.742639 2.670531 0.000000 6 H 2.739968 3.735842 2.533729 3.046866 1.087630 7 H 3.437402 4.250316 3.741305 3.648355 1.091588 8 H 2.668606 3.648357 3.043560 2.375978 1.090449 9 C 2.507312 2.667244 3.427523 2.778038 2.508237 10 H 3.448650 3.674311 4.243040 3.754902 2.720902 11 H 2.722180 2.423106 3.666498 3.139094 3.448203 12 H 2.724570 2.979184 3.731975 2.546730 2.730676 13 N 1.531069 2.140831 2.127251 2.140193 1.528951 14 C 2.493028 2.751921 2.623606 3.434637 2.495751 15 H 2.677246 2.478134 2.925782 3.688892 3.419330 16 H 3.420843 3.721318 3.623587 4.236043 2.681127 17 O 2.741062 3.204863 2.273992 3.682461 2.760620 18 H 3.724438 4.098851 3.210983 4.678435 3.536274 6 7 8 9 10 6 H 0.000000 7 H 1.792162 0.000000 8 H 1.803356 1.791838 0.000000 9 C 3.425422 2.668088 2.782723 0.000000 10 H 3.664096 2.421471 3.139681 1.091530 0.000000 11 H 4.237914 3.672964 3.760392 1.091435 1.794734 12 H 3.735402 2.985869 2.557479 1.090883 1.788525 13 N 2.121862 2.139910 2.139470 1.521824 2.140412 14 C 2.620196 2.760840 3.436608 2.495439 2.716391 15 H 3.620750 3.723463 4.232768 2.661846 3.016896 16 H 2.918262 2.489839 3.695827 2.674755 2.433517 17 O 2.291849 3.238598 3.694027 3.685781 3.988686 18 H 2.981467 3.810939 4.535233 4.462935 4.603193 11 12 13 14 15 11 H 0.000000 12 H 1.788472 0.000000 13 N 2.139879 2.133410 0.000000 14 C 2.707942 3.438916 1.541787 0.000000 15 H 2.410600 3.652287 2.121232 1.093748 0.000000 16 H 3.020275 3.667585 2.125376 1.093790 1.808416 17 O 3.973576 4.458197 2.330076 1.421226 2.116075 18 H 4.702100 5.315436 3.220097 2.017238 2.583154 16 17 18 16 H 0.000000 17 O 2.123050 0.000000 18 H 2.369093 0.996202 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5088679 2.7040046 2.7016390 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 78 basis functions, 126 primitive gaussians, 78 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 283.9384476933 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not 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 and R2 ints in memory in canonical form, NReq=10579466. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -287.806201407 A.U. after 11 cycles Convg = 0.6490D-08 -V/T = 2.0095 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000637157 -0.000028156 0.001495054 2 1 0.000116054 -0.000102442 -0.000124212 3 1 -0.000574121 -0.000001877 -0.000271030 4 1 0.000150822 0.000111924 -0.000196859 5 6 -0.001447531 -0.000881678 0.000349596 6 1 0.000512844 0.000192503 0.000445460 7 1 0.000084284 -0.000105886 -0.000139535 8 1 0.000003654 0.000041115 -0.000255029 9 6 0.000064844 -0.000952391 0.000407844 10 1 -0.000031428 0.000138225 0.000039685 11 1 -0.000054175 0.000124167 -0.000002401 12 1 0.000018933 0.000064169 -0.000025970 13 7 0.000583019 0.000212962 -0.001372982 14 6 -0.001851850 -0.000081445 0.002220416 15 1 0.000868609 -0.000370232 -0.000977516 16 1 0.000848383 -0.000636848 -0.001112938 17 8 -0.000379696 0.004248146 -0.002776830 18 1 0.000450198 -0.001972257 0.002297246 ------------------------------------------------------------------- Cartesian Forces: Max 0.004248146 RMS 0.001036360 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003134499 RMS 0.000650000 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 8 9 10 DE= -3.26D-04 DEPred=-4.26D-04 R= 7.65D-01 SS= 1.41D+00 RLast= 3.19D-01 DXNew= 1.2000D+00 9.5795D-01 Trust test= 7.65D-01 RLast= 3.19D-01 DXMaxT set to 9.58D-01 ITU= 1 1 1 0 0 1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00244 0.00245 0.00317 0.00770 0.04208 Eigenvalues --- 0.04410 0.04944 0.05084 0.05834 0.05910 Eigenvalues --- 0.05955 0.05969 0.06043 0.06055 0.06830 Eigenvalues --- 0.07140 0.09380 0.14395 0.14442 0.14885 Eigenvalues --- 0.15997 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16008 0.16031 0.16140 0.16519 Eigenvalues --- 0.21602 0.26499 0.31333 0.31416 0.31838 Eigenvalues --- 0.34787 0.34812 0.34813 0.34814 0.34815 Eigenvalues --- 0.34816 0.34817 0.34835 0.34893 0.37230 Eigenvalues --- 0.38200 0.46973 1.19118 RFO step: Lambda=-1.44572309D-04 EMin= 2.44057561D-03 Quartic linear search produced a step of -0.16474. Iteration 1 RMS(Cart)= 0.01561107 RMS(Int)= 0.00017066 Iteration 2 RMS(Cart)= 0.00018250 RMS(Int)= 0.00001216 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00001216 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06248 0.00012 0.00002 0.00027 0.00029 2.06277 R2 2.05567 0.00024 0.00010 0.00040 0.00050 2.05617 R3 2.06087 -0.00027 0.00000 -0.00060 -0.00061 2.06026 R4 2.89330 0.00086 -0.00063 0.00367 0.00304 2.89634 R5 2.05532 0.00000 0.00007 -0.00022 -0.00014 2.05518 R6 2.06280 0.00014 0.00001 0.00035 0.00036 2.06316 R7 2.06065 -0.00024 0.00001 -0.00053 -0.00053 2.06012 R8 2.88930 0.00085 -0.00051 0.00331 0.00279 2.89209 R9 2.06269 -0.00008 -0.00009 0.00001 -0.00008 2.06262 R10 2.06251 -0.00005 -0.00006 0.00004 -0.00002 2.06249 R11 2.06147 -0.00006 0.00002 -0.00016 -0.00014 2.06133 R12 2.87583 0.00055 -0.00045 0.00247 0.00202 2.87786 R13 2.91355 0.00091 0.00638 -0.01347 -0.00709 2.90647 R14 2.06688 0.00084 0.00037 0.00048 0.00085 2.06774 R15 2.06696 0.00090 0.00034 0.00070 0.00104 2.06800 R16 2.68573 0.00188 0.00145 0.00040 0.00185 2.68758 R17 1.88255 -0.00301 0.00246 -0.00700 -0.00453 1.87802 A1 1.92758 0.00047 -0.00004 0.00324 0.00320 1.93078 A2 1.92811 0.00006 0.00015 0.00053 0.00068 1.92879 A3 1.88969 -0.00008 0.00032 -0.00026 0.00006 1.88975 A4 1.95159 0.00014 -0.00021 -0.00008 -0.00029 1.95130 A5 1.87498 -0.00076 -0.00040 -0.00372 -0.00413 1.87085 A6 1.88967 0.00013 0.00018 0.00011 0.00029 1.88996 A7 1.93119 0.00048 -0.00010 0.00330 0.00320 1.93439 A8 1.95091 0.00013 -0.00008 -0.00024 -0.00031 1.95059 A9 1.87042 -0.00082 -0.00026 -0.00446 -0.00473 1.86569 A10 1.92694 0.00001 0.00020 0.00022 0.00042 1.92736 A11 1.89078 -0.00006 0.00019 0.00006 0.00025 1.89103 A12 1.89132 0.00022 0.00004 0.00094 0.00098 1.89230 A13 1.93037 0.00013 0.00010 0.00014 0.00024 1.93061 A14 1.92114 0.00009 -0.00006 0.00052 0.00046 1.92160 A15 1.89998 -0.00015 0.00000 -0.00057 -0.00057 1.89941 A16 1.92118 0.00008 -0.00008 0.00042 0.00034 1.92152 A17 1.89935 -0.00016 -0.00007 -0.00052 -0.00059 1.89876 A18 1.89112 0.00001 0.00011 -0.00001 0.00010 1.89122 A19 1.91113 -0.00011 0.00043 -0.00210 -0.00168 1.90945 A20 1.92733 0.00003 0.00078 -0.00339 -0.00262 1.92471 A21 1.89276 0.00002 -0.00102 0.00345 0.00243 1.89519 A22 1.93040 -0.00019 0.00064 -0.00387 -0.00323 1.92717 A23 1.89771 0.00034 -0.00068 0.00554 0.00486 1.90257 A24 1.90385 -0.00007 -0.00022 0.00068 0.00046 1.90431 A25 1.84900 0.00031 -0.00021 0.00384 0.00361 1.85261 A26 1.85439 0.00036 0.00009 0.00485 0.00491 1.85930 A27 1.80858 0.00313 0.00011 0.01164 0.01171 1.82028 A28 1.94640 -0.00126 -0.00070 -0.00901 -0.00971 1.93669 A29 1.98865 -0.00119 0.00004 -0.00645 -0.00644 1.98221 A30 1.99903 -0.00073 0.00066 -0.00148 -0.00089 1.99815 A31 4.25023 0.00055 0.00234 0.00497 0.00732 4.25755 A32 2.53134 -0.00035 -0.00124 -0.00049 -0.00173 2.52961 D1 3.05645 -0.00012 0.01313 0.00290 0.01603 3.07248 D2 0.92675 0.00019 0.01153 0.01132 0.02286 0.94960 D3 -1.15843 0.00024 0.01197 0.01038 0.02235 -1.13608 D4 -1.14482 -0.00002 0.01304 0.00453 0.01757 -1.12725 D5 3.00866 0.00028 0.01144 0.01295 0.02439 3.03305 D6 0.92348 0.00034 0.01188 0.01201 0.02389 0.94737 D7 0.96565 -0.00021 0.01267 0.00236 0.01502 0.98067 D8 -1.16405 0.00009 0.01106 0.01078 0.02185 -1.14220 D9 3.03395 0.00014 0.01150 0.00984 0.02134 3.05530 D10 1.14828 -0.00009 -0.01344 -0.00812 -0.02156 1.12672 D11 -3.00704 -0.00026 -0.01175 -0.01628 -0.02802 -3.03506 D12 -0.91694 -0.00025 -0.01206 -0.01431 -0.02637 -0.94331 D13 -3.05065 -0.00002 -0.01360 -0.00665 -0.02025 -3.07090 D14 -0.92279 -0.00019 -0.01191 -0.01481 -0.02671 -0.94951 D15 1.16731 -0.00017 -0.01222 -0.01284 -0.02507 1.14224 D16 -0.95969 0.00009 -0.01322 -0.00582 -0.01904 -0.97874 D17 1.16817 -0.00008 -0.01153 -0.01397 -0.02550 1.14266 D18 -3.02492 -0.00006 -0.01184 -0.01201 -0.02386 -3.04877 D19 -3.13922 -0.00007 0.00143 -0.00646 -0.00503 3.13894 D20 1.02566 0.00019 -0.00008 0.00102 0.00094 1.02660 D21 -1.06075 -0.00008 0.00051 -0.00386 -0.00335 -1.06410 D22 -1.03403 -0.00010 0.00150 -0.00695 -0.00544 -1.03947 D23 3.13084 0.00015 0.00000 0.00053 0.00053 3.13138 D24 1.04443 -0.00011 0.00058 -0.00434 -0.00376 1.04067 D25 1.05481 -0.00009 0.00144 -0.00675 -0.00531 1.04950 D26 -1.06350 0.00016 -0.00007 0.00073 0.00066 -1.06284 D27 3.13328 -0.00010 0.00051 -0.00415 -0.00363 3.12964 D28 1.07211 0.00053 0.00105 0.00977 0.01083 1.08294 D29 -3.13893 -0.00060 0.00019 0.00366 0.00382 -3.13510 D30 -1.02630 0.00025 0.00104 0.00986 0.01091 -1.01539 D31 -3.13430 0.00059 0.00061 0.01238 0.01300 -3.12130 D32 -1.06215 -0.00053 -0.00025 0.00626 0.00599 -1.05616 D33 1.05048 0.00032 0.00060 0.01247 0.01308 1.06356 D34 -1.02775 0.00052 0.00085 0.01142 0.01228 -1.01547 D35 1.04440 -0.00060 -0.00001 0.00531 0.00528 1.04968 D36 -3.12616 0.00025 0.00084 0.01151 0.01236 -3.11380 Item Value Threshold Converged? Maximum Force 0.003134 0.000450 NO RMS Force 0.000650 0.000300 NO Maximum Displacement 0.067083 0.001800 NO RMS Displacement 0.015573 0.001200 NO Predicted change in Energy=-8.740015D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.406292 -2.906828 1.319104 2 1 0 4.496280 -2.965014 1.327392 3 1 0 3.078043 -1.869951 1.286659 4 1 0 2.988908 -3.437060 2.175421 5 6 0 1.368355 -3.603763 0.049873 6 1 0 1.037913 -2.568278 0.013118 7 1 0 1.026834 -4.151794 -0.830469 8 1 0 1.036063 -4.101953 0.960839 9 6 0 3.448651 -4.999347 -0.061396 10 1 0 3.071032 -5.458733 -0.976666 11 1 0 4.538982 -4.952857 -0.076299 12 1 0 3.109435 -5.563193 0.808588 13 7 0 2.898616 -3.582928 0.040722 14 6 0 3.381290 -2.766836 -1.170300 15 1 0 4.474653 -2.800044 -1.143366 16 1 0 2.996004 -3.273295 -2.060597 17 8 0 2.846247 -1.467050 -0.953617 18 1 0 2.842190 -0.929332 -1.789372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091572 0.000000 3 H 1.088078 1.792266 0.000000 4 H 1.090245 1.792806 1.803794 0.000000 5 C 2.499970 3.438600 2.731076 2.678047 0.000000 6 H 2.725699 3.720890 2.504336 3.039197 1.087554 7 H 3.439829 4.254629 3.727801 3.660048 1.091777 8 H 2.678555 3.660614 3.042643 2.393928 1.090170 9 C 2.507231 2.676709 3.427495 2.766849 2.507522 10 H 3.448938 3.682207 4.242882 3.745605 2.719155 11 H 2.723301 2.433863 3.673732 3.125798 3.448021 12 H 2.721217 2.990490 3.724188 2.530455 2.728804 13 N 1.532679 2.142398 2.125757 2.141581 1.530430 14 C 2.493463 2.742434 2.633061 3.434678 2.498235 15 H 2.686365 2.476354 2.953069 3.691555 3.423284 16 H 3.424181 3.718110 3.630459 4.239189 2.685616 17 O 2.748067 3.188966 2.287990 3.700293 2.785085 18 H 3.727107 4.073602 3.225269 4.693593 3.564772 6 7 8 9 10 6 H 0.000000 7 H 1.794237 0.000000 8 H 1.802870 1.792025 0.000000 9 C 3.424516 2.678622 2.769632 0.000000 10 H 3.669874 2.430680 3.120236 1.091490 0.000000 11 H 4.236944 3.680443 3.751017 1.091423 1.794839 12 H 3.727397 3.002629 2.541116 1.090808 1.788720 13 N 2.119550 2.141530 2.141286 1.522896 2.140900 14 C 2.632740 2.752646 3.438660 2.493654 2.716627 15 H 3.633505 3.716530 4.236336 2.657118 3.011074 16 H 2.937935 2.482460 3.695554 2.679730 2.440630 17 O 2.327521 3.245502 3.726207 3.692705 3.998073 18 H 3.031589 3.820900 4.570698 4.463040 4.607422 11 12 13 14 15 11 H 0.000000 12 H 1.788614 0.000000 13 N 2.140374 2.134365 0.000000 14 C 2.704769 3.436497 1.538036 0.000000 15 H 2.403617 3.648142 2.121053 1.094199 0.000000 16 H 3.023103 3.672700 2.126241 1.094338 1.803243 17 O 3.973146 4.466880 2.338459 1.422205 2.112956 18 H 4.690680 5.319162 3.223973 2.012536 2.565507 16 17 18 16 H 0.000000 17 O 2.123759 0.000000 18 H 2.364611 0.993803 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5044340 2.6940528 2.6911339 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 78 basis functions, 126 primitive gaussians, 78 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 283.6935325306 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not 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 and R2 ints in memory in canonical form, NReq=10579466. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -287.806269561 A.U. after 10 cycles Convg = 0.7791D-08 -V/T = 2.0095 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000049910 0.000339021 0.000445304 2 1 -0.000084169 0.000058302 -0.000142929 3 1 0.000119393 0.000053394 -0.000043180 4 1 -0.000048328 -0.000054556 -0.000128702 5 6 -0.000315940 0.000150634 -0.000090023 6 1 -0.000141555 0.000272339 -0.000078728 7 1 0.000121030 0.000138581 -0.000003259 8 1 0.000132443 0.000070512 0.000009022 9 6 0.000259381 -0.000577041 -0.000044369 10 1 0.000009924 0.000085854 -0.000001809 11 1 -0.000052049 0.000078248 -0.000005908 12 1 -0.000055920 0.000148892 -0.000025556 13 7 0.000085870 -0.000692782 0.000204731 14 6 0.000154401 0.001054064 -0.000287509 15 1 0.000805368 -0.000882019 -0.000207510 16 1 0.000143329 -0.000860235 -0.000492581 17 8 -0.001262463 0.001264621 0.000107431 18 1 0.000079376 -0.000647829 0.000785576 ------------------------------------------------------------------- Cartesian Forces: Max 0.001264621 RMS 0.000421347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001807161 RMS 0.000350236 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 -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 DE= -6.82D-05 DEPred=-8.74D-05 R= 7.80D-01 SS= 1.41D+00 RLast= 1.04D-01 DXNew= 1.6111D+00 3.1251D-01 Trust test= 7.80D-01 RLast= 1.04D-01 DXMaxT set to 9.58D-01 ITU= 1 1 1 1 0 0 1 0 -1 1 0 Eigenvalues --- 0.00245 0.00245 0.00318 0.00805 0.04404 Eigenvalues --- 0.04432 0.04931 0.05319 0.05840 0.05911 Eigenvalues --- 0.05946 0.05965 0.06070 0.06086 0.06787 Eigenvalues --- 0.07231 0.08943 0.13937 0.14538 0.14712 Eigenvalues --- 0.15997 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16006 0.16130 0.16203 0.16694 Eigenvalues --- 0.22858 0.29696 0.31414 0.31545 0.31950 Eigenvalues --- 0.34788 0.34813 0.34813 0.34815 0.34815 Eigenvalues --- 0.34816 0.34817 0.34854 0.34978 0.37232 Eigenvalues --- 0.39507 0.48371 1.12558 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 RFO step: Lambda=-1.72531426D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.83513 0.16487 Iteration 1 RMS(Cart)= 0.00454893 RMS(Int)= 0.00000904 Iteration 2 RMS(Cart)= 0.00001454 RMS(Int)= 0.00000183 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000183 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06277 -0.00009 -0.00005 -0.00009 -0.00013 2.06264 R2 2.05617 0.00003 -0.00008 0.00017 0.00009 2.05626 R3 2.06026 -0.00006 0.00010 -0.00028 -0.00018 2.06009 R4 2.89634 0.00030 -0.00050 0.00144 0.00094 2.89728 R5 2.05518 0.00030 0.00002 0.00057 0.00059 2.05577 R6 2.06316 -0.00010 -0.00006 -0.00011 -0.00017 2.06299 R7 2.06012 -0.00006 0.00009 -0.00026 -0.00017 2.05995 R8 2.89209 0.00019 -0.00046 0.00107 0.00061 2.89271 R9 2.06262 -0.00004 0.00001 -0.00011 -0.00010 2.06252 R10 2.06249 -0.00005 0.00000 -0.00011 -0.00011 2.06238 R11 2.06133 -0.00008 0.00002 -0.00019 -0.00016 2.06117 R12 2.87786 0.00031 -0.00033 0.00128 0.00095 2.87881 R13 2.90647 0.00001 0.00117 -0.00157 -0.00040 2.90606 R14 2.06774 0.00083 -0.00014 0.00170 0.00156 2.06930 R15 2.06800 0.00075 -0.00017 0.00159 0.00142 2.06942 R16 2.68758 0.00113 -0.00031 0.00338 0.00307 2.69065 R17 1.87802 -0.00101 0.00075 -0.00107 -0.00032 1.87769 A1 1.93078 -0.00003 -0.00053 0.00051 -0.00002 1.93076 A2 1.92879 0.00016 -0.00011 0.00100 0.00089 1.92968 A3 1.88975 -0.00014 -0.00001 -0.00061 -0.00062 1.88913 A4 1.95130 0.00009 0.00005 0.00063 0.00068 1.95198 A5 1.87085 0.00008 0.00068 -0.00109 -0.00041 1.87044 A6 1.88996 -0.00017 -0.00005 -0.00058 -0.00063 1.88933 A7 1.93439 -0.00003 -0.00053 0.00062 0.00009 1.93448 A8 1.95059 0.00004 0.00005 0.00021 0.00026 1.95086 A9 1.86569 0.00011 0.00078 -0.00116 -0.00038 1.86531 A10 1.92736 0.00016 -0.00007 0.00107 0.00100 1.92836 A11 1.89103 -0.00013 -0.00004 -0.00045 -0.00049 1.89054 A12 1.89230 -0.00015 -0.00016 -0.00042 -0.00058 1.89172 A13 1.93061 0.00006 -0.00004 0.00028 0.00024 1.93085 A14 1.92160 0.00011 -0.00008 0.00054 0.00047 1.92206 A15 1.89941 -0.00006 0.00009 -0.00039 -0.00030 1.89911 A16 1.92152 0.00012 -0.00006 0.00052 0.00047 1.92198 A17 1.89876 -0.00008 0.00010 -0.00051 -0.00042 1.89834 A18 1.89122 -0.00017 -0.00002 -0.00048 -0.00050 1.89072 A19 1.90945 -0.00001 0.00028 -0.00094 -0.00066 1.90878 A20 1.92471 -0.00003 0.00043 0.00052 0.00095 1.92566 A21 1.89519 -0.00001 -0.00040 -0.00072 -0.00113 1.89406 A22 1.92717 0.00021 0.00053 0.00124 0.00178 1.92894 A23 1.90257 -0.00030 -0.00080 -0.00173 -0.00254 1.90003 A24 1.90431 0.00014 -0.00008 0.00159 0.00151 1.90582 A25 1.85261 -0.00017 -0.00060 0.00063 0.00004 1.85265 A26 1.85930 -0.00022 -0.00081 -0.00012 -0.00093 1.85837 A27 1.82028 -0.00181 -0.00193 -0.00159 -0.00351 1.81677 A28 1.93669 -0.00011 0.00160 -0.00461 -0.00301 1.93368 A29 1.98221 0.00118 0.00106 0.00384 0.00491 1.98712 A30 1.99815 0.00081 0.00015 0.00175 0.00190 2.00005 A31 4.25755 0.00018 -0.00121 0.00169 0.00048 4.25803 A32 2.52961 -0.00007 0.00028 -0.00078 -0.00049 2.52912 D1 3.07248 0.00023 -0.00264 0.00767 0.00503 3.07751 D2 0.94960 -0.00001 -0.00377 0.00641 0.00264 0.95225 D3 -1.13608 -0.00015 -0.00369 0.00461 0.00092 -1.13516 D4 -1.12725 0.00016 -0.00290 0.00734 0.00444 -1.12281 D5 3.03305 -0.00008 -0.00402 0.00608 0.00206 3.03511 D6 0.94737 -0.00022 -0.00394 0.00428 0.00034 0.94771 D7 0.98067 0.00022 -0.00248 0.00715 0.00467 0.98535 D8 -1.14220 -0.00002 -0.00360 0.00589 0.00229 -1.13991 D9 3.05530 -0.00016 -0.00352 0.00409 0.00057 3.05587 D10 1.12672 -0.00007 0.00355 -0.00785 -0.00430 1.12243 D11 -3.03506 0.00002 0.00462 -0.00703 -0.00241 -3.03747 D12 -0.94331 0.00012 0.00435 -0.00540 -0.00106 -0.94437 D13 -3.07090 -0.00012 0.00334 -0.00800 -0.00466 -3.07557 D14 -0.94951 -0.00003 0.00440 -0.00718 -0.00277 -0.95228 D15 1.14224 0.00008 0.00413 -0.00555 -0.00142 1.14082 D16 -0.97874 -0.00009 0.00314 -0.00721 -0.00407 -0.98281 D17 1.14266 0.00000 0.00420 -0.00639 -0.00219 1.14048 D18 -3.04877 0.00011 0.00393 -0.00477 -0.00083 -3.04961 D19 3.13894 0.00003 0.00083 0.00173 0.00256 3.14149 D20 1.02660 -0.00008 -0.00016 0.00175 0.00160 1.02820 D21 -1.06410 0.00008 0.00055 0.00213 0.00268 -1.06142 D22 -1.03947 0.00003 0.00090 0.00153 0.00242 -1.03705 D23 3.13138 -0.00008 -0.00009 0.00155 0.00147 3.13285 D24 1.04067 0.00008 0.00062 0.00193 0.00255 1.04322 D25 1.04950 0.00003 0.00088 0.00158 0.00246 1.05195 D26 -1.06284 -0.00008 -0.00011 0.00161 0.00150 -1.06134 D27 3.12964 0.00008 0.00060 0.00198 0.00258 3.13222 D28 1.08294 0.00025 -0.00179 0.00128 -0.00050 1.08243 D29 -3.13510 -0.00006 -0.00063 -0.00377 -0.00440 -3.13950 D30 -1.01539 -0.00014 -0.00180 -0.00262 -0.00442 -1.01981 D31 -3.12130 0.00006 -0.00214 -0.00127 -0.00341 -3.12472 D32 -1.05616 -0.00025 -0.00099 -0.00632 -0.00731 -1.06346 D33 1.06356 -0.00033 -0.00216 -0.00518 -0.00733 1.05622 D34 -1.01547 0.00021 -0.00202 0.00015 -0.00187 -1.01735 D35 1.04968 -0.00010 -0.00087 -0.00490 -0.00577 1.04391 D36 -3.11380 -0.00018 -0.00204 -0.00375 -0.00579 -3.11959 Item Value Threshold Converged? Maximum Force 0.001807 0.000450 NO RMS Force 0.000350 0.000300 NO Maximum Displacement 0.024113 0.001800 NO RMS Displacement 0.004554 0.001200 NO Predicted change in Energy=-1.673300D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.407719 -2.906713 1.319039 2 1 0 4.497716 -2.963562 1.326069 3 1 0 3.078176 -1.870217 1.285908 4 1 0 2.991093 -3.437564 2.175223 5 6 0 1.369471 -3.600335 0.048332 6 1 0 1.042473 -2.563353 0.013747 7 1 0 1.027688 -4.144925 -0.833931 8 1 0 1.035433 -4.099567 0.957977 9 6 0 3.448726 -5.001622 -0.060872 10 1 0 3.072738 -5.459670 -0.977422 11 1 0 4.539074 -4.956106 -0.073016 12 1 0 3.106353 -5.565022 0.808056 13 7 0 2.900120 -3.584068 0.040696 14 6 0 3.382648 -2.767229 -1.169610 15 1 0 4.476855 -2.799235 -1.141957 16 1 0 3.001226 -3.277187 -2.060501 17 8 0 2.838850 -1.469593 -0.951165 18 1 0 2.829430 -0.932289 -1.786941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091501 0.000000 3 H 1.088127 1.792236 0.000000 4 H 1.090152 1.793224 1.804173 0.000000 5 C 2.500053 3.438605 2.728475 2.679518 0.000000 6 H 2.723246 3.717668 2.498583 3.038641 1.087866 7 H 3.439913 4.254681 3.724582 3.662011 1.091687 8 H 2.679741 3.662431 3.041437 2.396778 1.090078 9 C 2.508880 2.679118 3.428822 2.766916 2.509748 10 H 3.450150 3.683366 4.243449 3.746298 2.722208 11 H 2.723563 2.435032 3.674726 3.123587 3.449526 12 H 2.723699 2.995301 3.725684 2.531504 2.730190 13 N 1.533176 2.142317 2.125921 2.141482 1.530755 14 C 2.492681 2.740499 2.631901 3.433740 2.496063 15 H 2.685350 2.473578 2.951932 3.690344 3.422628 16 H 3.424001 3.715736 3.630969 4.238771 2.685930 17 O 2.746407 3.188977 2.285229 3.697349 2.774550 18 H 3.725571 4.074319 3.222419 4.690552 3.552207 6 7 8 9 10 6 H 0.000000 7 H 1.794476 0.000000 8 H 1.803212 1.792498 0.000000 9 C 3.426481 2.681972 2.770513 0.000000 10 H 3.673287 2.435441 3.121900 1.091439 0.000000 11 H 4.237807 3.683319 3.751281 1.091366 1.794900 12 H 3.728343 3.005602 2.541406 1.090722 1.788899 13 N 2.119772 2.141386 2.141075 1.523399 2.141084 14 C 2.630269 2.748921 3.436738 2.495231 2.717023 15 H 3.631291 3.715174 4.236033 2.660131 3.012727 16 H 2.940880 2.480382 3.694842 2.678142 2.437500 17 O 2.313944 3.232871 3.716706 3.693209 3.997012 18 H 3.015968 3.804673 4.559019 4.463442 4.605616 11 12 13 14 15 11 H 0.000000 12 H 1.788787 0.000000 13 N 2.140465 2.134374 0.000000 14 C 2.707586 3.437317 1.537823 0.000000 15 H 2.408027 3.651082 2.121491 1.095025 0.000000 16 H 3.022225 3.670675 2.125894 1.095092 1.802677 17 O 3.977144 4.465306 2.336353 1.423830 2.118351 18 H 4.695905 5.317228 3.221364 2.013493 2.572063 16 17 18 16 H 0.000000 17 O 2.127061 0.000000 18 H 2.367044 0.993633 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5053222 2.6963534 2.6934019 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 78 basis functions, 126 primitive gaussians, 78 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 283.7156473765 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not 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 and R2 ints in memory in canonical form, NReq=10579466. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -287.806287735 A.U. after 9 cycles Convg = 0.7078D-08 -V/T = 2.0095 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012118 0.000087246 0.000234990 2 1 -0.000043313 0.000017823 -0.000045943 3 1 0.000122499 -0.000012959 0.000006971 4 1 -0.000021369 -0.000020540 -0.000026841 5 6 -0.000251651 0.000060053 0.000132623 6 1 -0.000072198 -0.000064953 -0.000082173 7 1 0.000049640 0.000050287 0.000008642 8 1 0.000050981 -0.000009843 0.000012512 9 6 0.000051313 -0.000130272 -0.000006863 10 1 -0.000017730 0.000048885 -0.000005155 11 1 -0.000012965 0.000057872 -0.000007467 12 1 -0.000034973 0.000089960 -0.000000453 13 7 0.000010353 -0.000473763 0.000260393 14 6 -0.000047092 0.000790500 -0.000335856 15 1 0.000260547 -0.000205751 -0.000079413 16 1 0.000079311 -0.000275104 -0.000206221 17 8 -0.000267543 0.000489290 -0.000463000 18 1 0.000156305 -0.000498731 0.000603254 ------------------------------------------------------------------- Cartesian Forces: Max 0.000790500 RMS 0.000222100 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000779640 RMS 0.000131197 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 -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 DE= -1.82D-05 DEPred=-1.67D-05 R= 1.09D+00 SS= 1.41D+00 RLast= 2.29D-02 DXNew= 1.6111D+00 6.8699D-02 Trust test= 1.09D+00 RLast= 2.29D-02 DXMaxT set to 9.58D-01 ITU= 1 1 1 1 1 0 0 1 0 -1 1 0 Eigenvalues --- 0.00244 0.00245 0.00342 0.00812 0.04389 Eigenvalues --- 0.04409 0.04918 0.05418 0.05843 0.05915 Eigenvalues --- 0.05948 0.05968 0.06075 0.06120 0.06335 Eigenvalues --- 0.07081 0.08899 0.14365 0.14680 0.14970 Eigenvalues --- 0.15978 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16006 0.16020 0.16171 0.16504 0.16724 Eigenvalues --- 0.22977 0.29498 0.30407 0.31414 0.32941 Eigenvalues --- 0.34764 0.34789 0.34814 0.34814 0.34815 Eigenvalues --- 0.34816 0.34818 0.34895 0.35170 0.37164 Eigenvalues --- 0.37593 0.48250 1.05410 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 RFO step: Lambda=-2.39011862D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.09981 -0.09221 -0.00760 Iteration 1 RMS(Cart)= 0.00149665 RMS(Int)= 0.00000190 Iteration 2 RMS(Cart)= 0.00000195 RMS(Int)= 0.00000022 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06264 -0.00004 -0.00001 -0.00013 -0.00014 2.06250 R2 2.05626 -0.00002 0.00001 -0.00006 -0.00005 2.05621 R3 2.06009 0.00000 -0.00002 -0.00003 -0.00005 2.06004 R4 2.89728 0.00018 0.00012 0.00072 0.00084 2.89812 R5 2.05577 -0.00004 0.00006 -0.00011 -0.00005 2.05572 R6 2.06299 -0.00005 -0.00001 -0.00014 -0.00015 2.06284 R7 2.05995 0.00000 -0.00002 -0.00001 -0.00003 2.05992 R8 2.89271 0.00022 0.00008 0.00083 0.00092 2.89362 R9 2.06252 -0.00001 -0.00001 -0.00003 -0.00004 2.06248 R10 2.06238 -0.00001 -0.00001 -0.00003 -0.00004 2.06234 R11 2.06117 -0.00004 -0.00002 -0.00012 -0.00014 2.06103 R12 2.87881 -0.00007 0.00011 -0.00007 0.00004 2.87885 R13 2.90606 0.00061 -0.00009 0.00221 0.00212 2.90818 R14 2.06930 0.00026 0.00016 0.00092 0.00108 2.07038 R15 2.06942 0.00027 0.00015 0.00092 0.00107 2.07050 R16 2.69065 0.00003 0.00032 -0.00046 -0.00014 2.69051 R17 1.87769 -0.00078 -0.00007 -0.00036 -0.00043 1.87727 A1 1.93076 -0.00003 0.00002 -0.00030 -0.00028 1.93048 A2 1.92968 0.00005 0.00009 0.00035 0.00044 1.93012 A3 1.88913 -0.00006 -0.00006 -0.00048 -0.00054 1.88859 A4 1.95198 0.00001 0.00007 0.00034 0.00040 1.95238 A5 1.87044 0.00009 -0.00007 0.00038 0.00031 1.87075 A6 1.88933 -0.00005 -0.00006 -0.00032 -0.00038 1.88896 A7 1.93448 -0.00006 0.00003 -0.00052 -0.00048 1.93399 A8 1.95086 0.00001 0.00002 0.00047 0.00049 1.95135 A9 1.86531 0.00016 -0.00007 0.00092 0.00084 1.86615 A10 1.92836 0.00006 0.00010 0.00028 0.00038 1.92874 A11 1.89054 -0.00008 -0.00005 -0.00067 -0.00072 1.88982 A12 1.89172 -0.00008 -0.00005 -0.00050 -0.00055 1.89117 A13 1.93085 0.00005 0.00003 0.00036 0.00039 1.93124 A14 1.92206 0.00007 0.00005 0.00047 0.00052 1.92259 A15 1.89911 -0.00005 -0.00003 -0.00034 -0.00037 1.89874 A16 1.92198 0.00008 0.00005 0.00054 0.00059 1.92257 A17 1.89834 -0.00006 -0.00005 -0.00041 -0.00045 1.89789 A18 1.89072 -0.00011 -0.00005 -0.00068 -0.00072 1.89000 A19 1.90878 -0.00004 -0.00008 -0.00032 -0.00040 1.90839 A20 1.92566 0.00001 0.00007 -0.00017 -0.00009 1.92557 A21 1.89406 0.00002 -0.00009 0.00029 0.00020 1.89425 A22 1.92894 -0.00001 0.00015 -0.00023 -0.00007 1.92887 A23 1.90003 0.00005 -0.00022 0.00064 0.00042 1.90045 A24 1.90582 -0.00004 0.00015 -0.00019 -0.00004 1.90578 A25 1.85265 -0.00006 0.00003 -0.00047 -0.00044 1.85221 A26 1.85837 -0.00005 -0.00006 -0.00027 -0.00033 1.85805 A27 1.81677 -0.00013 -0.00026 0.00008 -0.00018 1.81659 A28 1.93368 -0.00009 -0.00037 -0.00193 -0.00230 1.93138 A29 1.98712 0.00013 0.00044 0.00101 0.00145 1.98858 A30 2.00005 0.00016 0.00018 0.00148 0.00166 2.00171 A31 4.25803 0.00010 0.00010 -0.00027 -0.00016 4.25787 A32 2.52912 -0.00012 -0.00006 -0.00172 -0.00178 2.52734 D1 3.07751 -0.00003 0.00062 -0.00216 -0.00154 3.07597 D2 0.95225 0.00000 0.00044 -0.00157 -0.00113 0.95112 D3 -1.13516 0.00003 0.00026 -0.00141 -0.00115 -1.13631 D4 -1.12281 -0.00005 0.00058 -0.00257 -0.00199 -1.12480 D5 3.03511 -0.00002 0.00039 -0.00198 -0.00158 3.03353 D6 0.94771 0.00000 0.00022 -0.00182 -0.00160 0.94611 D7 0.98535 -0.00002 0.00058 -0.00213 -0.00155 0.98380 D8 -1.13991 0.00001 0.00039 -0.00153 -0.00114 -1.14105 D9 3.05587 0.00004 0.00022 -0.00138 -0.00116 3.05471 D10 1.12243 0.00005 -0.00059 0.00445 0.00385 1.12628 D11 -3.03747 0.00004 -0.00045 0.00388 0.00343 -3.03404 D12 -0.94437 0.00002 -0.00031 0.00391 0.00360 -0.94077 D13 -3.07557 0.00002 -0.00062 0.00398 0.00336 -3.07221 D14 -0.95228 0.00001 -0.00048 0.00342 0.00294 -0.94934 D15 1.14082 -0.00001 -0.00033 0.00344 0.00311 1.14393 D16 -0.98281 0.00000 -0.00055 0.00364 0.00309 -0.97972 D17 1.14048 -0.00001 -0.00041 0.00308 0.00267 1.14314 D18 -3.04961 -0.00004 -0.00026 0.00310 0.00284 -3.04677 D19 3.14149 -0.00002 0.00022 -0.00071 -0.00049 3.14100 D20 1.02820 0.00002 0.00017 -0.00005 0.00011 1.02832 D21 -1.06142 -0.00001 0.00024 -0.00058 -0.00033 -1.06175 D22 -1.03705 -0.00002 0.00020 -0.00071 -0.00051 -1.03756 D23 3.13285 0.00003 0.00015 -0.00006 0.00009 3.13294 D24 1.04322 -0.00001 0.00023 -0.00058 -0.00035 1.04287 D25 1.05195 -0.00002 0.00020 -0.00069 -0.00049 1.05146 D26 -1.06134 0.00003 0.00015 -0.00004 0.00012 -1.06122 D27 3.13222 -0.00001 0.00023 -0.00056 -0.00033 3.13190 D28 1.08243 0.00008 0.00003 0.00178 0.00181 1.08424 D29 -3.13950 -0.00008 -0.00041 -0.00081 -0.00122 -3.14071 D30 -1.01981 0.00002 -0.00036 0.00080 0.00045 -1.01937 D31 -3.12472 0.00008 -0.00024 0.00193 0.00168 -3.12303 D32 -1.06346 -0.00008 -0.00068 -0.00066 -0.00134 -1.06480 D33 1.05622 0.00002 -0.00063 0.00095 0.00032 1.05654 D34 -1.01735 0.00007 -0.00009 0.00192 0.00183 -1.01552 D35 1.04391 -0.00008 -0.00054 -0.00066 -0.00120 1.04271 D36 -3.11959 0.00001 -0.00048 0.00095 0.00046 -3.11913 Item Value Threshold Converged? Maximum Force 0.000780 0.000450 NO RMS Force 0.000131 0.000300 YES Maximum Displacement 0.005833 0.001800 NO RMS Displacement 0.001497 0.001200 NO Predicted change in Energy=-2.680102D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.407489 -2.906934 1.319709 2 1 0 4.497349 -2.964961 1.326902 3 1 0 3.079375 -1.870014 1.286464 4 1 0 2.989698 -3.437693 2.175349 5 6 0 1.368855 -3.600741 0.048922 6 1 0 1.040674 -2.564279 0.011019 7 1 0 1.027677 -4.148012 -0.831813 8 1 0 1.035878 -4.097808 0.960120 9 6 0 3.448843 -5.001496 -0.061267 10 1 0 3.072474 -5.459139 -0.977834 11 1 0 4.539135 -4.955269 -0.073724 12 1 0 3.106480 -5.564409 0.807888 13 7 0 2.899981 -3.584044 0.040666 14 6 0 3.382757 -2.766261 -1.170325 15 1 0 4.477500 -2.799984 -1.143325 16 1 0 3.002126 -3.277282 -2.061645 17 8 0 2.839201 -1.468744 -0.951062 18 1 0 2.830296 -0.931185 -1.786412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091428 0.000000 3 H 1.088102 1.791980 0.000000 4 H 1.090126 1.793419 1.804377 0.000000 5 C 2.500459 3.438739 2.729983 2.678695 0.000000 6 H 2.726150 3.720309 2.503012 3.040703 1.087839 7 H 3.439888 4.254208 3.726371 3.660206 1.091605 8 H 2.678063 3.660554 3.040633 2.393731 1.090060 9 C 2.509182 2.678405 3.429149 2.767443 2.510101 10 H 3.450318 3.682798 4.243691 3.746420 2.722166 11 H 2.723592 2.434096 3.674208 3.124439 3.449704 12 H 2.723002 2.993496 3.725362 2.531108 2.729718 13 N 1.533621 2.142254 2.126522 2.141574 1.531239 14 C 2.494127 2.741887 2.632701 3.434946 2.497743 15 H 2.687545 2.475810 2.953553 3.692402 3.424374 16 H 3.425643 3.716920 3.632658 4.240048 2.688251 17 O 2.747315 3.190179 2.285875 3.697818 2.776202 18 H 3.726220 4.075296 3.222733 4.690793 3.553982 6 7 8 9 10 6 H 0.000000 7 H 1.794087 0.000000 8 H 1.803477 1.792655 0.000000 9 C 3.427029 2.680340 2.771694 0.000000 10 H 3.672364 2.433428 3.123558 1.091415 0.000000 11 H 4.238307 3.681942 3.751917 1.091342 1.795102 12 H 3.728718 3.002703 2.541946 1.090648 1.789146 13 N 2.120807 2.141215 2.141081 1.523420 2.140812 14 C 2.630917 2.751404 3.437973 2.496127 2.717521 15 H 3.633159 3.716921 4.237168 2.660008 3.012075 16 H 2.941361 2.483768 3.697358 2.678429 2.437231 17 O 2.315274 3.236405 3.717065 3.693742 3.997297 18 H 3.016704 3.809025 4.559701 4.463872 4.605954 11 12 13 14 15 11 H 0.000000 12 H 1.789075 0.000000 13 N 2.140132 2.133803 0.000000 14 C 2.707674 3.437919 1.538942 0.000000 15 H 2.406887 3.650887 2.122535 1.095596 0.000000 16 H 3.021567 3.670975 2.127029 1.095661 1.802181 17 O 3.976852 4.465402 2.337031 1.423756 2.119714 18 H 4.695389 5.317277 3.221914 2.013028 2.572790 16 17 18 16 H 0.000000 17 O 2.128555 0.000000 18 H 2.368428 0.993407 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5026486 2.6951644 2.6917901 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 78 basis functions, 126 primitive gaussians, 78 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 283.6505028179 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 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 and R2 ints in memory in canonical form, NReq=10579466. SCF Done: E(UB3LYP) = -287.806290373 A.U. after 8 cycles Convg = 0.2848D-08 -V/T = 2.0096 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008950 0.000013855 -0.000051780 2 1 0.000008235 0.000008311 0.000008319 3 1 0.000048159 -0.000019672 -0.000010277 4 1 0.000003356 -0.000001435 -0.000000593 5 6 0.000026871 -0.000002108 -0.000038061 6 1 0.000031106 -0.000006334 0.000008955 7 1 -0.000020605 -0.000002442 -0.000012337 8 1 -0.000005814 -0.000001181 -0.000007719 9 6 -0.000025156 0.000074172 -0.000004606 10 1 0.000006548 -0.000010079 0.000008435 11 1 -0.000005427 -0.000014166 0.000004427 12 1 0.000005648 -0.000020933 -0.000001222 13 7 -0.000039950 -0.000059457 0.000133878 14 6 0.000092099 0.000193297 -0.000197613 15 1 -0.000073963 -0.000015971 0.000057855 16 1 -0.000020153 0.000011237 0.000085550 17 8 -0.000176436 0.000198229 -0.000424846 18 1 0.000136533 -0.000345323 0.000441635 ------------------------------------------------------------------- Cartesian Forces: Max 0.000441635 RMS 0.000115930 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000560402 RMS 0.000067833 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 -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 DE= -2.64D-06 DEPred=-2.68D-06 R= 9.84D-01 SS= 1.41D+00 RLast= 1.25D-02 DXNew= 1.6111D+00 3.7496D-02 Trust test= 9.84D-01 RLast= 1.25D-02 DXMaxT set to 9.58D-01 ITU= 1 1 1 1 1 1 0 0 1 0 -1 1 0 Eigenvalues --- 0.00245 0.00246 0.00361 0.00814 0.04068 Eigenvalues --- 0.04456 0.04922 0.05490 0.05846 0.05922 Eigenvalues --- 0.05944 0.05974 0.06076 0.06145 0.06495 Eigenvalues --- 0.07086 0.09060 0.14436 0.14792 0.15075 Eigenvalues --- 0.15906 0.15999 0.16000 0.16000 0.16003 Eigenvalues --- 0.16006 0.16039 0.16146 0.16465 0.17114 Eigenvalues --- 0.24200 0.29434 0.30304 0.31415 0.32631 Eigenvalues --- 0.34735 0.34808 0.34814 0.34815 0.34815 Eigenvalues --- 0.34816 0.34854 0.34903 0.35113 0.37221 Eigenvalues --- 0.38125 0.48975 0.93142 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 RFO step: Lambda=-4.78265946D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.96758 0.07062 -0.02937 -0.00884 Iteration 1 RMS(Cart)= 0.00057674 RMS(Int)= 0.00000049 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06250 0.00001 0.00000 0.00000 0.00000 2.06250 R2 2.05621 -0.00001 0.00001 -0.00004 -0.00003 2.05618 R3 2.06004 0.00000 -0.00001 -0.00001 -0.00002 2.06002 R4 2.89812 -0.00003 0.00004 0.00007 0.00011 2.89823 R5 2.05572 -0.00002 0.00002 -0.00007 -0.00004 2.05567 R6 2.06284 0.00002 0.00000 0.00002 0.00002 2.06286 R7 2.05992 0.00000 -0.00001 -0.00001 -0.00002 2.05989 R8 2.89362 -0.00003 0.00002 0.00008 0.00010 2.89372 R9 2.06248 0.00000 0.00000 -0.00001 -0.00002 2.06246 R10 2.06234 -0.00001 0.00000 -0.00002 -0.00002 2.06232 R11 2.06103 0.00001 0.00000 -0.00001 -0.00001 2.06102 R12 2.87885 -0.00003 0.00005 -0.00009 -0.00003 2.87881 R13 2.90818 0.00005 -0.00015 0.00024 0.00009 2.90827 R14 2.07038 -0.00007 0.00003 -0.00005 -0.00001 2.07036 R15 2.07050 -0.00007 0.00003 -0.00003 -0.00001 2.07049 R16 2.69051 -0.00014 0.00014 -0.00058 -0.00044 2.69007 R17 1.87727 -0.00056 -0.00004 -0.00058 -0.00062 1.87665 A1 1.93048 0.00000 0.00004 -0.00009 -0.00005 1.93043 A2 1.93012 -0.00001 0.00003 0.00003 0.00005 1.93017 A3 1.88859 0.00002 -0.00001 0.00002 0.00001 1.88860 A4 1.95238 0.00000 0.00001 0.00007 0.00008 1.95246 A5 1.87075 -0.00001 -0.00006 0.00004 -0.00002 1.87072 A6 1.88896 0.00000 -0.00001 -0.00007 -0.00007 1.88888 A7 1.93399 0.00001 0.00005 -0.00006 -0.00001 1.93398 A8 1.95135 0.00001 -0.00001 0.00007 0.00006 1.95141 A9 1.86615 -0.00005 -0.00008 -0.00013 -0.00021 1.86594 A10 1.92874 -0.00001 0.00003 0.00004 0.00007 1.92881 A11 1.88982 0.00003 0.00001 0.00009 0.00010 1.88992 A12 1.89117 0.00001 0.00000 -0.00001 0.00000 1.89117 A13 1.93124 -0.00001 0.00000 -0.00002 -0.00002 1.93122 A14 1.92259 -0.00002 0.00000 -0.00002 -0.00002 1.92257 A15 1.89874 0.00001 0.00000 0.00001 0.00001 1.89875 A16 1.92257 -0.00002 0.00000 -0.00001 0.00000 1.92257 A17 1.89789 0.00001 -0.00001 0.00001 0.00000 1.89789 A18 1.89000 0.00003 0.00001 0.00003 0.00003 1.89003 A19 1.90839 0.00002 -0.00003 0.00018 0.00015 1.90853 A20 1.92557 0.00000 0.00002 0.00005 0.00007 1.92564 A21 1.89425 -0.00001 -0.00003 -0.00007 -0.00009 1.89416 A22 1.92887 0.00000 0.00004 -0.00001 0.00003 1.92890 A23 1.90045 -0.00002 -0.00007 -0.00009 -0.00016 1.90030 A24 1.90578 0.00001 0.00006 -0.00007 -0.00001 1.90577 A25 1.85221 -0.00007 0.00005 -0.00040 -0.00036 1.85185 A26 1.85805 -0.00006 0.00002 -0.00031 -0.00030 1.85775 A27 1.81659 -0.00005 -0.00002 -0.00013 -0.00016 1.81643 A28 1.93138 0.00007 -0.00013 0.00022 0.00009 1.93147 A29 1.98858 0.00004 0.00008 0.00028 0.00036 1.98894 A30 2.00171 0.00004 0.00001 0.00021 0.00023 2.00194 A31 4.25787 0.00003 0.00009 -0.00089 -0.00080 4.25707 A32 2.52734 -0.00010 0.00002 -0.00185 -0.00182 2.52551 D1 3.07597 0.00001 0.00038 0.00038 0.00076 3.07673 D2 0.95112 0.00000 0.00034 0.00024 0.00058 0.95169 D3 -1.13631 0.00000 0.00027 0.00033 0.00060 -1.13571 D4 -1.12480 0.00001 0.00039 0.00030 0.00069 -1.12411 D5 3.03353 0.00000 0.00035 0.00016 0.00051 3.03404 D6 0.94611 0.00000 0.00028 0.00026 0.00053 0.94664 D7 0.98380 0.00001 0.00036 0.00037 0.00073 0.98453 D8 -1.14105 0.00000 0.00032 0.00023 0.00055 -1.14051 D9 3.05471 -0.00001 0.00025 0.00032 0.00057 3.05528 D10 1.12628 -0.00002 -0.00048 -0.00086 -0.00134 1.12494 D11 -3.03404 0.00000 -0.00045 -0.00068 -0.00113 -3.03517 D12 -0.94077 0.00000 -0.00039 -0.00083 -0.00122 -0.94199 D13 -3.07221 -0.00002 -0.00047 -0.00096 -0.00142 -3.07363 D14 -0.94934 0.00000 -0.00044 -0.00078 -0.00122 -0.95056 D15 1.14393 0.00000 -0.00038 -0.00093 -0.00130 1.14262 D16 -0.97972 -0.00001 -0.00042 -0.00087 -0.00129 -0.98101 D17 1.14314 0.00001 -0.00040 -0.00069 -0.00109 1.14206 D18 -3.04677 0.00001 -0.00033 -0.00084 -0.00117 -3.04794 D19 3.14100 0.00001 0.00007 0.00040 0.00047 3.14147 D20 1.02832 -0.00001 0.00007 0.00015 0.00021 1.02853 D21 -1.06175 0.00000 0.00008 0.00031 0.00039 -1.06136 D22 -1.03756 0.00001 0.00006 0.00038 0.00045 -1.03712 D23 3.13294 -0.00001 0.00006 0.00013 0.00019 3.13313 D24 1.04287 0.00000 0.00008 0.00029 0.00037 1.04324 D25 1.05146 0.00001 0.00006 0.00040 0.00046 1.05193 D26 -1.06122 -0.00001 0.00006 0.00015 0.00021 -1.06101 D27 3.13190 0.00000 0.00008 0.00031 0.00039 3.13228 D28 1.08424 -0.00001 0.00002 0.00015 0.00017 1.08441 D29 -3.14071 0.00001 -0.00009 0.00005 -0.00004 -3.14076 D30 -1.01937 0.00000 -0.00009 0.00008 -0.00001 -1.01937 D31 -3.12303 0.00000 -0.00007 0.00027 0.00020 -3.12284 D32 -1.06480 0.00001 -0.00018 0.00017 -0.00001 -1.06482 D33 1.05654 0.00000 -0.00017 0.00020 0.00003 1.05657 D34 -1.01552 -0.00001 -0.00002 0.00016 0.00014 -1.01538 D35 1.04271 0.00001 -0.00013 0.00006 -0.00007 1.04264 D36 -3.11913 0.00000 -0.00013 0.00010 -0.00003 -3.11916 Item Value Threshold Converged? Maximum Force 0.000560 0.000450 NO RMS Force 0.000068 0.000300 YES Maximum Displacement 0.001949 0.001800 NO RMS Displacement 0.000577 0.001200 YES Predicted change in Energy=-3.971724D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.407573 -2.906654 1.319600 2 1 0 4.497470 -2.964057 1.326383 3 1 0 3.078914 -1.869923 1.286435 4 1 0 2.990355 -3.437685 2.175341 5 6 0 1.368757 -3.600763 0.048840 6 1 0 1.040815 -2.564208 0.012050 7 1 0 1.027528 -4.146981 -0.832545 8 1 0 1.035722 -4.098779 0.959485 9 6 0 3.448845 -5.001487 -0.061137 10 1 0 3.072746 -5.459107 -0.977817 11 1 0 4.539128 -4.955241 -0.073311 12 1 0 3.106275 -5.564468 0.807886 13 7 0 2.899935 -3.584068 0.040701 14 6 0 3.382589 -2.766364 -1.170456 15 1 0 4.477312 -2.800379 -1.143305 16 1 0 3.001827 -3.277757 -2.061502 17 8 0 2.838957 -1.469142 -0.951149 18 1 0 2.831040 -0.931194 -1.785867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091429 0.000000 3 H 1.088084 1.791934 0.000000 4 H 1.090118 1.793446 1.804403 0.000000 5 C 2.500678 3.438947 2.729851 2.679213 0.000000 6 H 2.725527 3.719652 2.501986 3.040311 1.087816 7 H 3.440168 4.254501 3.726024 3.661034 1.091618 8 H 2.678903 3.661408 3.041271 2.394982 1.090049 9 C 2.509275 2.678796 3.429212 2.767223 2.510157 10 H 3.450398 3.682994 4.243715 3.746377 2.722324 11 H 2.723476 2.434274 3.674278 3.123797 3.449752 12 H 2.723344 2.994394 3.725509 2.531121 2.729699 13 N 1.533678 2.142314 2.126541 2.141562 1.531290 14 C 2.494130 2.741578 2.632895 3.434949 2.497684 15 H 2.687292 2.475189 2.953795 3.691966 3.424170 16 H 3.425522 3.716601 3.632716 4.239876 2.687898 17 O 2.747011 3.189451 2.285824 3.697705 2.775838 18 H 3.725420 4.073773 3.222063 4.690314 3.554015 6 7 8 9 10 6 H 0.000000 7 H 1.794070 0.000000 8 H 1.803487 1.792697 0.000000 9 C 3.426994 2.681050 2.771230 0.000000 10 H 3.672739 2.434276 3.122995 1.091407 0.000000 11 H 4.238221 3.682534 3.751540 1.091332 1.795073 12 H 3.728409 3.003577 2.541342 1.090643 1.789123 13 N 2.120674 2.141340 2.141117 1.523401 2.140798 14 C 2.631177 2.750745 3.437988 2.496147 2.717347 15 H 3.633199 3.716305 4.236993 2.659645 3.011482 16 H 2.941826 2.482689 3.696757 2.678158 2.436737 17 O 2.315218 3.235145 3.717146 3.693447 3.996898 18 H 3.017308 3.808250 4.560013 4.463593 4.605796 11 12 13 14 15 11 H 0.000000 12 H 1.789059 0.000000 13 N 2.140110 2.133807 0.000000 14 C 2.707857 3.437960 1.538992 0.000000 15 H 2.406686 3.650627 2.122301 1.095588 0.000000 16 H 3.021614 3.670606 2.126845 1.095658 1.802230 17 O 3.976691 4.465127 2.336750 1.423523 2.119747 18 H 4.695036 5.317004 3.221620 2.012657 2.572344 16 17 18 16 H 0.000000 17 O 2.128497 0.000000 18 H 2.368861 0.993078 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5025085 2.6954066 2.6921664 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 78 basis functions, 126 primitive gaussians, 78 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 283.6592750012 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 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 and R2 ints in memory in canonical form, NReq=10579466. SCF Done: E(UB3LYP) = -287.806290930 A.U. after 7 cycles Convg = 0.5262D-08 -V/T = 2.0096 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023624 -0.000022371 -0.000070571 2 1 0.000006490 -0.000003930 0.000007832 3 1 0.000044940 -0.000013878 -0.000005879 4 1 0.000001761 0.000002913 0.000010154 5 6 0.000066986 0.000012759 -0.000011248 6 1 -0.000000287 -0.000002563 0.000001637 7 1 -0.000004865 -0.000007579 -0.000000776 8 1 -0.000008781 -0.000000549 0.000001569 9 6 -0.000025120 0.000077491 -0.000000623 10 1 0.000001102 -0.000012667 0.000003270 11 1 0.000002163 -0.000014315 0.000003591 12 1 0.000005117 -0.000019742 0.000003354 13 7 -0.000046891 -0.000054068 0.000119921 14 6 0.000111512 0.000029646 -0.000130813 15 1 -0.000059447 0.000018390 0.000021864 16 1 -0.000009306 0.000037472 0.000057453 17 8 -0.000191821 0.000159043 -0.000227129 18 1 0.000130070 -0.000186052 0.000216392 ------------------------------------------------------------------- Cartesian Forces: Max 0.000227129 RMS 0.000073539 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000284681 RMS 0.000037478 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 Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 DE= -5.57D-07 DEPred=-3.97D-07 R= 1.40D+00 Trust test= 1.40D+00 RLast= 4.89D-03 DXMaxT set to 9.58D-01 ITU= 0 1 1 1 1 1 1 0 0 1 0 -1 1 0 Eigenvalues --- 0.00244 0.00248 0.00381 0.00816 0.02328 Eigenvalues --- 0.04467 0.04918 0.05507 0.05850 0.05921 Eigenvalues --- 0.05973 0.06055 0.06082 0.06153 0.06900 Eigenvalues --- 0.07077 0.09093 0.14383 0.14628 0.15000 Eigenvalues --- 0.15985 0.15999 0.16000 0.16000 0.16005 Eigenvalues --- 0.16011 0.16087 0.16224 0.16690 0.17165 Eigenvalues --- 0.24794 0.30584 0.31411 0.31837 0.32966 Eigenvalues --- 0.34803 0.34813 0.34814 0.34815 0.34815 Eigenvalues --- 0.34823 0.34889 0.34926 0.35311 0.37235 Eigenvalues --- 0.38155 0.52508 0.68488 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-2.30001478D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.91766 -0.85478 -0.09633 0.02775 0.00570 Iteration 1 RMS(Cart)= 0.00040114 RMS(Int)= 0.00000143 Iteration 2 RMS(Cart)= 0.00000125 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06250 0.00001 0.00000 0.00002 0.00002 2.06252 R2 2.05618 0.00000 -0.00004 0.00000 -0.00003 2.05615 R3 2.06002 0.00001 -0.00001 0.00002 0.00001 2.06003 R4 2.89823 -0.00006 0.00010 -0.00021 -0.00011 2.89812 R5 2.05567 0.00000 -0.00006 0.00005 -0.00001 2.05566 R6 2.06286 0.00001 0.00002 0.00000 0.00002 2.06288 R7 2.05989 0.00001 -0.00001 0.00001 0.00000 2.05989 R8 2.89372 -0.00005 0.00011 -0.00019 -0.00008 2.89364 R9 2.06246 0.00000 -0.00001 0.00001 0.00000 2.06246 R10 2.06232 0.00000 -0.00002 0.00001 -0.00001 2.06231 R11 2.06102 0.00001 -0.00001 0.00003 0.00001 2.06103 R12 2.87881 -0.00003 -0.00007 -0.00007 -0.00014 2.87867 R13 2.90827 0.00009 0.00027 0.00027 0.00054 2.90882 R14 2.07036 -0.00006 0.00000 -0.00010 -0.00010 2.07026 R15 2.07049 -0.00006 0.00001 -0.00012 -0.00011 2.07038 R16 2.69007 -0.00003 -0.00052 0.00018 -0.00034 2.68973 R17 1.87665 -0.00028 -0.00056 -0.00030 -0.00086 1.87579 A1 1.93043 0.00000 -0.00008 0.00007 -0.00001 1.93042 A2 1.93017 -0.00001 0.00004 -0.00004 0.00000 1.93017 A3 1.88860 0.00001 0.00000 -0.00003 -0.00003 1.88857 A4 1.95246 -0.00001 0.00008 -0.00002 0.00006 1.95251 A5 1.87072 0.00000 0.00003 -0.00004 -0.00001 1.87072 A6 1.88888 0.00001 -0.00007 0.00006 -0.00001 1.88887 A7 1.93398 0.00000 -0.00006 0.00004 -0.00003 1.93396 A8 1.95141 0.00000 0.00008 -0.00004 0.00004 1.95146 A9 1.86594 0.00000 -0.00010 0.00009 -0.00001 1.86593 A10 1.92881 -0.00001 0.00005 -0.00003 0.00002 1.92882 A11 1.88992 0.00000 0.00006 -0.00008 -0.00002 1.88989 A12 1.89117 0.00001 -0.00002 0.00002 0.00000 1.89117 A13 1.93122 -0.00001 -0.00001 -0.00007 -0.00007 1.93114 A14 1.92257 -0.00002 0.00000 -0.00011 -0.00012 1.92245 A15 1.89875 0.00001 0.00000 0.00007 0.00007 1.89881 A16 1.92257 -0.00002 0.00002 -0.00012 -0.00010 1.92246 A17 1.89789 0.00001 -0.00001 0.00011 0.00010 1.89799 A18 1.89003 0.00002 0.00000 0.00014 0.00014 1.89017 A19 1.90853 0.00000 0.00014 -0.00008 0.00007 1.90860 A20 1.92564 0.00000 0.00004 0.00003 0.00007 1.92571 A21 1.89416 0.00000 -0.00005 0.00003 -0.00002 1.89414 A22 1.92890 0.00000 -0.00001 0.00007 0.00006 1.92896 A23 1.90030 0.00000 -0.00006 -0.00012 -0.00018 1.90012 A24 1.90577 0.00000 -0.00006 0.00006 0.00000 1.90577 A25 1.85185 -0.00001 -0.00038 0.00016 -0.00022 1.85164 A26 1.85775 -0.00002 -0.00029 -0.00001 -0.00030 1.85745 A27 1.81643 0.00003 -0.00011 -0.00001 -0.00012 1.81632 A28 1.93147 0.00003 0.00010 0.00010 0.00019 1.93167 A29 1.98894 -0.00001 0.00030 0.00003 0.00033 1.98927 A30 2.00194 -0.00001 0.00025 -0.00024 0.00001 2.00195 A31 4.25707 0.00001 -0.00080 -0.00046 -0.00126 4.25581 A32 2.52551 -0.00010 -0.00176 -0.00302 -0.00479 2.52073 D1 3.07673 0.00000 0.00034 0.00013 0.00047 3.07720 D2 0.95169 0.00000 0.00024 0.00007 0.00031 0.95200 D3 -1.13571 0.00000 0.00032 -0.00004 0.00028 -1.13542 D4 -1.12411 0.00000 0.00026 0.00017 0.00043 -1.12368 D5 3.03404 0.00000 0.00016 0.00011 0.00027 3.03431 D6 0.94664 0.00000 0.00024 0.00001 0.00025 0.94688 D7 0.98453 0.00000 0.00033 0.00016 0.00049 0.98502 D8 -1.14051 0.00000 0.00023 0.00010 0.00033 -1.14018 D9 3.05528 0.00000 0.00031 -0.00001 0.00030 3.05558 D10 1.12494 0.00000 -0.00072 0.00049 -0.00023 1.12471 D11 -3.03517 0.00000 -0.00058 0.00052 -0.00006 -3.03523 D12 -0.94199 0.00000 -0.00071 0.00057 -0.00014 -0.94213 D13 -3.07363 0.00000 -0.00082 0.00055 -0.00027 -3.07391 D14 -0.95056 0.00000 -0.00069 0.00058 -0.00011 -0.95067 D15 1.14262 0.00000 -0.00081 0.00062 -0.00019 1.14244 D16 -0.98101 0.00000 -0.00075 0.00048 -0.00027 -0.98128 D17 1.14206 0.00000 -0.00061 0.00051 -0.00010 1.14196 D18 -3.04794 0.00000 -0.00073 0.00055 -0.00018 -3.04812 D19 3.14147 0.00000 0.00034 -0.00024 0.00010 3.14157 D20 1.02853 0.00000 0.00014 -0.00021 -0.00007 1.02846 D21 -1.06136 0.00000 0.00027 -0.00015 0.00012 -1.06124 D22 -1.03712 0.00000 0.00033 -0.00022 0.00011 -1.03701 D23 3.13313 0.00000 0.00013 -0.00019 -0.00006 3.13307 D24 1.04324 0.00000 0.00025 -0.00013 0.00013 1.04337 D25 1.05193 0.00000 0.00034 -0.00022 0.00012 1.05205 D26 -1.06101 0.00000 0.00014 -0.00019 -0.00004 -1.06106 D27 3.13228 0.00000 0.00027 -0.00013 0.00014 3.13242 D28 1.08441 -0.00001 0.00022 -0.00019 0.00004 1.08444 D29 -3.14076 0.00001 0.00001 0.00000 0.00001 -3.14075 D30 -1.01937 0.00000 0.00011 -0.00029 -0.00018 -1.01956 D31 -3.12284 -0.00001 0.00033 -0.00033 0.00000 -3.12283 D32 -1.06482 0.00001 0.00012 -0.00014 -0.00003 -1.06484 D33 1.05657 0.00000 0.00022 -0.00043 -0.00022 1.05635 D34 -1.01538 -0.00001 0.00024 -0.00027 -0.00004 -1.01541 D35 1.04264 0.00001 0.00002 -0.00009 -0.00006 1.04258 D36 -3.11916 0.00000 0.00012 -0.00038 -0.00025 -3.11941 Item Value Threshold Converged? Maximum Force 0.000285 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.002717 0.001800 NO RMS Displacement 0.000402 0.001200 YES Predicted change in Energy=-3.895540D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.407527 -2.906575 1.319551 2 1 0 4.497453 -2.963599 1.326064 3 1 0 3.078518 -1.869972 1.286461 4 1 0 2.990701 -3.437800 2.175368 5 6 0 1.368729 -3.600810 0.048871 6 1 0 1.040804 -2.564256 0.012171 7 1 0 1.027554 -4.146908 -0.832621 8 1 0 1.035662 -4.098955 0.959434 9 6 0 3.448838 -5.001426 -0.061068 10 1 0 3.072788 -5.459116 -0.977734 11 1 0 4.539119 -4.955219 -0.073258 12 1 0 3.106369 -5.564573 0.807896 13 7 0 2.899867 -3.584114 0.040796 14 6 0 3.382400 -2.766260 -1.170674 15 1 0 4.477068 -2.800298 -1.143445 16 1 0 3.001497 -3.277944 -2.061423 17 8 0 2.838416 -1.469378 -0.951403 18 1 0 2.832478 -0.931053 -1.785353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091437 0.000000 3 H 1.088066 1.791917 0.000000 4 H 1.090122 1.793456 1.804426 0.000000 5 C 2.500657 3.438920 2.729617 2.679431 0.000000 6 H 2.725400 3.719438 2.501625 3.040493 1.087808 7 H 3.440136 4.254449 3.725775 3.661253 1.091628 8 H 2.679029 3.661619 3.041147 2.395371 1.090048 9 C 2.509227 2.678893 3.429137 2.767031 2.510112 10 H 3.450367 3.683036 4.243650 3.746265 2.722322 11 H 2.723484 2.434417 3.674363 3.123536 3.449741 12 H 2.723498 2.994775 3.725571 2.531111 2.729813 13 N 1.533621 2.142250 2.126472 2.141508 1.531250 14 C 2.494302 2.741530 2.633096 3.435170 2.497726 15 H 2.687297 2.474986 2.953962 3.691912 3.424063 16 H 3.425457 3.716418 3.632719 4.239819 2.687660 17 O 2.747118 3.189351 2.286080 3.697914 2.775523 18 H 3.724754 4.072383 3.221513 4.690002 3.554510 6 7 8 9 10 6 H 0.000000 7 H 1.794056 0.000000 8 H 1.803506 1.792714 0.000000 9 C 3.426922 2.681065 2.771154 0.000000 10 H 3.672749 2.434323 3.122905 1.091407 0.000000 11 H 4.238186 3.682538 3.751514 1.091328 1.795025 12 H 3.728491 3.003755 2.541423 1.090651 1.789057 13 N 2.120624 2.141296 2.141078 1.523325 2.140779 14 C 2.631160 2.750594 3.438112 2.496319 2.717454 15 H 3.633054 3.716062 4.236967 2.659655 3.011440 16 H 2.941676 2.482237 3.696504 2.678045 2.436591 17 O 2.314874 3.234577 3.716974 3.693328 3.996702 18 H 3.018036 3.808828 4.560483 4.463294 4.605795 11 12 13 14 15 11 H 0.000000 12 H 1.789000 0.000000 13 N 2.140114 2.133848 0.000000 14 C 2.708110 3.438240 1.539280 0.000000 15 H 2.406831 3.650721 2.122347 1.095536 0.000000 16 H 3.021644 3.670513 2.126826 1.095600 1.802259 17 O 3.976760 4.465149 2.336737 1.423342 2.119767 18 H 4.694444 5.316904 3.221504 2.012021 2.571147 16 17 18 16 H 0.000000 17 O 2.128297 0.000000 18 H 2.369109 0.992623 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5026320 2.6954743 2.6922055 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 78 basis functions, 126 primitive gaussians, 78 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 283.6642701125 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 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 and R2 ints in memory in canonical form, NReq=10579466. SCF Done: E(UB3LYP) = -287.806291474 A.U. after 7 cycles Convg = 0.6628D-08 -V/T = 2.0095 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010884 -0.000033454 -0.000068601 2 1 0.000002024 -0.000004636 0.000014214 3 1 0.000042144 -0.000002505 0.000000833 4 1 0.000001200 0.000009634 0.000011821 5 6 0.000056138 0.000000360 -0.000009364 6 1 -0.000009625 -0.000001336 0.000002455 7 1 -0.000006216 -0.000006138 0.000007367 8 1 -0.000012307 0.000000294 0.000003236 9 6 -0.000012466 0.000035668 -0.000007619 10 1 -0.000002598 -0.000005878 -0.000001325 11 1 0.000006518 -0.000003013 0.000003232 12 1 -0.000001683 -0.000005063 0.000007629 13 7 -0.000017172 0.000016746 0.000025906 14 6 0.000069588 -0.000134943 0.000018154 15 1 -0.000022444 0.000031284 0.000005143 16 1 -0.000003290 0.000026202 0.000011622 17 8 -0.000188921 0.000019114 0.000068287 18 1 0.000109993 0.000057664 -0.000092990 ------------------------------------------------------------------- Cartesian Forces: Max 0.000188921 RMS 0.000044150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000107763 RMS 0.000021198 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 6 7 8 9 10 11 12 13 14 15 DE= -5.44D-07 DEPred=-3.90D-07 R= 1.40D+00 Trust test= 1.40D+00 RLast= 5.28D-03 DXMaxT set to 9.58D-01 ITU= 0 0 1 1 1 1 1 1 0 0 1 0 -1 1 0 Eigenvalues --- 0.00245 0.00248 0.00377 0.00819 0.01101 Eigenvalues --- 0.04492 0.04920 0.05512 0.05849 0.05920 Eigenvalues --- 0.05971 0.06031 0.06082 0.06152 0.06636 Eigenvalues --- 0.07228 0.08991 0.14398 0.14693 0.14950 Eigenvalues --- 0.15988 0.16000 0.16000 0.16000 0.16005 Eigenvalues --- 0.16032 0.16257 0.16277 0.17024 0.17175 Eigenvalues --- 0.24339 0.30456 0.31336 0.31422 0.33009 Eigenvalues --- 0.34792 0.34806 0.34814 0.34815 0.34816 Eigenvalues --- 0.34819 0.34900 0.34955 0.35191 0.37190 Eigenvalues --- 0.37639 0.51030 0.97484 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-9.35587705D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.66242 -0.80023 0.13256 -0.00275 0.00800 Iteration 1 RMS(Cart)= 0.00054628 RMS(Int)= 0.00000309 Iteration 2 RMS(Cart)= 0.00000252 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06252 0.00000 0.00001 0.00000 0.00001 2.06253 R2 2.05615 0.00001 -0.00002 0.00002 0.00000 2.05615 R3 2.06003 0.00000 0.00001 0.00001 0.00001 2.06005 R4 2.89812 -0.00004 -0.00010 -0.00009 -0.00019 2.89794 R5 2.05566 0.00000 -0.00001 0.00000 -0.00001 2.05565 R6 2.06288 0.00000 0.00001 0.00000 0.00001 2.06289 R7 2.05989 0.00001 0.00000 0.00001 0.00002 2.05991 R8 2.89364 -0.00003 -0.00007 -0.00003 -0.00011 2.89354 R9 2.06246 0.00001 0.00000 0.00001 0.00001 2.06247 R10 2.06231 0.00001 0.00000 0.00001 0.00001 2.06233 R11 2.06103 0.00001 0.00001 0.00001 0.00003 2.06106 R12 2.87867 -0.00002 -0.00010 -0.00012 -0.00022 2.87845 R13 2.90882 -0.00001 0.00034 0.00007 0.00041 2.90923 R14 2.07026 -0.00002 -0.00008 -0.00003 -0.00011 2.07015 R15 2.07038 -0.00002 -0.00009 -0.00001 -0.00010 2.07028 R16 2.68973 0.00007 -0.00019 0.00025 0.00006 2.68979 R17 1.87579 0.00011 -0.00048 -0.00007 -0.00055 1.87524 A1 1.93042 0.00000 0.00000 -0.00004 -0.00004 1.93038 A2 1.93017 -0.00001 -0.00002 -0.00009 -0.00010 1.93007 A3 1.88857 0.00001 -0.00001 0.00011 0.00010 1.88867 A4 1.95251 -0.00001 0.00002 -0.00009 -0.00007 1.95244 A5 1.87072 0.00001 0.00000 0.00007 0.00007 1.87079 A6 1.88887 0.00001 0.00001 0.00004 0.00005 1.88892 A7 1.93396 0.00000 -0.00001 -0.00003 -0.00004 1.93391 A8 1.95146 -0.00001 0.00002 -0.00006 -0.00005 1.95141 A9 1.86593 0.00001 0.00002 0.00005 0.00007 1.86600 A10 1.92882 -0.00001 -0.00001 -0.00008 -0.00009 1.92874 A11 1.88989 0.00001 -0.00002 0.00010 0.00008 1.88998 A12 1.89117 0.00001 0.00001 0.00004 0.00004 1.89121 A13 1.93114 0.00000 -0.00005 0.00002 -0.00003 1.93111 A14 1.92245 0.00000 -0.00008 0.00001 -0.00007 1.92238 A15 1.89881 0.00000 0.00005 0.00002 0.00007 1.89888 A16 1.92246 0.00000 -0.00007 0.00000 -0.00007 1.92239 A17 1.89799 0.00000 0.00007 -0.00001 0.00006 1.89805 A18 1.89017 0.00000 0.00009 -0.00005 0.00005 1.89021 A19 1.90860 0.00000 0.00003 0.00011 0.00014 1.90874 A20 1.92571 0.00000 0.00003 0.00005 0.00008 1.92579 A21 1.89414 0.00000 0.00001 -0.00009 -0.00008 1.89406 A22 1.92896 0.00000 0.00002 0.00001 0.00004 1.92900 A23 1.90012 0.00001 -0.00008 0.00003 -0.00005 1.90007 A24 1.90577 -0.00001 -0.00001 -0.00011 -0.00013 1.90565 A25 1.85164 0.00001 -0.00009 -0.00005 -0.00014 1.85150 A26 1.85745 0.00001 -0.00015 0.00004 -0.00011 1.85734 A27 1.81632 0.00005 -0.00003 -0.00016 -0.00019 1.81613 A28 1.93167 0.00000 0.00015 0.00012 0.00027 1.93194 A29 1.98927 -0.00004 0.00012 -0.00006 0.00006 1.98933 A30 2.00195 -0.00003 -0.00005 0.00008 0.00003 2.00198 A31 4.25581 -0.00005 -0.00073 -0.00115 -0.00188 4.25393 A32 2.52073 -0.00008 -0.00290 -0.00337 -0.00628 2.51445 D1 3.07720 -0.00001 0.00017 -0.00043 -0.00026 3.07694 D2 0.95200 -0.00001 0.00011 -0.00055 -0.00044 0.95156 D3 -1.13542 0.00000 0.00010 -0.00039 -0.00028 -1.13571 D4 -1.12368 0.00000 0.00017 -0.00037 -0.00020 -1.12388 D5 3.03431 0.00000 0.00010 -0.00049 -0.00039 3.03392 D6 0.94688 0.00001 0.00010 -0.00033 -0.00023 0.94665 D7 0.98502 -0.00001 0.00019 -0.00041 -0.00022 0.98480 D8 -1.14018 0.00000 0.00013 -0.00054 -0.00041 -1.14059 D9 3.05558 0.00000 0.00012 -0.00037 -0.00025 3.05533 D10 1.12471 0.00000 0.00005 -0.00017 -0.00012 1.12459 D11 -3.03523 0.00000 0.00012 -0.00002 0.00009 -3.03514 D12 -0.94213 0.00000 0.00007 -0.00014 -0.00007 -0.94220 D13 -3.07391 0.00001 0.00003 -0.00012 -0.00009 -3.07400 D14 -0.95067 0.00001 0.00010 0.00002 0.00012 -0.95054 D15 1.14244 0.00000 0.00005 -0.00009 -0.00004 1.14240 D16 -0.98128 0.00000 0.00002 -0.00014 -0.00012 -0.98141 D17 1.14196 0.00000 0.00008 0.00001 0.00009 1.14205 D18 -3.04812 0.00000 0.00003 -0.00011 -0.00008 -3.04820 D19 3.14157 0.00000 -0.00002 0.00020 0.00018 -3.14144 D20 1.02846 0.00000 -0.00009 0.00002 -0.00007 1.02839 D21 -1.06124 0.00000 0.00001 0.00005 0.00005 -1.06119 D22 -1.03701 0.00000 -0.00001 0.00023 0.00022 -1.03678 D23 3.13307 0.00000 -0.00008 0.00005 -0.00003 3.13305 D24 1.04337 0.00000 0.00001 0.00008 0.00009 1.04346 D25 1.05205 0.00000 0.00000 0.00020 0.00020 1.05225 D26 -1.06106 0.00000 -0.00007 0.00002 -0.00005 -1.06110 D27 3.13242 0.00000 0.00002 0.00005 0.00007 3.13250 D28 1.08444 -0.00001 -0.00001 -0.00012 -0.00012 1.08432 D29 -3.14075 0.00000 0.00005 0.00002 0.00007 -3.14068 D30 -1.01956 0.00000 -0.00009 0.00005 -0.00004 -1.01959 D31 -3.12283 -0.00001 -0.00001 -0.00002 -0.00003 -3.12286 D32 -1.06484 0.00001 0.00005 0.00011 0.00016 -1.06468 D33 1.05635 0.00001 -0.00009 0.00014 0.00005 1.05641 D34 -1.01541 -0.00001 -0.00004 -0.00006 -0.00009 -1.01551 D35 1.04258 0.00000 0.00002 0.00008 0.00010 1.04268 D36 -3.11941 0.00000 -0.00012 0.00011 -0.00001 -3.11942 Item Value Threshold Converged? Maximum Force 0.000108 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.003827 0.001800 NO RMS Displacement 0.000547 0.001200 YES Predicted change in Energy=-2.609932D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.407475 -2.906455 1.319346 2 1 0 4.497402 -2.963590 1.325943 3 1 0 3.078612 -1.869812 1.286091 4 1 0 2.990643 -3.437387 2.175351 5 6 0 1.368636 -3.601091 0.048960 6 1 0 1.040511 -2.564609 0.012212 7 1 0 1.027430 -4.147293 -0.832462 8 1 0 1.035600 -4.099233 0.959547 9 6 0 3.448870 -5.001317 -0.061066 10 1 0 3.072861 -5.459117 -0.977699 11 1 0 4.539154 -4.955001 -0.073302 12 1 0 3.106565 -5.564591 0.807899 13 7 0 2.899715 -3.584204 0.040859 14 6 0 3.382122 -2.766310 -1.170911 15 1 0 4.476733 -2.800234 -1.143596 16 1 0 3.001070 -3.278125 -2.061455 17 8 0 2.837885 -1.469521 -0.951500 18 1 0 2.834503 -0.930368 -1.784585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091443 0.000000 3 H 1.088066 1.791900 0.000000 4 H 1.090129 1.793404 1.804387 0.000000 5 C 2.500653 3.438934 2.729805 2.679411 0.000000 6 H 2.725432 3.719566 2.501873 3.040383 1.087802 7 H 3.440141 4.254476 3.725927 3.661298 1.091632 8 H 2.679173 3.661694 3.041520 2.395498 1.090058 9 C 2.509122 2.678720 3.429030 2.767202 2.510002 10 H 3.450285 3.682899 4.243571 3.746448 2.722255 11 H 2.723363 2.434204 3.674170 3.123696 3.449667 12 H 2.723566 2.994663 3.725701 2.531474 2.729784 13 N 1.533523 2.142244 2.126440 2.141466 1.531193 14 C 2.494326 2.741724 2.632999 3.435268 2.497813 15 H 2.687132 2.475023 2.953609 3.691860 3.424007 16 H 3.425364 3.716505 3.632550 4.239810 2.687563 17 O 2.746990 3.189512 2.285825 3.697705 2.775464 18 H 3.723923 4.071193 3.220434 4.689415 3.555758 6 7 8 9 10 6 H 0.000000 7 H 1.794027 0.000000 8 H 1.803480 1.792671 0.000000 9 C 3.426822 2.681003 2.771151 0.000000 10 H 3.672676 2.434289 3.122921 1.091413 0.000000 11 H 4.238136 3.682516 3.751534 1.091336 1.795016 12 H 3.728485 3.003718 2.541489 1.090666 1.789029 13 N 2.120622 2.141310 2.141066 1.523210 2.140734 14 C 2.631275 2.750679 3.438269 2.496290 2.717386 15 H 3.633047 3.716054 4.236980 2.659537 3.011318 16 H 2.941597 2.482162 3.696450 2.677960 2.436474 17 O 2.314846 3.234560 3.716950 3.693204 3.996596 18 H 3.019542 3.810598 4.561581 4.463249 4.606240 11 12 13 14 15 11 H 0.000000 12 H 1.788974 0.000000 13 N 2.140065 2.133793 0.000000 14 C 2.708106 3.438313 1.539498 0.000000 15 H 2.406751 3.650666 2.122387 1.095477 0.000000 16 H 3.021650 3.670456 2.126894 1.095547 1.802338 17 O 3.976697 4.465118 2.336768 1.423375 2.119792 18 H 4.693826 5.317050 3.221699 2.011757 2.569861 16 17 18 16 H 0.000000 17 O 2.128304 0.000000 18 H 2.369888 0.992335 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5027033 2.6955243 2.6922915 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 78 basis functions, 126 primitive gaussians, 78 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 283.6673581237 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 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 and R2 ints in memory in canonical form, NReq=10579466. SCF Done: E(UB3LYP) = -287.806291906 A.U. after 7 cycles Convg = 0.7524D-08 -V/T = 2.0095 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006887 -0.000022290 -0.000011692 2 1 -0.000000454 -0.000007170 0.000003542 3 1 0.000038049 -0.000005828 -0.000005530 4 1 -0.000000791 0.000006283 0.000007306 5 6 0.000019373 -0.000001619 0.000003089 6 1 -0.000008002 0.000005618 0.000000099 7 1 0.000004234 -0.000003197 0.000005069 8 1 -0.000004151 0.000002343 0.000004071 9 6 0.000003269 -0.000026842 0.000004015 10 1 -0.000003107 -0.000000160 -0.000000312 11 1 0.000002301 0.000000407 0.000002119 12 1 -0.000001175 0.000000612 0.000003876 13 7 0.000022316 0.000095317 -0.000087739 14 6 0.000002900 -0.000144538 0.000157273 15 1 0.000013959 0.000024057 -0.000015893 16 1 -0.000003176 0.000017219 -0.000020995 17 8 -0.000180579 -0.000146234 0.000250041 18 1 0.000101921 0.000206019 -0.000298340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000298340 RMS 0.000077788 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000361070 RMS 0.000043810 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 6 7 8 9 10 11 12 13 14 15 16 DE= -4.32D-07 DEPred=-2.61D-07 R= 1.66D+00 Trust test= 1.66D+00 RLast= 6.71D-03 DXMaxT set to 9.58D-01 ITU= 0 0 0 1 1 1 1 1 1 0 0 1 0 -1 1 0 Eigenvalues --- 0.00245 0.00249 0.00373 0.00388 0.00828 Eigenvalues --- 0.04532 0.04935 0.05483 0.05847 0.05920 Eigenvalues --- 0.05969 0.05999 0.06077 0.06164 0.06547 Eigenvalues --- 0.07199 0.08846 0.14557 0.14761 0.15071 Eigenvalues --- 0.15988 0.16000 0.16000 0.16003 0.16009 Eigenvalues --- 0.16040 0.16281 0.16329 0.16860 0.17158 Eigenvalues --- 0.24354 0.29735 0.31403 0.31446 0.33044 Eigenvalues --- 0.34776 0.34808 0.34815 0.34816 0.34817 Eigenvalues --- 0.34820 0.34893 0.34945 0.35215 0.37226 Eigenvalues --- 0.37888 0.49345 1.59259 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.84281215D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.08569 -0.74934 -0.62004 0.25939 0.02429 Iteration 1 RMS(Cart)= 0.00100978 RMS(Int)= 0.00001292 Iteration 2 RMS(Cart)= 0.00001052 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06253 0.00000 0.00002 -0.00001 0.00002 2.06254 R2 2.05615 0.00000 0.00000 -0.00001 -0.00002 2.05613 R3 2.06005 0.00000 0.00002 0.00001 0.00003 2.06008 R4 2.89794 -0.00002 -0.00029 -0.00001 -0.00030 2.89764 R5 2.05565 0.00001 0.00000 -0.00001 -0.00002 2.05563 R6 2.06289 0.00000 0.00001 0.00000 0.00001 2.06290 R7 2.05991 0.00000 0.00003 0.00001 0.00003 2.05995 R8 2.89354 -0.00001 -0.00019 0.00000 -0.00019 2.89335 R9 2.06247 0.00000 0.00002 -0.00001 0.00001 2.06248 R10 2.06233 0.00000 0.00002 -0.00001 0.00001 2.06234 R11 2.06106 0.00000 0.00004 0.00000 0.00004 2.06110 R12 2.87845 0.00002 -0.00028 0.00001 -0.00027 2.87818 R13 2.90923 -0.00009 0.00055 -0.00004 0.00051 2.90974 R14 2.07015 0.00001 -0.00018 0.00003 -0.00015 2.07000 R15 2.07028 0.00001 -0.00017 0.00002 -0.00015 2.07014 R16 2.68979 0.00006 0.00008 0.00006 0.00014 2.68993 R17 1.87524 0.00036 -0.00069 -0.00003 -0.00073 1.87451 A1 1.93038 0.00001 -0.00002 0.00000 -0.00002 1.93036 A2 1.93007 0.00000 -0.00014 -0.00002 -0.00016 1.92992 A3 1.88867 0.00000 0.00011 0.00000 0.00011 1.88879 A4 1.95244 -0.00001 -0.00009 -0.00002 -0.00011 1.95233 A5 1.87079 0.00000 0.00007 0.00002 0.00010 1.87089 A6 1.88892 0.00001 0.00008 0.00001 0.00010 1.88902 A7 1.93391 0.00000 -0.00004 -0.00003 -0.00007 1.93384 A8 1.95141 -0.00001 -0.00007 0.00001 -0.00005 1.95135 A9 1.86600 0.00001 0.00011 0.00002 0.00013 1.86613 A10 1.92874 0.00000 -0.00012 0.00001 -0.00011 1.92863 A11 1.88998 -0.00001 0.00007 0.00001 0.00008 1.89006 A12 1.89121 0.00000 0.00006 -0.00002 0.00004 1.89125 A13 1.93111 0.00000 -0.00006 0.00001 -0.00005 1.93106 A14 1.92238 0.00000 -0.00013 0.00001 -0.00012 1.92226 A15 1.89888 0.00000 0.00010 -0.00001 0.00009 1.89897 A16 1.92239 0.00000 -0.00012 0.00001 -0.00012 1.92228 A17 1.89805 0.00000 0.00011 -0.00001 0.00010 1.89815 A18 1.89021 0.00000 0.00011 -0.00001 0.00010 1.89031 A19 1.90874 -0.00001 0.00014 0.00004 0.00018 1.90891 A20 1.92579 0.00000 0.00009 0.00000 0.00009 1.92588 A21 1.89406 0.00001 -0.00007 0.00008 0.00001 1.89407 A22 1.92900 0.00000 0.00005 -0.00004 0.00001 1.92901 A23 1.90007 0.00001 -0.00008 -0.00003 -0.00011 1.89996 A24 1.90565 0.00000 -0.00014 -0.00004 -0.00018 1.90547 A25 1.85150 0.00003 -0.00011 0.00005 -0.00006 1.85143 A26 1.85734 0.00002 -0.00013 -0.00001 -0.00013 1.85721 A27 1.81613 0.00006 -0.00019 -0.00010 -0.00029 1.81583 A28 1.93194 -0.00002 0.00039 -0.00001 0.00039 1.93233 A29 1.98933 -0.00004 0.00004 0.00013 0.00017 1.98950 A30 2.00198 -0.00004 -0.00007 -0.00007 -0.00014 2.00184 A31 4.25393 -0.00007 -0.00223 -0.00178 -0.00401 4.24991 A32 2.51445 -0.00007 -0.00786 -0.00524 -0.01310 2.50135 D1 3.07694 -0.00001 -0.00030 0.00002 -0.00028 3.07667 D2 0.95156 0.00000 -0.00051 0.00005 -0.00046 0.95109 D3 -1.13571 0.00000 -0.00036 0.00005 -0.00031 -1.13602 D4 -1.12388 0.00000 -0.00022 0.00004 -0.00019 -1.12407 D5 3.03392 0.00000 -0.00044 0.00006 -0.00038 3.03354 D6 0.94665 0.00000 -0.00028 0.00006 -0.00022 0.94643 D7 0.98480 -0.00001 -0.00024 0.00003 -0.00021 0.98459 D8 -1.14059 0.00000 -0.00046 0.00006 -0.00040 -1.14098 D9 3.05533 0.00000 -0.00030 0.00006 -0.00024 3.05509 D10 1.12459 0.00001 0.00008 -0.00001 0.00007 1.12467 D11 -3.03514 0.00000 0.00032 -0.00001 0.00031 -3.03483 D12 -0.94220 0.00000 0.00013 -0.00011 0.00003 -0.94217 D13 -3.07400 0.00001 0.00013 -0.00003 0.00010 -3.07389 D14 -0.95054 0.00000 0.00037 -0.00003 0.00034 -0.95020 D15 1.14240 0.00000 0.00019 -0.00013 0.00006 1.14246 D16 -0.98141 0.00001 0.00007 -0.00003 0.00004 -0.98136 D17 1.14205 0.00000 0.00031 -0.00003 0.00028 1.14232 D18 -3.04820 0.00000 0.00012 -0.00012 0.00000 -3.04820 D19 -3.14144 -0.00001 0.00011 0.00001 0.00012 -3.14131 D20 1.02839 0.00000 -0.00016 0.00000 -0.00016 1.02823 D21 -1.06119 0.00000 -0.00001 0.00008 0.00008 -1.06111 D22 -1.03678 -0.00001 0.00017 0.00001 0.00018 -1.03661 D23 3.13305 0.00000 -0.00010 0.00000 -0.00011 3.13294 D24 1.04346 0.00000 0.00005 0.00008 0.00013 1.04359 D25 1.05225 -0.00001 0.00014 0.00001 0.00015 1.05241 D26 -1.06110 0.00000 -0.00013 0.00000 -0.00013 -1.06124 D27 3.13250 0.00000 0.00002 0.00008 0.00011 3.13261 D28 1.08432 0.00000 -0.00021 -0.00020 -0.00041 1.08391 D29 -3.14068 0.00000 0.00012 -0.00019 -0.00006 -3.14074 D30 -1.01959 0.00000 -0.00011 -0.00032 -0.00043 -1.02003 D31 -3.12286 0.00000 -0.00013 -0.00013 -0.00026 -3.12312 D32 -1.06468 0.00000 0.00021 -0.00012 0.00009 -1.06459 D33 1.05641 0.00000 -0.00003 -0.00025 -0.00028 1.05613 D34 -1.01551 0.00000 -0.00020 -0.00022 -0.00042 -1.01593 D35 1.04268 0.00000 0.00014 -0.00021 -0.00007 1.04261 D36 -3.11942 0.00000 -0.00010 -0.00034 -0.00044 -3.11986 Item Value Threshold Converged? Maximum Force 0.000361 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.007338 0.001800 NO RMS Displacement 0.001012 0.001200 YES Predicted change in Energy=-4.520664D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.407373 -2.906321 1.319088 2 1 0 4.497305 -2.963506 1.325719 3 1 0 3.078582 -1.869667 1.285713 4 1 0 2.990656 -3.436961 2.175351 5 6 0 1.368517 -3.601508 0.049136 6 1 0 1.040039 -2.565155 0.012146 7 1 0 1.027301 -4.148022 -0.832094 8 1 0 1.035584 -4.099521 0.959852 9 6 0 3.448906 -5.001154 -0.061062 10 1 0 3.072866 -5.459131 -0.977601 11 1 0 4.539188 -4.954700 -0.073471 12 1 0 3.106928 -5.564611 0.807938 13 7 0 2.899492 -3.584300 0.040958 14 6 0 3.381589 -2.766403 -1.171278 15 1 0 4.476133 -2.799832 -1.143900 16 1 0 3.000439 -3.278539 -2.061501 17 8 0 2.836503 -1.469880 -0.951910 18 1 0 2.838386 -0.929047 -1.783452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091451 0.000000 3 H 1.088057 1.791887 0.000000 4 H 1.090146 1.793328 1.804327 0.000000 5 C 2.500599 3.438899 2.729967 2.679403 0.000000 6 H 2.725576 3.719791 2.502266 3.040462 1.087793 7 H 3.440079 4.254428 3.726092 3.661297 1.091637 8 H 2.679209 3.661680 3.041755 2.395565 1.090076 9 C 2.508957 2.678490 3.428870 2.767352 2.509815 10 H 3.450146 3.682723 4.243450 3.746604 2.722087 11 H 2.723248 2.433997 3.673987 3.123890 3.449539 12 H 2.723609 2.994494 3.725813 2.531844 2.729767 13 N 1.533367 2.142195 2.126371 2.141414 1.531094 14 C 2.494427 2.742019 2.633013 3.435463 2.497853 15 H 2.686987 2.475127 2.953198 3.691884 3.423930 16 H 3.425277 3.716600 3.632474 4.239825 2.687428 17 O 2.747124 3.190106 2.285912 3.697693 2.775053 18 H 3.722782 4.069149 3.219042 4.688810 3.558221 6 7 8 9 10 6 H 0.000000 7 H 1.793982 0.000000 8 H 1.803454 1.792622 0.000000 9 C 3.426673 2.680763 2.771161 0.000000 10 H 3.672476 2.434032 3.122945 1.091417 0.000000 11 H 4.238078 3.682335 3.751577 1.091342 1.794994 12 H 3.728546 3.003544 2.541660 1.090686 1.788977 13 N 2.120626 2.141285 2.141021 1.523069 2.140680 14 C 2.631321 2.750743 3.438410 2.496241 2.717278 15 H 3.632941 3.716084 4.237021 2.659615 3.011425 16 H 2.941445 2.482079 3.696383 2.677738 2.436199 17 O 2.314372 3.234195 3.716606 3.693040 3.996330 18 H 3.022428 3.814041 4.563739 4.463341 4.607172 11 12 13 14 15 11 H 0.000000 12 H 1.788922 0.000000 13 N 2.140022 2.133757 0.000000 14 C 2.708110 3.438416 1.539770 0.000000 15 H 2.406917 3.650808 2.122517 1.095397 0.000000 16 H 3.021511 3.670306 2.126973 1.095470 1.802450 17 O 3.976778 4.465090 2.336778 1.423452 2.119910 18 H 4.692829 5.317506 3.222200 2.011393 2.567310 16 17 18 16 H 0.000000 17 O 2.128219 0.000000 18 H 2.371431 0.991950 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5029035 2.6956160 2.6923661 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 78 basis functions, 126 primitive gaussians, 78 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 283.6720040891 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 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 and R2 ints in memory in canonical form, NReq=10579466. SCF Done: E(UB3LYP) = -287.806292575 A.U. after 8 cycles Convg = 0.2927D-08 -V/T = 2.0095 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009002 -0.000002752 0.000064629 2 1 -0.000003242 -0.000007155 -0.000008019 3 1 0.000032835 -0.000003331 -0.000015180 4 1 -0.000003758 0.000003030 -0.000004616 5 6 -0.000050650 -0.000010985 0.000023232 6 1 -0.000004674 0.000013241 -0.000003415 7 1 0.000014259 0.000002595 0.000002283 8 1 0.000006391 0.000004657 0.000001423 9 6 0.000027302 -0.000112347 0.000016346 10 1 -0.000004187 0.000008499 -0.000001056 11 1 -0.000000184 0.000008050 0.000000698 12 1 -0.000004035 0.000013147 0.000000604 13 7 0.000083691 0.000194240 -0.000249414 14 6 -0.000100893 -0.000139807 0.000335989 15 1 0.000064993 0.000009207 -0.000037144 16 1 0.000000783 -0.000010215 -0.000066006 17 8 -0.000162876 -0.000378074 0.000513383 18 1 0.000095244 0.000407998 -0.000573737 ------------------------------------------------------------------- Cartesian Forces: Max 0.000573737 RMS 0.000150363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000702607 RMS 0.000082918 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 6 7 8 9 10 11 12 13 14 15 16 17 DE= -6.69D-07 DEPred=-4.52D-07 R= 1.48D+00 Trust test= 1.48D+00 RLast= 1.38D-02 DXMaxT set to 9.58D-01 ITU= 0 0 0 0 1 1 1 1 1 1 0 0 1 0 -1 1 0 Eigenvalues --- 0.00178 0.00245 0.00251 0.00372 0.00829 Eigenvalues --- 0.04583 0.04929 0.05480 0.05848 0.05919 Eigenvalues --- 0.05973 0.06003 0.06074 0.06159 0.06766 Eigenvalues --- 0.07300 0.08568 0.14608 0.14782 0.15292 Eigenvalues --- 0.15987 0.16000 0.16001 0.16004 0.16011 Eigenvalues --- 0.16048 0.16235 0.16371 0.16808 0.17152 Eigenvalues --- 0.23925 0.29517 0.31204 0.31424 0.33022 Eigenvalues --- 0.34772 0.34807 0.34815 0.34816 0.34817 Eigenvalues --- 0.34819 0.34894 0.34933 0.35249 0.37239 Eigenvalues --- 0.38305 0.49101 2.15187 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-4.40318486D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.81806 -0.36017 -0.55301 0.08813 0.00700 Iteration 1 RMS(Cart)= 0.00177980 RMS(Int)= 0.00003745 Iteration 2 RMS(Cart)= 0.00003017 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06254 0.00000 0.00002 0.00001 0.00003 2.06257 R2 2.05613 0.00001 -0.00001 0.00000 -0.00001 2.05612 R3 2.06008 0.00000 0.00003 0.00001 0.00004 2.06012 R4 2.89764 0.00003 -0.00032 -0.00012 -0.00044 2.89720 R5 2.05563 0.00001 -0.00002 -0.00001 -0.00002 2.05561 R6 2.06290 -0.00001 0.00001 0.00001 0.00002 2.06291 R7 2.05995 0.00000 0.00004 0.00001 0.00005 2.05999 R8 2.89335 0.00003 -0.00020 -0.00004 -0.00024 2.89311 R9 2.06248 0.00000 0.00001 0.00000 0.00001 2.06249 R10 2.06234 0.00000 0.00002 0.00000 0.00002 2.06236 R11 2.06110 -0.00001 0.00004 0.00001 0.00005 2.06115 R12 2.87818 0.00008 -0.00030 0.00002 -0.00028 2.87790 R13 2.90974 -0.00021 0.00056 -0.00008 0.00048 2.91022 R14 2.07000 0.00006 -0.00016 -0.00004 -0.00020 2.06980 R15 2.07014 0.00006 -0.00015 -0.00004 -0.00019 2.06994 R16 2.68993 0.00002 0.00018 -0.00011 0.00008 2.69001 R17 1.87451 0.00070 -0.00076 0.00000 -0.00076 1.87375 A1 1.93036 0.00001 -0.00003 0.00004 0.00001 1.93037 A2 1.92992 0.00001 -0.00017 -0.00004 -0.00021 1.92970 A3 1.88879 -0.00001 0.00014 0.00003 0.00016 1.88895 A4 1.95233 0.00001 -0.00013 -0.00003 -0.00016 1.95217 A5 1.87089 -0.00002 0.00011 -0.00003 0.00009 1.87097 A6 1.88902 0.00000 0.00010 0.00003 0.00014 1.88916 A7 1.93384 0.00001 -0.00007 -0.00002 -0.00009 1.93375 A8 1.95135 0.00000 -0.00007 0.00001 -0.00006 1.95129 A9 1.86613 0.00001 0.00014 0.00003 0.00017 1.86630 A10 1.92863 0.00001 -0.00013 -0.00002 -0.00015 1.92847 A11 1.89006 -0.00002 0.00010 0.00000 0.00010 1.89016 A12 1.89125 -0.00001 0.00005 0.00001 0.00006 1.89131 A13 1.93106 0.00001 -0.00005 -0.00002 -0.00007 1.93099 A14 1.92226 0.00001 -0.00012 -0.00004 -0.00016 1.92211 A15 1.89897 -0.00001 0.00010 0.00002 0.00012 1.89909 A16 1.92228 0.00001 -0.00012 -0.00005 -0.00016 1.92211 A17 1.89815 -0.00001 0.00010 0.00004 0.00015 1.89830 A18 1.89031 -0.00001 0.00009 0.00005 0.00014 1.89046 A19 1.90891 -0.00001 0.00020 0.00003 0.00023 1.90914 A20 1.92588 0.00000 0.00010 0.00000 0.00011 1.92599 A21 1.89407 0.00001 -0.00003 0.00006 0.00004 1.89410 A22 1.92901 0.00000 0.00002 -0.00004 -0.00002 1.92899 A23 1.89996 0.00000 -0.00010 -0.00002 -0.00012 1.89984 A24 1.90547 0.00000 -0.00020 -0.00003 -0.00023 1.90523 A25 1.85143 0.00005 -0.00009 0.00001 -0.00008 1.85135 A26 1.85721 0.00003 -0.00013 -0.00008 -0.00021 1.85700 A27 1.81583 0.00005 -0.00032 -0.00008 -0.00039 1.81544 A28 1.93233 -0.00004 0.00042 0.00016 0.00058 1.93291 A29 1.98950 -0.00003 0.00013 0.00008 0.00021 1.98972 A30 2.00184 -0.00004 -0.00010 -0.00012 -0.00022 2.00162 A31 4.24991 -0.00010 -0.00402 -0.00303 -0.00704 4.24287 A32 2.50135 -0.00006 -0.01312 -0.00826 -0.02138 2.47997 D1 3.07667 0.00000 -0.00039 0.00004 -0.00035 3.07631 D2 0.95109 0.00001 -0.00062 0.00007 -0.00054 0.95055 D3 -1.13602 0.00000 -0.00041 0.00007 -0.00034 -1.13636 D4 -1.12407 0.00000 -0.00029 0.00009 -0.00020 -1.12427 D5 3.03354 0.00001 -0.00051 0.00012 -0.00039 3.03315 D6 0.94643 0.00000 -0.00031 0.00012 -0.00019 0.94624 D7 0.98459 -0.00001 -0.00032 0.00006 -0.00027 0.98432 D8 -1.14098 0.00000 -0.00055 0.00009 -0.00046 -1.14144 D9 3.05509 0.00000 -0.00034 0.00008 -0.00026 3.05483 D10 1.12467 0.00001 0.00003 0.00000 0.00003 1.12470 D11 -3.03483 0.00000 0.00031 0.00000 0.00030 -3.03453 D12 -0.94217 0.00000 0.00001 -0.00008 -0.00007 -0.94224 D13 -3.07389 0.00001 0.00008 -0.00001 0.00007 -3.07382 D14 -0.95020 0.00000 0.00035 -0.00001 0.00034 -0.94986 D15 1.14246 0.00000 0.00006 -0.00009 -0.00003 1.14242 D16 -0.98136 0.00001 0.00001 -0.00003 -0.00002 -0.98138 D17 1.14232 -0.00001 0.00028 -0.00003 0.00025 1.14257 D18 -3.04820 0.00000 -0.00001 -0.00011 -0.00012 -3.04833 D19 -3.14131 -0.00001 0.00017 0.00000 0.00017 -3.14114 D20 1.02823 0.00001 -0.00016 -0.00001 -0.00017 1.02806 D21 -1.06111 0.00000 0.00007 0.00006 0.00013 -1.06098 D22 -1.03661 -0.00001 0.00023 0.00000 0.00024 -1.03637 D23 3.13294 0.00001 -0.00010 -0.00001 -0.00010 3.13283 D24 1.04359 0.00000 0.00014 0.00007 0.00020 1.04380 D25 1.05241 -0.00001 0.00020 0.00001 0.00021 1.05262 D26 -1.06124 0.00001 -0.00013 0.00000 -0.00013 -1.06137 D27 3.13261 0.00000 0.00011 0.00007 0.00017 3.13278 D28 1.08391 0.00001 -0.00040 -0.00013 -0.00052 1.08339 D29 -3.14074 0.00000 -0.00002 0.00003 0.00001 -3.14073 D30 -1.02003 0.00000 -0.00035 -0.00019 -0.00054 -1.02056 D31 -3.12312 0.00000 -0.00023 -0.00007 -0.00030 -3.12342 D32 -1.06459 -0.00001 0.00015 0.00008 0.00023 -1.06436 D33 1.05613 -0.00001 -0.00019 -0.00013 -0.00031 1.05581 D34 -1.01593 0.00001 -0.00038 -0.00015 -0.00053 -1.01646 D35 1.04261 0.00000 -0.00001 0.00000 -0.00001 1.04260 D36 -3.11986 0.00000 -0.00034 -0.00021 -0.00055 -3.12042 Item Value Threshold Converged? Maximum Force 0.000703 0.000450 NO RMS Force 0.000083 0.000300 YES Maximum Displacement 0.013102 0.001800 NO RMS Displacement 0.001788 0.001200 NO Predicted change in Energy=-6.397526D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.407161 -2.906032 1.318610 2 1 0 4.497113 -2.963115 1.325205 3 1 0 3.078264 -1.869425 1.285051 4 1 0 2.990751 -3.436308 2.175277 5 6 0 1.368272 -3.602248 0.049457 6 1 0 1.039190 -2.566110 0.012202 7 1 0 1.027037 -4.149196 -0.831507 8 1 0 1.035612 -4.100167 0.960354 9 6 0 3.449004 -5.000920 -0.061049 10 1 0 3.072917 -5.459218 -0.977415 11 1 0 4.539283 -4.954197 -0.073746 12 1 0 3.107560 -5.564609 0.808047 13 7 0 2.899111 -3.584416 0.041041 14 6 0 3.380596 -2.766617 -1.171827 15 1 0 4.475056 -2.799305 -1.144461 16 1 0 2.999199 -3.279251 -2.061530 17 8 0 2.834343 -1.470524 -0.952554 18 1 0 2.845320 -0.926598 -1.781523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091466 0.000000 3 H 1.088050 1.791899 0.000000 4 H 1.090169 1.793226 1.804241 0.000000 5 C 2.500507 3.438847 2.730099 2.679381 0.000000 6 H 2.725717 3.720057 2.502666 3.040515 1.087780 7 H 3.439978 4.254365 3.726219 3.661301 1.091646 8 H 2.679281 3.661692 3.042050 2.395686 1.090101 9 C 2.508738 2.678223 3.428658 2.767518 2.509570 10 H 3.449958 3.682516 4.243276 3.746782 2.721878 11 H 2.723112 2.433773 3.673789 3.124106 3.449385 12 H 2.723686 2.994341 3.725960 2.532316 2.729733 13 N 1.533135 2.142126 2.126229 2.141330 1.530966 14 C 2.494477 2.742333 2.632984 3.435632 2.497851 15 H 2.686729 2.475192 2.952665 3.691828 3.423780 16 H 3.425066 3.716674 3.632281 4.239726 2.687103 17 O 2.747178 3.190740 2.285933 3.697579 2.774462 18 H 3.720839 4.065413 3.216684 4.687863 3.562760 6 7 8 9 10 6 H 0.000000 7 H 1.793922 0.000000 8 H 1.803424 1.792553 0.000000 9 C 3.426496 2.680478 2.771115 0.000000 10 H 3.672256 2.433736 3.122912 1.091424 0.000000 11 H 4.238042 3.682132 3.751591 1.091353 1.794963 12 H 3.728609 3.003349 2.541802 1.090713 1.788905 13 N 2.120634 2.141256 2.140972 1.522921 2.140641 14 C 2.631408 2.750741 3.438531 2.496120 2.717087 15 H 3.632826 3.716044 4.237012 2.659638 3.011484 16 H 2.941185 2.481770 3.696128 2.677386 2.435774 17 O 2.313792 3.233618 3.716137 3.692734 3.995899 18 H 3.027796 3.820185 4.567764 4.463694 4.609016 11 12 13 14 15 11 H 0.000000 12 H 1.788852 0.000000 13 N 2.140009 2.133755 0.000000 14 C 2.708107 3.438489 1.540023 0.000000 15 H 2.407097 3.650923 2.122598 1.095290 0.000000 16 H 3.021356 3.670024 2.126959 1.095367 1.802642 17 O 3.976820 4.464963 2.336657 1.423492 2.120006 18 H 4.691222 5.318438 3.223140 2.010950 2.562990 16 17 18 16 H 0.000000 17 O 2.128027 0.000000 18 H 2.374249 0.991547 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5032765 2.6958274 2.6925595 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 78 basis functions, 126 primitive gaussians, 78 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 283.6817890963 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 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 and R2 ints in memory in canonical form, NReq=10579466. SCF Done: E(UB3LYP) = -287.806293520 A.U. after 8 cycles Convg = 0.4843D-08 -V/T = 2.0095 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000027809 0.000029278 0.000179417 2 1 -0.000009982 -0.000005045 -0.000024287 3 1 0.000033208 -0.000002713 -0.000025064 4 1 -0.000007189 -0.000002248 -0.000020750 5 6 -0.000148398 -0.000022001 0.000047096 6 1 -0.000003733 0.000024457 -0.000010609 7 1 0.000028498 0.000012990 -0.000000782 8 1 0.000022464 0.000008748 -0.000001155 9 6 0.000057617 -0.000218670 0.000030617 10 1 -0.000006115 0.000021832 -0.000002493 11 1 -0.000005467 0.000021427 -0.000001252 12 1 -0.000010254 0.000034177 -0.000003655 13 7 0.000163390 0.000292064 -0.000439129 14 6 -0.000209123 -0.000150277 0.000543186 15 1 0.000138926 -0.000021768 -0.000076952 16 1 0.000013809 -0.000049821 -0.000133164 17 8 -0.000179823 -0.000598034 0.000800268 18 1 0.000094362 0.000625604 -0.000861291 ------------------------------------------------------------------- Cartesian Forces: Max 0.000861291 RMS 0.000235819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001063308 RMS 0.000127653 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 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -9.45D-07 DEPred=-6.40D-07 R= 1.48D+00 Trust test= 1.48D+00 RLast= 2.26D-02 DXMaxT set to 9.58D-01 ITU= 0 0 0 0 0 1 1 1 1 1 1 0 0 1 0 -1 1 0 Eigenvalues --- 0.00086 0.00245 0.00250 0.00371 0.00828 Eigenvalues --- 0.04597 0.04940 0.05521 0.05847 0.05918 Eigenvalues --- 0.05974 0.06014 0.06071 0.06151 0.06954 Eigenvalues --- 0.07251 0.08355 0.14591 0.14824 0.15558 Eigenvalues --- 0.15992 0.16000 0.16001 0.16003 0.16009 Eigenvalues --- 0.16075 0.16181 0.16387 0.16778 0.17163 Eigenvalues --- 0.23023 0.29730 0.31392 0.31445 0.32902 Eigenvalues --- 0.34789 0.34804 0.34814 0.34815 0.34817 Eigenvalues --- 0.34819 0.34899 0.34915 0.35237 0.37247 Eigenvalues --- 0.38708 0.49118 2.50087 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-9.39953606D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.66187 -2.30092 0.84891 -0.21297 0.00311 Iteration 1 RMS(Cart)= 0.00369831 RMS(Int)= 0.00015961 Iteration 2 RMS(Cart)= 0.00013047 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06257 -0.00001 0.00004 0.00001 0.00005 2.06262 R2 2.05612 0.00000 -0.00001 -0.00001 -0.00002 2.05610 R3 2.06012 -0.00001 0.00005 0.00000 0.00006 2.06018 R4 2.89720 0.00011 -0.00058 -0.00008 -0.00066 2.89655 R5 2.05561 0.00002 -0.00003 0.00001 -0.00002 2.05558 R6 2.06291 -0.00001 0.00002 0.00001 0.00003 2.06294 R7 2.05999 -0.00001 0.00006 0.00001 0.00007 2.06006 R8 2.89311 0.00010 -0.00030 0.00001 -0.00029 2.89282 R9 2.06249 0.00000 0.00002 0.00000 0.00002 2.06251 R10 2.06236 0.00000 0.00003 0.00001 0.00004 2.06240 R11 2.06115 -0.00002 0.00007 0.00001 0.00008 2.06123 R12 2.87790 0.00014 -0.00034 -0.00001 -0.00035 2.87755 R13 2.91022 -0.00035 0.00055 -0.00014 0.00041 2.91064 R14 2.06980 0.00014 -0.00026 0.00002 -0.00024 2.06956 R15 2.06994 0.00013 -0.00025 0.00002 -0.00024 2.06971 R16 2.69001 0.00003 0.00005 -0.00005 0.00000 2.69001 R17 1.87375 0.00106 -0.00091 -0.00009 -0.00100 1.87275 A1 1.93037 0.00002 0.00002 0.00005 0.00007 1.93044 A2 1.92970 0.00002 -0.00028 -0.00009 -0.00037 1.92934 A3 1.88895 -0.00003 0.00022 0.00005 0.00027 1.88922 A4 1.95217 0.00002 -0.00021 -0.00005 -0.00027 1.95190 A5 1.87097 -0.00002 0.00010 -0.00001 0.00009 1.87106 A6 1.88916 -0.00002 0.00018 0.00007 0.00024 1.88940 A7 1.93375 0.00001 -0.00012 -0.00002 -0.00014 1.93361 A8 1.95129 0.00001 -0.00008 0.00000 -0.00009 1.95120 A9 1.86630 0.00000 0.00022 0.00002 0.00023 1.86653 A10 1.92847 0.00003 -0.00021 -0.00002 -0.00023 1.92824 A11 1.89016 -0.00003 0.00014 0.00002 0.00016 1.89032 A12 1.89131 -0.00002 0.00008 0.00001 0.00010 1.89141 A13 1.93099 0.00002 -0.00009 0.00001 -0.00009 1.93090 A14 1.92211 0.00003 -0.00020 -0.00001 -0.00022 1.92189 A15 1.89909 -0.00002 0.00015 0.00001 0.00016 1.89925 A16 1.92211 0.00003 -0.00021 -0.00002 -0.00023 1.92188 A17 1.89830 -0.00002 0.00019 0.00002 0.00021 1.89851 A18 1.89046 -0.00003 0.00019 0.00000 0.00018 1.89064 A19 1.90914 -0.00002 0.00029 0.00005 0.00034 1.90948 A20 1.92599 -0.00001 0.00014 -0.00001 0.00012 1.92611 A21 1.89410 0.00002 0.00004 0.00021 0.00025 1.89435 A22 1.92899 0.00001 -0.00004 -0.00008 -0.00012 1.92887 A23 1.89984 0.00000 -0.00013 -0.00006 -0.00020 1.89964 A24 1.90523 0.00001 -0.00030 -0.00009 -0.00040 1.90484 A25 1.85135 0.00008 -0.00013 0.00008 -0.00005 1.85130 A26 1.85700 0.00006 -0.00029 -0.00012 -0.00041 1.85659 A27 1.81544 0.00001 -0.00050 -0.00022 -0.00072 1.81472 A28 1.93291 -0.00008 0.00078 0.00003 0.00082 1.93373 A29 1.98972 -0.00001 0.00026 0.00034 0.00061 1.99032 A30 2.00162 -0.00003 -0.00027 -0.00015 -0.00042 2.00120 A31 4.24287 -0.00014 -0.00953 -0.00556 -0.01510 4.22777 A32 2.47997 -0.00005 -0.02846 -0.01514 -0.04360 2.43637 D1 3.07631 0.00000 -0.00046 -0.00004 -0.00050 3.07581 D2 0.95055 0.00001 -0.00070 0.00004 -0.00066 0.94989 D3 -1.13636 0.00000 -0.00043 0.00003 -0.00040 -1.13676 D4 -1.12427 0.00000 -0.00026 0.00003 -0.00023 -1.12450 D5 3.03315 0.00001 -0.00050 0.00011 -0.00039 3.03276 D6 0.94624 -0.00001 -0.00023 0.00010 -0.00013 0.94611 D7 0.98432 0.00000 -0.00036 0.00000 -0.00036 0.98396 D8 -1.14144 0.00001 -0.00059 0.00008 -0.00052 -1.14196 D9 3.05483 -0.00001 -0.00033 0.00007 -0.00026 3.05457 D10 1.12470 0.00002 -0.00001 -0.00004 -0.00005 1.12465 D11 -3.03453 -0.00001 0.00033 -0.00008 0.00025 -3.03428 D12 -0.94224 0.00000 -0.00015 -0.00028 -0.00043 -0.94268 D13 -3.07382 0.00001 0.00004 -0.00004 -0.00001 -3.07382 D14 -0.94986 -0.00001 0.00038 -0.00008 0.00030 -0.94957 D15 1.14242 0.00000 -0.00010 -0.00029 -0.00039 1.14204 D16 -0.98138 0.00001 -0.00008 -0.00005 -0.00014 -0.98152 D17 1.14257 -0.00001 0.00026 -0.00009 0.00017 1.14274 D18 -3.04833 0.00000 -0.00022 -0.00030 -0.00052 -3.04884 D19 -3.14114 -0.00002 0.00024 0.00013 0.00037 -3.14077 D20 1.02806 0.00001 -0.00020 0.00014 -0.00006 1.02800 D21 -1.06098 0.00001 0.00018 0.00032 0.00050 -1.06047 D22 -1.03637 -0.00002 0.00033 0.00016 0.00048 -1.03588 D23 3.13283 0.00001 -0.00011 0.00016 0.00005 3.13289 D24 1.04380 0.00000 0.00027 0.00035 0.00062 1.04441 D25 1.05262 -0.00002 0.00029 0.00014 0.00044 1.05305 D26 -1.06137 0.00001 -0.00014 0.00015 0.00000 -1.06136 D27 3.13278 0.00001 0.00023 0.00034 0.00057 3.13335 D28 1.08339 0.00002 -0.00063 -0.00027 -0.00090 1.08249 D29 -3.14073 -0.00001 0.00007 -0.00025 -0.00018 -3.14092 D30 -1.02056 -0.00001 -0.00063 -0.00059 -0.00122 -1.02178 D31 -3.12342 0.00001 -0.00033 -0.00013 -0.00046 -3.12388 D32 -1.06436 -0.00002 0.00037 -0.00011 0.00025 -1.06410 D33 1.05581 -0.00002 -0.00033 -0.00045 -0.00078 1.05503 D34 -1.01646 0.00002 -0.00064 -0.00033 -0.00097 -1.01743 D35 1.04260 -0.00001 0.00006 -0.00031 -0.00025 1.04235 D36 -3.12042 -0.00001 -0.00064 -0.00065 -0.00128 -3.12170 Item Value Threshold Converged? Maximum Force 0.001063 0.000450 NO RMS Force 0.000128 0.000300 YES Maximum Displacement 0.027781 0.001800 NO RMS Displacement 0.003735 0.001200 NO Predicted change in Energy=-1.122192D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.406726 -2.905396 1.317738 2 1 0 4.496733 -2.961995 1.324089 3 1 0 3.077294 -1.868978 1.283957 4 1 0 2.991137 -3.435245 2.175105 5 6 0 1.367708 -3.603711 0.050158 6 1 0 1.037455 -2.567967 0.012677 7 1 0 1.026428 -4.151297 -0.830411 8 1 0 1.035757 -4.101679 0.961328 9 6 0 3.449251 -5.000442 -0.061063 10 1 0 3.073161 -5.459298 -0.977162 11 1 0 4.539518 -4.953108 -0.074190 12 1 0 3.108693 -5.564489 0.808202 13 7 0 2.898376 -3.584524 0.041102 14 6 0 3.378413 -2.767084 -1.172860 15 1 0 4.472797 -2.798276 -1.145782 16 1 0 2.996652 -3.280903 -2.061569 17 8 0 2.829670 -1.471980 -0.953961 18 1 0 2.860021 -0.921884 -1.777727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091493 0.000000 3 H 1.088039 1.791956 0.000000 4 H 1.090199 1.793045 1.804095 0.000000 5 C 2.500400 3.438822 2.730246 2.679422 0.000000 6 H 2.725892 3.720439 2.503134 3.040582 1.087767 7 H 3.439860 4.254331 3.726336 3.661413 1.091661 8 H 2.679481 3.661807 3.042518 2.396017 1.090135 9 C 2.508409 2.677896 3.428337 2.767699 2.509193 10 H 3.449673 3.682232 4.243003 3.747040 2.721609 11 H 2.722830 2.433422 3.673489 3.124215 3.449161 12 H 2.723826 2.994289 3.726141 2.532968 2.729525 13 N 1.532787 2.142042 2.125982 2.141229 1.530815 14 C 2.494596 2.742879 2.633100 3.435883 2.497730 15 H 2.686431 2.475407 2.952060 3.691793 3.423533 16 H 3.424745 3.716803 3.632159 4.239489 2.686458 17 O 2.747415 3.191983 2.286307 3.697504 2.773061 18 H 3.716868 4.057357 3.212180 4.686049 3.572165 6 7 8 9 10 6 H 0.000000 7 H 1.793837 0.000000 8 H 1.803390 1.792451 0.000000 9 C 3.426242 2.680115 2.770922 0.000000 10 H 3.672012 2.433418 3.122801 1.091435 0.000000 11 H 4.238029 3.681925 3.751475 1.091373 1.794934 12 H 3.728542 3.002997 2.541716 1.090756 1.788813 13 N 2.120666 2.141251 2.140938 1.522736 2.140605 14 C 2.631584 2.750482 3.438596 2.495796 2.716522 15 H 3.632719 3.715856 4.236982 2.659661 3.011387 16 H 2.940957 2.480952 3.695496 2.676507 2.434584 17 O 2.312491 3.231979 3.715074 3.692045 3.994813 18 H 3.039225 3.832568 4.576184 4.464165 4.612425 11 12 13 14 15 11 H 0.000000 12 H 1.788760 0.000000 13 N 2.140014 2.133761 0.000000 14 C 2.708125 3.438434 1.540243 0.000000 15 H 2.407501 3.651132 2.122659 1.095163 0.000000 16 H 3.020990 3.669183 2.126751 1.095242 1.802942 17 O 3.976912 4.464493 2.336175 1.423493 2.120313 18 H 4.687592 5.320023 3.224789 2.009816 2.553674 16 17 18 16 H 0.000000 17 O 2.127647 0.000000 18 H 2.379959 0.991019 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5037931 2.6963952 2.6930463 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 78 basis functions, 126 primitive gaussians, 78 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 283.7021025502 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not 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 and R2 ints in memory in canonical form, NReq=10579466. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -287.806295481 A.U. after 10 cycles Convg = 0.2461D-08 -V/T = 2.0095 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000055077 0.000087446 0.000345503 2 1 -0.000023154 0.000000494 -0.000052720 3 1 0.000040112 -0.000002322 -0.000038339 4 1 -0.000017091 -0.000014168 -0.000047340 5 6 -0.000300558 -0.000022557 0.000086113 6 1 -0.000011130 0.000032993 -0.000028639 7 1 0.000053438 0.000033875 -0.000004615 8 1 0.000051865 0.000013208 -0.000001850 9 6 0.000100761 -0.000371834 0.000057206 10 1 -0.000008208 0.000042274 -0.000002034 11 1 -0.000015838 0.000040044 -0.000004989 12 1 -0.000018495 0.000065464 -0.000012672 13 7 0.000281733 0.000389039 -0.000694460 14 6 -0.000334335 -0.000255073 0.000860398 15 1 0.000243091 -0.000062412 -0.000141314 16 1 0.000039142 -0.000102210 -0.000231064 17 8 -0.000223705 -0.000862269 0.001131917 18 1 0.000087298 0.000988007 -0.001221101 ------------------------------------------------------------------- Cartesian Forces: Max 0.001221101 RMS 0.000353152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001565098 RMS 0.000193207 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 6 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= -1.96D-06 DEPred=-1.12D-06 R= 1.75D+00 SS= 1.41D+00 RLast= 4.63D-02 DXNew= 1.6111D+00 1.3890D-01 Trust test= 1.75D+00 RLast= 4.63D-02 DXMaxT set to 9.58D-01 ITU= 1 0 0 0 0 0 1 1 1 1 1 1 0 0 1 0 -1 1 0 Eigenvalues --- 0.00047 0.00245 0.00250 0.00370 0.00828 Eigenvalues --- 0.04600 0.04938 0.05507 0.05845 0.05916 Eigenvalues --- 0.05973 0.06020 0.06069 0.06147 0.06991 Eigenvalues --- 0.07338 0.08363 0.14589 0.14778 0.15715 Eigenvalues --- 0.15997 0.16000 0.16001 0.16004 0.16008 Eigenvalues --- 0.16101 0.16164 0.16408 0.16675 0.17168 Eigenvalues --- 0.22009 0.28965 0.31423 0.31835 0.32743 Eigenvalues --- 0.34797 0.34803 0.34814 0.34815 0.34817 Eigenvalues --- 0.34819 0.34893 0.34907 0.35208 0.37249 Eigenvalues --- 0.38726 0.50035 2.76880 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-1.99271071D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.65823 -2.92576 0.61763 1.63228 -0.98238 Iteration 1 RMS(Cart)= 0.00626718 RMS(Int)= 0.00042959 Iteration 2 RMS(Cart)= 0.00036289 RMS(Int)= 0.00000072 Iteration 3 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06262 -0.00002 0.00005 0.00002 0.00007 2.06270 R2 2.05610 -0.00001 -0.00001 -0.00002 -0.00002 2.05607 R3 2.06018 -0.00002 0.00003 0.00002 0.00005 2.06023 R4 2.89655 0.00021 -0.00052 -0.00026 -0.00079 2.89576 R5 2.05558 0.00003 -0.00001 0.00001 0.00000 2.05558 R6 2.06294 -0.00003 0.00003 0.00000 0.00003 2.06297 R7 2.06006 -0.00002 0.00005 0.00002 0.00007 2.06012 R8 2.89282 0.00021 -0.00015 0.00000 -0.00015 2.89267 R9 2.06251 -0.00001 0.00003 -0.00001 0.00002 2.06253 R10 2.06240 -0.00001 0.00004 0.00000 0.00005 2.06244 R11 2.06123 -0.00004 0.00007 0.00002 0.00009 2.06132 R12 2.87755 0.00023 -0.00026 0.00005 -0.00021 2.87734 R13 2.91064 -0.00051 0.00015 -0.00007 0.00008 2.91071 R14 2.06956 0.00024 -0.00016 0.00007 -0.00008 2.06947 R15 2.06971 0.00022 -0.00015 0.00007 -0.00008 2.06963 R16 2.69001 0.00015 -0.00013 -0.00008 -0.00020 2.68981 R17 1.87275 0.00157 -0.00075 -0.00024 -0.00099 1.87176 A1 1.93044 0.00003 0.00008 0.00012 0.00020 1.93064 A2 1.92934 0.00006 -0.00034 -0.00009 -0.00043 1.92891 A3 1.88922 -0.00006 0.00027 0.00002 0.00029 1.88951 A4 1.95190 0.00004 -0.00023 -0.00007 -0.00031 1.95160 A5 1.87106 -0.00003 0.00004 -0.00008 -0.00004 1.87102 A6 1.88940 -0.00005 0.00022 0.00010 0.00032 1.88973 A7 1.93361 0.00001 -0.00011 -0.00007 -0.00019 1.93342 A8 1.95120 0.00003 -0.00007 0.00002 -0.00005 1.95115 A9 1.86653 0.00002 0.00015 0.00016 0.00031 1.86684 A10 1.92824 0.00006 -0.00020 -0.00002 -0.00022 1.92803 A11 1.89032 -0.00006 0.00016 -0.00007 0.00009 1.89041 A12 1.89141 -0.00006 0.00010 -0.00001 0.00009 1.89150 A13 1.93090 0.00004 -0.00005 -0.00002 -0.00007 1.93083 A14 1.92189 0.00005 -0.00016 -0.00007 -0.00022 1.92166 A15 1.89925 -0.00004 0.00013 0.00002 0.00015 1.89940 A16 1.92188 0.00005 -0.00017 -0.00007 -0.00023 1.92165 A17 1.89851 -0.00004 0.00015 0.00008 0.00023 1.89874 A18 1.89064 -0.00006 0.00010 0.00006 0.00016 1.89081 A19 1.90948 -0.00003 0.00030 0.00004 0.00033 1.90981 A20 1.92611 -0.00002 0.00009 0.00002 0.00011 1.92622 A21 1.89435 0.00003 0.00028 0.00025 0.00053 1.89488 A22 1.92887 0.00001 -0.00014 -0.00009 -0.00023 1.92864 A23 1.89964 -0.00001 -0.00015 -0.00011 -0.00027 1.89937 A24 1.90484 0.00002 -0.00037 -0.00010 -0.00047 1.90437 A25 1.85130 0.00013 -0.00007 0.00006 -0.00001 1.85129 A26 1.85659 0.00010 -0.00042 -0.00031 -0.00073 1.85586 A27 1.81472 -0.00004 -0.00070 -0.00033 -0.00103 1.81369 A28 1.93373 -0.00015 0.00063 0.00002 0.00065 1.93438 A29 1.99032 0.00002 0.00068 0.00063 0.00131 1.99164 A30 2.00120 -0.00002 -0.00030 -0.00016 -0.00046 2.00074 A31 4.22777 -0.00028 -0.01534 -0.01140 -0.02674 4.20104 A32 2.43637 0.00001 -0.04286 -0.02699 -0.06985 2.36652 D1 3.07581 0.00001 -0.00046 -0.00007 -0.00053 3.07528 D2 0.94989 0.00002 -0.00054 0.00001 -0.00053 0.94936 D3 -1.13676 -0.00001 -0.00031 -0.00004 -0.00035 -1.13711 D4 -1.12450 -0.00001 -0.00020 0.00004 -0.00016 -1.12466 D5 3.03276 0.00001 -0.00028 0.00012 -0.00016 3.03261 D6 0.94611 -0.00002 -0.00005 0.00008 0.00002 0.94613 D7 0.98396 0.00000 -0.00034 -0.00003 -0.00037 0.98359 D8 -1.14196 0.00002 -0.00042 0.00005 -0.00037 -1.14233 D9 3.05457 -0.00001 -0.00019 0.00000 -0.00019 3.05439 D10 1.12465 0.00003 -0.00030 0.00018 -0.00012 1.12453 D11 -3.03428 -0.00001 -0.00008 0.00016 0.00009 -3.03419 D12 -0.94268 0.00002 -0.00071 -0.00009 -0.00080 -0.94348 D13 -3.07382 0.00001 -0.00026 0.00014 -0.00012 -3.07395 D14 -0.94957 -0.00002 -0.00004 0.00013 0.00008 -0.94948 D15 1.14204 0.00000 -0.00068 -0.00012 -0.00080 1.14123 D16 -0.98152 0.00001 -0.00035 0.00007 -0.00028 -0.98180 D17 1.14274 -0.00002 -0.00013 0.00006 -0.00007 1.14267 D18 -3.04884 0.00000 -0.00077 -0.00019 -0.00096 -3.04980 D19 -3.14077 -0.00002 0.00050 -0.00003 0.00047 -3.14030 D20 1.02800 0.00002 0.00016 -0.00003 0.00013 1.02813 D21 -1.06047 0.00001 0.00067 0.00023 0.00089 -1.05958 D22 -1.03588 -0.00003 0.00061 0.00000 0.00060 -1.03528 D23 3.13289 0.00001 0.00026 0.00000 0.00027 3.13315 D24 1.04441 0.00001 0.00077 0.00026 0.00103 1.04545 D25 1.05305 -0.00002 0.00055 0.00000 0.00055 1.05361 D26 -1.06136 0.00002 0.00021 0.00000 0.00022 -1.06115 D27 3.13335 0.00001 0.00072 0.00026 0.00098 3.13433 D28 1.08249 0.00005 -0.00069 -0.00048 -0.00117 1.08132 D29 -3.14092 -0.00002 -0.00020 -0.00058 -0.00078 3.14149 D30 -1.02178 -0.00001 -0.00109 -0.00107 -0.00216 -1.02394 D31 -3.12388 0.00002 -0.00026 -0.00036 -0.00061 -3.12450 D32 -1.06410 -0.00004 0.00023 -0.00045 -0.00023 -1.06433 D33 1.05503 -0.00004 -0.00066 -0.00094 -0.00161 1.05343 D34 -1.01743 0.00004 -0.00074 -0.00060 -0.00134 -1.01877 D35 1.04235 -0.00002 -0.00026 -0.00070 -0.00096 1.04140 D36 -3.12170 -0.00002 -0.00115 -0.00118 -0.00234 -3.12404 Item Value Threshold Converged? Maximum Force 0.001565 0.000450 NO RMS Force 0.000193 0.000300 YES Maximum Displacement 0.047881 0.001800 NO RMS Displacement 0.006371 0.001200 NO Predicted change in Energy=-1.737004D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.405953 -2.904251 1.316374 2 1 0 4.496061 -2.959698 1.322036 3 1 0 3.075197 -1.868277 1.282324 4 1 0 2.991932 -3.433780 2.174731 5 6 0 1.366638 -3.606046 0.051416 6 1 0 1.034464 -2.570920 0.013820 7 1 0 1.025327 -4.154484 -0.828630 8 1 0 1.036129 -4.104306 0.962993 9 6 0 3.449743 -4.999685 -0.061183 10 1 0 3.073614 -5.459397 -0.976849 11 1 0 4.539975 -4.951231 -0.075030 12 1 0 3.110563 -5.564132 0.808419 13 7 0 2.897186 -3.584546 0.041027 14 6 0 3.374568 -2.767739 -1.174458 15 1 0 4.468991 -2.796546 -1.148149 16 1 0 2.992582 -3.283917 -2.061649 17 8 0 2.821507 -1.474450 -0.956395 18 1 0 2.885358 -0.914850 -1.771164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091532 0.000000 3 H 1.088026 1.792103 0.000000 4 H 1.090225 1.792832 1.803919 0.000000 5 C 2.500289 3.438827 2.730229 2.679501 0.000000 6 H 2.726118 3.720918 2.503478 3.040682 1.087768 7 H 3.439696 4.254277 3.726236 3.661574 1.091676 8 H 2.679753 3.661990 3.042959 2.396472 1.090171 9 C 2.508072 2.677615 3.427975 2.767844 2.508831 10 H 3.449362 3.681945 4.242642 3.747299 2.721398 11 H 2.722525 2.433090 3.673226 3.124184 3.448997 12 H 2.724012 2.994408 3.726283 2.533630 2.729181 13 N 1.532370 2.141920 2.125579 2.141122 1.530735 14 C 2.494768 2.743552 2.633331 3.436145 2.497460 15 H 2.686173 2.475715 2.951533 3.691789 3.423279 16 H 3.424334 3.716839 3.632219 4.239030 2.685611 17 O 2.747979 3.193954 2.287209 3.697563 2.770564 18 H 3.709667 4.042729 3.204505 4.682570 3.587596 6 7 8 9 10 6 H 0.000000 7 H 1.793733 0.000000 8 H 1.803387 1.792358 0.000000 9 C 3.426091 2.679764 2.770591 0.000000 10 H 3.671901 2.433156 3.122596 1.091445 0.000000 11 H 4.238206 3.681776 3.751229 1.091396 1.794916 12 H 3.728390 3.002540 2.541312 1.090802 1.788718 13 N 2.120829 2.141259 2.140960 1.522624 2.140622 14 C 2.631887 2.749835 3.438518 2.495319 2.715630 15 H 3.632776 3.715496 4.236945 2.659734 3.011178 16 H 2.941116 2.479580 3.694483 2.674831 2.432297 17 O 2.310214 3.228802 3.713188 3.690985 3.992966 18 H 3.058521 3.852702 4.589978 4.464129 4.617282 11 12 13 14 15 11 H 0.000000 12 H 1.788672 0.000000 13 N 2.140106 2.133818 0.000000 14 C 2.708238 3.438213 1.540282 0.000000 15 H 2.408171 3.651440 2.122652 1.095119 0.000000 16 H 3.020102 3.667504 2.126199 1.095199 1.803274 17 O 3.977178 4.463588 2.335184 1.423385 2.121064 18 H 4.680492 5.321728 3.226679 2.007133 2.537090 16 17 18 16 H 0.000000 17 O 2.127210 0.000000 18 H 2.389217 0.990494 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5042953 2.6974197 2.6938670 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 78 basis functions, 126 primitive gaussians, 78 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 283.7330956976 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not 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 and R2 ints in memory in canonical form, NReq=10579466. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -287.806298289 A.U. after 10 cycles Convg = 0.2472D-08 -V/T = 2.0095 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000088039 0.000162474 0.000519579 2 1 -0.000042563 0.000013348 -0.000080926 3 1 0.000061247 -0.000002414 -0.000042851 4 1 -0.000030691 -0.000030537 -0.000077101 5 6 -0.000465906 -0.000012375 0.000120425 6 1 -0.000027916 0.000029298 -0.000055977 7 1 0.000076901 0.000064091 -0.000007884 8 1 0.000089740 0.000015828 0.000000632 9 6 0.000132448 -0.000516991 0.000093088 10 1 -0.000010686 0.000066146 -0.000001090 11 1 -0.000029243 0.000063522 -0.000008317 12 1 -0.000028835 0.000100428 -0.000023719 13 7 0.000419529 0.000424025 -0.000939589 14 6 -0.000398832 -0.000653256 0.001280513 15 1 0.000321359 -0.000075283 -0.000218891 16 1 0.000071145 -0.000111860 -0.000320233 17 8 -0.000260770 -0.001099042 0.001289007 18 1 0.000035034 0.001562599 -0.001526668 ------------------------------------------------------------------- Cartesian Forces: Max 0.001562599 RMS 0.000478183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002139838 RMS 0.000276649 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 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 DE= -2.81D-06 DEPred=-1.74D-06 R= 1.62D+00 SS= 1.41D+00 RLast= 7.50D-02 DXNew= 1.6111D+00 2.2502D-01 Trust test= 1.62D+00 RLast= 7.50D-02 DXMaxT set to 9.58D-01 ITU= 1 1 0 0 0 0 0 1 1 1 1 1 1 0 0 1 0 -1 1 0 Eigenvalues --- 0.00076 0.00245 0.00250 0.00374 0.00832 Eigenvalues --- 0.04590 0.04939 0.05437 0.05843 0.05914 Eigenvalues --- 0.05971 0.06021 0.06067 0.06150 0.06902 Eigenvalues --- 0.07153 0.08273 0.14529 0.14628 0.15359 Eigenvalues --- 0.15984 0.16000 0.16002 0.16004 0.16006 Eigenvalues --- 0.16059 0.16115 0.16355 0.16782 0.17133 Eigenvalues --- 0.21713 0.26978 0.31427 0.32076 0.32709 Eigenvalues --- 0.34766 0.34803 0.34814 0.34815 0.34817 Eigenvalues --- 0.34820 0.34889 0.34907 0.35162 0.37250 Eigenvalues --- 0.38013 0.54277 2.28292 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-4.37967761D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.45054 -2.81464 0.00000 3.48201 -1.11791 Iteration 1 RMS(Cart)= 0.00829383 RMS(Int)= 0.00040150 Iteration 2 RMS(Cart)= 0.00060425 RMS(Int)= 0.00000125 Iteration 3 RMS(Cart)= 0.00000106 RMS(Int)= 0.00000056 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000056 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06270 -0.00004 -0.00014 0.00003 -0.00011 2.06259 R2 2.05607 -0.00005 0.00005 -0.00002 0.00003 2.05610 R3 2.06023 -0.00003 -0.00018 0.00003 -0.00015 2.06008 R4 2.89576 0.00032 0.00191 -0.00037 0.00154 2.89730 R5 2.05558 0.00004 0.00010 -0.00001 0.00009 2.05567 R6 2.06297 -0.00005 -0.00008 0.00002 -0.00007 2.06290 R7 2.06012 -0.00003 -0.00019 0.00004 -0.00016 2.05997 R8 2.89267 0.00033 0.00097 -0.00018 0.00078 2.89345 R9 2.06253 -0.00002 -0.00006 0.00002 -0.00004 2.06249 R10 2.06244 -0.00002 -0.00010 0.00003 -0.00007 2.06237 R11 2.06132 -0.00006 -0.00023 0.00004 -0.00019 2.06112 R12 2.87734 0.00029 0.00109 -0.00006 0.00103 2.87837 R13 2.91071 -0.00065 -0.00150 0.00005 -0.00145 2.90926 R14 2.06947 0.00032 0.00084 -0.00012 0.00072 2.07019 R15 2.06963 0.00029 0.00082 -0.00011 0.00071 2.07034 R16 2.68981 0.00050 -0.00011 -0.00021 -0.00032 2.68949 R17 1.87176 0.00214 0.00290 0.00007 0.00296 1.87473 A1 1.93064 0.00002 -0.00012 0.00004 -0.00008 1.93056 A2 1.92891 0.00009 0.00101 -0.00019 0.00082 1.92973 A3 1.88951 -0.00008 -0.00078 0.00016 -0.00061 1.88890 A4 1.95160 0.00007 0.00075 -0.00016 0.00059 1.95219 A5 1.87102 -0.00002 -0.00032 -0.00001 -0.00033 1.87069 A6 1.88973 -0.00009 -0.00065 0.00018 -0.00047 1.88925 A7 1.93342 -0.00001 0.00039 -0.00004 0.00035 1.93377 A8 1.95115 0.00005 0.00027 -0.00009 0.00018 1.95133 A9 1.86684 0.00006 -0.00067 0.00010 -0.00056 1.86627 A10 1.92803 0.00010 0.00069 -0.00014 0.00055 1.92857 A11 1.89041 -0.00009 -0.00048 0.00010 -0.00039 1.89002 A12 1.89150 -0.00011 -0.00029 0.00009 -0.00020 1.89129 A13 1.93083 0.00006 0.00029 -0.00003 0.00026 1.93108 A14 1.92166 0.00008 0.00066 -0.00008 0.00059 1.92225 A15 1.89940 -0.00006 -0.00048 0.00005 -0.00043 1.89897 A16 1.92165 0.00008 0.00069 -0.00010 0.00060 1.92225 A17 1.89874 -0.00007 -0.00062 0.00007 -0.00055 1.89820 A18 1.89081 -0.00010 -0.00059 0.00008 -0.00051 1.89030 A19 1.90981 -0.00003 -0.00099 0.00018 -0.00081 1.90900 A20 1.92622 -0.00004 -0.00040 -0.00002 -0.00042 1.92581 A21 1.89488 0.00004 -0.00042 0.00011 -0.00032 1.89457 A22 1.92864 0.00002 0.00023 -0.00011 0.00013 1.92877 A23 1.89937 -0.00003 0.00050 0.00003 0.00053 1.89991 A24 1.90437 0.00004 0.00108 -0.00019 0.00089 1.90526 A25 1.85129 0.00021 0.00023 -0.00003 0.00021 1.85150 A26 1.85586 0.00016 0.00098 -0.00019 0.00080 1.85666 A27 1.81369 0.00002 0.00184 0.00024 0.00208 1.81577 A28 1.93438 -0.00024 -0.00259 0.00050 -0.00209 1.93229 A29 1.99164 0.00000 -0.00116 -0.00013 -0.00129 1.99035 A30 2.00074 -0.00008 0.00116 -0.00039 0.00077 2.00150 A31 4.20104 -0.00066 0.03581 -0.00626 0.02955 4.23058 A32 2.36652 0.00022 0.10751 -0.01087 0.09664 2.46316 D1 3.07528 0.00002 0.00147 -0.00101 0.00046 3.07574 D2 0.94936 0.00004 0.00209 -0.00099 0.00110 0.95046 D3 -1.13711 -0.00001 0.00126 -0.00081 0.00046 -1.13666 D4 -1.12466 -0.00001 0.00074 -0.00089 -0.00015 -1.12481 D5 3.03261 0.00001 0.00135 -0.00086 0.00049 3.03310 D6 0.94613 -0.00004 0.00053 -0.00068 -0.00016 0.94598 D7 0.98359 0.00000 0.00108 -0.00098 0.00010 0.98370 D8 -1.14233 0.00003 0.00170 -0.00096 0.00074 -1.14158 D9 3.05439 -0.00002 0.00087 -0.00078 0.00009 3.05448 D10 1.12453 0.00004 0.00007 -0.00013 -0.00006 1.12447 D11 -3.03419 -0.00001 -0.00093 -0.00010 -0.00103 -3.03522 D12 -0.94348 0.00003 0.00086 -0.00038 0.00048 -0.94300 D13 -3.07395 0.00002 -0.00010 -0.00007 -0.00016 -3.07411 D14 -0.94948 -0.00004 -0.00109 -0.00004 -0.00114 -0.95062 D15 1.14123 0.00000 0.00069 -0.00032 0.00037 1.14161 D16 -0.98180 0.00002 0.00028 -0.00013 0.00016 -0.98164 D17 1.14267 -0.00004 -0.00071 -0.00010 -0.00081 1.14185 D18 -3.04980 0.00000 0.00108 -0.00038 0.00070 -3.04911 D19 -3.14030 -0.00003 -0.00093 0.00012 -0.00081 -3.14111 D20 1.02813 0.00002 0.00042 -0.00002 0.00040 1.02853 D21 -1.05958 0.00002 -0.00102 0.00012 -0.00089 -1.06047 D22 -1.03528 -0.00003 -0.00124 0.00016 -0.00108 -1.03635 D23 3.13315 0.00001 0.00011 0.00002 0.00013 3.13329 D24 1.04545 0.00001 -0.00133 0.00016 -0.00116 1.04428 D25 1.05361 -0.00003 -0.00110 0.00014 -0.00097 1.05264 D26 -1.06115 0.00002 0.00025 -0.00001 0.00024 -1.06090 D27 3.13433 0.00002 -0.00119 0.00014 -0.00105 3.13328 D28 1.08132 0.00006 0.00238 -0.00117 0.00121 1.08252 D29 3.14149 -0.00003 -0.00001 -0.00070 -0.00071 3.14078 D30 -1.02394 -0.00005 0.00270 -0.00112 0.00157 -1.02237 D31 -3.12450 0.00003 0.00123 -0.00087 0.00036 -3.12414 D32 -1.06433 -0.00006 -0.00115 -0.00040 -0.00156 -1.06589 D33 1.05343 -0.00007 0.00155 -0.00082 0.00072 1.05415 D34 -1.01877 0.00006 0.00247 -0.00110 0.00138 -1.01740 D35 1.04140 -0.00003 0.00009 -0.00063 -0.00054 1.04086 D36 -3.12404 -0.00004 0.00279 -0.00105 0.00174 -3.12229 Item Value Threshold Converged? Maximum Force 0.002140 0.000450 NO RMS Force 0.000277 0.000300 YES Maximum Displacement 0.065579 0.001800 NO RMS Displacement 0.008506 0.001200 NO Predicted change in Energy=-1.926267D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.407132 -2.905857 1.318376 2 1 0 4.497088 -2.963022 1.324895 3 1 0 3.078118 -1.869306 1.284468 4 1 0 2.990735 -3.435922 2.175153 5 6 0 1.367983 -3.602761 0.049882 6 1 0 1.038522 -2.566691 0.013091 7 1 0 1.026734 -4.149514 -0.831190 8 1 0 1.035896 -4.101114 0.960733 9 6 0 3.449145 -5.001058 -0.060960 10 1 0 3.073065 -5.459470 -0.977271 11 1 0 4.539419 -4.954096 -0.073654 12 1 0 3.107671 -5.564460 0.808292 13 7 0 2.898995 -3.584365 0.040847 14 6 0 3.379636 -2.767201 -1.172136 15 1 0 4.474337 -2.798803 -1.144832 16 1 0 2.999216 -3.281582 -2.061504 17 8 0 2.831439 -1.471904 -0.954827 18 1 0 2.850655 -0.921129 -1.779731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091474 0.000000 3 H 1.088042 1.792017 0.000000 4 H 1.090148 1.793230 1.804228 0.000000 5 C 2.500576 3.438927 2.730133 2.679167 0.000000 6 H 2.725640 3.720159 2.502537 3.039935 1.087813 7 H 3.440002 4.254388 3.726061 3.661231 1.091640 8 H 2.679423 3.661655 3.042439 2.395556 1.090087 9 C 2.508825 2.678128 3.428659 2.767669 2.509732 10 H 3.450005 3.682398 4.243202 3.746905 2.722079 11 H 2.723070 2.433538 3.673666 3.124165 3.449547 12 H 2.723607 2.994134 3.725826 2.532322 2.729463 13 N 1.533185 2.142136 2.126054 2.141427 1.531149 14 C 2.494520 2.742664 2.632875 3.435516 2.497645 15 H 2.686594 2.475285 2.952100 3.691788 3.423905 16 H 3.425078 3.716557 3.632668 4.239476 2.687382 17 O 2.748654 3.192954 2.287624 3.698583 2.773391 18 H 3.721166 4.064329 3.215602 4.688807 3.568885 6 7 8 9 10 6 H 0.000000 7 H 1.793956 0.000000 8 H 1.803465 1.792600 0.000000 9 C 3.426766 2.680756 2.770835 0.000000 10 H 3.672649 2.434090 3.122667 1.091422 0.000000 11 H 4.238337 3.682413 3.751294 1.091359 1.795026 12 H 3.728316 3.003377 2.541037 1.090700 1.788982 13 N 2.120799 2.141309 2.141111 1.523170 2.140767 14 C 2.631688 2.750124 3.438251 2.495928 2.716665 15 H 3.633110 3.716014 4.237015 2.660023 3.011775 16 H 2.942675 2.481464 3.695967 2.676043 2.433970 17 O 2.313002 3.231385 3.715656 3.692626 3.994943 18 H 3.034124 3.827386 4.573379 4.467457 4.614102 11 12 13 14 15 11 H 0.000000 12 H 1.788931 0.000000 13 N 2.140155 2.133845 0.000000 14 C 2.708186 3.438127 1.539513 0.000000 15 H 2.407685 3.651209 2.122415 1.095498 0.000000 16 H 3.020112 3.668654 2.126406 1.095574 1.802594 17 O 3.977352 4.464741 2.336327 1.423214 2.120349 18 H 4.693341 5.322071 3.226401 2.014193 2.562245 16 17 18 16 H 0.000000 17 O 2.127867 0.000000 18 H 2.381849 0.992062 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5032238 2.6956658 2.6923042 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 78 basis functions, 126 primitive gaussians, 78 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 283.6753727212 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not 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 and R2 ints in memory in canonical form, NReq=10579466. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -287.806295155 A.U. after 10 cycles Convg = 0.8028D-08 -V/T = 2.0095 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023564 0.000051306 0.000121046 2 1 -0.000016351 0.000006552 -0.000021171 3 1 0.000045001 0.000010648 -0.000019639 4 1 -0.000012022 -0.000010150 -0.000018009 5 6 -0.000119428 0.000018868 0.000037454 6 1 -0.000001725 -0.000007002 -0.000031185 7 1 0.000021937 0.000021300 -0.000000429 8 1 0.000032690 -0.000001920 0.000004617 9 6 0.000034938 -0.000107114 0.000002329 10 1 -0.000001997 0.000016089 0.000005161 11 1 -0.000011348 0.000014012 -0.000002799 12 1 -0.000008610 0.000033301 -0.000004003 13 7 0.000057206 0.000219754 -0.000240058 14 6 -0.000033197 -0.000034073 -0.000079591 15 1 0.000045302 0.000004476 -0.000062878 16 1 0.000043149 0.000005971 -0.000065675 17 8 -0.000385367 -0.000205248 0.000987254 18 1 0.000286259 -0.000036770 -0.000612422 ------------------------------------------------------------------- Cartesian Forces: Max 0.000987254 RMS 0.000183029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000505066 RMS 0.000109522 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 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 DE= 3.13D-06 DEPred=-1.93D-05 R=-1.63D-01 Trust test=-1.63D-01 RLast= 1.01D-01 DXMaxT set to 4.79D-01 ITU= -1 1 1 0 0 0 0 0 1 1 1 1 1 1 0 0 1 0 -1 1 ITU= 0 Eigenvalues --- 0.00017 0.00245 0.00252 0.00364 0.00857 Eigenvalues --- 0.04553 0.04939 0.05445 0.05839 0.05916 Eigenvalues --- 0.05922 0.05985 0.06076 0.06113 0.06322 Eigenvalues --- 0.07279 0.10079 0.14506 0.14962 0.15630 Eigenvalues --- 0.15901 0.16000 0.16001 0.16002 0.16010 Eigenvalues --- 0.16022 0.16263 0.16392 0.16452 0.17395 Eigenvalues --- 0.22078 0.28429 0.31415 0.31926 0.33852 Eigenvalues --- 0.34799 0.34814 0.34815 0.34816 0.34819 Eigenvalues --- 0.34825 0.34889 0.34945 0.35964 0.37257 Eigenvalues --- 0.37853 0.58613 1.73994 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-1.52843554D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.44483 1.55890 -5.16098 5.68191 -1.52466 Iteration 1 RMS(Cart)= 0.00204798 RMS(Int)= 0.00002619 Iteration 2 RMS(Cart)= 0.00003788 RMS(Int)= 0.00000032 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06259 -0.00002 -0.00004 0.00000 -0.00004 2.06255 R2 2.05610 0.00006 0.00002 -0.00003 -0.00001 2.05610 R3 2.06008 0.00000 -0.00004 0.00002 -0.00002 2.06006 R4 2.89730 0.00010 0.00042 -0.00006 0.00036 2.89766 R5 2.05567 -0.00001 0.00001 -0.00002 -0.00001 2.05566 R6 2.06290 -0.00002 -0.00003 0.00001 -0.00002 2.06288 R7 2.05997 0.00000 -0.00005 0.00002 -0.00003 2.05994 R8 2.89345 0.00007 0.00024 -0.00011 0.00013 2.89358 R9 2.06249 -0.00001 -0.00003 0.00001 -0.00002 2.06247 R10 2.06237 -0.00001 -0.00004 0.00001 -0.00002 2.06234 R11 2.06112 -0.00002 -0.00006 0.00002 -0.00004 2.06108 R12 2.87837 0.00005 0.00024 -0.00017 0.00007 2.87845 R13 2.90926 -0.00028 -0.00011 -0.00021 -0.00032 2.90894 R14 2.07019 0.00004 0.00021 -0.00021 0.00001 2.07020 R15 2.07034 0.00004 0.00021 -0.00021 0.00000 2.07034 R16 2.68949 -0.00019 0.00009 0.00049 0.00057 2.69006 R17 1.87473 0.00049 0.00035 0.00021 0.00056 1.87529 A1 1.93056 0.00000 -0.00002 -0.00008 -0.00010 1.93046 A2 1.92973 0.00003 0.00031 -0.00014 0.00017 1.92989 A3 1.88890 -0.00002 -0.00025 0.00013 -0.00012 1.88878 A4 1.95219 0.00001 0.00022 -0.00009 0.00013 1.95232 A5 1.87069 0.00001 -0.00008 0.00012 0.00005 1.87074 A6 1.88925 -0.00003 -0.00022 0.00008 -0.00015 1.88911 A7 1.93377 -0.00001 0.00006 -0.00004 0.00002 1.93379 A8 1.95133 0.00002 0.00011 -0.00003 0.00007 1.95140 A9 1.86627 0.00002 -0.00008 0.00003 -0.00005 1.86622 A10 1.92857 0.00003 0.00020 -0.00008 0.00012 1.92869 A11 1.89002 -0.00002 -0.00019 0.00013 -0.00006 1.88996 A12 1.89129 -0.00004 -0.00012 0.00000 -0.00011 1.89118 A13 1.93108 0.00001 0.00003 0.00003 0.00006 1.93114 A14 1.92225 0.00002 0.00012 0.00001 0.00012 1.92237 A15 1.89897 -0.00001 -0.00010 0.00002 -0.00008 1.89889 A16 1.92225 0.00002 0.00014 -0.00001 0.00013 1.92238 A17 1.89820 -0.00001 -0.00010 -0.00003 -0.00013 1.89807 A18 1.89030 -0.00003 -0.00010 -0.00002 -0.00011 1.89018 A19 1.90900 -0.00002 -0.00028 0.00016 -0.00012 1.90888 A20 1.92581 0.00003 -0.00001 -0.00006 -0.00007 1.92573 A21 1.89457 -0.00002 -0.00027 0.00014 -0.00012 1.89445 A22 1.92877 0.00000 0.00015 -0.00013 0.00002 1.92879 A23 1.89991 0.00001 0.00008 -0.00001 0.00007 1.89998 A24 1.90526 0.00000 0.00033 -0.00010 0.00023 1.90549 A25 1.85150 0.00013 -0.00005 0.00034 0.00029 1.85179 A26 1.85666 0.00016 0.00019 0.00034 0.00052 1.85718 A27 1.81577 -0.00045 0.00022 -0.00004 0.00018 1.81595 A28 1.93229 -0.00007 -0.00069 0.00030 -0.00038 1.93190 A29 1.99035 0.00008 -0.00015 -0.00032 -0.00048 1.98987 A30 2.00150 0.00013 0.00054 -0.00051 0.00003 2.00153 A31 4.23058 0.00051 0.00878 -0.00061 0.00817 4.23875 A32 2.46316 -0.00029 0.02491 -0.00269 0.02222 2.48538 D1 3.07574 0.00001 0.00077 -0.00080 -0.00004 3.07570 D2 0.95046 0.00001 0.00078 -0.00071 0.00007 0.95053 D3 -1.13666 0.00000 0.00055 -0.00064 -0.00009 -1.13675 D4 -1.12481 0.00000 0.00057 -0.00076 -0.00019 -1.12500 D5 3.03310 0.00000 0.00058 -0.00066 -0.00009 3.03301 D6 0.94598 0.00000 0.00035 -0.00059 -0.00024 0.94573 D7 0.98370 0.00000 0.00066 -0.00075 -0.00008 0.98361 D8 -1.14158 0.00001 0.00067 -0.00065 0.00002 -1.14157 D9 3.05448 0.00000 0.00044 -0.00058 -0.00014 3.05434 D10 1.12447 0.00000 0.00019 0.00004 0.00023 1.12470 D11 -3.03522 0.00001 0.00008 -0.00001 0.00007 -3.03515 D12 -0.94300 0.00002 0.00062 -0.00021 0.00041 -0.94259 D13 -3.07411 -0.00001 0.00011 0.00008 0.00019 -3.07392 D14 -0.95062 0.00000 0.00000 0.00003 0.00003 -0.95058 D15 1.14161 0.00001 0.00055 -0.00018 0.00037 1.14198 D16 -0.98164 -0.00002 0.00017 0.00007 0.00023 -0.98141 D17 1.14185 0.00000 0.00006 0.00001 0.00008 1.14193 D18 -3.04911 0.00001 0.00060 -0.00019 0.00041 -3.04870 D19 -3.14111 0.00000 -0.00037 0.00024 -0.00013 -3.14124 D20 1.02853 0.00001 -0.00011 0.00016 0.00005 1.02858 D21 -1.06047 -0.00001 -0.00050 0.00031 -0.00019 -1.06066 D22 -1.03635 0.00000 -0.00045 0.00026 -0.00018 -1.03654 D23 3.13329 0.00001 -0.00018 0.00019 0.00000 3.13329 D24 1.04428 -0.00001 -0.00058 0.00034 -0.00024 1.04404 D25 1.05264 0.00000 -0.00040 0.00023 -0.00017 1.05247 D26 -1.06090 0.00001 -0.00013 0.00015 0.00002 -1.06089 D27 3.13328 -0.00001 -0.00053 0.00030 -0.00023 3.13305 D28 1.08252 -0.00001 0.00111 -0.00092 0.00019 1.08271 D29 3.14078 0.00005 0.00039 -0.00025 0.00014 3.14092 D30 -1.02237 0.00006 0.00120 -0.00069 0.00051 -1.02186 D31 -3.12414 -0.00004 0.00066 -0.00065 0.00001 -3.12413 D32 -1.06589 0.00002 -0.00006 0.00002 -0.00004 -1.06592 D33 1.05415 0.00003 0.00076 -0.00042 0.00033 1.05448 D34 -1.01740 -0.00003 0.00109 -0.00087 0.00022 -1.01718 D35 1.04086 0.00003 0.00036 -0.00020 0.00017 1.04103 D36 -3.12229 0.00003 0.00118 -0.00064 0.00054 -3.12176 Item Value Threshold Converged? Maximum Force 0.000505 0.000450 NO RMS Force 0.000110 0.000300 YES Maximum Displacement 0.015300 0.001800 NO RMS Displacement 0.002065 0.001200 NO Predicted change in Energy=-2.267955D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.407452 -2.906232 1.318837 2 1 0 4.497355 -2.963961 1.325651 3 1 0 3.079087 -1.869477 1.284985 4 1 0 2.990370 -3.436343 2.175236 5 6 0 1.368339 -3.601980 0.049445 6 1 0 1.039444 -2.565739 0.012551 7 1 0 1.027121 -4.148552 -0.831737 8 1 0 1.035891 -4.100164 0.960240 9 6 0 3.448959 -5.001308 -0.060932 10 1 0 3.072911 -5.459397 -0.977408 11 1 0 4.539239 -4.954718 -0.073321 12 1 0 3.106924 -5.564493 0.808213 13 7 0 2.899431 -3.584329 0.040814 14 6 0 3.380839 -2.767032 -1.171563 15 1 0 4.475531 -2.799056 -1.144193 16 1 0 3.000707 -3.280486 -2.061590 17 8 0 2.833629 -1.471050 -0.953864 18 1 0 2.842559 -0.923938 -1.781732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091452 0.000000 3 H 1.088040 1.791936 0.000000 4 H 1.090135 1.793305 1.804297 0.000000 5 C 2.500681 3.438969 2.730345 2.679069 0.000000 6 H 2.725763 3.720210 2.502801 3.039946 1.087809 7 H 3.440102 4.254421 3.726293 3.661076 1.091628 8 H 2.679248 3.661450 3.042380 2.395175 1.090072 9 C 2.508950 2.678158 3.428799 2.767646 2.509837 10 H 3.450117 3.682434 4.243345 3.746828 2.722129 11 H 2.723113 2.433514 3.673656 3.124175 3.449577 12 H 2.723492 2.993962 3.725752 2.532066 2.729444 13 N 1.533377 2.142201 2.126254 2.141478 1.531218 14 C 2.494429 2.742529 2.632734 3.435333 2.497630 15 H 2.686782 2.475440 2.952131 3.691944 3.424048 16 H 3.425317 3.716658 3.632720 4.239705 2.687835 17 O 2.748488 3.192641 2.287233 3.698407 2.773908 18 H 3.723186 4.068891 3.217878 4.689523 3.563487 6 7 8 9 10 6 H 0.000000 7 H 1.793954 0.000000 8 H 1.803493 1.792651 0.000000 9 C 3.426829 2.680789 2.770875 0.000000 10 H 3.672637 2.434089 3.122730 1.091414 0.000000 11 H 4.238297 3.682400 3.751261 1.091346 1.795046 12 H 3.728280 3.003315 2.540973 1.090678 1.789034 13 N 2.120820 2.141317 2.141077 1.523208 2.140735 14 C 2.631497 2.750286 3.438111 2.496023 2.716863 15 H 3.633069 3.716222 4.237056 2.660305 3.012071 16 H 2.942699 2.482161 3.696462 2.676713 2.434813 17 O 2.313310 3.232244 3.715898 3.693058 3.995587 18 H 3.027571 3.820529 4.568465 4.466970 4.611982 11 12 13 14 15 11 H 0.000000 12 H 1.788982 0.000000 13 N 2.140085 2.133777 0.000000 14 C 2.708135 3.438071 1.539346 0.000000 15 H 2.407842 3.651386 2.122496 1.095502 0.000000 16 H 3.020488 3.669297 2.126659 1.095575 1.802359 17 O 3.977487 4.464961 2.336592 1.423517 2.120299 18 H 4.695165 5.320944 3.225304 2.014707 2.566928 16 17 18 16 H 0.000000 17 O 2.128152 0.000000 18 H 2.378371 0.992359 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5030398 2.6953818 2.6921304 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 78 basis functions, 126 primitive gaussians, 78 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 283.6642957852 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 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 and R2 ints in memory in canonical form, NReq=10579466. SCF Done: E(UB3LYP) = -287.806293231 A.U. after 8 cycles Convg = 0.5407D-08 -V/T = 2.0096 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010125 0.000018102 0.000045310 2 1 -0.000003534 -0.000001546 -0.000011374 3 1 0.000028058 0.000011721 -0.000021224 4 1 -0.000006345 -0.000003479 -0.000006300 5 6 -0.000053401 0.000011194 0.000029216 6 1 0.000009217 -0.000004251 -0.000014897 7 1 0.000012267 0.000005233 -0.000001256 8 1 0.000012420 -0.000002852 0.000001559 9 6 0.000023236 -0.000048691 -0.000006147 10 1 -0.000000209 0.000002543 0.000004681 11 1 -0.000003442 -0.000001235 -0.000001644 12 1 -0.000001413 0.000011787 -0.000000288 13 7 0.000000976 0.000181911 -0.000131456 14 6 -0.000050649 0.000189036 -0.000184422 15 1 0.000020083 0.000014806 -0.000011428 16 1 0.000008846 -0.000002074 -0.000024993 17 8 -0.000292180 -0.000187219 0.000742660 18 1 0.000285947 -0.000194985 -0.000407998 ------------------------------------------------------------------- Cartesian Forces: Max 0.000742660 RMS 0.000142341 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000545370 RMS 0.000095906 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 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 DE= 1.92D-06 DEPred=-2.27D-06 R=-8.48D-01 Trust test=-8.48D-01 RLast= 2.38D-02 DXMaxT set to 2.39D-01 ITU= -1 -1 1 1 0 0 0 0 0 1 1 1 1 1 1 0 0 1 0 -1 ITU= 1 0 Eigenvalues --- 0.00000 0.00245 0.00252 0.00340 0.00854 Eigenvalues --- 0.04147 0.04945 0.05069 0.05604 0.05853 Eigenvalues --- 0.05921 0.05983 0.06078 0.06098 0.06235 Eigenvalues --- 0.07289 0.09347 0.14394 0.14809 0.15708 Eigenvalues --- 0.15994 0.16000 0.16002 0.16005 0.16029 Eigenvalues --- 0.16088 0.16384 0.16419 0.17386 0.18722 Eigenvalues --- 0.23392 0.29086 0.31405 0.32412 0.34277 Eigenvalues --- 0.34793 0.34814 0.34815 0.34817 0.34821 Eigenvalues --- 0.34861 0.34915 0.35142 0.36211 0.37250 Eigenvalues --- 0.39581 0.56655 3.28574 Eigenvalue 1 is 3.78D-06 Eigenvector: A32 A31 D36 D30 R16 1 0.93375 0.34781 0.02562 0.02397 0.02336 R17 A29 A26 D18 D12 1 0.02196 -0.02134 0.02053 0.01954 0.01896 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-1.91151865D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.04465 -0.52059 1.28480 -3.21029 2.40143 Iteration 1 RMS(Cart)= 0.00026539 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000091 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06255 0.00000 -0.00002 0.00001 0.00000 2.06254 R2 2.05610 0.00006 0.00002 0.00000 0.00001 2.05611 R3 2.06006 0.00000 -0.00003 0.00002 -0.00001 2.06005 R4 2.89766 0.00004 0.00023 -0.00011 0.00011 2.89778 R5 2.05566 -0.00001 0.00002 -0.00002 0.00000 2.05566 R6 2.06288 -0.00001 -0.00002 0.00001 -0.00001 2.06287 R7 2.05994 0.00000 -0.00003 0.00002 -0.00001 2.05993 R8 2.89358 0.00002 0.00020 -0.00009 0.00010 2.89369 R9 2.06247 0.00000 -0.00002 0.00001 -0.00001 2.06247 R10 2.06234 0.00000 -0.00002 0.00001 -0.00001 2.06234 R11 2.06108 -0.00001 -0.00004 0.00002 -0.00002 2.06106 R12 2.87845 0.00004 0.00018 -0.00001 0.00017 2.87861 R13 2.90894 -0.00019 -0.00026 -0.00015 -0.00040 2.90854 R14 2.07020 0.00002 0.00017 -0.00012 0.00005 2.07025 R15 2.07034 0.00002 0.00016 -0.00012 0.00005 2.07038 R16 2.69006 -0.00036 0.00001 -0.00012 -0.00011 2.68995 R17 1.87529 0.00023 0.00021 0.00035 0.00056 1.87585 A1 1.93046 0.00001 0.00003 0.00001 0.00004 1.93051 A2 1.92989 0.00001 0.00015 -0.00007 0.00008 1.92998 A3 1.88878 -0.00001 -0.00013 0.00008 -0.00005 1.88872 A4 1.95232 0.00001 0.00011 -0.00006 0.00005 1.95238 A5 1.87074 -0.00001 -0.00008 -0.00001 -0.00009 1.87065 A6 1.88911 -0.00001 -0.00011 0.00006 -0.00005 1.88906 A7 1.93379 0.00000 0.00002 0.00000 0.00002 1.93381 A8 1.95140 0.00002 0.00008 -0.00002 0.00006 1.95146 A9 1.86622 0.00000 -0.00004 0.00000 -0.00004 1.86618 A10 1.92869 0.00001 0.00012 -0.00007 0.00005 1.92875 A11 1.88996 -0.00002 -0.00012 0.00006 -0.00006 1.88990 A12 1.89118 -0.00002 -0.00007 0.00004 -0.00003 1.89115 A13 1.93114 0.00000 0.00003 -0.00002 0.00001 1.93115 A14 1.92237 0.00001 0.00007 -0.00003 0.00004 1.92241 A15 1.89889 0.00000 -0.00006 0.00003 -0.00003 1.89885 A16 1.92238 0.00000 0.00008 -0.00005 0.00004 1.92242 A17 1.89807 0.00000 -0.00006 0.00003 -0.00002 1.89805 A18 1.89018 -0.00001 -0.00007 0.00004 -0.00003 1.89015 A19 1.90888 -0.00002 -0.00017 0.00006 -0.00011 1.90877 A20 1.92573 0.00003 -0.00001 -0.00003 -0.00004 1.92569 A21 1.89445 -0.00002 -0.00002 0.00001 -0.00001 1.89444 A22 1.92879 0.00000 0.00003 -0.00006 -0.00003 1.92876 A23 1.89998 0.00002 0.00001 0.00008 0.00009 1.90007 A24 1.90549 -0.00001 0.00016 -0.00006 0.00010 1.90559 A25 1.85179 0.00006 0.00002 0.00012 0.00014 1.85193 A26 1.85718 0.00009 0.00003 0.00013 0.00016 1.85734 A27 1.81595 -0.00035 -0.00008 0.00011 0.00004 1.81599 A28 1.93190 -0.00001 -0.00046 0.00043 -0.00002 1.93188 A29 1.98987 0.00006 0.00020 -0.00043 -0.00023 1.98964 A30 2.00153 0.00013 0.00028 -0.00030 -0.00002 2.00150 A31 4.23875 0.00055 0.00093 0.00048 0.00141 4.24016 A32 2.48538 -0.00029 0.00321 0.00045 0.00366 2.48904 D1 3.07570 0.00000 0.00056 -0.00026 0.00030 3.07600 D2 0.95053 0.00000 0.00064 -0.00020 0.00043 0.95096 D3 -1.13675 0.00000 0.00046 -0.00012 0.00034 -1.13641 D4 -1.12500 0.00000 0.00048 -0.00021 0.00027 -1.12472 D5 3.03301 0.00000 0.00056 -0.00015 0.00041 3.03342 D6 0.94573 0.00001 0.00039 -0.00007 0.00032 0.94605 D7 0.98361 0.00000 0.00051 -0.00025 0.00026 0.98387 D8 -1.14157 0.00000 0.00059 -0.00020 0.00040 -1.14117 D9 3.05434 0.00000 0.00042 -0.00012 0.00030 3.05465 D10 1.12470 -0.00001 0.00007 -0.00003 0.00004 1.12474 D11 -3.03515 0.00001 -0.00004 -0.00006 -0.00010 -3.03525 D12 -0.94259 0.00002 0.00018 -0.00012 0.00006 -0.94253 D13 -3.07392 -0.00002 0.00000 0.00001 0.00001 -3.07391 D14 -0.95058 0.00001 -0.00010 -0.00003 -0.00013 -0.95071 D15 1.14198 0.00001 0.00012 -0.00009 0.00003 1.14201 D16 -0.98141 -0.00002 0.00004 -0.00002 0.00002 -0.98139 D17 1.14193 0.00000 -0.00007 -0.00005 -0.00012 1.14181 D18 -3.04870 0.00001 0.00015 -0.00011 0.00004 -3.04866 D19 -3.14124 0.00000 -0.00014 -0.00005 -0.00019 -3.14144 D20 1.02858 0.00001 0.00006 -0.00007 -0.00001 1.02858 D21 -1.06066 -0.00001 -0.00007 -0.00009 -0.00017 -1.06083 D22 -1.03654 0.00000 -0.00017 -0.00004 -0.00022 -1.03675 D23 3.13329 0.00001 0.00002 -0.00006 -0.00003 3.13326 D24 1.04404 -0.00001 -0.00011 -0.00008 -0.00019 1.04386 D25 1.05247 0.00000 -0.00015 -0.00005 -0.00020 1.05227 D26 -1.06089 0.00001 0.00005 -0.00007 -0.00002 -1.06090 D27 3.13305 -0.00001 -0.00008 -0.00009 -0.00017 3.13288 D28 1.08271 -0.00001 0.00065 -0.00044 0.00021 1.08292 D29 3.14092 0.00005 0.00015 0.00017 0.00033 3.14125 D30 -1.02186 0.00006 0.00045 -0.00006 0.00039 -1.02147 D31 -3.12413 -0.00004 0.00045 -0.00032 0.00013 -3.12400 D32 -1.06592 0.00002 -0.00005 0.00029 0.00024 -1.06568 D33 1.05448 0.00004 0.00025 0.00006 0.00031 1.05479 D34 -1.01718 -0.00003 0.00059 -0.00038 0.00021 -1.01698 D35 1.04103 0.00003 0.00009 0.00023 0.00032 1.04135 D36 -3.12176 0.00004 0.00039 0.00000 0.00039 -3.12137 Item Value Threshold Converged? Maximum Force 0.000545 0.000450 NO RMS Force 0.000096 0.000300 YES Maximum Displacement 0.001254 0.001800 YES RMS Displacement 0.000266 0.001200 YES Predicted change in Energy=-2.565647D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.407425 -2.906214 1.318856 2 1 0 4.497340 -2.963678 1.325540 3 1 0 3.078755 -1.869547 1.285077 4 1 0 2.990485 -3.436570 2.175166 5 6 0 1.368338 -3.601899 0.049392 6 1 0 1.039514 -2.565637 0.012507 7 1 0 1.027147 -4.148441 -0.831815 8 1 0 1.035938 -4.100099 0.960189 9 6 0 3.448959 -5.001396 -0.060910 10 1 0 3.072833 -5.459523 -0.977331 11 1 0 4.539238 -4.954846 -0.073367 12 1 0 3.106917 -5.564439 0.808311 13 7 0 2.899486 -3.584291 0.040717 14 6 0 3.380950 -2.767068 -1.171417 15 1 0 4.475669 -2.799206 -1.144200 16 1 0 3.000670 -3.280187 -2.061605 17 8 0 2.834229 -1.470979 -0.953498 18 1 0 2.841895 -0.924237 -1.781979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091450 0.000000 3 H 1.088045 1.791966 0.000000 4 H 1.090130 1.793350 1.804331 0.000000 5 C 2.500678 3.438973 2.730108 2.679106 0.000000 6 H 2.725719 3.720088 2.502495 3.040050 1.087807 7 H 3.440093 4.254420 3.726082 3.661064 1.091625 8 H 2.679170 3.661453 3.042042 2.395140 1.090066 9 C 2.509038 2.678366 3.428879 2.767475 2.509929 10 H 3.450191 3.682618 4.243401 3.746646 2.722174 11 H 2.723267 2.433814 3.673888 3.124051 3.449658 12 H 2.723439 2.994121 3.725631 2.531733 2.729502 13 N 1.533437 2.142211 2.126245 2.141488 1.531274 14 C 2.494298 2.742221 2.632723 3.435159 2.497584 15 H 2.686865 2.475305 2.952461 3.691909 3.424104 16 H 3.425321 3.716578 3.632669 4.239668 2.687809 17 O 2.748098 3.191880 2.286890 3.698175 2.774067 18 H 3.723336 4.068967 3.218159 4.689658 3.563027 6 7 8 9 10 6 H 0.000000 7 H 1.793962 0.000000 8 H 1.803521 1.792677 0.000000 9 C 3.426913 2.680859 2.770857 0.000000 10 H 3.672702 2.434121 3.122652 1.091411 0.000000 11 H 4.238367 3.682434 3.751258 1.091343 1.795046 12 H 3.728307 3.003416 2.540927 1.090668 1.789047 13 N 2.120836 2.141315 2.141097 1.523297 2.140786 14 C 2.631458 2.750257 3.437994 2.496012 2.716969 15 H 3.633137 3.716225 4.237042 2.660318 3.012155 16 H 2.942559 2.482145 3.696440 2.676995 2.435233 17 O 2.313535 3.232516 3.715955 3.693027 3.995745 18 H 3.027037 3.819897 4.568048 4.466971 4.611898 11 12 13 14 15 11 H 0.000000 12 H 1.788995 0.000000 13 N 2.140145 2.133826 0.000000 14 C 2.708084 3.437980 1.539134 0.000000 15 H 2.407802 3.651342 2.122438 1.095529 0.000000 16 H 3.020722 3.669539 2.126612 1.095600 1.802387 17 O 3.977313 4.464834 2.336410 1.423460 2.120113 18 H 4.695331 5.320837 3.225124 2.014792 2.567389 16 17 18 16 H 0.000000 17 O 2.128107 0.000000 18 H 2.377793 0.992656 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5030482 2.6954802 2.6922408 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 78 basis functions, 126 primitive gaussians, 78 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 283.6661850795 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 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 and R2 ints in memory in canonical form, NReq=10579466. SCF Done: E(UB3LYP) = -287.806293171 A.U. after 7 cycles Convg = 0.4373D-08 -V/T = 2.0096 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000901 0.000010128 0.000018599 2 1 -0.000003598 0.000000139 -0.000004231 3 1 0.000038485 0.000007998 -0.000012311 4 1 -0.000003294 -0.000001506 -0.000001896 5 6 -0.000019378 0.000008022 0.000013246 6 1 0.000007405 -0.000003236 -0.000011166 7 1 0.000005408 0.000002535 0.000000327 8 1 0.000006949 -0.000001523 0.000001193 9 6 0.000010742 -0.000008253 -0.000011903 10 1 -0.000000504 0.000001341 0.000002914 11 1 -0.000002529 0.000000195 0.000000038 12 1 -0.000002879 0.000008728 0.000002133 13 7 -0.000021346 0.000102566 -0.000042423 14 6 0.000007349 0.000197058 -0.000264213 15 1 0.000003748 -0.000006357 -0.000008244 16 1 0.000015535 -0.000005322 -0.000007147 17 8 -0.000322499 0.000013521 0.000516903 18 1 0.000279504 -0.000326035 -0.000191818 ------------------------------------------------------------------- Cartesian Forces: Max 0.000516903 RMS 0.000115311 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000532202 RMS 0.000083856 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 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 DE= 5.93D-08 DEPred=-2.57D-07 R=-2.31D-01 Trust test=-2.31D-01 RLast= 4.27D-03 DXMaxT set to 1.20D-01 ITU= -1 -1 -1 1 1 0 0 0 0 0 1 1 1 1 1 1 0 0 1 0 ITU= -1 1 0 Eigenvalues --- 0.00000 0.00245 0.00252 0.00373 0.00851 Eigenvalues --- 0.04310 0.04965 0.05519 0.05686 0.05846 Eigenvalues --- 0.05921 0.05945 0.05996 0.06079 0.06285 Eigenvalues --- 0.07340 0.07783 0.13899 0.14416 0.14987 Eigenvalues --- 0.15835 0.15966 0.16000 0.16004 0.16005 Eigenvalues --- 0.16042 0.16059 0.16550 0.16955 0.17427 Eigenvalues --- 0.21710 0.27582 0.30940 0.31514 0.33640 Eigenvalues --- 0.34751 0.34800 0.34815 0.34817 0.34817 Eigenvalues --- 0.34822 0.34898 0.34951 0.35587 0.37216 Eigenvalues --- 0.38952 0.48124 0.52653 Eigenvalue 1 is 2.43D-06 Eigenvector: A32 A31 D36 D30 D33 1 0.92049 0.37505 0.03637 0.03367 0.02915 R16 D12 D18 D15 A29 1 0.02773 0.02616 0.02593 0.02557 -0.02437 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-1.80469005D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.44913 0.17019 -1.83690 0.92028 -0.70271 Iteration 1 RMS(Cart)= 0.00235647 RMS(Int)= 0.00006542 Iteration 2 RMS(Cart)= 0.00005318 RMS(Int)= 0.00000050 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06254 0.00000 0.00000 -0.00001 -0.00001 2.06254 R2 2.05611 0.00005 -0.00002 -0.00002 -0.00004 2.05607 R3 2.06005 0.00000 0.00001 -0.00003 -0.00001 2.06003 R4 2.89778 0.00003 -0.00014 0.00022 0.00008 2.89786 R5 2.05566 -0.00001 -0.00004 0.00002 -0.00002 2.05564 R6 2.06287 0.00000 -0.00001 -0.00001 -0.00002 2.06285 R7 2.05993 0.00000 0.00002 -0.00003 -0.00001 2.05992 R8 2.89369 0.00000 0.00009 0.00021 0.00030 2.89399 R9 2.06247 0.00000 -0.00001 0.00000 -0.00002 2.06245 R10 2.06234 0.00000 0.00000 0.00000 -0.00001 2.06233 R11 2.06106 0.00000 0.00001 -0.00003 -0.00002 2.06105 R12 2.87861 0.00000 -0.00001 0.00013 0.00012 2.87873 R13 2.90854 -0.00010 -0.00072 -0.00007 -0.00079 2.90775 R14 2.07025 0.00000 -0.00013 0.00021 0.00008 2.07033 R15 2.07038 0.00000 -0.00014 0.00021 0.00006 2.07045 R16 2.68995 -0.00028 0.00070 -0.00010 0.00060 2.69055 R17 1.87585 -0.00002 0.00038 -0.00006 0.00033 1.87617 A1 1.93051 0.00000 0.00006 0.00003 0.00009 1.93060 A2 1.92998 0.00000 -0.00009 0.00012 0.00003 1.93000 A3 1.88872 0.00000 0.00007 -0.00011 -0.00005 1.88868 A4 1.95238 0.00000 -0.00005 0.00011 0.00007 1.95244 A5 1.87065 0.00000 -0.00001 -0.00007 -0.00008 1.87057 A6 1.88906 -0.00001 0.00002 -0.00009 -0.00007 1.88898 A7 1.93381 0.00000 -0.00015 0.00004 -0.00011 1.93370 A8 1.95146 0.00001 0.00012 0.00007 0.00019 1.95165 A9 1.86618 0.00000 0.00020 -0.00010 0.00010 1.86628 A10 1.92875 0.00001 0.00000 0.00010 0.00010 1.92884 A11 1.88990 -0.00001 -0.00004 -0.00009 -0.00013 1.88976 A12 1.89115 -0.00001 -0.00013 -0.00003 -0.00015 1.89100 A13 1.93115 0.00000 0.00000 0.00004 0.00004 1.93119 A14 1.92241 0.00001 -0.00003 0.00008 0.00005 1.92245 A15 1.89885 0.00000 0.00002 -0.00006 -0.00004 1.89881 A16 1.92242 0.00000 -0.00003 0.00008 0.00005 1.92247 A17 1.89805 0.00000 0.00005 -0.00006 -0.00001 1.89804 A18 1.89015 -0.00001 0.00000 -0.00009 -0.00009 1.89007 A19 1.90877 -0.00002 0.00005 -0.00011 -0.00006 1.90872 A20 1.92569 0.00003 -0.00001 -0.00007 -0.00008 1.92561 A21 1.89444 -0.00001 0.00023 0.00010 0.00033 1.89476 A22 1.92876 0.00000 -0.00021 0.00001 -0.00019 1.92856 A23 1.90007 0.00002 -0.00005 0.00003 -0.00002 1.90005 A24 1.90559 -0.00001 -0.00001 0.00005 0.00003 1.90562 A25 1.85193 0.00004 0.00062 -0.00007 0.00056 1.85248 A26 1.85734 0.00006 0.00039 -0.00016 0.00022 1.85756 A27 1.81599 -0.00032 -0.00083 0.00017 -0.00066 1.81533 A28 1.93188 0.00000 0.00025 -0.00042 -0.00017 1.93171 A29 1.98964 0.00007 0.00009 0.00031 0.00040 1.99004 A30 2.00150 0.00012 -0.00048 0.00016 -0.00031 2.00119 A31 4.24016 0.00053 -0.00995 0.00073 -0.00921 4.23095 A32 2.48904 -0.00028 -0.02883 0.00070 -0.02813 2.46091 D1 3.07600 0.00000 -0.00010 0.00003 -0.00007 3.07593 D2 0.95096 0.00000 0.00012 0.00014 0.00026 0.95122 D3 -1.13641 0.00000 0.00000 0.00006 0.00006 -1.13634 D4 -1.12472 0.00000 0.00001 -0.00004 -0.00003 -1.12475 D5 3.03342 0.00000 0.00023 0.00007 0.00030 3.03372 D6 0.94605 0.00001 0.00011 -0.00001 0.00010 0.94615 D7 0.98387 0.00000 -0.00004 0.00001 -0.00003 0.98384 D8 -1.14117 0.00000 0.00018 0.00011 0.00029 -1.14088 D9 3.05465 0.00000 0.00006 0.00004 0.00010 3.05474 D10 1.12474 -0.00001 0.00037 0.00006 0.00042 1.12516 D11 -3.03525 0.00001 0.00026 -0.00010 0.00016 -3.03509 D12 -0.94253 0.00001 0.00009 -0.00002 0.00007 -0.94245 D13 -3.07391 -0.00001 0.00028 0.00000 0.00027 -3.07364 D14 -0.95071 0.00001 0.00017 -0.00016 0.00001 -0.95070 D15 1.14201 0.00001 0.00000 -0.00008 -0.00008 1.14193 D16 -0.98139 -0.00001 0.00018 0.00005 0.00022 -0.98117 D17 1.14181 0.00001 0.00007 -0.00011 -0.00004 1.14177 D18 -3.04866 0.00000 -0.00010 -0.00002 -0.00013 -3.04878 D19 -3.14144 0.00000 0.00001 0.00015 0.00016 -3.14128 D20 1.02858 0.00001 0.00008 0.00033 0.00041 1.02898 D21 -1.06083 -0.00001 0.00028 0.00025 0.00053 -1.06030 D22 -1.03675 0.00000 0.00005 0.00012 0.00017 -1.03658 D23 3.13326 0.00001 0.00012 0.00030 0.00042 3.13368 D24 1.04386 -0.00001 0.00032 0.00023 0.00055 1.04440 D25 1.05227 0.00000 0.00003 0.00014 0.00017 1.05245 D26 -1.06090 0.00001 0.00011 0.00032 0.00043 -1.06048 D27 3.13288 -0.00001 0.00030 0.00025 0.00055 3.13343 D28 1.08292 0.00000 -0.00047 0.00025 -0.00022 1.08270 D29 3.14125 0.00004 0.00031 -0.00035 -0.00004 3.14121 D30 -1.02147 0.00005 -0.00047 -0.00015 -0.00062 -1.02208 D31 -3.12400 -0.00002 -0.00031 0.00020 -0.00011 -3.12411 D32 -1.06568 0.00002 0.00047 -0.00040 0.00007 -1.06561 D33 1.05479 0.00003 -0.00030 -0.00021 -0.00051 1.05428 D34 -1.01698 -0.00002 -0.00059 0.00026 -0.00034 -1.01732 D35 1.04135 0.00002 0.00019 -0.00034 -0.00016 1.04119 D36 -3.12137 0.00003 -0.00059 -0.00015 -0.00074 -3.12210 Item Value Threshold Converged? Maximum Force 0.000532 0.000450 NO RMS Force 0.000084 0.000300 YES Maximum Displacement 0.017331 0.001800 NO RMS Displacement 0.002371 0.001200 NO Predicted change in Energy=-2.663393D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.407205 -2.905752 1.318401 2 1 0 4.497148 -2.962670 1.324687 3 1 0 3.077915 -1.869305 1.284530 4 1 0 2.990821 -3.436273 2.174871 5 6 0 1.367889 -3.602755 0.049798 6 1 0 1.038371 -2.566738 0.012488 7 1 0 1.026784 -4.149849 -0.831088 8 1 0 1.036297 -4.100849 0.960942 9 6 0 3.449149 -5.001299 -0.060835 10 1 0 3.073120 -5.459729 -0.977134 11 1 0 4.539409 -4.954373 -0.073334 12 1 0 3.107276 -5.564176 0.808548 13 7 0 2.899182 -3.584296 0.040489 14 6 0 3.379534 -2.767589 -1.171905 15 1 0 4.474348 -2.798654 -1.145576 16 1 0 2.999198 -3.281146 -2.061857 17 8 0 2.831077 -1.471904 -0.953870 18 1 0 2.851066 -0.920898 -1.779523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091447 0.000000 3 H 1.088027 1.792005 0.000000 4 H 1.090123 1.793358 1.804351 0.000000 5 C 2.500795 3.439087 2.730128 2.679097 0.000000 6 H 2.726117 3.720453 2.502847 3.040403 1.087798 7 H 3.440128 4.254432 3.726105 3.660932 1.091616 8 H 2.679036 3.661319 3.041826 2.394880 1.090062 9 C 2.509057 2.678429 3.428879 2.767264 2.509943 10 H 3.450201 3.682600 4.243382 3.746502 2.722270 11 H 2.723171 2.433748 3.673881 3.123648 3.449721 12 H 2.723440 2.994325 3.725519 2.531476 2.729166 13 N 1.533482 2.142214 2.126212 2.141470 1.531432 14 C 2.494289 2.742279 2.632862 3.434988 2.497354 15 H 2.687275 2.475807 2.952817 3.692259 3.424264 16 H 3.425425 3.716714 3.632877 4.239575 2.687692 17 O 2.747920 3.192178 2.286765 3.697741 2.772868 18 H 3.721031 4.063809 3.215487 4.688697 3.569116 6 7 8 9 10 6 H 0.000000 7 H 1.793877 0.000000 8 H 1.803625 1.792725 0.000000 9 C 3.426998 2.680693 2.770685 0.000000 10 H 3.672730 2.434051 3.122714 1.091403 0.000000 11 H 4.238565 3.682388 3.751003 1.091340 1.795061 12 H 3.728098 3.002861 2.540375 1.090658 1.789061 13 N 2.121044 2.141348 2.141121 1.523361 2.140808 14 C 2.631383 2.749952 3.437642 2.495754 2.716513 15 H 3.633296 3.716225 4.237136 2.660703 3.012164 16 H 2.942470 2.481906 3.696243 2.676840 2.434812 17 O 2.312209 3.231399 3.714714 3.692717 3.995231 18 H 3.034133 3.828010 4.573360 4.467803 4.614555 11 12 13 14 15 11 H 0.000000 12 H 1.789017 0.000000 13 N 2.140189 2.133809 0.000000 14 C 2.708171 3.437619 1.538717 0.000000 15 H 2.408538 3.651794 2.122530 1.095571 0.000000 16 H 3.020953 3.669214 2.126444 1.095633 1.802342 17 O 3.977604 4.464202 2.335721 1.423778 2.120697 18 H 4.693666 5.322010 3.226213 2.014632 2.561816 16 17 18 16 H 0.000000 17 O 2.128206 0.000000 18 H 2.381686 0.992829 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5031140 2.6959150 2.6926424 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 78 basis functions, 126 primitive gaussians, 78 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 283.6726041246 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 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 and R2 ints in memory in canonical form, NReq=10579466. SCF Done: E(UB3LYP) = -287.806296632 A.U. after 8 cycles Convg = 0.4917D-08 -V/T = 2.0096 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004211 0.000003693 -0.000001440 2 1 -0.000001045 0.000002195 -0.000000452 3 1 0.000041776 0.000008496 -0.000009111 4 1 -0.000000651 -0.000000605 0.000000468 5 6 -0.000001016 0.000005961 0.000003785 6 1 0.000009157 -0.000003290 -0.000007117 7 1 0.000000944 0.000000641 -0.000000191 8 1 0.000002306 -0.000001541 0.000000056 9 6 0.000006337 0.000009733 -0.000010913 10 1 -0.000001173 -0.000001590 0.000001583 11 1 -0.000001537 -0.000001154 0.000000561 12 1 -0.000002680 0.000002975 0.000002989 13 7 -0.000033793 0.000059415 0.000007707 14 6 0.000001498 0.000304317 -0.000274976 15 1 -0.000003001 -0.000013937 0.000010845 16 1 0.000001249 -0.000010747 0.000007174 17 8 -0.000282320 -0.000016641 0.000342519 18 1 0.000268160 -0.000347921 -0.000073486 ------------------------------------------------------------------- Cartesian Forces: Max 0.000347921 RMS 0.000102879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000435012 RMS 0.000078581 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 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 DE= -3.46D-06 DEPred=-2.66D-06 R= 1.30D+00 SS= 1.41D+00 RLast= 2.97D-02 DXNew= 2.0138D-01 8.9105D-02 Trust test= 1.30D+00 RLast= 2.97D-02 DXMaxT set to 1.20D-01 ITU= 1 -1 -1 -1 1 1 0 0 0 0 0 1 1 1 1 1 1 0 0 1 ITU= 0 -1 1 0 Eigenvalues --- -0.01746 0.00000 0.00233 0.00248 0.00346 Eigenvalues --- 0.00913 0.04283 0.04947 0.05181 0.05648 Eigenvalues --- 0.05854 0.05922 0.05999 0.06053 0.06110 Eigenvalues --- 0.06281 0.06967 0.08468 0.13997 0.14702 Eigenvalues --- 0.14977 0.15706 0.15961 0.16000 0.16006 Eigenvalues --- 0.16014 0.16024 0.16057 0.16554 0.16797 Eigenvalues --- 0.18346 0.24423 0.29203 0.31486 0.31613 Eigenvalues --- 0.33212 0.34764 0.34781 0.34813 0.34813 Eigenvalues --- 0.34817 0.34822 0.34865 0.34932 0.35166 Eigenvalues --- 0.37066 0.37397 0.49388 Eigenvalue 2 is 1.81D-08 Eigenvector: A32 A31 R13 R17 D2 1 0.87999 0.32412 0.12511 -0.12008 -0.10140 D5 D8 D3 D6 D9 1 -0.09701 -0.09472 -0.07287 -0.06848 -0.06618 Use linear search instead of GDIIS. RFO step: Lambda=-1.74559308D-02 EMin=-1.74558205D-02 Mixed 1 eigenvectors in step. Raw Step.Grad= 1.32D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 2.99D-01 in eigenvector direction(s). Step.Grad= -5.53D-05. Skip linear search -- no minimum in search direction. Maximum step size ( 0.120) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.02575371 RMS(Int)= 0.00109481 Iteration 2 RMS(Cart)= 0.00100461 RMS(Int)= 0.00056286 Iteration 3 RMS(Cart)= 0.00000199 RMS(Int)= 0.00056286 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00056286 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06254 0.00000 0.00000 0.00184 0.00184 2.06437 R2 2.05607 0.00005 0.00000 0.00166 0.00166 2.05773 R3 2.06003 0.00000 0.00000 0.00324 0.00324 2.06327 R4 2.89786 0.00002 0.00000 -0.03502 -0.03502 2.86284 R5 2.05564 -0.00001 0.00000 0.00435 0.00435 2.05999 R6 2.06285 0.00000 0.00000 0.00170 0.00170 2.06455 R7 2.05992 0.00000 0.00000 0.00355 0.00355 2.06347 R8 2.89399 -0.00001 0.00000 -0.03881 -0.03881 2.85518 R9 2.06245 0.00000 0.00000 0.00309 0.00309 2.06554 R10 2.06233 0.00000 0.00000 0.00261 0.00261 2.06494 R11 2.06105 0.00000 0.00000 0.00604 0.00604 2.06708 R12 2.87873 -0.00001 0.00000 -0.04415 -0.04415 2.83458 R13 2.90775 -0.00005 0.00000 0.13592 0.13592 3.04367 R14 2.07033 0.00000 0.00000 -0.00684 -0.00684 2.06349 R15 2.07045 0.00000 0.00000 -0.00478 -0.00478 2.06567 R16 2.69055 -0.00035 0.00000 -0.01519 -0.01519 2.67536 R17 1.87617 -0.00013 0.00000 -0.16407 -0.16407 1.71211 A1 1.93060 0.00000 0.00000 -0.01157 -0.01184 1.91876 A2 1.93000 0.00000 0.00000 -0.02307 -0.02318 1.90682 A3 1.88868 0.00000 0.00000 0.01555 0.01536 1.90404 A4 1.95244 0.00000 0.00000 -0.01980 -0.02006 1.93239 A5 1.87057 0.00001 0.00000 0.02303 0.02277 1.89334 A6 1.88898 0.00000 0.00000 0.01943 0.01925 1.90823 A7 1.93370 0.00000 0.00000 0.00045 0.00026 1.93396 A8 1.95165 0.00001 0.00000 -0.02319 -0.02322 1.92843 A9 1.86628 -0.00001 0.00000 0.00767 0.00756 1.87384 A10 1.92884 0.00000 0.00000 -0.01911 -0.01929 1.90955 A11 1.88976 0.00000 0.00000 0.01890 0.01872 1.90848 A12 1.89100 0.00000 0.00000 0.01821 0.01811 1.90911 A13 1.93119 0.00000 0.00000 -0.00293 -0.00297 1.92822 A14 1.92245 0.00000 0.00000 -0.00938 -0.00942 1.91304 A15 1.89881 0.00000 0.00000 0.00919 0.00915 1.90797 A16 1.92247 0.00000 0.00000 -0.00959 -0.00961 1.91286 A17 1.89804 0.00000 0.00000 0.00521 0.00518 1.90321 A18 1.89007 0.00000 0.00000 0.00820 0.00817 1.89824 A19 1.90872 -0.00002 0.00000 0.01902 0.01877 1.92749 A20 1.92561 0.00003 0.00000 0.01108 0.01067 1.93628 A21 1.89476 -0.00001 0.00000 -0.00532 -0.00517 1.88960 A22 1.92856 0.00000 0.00000 0.01438 0.01388 1.94244 A23 1.90005 0.00002 0.00000 -0.01540 -0.01528 1.88477 A24 1.90562 -0.00001 0.00000 -0.02458 -0.02448 1.88114 A25 1.85248 0.00001 0.00000 -0.06495 -0.06627 1.78622 A26 1.85756 0.00004 0.00000 -0.05773 -0.05908 1.79848 A27 1.81533 -0.00029 0.00000 0.00998 0.00983 1.82516 A28 1.93171 0.00002 0.00000 0.01366 0.00983 1.94154 A29 1.99004 0.00007 0.00000 0.05153 0.05143 2.04147 A30 2.00119 0.00012 0.00000 0.02854 0.02827 2.02946 A31 4.23095 0.00044 0.00000 -0.05001 -0.05001 4.18094 A32 2.46091 -0.00028 0.00000 -0.06908 -0.06908 2.39183 D1 3.07593 0.00000 0.00000 -0.00135 -0.00137 3.07457 D2 0.95122 0.00000 0.00000 -0.03879 -0.03888 0.91235 D3 -1.13634 0.00000 0.00000 -0.01209 -0.01212 -1.14846 D4 -1.12475 0.00001 0.00000 0.00605 0.00607 -1.11868 D5 3.03372 0.00000 0.00000 -0.03140 -0.03143 3.00229 D6 0.94615 0.00001 0.00000 -0.00469 -0.00468 0.94148 D7 0.98384 0.00000 0.00000 0.00636 0.00643 0.99026 D8 -1.14088 0.00000 0.00000 -0.03108 -0.03108 -1.17195 D9 3.05474 0.00000 0.00000 -0.00438 -0.00432 3.05042 D10 1.12516 -0.00001 0.00000 -0.01960 -0.01974 1.10542 D11 -3.03509 0.00001 0.00000 0.01593 0.01599 -3.01910 D12 -0.94245 0.00001 0.00000 -0.01518 -0.01524 -0.95769 D13 -3.07364 -0.00001 0.00000 -0.00472 -0.00481 -3.07845 D14 -0.95070 0.00001 0.00000 0.03081 0.03092 -0.91978 D15 1.14193 0.00000 0.00000 -0.00030 -0.00030 1.14163 D16 -0.98117 -0.00001 0.00000 -0.00640 -0.00645 -0.98762 D17 1.14177 0.00001 0.00000 0.02913 0.02928 1.17105 D18 -3.04878 0.00000 0.00000 -0.00198 -0.00195 -3.05073 D19 -3.14128 0.00000 0.00000 0.01844 0.01848 -3.12280 D20 1.02898 0.00000 0.00000 -0.02218 -0.02225 1.00673 D21 -1.06030 -0.00001 0.00000 0.00341 0.00343 -1.05686 D22 -1.03658 0.00000 0.00000 0.02347 0.02352 -1.01306 D23 3.13368 0.00000 0.00000 -0.01715 -0.01721 3.11647 D24 1.04440 -0.00001 0.00000 0.00844 0.00847 1.05288 D25 1.05245 0.00000 0.00000 0.01967 0.01971 1.07215 D26 -1.06048 0.00000 0.00000 -0.02095 -0.02102 -1.08150 D27 3.13343 -0.00001 0.00000 0.00465 0.00466 3.13809 D28 1.08270 0.00000 0.00000 0.00451 0.00339 1.08609 D29 3.14121 0.00004 0.00000 -0.03939 -0.03827 3.10294 D30 -1.02208 0.00005 0.00000 -0.02904 -0.02896 -1.05105 D31 -3.12411 -0.00002 0.00000 0.01548 0.01424 -3.10987 D32 -1.06561 0.00002 0.00000 -0.02841 -0.02742 -1.09302 D33 1.05428 0.00003 0.00000 -0.01806 -0.01811 1.03618 D34 -1.01732 -0.00002 0.00000 0.00881 0.00774 -1.00958 D35 1.04119 0.00002 0.00000 -0.03508 -0.03392 1.00727 D36 -3.12210 0.00003 0.00000 -0.02474 -0.02461 3.13647 Item Value Threshold Converged? Maximum Force 0.000435 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.123952 0.001800 NO RMS Displacement 0.025807 0.001200 NO Predicted change in Energy=-7.919940D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.402073 -2.918121 1.319913 2 1 0 4.492528 -2.981043 1.337975 3 1 0 3.090578 -1.874847 1.303630 4 1 0 2.997450 -3.428395 2.196273 5 6 0 1.376698 -3.606057 0.054626 6 1 0 1.042286 -2.568928 0.025408 7 1 0 1.025490 -4.151971 -0.824132 8 1 0 1.012623 -4.099767 0.957970 9 6 0 3.445518 -4.978717 -0.066257 10 1 0 3.073225 -5.432742 -0.988205 11 1 0 4.536770 -4.923931 -0.080651 12 1 0 3.119227 -5.571965 0.792875 13 7 0 2.887501 -3.592556 0.064754 14 6 0 3.385864 -2.739456 -1.207262 15 1 0 4.472247 -2.817340 -1.129413 16 1 0 3.007175 -3.316385 -2.054979 17 8 0 2.819120 -1.455770 -1.019463 18 1 0 2.859418 -0.940266 -1.763429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092418 0.000000 3 H 1.088905 1.786145 0.000000 4 H 1.091836 1.781027 1.794156 0.000000 5 C 2.485227 3.427247 2.737605 2.691663 0.000000 6 H 2.714088 3.714409 2.512190 3.045325 1.090102 7 H 3.430373 4.250427 3.738616 3.678999 1.092513 8 H 2.690122 3.675008 3.063926 2.433859 1.091939 9 C 2.483830 2.656840 3.411243 2.779083 2.485724 10 H 3.429121 3.665565 4.232189 3.763515 2.702310 11 H 2.696738 2.406090 3.647550 3.128980 3.426536 12 H 2.720416 2.982611 3.732342 2.565004 2.728776 13 N 1.514949 2.138025 2.127575 2.140656 1.510897 14 C 2.533535 2.785911 2.671950 3.494216 2.525887 15 H 2.674814 2.472896 2.952457 3.688983 3.406824 16 H 3.421178 3.718986 3.655850 4.252738 2.681940 17 O 2.819749 3.268679 2.376147 3.776772 2.803210 18 H 3.703158 4.055924 3.214611 4.678576 3.551087 6 7 8 9 10 6 H 0.000000 7 H 1.796671 0.000000 8 H 1.792769 1.782913 0.000000 9 C 3.404557 2.667286 2.782188 0.000000 10 H 3.654252 2.420849 3.132172 1.093037 0.000000 11 H 4.215295 3.671209 3.765314 1.092722 1.795692 12 H 3.731076 3.002471 2.575346 1.093854 1.787106 13 N 2.110493 2.137790 2.137818 1.499997 2.128263 14 C 2.653472 2.777292 3.488688 2.513910 2.720206 15 H 3.627665 3.708715 4.239196 2.618401 2.969432 16 H 2.957616 2.477956 3.697268 2.628785 2.370936 17 O 2.342652 3.244189 3.763561 3.702990 3.985204 18 H 3.025631 3.815837 4.560603 4.419614 4.563883 11 12 13 14 15 11 H 0.000000 12 H 1.786736 0.000000 13 N 2.124569 2.121773 0.000000 14 C 2.713995 3.477751 1.610642 0.000000 15 H 2.354101 3.621300 2.130355 1.091950 0.000000 16 H 2.970158 3.634621 2.140995 1.093104 1.803372 17 O 3.982440 4.507516 2.397093 1.415739 2.144479 18 H 4.638409 5.296681 3.221440 1.955390 2.554721 16 17 18 16 H 0.000000 17 O 2.137650 0.000000 18 H 2.398494 0.906009 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5049264 2.6647921 2.6508017 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 78 basis functions, 126 primitive gaussians, 78 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 283.2915781281 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not 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 and R2 ints in memory in canonical form, NReq=10579466. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -287.796011629 A.U. after 12 cycles Convg = 0.4851D-08 -V/T = 2.0091 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003240404 0.004321498 0.008035390 2 1 -0.000241745 -0.000241557 -0.001705096 3 1 -0.000931785 -0.000157854 -0.002027760 4 1 -0.001292292 -0.001026653 -0.001496575 5 6 -0.010289186 0.001617420 0.002462602 6 1 0.000492989 -0.000869709 -0.001271840 7 1 0.001463895 0.000964283 -0.000504354 8 1 0.001957658 -0.000234042 0.000332136 9 6 0.003478553 -0.010652486 0.000619789 10 1 0.000358954 0.000474264 0.000758018 11 1 -0.000667383 -0.000376755 -0.000209924 12 1 0.000403343 0.000870617 -0.001063928 13 7 0.005374778 0.018116804 -0.019454102 14 6 -0.009667382 -0.014746167 0.021038527 15 1 0.002323573 0.005666149 -0.002410778 16 1 -0.000180287 0.003112795 -0.003628920 17 8 0.000542967 -0.063834813 0.082060049 18 1 0.003632946 0.056996206 -0.081533234 ------------------------------------------------------------------- Cartesian Forces: Max 0.082060049 RMS 0.020473363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.099543377 RMS 0.011269394 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 -- RFO/linear search Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 22 23 24 25 20 ITU= 0 1 -1 -1 -1 1 1 0 0 0 0 0 1 1 1 1 1 1 0 0 ITU= 1 0 -1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00437872 RMS(Int)= 0.00001119 Iteration 2 RMS(Cart)= 0.00000913 RMS(Int)= 0.00000215 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000215 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06437 -0.00026 0.00000 -0.00013 -0.00013 2.06424 R2 2.05773 -0.00002 0.00000 -0.00001 -0.00001 2.05772 R3 2.06327 -0.00024 0.00000 -0.00012 -0.00012 2.06315 R4 2.86284 0.00388 0.00000 0.00195 0.00195 2.86479 R5 2.05999 -0.00094 0.00000 -0.00047 -0.00047 2.05952 R6 2.06455 -0.00055 0.00000 -0.00027 -0.00027 2.06428 R7 2.06347 -0.00027 0.00000 -0.00014 -0.00014 2.06333 R8 2.85518 0.00635 0.00000 0.00319 0.00319 2.85837 R9 2.06554 -0.00096 0.00000 -0.00048 -0.00048 2.06506 R10 2.06494 -0.00068 0.00000 -0.00034 -0.00034 2.06460 R11 2.06708 -0.00143 0.00000 -0.00072 -0.00072 2.06637 R12 2.83458 0.01027 0.00000 0.00516 0.00516 2.83974 R13 3.04367 -0.02014 0.00000 -0.01012 -0.01012 3.03356 R14 2.06349 0.00174 0.00000 0.00087 0.00087 2.06436 R15 2.06567 0.00123 0.00000 0.00062 0.00062 2.06629 R16 2.67536 -0.00761 0.00000 -0.00382 -0.00382 2.67154 R17 1.71211 0.09954 0.00000 0.05000 0.05000 1.76211 A1 1.91876 0.00166 0.00000 0.00083 0.00083 1.91959 A2 1.90682 0.00224 0.00000 0.00112 0.00112 1.90794 A3 1.90404 -0.00141 0.00000 -0.00071 -0.00071 1.90333 A4 1.93239 0.00224 0.00000 0.00113 0.00113 1.93351 A5 1.89334 -0.00254 0.00000 -0.00128 -0.00128 1.89206 A6 1.90823 -0.00230 0.00000 -0.00115 -0.00115 1.90708 A7 1.93396 0.00011 0.00000 0.00006 0.00006 1.93401 A8 1.92843 0.00149 0.00000 0.00075 0.00075 1.92918 A9 1.87384 0.00036 0.00000 0.00018 0.00018 1.87402 A10 1.90955 0.00204 0.00000 0.00102 0.00102 1.91057 A11 1.90848 -0.00175 0.00000 -0.00088 -0.00088 1.90760 A12 1.90911 -0.00237 0.00000 -0.00119 -0.00119 1.90792 A13 1.92822 -0.00023 0.00000 -0.00012 -0.00012 1.92810 A14 1.91304 0.00012 0.00000 0.00006 0.00006 1.91310 A15 1.90797 -0.00017 0.00000 -0.00009 -0.00009 1.90788 A16 1.91286 -0.00009 0.00000 -0.00004 -0.00004 1.91282 A17 1.90321 0.00059 0.00000 0.00029 0.00029 1.90351 A18 1.89824 -0.00021 0.00000 -0.00011 -0.00011 1.89813 A19 1.92749 -0.00033 0.00000 -0.00016 -0.00016 1.92732 A20 1.93628 0.00049 0.00000 0.00025 0.00025 1.93653 A21 1.88960 -0.00124 0.00000 -0.00062 -0.00062 1.88898 A22 1.94244 -0.00033 0.00000 -0.00017 -0.00017 1.94227 A23 1.88477 0.00033 0.00000 0.00017 0.00017 1.88493 A24 1.88114 0.00107 0.00000 0.00054 0.00054 1.88168 A25 1.78622 0.00879 0.00000 0.00442 0.00441 1.79063 A26 1.79848 0.00741 0.00000 0.00372 0.00372 1.80220 A27 1.82516 -0.00507 0.00000 -0.00254 -0.00254 1.82262 A28 1.94154 -0.00236 0.00000 -0.00119 -0.00120 1.94034 A29 2.04147 -0.00379 0.00000 -0.00190 -0.00190 2.03958 A30 2.02946 -0.00171 0.00000 -0.00086 -0.00086 2.02860 A31 4.18094 -0.00018 0.00000 -0.00009 -0.00009 4.18085 A32 2.39183 0.00067 0.00000 0.00034 0.00034 2.39216 D1 3.07457 0.00032 0.00000 0.00016 0.00016 3.07472 D2 0.91235 0.00063 0.00000 0.00032 0.00031 0.91266 D3 -1.14846 -0.00021 0.00000 -0.00011 -0.00011 -1.14857 D4 -1.11868 0.00000 0.00000 0.00000 0.00000 -1.11868 D5 3.00229 0.00031 0.00000 0.00016 0.00016 3.00244 D6 0.94148 -0.00052 0.00000 -0.00026 -0.00026 0.94121 D7 0.99026 -0.00019 0.00000 -0.00010 -0.00010 0.99017 D8 -1.17195 0.00012 0.00000 0.00006 0.00006 -1.17189 D9 3.05042 -0.00072 0.00000 -0.00036 -0.00036 3.05006 D10 1.10542 -0.00008 0.00000 -0.00004 -0.00004 1.10538 D11 -3.01910 0.00009 0.00000 0.00004 0.00004 -3.01905 D12 -0.95769 0.00141 0.00000 0.00071 0.00071 -0.95699 D13 -3.07845 -0.00073 0.00000 -0.00036 -0.00037 -3.07881 D14 -0.91978 -0.00056 0.00000 -0.00028 -0.00028 -0.92006 D15 1.14163 0.00076 0.00000 0.00038 0.00038 1.14201 D16 -0.98762 -0.00074 0.00000 -0.00037 -0.00037 -0.98799 D17 1.17105 -0.00057 0.00000 -0.00029 -0.00029 1.17076 D18 -3.05073 0.00075 0.00000 0.00038 0.00038 -3.05036 D19 -3.12280 0.00004 0.00000 0.00002 0.00002 -3.12278 D20 1.00673 0.00034 0.00000 0.00017 0.00017 1.00690 D21 -1.05686 -0.00053 0.00000 -0.00026 -0.00026 -1.05713 D22 -1.01306 0.00001 0.00000 0.00000 0.00000 -1.01306 D23 3.11647 0.00031 0.00000 0.00016 0.00016 3.11662 D24 1.05288 -0.00056 0.00000 -0.00028 -0.00028 1.05259 D25 1.07215 0.00012 0.00000 0.00006 0.00006 1.07222 D26 -1.08150 0.00043 0.00000 0.00021 0.00021 -1.08129 D27 3.13809 -0.00045 0.00000 -0.00022 -0.00022 3.13787 D28 1.08609 -0.00140 0.00000 -0.00070 -0.00071 1.08538 D29 3.10294 0.00183 0.00000 0.00092 0.00093 3.10387 D30 -1.05105 0.00105 0.00000 0.00053 0.00053 -1.05052 D31 -3.10987 -0.00229 0.00000 -0.00115 -0.00116 -3.11103 D32 -1.09302 0.00094 0.00000 0.00047 0.00048 -1.09255 D33 1.03618 0.00015 0.00000 0.00008 0.00008 1.03625 D34 -1.00958 -0.00190 0.00000 -0.00095 -0.00096 -1.01054 D35 1.00727 0.00133 0.00000 0.00067 0.00067 1.00795 D36 3.13647 0.00055 0.00000 0.00028 0.00028 3.13675 Item Value Threshold Converged? Maximum Force 0.099543 0.000450 NO RMS Force 0.011269 0.000300 NO Maximum Displacement 0.023994 0.001800 NO RMS Displacement 0.004380 0.001200 NO Predicted change in Energy=-5.664545D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.402828 -2.917272 1.320445 2 1 0 4.493204 -2.980568 1.337854 3 1 0 3.090842 -1.874175 1.302650 4 1 0 2.997396 -3.427980 2.196097 5 6 0 1.375423 -3.605618 0.054523 6 1 0 1.041116 -2.568724 0.025111 7 1 0 1.025001 -4.151449 -0.824420 8 1 0 1.012558 -4.099519 0.958161 9 6 0 3.446417 -4.981332 -0.066495 10 1 0 3.074058 -5.435124 -0.988230 11 1 0 4.537526 -4.927302 -0.080852 12 1 0 3.119849 -5.574076 0.792396 13 7 0 2.887918 -3.592416 0.064562 14 6 0 3.384964 -2.741674 -1.202773 15 1 0 4.472269 -2.816242 -1.128133 16 1 0 3.007238 -3.315267 -2.053601 17 8 0 2.817963 -1.460842 -1.011538 18 1 0 2.859218 -0.928676 -1.776126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092350 0.000000 3 H 1.088900 1.786607 0.000000 4 H 1.091771 1.781628 1.794796 0.000000 5 C 2.487318 3.429021 2.738317 2.692340 0.000000 6 H 2.716075 3.716157 2.513142 3.046069 1.089851 7 H 3.431865 4.251449 3.738730 3.679303 1.092368 8 H 2.691162 3.675747 3.064327 2.433729 1.091866 9 C 2.487137 2.659138 3.414004 2.780980 2.489228 10 H 3.431858 3.667353 4.234238 3.764896 2.705511 11 H 2.700259 2.409245 3.650830 3.131208 3.429880 12 H 2.723513 2.984948 3.735033 2.567314 2.731723 13 N 1.515980 2.138357 2.127532 2.140670 1.512587 14 C 2.529384 2.782094 2.667622 3.489061 2.522984 15 H 2.673845 2.471545 2.950345 3.687815 3.407675 16 H 3.420391 3.717806 3.653513 4.251204 2.681662 17 O 2.810943 3.261233 2.366595 3.767062 2.795974 18 H 3.720051 4.071491 3.229005 4.695122 3.566362 6 7 8 9 10 6 H 0.000000 7 H 1.796380 0.000000 8 H 1.792967 1.783381 0.000000 9 C 3.408012 2.669534 2.784096 0.000000 10 H 3.657317 2.423487 3.134017 1.092782 0.000000 11 H 4.218887 3.673237 3.766985 1.092540 1.795259 12 H 3.733899 3.004388 2.577300 1.093475 1.786626 13 N 2.111914 2.138520 2.138376 1.502726 2.130397 14 C 2.651647 2.774895 3.484493 2.512165 2.719810 15 H 3.628229 3.709268 4.238989 2.620508 2.972055 16 H 2.957027 2.477771 3.696554 2.630064 2.373452 17 O 2.336499 3.238687 3.755239 3.698907 3.982593 18 H 3.039688 3.828363 4.576103 4.437529 4.579848 11 12 13 14 15 11 H 0.000000 12 H 1.786250 0.000000 13 N 2.127034 2.123797 0.000000 14 C 2.713683 3.474693 1.605289 0.000000 15 H 2.357463 3.622585 2.129585 1.092412 0.000000 16 H 2.971898 3.635189 2.139547 1.093432 1.803283 17 O 3.979877 4.501557 2.388827 1.413716 2.141829 18 H 4.656144 5.314600 3.237972 1.972841 2.566073 16 17 18 16 H 0.000000 17 O 2.135559 0.000000 18 H 2.407222 0.932468 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5018711 2.6693018 2.6562639 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 78 basis functions, 126 primitive gaussians, 78 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 283.2558951318 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not 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 and R2 ints in memory in canonical form, NReq=10579466. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -287.800466774 A.U. after 10 cycles Convg = 0.8709D-08 -V/T = 2.0093 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002900001 0.003845028 0.007736263 2 1 -0.000225779 -0.000231360 -0.001645256 3 1 -0.000866504 -0.000202494 -0.001925473 4 1 -0.001208226 -0.000940903 -0.001413167 5 6 -0.009498457 0.001276152 0.002651175 6 1 0.000557693 -0.000752066 -0.001240034 7 1 0.001422014 0.000882365 -0.000533944 8 1 0.001877275 -0.000252058 0.000294050 9 6 0.002958694 -0.009560880 0.000863780 10 1 0.000240557 0.000541886 0.000597672 11 1 -0.000578820 -0.000177058 -0.000206401 12 1 0.000278752 0.000840205 -0.000854741 13 7 0.005253049 0.016297335 -0.018523360 14 6 -0.008289070 -0.015213191 0.018932089 15 1 0.002098149 0.005288076 -0.002268133 16 1 -0.000114768 0.002894676 -0.003333360 17 8 0.000834541 -0.040361078 0.052502022 18 1 0.002360897 0.035825364 -0.051633181 ------------------------------------------------------------------- Cartesian Forces: Max 0.052502022 RMS 0.013607857 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.062888512 RMS 0.007406941 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 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 22 23 24 25 26 20 ITU= 0 0 1 -1 -1 -1 1 1 0 0 0 0 0 1 1 1 1 1 1 0 ITU= 0 1 0 -1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00455341 RMS(Int)= 0.00001465 Iteration 2 RMS(Cart)= 0.00001062 RMS(Int)= 0.00000452 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000452 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06424 -0.00024 0.00000 -0.00019 -0.00019 2.06405 R2 2.05772 0.00000 0.00000 0.00000 0.00000 2.05772 R3 2.06315 -0.00024 0.00000 -0.00019 -0.00019 2.06295 R4 2.86479 0.00361 0.00000 0.00287 0.00287 2.86765 R5 2.05952 -0.00085 0.00000 -0.00068 -0.00068 2.05884 R6 2.06428 -0.00047 0.00000 -0.00037 -0.00037 2.06391 R7 2.06333 -0.00027 0.00000 -0.00021 -0.00021 2.06312 R8 2.85837 0.00562 0.00000 0.00447 0.00447 2.86285 R9 2.06506 -0.00081 0.00000 -0.00065 -0.00065 2.06441 R10 2.06460 -0.00058 0.00000 -0.00046 -0.00046 2.06414 R11 2.06637 -0.00121 0.00000 -0.00096 -0.00096 2.06541 R12 2.83974 0.00876 0.00000 0.00697 0.00697 2.84671 R13 3.03356 -0.01836 0.00000 -0.01460 -0.01460 3.01896 R14 2.06436 0.00157 0.00000 0.00125 0.00125 2.06561 R15 2.06629 0.00112 0.00000 0.00089 0.00089 2.06717 R16 2.67154 -0.00517 0.00000 -0.00411 -0.00411 2.66743 R17 1.76211 0.06289 0.00000 0.05000 0.05000 1.81211 A1 1.91959 0.00160 0.00000 0.00127 0.00127 1.92086 A2 1.90794 0.00212 0.00000 0.00169 0.00169 1.90963 A3 1.90333 -0.00139 0.00000 -0.00110 -0.00110 1.90222 A4 1.93351 0.00210 0.00000 0.00167 0.00167 1.93518 A5 1.89206 -0.00242 0.00000 -0.00193 -0.00193 1.89013 A6 1.90708 -0.00213 0.00000 -0.00169 -0.00169 1.90539 A7 1.93401 0.00018 0.00000 0.00014 0.00014 1.93416 A8 1.92918 0.00150 0.00000 0.00119 0.00119 1.93037 A9 1.87402 0.00020 0.00000 0.00016 0.00016 1.87418 A10 1.91057 0.00196 0.00000 0.00156 0.00156 1.91213 A11 1.90760 -0.00173 0.00000 -0.00137 -0.00137 1.90623 A12 1.90792 -0.00224 0.00000 -0.00178 -0.00178 1.90614 A13 1.92810 -0.00006 0.00000 -0.00005 -0.00005 1.92805 A14 1.91310 0.00026 0.00000 0.00021 0.00021 1.91330 A15 1.90788 -0.00033 0.00000 -0.00026 -0.00026 1.90762 A16 1.91282 0.00007 0.00000 0.00006 0.00006 1.91288 A17 1.90351 0.00035 0.00000 0.00028 0.00028 1.90379 A18 1.89813 -0.00030 0.00000 -0.00024 -0.00024 1.89789 A19 1.92732 -0.00037 0.00000 -0.00029 -0.00029 1.92703 A20 1.93653 0.00043 0.00000 0.00034 0.00034 1.93687 A21 1.88898 -0.00109 0.00000 -0.00087 -0.00087 1.88811 A22 1.94227 -0.00039 0.00000 -0.00031 -0.00031 1.94196 A23 1.88493 0.00040 0.00000 0.00031 0.00031 1.88525 A24 1.88168 0.00104 0.00000 0.00082 0.00082 1.88250 A25 1.79063 0.00811 0.00000 0.00645 0.00644 1.79707 A26 1.80220 0.00681 0.00000 0.00542 0.00541 1.80760 A27 1.82262 -0.00425 0.00000 -0.00338 -0.00338 1.81924 A28 1.94034 -0.00229 0.00000 -0.00182 -0.00185 1.93849 A29 2.03958 -0.00370 0.00000 -0.00294 -0.00294 2.03664 A30 2.02860 -0.00163 0.00000 -0.00129 -0.00129 2.02731 A31 4.18085 0.00042 0.00000 0.00033 0.00033 4.18118 A32 2.39216 0.00028 0.00000 0.00022 0.00022 2.39239 D1 3.07472 0.00022 0.00000 0.00018 0.00017 3.07490 D2 0.91266 0.00068 0.00000 0.00054 0.00054 0.91320 D3 -1.14857 -0.00016 0.00000 -0.00013 -0.00013 -1.14870 D4 -1.11868 -0.00008 0.00000 -0.00007 -0.00007 -1.11875 D5 3.00244 0.00037 0.00000 0.00030 0.00030 3.00274 D6 0.94121 -0.00047 0.00000 -0.00037 -0.00037 0.94084 D7 0.99017 -0.00027 0.00000 -0.00021 -0.00021 0.98996 D8 -1.17189 0.00019 0.00000 0.00015 0.00015 -1.17174 D9 3.05006 -0.00065 0.00000 -0.00052 -0.00052 3.04954 D10 1.10538 0.00003 0.00000 0.00002 0.00002 1.10540 D11 -3.01905 0.00004 0.00000 0.00003 0.00003 -3.01902 D12 -0.95699 0.00132 0.00000 0.00105 0.00105 -0.95594 D13 -3.07881 -0.00062 0.00000 -0.00049 -0.00049 -3.07930 D14 -0.92006 -0.00060 0.00000 -0.00048 -0.00048 -0.92054 D15 1.14201 0.00068 0.00000 0.00054 0.00054 1.14255 D16 -0.98799 -0.00062 0.00000 -0.00049 -0.00049 -0.98848 D17 1.17076 -0.00061 0.00000 -0.00048 -0.00048 1.17028 D18 -3.05036 0.00067 0.00000 0.00054 0.00054 -3.04982 D19 -3.12278 -0.00003 0.00000 -0.00002 -0.00002 -3.12280 D20 1.00690 0.00042 0.00000 0.00033 0.00033 1.00723 D21 -1.05713 -0.00048 0.00000 -0.00038 -0.00038 -1.05751 D22 -1.01306 -0.00009 0.00000 -0.00007 -0.00007 -1.01313 D23 3.11662 0.00036 0.00000 0.00028 0.00028 3.11691 D24 1.05259 -0.00054 0.00000 -0.00043 -0.00043 1.05216 D25 1.07222 0.00003 0.00000 0.00002 0.00002 1.07224 D26 -1.08129 0.00048 0.00000 0.00038 0.00038 -1.08091 D27 3.13787 -0.00042 0.00000 -0.00033 -0.00033 3.13754 D28 1.08538 -0.00126 0.00000 -0.00100 -0.00101 1.08437 D29 3.10387 0.00170 0.00000 0.00135 0.00136 3.10523 D30 -1.05052 0.00107 0.00000 0.00085 0.00085 -1.04966 D31 -3.11103 -0.00209 0.00000 -0.00166 -0.00167 -3.11271 D32 -1.09255 0.00087 0.00000 0.00069 0.00070 -1.09185 D33 1.03625 0.00024 0.00000 0.00019 0.00019 1.03645 D34 -1.01054 -0.00175 0.00000 -0.00139 -0.00140 -1.01194 D35 1.00795 0.00121 0.00000 0.00096 0.00097 1.00892 D36 3.13675 0.00059 0.00000 0.00047 0.00047 3.13721 Item Value Threshold Converged? Maximum Force 0.062889 0.000450 NO RMS Force 0.007407 0.000300 NO Maximum Displacement 0.019546 0.001800 NO RMS Displacement 0.004555 0.001200 NO Predicted change in Energy=-2.859562D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.403927 -2.915514 1.320639 2 1 0 4.494182 -2.979409 1.337094 3 1 0 3.091221 -1.872678 1.300354 4 1 0 2.997250 -3.426670 2.195323 5 6 0 1.373701 -3.604704 0.053926 6 1 0 1.039653 -2.568119 0.023975 7 1 0 1.024492 -4.150629 -0.825198 8 1 0 1.012668 -4.098689 0.958116 9 6 0 3.447569 -4.984669 -0.066925 10 1 0 3.075036 -5.438221 -0.988302 11 1 0 4.538482 -4.931651 -0.081204 12 1 0 3.120471 -5.576386 0.791826 13 7 0 2.888567 -3.591934 0.063794 14 6 0 3.383788 -2.744902 -1.196963 15 1 0 4.472386 -2.814655 -1.126965 16 1 0 3.007487 -3.313796 -2.052168 17 8 0 2.816434 -1.467299 -1.001286 18 1 0 2.858473 -0.918333 -1.786404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092249 0.000000 3 H 1.088900 1.787317 0.000000 4 H 1.091668 1.782527 1.795742 0.000000 5 C 2.490253 3.431460 2.739228 2.693175 0.000000 6 H 2.718789 3.718496 2.514302 3.046974 1.089492 7 H 3.433924 4.252765 3.738769 3.679597 1.092172 8 H 2.692479 3.676594 3.064740 2.433281 1.091753 9 C 2.491715 2.662280 3.417736 2.783508 2.493960 10 H 3.435611 3.669768 4.236897 3.766677 2.709717 11 H 2.705030 2.413458 3.655213 3.134157 3.434369 12 H 2.727678 2.988091 3.738570 2.570266 2.735550 13 N 1.517497 2.138803 2.127437 2.140687 1.514953 14 C 2.523456 2.776583 2.661383 3.481641 2.518816 15 H 2.672554 2.469658 2.947340 3.686216 3.408890 16 H 3.419301 3.716070 3.650101 4.249004 2.681328 17 O 2.798894 3.251052 2.353165 3.753684 2.786298 18 H 3.733626 4.084094 3.239293 4.707990 3.578820 6 7 8 9 10 6 H 0.000000 7 H 1.796013 0.000000 8 H 1.793318 1.784109 0.000000 9 C 3.412629 2.672433 2.786469 0.000000 10 H 3.661280 2.426772 3.136280 1.092440 0.000000 11 H 4.223642 3.675819 3.769002 1.092294 1.794746 12 H 3.737522 3.006772 2.579549 1.092967 1.786060 13 N 2.113828 2.139444 2.139068 1.506414 2.133179 14 C 2.648946 2.771381 3.478407 2.509504 2.718976 15 H 3.628926 3.709968 4.238627 2.623528 2.975721 16 H 2.956143 2.477502 3.695561 2.631859 2.376879 17 O 2.328072 3.231458 3.743934 3.693678 3.979355 18 H 3.050799 3.838638 4.588469 4.454069 4.594916 11 12 13 14 15 11 H 0.000000 12 H 1.785671 0.000000 13 N 2.130278 2.126467 0.000000 14 C 2.712951 3.470146 1.597565 0.000000 15 H 2.362130 3.624444 2.128509 1.093074 0.000000 16 H 2.974240 3.635985 2.137475 1.093901 1.803073 17 O 3.976649 4.493583 2.377745 1.411542 2.138537 18 H 4.672992 5.330419 3.251504 1.989913 2.575968 16 17 18 16 H 0.000000 17 O 2.133168 0.000000 18 H 2.414762 0.958927 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4980988 2.6759489 2.6643695 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 78 basis functions, 126 primitive gaussians, 78 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 283.2792986921 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 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 and R2 ints in memory in canonical form, NReq=10579612. SCF Done: E(UB3LYP) = -287.803338043 A.U. after 9 cycles Convg = 0.7223D-08 -V/T = 2.0094 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002415995 0.003188059 0.007290089 2 1 -0.000200888 -0.000212363 -0.001547509 3 1 -0.000765261 -0.000273210 -0.001766240 4 1 -0.001086976 -0.000822685 -0.001289242 5 6 -0.008391440 0.000809504 0.002887314 6 1 0.000627149 -0.000592313 -0.001182931 7 1 0.001345060 0.000768182 -0.000564870 8 1 0.001749568 -0.000276191 0.000238366 9 6 0.002268006 -0.008097659 0.001192963 10 1 0.000091279 0.000613644 0.000387306 11 1 -0.000457136 0.000070689 -0.000201100 12 1 0.000120191 0.000789840 -0.000584431 13 7 0.005064692 0.013826568 -0.017164818 14 6 -0.006554035 -0.015514408 0.016263963 15 1 0.001753321 0.004795754 -0.002052876 16 1 -0.000059648 0.002655495 -0.002927470 17 8 0.000763600 -0.019728375 0.027579770 18 1 0.001316523 0.017999468 -0.026558281 ------------------------------------------------------------------- Cartesian Forces: Max 0.027579770 RMS 0.008082135 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.032107398 RMS 0.004257152 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 -- RFO/linear search Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 22 23 24 25 26 27 20 ITU= 0 0 0 1 -1 -1 -1 1 1 0 0 0 0 0 1 1 1 1 1 1 ITU= 0 0 1 0 -1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00560068 RMS(Int)= 0.00002790 Iteration 2 RMS(Cart)= 0.00002144 RMS(Int)= 0.00001328 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001328 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06405 -0.00021 0.00000 -0.00033 -0.00033 2.06372 R2 2.05772 -0.00002 0.00000 -0.00004 -0.00004 2.05769 R3 2.06295 -0.00024 0.00000 -0.00038 -0.00038 2.06258 R4 2.86765 0.00322 0.00000 0.00502 0.00502 2.87268 R5 2.05884 -0.00072 0.00000 -0.00113 -0.00113 2.05772 R6 2.06391 -0.00036 0.00000 -0.00056 -0.00056 2.06335 R7 2.06312 -0.00026 0.00000 -0.00040 -0.00040 2.06272 R8 2.86285 0.00465 0.00000 0.00725 0.00725 2.87009 R9 2.06441 -0.00061 0.00000 -0.00096 -0.00096 2.06346 R10 2.06414 -0.00045 0.00000 -0.00070 -0.00070 2.06344 R11 2.06541 -0.00092 0.00000 -0.00144 -0.00144 2.06397 R12 2.84671 0.00680 0.00000 0.01060 0.01060 2.85731 R13 3.01896 -0.01582 0.00000 -0.02463 -0.02463 2.99433 R14 2.06561 0.00131 0.00000 0.00204 0.00204 2.06765 R15 2.06717 0.00093 0.00000 0.00145 0.00145 2.06862 R16 2.66743 -0.00223 0.00000 -0.00347 -0.00347 2.66395 R17 1.81211 0.03211 0.00000 0.05000 0.05000 1.86211 A1 1.92086 0.00149 0.00000 0.00232 0.00231 1.92317 A2 1.90963 0.00195 0.00000 0.00304 0.00304 1.91267 A3 1.90222 -0.00133 0.00000 -0.00207 -0.00208 1.90015 A4 1.93518 0.00189 0.00000 0.00295 0.00294 1.93812 A5 1.89013 -0.00224 0.00000 -0.00349 -0.00350 1.88663 A6 1.90539 -0.00189 0.00000 -0.00294 -0.00294 1.90244 A7 1.93416 0.00026 0.00000 0.00041 0.00040 1.93456 A8 1.93037 0.00149 0.00000 0.00231 0.00231 1.93268 A9 1.87418 -0.00001 0.00000 -0.00002 -0.00002 1.87416 A10 1.91213 0.00183 0.00000 0.00285 0.00284 1.91497 A11 1.90623 -0.00166 0.00000 -0.00259 -0.00259 1.90363 A12 1.90614 -0.00204 0.00000 -0.00317 -0.00317 1.90297 A13 1.92805 0.00015 0.00000 0.00024 0.00024 1.92829 A14 1.91330 0.00042 0.00000 0.00066 0.00066 1.91396 A15 1.90762 -0.00051 0.00000 -0.00080 -0.00080 1.90682 A16 1.91288 0.00027 0.00000 0.00043 0.00043 1.91330 A17 1.90379 0.00005 0.00000 0.00009 0.00009 1.90387 A18 1.89789 -0.00040 0.00000 -0.00062 -0.00062 1.89727 A19 1.92703 -0.00042 0.00000 -0.00066 -0.00066 1.92637 A20 1.93687 0.00032 0.00000 0.00050 0.00050 1.93737 A21 1.88811 -0.00087 0.00000 -0.00136 -0.00136 1.88675 A22 1.94196 -0.00045 0.00000 -0.00071 -0.00071 1.94125 A23 1.88525 0.00048 0.00000 0.00075 0.00075 1.88599 A24 1.88250 0.00098 0.00000 0.00152 0.00152 1.88402 A25 1.79707 0.00715 0.00000 0.01113 0.01110 1.80817 A26 1.80760 0.00601 0.00000 0.00936 0.00933 1.81693 A27 1.81924 -0.00290 0.00000 -0.00452 -0.00452 1.81473 A28 1.93849 -0.00216 0.00000 -0.00337 -0.00346 1.93503 A29 2.03664 -0.00365 0.00000 -0.00568 -0.00567 2.03097 A30 2.02731 -0.00164 0.00000 -0.00256 -0.00256 2.02476 A31 4.18118 0.00085 0.00000 0.00133 0.00133 4.18252 A32 2.39239 -0.00006 0.00000 -0.00010 -0.00010 2.39229 D1 3.07490 0.00008 0.00000 0.00013 0.00013 3.07503 D2 0.91320 0.00074 0.00000 0.00115 0.00115 0.91435 D3 -1.14870 -0.00010 0.00000 -0.00015 -0.00015 -1.14885 D4 -1.11875 -0.00020 0.00000 -0.00032 -0.00032 -1.11906 D5 3.00274 0.00045 0.00000 0.00071 0.00071 3.00345 D6 0.94084 -0.00039 0.00000 -0.00060 -0.00060 0.94024 D7 0.98996 -0.00038 0.00000 -0.00059 -0.00059 0.98937 D8 -1.17174 0.00028 0.00000 0.00044 0.00044 -1.17131 D9 3.04954 -0.00056 0.00000 -0.00087 -0.00087 3.04867 D10 1.10540 0.00018 0.00000 0.00028 0.00028 1.10569 D11 -3.01902 -0.00003 0.00000 -0.00005 -0.00005 -3.01907 D12 -0.95594 0.00119 0.00000 0.00186 0.00186 -0.95408 D13 -3.07930 -0.00045 0.00000 -0.00070 -0.00070 -3.08001 D14 -0.92054 -0.00066 0.00000 -0.00103 -0.00104 -0.92158 D15 1.14255 0.00056 0.00000 0.00087 0.00087 1.14341 D16 -0.98848 -0.00045 0.00000 -0.00070 -0.00070 -0.98918 D17 1.17028 -0.00066 0.00000 -0.00103 -0.00103 1.16925 D18 -3.04982 0.00056 0.00000 0.00087 0.00087 -3.04895 D19 -3.12280 -0.00013 0.00000 -0.00020 -0.00020 -3.12300 D20 1.00723 0.00051 0.00000 0.00080 0.00080 1.00803 D21 -1.05751 -0.00041 0.00000 -0.00064 -0.00064 -1.05815 D22 -1.01313 -0.00022 0.00000 -0.00035 -0.00035 -1.01348 D23 3.11691 0.00042 0.00000 0.00065 0.00065 3.11756 D24 1.05216 -0.00051 0.00000 -0.00079 -0.00079 1.05138 D25 1.07224 -0.00010 0.00000 -0.00015 -0.00015 1.07209 D26 -1.08091 0.00054 0.00000 0.00085 0.00085 -1.08006 D27 3.13754 -0.00038 0.00000 -0.00059 -0.00059 3.13695 D28 1.08437 -0.00109 0.00000 -0.00170 -0.00173 1.08264 D29 3.10523 0.00149 0.00000 0.00232 0.00235 3.10757 D30 -1.04966 0.00106 0.00000 0.00165 0.00165 -1.04801 D31 -3.11271 -0.00181 0.00000 -0.00282 -0.00285 -3.11556 D32 -1.09185 0.00077 0.00000 0.00119 0.00122 -1.09063 D33 1.03645 0.00034 0.00000 0.00053 0.00053 1.03697 D34 -1.01194 -0.00153 0.00000 -0.00239 -0.00242 -1.01435 D35 1.00892 0.00105 0.00000 0.00163 0.00166 1.01058 D36 3.13721 0.00062 0.00000 0.00096 0.00096 3.13818 Item Value Threshold Converged? Maximum Force 0.032107 0.000450 NO RMS Force 0.004257 0.000300 NO Maximum Displacement 0.028099 0.001800 NO RMS Displacement 0.005603 0.001200 NO Predicted change in Energy=-1.308664D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.405762 -2.911930 1.320238 2 1 0 4.495800 -2.976933 1.334992 3 1 0 3.091754 -1.869608 1.295274 4 1 0 2.996830 -3.423685 2.193270 5 6 0 1.371021 -3.602953 0.052397 6 1 0 1.037614 -2.566826 0.021181 7 1 0 1.024064 -4.149359 -0.826952 8 1 0 1.013417 -4.096875 0.957728 9 6 0 3.449168 -4.989539 -0.067708 10 1 0 3.076130 -5.442703 -0.988471 11 1 0 4.539780 -4.937953 -0.081823 12 1 0 3.120909 -5.578986 0.791195 13 7 0 2.889732 -3.590799 0.061779 14 6 0 3.381966 -2.750438 -1.188115 15 1 0 4.472629 -2.811902 -1.126093 16 1 0 3.008191 -3.311405 -2.050613 17 8 0 2.814268 -1.475957 -0.986417 18 1 0 2.856756 -0.910407 -1.792229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092074 0.000000 3 H 1.088880 1.788601 0.000000 4 H 1.091468 1.784136 1.797377 0.000000 5 C 2.495016 3.435287 2.740465 2.694202 0.000000 6 H 2.723008 3.722007 2.515734 3.048066 1.088896 7 H 3.437171 4.254590 3.738509 3.679694 1.091876 8 H 2.694220 3.677443 3.064986 2.431805 1.091542 9 C 2.498948 2.667131 3.423366 2.787208 2.501148 10 H 3.441455 3.673414 4.240607 3.769111 2.715784 11 H 2.712295 2.419690 3.661682 3.138431 3.441115 12 H 2.733901 2.992778 3.743585 2.574205 2.740918 13 N 1.520154 2.139476 2.127163 2.140712 1.518788 14 C 2.513660 2.767309 2.650907 3.469201 2.511883 15 H 2.670721 2.466721 2.942406 3.683807 3.410949 16 H 3.417643 3.713109 3.644273 4.245383 2.681041 17 O 2.780745 3.235648 2.331967 3.733280 2.772401 18 H 3.740983 4.091028 3.241599 4.713850 3.586064 6 7 8 9 10 6 H 0.000000 7 H 1.795529 0.000000 8 H 1.794089 1.785483 0.000000 9 C 3.419508 2.676468 2.789490 0.000000 10 H 3.666827 2.431009 3.139065 1.091934 0.000000 11 H 4.230606 3.679315 3.771382 1.091923 1.794173 12 H 3.742479 3.009815 2.581842 1.092207 1.785438 13 N 2.116722 2.140689 2.139952 1.512021 2.137129 14 C 2.644258 2.765343 3.468078 2.504676 2.716926 15 H 3.629825 3.710913 4.237879 2.628641 2.981655 16 H 2.954641 2.477151 3.694077 2.634864 2.382267 17 O 2.315545 3.221388 3.727194 3.686785 3.975381 18 H 3.056380 3.844650 4.594969 4.468136 4.608239 11 12 13 14 15 11 H 0.000000 12 H 1.785016 0.000000 13 N 2.134972 2.130346 0.000000 14 C 2.711022 3.462153 1.584531 0.000000 15 H 2.369621 3.627657 2.126802 1.094153 0.000000 16 H 2.977845 3.637376 2.134080 1.094666 1.802448 17 O 3.972543 4.482051 2.361561 1.409704 2.134109 18 H 4.688196 5.342236 3.259285 2.006617 2.582724 16 17 18 16 H 0.000000 17 O 2.130491 0.000000 18 H 2.419604 0.985386 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4931448 2.6863611 2.6774280 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 78 basis functions, 126 primitive gaussians, 78 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 283.4027493059 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not 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 and R2 ints in memory in canonical form, NReq=10579612. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -287.804965373 A.U. after 10 cycles Convg = 0.7865D-08 -V/T = 2.0095 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001612801 0.002121113 0.006477820 2 1 -0.000156367 -0.000166746 -0.001354412 3 1 -0.000581916 -0.000375347 -0.001470890 4 1 -0.000880579 -0.000631943 -0.001065470 5 6 -0.006581230 0.000086243 0.003196126 6 1 0.000689468 -0.000338878 -0.001070679 7 1 0.001174988 0.000590327 -0.000584839 8 1 0.001497694 -0.000311151 0.000143801 9 6 0.001241389 -0.005874102 0.001678199 10 1 -0.000102752 0.000673917 0.000088860 11 1 -0.000271999 0.000388216 -0.000194646 12 1 -0.000094417 0.000689972 -0.000206426 13 7 0.004660137 0.010054661 -0.014759809 14 6 -0.004094594 -0.014977752 0.012171237 15 1 0.001154504 0.004029306 -0.001643345 16 1 -0.000051379 0.002346981 -0.002261417 17 8 0.000307766 -0.001342151 0.006383109 18 1 0.000476486 0.003037333 -0.005527215 ------------------------------------------------------------------- Cartesian Forces: Max 0.014977752 RMS 0.004301529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.011579894 RMS 0.001958160 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 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 22 23 24 25 26 27 28 20 ITU= 0 0 0 0 1 -1 -1 -1 1 1 0 0 0 0 0 1 1 1 1 1 ITU= 1 0 0 1 0 -1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00896314 RMS(Int)= 0.00011165 Iteration 2 RMS(Cart)= 0.00009676 RMS(Int)= 0.00006164 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00006164 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06372 -0.00017 0.00000 -0.00071 -0.00071 2.06301 R2 2.05769 -0.00011 0.00000 -0.00045 -0.00045 2.05723 R3 2.06258 -0.00023 0.00000 -0.00098 -0.00098 2.06160 R4 2.87268 0.00261 0.00000 0.01125 0.01125 2.88393 R5 2.05772 -0.00050 0.00000 -0.00217 -0.00217 2.05554 R6 2.06335 -0.00020 0.00000 -0.00085 -0.00085 2.06250 R7 2.06272 -0.00023 0.00000 -0.00100 -0.00100 2.06172 R8 2.87009 0.00321 0.00000 0.01385 0.01385 2.88395 R9 2.06346 -0.00032 0.00000 -0.00138 -0.00138 2.06207 R10 2.06344 -0.00025 0.00000 -0.00108 -0.00108 2.06235 R11 2.06397 -0.00051 0.00000 -0.00218 -0.00218 2.06179 R12 2.85731 0.00398 0.00000 0.01719 0.01719 2.87450 R13 2.99433 -0.01158 0.00000 -0.05000 -0.05000 2.94433 R14 2.06765 0.00083 0.00000 0.00359 0.00359 2.07124 R15 2.06862 0.00060 0.00000 0.00258 0.00258 2.07120 R16 2.66395 0.00129 0.00000 0.00558 0.00558 2.66953 R17 1.86211 0.00628 0.00000 0.02713 0.02713 1.88924 A1 1.92317 0.00127 0.00000 0.00547 0.00544 1.92861 A2 1.91267 0.00165 0.00000 0.00710 0.00709 1.91976 A3 1.90015 -0.00120 0.00000 -0.00519 -0.00521 1.89494 A4 1.93812 0.00153 0.00000 0.00662 0.00659 1.94471 A5 1.88663 -0.00189 0.00000 -0.00818 -0.00821 1.87842 A6 1.90244 -0.00149 0.00000 -0.00643 -0.00645 1.89600 A7 1.93456 0.00034 0.00000 0.00148 0.00147 1.93603 A8 1.93268 0.00142 0.00000 0.00611 0.00611 1.93879 A9 1.87416 -0.00029 0.00000 -0.00125 -0.00126 1.87290 A10 1.91497 0.00156 0.00000 0.00675 0.00673 1.92170 A11 1.90363 -0.00150 0.00000 -0.00648 -0.00649 1.89714 A12 1.90297 -0.00167 0.00000 -0.00721 -0.00722 1.89574 A13 1.92829 0.00041 0.00000 0.00179 0.00178 1.93007 A14 1.91396 0.00061 0.00000 0.00264 0.00264 1.91660 A15 1.90682 -0.00073 0.00000 -0.00313 -0.00314 1.90368 A16 1.91330 0.00052 0.00000 0.00226 0.00226 1.91556 A17 1.90387 -0.00033 0.00000 -0.00142 -0.00142 1.90245 A18 1.89727 -0.00052 0.00000 -0.00225 -0.00225 1.89502 A19 1.92637 -0.00050 0.00000 -0.00215 -0.00215 1.92422 A20 1.93737 0.00011 0.00000 0.00049 0.00049 1.93786 A21 1.88675 -0.00049 0.00000 -0.00211 -0.00211 1.88463 A22 1.94125 -0.00053 0.00000 -0.00229 -0.00230 1.93896 A23 1.88599 0.00059 0.00000 0.00254 0.00254 1.88854 A24 1.88402 0.00086 0.00000 0.00373 0.00373 1.88776 A25 1.80817 0.00556 0.00000 0.02402 0.02384 1.83202 A26 1.81693 0.00474 0.00000 0.02045 0.02027 1.83720 A27 1.81473 -0.00069 0.00000 -0.00297 -0.00299 1.81173 A28 1.93503 -0.00188 0.00000 -0.00810 -0.00851 1.92652 A29 2.03097 -0.00355 0.00000 -0.01535 -0.01537 2.01559 A30 2.02476 -0.00178 0.00000 -0.00770 -0.00774 2.01702 A31 4.18252 0.00107 0.00000 0.00463 0.00463 4.18714 A32 2.39229 -0.00036 0.00000 -0.00158 -0.00158 2.39071 D1 3.07503 -0.00013 0.00000 -0.00057 -0.00057 3.07446 D2 0.91435 0.00082 0.00000 0.00356 0.00355 0.91791 D3 -1.14885 0.00001 0.00000 0.00003 0.00002 -1.14883 D4 -1.11906 -0.00039 0.00000 -0.00170 -0.00170 -1.12077 D5 3.00345 0.00056 0.00000 0.00242 0.00242 3.00587 D6 0.94024 -0.00026 0.00000 -0.00111 -0.00111 0.93913 D7 0.98937 -0.00054 0.00000 -0.00233 -0.00233 0.98704 D8 -1.17131 0.00042 0.00000 0.00179 0.00180 -1.16950 D9 3.04867 -0.00040 0.00000 -0.00174 -0.00173 3.04694 D10 1.10569 0.00043 0.00000 0.00187 0.00186 1.10755 D11 -3.01907 -0.00015 0.00000 -0.00066 -0.00066 -3.01973 D12 -0.95408 0.00096 0.00000 0.00413 0.00413 -0.94995 D13 -3.08001 -0.00017 0.00000 -0.00073 -0.00074 -3.08074 D14 -0.92158 -0.00075 0.00000 -0.00326 -0.00326 -0.92483 D15 1.14341 0.00036 0.00000 0.00153 0.00153 1.14494 D16 -0.98918 -0.00016 0.00000 -0.00068 -0.00068 -0.98986 D17 1.16925 -0.00074 0.00000 -0.00321 -0.00320 1.16605 D18 -3.04895 0.00037 0.00000 0.00158 0.00159 -3.04736 D19 -3.12300 -0.00029 0.00000 -0.00126 -0.00126 -3.12426 D20 1.00803 0.00065 0.00000 0.00280 0.00280 1.01083 D21 -1.05815 -0.00029 0.00000 -0.00127 -0.00127 -1.05941 D22 -1.01348 -0.00043 0.00000 -0.00186 -0.00186 -1.01534 D23 3.11756 0.00051 0.00000 0.00220 0.00220 3.11976 D24 1.05138 -0.00043 0.00000 -0.00187 -0.00187 1.04951 D25 1.07209 -0.00030 0.00000 -0.00128 -0.00128 1.07081 D26 -1.08006 0.00064 0.00000 0.00278 0.00278 -1.07728 D27 3.13695 -0.00030 0.00000 -0.00129 -0.00129 3.13565 D28 1.08264 -0.00084 0.00000 -0.00362 -0.00374 1.07890 D29 3.10757 0.00116 0.00000 0.00501 0.00512 3.11269 D30 -1.04801 0.00097 0.00000 0.00420 0.00420 -1.04381 D31 -3.11556 -0.00138 0.00000 -0.00595 -0.00607 -3.12163 D32 -1.09063 0.00062 0.00000 0.00268 0.00279 -1.08784 D33 1.03697 0.00043 0.00000 0.00187 0.00187 1.03885 D34 -1.01435 -0.00119 0.00000 -0.00513 -0.00524 -1.01959 D35 1.01058 0.00081 0.00000 0.00350 0.00362 1.01420 D36 3.13818 0.00062 0.00000 0.00270 0.00271 3.14088 Item Value Threshold Converged? Maximum Force 0.011580 0.000450 NO RMS Force 0.001958 0.000300 NO Maximum Displacement 0.041458 0.001800 NO RMS Displacement 0.008983 0.001200 NO Predicted change in Energy=-4.771860D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.409240 -2.904293 1.318739 2 1 0 4.498796 -2.971780 1.329403 3 1 0 3.092029 -1.863500 1.283226 4 1 0 2.995187 -3.417634 2.187771 5 6 0 1.366162 -3.600066 0.049102 6 1 0 1.034680 -2.564629 0.014747 7 1 0 1.024614 -4.148120 -0.830780 8 1 0 1.017380 -4.093903 0.957281 9 6 0 3.451150 -4.997438 -0.069059 10 1 0 3.076193 -5.449269 -0.988828 11 1 0 4.541268 -4.947413 -0.082800 12 1 0 3.119595 -5.580666 0.791353 13 7 0 2.892219 -3.588292 0.056262 14 6 0 3.378398 -2.762015 -1.171942 15 1 0 4.472670 -2.805517 -1.127134 16 1 0 3.010380 -3.305817 -2.049510 17 8 0 2.811862 -1.484678 -0.964478 18 1 0 2.853966 -0.913226 -1.783722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091697 0.000000 3 H 1.088639 1.791483 0.000000 4 H 1.090951 1.787854 1.800809 0.000000 5 C 2.504046 3.441993 2.741777 2.694608 0.000000 6 H 2.730257 3.727492 2.516606 3.048482 1.087746 7 H 3.442960 4.256773 3.736671 3.678100 1.091426 8 H 2.695703 3.676669 3.063512 2.425524 1.091014 9 C 2.511771 2.675173 3.432085 2.792304 2.512725 10 H 3.451476 3.679124 4.245023 3.771589 2.724161 11 H 2.723993 2.428837 3.671082 3.144213 3.451672 12 H 2.743174 2.999664 3.749670 2.577628 2.747406 13 N 1.526110 2.140576 2.126093 2.140807 1.526119 14 C 2.494933 2.748822 2.630055 3.444468 2.498474 15 H 2.668883 2.462296 2.933156 3.680521 3.415441 16 H 3.415466 3.707293 3.632365 4.238783 2.682202 17 O 2.754133 3.212337 2.296557 3.702243 2.755406 18 H 3.727994 4.078560 3.219606 4.697313 3.576579 6 7 8 9 10 6 H 0.000000 7 H 1.795121 0.000000 8 H 1.796482 1.788897 0.000000 9 C 3.430002 2.681350 2.791592 0.000000 10 H 3.673702 2.434532 3.140552 1.091202 0.000000 11 H 4.240676 3.683096 3.772006 1.091351 1.794211 12 H 3.747862 3.012051 2.580175 1.091051 1.785552 13 N 2.121334 2.142008 2.140677 1.521119 2.142265 14 C 2.634428 2.752813 3.447017 2.493744 2.710385 15 H 3.630661 3.712075 4.236007 2.639611 2.993109 16 H 2.951933 2.477507 3.692414 2.641599 2.392438 17 O 2.298598 3.210304 3.704238 3.681025 3.973468 18 H 3.044901 3.836556 4.582887 4.469618 4.610523 11 12 13 14 15 11 H 0.000000 12 H 1.785023 0.000000 13 N 2.141474 2.135794 0.000000 14 C 2.704526 3.444750 1.558072 0.000000 15 H 2.383917 3.634950 2.123909 1.096053 0.000000 16 H 2.984360 3.641067 2.127917 1.096030 1.799825 17 O 3.969727 4.467076 2.339564 1.412656 2.128228 18 H 4.691992 5.337281 3.246995 2.016761 2.575281 16 17 18 16 H 0.000000 17 O 2.129144 0.000000 18 H 2.412385 0.999745 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4875048 2.7010265 2.6978897 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 78 basis functions, 126 primitive gaussians, 78 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 283.7037623716 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not 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 and R2 ints in memory in canonical form, NReq=10579466. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -287.805839172 A.U. after 10 cycles Convg = 0.8770D-08 -V/T = 2.0096 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019752 -0.000006282 0.004433463 2 1 -0.000061402 -0.000009571 -0.000843740 3 1 -0.000182249 -0.000391861 -0.000779682 4 1 -0.000446346 -0.000258025 -0.000535645 5 6 -0.002960617 -0.001107850 0.003428279 6 1 0.000615216 0.000139189 -0.000814681 7 1 0.000666612 0.000302224 -0.000487724 8 1 0.000816398 -0.000347481 -0.000045004 9 6 -0.000370369 -0.002117004 0.002347142 10 1 -0.000257334 0.000569315 -0.000278478 11 1 0.000003903 0.000641906 -0.000197614 12 1 -0.000322018 0.000433165 0.000255646 13 7 0.003324654 0.003948347 -0.009201851 14 6 -0.000378166 -0.009634669 0.003999420 15 1 0.000007489 0.002472574 -0.000549718 16 1 -0.000326588 0.001764264 -0.000890705 17 8 -0.000321195 0.007559597 -0.004373286 18 1 0.000172261 -0.003957839 0.004534179 ------------------------------------------------------------------- Cartesian Forces: Max 0.009634669 RMS 0.002724487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005970830 RMS 0.001139163 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 -- RFO/linear search Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 22 23 24 25 26 27 28 29 20 ITU= 0 0 0 0 0 1 -1 -1 -1 1 1 0 0 0 0 0 1 1 1 1 ITU= 1 1 0 0 1 0 -1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00797058 RMS(Int)= 0.00019966 Iteration 2 RMS(Cart)= 0.00014669 RMS(Int)= 0.00006600 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00006600 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06301 -0.00007 0.00000 -0.00058 -0.00058 2.06243 R2 2.05723 -0.00019 0.00000 -0.00161 -0.00161 2.05562 R3 2.06160 -0.00014 0.00000 -0.00114 -0.00114 2.06046 R4 2.88393 0.00139 0.00000 0.01163 0.01163 2.89556 R5 2.05554 -0.00003 0.00000 -0.00025 -0.00025 2.05529 R6 2.06250 0.00003 0.00000 0.00028 0.00028 2.06278 R7 2.06172 -0.00014 0.00000 -0.00118 -0.00118 2.06054 R8 2.88395 0.00086 0.00000 0.00720 0.00720 2.89115 R9 2.06207 0.00009 0.00000 0.00073 0.00073 2.06280 R10 2.06235 0.00004 0.00000 0.00031 0.00031 2.06266 R11 2.06179 0.00007 0.00000 0.00056 0.00056 2.06235 R12 2.87450 -0.00008 0.00000 -0.00071 -0.00071 2.87379 R13 2.94433 -0.00336 0.00000 -0.02818 -0.02818 2.91615 R14 2.07124 -0.00011 0.00000 -0.00095 -0.00095 2.07029 R15 2.07120 -0.00005 0.00000 -0.00044 -0.00044 2.07075 R16 2.66953 0.00323 0.00000 0.02705 0.02705 2.69658 R17 1.88924 -0.00597 0.00000 -0.05000 -0.05000 1.83924 A1 1.92861 0.00067 0.00000 0.00558 0.00554 1.93415 A2 1.91976 0.00092 0.00000 0.00769 0.00767 1.92743 A3 1.89494 -0.00077 0.00000 -0.00647 -0.00649 1.88844 A4 1.94471 0.00075 0.00000 0.00632 0.00628 1.95099 A5 1.87842 -0.00103 0.00000 -0.00859 -0.00862 1.86980 A6 1.89600 -0.00065 0.00000 -0.00545 -0.00547 1.89052 A7 1.93603 0.00031 0.00000 0.00261 0.00257 1.93860 A8 1.93879 0.00106 0.00000 0.00891 0.00890 1.94769 A9 1.87290 -0.00064 0.00000 -0.00536 -0.00538 1.86752 A10 1.92170 0.00084 0.00000 0.00707 0.00704 1.92873 A11 1.89714 -0.00092 0.00000 -0.00774 -0.00777 1.88937 A12 1.89574 -0.00077 0.00000 -0.00644 -0.00646 1.88929 A13 1.93007 0.00056 0.00000 0.00472 0.00469 1.93477 A14 1.91660 0.00068 0.00000 0.00570 0.00568 1.92228 A15 1.90368 -0.00076 0.00000 -0.00636 -0.00638 1.89730 A16 1.91556 0.00070 0.00000 0.00583 0.00582 1.92138 A17 1.90245 -0.00067 0.00000 -0.00561 -0.00563 1.89682 A18 1.89502 -0.00055 0.00000 -0.00462 -0.00463 1.89039 A19 1.92422 -0.00062 0.00000 -0.00518 -0.00521 1.91901 A20 1.93786 -0.00031 0.00000 -0.00261 -0.00265 1.93521 A21 1.88463 0.00026 0.00000 0.00217 0.00218 1.88681 A22 1.93896 -0.00054 0.00000 -0.00449 -0.00453 1.93443 A23 1.88854 0.00066 0.00000 0.00549 0.00550 1.89403 A24 1.88776 0.00063 0.00000 0.00528 0.00529 1.89304 A25 1.83202 0.00240 0.00000 0.02008 0.01986 1.85187 A26 1.83720 0.00232 0.00000 0.01943 0.01919 1.85639 A27 1.81173 0.00183 0.00000 0.01533 0.01516 1.82689 A28 1.92652 -0.00082 0.00000 -0.00687 -0.00722 1.91930 A29 2.01559 -0.00272 0.00000 -0.02280 -0.02297 1.99262 A30 2.01702 -0.00170 0.00000 -0.01427 -0.01450 2.00251 A31 4.18714 0.00087 0.00000 0.00730 0.00730 4.19444 A32 2.39071 -0.00054 0.00000 -0.00448 -0.00448 2.38623 D1 3.07446 -0.00045 0.00000 -0.00376 -0.00376 3.07070 D2 0.91791 0.00089 0.00000 0.00747 0.00746 0.92536 D3 -1.14883 0.00015 0.00000 0.00122 0.00121 -1.14762 D4 -1.12077 -0.00067 0.00000 -0.00558 -0.00557 -1.12634 D5 3.00587 0.00067 0.00000 0.00564 0.00564 3.01151 D6 0.93913 -0.00007 0.00000 -0.00060 -0.00060 0.93853 D7 0.98704 -0.00073 0.00000 -0.00611 -0.00610 0.98094 D8 -1.16950 0.00061 0.00000 0.00511 0.00512 -1.16439 D9 3.04694 -0.00014 0.00000 -0.00113 -0.00113 3.04582 D10 1.10755 0.00084 0.00000 0.00705 0.00703 1.11457 D11 -3.01973 -0.00037 0.00000 -0.00309 -0.00309 -3.02282 D12 -0.94995 0.00049 0.00000 0.00412 0.00411 -0.94584 D13 -3.08074 0.00033 0.00000 0.00280 0.00279 -3.07795 D14 -0.92483 -0.00088 0.00000 -0.00734 -0.00733 -0.93216 D15 1.14494 -0.00002 0.00000 -0.00013 -0.00013 1.14482 D16 -0.98986 0.00037 0.00000 0.00306 0.00305 -0.98681 D17 1.16605 -0.00085 0.00000 -0.00708 -0.00707 1.15898 D18 -3.04736 0.00002 0.00000 0.00013 0.00014 -3.04722 D19 -3.12426 -0.00058 0.00000 -0.00488 -0.00488 -3.12914 D20 1.01083 0.00082 0.00000 0.00683 0.00682 1.01766 D21 -1.05941 -0.00006 0.00000 -0.00051 -0.00051 -1.05992 D22 -1.01534 -0.00076 0.00000 -0.00640 -0.00639 -1.02173 D23 3.11976 0.00063 0.00000 0.00531 0.00531 3.12506 D24 1.04951 -0.00024 0.00000 -0.00203 -0.00202 1.04749 D25 1.07081 -0.00064 0.00000 -0.00533 -0.00533 1.06548 D26 -1.07728 0.00076 0.00000 0.00638 0.00637 -1.07091 D27 3.13565 -0.00011 0.00000 -0.00096 -0.00096 3.13469 D28 1.07890 -0.00048 0.00000 -0.00403 -0.00408 1.07482 D29 3.11269 0.00066 0.00000 0.00551 0.00555 3.11824 D30 -1.04381 0.00066 0.00000 0.00551 0.00553 -1.03828 D31 -3.12163 -0.00071 0.00000 -0.00593 -0.00598 -3.12762 D32 -1.08784 0.00043 0.00000 0.00361 0.00364 -1.08420 D33 1.03885 0.00043 0.00000 0.00361 0.00362 1.04247 D34 -1.01959 -0.00061 0.00000 -0.00513 -0.00518 -1.02477 D35 1.01420 0.00053 0.00000 0.00441 0.00445 1.01865 D36 3.14088 0.00053 0.00000 0.00441 0.00443 -3.13787 Item Value Threshold Converged? Maximum Force 0.005971 0.000450 NO RMS Force 0.001139 0.000300 NO Maximum Displacement 0.026967 0.001800 NO RMS Displacement 0.007948 0.001200 NO Predicted change in Energy=-4.653388D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.409833 -2.903434 1.321136 2 1 0 4.499020 -2.972463 1.327097 3 1 0 3.088481 -1.865073 1.278503 4 1 0 2.990842 -3.421560 2.184186 5 6 0 1.363998 -3.603623 0.051243 6 1 0 1.035459 -2.567458 0.014861 7 1 0 1.027615 -4.153198 -0.829863 8 1 0 1.027617 -4.099513 0.962227 9 6 0 3.449068 -4.998864 -0.067786 10 1 0 3.070417 -5.447704 -0.987965 11 1 0 4.539194 -4.945526 -0.081441 12 1 0 3.112730 -5.573739 0.796759 13 7 0 2.893849 -3.588104 0.051166 14 6 0 3.375672 -2.769137 -1.164764 15 1 0 4.470480 -2.795928 -1.134660 16 1 0 3.012805 -3.295385 -2.054798 17 8 0 2.817463 -1.470408 -0.969951 18 1 0 2.861247 -0.927140 -1.776319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091389 0.000000 3 H 1.087786 1.793961 0.000000 4 H 1.090350 1.791896 1.803454 0.000000 5 C 2.507655 3.443041 2.739081 2.688721 0.000000 6 H 2.730730 3.725889 2.510983 3.042858 1.087611 7 H 3.444368 4.254088 3.732009 3.670702 1.091574 8 H 2.689679 3.667971 3.056127 2.409784 1.090390 9 C 2.514254 2.674771 3.429747 2.787336 2.511649 10 H 3.452602 3.677939 4.239392 3.764855 2.718907 11 H 2.722649 2.424576 3.666497 3.138938 3.449663 12 H 2.737475 2.994945 3.739902 2.563530 2.737739 13 N 1.532266 2.140932 2.124400 2.141710 1.529930 14 C 2.489760 2.740917 2.620947 3.433543 2.494369 15 H 2.677212 2.468244 2.932536 3.687205 3.421837 16 H 3.421723 3.708144 3.628004 4.240919 2.692394 17 O 2.766504 3.218732 2.298860 3.712901 2.775970 18 H 3.714957 4.061630 3.203637 4.682363 3.570056 6 7 8 9 10 6 H 0.000000 7 H 1.796717 0.000000 8 H 1.801321 1.792894 0.000000 9 C 3.426962 2.675695 2.780860 0.000000 10 H 3.666405 2.423588 3.129520 1.091587 0.000000 11 H 4.235638 3.676833 3.759807 1.091515 1.797574 12 H 3.736863 3.001923 2.558988 1.091349 1.789669 13 N 2.120530 2.139713 2.138783 1.520744 2.137541 14 C 2.628456 2.746117 3.436183 2.486047 2.701696 15 H 3.629458 3.713274 4.236694 2.652250 3.002267 16 H 2.953517 2.485416 3.700005 2.653372 2.402900 17 O 2.312771 3.228087 3.721432 3.696327 3.985373 18 H 3.038497 3.829548 4.574471 4.454610 4.593555 11 12 13 14 15 11 H 0.000000 12 H 1.789046 0.000000 13 N 2.137133 2.132267 0.000000 14 C 2.695189 3.432566 1.543161 0.000000 15 H 2.394736 3.645558 2.125910 1.095550 0.000000 16 H 2.991148 3.651337 2.129535 1.095796 1.794694 17 O 3.978725 4.477251 2.352265 1.426971 2.125229 18 H 4.672851 5.317410 3.228233 2.007880 2.548279 16 17 18 16 H 0.000000 17 O 2.132040 0.000000 18 H 2.389373 0.973286 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4900855 2.6901864 2.6880556 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 78 basis functions, 126 primitive gaussians, 78 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 283.5579502304 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not 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 and R2 ints in memory in canonical form, NReq=10579466. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -287.805834997 A.U. after 10 cycles Convg = 0.9776D-08 -V/T = 2.0095 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000861268 -0.001306976 0.001071608 2 1 -0.000006399 0.000290470 -0.000141436 3 1 0.000102399 0.000324192 -0.000129607 4 1 -0.000108486 -0.000005564 -0.000047089 5 6 -0.000197540 -0.000662942 0.002054355 6 1 -0.000007471 0.000113207 -0.000574553 7 1 -0.000132438 0.000359928 -0.000022612 8 1 -0.000079675 -0.000179841 -0.000149806 9 6 -0.000333472 -0.001122505 0.001759075 10 1 0.000334126 -0.000118699 0.000194585 11 1 -0.000148553 -0.000294760 -0.000234932 12 1 0.000142827 0.000076143 -0.000307755 13 7 0.001372403 0.004695558 -0.004665914 14 6 -0.000062072 0.001710079 -0.001667324 15 1 0.000117853 0.000635724 0.000923871 16 1 -0.001117483 0.000388399 0.000149129 17 8 -0.000221675 -0.013831399 0.016665363 18 1 0.001206923 0.008928986 -0.014876958 ------------------------------------------------------------------- Cartesian Forces: Max 0.016665363 RMS 0.003943388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.017363025 RMS 0.002079492 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 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 22 23 24 25 26 27 28 29 30 20 ITU= 0 0 0 0 0 0 1 -1 -1 -1 1 1 0 0 0 0 0 1 1 1 ITU= 1 1 1 0 0 1 0 -1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00498120 RMS(Int)= 0.00005153 Iteration 2 RMS(Cart)= 0.00002869 RMS(Int)= 0.00000417 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000417 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06243 -0.00003 0.00000 -0.00007 -0.00007 2.06235 R2 2.05562 0.00039 0.00000 0.00113 0.00113 2.05674 R3 2.06046 0.00001 0.00000 0.00002 0.00002 2.06048 R4 2.89556 0.00007 0.00000 0.00020 0.00020 2.89577 R5 2.05529 0.00013 0.00000 0.00037 0.00037 2.05566 R6 2.06278 -0.00012 0.00000 -0.00035 -0.00035 2.06243 R7 2.06054 -0.00002 0.00000 -0.00005 -0.00005 2.06049 R8 2.89115 0.00042 0.00000 0.00121 0.00121 2.89236 R9 2.06280 -0.00023 0.00000 -0.00067 -0.00067 2.06214 R10 2.06266 -0.00016 0.00000 -0.00046 -0.00046 2.06221 R11 2.06235 -0.00033 0.00000 -0.00095 -0.00095 2.06140 R12 2.87379 0.00124 0.00000 0.00358 0.00358 2.87737 R13 2.91615 -0.00214 0.00000 -0.00617 -0.00617 2.90998 R14 2.07029 0.00013 0.00000 0.00036 0.00036 2.07065 R15 2.07075 0.00006 0.00000 0.00018 0.00018 2.07093 R16 2.69658 -0.00471 0.00000 -0.01356 -0.01356 2.68302 R17 1.83924 0.01736 0.00000 0.05000 0.05000 1.88924 A1 1.93415 -0.00017 0.00000 -0.00048 -0.00048 1.93367 A2 1.92743 0.00015 0.00000 0.00042 0.00042 1.92785 A3 1.88844 0.00003 0.00000 0.00010 0.00010 1.88854 A4 1.95099 0.00007 0.00000 0.00021 0.00021 1.95121 A5 1.86980 -0.00002 0.00000 -0.00007 -0.00007 1.86973 A6 1.89052 -0.00007 0.00000 -0.00020 -0.00020 1.89032 A7 1.93860 -0.00033 0.00000 -0.00094 -0.00094 1.93766 A8 1.94769 0.00020 0.00000 0.00057 0.00057 1.94826 A9 1.86752 -0.00012 0.00000 -0.00036 -0.00036 1.86716 A10 1.92873 -0.00011 0.00000 -0.00032 -0.00032 1.92841 A11 1.88937 0.00016 0.00000 0.00046 0.00045 1.88983 A12 1.88929 0.00022 0.00000 0.00065 0.00065 1.88994 A13 1.93477 -0.00041 0.00000 -0.00119 -0.00119 1.93357 A14 1.92228 -0.00018 0.00000 -0.00053 -0.00053 1.92175 A15 1.89730 0.00034 0.00000 0.00099 0.00099 1.89829 A16 1.92138 -0.00015 0.00000 -0.00043 -0.00043 1.92095 A17 1.89682 0.00035 0.00000 0.00101 0.00101 1.89783 A18 1.89039 0.00008 0.00000 0.00023 0.00023 1.89062 A19 1.91901 -0.00045 0.00000 -0.00130 -0.00130 1.91771 A20 1.93521 -0.00036 0.00000 -0.00103 -0.00103 1.93418 A21 1.88681 0.00021 0.00000 0.00061 0.00061 1.88742 A22 1.93443 -0.00014 0.00000 -0.00041 -0.00041 1.93402 A23 1.89403 0.00013 0.00000 0.00038 0.00038 1.89442 A24 1.89304 0.00064 0.00000 0.00184 0.00184 1.89489 A25 1.85187 0.00011 0.00000 0.00033 0.00031 1.85219 A26 1.85639 0.00042 0.00000 0.00122 0.00121 1.85760 A27 1.82689 -0.00462 0.00000 -0.01330 -0.01332 1.81357 A28 1.91930 0.00111 0.00000 0.00321 0.00320 1.92250 A29 1.99262 0.00116 0.00000 0.00334 0.00331 1.99593 A30 2.00251 0.00132 0.00000 0.00379 0.00377 2.00629 A31 4.19444 0.00127 0.00000 0.00365 0.00365 4.19809 A32 2.38623 -0.00058 0.00000 -0.00167 -0.00167 2.38456 D1 3.07070 -0.00013 0.00000 -0.00038 -0.00038 3.07032 D2 0.92536 0.00060 0.00000 0.00173 0.00173 0.92709 D3 -1.14762 -0.00010 0.00000 -0.00029 -0.00029 -1.14791 D4 -1.12634 -0.00032 0.00000 -0.00093 -0.00093 -1.12727 D5 3.01151 0.00041 0.00000 0.00118 0.00118 3.01269 D6 0.93853 -0.00029 0.00000 -0.00084 -0.00084 0.93769 D7 0.98094 -0.00029 0.00000 -0.00083 -0.00083 0.98012 D8 -1.16439 0.00045 0.00000 0.00128 0.00128 -1.16311 D9 3.04582 -0.00026 0.00000 -0.00074 -0.00074 3.04508 D10 1.11457 0.00054 0.00000 0.00155 0.00155 1.11612 D11 -3.02282 -0.00032 0.00000 -0.00093 -0.00093 -3.02375 D12 -0.94584 0.00046 0.00000 0.00133 0.00133 -0.94451 D13 -3.07795 0.00017 0.00000 0.00048 0.00048 -3.07748 D14 -0.93216 -0.00069 0.00000 -0.00200 -0.00200 -0.93416 D15 1.14482 0.00009 0.00000 0.00026 0.00026 1.14507 D16 -0.98681 0.00025 0.00000 0.00072 0.00072 -0.98609 D17 1.15898 -0.00061 0.00000 -0.00176 -0.00176 1.15723 D18 -3.04722 0.00017 0.00000 0.00049 0.00049 -3.04673 D19 -3.12914 -0.00043 0.00000 -0.00125 -0.00125 -3.13039 D20 1.01766 0.00049 0.00000 0.00140 0.00140 1.01906 D21 -1.05992 0.00001 0.00000 0.00003 0.00003 -1.05990 D22 -1.02173 -0.00052 0.00000 -0.00150 -0.00150 -1.02323 D23 3.12506 0.00040 0.00000 0.00115 0.00115 3.12621 D24 1.04749 -0.00008 0.00000 -0.00023 -0.00023 1.04726 D25 1.06548 -0.00045 0.00000 -0.00131 -0.00131 1.06417 D26 -1.07091 0.00047 0.00000 0.00134 0.00134 -1.06957 D27 3.13469 -0.00001 0.00000 -0.00003 -0.00003 3.13466 D28 1.07482 -0.00057 0.00000 -0.00165 -0.00164 1.07318 D29 3.11824 0.00096 0.00000 0.00276 0.00275 3.12099 D30 -1.03828 0.00033 0.00000 0.00096 0.00095 -1.03733 D31 -3.12762 -0.00092 0.00000 -0.00263 -0.00263 -3.13024 D32 -1.08420 0.00061 0.00000 0.00177 0.00177 -1.08243 D33 1.04247 -0.00001 0.00000 -0.00003 -0.00003 1.04243 D34 -1.02477 -0.00063 0.00000 -0.00182 -0.00182 -1.02659 D35 1.01865 0.00090 0.00000 0.00258 0.00258 1.02123 D36 -3.13787 0.00027 0.00000 0.00078 0.00078 -3.13710 Item Value Threshold Converged? Maximum Force 0.017363 0.000450 NO RMS Force 0.002079 0.000300 NO Maximum Displacement 0.028902 0.001800 NO RMS Displacement 0.004980 0.001200 NO Predicted change in Energy=-1.062137D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.410324 -2.902511 1.319337 2 1 0 4.499460 -2.971642 1.326200 3 1 0 3.089431 -1.863404 1.276199 4 1 0 2.990138 -3.420515 2.181894 5 6 0 1.364659 -3.601891 0.049766 6 1 0 1.036870 -2.565329 0.012166 7 1 0 1.027127 -4.151384 -0.830722 8 1 0 1.027905 -4.097060 0.960972 9 6 0 3.449801 -5.000294 -0.067387 10 1 0 3.072050 -5.451146 -0.986534 11 1 0 4.539793 -4.949113 -0.080687 12 1 0 3.112612 -5.573247 0.797469 13 7 0 2.895156 -3.587040 0.048829 14 6 0 3.376201 -2.770132 -1.164653 15 1 0 4.471216 -2.795158 -1.133544 16 1 0 3.011740 -3.294279 -2.055391 17 8 0 2.813661 -1.483560 -0.954656 18 1 0 2.857647 -0.920551 -1.779627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091350 0.000000 3 H 1.088382 1.794122 0.000000 4 H 1.090361 1.792136 1.804088 0.000000 5 C 2.507128 3.442888 2.738853 2.687200 0.000000 6 H 2.730508 3.725763 2.510675 3.042091 1.087806 7 H 3.444135 4.254551 3.731898 3.669255 1.091389 8 H 2.689106 3.667650 3.055892 2.408053 1.090363 9 C 2.515006 2.675687 3.431496 2.786800 2.513379 10 H 3.453550 3.678883 4.241716 3.764187 2.721919 11 H 2.724766 2.427211 3.669644 3.139636 3.451594 12 H 2.737483 2.995205 3.740676 2.562399 2.738731 13 N 1.532373 2.141071 2.124876 2.141662 1.530570 14 C 2.487749 2.739830 2.619570 3.430950 2.492576 15 H 2.674630 2.466230 2.929907 3.684670 3.420780 16 H 3.420693 3.708445 3.626697 4.239220 2.690574 17 O 2.745993 3.202908 2.279703 3.690648 2.756048 18 H 3.719838 4.068008 3.206364 4.686258 3.572853 6 7 8 9 10 6 H 0.000000 7 H 1.796142 0.000000 8 H 1.801809 1.792518 0.000000 9 C 3.428939 2.678185 2.781894 0.000000 10 H 3.669782 2.428038 3.131271 1.091235 0.000000 11 H 4.238103 3.679368 3.760905 1.091274 1.796348 12 H 3.738045 3.003656 2.559662 1.090847 1.788636 13 N 2.120959 2.140474 2.139802 1.522637 2.139664 14 C 2.626655 2.745454 3.434168 2.486570 2.704084 15 H 3.627700 3.713866 4.235368 2.653791 3.005587 16 H 2.950639 2.484579 3.698446 2.656039 2.407938 17 O 2.293895 3.213153 3.699857 3.682301 3.976119 18 H 3.038263 3.832689 4.577013 4.463935 4.604482 11 12 13 14 15 11 H 0.000000 12 H 1.788168 0.000000 13 N 2.139357 2.133722 0.000000 14 C 2.697571 3.431742 1.539896 0.000000 15 H 2.398486 3.645874 2.123452 1.095743 0.000000 16 H 2.995476 3.652763 2.127685 1.095891 1.796940 17 O 3.969057 4.459244 2.332006 1.419795 2.121268 18 H 4.684583 5.324848 3.233391 2.016938 2.556399 16 17 18 16 H 0.000000 17 O 2.128276 0.000000 18 H 2.394656 0.999745 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4922083 2.7057377 2.7040881 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 78 basis functions, 126 primitive gaussians, 78 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 283.8637010795 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not 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 and R2 ints in memory in canonical form, NReq=10579466. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -287.806184559 A.U. after 10 cycles Convg = 0.7968D-08 -V/T = 2.0096 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000918189 -0.000968046 0.001200215 2 1 0.000032565 0.000224129 -0.000135212 3 1 0.000217364 -0.000215616 -0.000012160 4 1 -0.000053956 -0.000003422 -0.000068808 5 6 -0.000231712 -0.000617705 0.002035251 6 1 0.000049001 -0.000177251 -0.000418317 7 1 -0.000060532 0.000216340 -0.000155689 8 1 0.000025531 -0.000178212 -0.000126359 9 6 -0.000615432 -0.000519773 0.001862295 10 1 0.000101820 -0.000013955 -0.000056489 11 1 0.000009567 -0.000028954 -0.000187095 12 1 0.000007589 -0.000027092 -0.000020221 13 7 0.001464168 0.001261312 -0.003305990 14 6 0.001114352 -0.001881196 -0.001136386 15 1 0.000143321 0.000500659 0.000489542 16 1 -0.000830586 0.000363811 0.000064333 17 8 -0.000493926 0.005595545 -0.004730075 18 1 0.000039055 -0.003530575 0.004701165 ------------------------------------------------------------------- Cartesian Forces: Max 0.005595545 RMS 0.001509463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005866570 RMS 0.000757229 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 22 23 24 25 26 27 28 29 30 31 20 ITU= 0 0 0 0 0 0 0 1 -1 -1 -1 1 1 0 0 0 0 0 1 1 ITU= 1 1 1 1 0 0 1 0 -1 1 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.86606. Iteration 1 RMS(Cart)= 0.01016650 RMS(Int)= 0.00006727 Iteration 2 RMS(Cart)= 0.00007756 RMS(Int)= 0.00000234 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000234 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06235 0.00002 0.00030 0.00000 0.00030 2.06265 R2 2.05674 -0.00020 -0.00058 0.00000 -0.00058 2.05616 R3 2.06048 -0.00003 -0.00022 0.00000 -0.00022 2.06026 R4 2.89577 0.00015 -0.00001 0.00000 -0.00001 2.89576 R5 2.05566 -0.00017 -0.00006 0.00000 -0.00006 2.05559 R6 2.06243 0.00004 0.00047 0.00000 0.00047 2.06290 R7 2.06049 -0.00003 -0.00031 0.00000 -0.00031 2.06017 R8 2.89236 0.00023 0.00027 0.00000 0.00027 2.89263 R9 2.06214 0.00002 0.00034 0.00000 0.00034 2.06248 R10 2.06221 0.00001 0.00020 0.00000 0.00020 2.06241 R11 2.06140 -0.00001 -0.00007 0.00000 -0.00007 2.06133 R12 2.87737 0.00025 -0.00002 0.00000 -0.00002 2.87735 R13 2.90998 0.00104 0.00063 0.00000 0.00063 2.91061 R14 2.07065 0.00014 -0.00102 0.00000 -0.00102 2.06963 R15 2.07093 0.00005 -0.00113 0.00000 -0.00113 2.06980 R16 2.68302 0.00197 0.00587 0.00000 0.00587 2.68890 R17 1.88924 -0.00587 -0.01514 0.00000 -0.01514 1.87410 A1 1.93367 -0.00011 -0.00262 0.00000 -0.00262 1.93105 A2 1.92785 0.00013 0.00092 0.00000 0.00092 1.92877 A3 1.88854 0.00000 0.00084 0.00000 0.00084 1.88938 A4 1.95121 0.00002 0.00034 0.00000 0.00034 1.95155 A5 1.86973 0.00003 0.00111 0.00000 0.00111 1.87085 A6 1.89032 -0.00007 -0.00051 0.00000 -0.00051 1.88981 A7 1.93766 -0.00022 -0.00366 0.00000 -0.00366 1.93399 A8 1.94826 0.00019 0.00251 0.00000 0.00251 1.95076 A9 1.86716 -0.00001 -0.00028 0.00000 -0.00028 1.86688 A10 1.92841 0.00000 -0.00033 0.00000 -0.00033 1.92808 A11 1.88983 0.00000 0.00050 0.00000 0.00050 1.89033 A12 1.88994 0.00005 0.00135 0.00000 0.00135 1.89129 A13 1.93357 -0.00013 -0.00238 0.00000 -0.00238 1.93119 A14 1.92175 -0.00002 -0.00007 0.00000 -0.00007 1.92167 A15 1.89829 0.00003 0.00096 0.00000 0.00096 1.89925 A16 1.92095 0.00002 0.00061 0.00000 0.00061 1.92156 A17 1.89783 0.00003 0.00079 0.00000 0.00079 1.89862 A18 1.89062 0.00007 0.00017 0.00000 0.00017 1.89078 A19 1.91771 -0.00041 -0.00684 0.00000 -0.00683 1.91088 A20 1.93418 -0.00043 -0.00689 0.00000 -0.00688 1.92730 A21 1.88742 0.00040 0.00646 0.00000 0.00646 1.89388 A22 1.93402 -0.00029 -0.00466 0.00000 -0.00465 1.92937 A23 1.89442 0.00032 0.00429 0.00000 0.00429 1.89871 A24 1.89489 0.00046 0.00821 0.00000 0.00821 1.90309 A25 1.85219 -0.00029 -0.00078 0.00000 -0.00078 1.85141 A26 1.85760 -0.00027 -0.00151 0.00000 -0.00151 1.85610 A27 1.81357 0.00130 0.00010 0.00000 0.00010 1.81367 A28 1.92250 0.00056 0.01028 0.00000 0.01028 1.93279 A29 1.99593 -0.00068 -0.00372 0.00000 -0.00372 1.99221 A30 2.00629 -0.00053 -0.00481 0.00000 -0.00481 2.00148 A31 4.19809 0.00026 0.00255 0.00000 0.00255 4.20064 A32 2.38456 -0.00031 -0.01562 0.00000 -0.01562 2.36894 D1 3.07032 -0.00033 0.00429 0.00000 0.00429 3.07461 D2 0.92709 0.00060 0.01928 0.00000 0.01928 0.94638 D3 -1.14791 0.00005 0.00935 0.00000 0.00935 -1.13856 D4 -1.12727 -0.00044 0.00226 0.00000 0.00226 -1.12501 D5 3.01269 0.00049 0.01725 0.00000 0.01725 3.02994 D6 0.93769 -0.00006 0.00731 0.00000 0.00731 0.94500 D7 0.98012 -0.00044 0.00301 0.00000 0.00301 0.98313 D8 -1.16311 0.00050 0.01800 0.00000 0.01800 -1.14511 D9 3.04508 -0.00005 0.00807 0.00000 0.00807 3.05314 D10 1.11612 0.00065 0.00728 0.00000 0.00728 1.12340 D11 -3.02375 -0.00037 -0.00905 0.00000 -0.00905 -3.03279 D12 -0.94451 0.00021 0.00090 0.00000 0.00090 -0.94362 D13 -3.07748 0.00037 0.00306 0.00000 0.00306 -3.07442 D14 -0.93416 -0.00065 -0.01327 0.00000 -0.01327 -0.94743 D15 1.14507 -0.00006 -0.00333 0.00000 -0.00333 1.14175 D16 -0.98609 0.00040 0.00372 0.00000 0.00372 -0.98237 D17 1.15723 -0.00062 -0.01261 0.00000 -0.01261 1.14462 D18 -3.04673 -0.00004 -0.00267 0.00000 -0.00267 -3.04939 D19 -3.13039 -0.00047 -0.00859 0.00000 -0.00859 -3.13898 D20 1.01906 0.00054 0.00786 0.00000 0.00786 1.02691 D21 -1.05990 0.00004 0.00027 0.00000 0.00027 -1.05962 D22 -1.02323 -0.00059 -0.01043 0.00000 -0.01043 -1.03367 D23 3.12621 0.00043 0.00601 0.00000 0.00602 3.13223 D24 1.04726 -0.00008 -0.00157 0.00000 -0.00157 1.04569 D25 1.06417 -0.00051 -0.00915 0.00000 -0.00915 1.05502 D26 -1.06957 0.00050 0.00730 0.00000 0.00730 -1.06227 D27 3.13466 0.00000 -0.00029 0.00000 -0.00029 3.13438 D28 1.07318 -0.00008 0.00705 0.00000 0.00705 1.08023 D29 3.12099 0.00030 0.01775 0.00000 0.01775 3.13874 D30 -1.03733 0.00021 0.01159 0.00000 0.01159 -1.02574 D31 -3.13024 -0.00016 0.00498 0.00000 0.00498 -3.12527 D32 -1.08243 0.00021 0.01568 0.00000 0.01568 -1.06675 D33 1.04243 0.00012 0.00952 0.00000 0.00952 1.05195 D34 -1.02659 -0.00005 0.00677 0.00000 0.00677 -1.01982 D35 1.02123 0.00032 0.01747 0.00000 0.01747 1.03870 D36 -3.13710 0.00023 0.01131 0.00000 0.01131 -3.12578 Item Value Threshold Converged? Maximum Force 0.005867 0.000450 NO RMS Force 0.000757 0.000300 NO Maximum Displacement 0.045546 0.001800 NO RMS Displacement 0.010163 0.001200 NO Predicted change in Energy=-1.966002D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.406506 -2.904077 1.316810 2 1 0 4.496493 -2.961378 1.322653 3 1 0 3.077088 -1.867667 1.281575 4 1 0 2.991620 -3.432095 2.175703 5 6 0 1.366361 -3.605474 0.051140 6 1 0 1.034791 -2.570147 0.013574 7 1 0 1.025578 -4.154010 -0.829001 8 1 0 1.034976 -4.103353 0.962637 9 6 0 3.449731 -4.999784 -0.062063 10 1 0 3.073407 -5.458266 -0.978231 11 1 0 4.539933 -4.950976 -0.075806 12 1 0 3.110786 -5.565406 0.806873 13 7 0 2.896908 -3.584887 0.042069 14 6 0 3.374828 -2.768023 -1.173100 15 1 0 4.469332 -2.796340 -1.146117 16 1 0 2.995201 -3.285236 -2.060814 17 8 0 2.820500 -1.475631 -0.956077 18 1 0 2.881749 -0.915507 -1.772192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091508 0.000000 3 H 1.088074 1.792373 0.000000 4 H 1.090244 1.792739 1.803942 0.000000 5 C 2.501215 3.439380 2.731398 2.680541 0.000000 6 H 2.726714 3.721577 2.504453 3.040878 1.087773 7 H 3.440299 4.254320 3.727009 3.662613 1.091638 8 H 2.681019 3.662762 3.044707 2.398036 1.090197 9 C 2.509013 2.677358 3.428467 2.770399 2.509452 10 H 3.449935 3.681535 4.242540 3.749582 2.721480 11 H 2.722835 2.432299 3.672764 3.126270 3.449355 12 H 2.725832 2.994525 3.728238 2.537501 2.730474 13 N 1.532370 2.141806 2.125485 2.141194 1.530713 14 C 2.493826 2.743046 2.631486 3.435451 2.496804 15 H 2.684626 2.474429 2.948638 3.690841 3.422945 16 H 3.423858 3.715725 3.631498 4.239064 2.686265 17 O 2.747704 3.195154 2.286180 3.696631 2.768617 18 H 3.711027 4.046116 3.204725 4.683072 3.585646 6 7 8 9 10 6 H 0.000000 7 H 1.794057 0.000000 8 H 1.803176 1.792379 0.000000 9 C 3.426483 2.679560 2.772119 0.000000 10 H 3.671629 2.432479 3.123774 1.091417 0.000000 11 H 4.238201 3.681459 3.752539 1.091380 1.795108 12 H 3.729699 3.002701 2.543787 1.090808 1.788707 13 N 2.120846 2.141154 2.140805 1.522626 2.140494 14 C 2.631183 2.749244 3.437934 2.494147 2.714082 15 H 3.632095 3.715275 4.236736 2.658933 3.010423 16 H 2.942388 2.480231 3.695005 2.672317 2.429025 17 O 2.308018 3.226703 3.711400 3.689830 3.990719 18 H 3.055822 3.850049 4.588271 4.464131 4.615600 11 12 13 14 15 11 H 0.000000 12 H 1.788605 0.000000 13 N 2.140005 2.133805 0.000000 14 C 2.706808 3.437349 1.540231 0.000000 15 H 2.406867 3.650691 2.122760 1.095202 0.000000 16 H 3.016810 3.665538 2.126398 1.095292 1.802430 17 O 3.976097 4.463017 2.334758 1.422904 2.121092 18 H 4.681059 5.322180 3.227594 2.008445 2.539670 16 17 18 16 H 0.000000 17 O 2.127354 0.000000 18 H 2.389935 0.991733 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5026540 2.6984860 2.6952746 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 78 basis functions, 126 primitive gaussians, 78 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 283.7502277227 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not 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 and R2 ints in memory in canonical form, NReq=10579466. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -287.806301109 A.U. after 10 cycles Convg = 0.5943D-08 -V/T = 2.0095 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000048283 0.000007744 0.000609304 2 1 -0.000032657 0.000041620 -0.000088282 3 1 0.000082434 -0.000030982 -0.000039426 4 1 -0.000034114 -0.000027559 -0.000076082 5 6 -0.000431421 -0.000093323 0.000377620 6 1 -0.000017296 0.000002143 -0.000104925 7 1 0.000058588 0.000084610 -0.000027504 8 1 0.000081353 -0.000010179 -0.000016078 9 6 0.000031137 -0.000513240 0.000330749 10 1 0.000004248 0.000055651 -0.000008663 11 1 -0.000024182 0.000051128 -0.000032172 12 1 -0.000024313 0.000083720 -0.000022647 13 7 0.000560374 0.000538949 -0.001258955 14 6 -0.000198236 -0.000817440 0.000955844 15 1 0.000297867 0.000001140 -0.000123988 16 1 -0.000048144 -0.000047688 -0.000266884 17 8 -0.000272936 -0.000186995 0.000463790 18 1 0.000015579 0.000860698 -0.000671700 ------------------------------------------------------------------- Cartesian Forces: Max 0.001258955 RMS 0.000351319 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001038813 RMS 0.000183459 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 Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 22 23 24 25 26 27 28 29 30 20 31 32 ITU= 0 0 0 0 0 0 0 0 1 -1 -1 -1 1 1 0 0 0 0 0 1 ITU= 1 1 1 1 1 0 0 1 0 -1 1 0 Eigenvalues --- 0.00001 0.00052 0.00246 0.00330 0.00414 Eigenvalues --- 0.03735 0.04948 0.05168 0.05717 0.05821 Eigenvalues --- 0.05894 0.05917 0.06006 0.06059 0.06083 Eigenvalues --- 0.06496 0.09495 0.12524 0.13358 0.13835 Eigenvalues --- 0.14611 0.15004 0.15967 0.15986 0.15996 Eigenvalues --- 0.16005 0.16030 0.16124 0.16599 0.17077 Eigenvalues --- 0.21397 0.25138 0.28995 0.31032 0.31880 Eigenvalues --- 0.34089 0.34698 0.34793 0.34800 0.34815 Eigenvalues --- 0.34816 0.34840 0.34858 0.35013 0.36724 Eigenvalues --- 0.37251 0.44977 0.47684 Eigenvalue 1 is 1.33D-05 Eigenvector: D7 D1 D9 D3 D33 1 0.24370 0.23375 0.23282 0.22287 0.22279 A32 D36 D4 D32 D30 1 -0.22103 0.21731 0.21720 0.21139 0.20979 En-DIIS/RFO-DIIS IScMMF= 0 using points: 32 31 RFO step: Lambda=-6.26245237D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.99578 0.00422 Maximum step size ( 0.120) exceeded in Quadratic search. -- Step size scaled by 0.568 Iteration 1 RMS(Cart)= 0.03474645 RMS(Int)= 0.00225829 Iteration 2 RMS(Cart)= 0.00219152 RMS(Int)= 0.00001700 Iteration 3 RMS(Cart)= 0.00001761 RMS(Int)= 0.00000345 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000345 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06265 -0.00003 0.00000 -0.00132 -0.00132 2.06133 R2 2.05616 -0.00007 0.00000 -0.00196 -0.00196 2.05421 R3 2.06026 -0.00003 0.00000 0.00044 0.00044 2.06070 R4 2.89576 0.00030 0.00000 0.00318 0.00318 2.89894 R5 2.05559 0.00001 0.00000 -0.00327 -0.00327 2.05232 R6 2.06290 -0.00004 0.00000 -0.00135 -0.00135 2.06155 R7 2.06017 -0.00003 0.00000 0.00059 0.00059 2.06076 R8 2.89263 0.00031 0.00000 0.00570 0.00570 2.89833 R9 2.06248 -0.00002 0.00000 -0.00087 -0.00087 2.06161 R10 2.06241 -0.00002 0.00000 -0.00078 -0.00078 2.06163 R11 2.06133 -0.00006 0.00000 -0.00105 -0.00105 2.06028 R12 2.87735 0.00028 0.00000 -0.00348 -0.00348 2.87387 R13 2.91061 -0.00042 0.00000 -0.00167 -0.00167 2.90894 R14 2.06963 0.00029 0.00000 -0.00174 -0.00174 2.06789 R15 2.06980 0.00026 0.00000 -0.00168 -0.00167 2.06813 R16 2.68890 0.00070 -0.00001 0.00018 0.00017 2.68907 R17 1.87410 0.00104 0.00004 0.00010 0.00014 1.87424 A1 1.93105 0.00001 0.00001 -0.00493 -0.00492 1.92613 A2 1.92877 0.00010 0.00000 0.00186 0.00185 1.93062 A3 1.88938 -0.00007 0.00000 -0.00070 -0.00071 1.88867 A4 1.95155 0.00006 0.00000 0.00320 0.00321 1.95475 A5 1.87085 -0.00001 0.00000 0.00616 0.00617 1.87701 A6 1.88981 -0.00009 0.00000 -0.00563 -0.00563 1.88418 A7 1.93399 -0.00004 0.00001 -0.00576 -0.00575 1.92824 A8 1.95076 0.00007 -0.00001 0.00386 0.00387 1.95463 A9 1.86688 0.00005 0.00000 0.00752 0.00752 1.87440 A10 1.92808 0.00008 0.00000 0.00159 0.00158 1.92966 A11 1.89033 -0.00008 0.00000 -0.00141 -0.00141 1.88892 A12 1.89129 -0.00009 0.00000 -0.00582 -0.00582 1.88546 A13 1.93119 0.00003 0.00001 -0.00018 -0.00017 1.93102 A14 1.92167 0.00007 0.00000 -0.00045 -0.00045 1.92122 A15 1.89925 -0.00005 0.00000 0.00038 0.00038 1.89963 A16 1.92156 0.00007 0.00000 0.00037 0.00037 1.92193 A17 1.89862 -0.00005 0.00000 -0.00008 -0.00008 1.89854 A18 1.89078 -0.00008 0.00000 -0.00004 -0.00004 1.89074 A19 1.91088 -0.00008 0.00002 0.00388 0.00390 1.91478 A20 1.92730 -0.00010 0.00002 0.00191 0.00192 1.92923 A21 1.89388 0.00009 -0.00002 -0.00415 -0.00417 1.88971 A22 1.92937 -0.00003 0.00001 -0.00021 -0.00021 1.92916 A23 1.89871 0.00002 -0.00001 -0.00069 -0.00069 1.89801 A24 1.90309 0.00010 -0.00002 -0.00089 -0.00091 1.90219 A25 1.85141 0.00015 0.00000 0.00126 0.00125 1.85266 A26 1.85610 0.00010 0.00000 0.00367 0.00368 1.85977 A27 1.81367 0.00018 0.00000 -0.00997 -0.00997 1.80370 A28 1.93279 -0.00013 -0.00002 -0.00158 -0.00161 1.93117 A29 1.99221 -0.00009 0.00001 0.00274 0.00275 1.99496 A30 2.00148 -0.00014 0.00001 0.00329 0.00331 2.00479 A31 4.20064 -0.00054 -0.00001 -0.05948 -0.05949 4.14116 A32 2.36894 0.00014 0.00004 -0.10050 -0.10046 2.26847 D1 3.07461 -0.00003 -0.00001 0.03514 0.03513 3.10974 D2 0.94638 0.00011 -0.00005 0.03160 0.03155 0.97793 D3 -1.13856 0.00000 -0.00002 0.03411 0.03409 -1.10447 D4 -1.12501 -0.00007 -0.00001 0.03233 0.03233 -1.09268 D5 3.02994 0.00007 -0.00004 0.02879 0.02875 3.05869 D6 0.94500 -0.00004 -0.00002 0.03130 0.03128 0.97629 D7 0.98313 -0.00005 -0.00001 0.03652 0.03651 1.01963 D8 -1.14511 0.00009 -0.00004 0.03298 0.03293 -1.11218 D9 3.05314 -0.00003 -0.00002 0.03548 0.03546 3.08860 D10 1.12340 0.00013 -0.00002 0.01287 0.01285 1.13625 D11 -3.03279 -0.00006 0.00002 0.01769 0.01771 -3.01509 D12 -0.94362 0.00005 0.00000 0.01604 0.01604 -0.92758 D13 -3.07442 0.00007 -0.00001 0.00945 0.00944 -3.06498 D14 -0.94743 -0.00012 0.00003 0.01427 0.01430 -0.93313 D15 1.14175 -0.00001 0.00001 0.01262 0.01263 1.15438 D16 -0.98237 0.00007 -0.00001 0.00722 0.00722 -0.97516 D17 1.14462 -0.00012 0.00003 0.01204 0.01208 1.15669 D18 -3.04939 0.00000 0.00001 0.01039 0.01041 -3.03899 D19 -3.13898 -0.00009 0.00002 0.00291 0.00293 -3.13605 D20 1.02691 0.00009 -0.00002 -0.00310 -0.00312 1.02379 D21 -1.05962 0.00002 0.00000 -0.00157 -0.00158 -1.06120 D22 -1.03367 -0.00011 0.00003 0.00288 0.00291 -1.03076 D23 3.13223 0.00007 -0.00001 -0.00313 -0.00315 3.12908 D24 1.04569 0.00000 0.00000 -0.00160 -0.00160 1.04409 D25 1.05502 -0.00010 0.00002 0.00326 0.00328 1.05830 D26 -1.06227 0.00008 -0.00002 -0.00276 -0.00277 -1.06505 D27 3.13438 0.00002 0.00000 -0.00123 -0.00123 3.13315 D28 1.08023 0.00004 -0.00002 0.02892 0.02890 1.10913 D29 3.13874 0.00001 -0.00004 0.02948 0.02944 -3.11500 D30 -1.02574 -0.00001 -0.00003 0.03003 0.03000 -0.99574 D31 -3.12527 0.00001 -0.00001 0.03080 0.03079 -3.09447 D32 -1.06675 -0.00002 -0.00004 0.03136 0.03133 -1.03542 D33 1.05195 -0.00005 -0.00002 0.03191 0.03189 1.08384 D34 -1.01982 0.00005 -0.00002 0.02960 0.02958 -0.99024 D35 1.03870 0.00002 -0.00004 0.03016 0.03012 1.06881 D36 -3.12578 -0.00001 -0.00003 0.03071 0.03067 -3.09511 Item Value Threshold Converged? Maximum Force 0.001039 0.000450 NO RMS Force 0.000183 0.000300 YES Maximum Displacement 0.206116 0.001800 NO RMS Displacement 0.035328 0.001200 NO Predicted change in Energy=-1.436158D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.401474 -2.891383 1.306869 2 1 0 4.491967 -2.912166 1.290779 3 1 0 3.042407 -1.865596 1.284846 4 1 0 3.019670 -3.439398 2.168868 5 6 0 1.356499 -3.618245 0.048973 6 1 0 1.010904 -2.590439 -0.011592 7 1 0 1.021017 -4.185594 -0.820326 8 1 0 1.034382 -4.103744 0.970785 9 6 0 3.450866 -4.997915 -0.058054 10 1 0 3.074977 -5.464440 -0.969782 11 1 0 4.540262 -4.942076 -0.075618 12 1 0 3.118215 -5.560293 0.814717 13 7 0 2.889893 -3.587731 0.039311 14 6 0 3.360921 -2.775991 -1.180851 15 1 0 4.454184 -2.822683 -1.173866 16 1 0 2.958757 -3.280223 -2.065010 17 8 0 2.828575 -1.478904 -0.937787 18 1 0 2.990820 -0.881434 -1.712630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090810 0.000000 3 H 1.087039 1.787896 0.000000 4 H 1.090476 1.793509 1.805233 0.000000 5 C 2.508497 3.445547 2.727902 2.700385 0.000000 6 H 2.746585 3.730614 2.516575 3.083874 1.086043 7 H 3.444782 4.257451 3.728292 3.672425 1.090924 8 H 2.680652 3.671124 3.023261 2.412079 1.090508 9 C 2.510564 2.693249 3.432440 2.752106 2.510243 10 H 3.451139 3.692167 4.246891 3.735636 2.720196 11 H 2.722765 2.447429 3.682277 3.099671 3.450276 12 H 2.728651 3.020995 3.725260 2.518260 2.731586 13 N 1.534053 2.142242 2.130814 2.138658 1.533729 14 C 2.490725 2.721538 2.647628 3.431789 2.497912 15 H 2.695731 2.466559 2.992389 3.689450 3.424019 16 H 3.422976 3.707765 3.637266 4.237307 2.674025 17 O 2.713262 3.128517 2.266131 3.678499 2.778035 18 H 3.650467 3.924001 3.155329 4.648661 3.642031 6 7 8 9 10 6 H 0.000000 7 H 1.788484 0.000000 8 H 1.804358 1.793030 0.000000 9 C 3.428048 2.673030 2.774426 0.000000 10 H 3.665843 2.424156 3.127510 1.090956 0.000000 11 H 4.241540 3.675859 3.753525 1.090968 1.794284 12 H 3.734110 2.993560 2.547204 1.090255 1.787594 13 N 2.127859 2.142223 2.139354 1.520785 2.138822 14 C 2.631383 2.755378 3.435876 2.491126 2.711839 15 H 3.641565 3.710681 4.235054 2.642597 2.987096 16 H 2.913153 2.474625 3.687473 2.687100 2.446188 17 O 2.323203 3.256875 3.708309 3.680300 3.993273 18 H 3.119984 3.948900 4.627273 4.460346 4.643582 11 12 13 14 15 11 H 0.000000 12 H 1.788045 0.000000 13 N 2.138031 2.131756 0.000000 14 C 2.702649 3.434172 1.539346 0.000000 15 H 2.388595 3.637827 2.122287 1.094282 0.000000 16 H 3.036544 3.676544 2.127786 1.094405 1.799940 17 O 3.958127 4.451168 2.325001 1.422992 2.122281 18 H 4.644287 5.319346 3.225451 2.002277 2.490010 16 17 18 16 H 0.000000 17 O 2.128927 0.000000 18 H 2.424746 0.991805 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4964151 2.7080687 2.7053148 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 78 basis functions, 126 primitive gaussians, 78 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 283.9123584960 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not 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 and R2 ints in memory in canonical form, NReq=10579466. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -287.806178137 A.U. after 11 cycles Convg = 0.5872D-08 -V/T = 2.0095 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000924282 -0.001717813 0.001123227 2 1 0.000480116 -0.000501013 0.000001962 3 1 -0.000437015 -0.000050781 -0.000375369 4 1 0.000170563 0.000341388 0.000096195 5 6 0.001116835 -0.001628801 0.000989020 6 1 0.000466211 0.001549009 0.000566911 7 1 0.000086958 -0.000569827 -0.000264395 8 1 -0.000444694 0.000305697 -0.000279328 9 6 0.000010268 -0.000891066 0.000687857 10 1 -0.000073333 -0.000045626 -0.000329080 11 1 0.000245892 0.000017356 0.000075640 12 1 -0.000103552 -0.000244842 0.000228855 13 7 0.000452328 0.002545700 -0.002209091 14 6 -0.000602025 -0.001179855 0.002930848 15 1 0.001049088 0.000112749 -0.000106231 16 1 -0.000644253 -0.000224934 -0.000705327 17 8 -0.000463401 0.000411539 -0.001913091 18 1 -0.000385705 0.001771121 -0.000518602 ------------------------------------------------------------------- Cartesian Forces: Max 0.002930848 RMS 0.000940786 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003811923 RMS 0.000773727 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 -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 21 22 23 24 25 26 27 28 29 30 20 31 32 33 DE= 1.23D-04 DEPred=-1.44D-05 R=-8.56D+00 Trust test=-8.56D+00 RLast= 1.84D-01 DXMaxT set to 5.99D-02 ITU= -1 0 0 0 0 0 0 0 0 1 -1 -1 -1 1 1 0 0 0 0 0 ITU= 1 1 1 1 1 1 0 0 1 0 -1 1 0 Eigenvalues --- 0.00001 0.00225 0.00260 0.00355 0.00752 Eigenvalues --- 0.03839 0.04929 0.05303 0.05724 0.05833 Eigenvalues --- 0.05915 0.05959 0.06028 0.06035 0.06101 Eigenvalues --- 0.06767 0.09351 0.12055 0.13172 0.14081 Eigenvalues --- 0.14749 0.15794 0.15889 0.15988 0.16001 Eigenvalues --- 0.16005 0.16090 0.16246 0.16546 0.17852 Eigenvalues --- 0.23281 0.26276 0.28856 0.31609 0.32463 Eigenvalues --- 0.34374 0.34721 0.34802 0.34814 0.34815 Eigenvalues --- 0.34817 0.34856 0.34874 0.35234 0.36638 Eigenvalues --- 0.37295 0.45668 0.63209 Eigenvalue 1 is 1.06D-05 Eigenvector: A32 A31 D36 D30 D35 1 0.89267 0.31966 0.08540 0.08231 0.07957 D1 D7 D33 D29 D32 1 0.07898 0.07857 0.07819 0.07649 0.07236 En-DIIS/RFO-DIIS IScMMF= 0 using points: 33 32 31 RFO step: Lambda=-9.79171319D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.04729 1.10965 -0.15693 Iteration 1 RMS(Cart)= 0.04391207 RMS(Int)= 0.03585655 Iteration 2 RMS(Cart)= 0.02281276 RMS(Int)= 0.01429375 Iteration 3 RMS(Cart)= 0.01477400 RMS(Int)= 0.00075837 Iteration 4 RMS(Cart)= 0.00094889 RMS(Int)= 0.00005408 Iteration 5 RMS(Cart)= 0.00000265 RMS(Int)= 0.00005404 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005404 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06133 0.00049 0.00130 0.00172 0.00303 2.06436 R2 2.05421 -0.00009 0.00177 0.00263 0.00441 2.05861 R3 2.06070 -0.00016 -0.00045 -0.00156 -0.00202 2.05868 R4 2.89894 -0.00049 -0.00303 0.00077 -0.00226 2.89668 R5 2.05232 0.00129 0.00311 0.00433 0.00743 2.05976 R6 2.06155 0.00048 0.00136 0.00101 0.00237 2.06392 R7 2.06076 -0.00024 -0.00061 -0.00131 -0.00192 2.05884 R8 2.89833 -0.00121 -0.00539 0.00325 -0.00214 2.89619 R9 2.06161 0.00032 0.00088 0.00032 0.00120 2.06281 R10 2.06163 0.00024 0.00077 0.00060 0.00137 2.06300 R11 2.06028 0.00034 0.00098 0.00010 0.00109 2.06137 R12 2.87387 0.00107 0.00331 0.01033 0.01364 2.88750 R13 2.90894 0.00043 0.00169 -0.03646 -0.03477 2.87417 R14 2.06789 0.00104 0.00150 0.00668 0.00817 2.07607 R15 2.06813 0.00091 0.00142 0.00640 0.00782 2.07594 R16 2.68907 0.00209 0.00076 -0.00239 -0.00162 2.68744 R17 1.87424 0.00141 -0.00251 0.00092 -0.00159 1.87265 A1 1.92613 0.00056 0.00428 0.01083 0.01512 1.94125 A2 1.93062 -0.00017 -0.00162 -0.00440 -0.00604 1.92458 A3 1.88867 -0.00030 0.00081 0.00206 0.00287 1.89154 A4 1.95475 0.00005 -0.00300 -0.00498 -0.00796 1.94680 A5 1.87701 -0.00086 -0.00570 -0.01041 -0.01609 1.86093 A6 1.88418 0.00068 0.00528 0.00687 0.01215 1.89633 A7 1.92824 0.00087 0.00490 0.00964 0.01457 1.94281 A8 1.95463 -0.00003 -0.00329 -0.00610 -0.00936 1.94527 A9 1.87440 -0.00150 -0.00721 -0.01101 -0.01820 1.85620 A10 1.92966 -0.00020 -0.00156 -0.00214 -0.00375 1.92591 A11 1.88892 -0.00019 0.00142 0.00265 0.00406 1.89298 A12 1.88546 0.00100 0.00576 0.00694 0.01269 1.89815 A13 1.93102 0.00004 -0.00021 -0.00113 -0.00134 1.92968 A14 1.92122 0.00001 0.00042 -0.00055 -0.00013 1.92109 A15 1.89963 -0.00012 -0.00021 0.00109 0.00087 1.90050 A16 1.92193 -0.00004 -0.00026 -0.00140 -0.00166 1.92027 A17 1.89854 -0.00002 0.00020 0.00120 0.00140 1.89994 A18 1.89074 0.00013 0.00007 0.00089 0.00096 1.89170 A19 1.91478 -0.00042 -0.00478 -0.00669 -0.01163 1.90315 A20 1.92923 -0.00075 -0.00291 -0.00749 -0.01058 1.91864 A21 1.88971 0.00121 0.00498 0.01694 0.02197 1.91169 A22 1.92916 0.00046 -0.00053 -0.00566 -0.00632 1.92284 A23 1.89801 -0.00049 0.00133 0.00151 0.00291 1.90092 A24 1.90219 0.00001 0.00215 0.00208 0.00428 1.90647 A25 1.85266 0.00008 -0.00132 0.00635 0.00491 1.85757 A26 1.85977 -0.00082 -0.00374 -0.00518 -0.00893 1.85084 A27 1.80370 0.00381 0.00952 0.00676 0.01618 1.81988 A28 1.93117 -0.00006 0.00315 -0.02413 -0.02103 1.91014 A29 1.99496 -0.00070 -0.00320 0.02145 0.01800 2.01296 A30 2.00479 -0.00187 -0.00391 -0.00363 -0.00751 1.99728 A31 4.14116 -0.00128 0.05707 -0.21893 -0.16185 3.97930 A32 2.26847 0.00103 0.09326 -0.59485 -0.50159 1.76689 D1 3.10974 -0.00010 -0.03280 -0.05038 -0.08310 3.02664 D2 0.97793 0.00009 -0.02704 -0.03388 -0.06096 0.91697 D3 -1.10447 -0.00023 -0.03101 -0.04242 -0.07342 -1.17789 D4 -1.09268 -0.00007 -0.03045 -0.04217 -0.07256 -1.16524 D5 3.05869 0.00012 -0.02469 -0.02568 -0.05042 3.00827 D6 0.97629 -0.00020 -0.02866 -0.03422 -0.06288 0.91341 D7 1.01963 -0.00012 -0.03431 -0.05016 -0.08443 0.93520 D8 -1.11218 0.00008 -0.02855 -0.03367 -0.06228 -1.17446 D9 3.08860 -0.00025 -0.03252 -0.04221 -0.07475 3.01386 D10 1.13625 0.00044 -0.01110 -0.01434 -0.02545 1.11080 D11 -3.01509 -0.00048 -0.01829 -0.03192 -0.05021 -3.06529 D12 -0.92758 -0.00050 -0.01514 -0.03184 -0.04697 -0.97455 D13 -3.06498 0.00054 -0.00851 -0.00757 -0.01612 -3.08110 D14 -0.93313 -0.00038 -0.01571 -0.02515 -0.04087 -0.97400 D15 1.15438 -0.00039 -0.01255 -0.02507 -0.03763 1.11674 D16 -0.97516 0.00076 -0.00629 -0.00471 -0.01100 -0.98616 D17 1.15669 -0.00016 -0.01348 -0.02230 -0.03576 1.12094 D18 -3.03899 -0.00017 -0.01033 -0.02222 -0.03252 -3.07150 D19 -3.13605 -0.00052 -0.00414 -0.00327 -0.00739 3.13975 D20 1.02379 0.00020 0.00421 0.01399 0.01819 1.04198 D21 -1.06120 0.00052 0.00154 0.01427 0.01579 -1.04540 D22 -1.03076 -0.00056 -0.00441 -0.00327 -0.00766 -1.03842 D23 3.12908 0.00016 0.00394 0.01398 0.01792 -3.13619 D24 1.04409 0.00048 0.00128 0.01426 0.01553 1.05961 D25 1.05830 -0.00055 -0.00456 -0.00375 -0.00829 1.05001 D26 -1.06505 0.00018 0.00379 0.01351 0.01729 -1.04776 D27 3.13315 0.00050 0.00112 0.01379 0.01489 -3.13514 D28 1.10913 0.00012 -0.02643 -0.02322 -0.04959 1.05954 D29 -3.11500 -0.00031 -0.02526 -0.05040 -0.07564 3.09255 D30 -0.99574 -0.00095 -0.02676 -0.05358 -0.08041 -1.07615 D31 -3.09447 0.00002 -0.02856 -0.02068 -0.04915 3.13956 D32 -1.03542 -0.00041 -0.02739 -0.04786 -0.07519 -1.11062 D33 1.08384 -0.00104 -0.02889 -0.05104 -0.07997 1.00387 D34 -0.99024 0.00029 -0.02712 -0.02541 -0.05251 -1.04275 D35 1.06881 -0.00014 -0.02595 -0.05258 -0.07856 0.99025 D36 -3.09511 -0.00077 -0.02745 -0.05577 -0.08334 3.10474 Item Value Threshold Converged? Maximum Force 0.003812 0.000450 NO RMS Force 0.000774 0.000300 NO Maximum Displacement 0.217134 0.001800 NO RMS Displacement 0.055103 0.001200 NO Predicted change in Energy=-1.908916D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.401193 -2.902164 1.318706 2 1 0 4.490472 -2.982019 1.340120 3 1 0 3.082800 -1.861205 1.276796 4 1 0 2.967987 -3.418854 2.174379 5 6 0 1.361307 -3.611950 0.067100 6 1 0 1.024628 -2.575274 0.067064 7 1 0 1.011858 -4.142880 -0.821072 8 1 0 1.044544 -4.133798 0.969502 9 6 0 3.458242 -4.983410 -0.076422 10 1 0 3.084686 -5.441932 -0.993913 11 1 0 4.548405 -4.927726 -0.091911 12 1 0 3.125777 -5.556007 0.790476 13 7 0 2.892944 -3.568210 0.035073 14 6 0 3.337842 -2.754578 -1.170475 15 1 0 4.436284 -2.747938 -1.152667 16 1 0 2.989777 -3.306302 -2.054357 17 8 0 2.718582 -1.487674 -0.986261 18 1 0 3.068460 -0.996336 -1.772507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092412 0.000000 3 H 1.089370 1.800493 0.000000 4 H 1.089409 1.790189 1.801418 0.000000 5 C 2.496287 3.436432 2.737153 2.656939 0.000000 6 H 2.705832 3.714591 2.491870 2.988151 1.089977 7 H 3.439033 4.256654 3.727719 3.650120 1.092177 8 H 2.681913 3.652174 3.068158 2.379602 1.089492 9 C 2.506237 2.660387 3.423496 2.784653 2.509709 10 H 3.449464 3.670847 4.240015 3.760922 2.728482 11 H 2.721917 2.416577 3.664002 3.148092 3.451687 12 H 2.719883 2.964779 3.726918 2.550982 2.723231 13 N 1.532856 2.144496 2.119383 2.145825 1.532596 14 C 2.494357 2.771890 2.617690 3.430175 2.484626 15 H 2.683819 2.504340 2.918991 3.698008 3.419039 16 H 3.422009 3.725550 3.632292 4.230290 2.691824 17 O 2.789196 3.284008 2.322414 3.712318 2.732090 18 H 3.646710 3.956451 3.169615 4.632127 3.624909 6 7 8 9 10 6 H 0.000000 7 H 1.801759 0.000000 8 H 1.801052 1.790896 0.000000 9 C 3.426687 2.691801 2.764369 0.000000 10 H 3.686087 2.452351 3.119037 1.091593 0.000000 11 H 4.239847 3.695243 3.746193 1.091694 1.794572 12 H 3.717919 3.010428 2.527106 1.090831 1.788504 13 N 2.116022 2.145161 2.147005 1.528001 2.146255 14 C 2.629565 2.731238 3.426509 2.485788 2.705019 15 H 3.627251 3.712480 4.234160 2.666872 3.018215 16 H 2.982724 2.476493 3.689500 2.635219 2.386308 17 O 2.271970 3.160745 3.691800 3.687151 3.971177 18 H 3.170855 3.877574 4.632334 4.350333 4.513291 11 12 13 14 15 11 H 0.000000 12 H 1.788076 0.000000 13 N 2.145917 2.139202 0.000000 14 C 2.711334 3.426121 1.520946 0.000000 15 H 2.426777 3.657661 2.113166 1.098607 0.000000 16 H 2.984884 3.629428 2.108007 1.098543 1.793655 17 O 3.997758 4.458020 2.324254 1.422134 2.136927 18 H 4.524430 5.230944 3.148442 1.877878 2.307218 16 17 18 16 H 0.000000 17 O 2.126449 0.000000 18 H 2.328427 0.990965 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5029403 2.7144734 2.7030889 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 78 basis functions, 126 primitive gaussians, 78 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.2097144000 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not 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 and R2 ints in memory in canonical form, NReq=10579466. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -287.802566803 A.U. after 12 cycles Convg = 0.7757D-08 -V/T = 2.0093 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000628075 0.002332829 -0.001055852 2 1 -0.000661345 0.000946053 -0.000507829 3 1 0.001105205 -0.000173595 0.000711926 4 1 -0.000533848 -0.000665011 -0.000204250 5 6 -0.001103683 0.002579876 -0.000139529 6 1 -0.001489549 -0.001986792 -0.001273118 7 1 0.000253939 0.001189625 -0.000000170 8 1 0.001017751 -0.000492392 0.000560678 9 6 -0.000279099 -0.000052891 0.000268852 10 1 -0.000223982 0.000392004 0.000080002 11 1 -0.000179522 0.000429468 -0.000084983 12 1 -0.000138455 0.000403119 0.000005988 13 7 -0.000107201 -0.010636159 0.006118629 14 6 0.001393425 -0.017067435 0.004922698 15 1 -0.001232342 0.002327613 0.000947422 16 1 -0.000704467 0.001574067 0.000528524 17 8 0.009973946 -0.001090794 -0.010868244 18 1 -0.007718847 0.019990416 -0.000010746 ------------------------------------------------------------------- Cartesian Forces: Max 0.019990416 RMS 0.004689848 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.022676817 RMS 0.004479887 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 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 22 23 24 25 26 27 28 29 30 20 31 33 34 32 DE= 3.73D-03 DEPred=-1.91D-04 R=-1.96D+01 Trust test=-1.96D+01 RLast= 6.70D-01 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 0 0 0 0 1 -1 -1 -1 1 1 0 0 0 0 ITU= 0 1 1 1 1 1 1 0 0 1 0 -1 1 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.94565. Iteration 1 RMS(Cart)= 0.02806858 RMS(Int)= 0.03769853 Iteration 2 RMS(Cart)= 0.01654478 RMS(Int)= 0.01563798 Iteration 3 RMS(Cart)= 0.01189129 RMS(Int)= 0.00061767 Iteration 4 RMS(Cart)= 0.00088266 RMS(Int)= 0.00000256 Iteration 5 RMS(Cart)= 0.00000212 RMS(Int)= 0.00000170 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000170 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06436 -0.00074 -0.00162 0.00000 -0.00162 2.06274 R2 2.05861 -0.00622 -0.00232 0.00000 -0.00232 2.05629 R3 2.05868 0.00037 0.00149 0.00000 0.00149 2.06018 R4 2.89668 -0.00216 -0.00087 0.00000 -0.00087 2.89581 R5 2.05976 -0.00143 -0.00394 0.00000 -0.00394 2.05582 R6 2.06392 -0.00066 -0.00096 0.00000 -0.00096 2.06295 R7 2.05884 0.00040 0.00126 0.00000 0.00126 2.06010 R8 2.89619 0.00127 -0.00337 0.00000 -0.00337 2.89282 R9 2.06281 -0.00016 -0.00031 0.00000 -0.00031 2.06250 R10 2.06300 -0.00015 -0.00056 0.00000 -0.00056 2.06244 R11 2.06137 -0.00017 -0.00004 0.00000 -0.00004 2.06133 R12 2.88750 -0.00141 -0.00961 0.00000 -0.00961 2.87790 R13 2.87417 0.00819 0.03446 0.00000 0.03446 2.90863 R14 2.07607 -0.00120 -0.00608 0.00000 -0.00608 2.06998 R15 2.07594 -0.00099 -0.00581 0.00000 -0.00581 2.07014 R16 2.68744 0.02039 0.00138 0.00000 0.00138 2.68882 R17 1.87265 0.00719 0.00137 0.00000 0.00137 1.87402 A1 1.94125 -0.00096 -0.00965 0.00000 -0.00965 1.93160 A2 1.92458 0.00070 0.00396 0.00000 0.00396 1.92854 A3 1.89154 -0.00009 -0.00204 0.00000 -0.00204 1.88950 A4 1.94680 0.00090 0.00449 0.00000 0.00449 1.95129 A5 1.86093 0.00030 0.00938 0.00000 0.00938 1.87031 A6 1.89633 -0.00090 -0.00617 0.00000 -0.00617 1.89016 A7 1.94281 -0.00165 -0.00834 0.00000 -0.00834 1.93447 A8 1.94527 -0.00002 0.00520 0.00000 0.00520 1.95046 A9 1.85620 0.00334 0.01010 0.00000 0.01010 1.86630 A10 1.92591 0.00088 0.00205 0.00000 0.00205 1.92796 A11 1.89298 -0.00050 -0.00251 0.00000 -0.00251 1.89047 A12 1.89815 -0.00202 -0.00649 0.00000 -0.00649 1.89166 A13 1.92968 0.00043 0.00143 0.00000 0.00143 1.93111 A14 1.92109 0.00040 0.00055 0.00000 0.00055 1.92164 A15 1.90050 -0.00046 -0.00119 0.00000 -0.00119 1.89932 A16 1.92027 0.00045 0.00122 0.00000 0.00122 1.92149 A17 1.89994 -0.00046 -0.00125 0.00000 -0.00125 1.89869 A18 1.89170 -0.00039 -0.00087 0.00000 -0.00087 1.89083 A19 1.90315 0.00195 0.00731 0.00000 0.00732 1.91046 A20 1.91864 -0.00141 0.00819 0.00000 0.00820 1.92684 A21 1.91169 -0.00044 -0.01684 0.00000 -0.01684 1.89485 A22 1.92284 -0.00043 0.00617 0.00000 0.00618 1.92902 A23 1.90092 -0.00040 -0.00209 0.00000 -0.00210 1.89883 A24 1.90647 0.00073 -0.00319 0.00000 -0.00320 1.90327 A25 1.85757 -0.00151 -0.00582 0.00000 -0.00582 1.85175 A26 1.85084 -0.00235 0.00497 0.00000 0.00497 1.85581 A27 1.81988 0.02014 -0.00587 0.00000 -0.00587 1.81401 A28 1.91014 0.00011 0.02141 0.00000 0.02141 1.93156 A29 2.01296 -0.00610 -0.01962 0.00000 -0.01961 1.99335 A30 1.99728 -0.00840 0.00398 0.00000 0.00398 2.00125 A31 3.97930 -0.00404 0.20931 0.00000 0.20931 4.18861 A32 1.76689 0.02268 0.56933 0.00000 0.56933 2.33622 D1 3.02664 0.00000 0.04536 0.00000 0.04536 3.07200 D2 0.91697 0.00018 0.02781 0.00000 0.02781 0.94478 D3 -1.17789 0.00043 0.03720 0.00000 0.03720 -1.14070 D4 -1.16524 -0.00101 0.03804 0.00000 0.03804 -1.12720 D5 3.00827 -0.00083 0.02049 0.00000 0.02049 3.02876 D6 0.91341 -0.00058 0.02988 0.00000 0.02988 0.94329 D7 0.93520 -0.00026 0.04532 0.00000 0.04532 0.98052 D8 -1.17446 -0.00009 0.02776 0.00000 0.02776 -1.14670 D9 3.01386 0.00016 0.03715 0.00000 0.03715 3.05101 D10 1.11080 0.00079 0.01192 0.00000 0.01192 1.12272 D11 -3.06529 0.00002 0.03073 0.00000 0.03073 -3.03456 D12 -0.97455 0.00041 0.02925 0.00000 0.02925 -0.94530 D13 -3.08110 0.00043 0.00631 0.00000 0.00632 -3.07478 D14 -0.97400 -0.00034 0.02513 0.00000 0.02513 -0.94887 D15 1.11674 0.00005 0.02364 0.00000 0.02364 1.14039 D16 -0.98616 0.00003 0.00358 0.00000 0.00358 -0.98258 D17 1.12094 -0.00075 0.02239 0.00000 0.02239 1.14333 D18 -3.07150 -0.00036 0.02091 0.00000 0.02091 -3.05059 D19 3.13975 0.00069 0.00421 0.00000 0.00421 -3.13922 D20 1.04198 -0.00055 -0.01425 0.00000 -0.01425 1.02773 D21 -1.04540 -0.00025 -0.01345 0.00000 -0.01345 -1.05885 D22 -1.03842 0.00066 0.00449 0.00000 0.00449 -1.03393 D23 -3.13619 -0.00058 -0.01397 0.00000 -0.01397 3.13303 D24 1.05961 -0.00028 -0.01317 0.00000 -0.01317 1.04645 D25 1.05001 0.00071 0.00473 0.00000 0.00473 1.05475 D26 -1.04776 -0.00054 -0.01373 0.00000 -0.01373 -1.06148 D27 -3.13514 -0.00024 -0.01292 0.00000 -0.01292 3.13512 D28 1.05954 -0.00099 0.01956 0.00000 0.01956 1.07910 D29 3.09255 -0.00268 0.04368 0.00000 0.04368 3.13623 D30 -1.07615 -0.00351 0.04767 0.00000 0.04768 -1.02848 D31 3.13956 0.00088 0.01736 0.00000 0.01735 -3.12627 D32 -1.11062 -0.00081 0.04148 0.00000 0.04148 -1.06914 D33 1.00387 -0.00164 0.04547 0.00000 0.04547 1.04934 D34 -1.04275 0.00055 0.02169 0.00000 0.02169 -1.02107 D35 0.99025 -0.00114 0.04581 0.00000 0.04581 1.03606 D36 3.10474 -0.00197 0.04980 0.00000 0.04981 -3.12864 Item Value Threshold Converged? Maximum Force 0.022677 0.000450 NO RMS Force 0.004480 0.000300 NO Maximum Displacement 0.336675 0.001800 NO RMS Displacement 0.051097 0.001200 NO Predicted change in Energy=-2.528661D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.405688 -2.903754 1.316886 2 1 0 4.495667 -2.961990 1.324001 3 1 0 3.076604 -1.867192 1.280838 4 1 0 2.989617 -3.431004 2.175620 5 6 0 1.366185 -3.606522 0.051458 6 1 0 1.034065 -2.571190 0.015484 7 1 0 1.025409 -4.154464 -0.829092 8 1 0 1.035383 -4.105518 0.962511 9 6 0 3.450707 -4.999106 -0.062208 10 1 0 3.074980 -5.457972 -0.978441 11 1 0 4.540900 -4.949650 -0.075668 12 1 0 3.111944 -5.564926 0.806672 13 7 0 2.896807 -3.584298 0.041685 14 6 0 3.373149 -2.767853 -1.173057 15 1 0 4.467895 -2.793988 -1.146169 16 1 0 2.995632 -3.287366 -2.060547 17 8 0 2.814857 -1.476813 -0.958436 18 1 0 2.890300 -0.914650 -1.771904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091557 0.000000 3 H 1.088144 1.792815 0.000000 4 H 1.090198 1.792601 1.803805 0.000000 5 C 2.500953 3.439252 2.731699 2.679254 0.000000 6 H 2.725591 3.721241 2.503737 3.038034 1.087893 7 H 3.440237 4.254468 3.727039 3.661939 1.091667 8 H 2.681076 3.662226 3.045984 2.397004 1.090158 9 C 2.508869 2.676446 3.428208 2.771176 2.509470 10 H 3.449916 3.680967 4.242410 3.750198 2.721864 11 H 2.722793 2.431443 3.672305 3.127469 3.449488 12 H 2.725517 2.992925 3.728179 2.538229 2.730086 13 N 1.532397 2.141952 2.125155 2.141446 1.530815 14 C 2.493862 2.744638 2.630728 3.435187 2.496139 15 H 2.684581 2.476033 2.947033 3.691257 3.422737 16 H 3.423793 3.716335 3.631570 4.238606 2.686545 17 O 2.749969 3.200061 2.288068 3.697527 2.766622 18 H 3.709824 4.043939 3.203324 4.682398 3.590787 6 7 8 9 10 6 H 0.000000 7 H 1.794475 0.000000 8 H 1.803060 1.792299 0.000000 9 C 3.426510 2.680224 2.771703 0.000000 10 H 3.672429 2.433553 3.123521 1.091427 0.000000 11 H 4.238310 3.682206 3.752202 1.091397 1.795079 12 H 3.729077 3.003124 2.542885 1.090809 1.788696 13 N 2.120586 2.141372 2.141143 1.522918 2.140807 14 C 2.631088 2.748252 3.437318 2.493690 2.713580 15 H 3.631841 3.715124 4.236600 2.659359 3.010839 16 H 2.944581 2.479944 3.694703 2.670301 2.426681 17 O 2.305949 3.223146 3.710344 3.689725 3.989697 18 H 3.063411 3.855271 4.593407 4.463172 4.615784 11 12 13 14 15 11 H 0.000000 12 H 1.788576 0.000000 13 N 2.140326 2.134098 0.000000 14 C 2.707054 3.436739 1.539183 0.000000 15 H 2.407942 3.651067 2.122240 1.095387 0.000000 16 H 3.015093 3.663571 2.125397 1.095468 1.801962 17 O 3.977323 4.462794 2.334192 1.422862 2.121963 18 H 4.677919 5.321960 3.227410 2.006521 2.532245 16 17 18 16 H 0.000000 17 O 2.127306 0.000000 18 H 2.392528 0.991691 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5029618 2.6989637 2.6953397 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 78 basis functions, 126 primitive gaussians, 78 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 283.7644492253 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not 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 and R2 ints in memory in canonical form, NReq=10579466. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -287.806302828 A.U. after 12 cycles Convg = 0.9229D-08 -V/T = 2.0095 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015874 0.000139392 0.000536456 2 1 -0.000067745 0.000088258 -0.000113580 3 1 0.000138236 -0.000043078 -0.000010676 4 1 -0.000059193 -0.000066270 -0.000084536 5 6 -0.000496115 0.000057315 0.000363087 6 1 -0.000078250 -0.000109427 -0.000180725 7 1 0.000073271 0.000145409 -0.000028186 8 1 0.000135655 -0.000043239 0.000016281 9 6 0.000029619 -0.000474882 0.000296439 10 1 -0.000007318 0.000075095 -0.000003502 11 1 -0.000033996 0.000072350 -0.000035993 12 1 -0.000036429 0.000111631 -0.000019723 13 7 0.000470052 0.000119192 -0.000878821 14 6 0.000038589 -0.001097785 0.000708062 15 1 0.000229367 0.000097650 -0.000078304 16 1 -0.000078377 0.000030241 -0.000219141 17 8 -0.000166214 -0.000224769 0.000370084 18 1 -0.000075277 0.001122915 -0.000637221 ------------------------------------------------------------------- Cartesian Forces: Max 0.001122915 RMS 0.000331023 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001152422 RMS 0.000213336 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 7 8 9 10 11 12 13 14 15 16 17 18 19 21 22 23 24 25 26 27 28 29 30 20 31 33 32 35 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 1 -1 -1 -1 1 1 0 0 0 ITU= 0 0 1 1 1 1 1 1 0 0 1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00128 0.00223 0.00259 0.00321 0.00706 Eigenvalues --- 0.01894 0.04558 0.04968 0.05662 0.05814 Eigenvalues --- 0.05875 0.05915 0.05994 0.06014 0.06082 Eigenvalues --- 0.07286 0.11085 0.12996 0.13384 0.14806 Eigenvalues --- 0.15027 0.15844 0.15917 0.15991 0.16004 Eigenvalues --- 0.16014 0.16096 0.16316 0.16614 0.18734 Eigenvalues --- 0.23309 0.24724 0.30673 0.31710 0.31995 Eigenvalues --- 0.34615 0.34661 0.34802 0.34815 0.34815 Eigenvalues --- 0.34837 0.34857 0.34941 0.35305 0.36454 Eigenvalues --- 0.37242 0.45052 0.64595 RFO step: Lambda=-2.99133088D-05 EMin= 1.28314438D-03 Quartic linear search produced a step of -0.10007. Iteration 1 RMS(Cart)= 0.00803385 RMS(Int)= 0.00005340 Iteration 2 RMS(Cart)= 0.00004778 RMS(Int)= 0.00000444 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000444 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06274 -0.00007 -0.00001 -0.00068 -0.00069 2.06205 R2 2.05629 -0.00013 -0.00001 -0.00071 -0.00072 2.05557 R3 2.06018 -0.00001 0.00001 -0.00066 -0.00066 2.05952 R4 2.89581 0.00028 0.00000 0.00714 0.00714 2.90295 R5 2.05582 -0.00008 -0.00002 -0.00054 -0.00056 2.05526 R6 2.06295 -0.00007 -0.00001 -0.00068 -0.00068 2.06227 R7 2.06010 -0.00001 0.00001 -0.00059 -0.00058 2.05952 R8 2.89282 0.00036 -0.00002 0.00674 0.00672 2.89955 R9 2.06250 -0.00003 0.00000 -0.00043 -0.00043 2.06207 R10 2.06244 -0.00003 0.00000 -0.00049 -0.00049 2.06195 R11 2.06133 -0.00006 0.00000 -0.00118 -0.00118 2.06015 R12 2.87790 0.00017 -0.00006 0.00256 0.00250 2.88040 R13 2.90863 -0.00014 0.00020 -0.00667 -0.00647 2.90217 R14 2.06998 0.00022 -0.00003 0.00363 0.00360 2.07358 R15 2.07014 0.00019 -0.00003 0.00339 0.00336 2.07349 R16 2.68882 0.00092 0.00001 -0.00076 -0.00076 2.68806 R17 1.87402 0.00115 0.00001 0.00156 0.00157 1.87560 A1 1.93160 -0.00004 -0.00006 -0.00192 -0.00198 1.92962 A2 1.92854 0.00013 0.00002 0.00260 0.00262 1.93116 A3 1.88950 -0.00008 -0.00001 -0.00154 -0.00156 1.88794 A4 1.95129 0.00007 0.00003 0.00263 0.00266 1.95395 A5 1.87031 0.00005 0.00005 0.00135 0.00140 1.87171 A6 1.89016 -0.00016 -0.00004 -0.00335 -0.00338 1.88678 A7 1.93447 -0.00012 -0.00005 -0.00192 -0.00197 1.93250 A8 1.95046 0.00008 0.00003 0.00246 0.00249 1.95295 A9 1.86630 0.00020 0.00006 0.00072 0.00078 1.86708 A10 1.92796 0.00013 0.00001 0.00217 0.00218 1.93014 A11 1.89047 -0.00011 -0.00001 -0.00129 -0.00131 1.88917 A12 1.89166 -0.00019 -0.00004 -0.00234 -0.00237 1.88929 A13 1.93111 0.00005 0.00001 -0.00030 -0.00029 1.93082 A14 1.92164 0.00009 0.00000 0.00130 0.00130 1.92295 A15 1.89932 -0.00007 -0.00001 -0.00035 -0.00035 1.89896 A16 1.92149 0.00010 0.00001 0.00190 0.00191 1.92340 A17 1.89869 -0.00007 -0.00001 -0.00122 -0.00123 1.89747 A18 1.89083 -0.00011 0.00000 -0.00142 -0.00143 1.88940 A19 1.91046 -0.00004 0.00004 -0.00395 -0.00392 1.90654 A20 1.92684 -0.00006 0.00005 -0.00372 -0.00369 1.92314 A21 1.89485 0.00002 -0.00010 0.00375 0.00366 1.89851 A22 1.92902 -0.00006 0.00004 -0.00216 -0.00215 1.92687 A23 1.89883 0.00004 -0.00001 0.00147 0.00147 1.90030 A24 1.90327 0.00011 -0.00002 0.00483 0.00482 1.90809 A25 1.85175 0.00017 -0.00003 0.00091 0.00087 1.85262 A26 1.85581 0.00014 0.00003 0.00011 0.00014 1.85595 A27 1.81401 0.00015 -0.00003 -0.00022 -0.00025 1.81376 A28 1.93156 -0.00009 0.00012 -0.01096 -0.01084 1.92072 A29 1.99335 -0.00015 -0.00011 0.00729 0.00717 2.00052 A30 2.00125 -0.00015 0.00002 0.00308 0.00310 2.00435 A31 4.18861 -0.00084 0.00120 -0.00985 -0.00864 4.17997 A32 2.33622 0.00032 0.00327 0.00539 0.00867 2.34489 D1 3.07200 -0.00002 0.00026 0.00897 0.00923 3.08123 D2 0.94478 0.00012 0.00016 0.01667 0.01682 0.96160 D3 -1.14070 0.00001 0.00021 0.01067 0.01088 -1.12982 D4 -1.12720 -0.00008 0.00022 0.00660 0.00683 -1.12037 D5 3.02876 0.00006 0.00012 0.01431 0.01442 3.04318 D6 0.94329 -0.00005 0.00017 0.00830 0.00848 0.95176 D7 0.98052 -0.00004 0.00026 0.00864 0.00891 0.98943 D8 -1.14670 0.00009 0.00016 0.01635 0.01650 -1.13020 D9 3.05101 -0.00001 0.00021 0.01035 0.01056 3.06156 D10 1.12272 0.00012 0.00007 0.00257 0.00264 1.12535 D11 -3.03456 -0.00002 0.00018 -0.00608 -0.00591 -3.04047 D12 -0.94530 0.00010 0.00017 -0.00054 -0.00037 -0.94567 D13 -3.07478 0.00003 0.00004 0.00000 0.00004 -3.07474 D14 -0.94887 -0.00011 0.00014 -0.00865 -0.00850 -0.95738 D15 1.14039 0.00002 0.00014 -0.00310 -0.00297 1.13742 D16 -0.98258 0.00002 0.00002 0.00052 0.00054 -0.98204 D17 1.14333 -0.00012 0.00013 -0.00813 -0.00800 1.13533 D18 -3.05059 0.00000 0.00012 -0.00258 -0.00246 -3.05306 D19 -3.13922 -0.00005 0.00002 -0.00144 -0.00141 -3.14063 D20 1.02773 0.00008 -0.00008 0.00743 0.00734 1.03507 D21 -1.05885 0.00000 -0.00008 0.00390 0.00382 -1.05502 D22 -1.03393 -0.00007 0.00003 -0.00274 -0.00271 -1.03663 D23 3.13303 0.00006 -0.00008 0.00613 0.00604 3.13907 D24 1.04645 -0.00002 -0.00008 0.00261 0.00253 1.04897 D25 1.05475 -0.00006 0.00003 -0.00197 -0.00194 1.05280 D26 -1.06148 0.00007 -0.00008 0.00689 0.00681 -1.05468 D27 3.13512 -0.00001 -0.00007 0.00337 0.00329 3.13841 D28 1.07910 0.00000 0.00011 0.01622 0.01634 1.09544 D29 3.13623 0.00004 0.00025 0.00414 0.00440 3.14063 D30 -1.02848 0.00001 0.00027 0.00761 0.00788 -1.02059 D31 -3.12627 -0.00002 0.00010 0.01448 0.01458 -3.11169 D32 -1.06914 0.00002 0.00024 0.00240 0.00264 -1.06650 D33 1.04934 0.00000 0.00026 0.00586 0.00612 1.05546 D34 -1.02107 0.00000 0.00012 0.01564 0.01576 -1.00531 D35 1.03606 0.00004 0.00026 0.00356 0.00382 1.03988 D36 -3.12864 0.00002 0.00029 0.00702 0.00730 -3.12134 Item Value Threshold Converged? Maximum Force 0.001152 0.000450 NO RMS Force 0.000213 0.000300 YES Maximum Displacement 0.026334 0.001800 NO RMS Displacement 0.008033 0.001200 NO Predicted change in Energy=-1.502654D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.404706 -2.901729 1.317521 2 1 0 4.494889 -2.948599 1.319285 3 1 0 3.066838 -1.868183 1.288292 4 1 0 2.995528 -3.440126 2.172201 5 6 0 1.363883 -3.607650 0.051018 6 1 0 1.029202 -2.573437 0.015528 7 1 0 1.023147 -4.154260 -0.829927 8 1 0 1.038896 -4.108947 0.962532 9 6 0 3.451533 -4.999677 -0.059311 10 1 0 3.079085 -5.461140 -0.975306 11 1 0 4.541481 -4.949824 -0.069676 12 1 0 3.108554 -5.560280 0.810511 13 7 0 2.897992 -3.582782 0.037194 14 6 0 3.370872 -2.768657 -1.176125 15 1 0 4.467409 -2.806038 -1.160105 16 1 0 2.989704 -3.288399 -2.064113 17 8 0 2.818702 -1.476144 -0.957223 18 1 0 2.903368 -0.902384 -1.762662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091191 0.000000 3 H 1.087762 1.790974 0.000000 4 H 1.089851 1.793641 1.804823 0.000000 5 C 2.503461 3.441809 2.730687 2.681370 0.000000 6 H 2.728732 3.721762 2.503851 3.044474 1.087597 7 H 3.442701 4.257432 3.726885 3.662383 1.091305 8 H 2.679636 3.663000 3.039687 2.395627 1.089850 9 C 2.509830 2.682544 3.430784 2.760397 2.511612 10 H 3.451619 3.685446 4.246571 3.741428 2.725928 11 H 2.722364 2.436449 3.676297 3.113707 3.451539 12 H 2.722620 3.000275 3.723116 2.522306 2.726439 13 N 1.536174 2.143834 2.129226 2.141989 1.534373 14 C 2.497424 2.742784 2.641333 3.435555 2.497558 15 H 2.697615 2.483637 2.972510 3.697670 3.426554 16 H 3.428876 3.718660 3.641645 4.239034 2.686818 17 O 2.747754 3.187509 2.292946 3.698890 2.770626 18 H 3.706244 4.027199 3.204342 4.683137 3.602487 6 7 8 9 10 6 H 0.000000 7 H 1.792716 0.000000 8 H 1.804079 1.793101 0.000000 9 C 3.429275 2.684332 2.767378 0.000000 10 H 3.677309 2.440482 3.121861 1.091198 0.000000 11 H 4.241529 3.686404 3.747082 1.091136 1.794495 12 H 3.725175 3.002807 2.532382 1.090183 1.788809 13 N 2.124058 2.143252 2.142274 1.524242 2.141537 14 C 2.634685 2.748011 3.436327 2.496244 2.715683 15 H 3.641083 3.713443 4.237672 2.656276 3.001860 16 H 2.946123 2.477958 3.693174 2.676003 2.431932 17 O 2.313570 3.226845 3.712792 3.690801 3.993535 18 H 3.076828 3.870390 4.602715 4.470984 4.629585 11 12 13 14 15 11 H 0.000000 12 H 1.789040 0.000000 13 N 2.140392 2.133741 0.000000 14 C 2.711465 3.436378 1.535760 0.000000 15 H 2.406312 3.649063 2.121303 1.097291 0.000000 16 H 3.024256 3.665928 2.123809 1.097244 1.798198 17 O 3.977707 4.459715 2.330896 1.422462 2.127913 18 H 4.683095 5.325346 3.228629 2.011357 2.536375 16 17 18 16 H 0.000000 17 O 2.130426 0.000000 18 H 2.406531 0.992522 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4971738 2.6967977 2.6931313 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 78 basis functions, 126 primitive gaussians, 78 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 283.6278857795 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not 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 and R2 ints in memory in canonical form, NReq=10579466. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -287.806285949 A.U. after 10 cycles Convg = 0.6021D-08 -V/T = 2.0096 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000228794 -0.000362686 -0.001146978 2 1 0.000170809 -0.000148691 0.000020942 3 1 -0.000142071 0.000016400 -0.000131619 4 1 -0.000013018 0.000034049 0.000169791 5 6 0.001062244 0.000093759 -0.000076961 6 1 0.000071356 0.000146621 0.000054408 7 1 0.000024708 -0.000188392 -0.000112989 8 1 -0.000106417 -0.000020209 0.000075370 9 6 -0.000051770 0.000646323 -0.000369625 10 1 -0.000113779 -0.000041172 -0.000109294 11 1 0.000136405 -0.000018633 0.000054266 12 1 -0.000057231 -0.000154994 0.000203355 13 7 -0.001049652 -0.000129124 0.001800803 14 6 0.001375234 -0.001994194 -0.001467756 15 1 -0.000728794 0.001055286 0.000496914 16 1 -0.000411085 0.000794713 0.000571853 17 8 -0.000129853 0.000159694 0.000204468 18 1 0.000191708 0.000111252 -0.000236947 ------------------------------------------------------------------- Cartesian Forces: Max 0.001994194 RMS 0.000595113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001183058 RMS 0.000276655 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 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 22 23 24 25 26 27 28 29 30 20 31 33 32 35 36 DE= 1.69D-05 DEPred=-1.50D-05 R=-1.12D+00 Trust test=-1.12D+00 RLast= 5.67D-02 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 0 0 0 0 0 1 -1 -1 -1 1 1 0 0 ITU= 0 0 0 1 1 1 1 1 1 0 0 1 0 -1 1 0 Eigenvalues --- 0.00041 0.00225 0.00259 0.00362 0.00818 Eigenvalues --- 0.04337 0.04928 0.05362 0.05757 0.05849 Eigenvalues --- 0.05925 0.05951 0.06027 0.06080 0.06265 Eigenvalues --- 0.07026 0.09083 0.12893 0.13905 0.14787 Eigenvalues --- 0.15146 0.15844 0.15958 0.15988 0.16002 Eigenvalues --- 0.16023 0.16206 0.16438 0.16738 0.18027 Eigenvalues --- 0.22695 0.27984 0.29665 0.31689 0.31969 Eigenvalues --- 0.34372 0.34721 0.34802 0.34815 0.34815 Eigenvalues --- 0.34825 0.34850 0.34980 0.35292 0.36364 Eigenvalues --- 0.37245 0.45469 0.55106 En-DIIS/RFO-DIIS IScMMF= 0 using points: 36 35 RFO step: Lambda=-1.69277895D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.31953 0.68047 Iteration 1 RMS(Cart)= 0.00413861 RMS(Int)= 0.00001567 Iteration 2 RMS(Cart)= 0.00001492 RMS(Int)= 0.00000175 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000175 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06205 0.00018 0.00047 -0.00005 0.00042 2.06248 R2 2.05557 0.00011 0.00049 -0.00025 0.00024 2.05581 R3 2.05952 0.00012 0.00045 0.00008 0.00053 2.06005 R4 2.90295 -0.00118 -0.00486 -0.00024 -0.00510 2.89785 R5 2.05526 0.00011 0.00038 -0.00027 0.00011 2.05537 R6 2.06227 0.00018 0.00047 0.00001 0.00047 2.06274 R7 2.05952 0.00011 0.00040 0.00005 0.00045 2.05997 R8 2.89955 -0.00105 -0.00458 0.00009 -0.00449 2.89506 R9 2.06207 0.00015 0.00029 0.00003 0.00033 2.06239 R10 2.06195 0.00014 0.00034 0.00002 0.00035 2.06230 R11 2.06015 0.00026 0.00081 0.00003 0.00084 2.06099 R12 2.88040 -0.00042 -0.00170 -0.00018 -0.00189 2.87851 R13 2.90217 0.00051 0.00440 -0.00010 0.00430 2.90647 R14 2.07358 -0.00076 -0.00245 -0.00060 -0.00305 2.07053 R15 2.07349 -0.00070 -0.00228 -0.00058 -0.00287 2.07062 R16 2.68806 0.00017 0.00051 0.00194 0.00245 2.69052 R17 1.87560 0.00027 -0.00107 0.00133 0.00026 1.87586 A1 1.92962 0.00019 0.00135 -0.00043 0.00092 1.93054 A2 1.93116 -0.00006 -0.00178 0.00058 -0.00120 1.92996 A3 1.88794 -0.00005 0.00106 -0.00038 0.00068 1.88862 A4 1.95395 0.00000 -0.00181 0.00055 -0.00126 1.95269 A5 1.87171 -0.00030 -0.00096 0.00007 -0.00089 1.87083 A6 1.88678 0.00022 0.00230 -0.00045 0.00185 1.88863 A7 1.93250 0.00014 0.00134 -0.00098 0.00036 1.93287 A8 1.95295 0.00000 -0.00169 0.00106 -0.00064 1.95232 A9 1.86708 -0.00016 -0.00053 0.00077 0.00024 1.86731 A10 1.93014 -0.00002 -0.00148 0.00043 -0.00105 1.92909 A11 1.88917 -0.00011 0.00089 -0.00072 0.00017 1.88934 A12 1.88929 0.00015 0.00162 -0.00061 0.00101 1.89029 A13 1.93082 0.00004 0.00020 0.00022 0.00042 1.93124 A14 1.92295 0.00000 -0.00089 0.00033 -0.00055 1.92239 A15 1.89896 -0.00008 0.00024 -0.00038 -0.00014 1.89882 A16 1.92340 -0.00005 -0.00130 0.00041 -0.00089 1.92251 A17 1.89747 0.00004 0.00083 -0.00018 0.00066 1.89813 A18 1.88940 0.00004 0.00097 -0.00044 0.00053 1.88994 A19 1.90654 0.00004 0.00267 0.00004 0.00271 1.90925 A20 1.92314 0.00015 0.00251 0.00009 0.00261 1.92575 A21 1.89851 -0.00014 -0.00249 -0.00042 -0.00292 1.89559 A22 1.92687 -0.00001 0.00146 -0.00030 0.00117 1.92804 A23 1.90030 0.00004 -0.00100 0.00030 -0.00070 1.89959 A24 1.90809 -0.00008 -0.00328 0.00030 -0.00298 1.90511 A25 1.85262 0.00028 -0.00059 0.00108 0.00048 1.85310 A26 1.85595 0.00016 -0.00010 0.00114 0.00104 1.85699 A27 1.81376 0.00009 0.00017 -0.00110 -0.00093 1.81283 A28 1.92072 0.00047 0.00737 0.00325 0.01062 1.93134 A29 2.00052 -0.00061 -0.00488 -0.00278 -0.00766 1.99286 A30 2.00435 -0.00030 -0.00211 -0.00137 -0.00348 2.00087 A31 4.17997 -0.00005 0.00588 -0.00386 0.00202 4.18199 A32 2.34489 -0.00015 -0.00590 0.00314 -0.00275 2.34213 D1 3.08123 0.00002 -0.00628 0.00352 -0.00276 3.07847 D2 0.96160 -0.00008 -0.01145 0.00381 -0.00763 0.95397 D3 -1.12982 0.00001 -0.00741 0.00365 -0.00375 -1.13357 D4 -1.12037 0.00006 -0.00465 0.00285 -0.00179 -1.12217 D5 3.04318 -0.00005 -0.00981 0.00314 -0.00667 3.03652 D6 0.95176 0.00004 -0.00577 0.00299 -0.00278 0.94898 D7 0.98943 0.00000 -0.00606 0.00330 -0.00276 0.98666 D8 -1.13020 -0.00010 -0.01123 0.00359 -0.00763 -1.13784 D9 3.06156 -0.00001 -0.00718 0.00343 -0.00375 3.05781 D10 1.12535 -0.00011 -0.00179 0.00327 0.00147 1.12683 D11 -3.04047 0.00010 0.00402 0.00321 0.00723 -3.03324 D12 -0.94567 0.00002 0.00025 0.00358 0.00384 -0.94184 D13 -3.07474 -0.00009 -0.00003 0.00215 0.00212 -3.07262 D14 -0.95738 0.00012 0.00579 0.00209 0.00788 -0.94950 D15 1.13742 0.00004 0.00202 0.00247 0.00449 1.14191 D16 -0.98204 -0.00009 -0.00037 0.00191 0.00154 -0.98049 D17 1.13533 0.00011 0.00544 0.00185 0.00729 1.14262 D18 -3.05306 0.00003 0.00168 0.00223 0.00390 -3.04916 D19 -3.14063 0.00007 0.00096 -0.00027 0.00069 -3.13995 D20 1.03507 -0.00007 -0.00500 -0.00018 -0.00518 1.02990 D21 -1.05502 -0.00006 -0.00260 -0.00055 -0.00316 -1.05818 D22 -1.03663 0.00010 0.00184 -0.00034 0.00150 -1.03513 D23 3.13907 -0.00004 -0.00411 -0.00025 -0.00436 3.13471 D24 1.04897 -0.00003 -0.00172 -0.00062 -0.00234 1.04663 D25 1.05280 0.00009 0.00132 -0.00020 0.00112 1.05392 D26 -1.05468 -0.00005 -0.00463 -0.00011 -0.00474 -1.05942 D27 3.13841 -0.00004 -0.00224 -0.00048 -0.00272 3.13569 D28 1.09544 -0.00042 -0.01112 -0.00063 -0.01175 1.08368 D29 3.14063 0.00033 -0.00299 0.00415 0.00116 -3.14140 D30 -1.02059 0.00010 -0.00536 0.00257 -0.00279 -1.02339 D31 -3.11169 -0.00043 -0.00992 -0.00066 -0.01058 -3.12227 D32 -1.06650 0.00032 -0.00180 0.00412 0.00233 -1.06417 D33 1.05546 0.00009 -0.00417 0.00254 -0.00162 1.05384 D34 -1.00531 -0.00047 -0.01072 -0.00066 -0.01139 -1.01670 D35 1.03988 0.00028 -0.00260 0.00412 0.00152 1.04141 D36 -3.12134 0.00005 -0.00497 0.00254 -0.00243 -3.12377 Item Value Threshold Converged? Maximum Force 0.001183 0.000450 NO RMS Force 0.000277 0.000300 YES Maximum Displacement 0.015840 0.001800 NO RMS Displacement 0.004139 0.001200 NO Predicted change in Energy=-2.682372D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.405140 -2.902630 1.315947 2 1 0 4.495339 -2.954038 1.319138 3 1 0 3.070619 -1.867985 1.282679 4 1 0 2.993922 -3.435180 2.173663 5 6 0 1.365200 -3.607878 0.051075 6 1 0 1.031269 -2.573527 0.010997 7 1 0 1.025267 -4.158256 -0.828144 8 1 0 1.037032 -4.105247 0.963886 9 6 0 3.450593 -5.000032 -0.060385 10 1 0 3.075419 -5.460274 -0.976087 11 1 0 4.540708 -4.950352 -0.073253 12 1 0 3.110372 -5.562932 0.809592 13 7 0 2.896977 -3.584500 0.039871 14 6 0 3.372361 -2.769482 -1.174751 15 1 0 4.467429 -2.797906 -1.151723 16 1 0 2.990852 -3.286203 -2.062483 17 8 0 2.817772 -1.476498 -0.956316 18 1 0 2.899517 -0.905337 -1.764073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091415 0.000000 3 H 1.087889 1.791834 0.000000 4 H 1.090131 1.793311 1.804394 0.000000 5 C 2.501726 3.439951 2.729933 2.681033 0.000000 6 H 2.728822 3.722339 2.504779 3.044927 1.087657 7 H 3.440569 4.254687 3.726175 3.661869 1.091557 8 H 2.679210 3.662154 3.040139 2.396240 1.090088 9 C 2.509073 2.679677 3.428982 2.765551 2.509856 10 H 3.450171 3.683131 4.243417 3.745473 2.722367 11 H 2.722601 2.434355 3.674330 3.120404 3.449862 12 H 2.724058 2.997349 3.725323 2.530134 2.728225 13 N 1.533474 2.142140 2.126298 2.141205 1.531997 14 C 2.494470 2.741282 2.634902 3.434857 2.496849 15 H 2.688646 2.475946 2.956711 3.692632 3.424413 16 H 3.425281 3.716070 3.634256 4.238766 2.685768 17 O 2.746276 3.189835 2.286983 3.696516 2.769040 18 H 3.705584 4.031130 3.199791 4.681322 3.598975 6 7 8 9 10 6 H 0.000000 7 H 1.793198 0.000000 8 H 1.803939 1.792852 0.000000 9 C 3.427265 2.679598 2.770387 0.000000 10 H 3.672355 2.433159 3.123238 1.091370 0.000000 11 H 4.239405 3.681793 3.750414 1.091322 1.795049 12 H 3.727863 3.000493 2.539171 1.090627 1.788969 13 N 2.122208 2.141483 2.141116 1.523244 2.140688 14 C 2.631561 2.749124 3.436830 2.494651 2.714407 15 H 3.634482 3.715338 4.237046 2.659762 3.009443 16 H 2.940611 2.479435 3.694206 2.675251 2.431871 17 O 2.308844 3.228208 3.710597 3.690318 3.992149 18 H 3.069867 3.869142 4.598916 4.469089 4.625939 11 12 13 14 15 11 H 0.000000 12 H 1.789003 0.000000 13 N 2.140140 2.133589 0.000000 14 C 2.708233 3.436513 1.538035 0.000000 15 H 2.408628 3.651538 2.122486 1.095679 0.000000 16 H 3.021337 3.666960 2.125486 1.095727 1.802276 17 O 3.976930 4.461277 2.332881 1.423760 2.122657 18 H 4.681295 5.325542 3.229881 2.011446 2.532812 16 17 18 16 H 0.000000 17 O 2.128050 0.000000 18 H 2.401232 0.992662 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5024983 2.6980620 2.6949878 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 78 basis functions, 126 primitive gaussians, 78 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 283.7200773821 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 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 and R2 ints in memory in canonical form, NReq=10579466. SCF Done: E(UB3LYP) = -287.806312964 A.U. after 8 cycles Convg = 0.9859D-08 -V/T = 2.0095 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000074868 -0.000117031 0.000046715 2 1 0.000028771 -0.000029942 0.000006896 3 1 0.000015478 0.000018738 -0.000034805 4 1 0.000007764 0.000021352 0.000007688 5 6 0.000076918 -0.000101787 0.000053775 6 1 0.000036162 0.000103932 0.000034134 7 1 0.000003389 -0.000029459 -0.000015147 8 1 -0.000026142 0.000019746 -0.000012853 9 6 0.000000851 -0.000073481 0.000050446 10 1 -0.000005178 -0.000001937 -0.000013537 11 1 0.000009416 0.000001335 0.000007918 12 1 -0.000007800 -0.000017959 0.000013873 13 7 0.000018976 0.000244039 -0.000134513 14 6 0.000059506 -0.000225619 0.000131079 15 1 0.000043347 0.000044378 -0.000026001 16 1 -0.000030873 0.000041871 -0.000049941 17 8 -0.000269071 -0.000040157 0.000075048 18 1 0.000113353 0.000141982 -0.000140776 ------------------------------------------------------------------- Cartesian Forces: Max 0.000269071 RMS 0.000081779 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000204508 RMS 0.000045502 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 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 22 23 24 25 26 27 28 29 30 20 31 33 32 35 36 37 DE= -2.70D-05 DEPred=-2.68D-05 R= 1.01D+00 SS= 1.41D+00 RLast= 3.58D-02 DXNew= 8.4090D-02 1.0734D-01 Trust test= 1.01D+00 RLast= 3.58D-02 DXMaxT set to 8.41D-02 ITU= 1 -1 0 -1 -1 0 0 0 0 0 0 0 0 1 -1 -1 -1 1 1 0 ITU= 0 0 0 0 1 1 1 1 1 1 0 0 1 0 -1 1 0 Eigenvalues --- -2.67401 0.00000 0.00182 0.00233 0.00268 Eigenvalues --- 0.00786 0.03883 0.04783 0.05131 0.05740 Eigenvalues --- 0.05850 0.05897 0.05922 0.05989 0.06064 Eigenvalues --- 0.06089 0.07262 0.10645 0.12222 0.14094 Eigenvalues --- 0.14361 0.14844 0.15793 0.15870 0.15970 Eigenvalues --- 0.15993 0.16002 0.16028 0.16140 0.16876 Eigenvalues --- 0.17884 0.24720 0.27605 0.30966 0.31440 Eigenvalues --- 0.34025 0.34709 0.34771 0.34804 0.34812 Eigenvalues --- 0.34815 0.34819 0.34855 0.34929 0.35579 Eigenvalues --- 0.37217 0.44813 0.45567 Eigenvalue 2 is 4.50D-07 Eigenvector: A32 A31 D36 D30 D33 1 0.89274 0.39669 0.07229 0.06553 0.06528 D34 D28 D31 D35 R13 1 0.06372 0.05696 0.05672 0.04193 0.03891 Use linear search instead of GDIIS. RFO step: Lambda=-2.67401055D+00 EMin=-2.67401055D+00 Mixed 1 eigenvectors in step. Raw Step.Grad= 1.96D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 2.10D-01 in eigenvector direction(s). Step.Grad= -1.04D-05. Quartic linear search produced a step of 0.00730. Maximum step size ( 0.084) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.05545732 RMS(Int)= 0.00260339 Iteration 2 RMS(Cart)= 0.00470171 RMS(Int)= 0.00025286 Iteration 3 RMS(Cart)= 0.00002097 RMS(Int)= 0.00025250 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00025250 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06248 0.00003 0.00000 -0.00142 -0.00141 2.06106 R2 2.05581 0.00004 0.00000 0.00889 0.00889 2.06470 R3 2.06005 -0.00001 0.00000 -0.00189 -0.00188 2.05816 R4 2.89785 -0.00004 -0.00004 0.02316 0.02312 2.92097 R5 2.05537 0.00008 0.00000 0.01222 0.01222 2.06760 R6 2.06274 0.00003 0.00000 0.00015 0.00015 2.06290 R7 2.05997 -0.00001 0.00000 -0.00263 -0.00262 2.05735 R8 2.89506 -0.00009 -0.00003 -0.00187 -0.00191 2.89315 R9 2.06239 0.00001 0.00000 0.00049 0.00050 2.06289 R10 2.06230 0.00001 0.00000 -0.00125 -0.00125 2.06105 R11 2.06099 0.00002 0.00001 -0.00069 -0.00068 2.06030 R12 2.87851 0.00008 -0.00001 -0.02380 -0.02381 2.85470 R13 2.90647 -0.00002 0.00003 0.02534 0.02537 2.93184 R14 2.07053 0.00004 -0.00002 0.00491 0.00489 2.07542 R15 2.07062 0.00003 -0.00002 0.00259 0.00257 2.07319 R16 2.69052 0.00012 0.00002 0.08356 0.08358 2.77409 R17 1.87586 0.00020 0.00000 0.03766 0.03766 1.91352 A1 1.93054 0.00003 0.00001 -0.00912 -0.00912 1.92143 A2 1.92996 -0.00001 -0.00001 -0.00246 -0.00247 1.92748 A3 1.88862 -0.00001 0.00000 0.00062 0.00062 1.88924 A4 1.95269 0.00000 -0.00001 -0.00216 -0.00220 1.95049 A5 1.87083 -0.00005 -0.00001 0.01226 0.01223 1.88306 A6 1.88863 0.00004 0.00001 0.00169 0.00168 1.89031 A7 1.93287 0.00006 0.00000 0.00061 0.00062 1.93348 A8 1.95232 0.00000 0.00000 0.00271 0.00269 1.95501 A9 1.86731 -0.00010 0.00000 -0.00758 -0.00758 1.85974 A10 1.92909 -0.00001 -0.00001 0.00213 0.00212 1.93121 A11 1.88934 0.00000 0.00000 0.00262 0.00262 1.89195 A12 1.89029 0.00006 0.00001 -0.00082 -0.00082 1.88947 A13 1.93124 0.00000 0.00000 0.00494 0.00493 1.93617 A14 1.92239 0.00000 0.00000 0.00687 0.00685 1.92924 A15 1.89882 -0.00001 0.00000 -0.00153 -0.00155 1.89727 A16 1.92251 0.00000 -0.00001 0.00882 0.00875 1.93126 A17 1.89813 -0.00001 0.00000 -0.00782 -0.00784 1.89028 A18 1.88994 0.00001 0.00000 -0.01199 -0.01202 1.87791 A19 1.90925 -0.00004 0.00002 -0.00311 -0.00306 1.90620 A20 1.92575 -0.00003 0.00002 -0.00584 -0.00586 1.91989 A21 1.89559 0.00006 -0.00002 0.01081 0.01077 1.90636 A22 1.92804 0.00003 0.00001 0.00595 0.00597 1.93401 A23 1.89959 -0.00003 -0.00001 -0.01387 -0.01386 1.88573 A24 1.90511 0.00001 -0.00002 0.00605 0.00605 1.91116 A25 1.85310 0.00008 0.00000 0.03773 0.03721 1.89031 A26 1.85699 0.00005 0.00001 0.04904 0.04865 1.90564 A27 1.81283 0.00000 -0.00001 -0.14170 -0.14118 1.67165 A28 1.93134 -0.00003 0.00008 -0.02292 -0.02420 1.90714 A29 1.99286 -0.00002 -0.00006 0.04579 0.04617 2.03903 A30 2.00087 -0.00007 -0.00003 0.02673 0.02753 2.02840 A31 4.18199 -0.00013 0.00001 0.06022 0.06024 4.24223 A32 2.34213 -0.00006 -0.00002 -0.02299 -0.02301 2.31913 D1 3.07847 0.00000 -0.00002 0.00463 0.00462 3.08309 D2 0.95397 0.00001 -0.00006 0.00301 0.00294 0.95691 D3 -1.13357 -0.00002 -0.00003 -0.00757 -0.00760 -1.14117 D4 -1.12217 0.00000 -0.00001 0.00093 0.00093 -1.12124 D5 3.03652 0.00001 -0.00005 -0.00068 -0.00075 3.03576 D6 0.94898 -0.00002 -0.00002 -0.01127 -0.01130 0.93768 D7 0.98666 0.00000 -0.00002 0.00627 0.00627 0.99294 D8 -1.13784 0.00001 -0.00006 0.00465 0.00459 -1.13324 D9 3.05781 -0.00003 -0.00003 -0.00594 -0.00595 3.05186 D10 1.12683 0.00002 0.00001 0.00289 0.00293 1.12975 D11 -3.03324 -0.00003 0.00005 -0.00261 -0.00256 -3.03580 D12 -0.94184 -0.00002 0.00003 -0.00024 -0.00024 -0.94207 D13 -3.07262 0.00002 0.00002 0.00084 0.00088 -3.07173 D14 -0.94950 -0.00003 0.00006 -0.00465 -0.00460 -0.95410 D15 1.14191 -0.00001 0.00003 -0.00229 -0.00228 1.13963 D16 -0.98049 0.00004 0.00001 0.00442 0.00445 -0.97604 D17 1.14262 -0.00001 0.00005 -0.00108 -0.00103 1.14159 D18 -3.04916 0.00000 0.00003 0.00129 0.00129 -3.04787 D19 -3.13995 -0.00003 0.00001 -0.00487 -0.00485 3.13839 D20 1.02990 0.00002 -0.00004 -0.00103 -0.00106 1.02884 D21 -1.05818 0.00003 -0.00002 0.00860 0.00856 -1.04962 D22 -1.03513 -0.00004 0.00001 -0.00446 -0.00445 -1.03958 D23 3.13471 0.00001 -0.00003 -0.00061 -0.00065 3.13406 D24 1.04663 0.00003 -0.00002 0.00902 0.00897 1.05560 D25 1.05392 -0.00004 0.00001 -0.00529 -0.00526 1.04867 D26 -1.05942 0.00001 -0.00003 -0.00145 -0.00146 -1.06088 D27 3.13569 0.00003 -0.00002 0.00819 0.00816 -3.13934 D28 1.08368 -0.00001 -0.00009 -0.00368 -0.00423 1.07945 D29 -3.14140 0.00003 0.00001 0.01209 0.01276 -3.12864 D30 -1.02339 -0.00002 -0.00002 -0.00454 -0.00463 -1.02802 D31 -3.12227 -0.00003 -0.00008 -0.00915 -0.00974 -3.13202 D32 -1.06417 0.00000 0.00002 0.00661 0.00725 -1.05692 D33 1.05384 -0.00005 -0.00001 -0.01001 -0.01014 1.04370 D34 -1.01670 -0.00001 -0.00008 -0.00666 -0.00729 -1.02398 D35 1.04141 0.00003 0.00001 0.00910 0.00970 1.05111 D36 -3.12377 -0.00003 -0.00002 -0.00752 -0.00769 -3.13145 Item Value Threshold Converged? Maximum Force 0.000205 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.238742 0.001800 NO RMS Displacement 0.058396 0.001200 NO Predicted change in Energy=-5.925677D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.418116 -2.899703 1.310956 2 1 0 4.506701 -2.964832 1.328206 3 1 0 3.105297 -1.853545 1.272762 4 1 0 2.992526 -3.417200 2.169607 5 6 0 1.381109 -3.589153 0.020126 6 1 0 1.072806 -2.541060 -0.039555 7 1 0 1.038125 -4.144190 -0.855071 8 1 0 1.035066 -4.064776 0.936262 9 6 0 3.444692 -5.005844 -0.042592 10 1 0 3.072535 -5.476529 -0.954524 11 1 0 4.534438 -4.961208 -0.043870 12 1 0 3.082639 -5.537761 0.837556 13 7 0 2.912080 -3.593869 0.025933 14 6 0 3.399804 -2.795706 -1.211844 15 1 0 4.498017 -2.804744 -1.217333 16 1 0 3.029155 -3.281472 -2.123024 17 8 0 2.749502 -1.533423 -0.839377 18 1 0 2.773181 -0.933241 -1.654586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090668 0.000000 3 H 1.092595 1.789404 0.000000 4 H 1.089134 1.790341 1.806119 0.000000 5 C 2.508182 3.445312 2.748500 2.691932 0.000000 6 H 2.730016 3.720482 2.515128 3.055052 1.094126 7 H 3.450329 4.264809 3.748056 3.673809 1.091638 8 H 2.678939 3.662751 3.047725 2.402528 1.088700 9 C 2.503722 2.678186 3.432541 2.760810 2.503861 10 H 3.448457 3.684604 4.252986 3.742651 2.715337 11 H 2.707679 2.422576 3.665178 3.108204 3.439493 12 H 2.701111 2.981385 3.709901 2.505845 2.713018 13 N 1.545711 2.152770 2.149569 2.152446 1.530989 14 C 2.525008 2.775910 2.673512 3.462130 2.494481 15 H 2.750899 2.550582 3.007495 3.756723 3.444084 16 H 3.476961 3.767545 3.684581 4.294933 2.720995 17 O 2.633951 3.136096 2.165687 3.558323 2.614817 18 H 3.616262 4.003686 3.086523 4.565372 3.434588 6 7 8 9 10 6 H 0.000000 7 H 1.798970 0.000000 8 H 1.809794 1.793095 0.000000 9 C 3.420674 2.682188 2.765874 0.000000 10 H 3.667842 2.433895 3.117595 1.091634 0.000000 11 H 4.223746 3.681001 3.742974 1.090661 1.797778 12 H 3.713350 2.997843 2.524278 1.090266 1.793154 13 N 2.120289 2.142598 2.138606 1.510643 2.128720 14 C 2.618020 2.742849 3.437569 2.500775 2.712956 15 H 3.631634 3.727761 4.268218 2.708201 3.039655 16 H 2.952348 2.513203 3.734861 2.733922 2.487077 17 O 2.113376 3.121724 3.535524 3.629857 3.957992 18 H 2.843358 3.736286 4.420413 4.431202 4.606644 11 12 13 14 15 11 H 0.000000 12 H 1.793613 0.000000 13 N 2.122859 2.113418 0.000000 14 C 2.709420 3.437950 1.551461 0.000000 15 H 2.455337 3.700709 2.164168 1.098264 0.000000 16 H 3.067617 3.722732 2.174699 1.097087 1.790280 17 O 3.945699 4.354057 2.240677 1.467986 2.194633 18 H 4.681982 5.244820 3.149981 2.014312 2.582398 16 17 18 16 H 0.000000 17 O 2.186695 0.000000 18 H 2.408142 1.012593 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4875575 2.7910599 2.7720357 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 78 basis functions, 126 primitive gaussians, 78 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.7077627501 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not 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 and R2 ints in memory in canonical form, NReq=10579466. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -287.799458160 A.U. after 11 cycles Convg = 0.5613D-08 -V/T = 2.0098 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000207512 0.003222395 -0.002964747 2 1 0.000714606 -0.001014128 -0.000657208 3 1 0.000002949 -0.004984791 -0.000721696 4 1 -0.000872365 -0.001550500 -0.000419161 5 6 -0.003268402 0.003093406 0.000633188 6 1 0.000657596 -0.006591439 0.001047345 7 1 0.000281692 -0.000439068 0.000037135 8 1 -0.000149379 -0.001006243 0.000712270 9 6 -0.000192724 -0.003057832 0.001474505 10 1 0.000378493 -0.000965516 0.000526093 11 1 0.000508412 -0.001732902 0.000235747 12 1 0.001338239 -0.002589956 -0.000594004 13 7 0.005992075 -0.003585569 -0.004092101 14 6 -0.014921328 0.009406153 0.025536484 15 1 -0.002779193 0.005085032 0.004500230 16 1 -0.005089375 0.001772547 0.003671376 17 8 0.019201802 0.006861964 -0.041872356 18 1 -0.002010609 -0.001923555 0.012946899 ------------------------------------------------------------------- Cartesian Forces: Max 0.041872356 RMS 0.008178535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.063541422 RMS 0.008301016 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 -- RFO/linear search Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 22 23 24 25 26 27 28 29 30 20 31 33 32 35 36 38 37 ITU= 0 1 -1 0 -1 -1 0 0 0 0 0 0 0 0 1 -1 -1 -1 1 1 ITU= 0 0 0 0 0 1 1 1 1 1 1 0 0 1 0 -1 1 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.99848. Iteration 1 RMS(Cart)= 0.05961365 RMS(Int)= 0.00308469 Iteration 2 RMS(Cart)= 0.00396461 RMS(Int)= 0.00001295 Iteration 3 RMS(Cart)= 0.00001822 RMS(Int)= 0.00000038 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06106 0.00076 0.00141 0.00000 0.00141 2.06247 R2 2.06470 -0.00526 -0.00888 0.00000 -0.00888 2.05583 R3 2.05816 0.00075 0.00188 0.00000 0.00188 2.06005 R4 2.92097 -0.00632 -0.02309 0.00000 -0.02309 2.89788 R5 2.06760 -0.00655 -0.01221 0.00000 -0.01221 2.05539 R6 2.06290 0.00010 -0.00015 0.00000 -0.00015 2.06274 R7 2.05735 0.00108 0.00262 0.00000 0.00262 2.05996 R8 2.89315 0.00246 0.00190 0.00000 0.00190 2.89505 R9 2.06289 -0.00015 -0.00050 0.00000 -0.00050 2.06239 R10 2.06105 0.00043 0.00125 0.00000 0.00125 2.06230 R11 2.06030 0.00035 0.00068 0.00000 0.00068 2.06098 R12 2.85470 0.00844 0.02378 0.00000 0.02378 2.87848 R13 2.93184 0.00575 -0.02533 0.00000 -0.02533 2.90650 R14 2.07542 -0.00284 -0.00488 0.00000 -0.00488 2.07054 R15 2.07319 -0.00211 -0.00257 0.00000 -0.00257 2.07063 R16 2.77409 -0.01032 -0.08345 0.00000 -0.08345 2.69064 R17 1.91352 -0.01161 -0.03761 0.00000 -0.03761 1.87592 A1 1.92143 0.00195 0.00910 0.00000 0.00910 1.93053 A2 1.92748 0.00118 0.00247 0.00000 0.00247 1.92995 A3 1.88924 -0.00072 -0.00062 0.00000 -0.00062 1.88862 A4 1.95049 0.00147 0.00220 0.00000 0.00220 1.95269 A5 1.88306 -0.00197 -0.01221 0.00000 -0.01221 1.87085 A6 1.89031 -0.00213 -0.00168 0.00000 -0.00168 1.88863 A7 1.93348 -0.00016 -0.00062 0.00000 -0.00062 1.93287 A8 1.95501 -0.00057 -0.00269 0.00000 -0.00269 1.95232 A9 1.85974 0.00221 0.00757 0.00000 0.00757 1.86730 A10 1.93121 0.00000 -0.00212 0.00000 -0.00212 1.92909 A11 1.89195 -0.00075 -0.00261 0.00000 -0.00261 1.88934 A12 1.88947 -0.00068 0.00082 0.00000 0.00082 1.89029 A13 1.93617 -0.00133 -0.00493 0.00000 -0.00493 1.93124 A14 1.92924 -0.00216 -0.00683 0.00000 -0.00683 1.92240 A15 1.89727 0.00065 0.00155 0.00000 0.00155 1.89882 A16 1.93126 -0.00250 -0.00874 0.00000 -0.00874 1.92252 A17 1.89028 0.00178 0.00783 0.00000 0.00783 1.89811 A18 1.87791 0.00386 0.01201 0.00000 0.01201 1.88992 A19 1.90620 0.00032 0.00305 0.00000 0.00305 1.90925 A20 1.91989 0.00030 0.00585 0.00000 0.00585 1.92574 A21 1.90636 -0.00051 -0.01076 0.00000 -0.01076 1.89561 A22 1.93401 -0.00270 -0.00596 0.00000 -0.00596 1.92805 A23 1.88573 0.00391 0.01384 0.00000 0.01384 1.89957 A24 1.91116 -0.00125 -0.00604 0.00000 -0.00604 1.90512 A25 1.89031 -0.00694 -0.03715 0.00000 -0.03715 1.85316 A26 1.90564 -0.01058 -0.04857 0.00000 -0.04857 1.85707 A27 1.67165 0.06354 0.14096 0.00000 0.14096 1.81261 A28 1.90714 0.00307 0.02416 0.00000 0.02416 1.93130 A29 2.03903 -0.02210 -0.04610 0.00000 -0.04610 1.99293 A30 2.02840 -0.01937 -0.02749 0.00000 -0.02749 2.00091 A31 4.24223 -0.00963 -0.06015 0.00000 -0.06015 4.18208 A32 2.31913 0.00368 0.02297 0.00000 0.02297 2.34210 D1 3.08309 -0.00264 -0.00462 0.00000 -0.00462 3.07848 D2 0.95691 0.00030 -0.00294 0.00000 -0.00294 0.95397 D3 -1.14117 0.00198 0.00759 0.00000 0.00759 -1.13358 D4 -1.12124 -0.00182 -0.00093 0.00000 -0.00093 -1.12217 D5 3.03576 0.00112 0.00075 0.00000 0.00075 3.03651 D6 0.93768 0.00280 0.01128 0.00000 0.01128 0.94896 D7 0.99294 -0.00243 -0.00626 0.00000 -0.00626 0.98667 D8 -1.13324 0.00051 -0.00459 0.00000 -0.00459 -1.13783 D9 3.05186 0.00218 0.00594 0.00000 0.00594 3.05780 D10 1.12975 0.00066 -0.00292 0.00000 -0.00292 1.12683 D11 -3.03580 -0.00048 0.00255 0.00000 0.00255 -3.03324 D12 -0.94207 -0.00116 0.00024 0.00000 0.00024 -0.94184 D13 -3.07173 0.00128 -0.00088 0.00000 -0.00088 -3.07262 D14 -0.95410 0.00015 0.00459 0.00000 0.00459 -0.94951 D15 1.13963 -0.00054 0.00228 0.00000 0.00228 1.14190 D16 -0.97604 0.00046 -0.00445 0.00000 -0.00445 -0.98049 D17 1.14159 -0.00067 0.00103 0.00000 0.00103 1.14262 D18 -3.04787 -0.00136 -0.00129 0.00000 -0.00129 -3.04915 D19 3.13839 0.00008 0.00484 0.00000 0.00484 -3.13995 D20 1.02884 0.00123 0.00106 0.00000 0.00106 1.02990 D21 -1.04962 -0.00115 -0.00855 0.00000 -0.00855 -1.05817 D22 -1.03958 -0.00009 0.00444 0.00000 0.00444 -1.03514 D23 3.13406 0.00106 0.00065 0.00000 0.00065 3.13471 D24 1.05560 -0.00132 -0.00895 0.00000 -0.00895 1.04665 D25 1.04867 0.00009 0.00525 0.00000 0.00525 1.05392 D26 -1.06088 0.00124 0.00146 0.00000 0.00146 -1.05942 D27 -3.13934 -0.00114 -0.00814 0.00000 -0.00814 3.13570 D28 1.07945 0.00214 0.00423 0.00000 0.00423 1.08368 D29 -3.12864 -0.00423 -0.01274 0.00000 -0.01274 -3.14138 D30 -1.02802 0.00034 0.00463 0.00000 0.00463 -1.02339 D31 -3.13202 0.00449 0.00973 0.00000 0.00973 -3.12229 D32 -1.05692 -0.00187 -0.00724 0.00000 -0.00724 -1.06416 D33 1.04370 0.00269 0.01013 0.00000 0.01013 1.05383 D34 -1.02398 0.00286 0.00728 0.00000 0.00728 -1.01671 D35 1.05111 -0.00351 -0.00969 0.00000 -0.00969 1.04142 D36 -3.13145 0.00105 0.00768 0.00000 0.00768 -3.12378 Item Value Threshold Converged? Maximum Force 0.063541 0.000450 NO RMS Force 0.008301 0.000300 NO Maximum Displacement 0.238380 0.001800 NO RMS Displacement 0.058310 0.001200 NO Predicted change in Energy=-2.782235D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.405155 -2.902630 1.315942 2 1 0 4.495353 -2.954055 1.319156 3 1 0 3.070665 -1.867967 1.282668 4 1 0 2.993916 -3.435160 2.173657 5 6 0 1.365224 -3.607857 0.051025 6 1 0 1.031328 -2.573485 0.010919 7 1 0 1.025290 -4.158241 -0.828190 8 1 0 1.037029 -4.105196 0.963840 9 6 0 3.450589 -5.000042 -0.060360 10 1 0 3.075423 -5.460299 -0.976058 11 1 0 4.540703 -4.950366 -0.073209 12 1 0 3.110335 -5.562899 0.809631 13 7 0 2.897001 -3.584516 0.039850 14 6 0 3.372403 -2.769519 -1.174805 15 1 0 4.467477 -2.797910 -1.151818 16 1 0 2.990913 -3.286193 -2.062576 17 8 0 2.817659 -1.476567 -0.956136 18 1 0 2.899326 -0.905354 -1.763902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091414 0.000000 3 H 1.087896 1.791830 0.000000 4 H 1.090130 1.793306 1.804396 0.000000 5 C 2.501736 3.439960 2.729961 2.681050 0.000000 6 H 2.728823 3.722336 2.504794 3.044942 1.087667 7 H 3.440584 4.254703 3.726209 3.661887 1.091557 8 H 2.679210 3.662155 3.040151 2.396250 1.090086 9 C 2.509065 2.679675 3.428987 2.765544 2.509847 10 H 3.450168 3.683133 4.243432 3.745469 2.722356 11 H 2.722578 2.434337 3.674316 3.120385 3.449846 12 H 2.724023 2.997325 3.725299 2.530097 2.728201 13 N 1.533493 2.142157 2.126334 2.141222 1.531996 14 C 2.494516 2.741334 2.634960 3.434899 2.496846 15 H 2.688742 2.476060 2.956789 3.692730 3.424444 16 H 3.425361 3.716149 3.634334 4.238852 2.685823 17 O 2.746115 3.189762 2.286799 3.696317 2.768816 18 H 3.705457 4.031095 3.199620 4.681158 3.598743 6 7 8 9 10 6 H 0.000000 7 H 1.793207 0.000000 8 H 1.803948 1.792852 0.000000 9 C 3.427255 2.679602 2.770380 0.000000 10 H 3.672349 2.433160 3.123229 1.091371 0.000000 11 H 4.239382 3.681792 3.750403 1.091321 1.795053 12 H 3.727842 3.000489 2.539149 1.090626 1.788975 13 N 2.122205 2.141484 2.141112 1.523225 2.140669 14 C 2.631540 2.749115 3.436831 2.494661 2.714405 15 H 3.634480 3.715358 4.237095 2.659836 3.009489 16 H 2.940631 2.479487 3.694269 2.675341 2.431954 17 O 2.308550 3.228055 3.710343 3.690243 3.992113 18 H 3.069538 3.868959 4.598664 4.469051 4.625931 11 12 13 14 15 11 H 0.000000 12 H 1.789010 0.000000 13 N 2.140114 2.133558 0.000000 14 C 2.708235 3.436515 1.538056 0.000000 15 H 2.408699 3.651614 2.122550 1.095683 0.000000 16 H 3.021408 3.667046 2.125561 1.095729 1.802259 17 O 3.976899 4.461133 2.332753 1.423827 2.122767 18 H 4.681313 5.325441 3.229774 2.011455 2.532886 16 17 18 16 H 0.000000 17 O 2.128139 0.000000 18 H 2.401247 0.992693 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5024791 2.6981794 2.6951019 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 78 basis functions, 126 primitive gaussians, 78 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 283.7211594031 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not 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 and R2 ints in memory in canonical form, NReq=10579466. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -287.806312978 A.U. after 11 cycles Convg = 0.6308D-08 -V/T = 2.0095 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000074976 -0.000111512 0.000041113 2 1 0.000029791 -0.000031359 0.000005873 3 1 0.000015403 0.000011415 -0.000036543 4 1 0.000006420 0.000019013 0.000006945 5 6 0.000072777 -0.000095251 0.000054099 6 1 0.000037849 0.000094760 0.000035042 7 1 0.000003747 -0.000029963 -0.000015057 8 1 -0.000026311 0.000018428 -0.000011788 9 6 0.000000684 -0.000077788 0.000052347 10 1 -0.000004569 -0.000003420 -0.000012749 11 1 0.000010167 -0.000001311 0.000008234 12 1 -0.000005705 -0.000021735 0.000012788 13 7 0.000028754 0.000240612 -0.000142231 14 6 0.000033843 -0.000204951 0.000170628 15 1 0.000038598 0.000052659 -0.000019597 16 1 -0.000038250 0.000045139 -0.000044096 17 8 -0.000237676 -0.000042503 0.000015270 18 1 0.000109456 0.000137766 -0.000120278 ------------------------------------------------------------------- Cartesian Forces: Max 0.000240612 RMS 0.000078190 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000185079 RMS 0.000045106 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 Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 22 23 24 25 26 27 28 29 30 20 31 33 32 35 36 38 39 ITU= 0 0 1 -1 0 -1 -1 0 0 0 0 0 0 0 0 1 -1 -1 -1 1 ITU= 1 0 0 0 0 0 1 1 1 1 1 1 0 0 1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00176 0.00230 0.00257 0.00723 Eigenvalues --- 0.03533 0.04216 0.04905 0.05090 0.05830 Eigenvalues --- 0.05904 0.05921 0.05971 0.05992 0.06071 Eigenvalues --- 0.06608 0.08290 0.10799 0.12559 0.14082 Eigenvalues --- 0.14872 0.15485 0.15852 0.15959 0.15993 Eigenvalues --- 0.16001 0.16024 0.16085 0.16919 0.17265 Eigenvalues --- 0.23991 0.26166 0.28111 0.31213 0.32204 Eigenvalues --- 0.34232 0.34713 0.34769 0.34811 0.34815 Eigenvalues --- 0.34816 0.34844 0.34877 0.35165 0.36140 Eigenvalues --- 0.37268 0.41731 0.57005 RFO step: Lambda=-1.37786107D-04 EMin= 6.12822914D-09 Quartic linear search produced a step of -0.01478. Maximum step size ( 0.084) exceeded in Quadratic search. -- Step size scaled by 0.087 Iteration 1 RMS(Cart)= 0.00652831 RMS(Int)= 0.00048786 Iteration 2 RMS(Cart)= 0.00045230 RMS(Int)= 0.00000106 Iteration 3 RMS(Cart)= 0.00000114 RMS(Int)= 0.00000045 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06247 0.00003 0.00000 0.00017 0.00017 2.06265 R2 2.05583 0.00003 0.00000 -0.00003 -0.00003 2.05580 R3 2.06005 -0.00001 0.00000 -0.00015 -0.00015 2.05990 R4 2.89788 -0.00005 0.00000 0.00005 0.00005 2.89793 R5 2.05539 0.00008 0.00000 0.00031 0.00031 2.05571 R6 2.06274 0.00003 0.00000 0.00017 0.00017 2.06291 R7 2.05996 -0.00001 0.00000 -0.00016 -0.00016 2.05980 R8 2.89505 -0.00009 0.00000 0.00067 0.00067 2.89572 R9 2.06239 0.00001 0.00000 0.00013 0.00013 2.06252 R10 2.06230 0.00001 0.00000 0.00012 0.00012 2.06242 R11 2.06098 0.00002 0.00000 0.00007 0.00007 2.06106 R12 2.87848 0.00009 0.00000 0.00136 0.00136 2.87984 R13 2.90650 -0.00002 0.00000 -0.00307 -0.00307 2.90343 R14 2.07054 0.00004 0.00000 0.00072 0.00072 2.07126 R15 2.07063 0.00003 0.00000 0.00066 0.00066 2.07129 R16 2.69064 0.00010 0.00000 0.00140 0.00140 2.69204 R17 1.87592 0.00019 0.00000 0.00161 0.00161 1.87753 A1 1.93053 0.00003 0.00000 0.00090 0.00089 1.93143 A2 1.92995 -0.00001 0.00000 0.00040 0.00040 1.93035 A3 1.88862 -0.00001 0.00000 -0.00049 -0.00049 1.88813 A4 1.95269 0.00001 0.00000 0.00027 0.00027 1.95296 A5 1.87085 -0.00006 0.00000 -0.00147 -0.00147 1.86938 A6 1.88863 0.00004 0.00000 0.00029 0.00029 1.88892 A7 1.93287 0.00006 0.00000 -0.00010 -0.00010 1.93277 A8 1.95232 0.00000 0.00000 0.00080 0.00080 1.95312 A9 1.86730 -0.00010 0.00000 -0.00049 -0.00049 1.86681 A10 1.92909 -0.00001 0.00000 0.00056 0.00056 1.92965 A11 1.88934 -0.00001 0.00000 -0.00090 -0.00090 1.88844 A12 1.89029 0.00006 0.00000 0.00004 0.00004 1.89033 A13 1.93124 0.00000 0.00000 0.00028 0.00028 1.93153 A14 1.92240 -0.00001 0.00000 0.00057 0.00057 1.92297 A15 1.89882 -0.00001 0.00000 -0.00054 -0.00054 1.89828 A16 1.92252 -0.00001 0.00000 0.00056 0.00056 1.92309 A17 1.89811 0.00000 0.00000 -0.00024 -0.00024 1.89787 A18 1.88992 0.00002 0.00000 -0.00067 -0.00067 1.88925 A19 1.90925 -0.00004 0.00000 -0.00112 -0.00112 1.90813 A20 1.92574 -0.00003 0.00000 -0.00082 -0.00082 1.92492 A21 1.89561 0.00006 0.00000 0.00199 0.00199 1.89760 A22 1.92805 0.00002 0.00000 -0.00102 -0.00102 1.92703 A23 1.89957 -0.00003 0.00000 0.00033 0.00033 1.89990 A24 1.90512 0.00001 0.00000 0.00071 0.00071 1.90583 A25 1.85316 0.00007 0.00000 0.00166 0.00166 1.85482 A26 1.85707 0.00004 0.00000 -0.00025 -0.00025 1.85682 A27 1.81261 0.00008 0.00000 0.00008 0.00008 1.81269 A28 1.93130 -0.00002 0.00000 0.00090 0.00090 1.93221 A29 1.99293 -0.00005 0.00000 0.00003 0.00003 1.99296 A30 2.00091 -0.00009 0.00000 -0.00218 -0.00218 1.99873 A31 4.18208 -0.00015 0.00000 -0.03385 -0.03385 4.14824 A32 2.34210 -0.00006 0.00000 -0.07669 -0.07669 2.26541 D1 3.07848 0.00000 0.00000 -0.00299 -0.00299 3.07549 D2 0.95397 0.00001 0.00000 -0.00047 -0.00047 0.95351 D3 -1.13358 -0.00002 0.00000 -0.00207 -0.00207 -1.13565 D4 -1.12217 0.00000 0.00000 -0.00301 -0.00300 -1.12517 D5 3.03651 0.00001 0.00000 -0.00048 -0.00048 3.03603 D6 0.94896 -0.00002 0.00000 -0.00209 -0.00209 0.94687 D7 0.98667 -0.00001 0.00000 -0.00336 -0.00336 0.98332 D8 -1.13783 0.00001 0.00000 -0.00083 -0.00083 -1.13866 D9 3.05780 -0.00002 0.00000 -0.00244 -0.00244 3.05536 D10 1.12683 0.00002 0.00000 0.00111 0.00111 1.12794 D11 -3.03324 -0.00003 0.00000 -0.00130 -0.00130 -3.03454 D12 -0.94184 -0.00002 0.00000 -0.00084 -0.00084 -0.94268 D13 -3.07262 0.00002 0.00000 0.00024 0.00024 -3.07237 D14 -0.94951 -0.00003 0.00000 -0.00216 -0.00216 -0.95167 D15 1.14190 -0.00001 0.00000 -0.00171 -0.00171 1.14020 D16 -0.98049 0.00004 0.00000 0.00042 0.00042 -0.98007 D17 1.14262 -0.00001 0.00000 -0.00199 -0.00198 1.14064 D18 -3.04915 0.00000 0.00000 -0.00153 -0.00153 -3.05068 D19 -3.13995 -0.00003 0.00000 -0.00011 -0.00011 -3.14006 D20 1.02990 0.00002 0.00000 0.00250 0.00250 1.03240 D21 -1.05817 0.00003 0.00000 0.00228 0.00228 -1.05589 D22 -1.03514 -0.00004 0.00000 -0.00024 -0.00023 -1.03537 D23 3.13471 0.00002 0.00000 0.00238 0.00238 3.13709 D24 1.04665 0.00003 0.00000 0.00215 0.00215 1.04880 D25 1.05392 -0.00004 0.00000 -0.00009 -0.00009 1.05383 D26 -1.05942 0.00002 0.00000 0.00253 0.00253 -1.05689 D27 3.13570 0.00003 0.00000 0.00230 0.00230 3.13801 D28 1.08368 -0.00001 0.00000 -0.00512 -0.00512 1.07855 D29 -3.14138 0.00003 0.00000 -0.00340 -0.00340 3.13841 D30 -1.02339 -0.00002 0.00000 -0.00596 -0.00596 -1.02935 D31 -3.12229 -0.00003 0.00000 -0.00513 -0.00513 -3.12742 D32 -1.06416 0.00000 0.00000 -0.00340 -0.00340 -1.06756 D33 1.05383 -0.00005 0.00000 -0.00597 -0.00597 1.04786 D34 -1.01671 -0.00001 0.00000 -0.00575 -0.00575 -1.02246 D35 1.04142 0.00002 0.00000 -0.00402 -0.00402 1.03740 D36 -3.12378 -0.00003 0.00000 -0.00658 -0.00658 -3.13036 Item Value Threshold Converged? Maximum Force 0.000185 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.048481 0.001800 NO RMS Displacement 0.006650 0.001200 NO Predicted change in Energy=-1.191997D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.404640 -2.902369 1.315386 2 1 0 4.494900 -2.954440 1.318421 3 1 0 3.069832 -1.867867 1.280840 4 1 0 2.992855 -3.434485 2.172999 5 6 0 1.364525 -3.609638 0.053261 6 1 0 1.029322 -2.575486 0.013907 7 1 0 1.024589 -4.159926 -0.826125 8 1 0 1.038986 -4.108171 0.966272 9 6 0 3.451112 -4.999771 -0.060703 10 1 0 3.076065 -5.460013 -0.976541 11 1 0 4.541257 -4.949326 -0.073408 12 1 0 3.110509 -5.561947 0.809638 13 7 0 2.896592 -3.583800 0.038979 14 6 0 3.368197 -2.769889 -1.175829 15 1 0 4.463822 -2.791187 -1.153214 16 1 0 2.988672 -3.290090 -2.062816 17 8 0 2.804933 -1.479116 -0.961282 18 1 0 2.924981 -0.900737 -1.760153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091506 0.000000 3 H 1.087881 1.792448 0.000000 4 H 1.090052 1.793567 1.804484 0.000000 5 C 2.501052 3.439355 2.729247 2.678699 0.000000 6 H 2.728157 3.722310 2.503902 3.042207 1.087833 7 H 3.439791 4.253861 3.725031 3.659929 1.091646 8 H 2.678088 3.660388 3.040106 2.393250 1.090000 9 C 2.508959 2.678592 3.428401 2.765781 2.509842 10 H 3.449990 3.682097 4.242560 3.745569 2.722820 11 H 2.722256 2.432880 3.673482 3.120678 3.449991 12 H 2.723169 2.995746 3.724233 2.529563 2.726183 13 N 1.533518 2.141881 2.125243 2.141402 1.532352 14 C 2.495002 2.743137 2.633987 3.434708 2.496106 15 H 2.688534 2.477215 2.953023 3.693408 3.425067 16 H 3.425727 3.716738 3.634466 4.238277 2.686586 17 O 2.751094 3.198377 2.290941 3.698986 2.764634 18 H 3.700750 4.019945 3.194364 4.679121 3.614089 6 7 8 9 10 6 H 0.000000 7 H 1.793356 0.000000 8 H 1.804499 1.793202 0.000000 9 C 3.427506 2.679408 2.769112 0.000000 10 H 3.672961 2.433394 3.122770 1.091440 0.000000 11 H 4.239862 3.681942 3.748917 1.091386 1.795338 12 H 3.726054 2.998740 2.535588 1.090663 1.789416 13 N 2.122268 2.141196 2.141386 1.523944 2.140950 14 C 2.631274 2.747180 3.435814 2.494545 2.713268 15 H 3.633798 3.716014 4.237471 2.664020 3.013256 16 H 2.943210 2.478637 3.694037 2.673072 2.428209 17 O 2.303435 3.220968 3.707555 3.691016 3.990148 18 H 3.089595 3.886671 4.612809 4.468448 4.628593 11 12 13 14 15 11 H 0.000000 12 H 1.789446 0.000000 13 N 2.140611 2.133716 0.000000 14 C 2.709492 3.435705 1.536431 0.000000 15 H 2.414444 3.655319 2.122679 1.096065 0.000000 16 H 3.020154 3.664310 2.124214 1.096081 1.803426 17 O 3.980640 4.460834 2.332084 1.424567 2.123742 18 H 4.674241 5.325892 3.230559 2.007886 2.512013 16 17 18 16 H 0.000000 17 O 2.127619 0.000000 18 H 2.409288 0.993544 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5035966 2.6982761 2.6943762 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 78 basis functions, 126 primitive gaussians, 78 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 283.7181190555 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not 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 and R2 ints in memory in canonical form, NReq=10579466. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -287.806316746 A.U. after 10 cycles Convg = 0.8540D-08 -V/T = 2.0095 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000059464 0.000044563 -0.000288444 2 1 -0.000034408 0.000041204 0.000080919 3 1 0.000082302 0.000078608 0.000082208 4 1 0.000013328 0.000010387 0.000021899 5 6 0.000101175 0.000073159 -0.000265074 6 1 -0.000042879 -0.000060217 0.000030075 7 1 -0.000069245 0.000024907 0.000063667 8 1 -0.000025339 0.000002303 0.000011887 9 6 -0.000065894 0.000197303 -0.000056400 10 1 0.000028629 -0.000026578 0.000060462 11 1 -0.000038130 -0.000031823 0.000010049 12 1 0.000036246 -0.000034136 -0.000043107 13 7 -0.000081676 -0.000393794 0.000472608 14 6 0.000149219 -0.000262897 0.000028062 15 1 -0.000182562 -0.000097102 -0.000060031 16 1 0.000157364 0.000071746 0.000095756 17 8 0.000154427 0.000075636 -0.000816913 18 1 -0.000242021 0.000286730 0.000572380 ------------------------------------------------------------------- Cartesian Forces: Max 0.000816913 RMS 0.000192819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000776296 RMS 0.000124916 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 7 8 9 10 11 12 13 14 15 16 17 18 19 21 22 23 24 25 26 27 28 29 30 20 31 33 34 32 35 36 38 37 39 40 DE= -3.77D-06 DEPred=-1.19D-05 R= 3.16D-01 Trust test= 3.16D-01 RLast= 8.60D-02 DXMaxT set to 8.41D-02 ITU= 0 0 0 1 -1 0 -1 -1 0 0 0 0 0 0 0 0 1 -1 -1 -1 ITU= 1 1 0 0 0 0 0 1 1 1 1 1 1 0 0 1 0 -1 1 0 Eigenvalues --- 0.00001 0.00179 0.00228 0.00258 0.00768 Eigenvalues --- 0.01677 0.04047 0.04892 0.05249 0.05528 Eigenvalues --- 0.05834 0.05924 0.05941 0.05949 0.06074 Eigenvalues --- 0.06301 0.07406 0.09735 0.11868 0.13259 Eigenvalues --- 0.13852 0.14885 0.15723 0.15835 0.15962 Eigenvalues --- 0.15995 0.16003 0.16052 0.16146 0.17123 Eigenvalues --- 0.19405 0.23681 0.28510 0.30108 0.31243 Eigenvalues --- 0.33782 0.34687 0.34771 0.34808 0.34814 Eigenvalues --- 0.34816 0.34835 0.34872 0.35006 0.35438 Eigenvalues --- 0.37229 0.46515 0.53943 Eigenvalue 1 is 8.49D-06 Eigenvector: A32 A31 R16 D3 D9 1 0.83140 0.44151 -0.20357 0.07815 0.07247 D6 D2 D33 D8 D5 1 0.06800 0.06496 0.06198 0.05929 0.05482 En-DIIS/RFO-DIIS IScMMF= 0 using points: 40 39 RFO step: Lambda=-6.48115002D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.08115 0.91885 Iteration 1 RMS(Cart)= 0.06234318 RMS(Int)= 0.10851273 Iteration 2 RMS(Cart)= 0.03762443 RMS(Int)= 0.08522656 Iteration 3 RMS(Cart)= 0.04148512 RMS(Int)= 0.06444491 Iteration 4 RMS(Cart)= 0.03154565 RMS(Int)= 0.04241814 Iteration 5 RMS(Cart)= 0.03114996 RMS(Int)= 0.02081681 Iteration 6 RMS(Cart)= 0.02990705 RMS(Int)= 0.00258379 Iteration 7 RMS(Cart)= 0.00269447 RMS(Int)= 0.00035863 Iteration 8 RMS(Cart)= 0.00001933 RMS(Int)= 0.00035841 Iteration 9 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035841 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06265 -0.00004 -0.00016 -0.00075 -0.00091 2.06174 R2 2.05580 -0.00002 0.00003 -0.00757 -0.00755 2.04825 R3 2.05990 0.00001 0.00014 0.00497 0.00511 2.06501 R4 2.89793 -0.00001 -0.00004 -0.06901 -0.06905 2.82888 R5 2.05571 -0.00005 -0.00029 -0.00434 -0.00463 2.05108 R6 2.06291 -0.00004 -0.00016 -0.00463 -0.00478 2.05813 R7 2.05980 0.00002 0.00015 0.00556 0.00571 2.06551 R8 2.89572 0.00003 -0.00062 -0.03483 -0.03544 2.86028 R9 2.06252 -0.00005 -0.00012 -0.00656 -0.00668 2.05584 R10 2.06242 -0.00004 -0.00011 -0.00382 -0.00393 2.05849 R11 2.06106 -0.00003 -0.00006 -0.00165 -0.00171 2.05934 R12 2.87984 -0.00011 -0.00125 -0.01876 -0.02001 2.85983 R13 2.90343 0.00022 0.00282 -0.02174 -0.01892 2.88452 R14 2.07126 -0.00018 -0.00066 -0.05135 -0.05201 2.01925 R15 2.07129 -0.00017 -0.00061 -0.05362 -0.05424 2.01706 R16 2.69204 0.00039 -0.00129 0.28400 0.28271 2.97476 R17 1.87753 -0.00032 -0.00148 0.00511 0.00364 1.88116 A1 1.93143 -0.00010 -0.00082 -0.01512 -0.01666 1.91476 A2 1.93035 -0.00006 -0.00037 -0.01954 -0.01992 1.91044 A3 1.88813 0.00011 0.00045 0.02535 0.02544 1.91357 A4 1.95296 -0.00005 -0.00025 -0.02215 -0.02246 1.93049 A5 1.86938 0.00013 0.00135 0.03369 0.03465 1.90403 A6 1.88892 0.00000 -0.00027 0.00173 0.00142 1.89034 A7 1.93277 -0.00006 0.00009 -0.01794 -0.01881 1.91396 A8 1.95312 -0.00005 -0.00073 -0.02986 -0.03077 1.92235 A9 1.86681 0.00007 0.00045 0.04226 0.04213 1.90895 A10 1.92965 -0.00006 -0.00051 -0.02327 -0.02385 1.90580 A11 1.88844 0.00012 0.00082 0.02666 0.02697 1.91541 A12 1.89033 -0.00001 -0.00003 0.00711 0.00695 1.89728 A13 1.93153 -0.00003 -0.00026 -0.02733 -0.02808 1.90345 A14 1.92297 -0.00006 -0.00052 -0.03220 -0.03328 1.88968 A15 1.89828 0.00006 0.00050 0.02931 0.02927 1.92754 A16 1.92309 -0.00005 -0.00052 -0.03286 -0.03395 1.88914 A17 1.89787 0.00002 0.00022 0.03004 0.02972 1.92759 A18 1.88925 0.00007 0.00062 0.03624 0.03628 1.92552 A19 1.90813 0.00008 0.00103 0.01448 0.01480 1.92292 A20 1.92492 0.00000 0.00075 0.00321 0.00394 1.92886 A21 1.89760 -0.00007 -0.00183 -0.02449 -0.02637 1.87123 A22 1.92703 -0.00001 0.00094 0.01273 0.01375 1.94078 A23 1.89990 -0.00004 -0.00030 -0.03360 -0.03399 1.86591 A24 1.90583 0.00003 -0.00065 0.02655 0.02611 1.93194 A25 1.85482 -0.00003 -0.00153 0.03162 0.02934 1.88416 A26 1.85682 0.00009 0.00023 0.01553 0.01566 1.87248 A27 1.81269 -0.00004 -0.00007 0.03012 0.02926 1.84195 A28 1.93221 -0.00008 -0.00083 -0.04376 -0.04469 1.88751 A29 1.99296 0.00007 -0.00003 0.02517 0.02364 2.01660 A30 1.99873 0.00000 0.00200 -0.04612 -0.04424 1.95449 A31 4.14824 -0.00078 0.03110 -0.61544 -0.58434 3.56390 A32 2.26541 0.00041 0.07047 -1.15434 -1.08388 1.18153 D1 3.07549 0.00001 0.00275 -0.05987 -0.05718 3.01831 D2 0.95351 -0.00003 0.00043 -0.08715 -0.08695 0.86656 D3 -1.13565 -0.00003 0.00190 -0.10641 -0.10481 -1.24046 D4 -1.12517 0.00002 0.00276 -0.04560 -0.04252 -1.16769 D5 3.03603 -0.00002 0.00044 -0.07287 -0.07229 2.96375 D6 0.94687 -0.00002 0.00192 -0.09214 -0.09014 0.85673 D7 0.98332 0.00003 0.00308 -0.05190 -0.04866 0.93466 D8 -1.13866 -0.00001 0.00077 -0.07917 -0.07843 -1.21709 D9 3.05536 -0.00001 0.00224 -0.09844 -0.09629 2.95908 D10 1.12794 -0.00006 -0.00102 0.00006 -0.00133 1.12661 D11 -3.03454 -0.00001 0.00119 0.02162 0.02274 -3.01180 D12 -0.94268 0.00000 0.00077 0.04094 0.04153 -0.90115 D13 -3.07237 -0.00003 -0.00022 0.01631 0.01616 -3.05621 D14 -0.95167 0.00002 0.00199 0.03787 0.04024 -0.91143 D15 1.14020 0.00003 0.00157 0.05719 0.05902 1.19922 D16 -0.98007 -0.00003 -0.00039 0.00770 0.00712 -0.97295 D17 1.14064 0.00002 0.00182 0.02926 0.03120 1.17183 D18 -3.05068 0.00003 0.00141 0.04858 0.04998 -3.00070 D19 -3.14006 0.00005 0.00010 0.03493 0.03492 -3.10514 D20 1.03240 -0.00004 -0.00230 0.00638 0.00429 1.03669 D21 -1.05589 -0.00001 -0.00209 0.02330 0.02117 -1.03471 D22 -1.03537 0.00005 0.00022 0.03712 0.03719 -0.99819 D23 3.13709 -0.00004 -0.00218 0.00857 0.00655 -3.13955 D24 1.04880 -0.00001 -0.00198 0.02549 0.02343 1.07224 D25 1.05383 0.00005 0.00008 0.03582 0.03578 1.08961 D26 -1.05689 -0.00005 -0.00232 0.00728 0.00514 -1.05176 D27 3.13801 -0.00001 -0.00212 0.02419 0.02202 -3.12316 D28 1.07855 0.00001 0.00471 -0.01196 -0.00724 1.07131 D29 3.13841 -0.00005 0.00312 -0.03931 -0.03657 3.10184 D30 -1.02935 -0.00003 0.00548 -0.06987 -0.06516 -1.09452 D31 -3.12742 0.00005 0.00472 -0.02810 -0.02260 3.13317 D32 -1.06756 -0.00002 0.00313 -0.05544 -0.05192 -1.11949 D33 1.04786 0.00000 0.00548 -0.08600 -0.08052 0.96734 D34 -1.02246 0.00003 0.00528 -0.01697 -0.01130 -1.03376 D35 1.03740 -0.00003 0.00369 -0.04431 -0.04063 0.99677 D36 -3.13036 -0.00001 0.00605 -0.07488 -0.06922 3.08360 Item Value Threshold Converged? Maximum Force 0.000776 0.000450 NO RMS Force 0.000125 0.000300 YES Maximum Displacement 0.587755 0.001800 NO RMS Displacement 0.107938 0.001200 NO Predicted change in Energy=-1.820805D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.399516 -2.900405 1.271830 2 1 0 4.485776 -2.991047 1.318278 3 1 0 3.121377 -1.853494 1.234028 4 1 0 2.956099 -3.384898 2.145191 5 6 0 1.376195 -3.620396 0.054190 6 1 0 0.993409 -2.606302 -0.001891 7 1 0 1.014719 -4.196108 -0.796730 8 1 0 1.042596 -4.098025 0.979002 9 6 0 3.466573 -4.982174 -0.062651 10 1 0 3.124155 -5.466693 -0.974532 11 1 0 4.555207 -4.944139 -0.067276 12 1 0 3.150056 -5.588311 0.785870 13 7 0 2.889389 -3.587238 0.043427 14 6 0 3.306340 -2.738465 -1.154779 15 1 0 4.373908 -2.696843 -1.173421 16 1 0 2.978106 -3.247552 -2.033639 17 8 0 2.576359 -1.356481 -0.966974 18 1 0 3.236007 -1.139686 -1.680291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091025 0.000000 3 H 1.083887 1.778401 0.000000 4 H 1.092754 1.782924 1.789618 0.000000 5 C 2.468777 3.415186 2.749477 2.631319 0.000000 6 H 2.738286 3.753332 2.573415 3.011366 1.085384 7 H 3.412483 4.239536 3.748310 3.616893 1.089116 8 H 2.659908 3.632630 3.069900 2.351604 1.093021 9 C 2.473682 2.628750 3.404288 2.772444 2.497553 10 H 3.421667 3.638656 4.234732 3.754303 2.742707 11 H 2.702902 2.395652 3.647101 3.143786 3.445746 12 H 2.742850 2.968735 3.761718 2.596229 2.748567 13 N 1.496978 2.128178 2.115944 2.112535 1.513596 14 C 2.433790 2.751523 2.554170 3.380879 2.442308 15 H 2.640101 2.511501 2.841810 3.673798 3.368422 16 H 3.350257 3.684319 3.555499 4.181144 2.657849 17 O 2.841396 3.397065 2.321309 3.734200 2.758348 18 H 3.441204 3.739101 3.002652 4.444506 3.552640 6 7 8 9 10 6 H 0.000000 7 H 1.777557 0.000000 8 H 1.786003 1.778658 0.000000 9 C 3.430015 2.677379 2.782522 0.000000 10 H 3.697019 2.468951 3.165824 1.087904 0.000000 11 H 4.261005 3.691437 3.761522 1.089308 1.773157 12 H 3.763518 3.000419 2.588366 1.089758 1.764788 13 N 2.135189 2.142656 2.132335 1.513355 2.150281 14 C 2.587715 2.739424 3.394991 2.500529 2.740239 15 H 3.578891 3.697816 4.206410 2.698112 3.045244 16 H 2.911739 2.506908 3.680423 2.670637 2.463255 17 O 2.235882 3.245178 3.695310 3.841345 4.146563 18 H 3.161841 3.880272 4.542539 4.175480 4.385613 11 12 13 14 15 11 H 0.000000 12 H 1.765578 0.000000 13 N 2.151368 2.150223 0.000000 14 C 2.758139 3.451400 1.526420 0.000000 15 H 2.511328 3.700976 2.115968 1.068542 0.000000 16 H 3.038459 3.668561 2.106527 1.067381 1.729601 17 O 4.194828 4.616272 2.468840 1.574174 2.251749 18 H 4.337738 5.087199 3.013612 1.684401 1.994110 16 17 18 16 H 0.000000 17 O 2.208014 0.000000 18 H 2.152782 0.995468 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6335726 2.6327361 2.6133500 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 78 basis functions, 126 primitive gaussians, 78 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 282.7315247387 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not 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 and R2 ints in memory in canonical form, NReq=10579466. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -287.768996095 A.U. after 14 cycles Convg = 0.8696D-08 -V/T = 2.0091 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004733106 0.001956005 0.022709233 2 1 0.000770325 -0.000942368 -0.001636050 3 1 -0.002980738 0.002767704 -0.002785656 4 1 0.001097217 0.000705462 -0.000178693 5 6 -0.015201423 -0.007024930 0.007338773 6 1 0.002744111 0.003052794 -0.000479410 7 1 0.002241223 -0.001017758 -0.002675075 8 1 0.001768029 -0.000183667 -0.000550841 9 6 0.004090332 -0.011496453 -0.001718951 10 1 -0.003252137 0.002205677 -0.003585519 11 1 0.001956222 0.004607146 0.000046235 12 1 -0.003114047 0.003357088 0.003225487 13 7 0.001273498 0.004360094 -0.013247118 14 6 -0.038305869 0.000708772 0.029518524 15 1 0.017998047 0.009140032 0.006657307 16 1 -0.012000284 -0.005765840 -0.014659818 17 8 0.046300462 -0.061697746 -0.015887383 18 1 -0.010118075 0.055267989 -0.012091045 ------------------------------------------------------------------- Cartesian Forces: Max 0.061697746 RMS 0.016137079 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.079433724 RMS 0.013468388 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 7 8 9 10 11 12 13 14 15 16 17 18 19 21 22 23 24 25 26 27 28 29 30 20 31 33 34 32 35 36 38 37 39 41 40 DE= 3.73D-02 DEPred=-1.82D-04 R=-2.05D+02 Trust test=-2.05D+02 RLast= 1.31D+00 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 1 -1 0 -1 -1 0 0 0 0 0 0 0 0 1 -1 -1 ITU= -1 1 1 0 0 0 0 0 1 1 1 1 1 1 0 0 1 0 -1 1 ITU= 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.99141. Iteration 1 RMS(Cart)= 0.05879046 RMS(Int)= 0.10262279 Iteration 2 RMS(Cart)= 0.03659192 RMS(Int)= 0.07357554 Iteration 3 RMS(Cart)= 0.03868397 RMS(Int)= 0.04652545 Iteration 4 RMS(Cart)= 0.02082817 RMS(Int)= 0.02396358 Iteration 5 RMS(Cart)= 0.01824654 RMS(Int)= 0.00253246 Iteration 6 RMS(Cart)= 0.00250301 RMS(Int)= 0.00003475 Iteration 7 RMS(Cart)= 0.00003975 RMS(Int)= 0.00000305 Iteration 8 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000305 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06174 0.00077 0.00090 0.00000 0.00090 2.06264 R2 2.04825 -0.01888 0.00748 0.00000 0.00748 2.05573 R3 2.06501 -0.00090 -0.00506 0.00000 -0.00506 2.05994 R4 2.82888 0.00636 0.06846 0.00000 0.06846 2.89734 R5 2.05108 0.00191 0.00459 0.00000 0.00459 2.05567 R6 2.05813 0.00189 0.00474 0.00000 0.00474 2.06287 R7 2.06551 -0.00093 -0.00566 0.00000 -0.00566 2.05985 R8 2.86028 0.00858 0.03514 0.00000 0.03514 2.89542 R9 2.05584 0.00304 0.00662 0.00000 0.00662 2.06247 R10 2.05849 0.00212 0.00389 0.00000 0.00389 2.06239 R11 2.05934 0.00155 0.00170 0.00000 0.00170 2.06104 R12 2.85983 0.00124 0.01984 0.00000 0.01984 2.87966 R13 2.88452 0.00760 0.01875 0.00000 0.01875 2.90327 R14 2.01925 0.01822 0.05156 0.00000 0.05156 2.07082 R15 2.01706 0.01851 0.05377 0.00000 0.05377 2.07083 R16 2.97476 -0.00180 -0.28029 0.00000 -0.28029 2.69447 R17 1.88116 0.01400 -0.00361 0.00000 -0.00361 1.87756 A1 1.91476 0.00310 0.01652 0.00000 0.01653 1.93129 A2 1.91044 0.00036 0.01975 0.00000 0.01975 1.93018 A3 1.91357 -0.00216 -0.02522 0.00000 -0.02522 1.88835 A4 1.93049 0.00590 0.02227 0.00000 0.02227 1.95276 A5 1.90403 -0.01217 -0.03435 0.00000 -0.03435 1.86968 A6 1.89034 0.00489 -0.00141 0.00000 -0.00141 1.88893 A7 1.91396 0.00327 0.01865 0.00000 0.01866 1.93261 A8 1.92235 0.00285 0.03050 0.00000 0.03050 1.95285 A9 1.90895 -0.00443 -0.04177 0.00000 -0.04177 1.86718 A10 1.90580 0.00237 0.02365 0.00000 0.02365 1.92944 A11 1.91541 -0.00350 -0.02674 0.00000 -0.02673 1.88868 A12 1.89728 -0.00061 -0.00689 0.00000 -0.00689 1.89039 A13 1.90345 0.00450 0.02784 0.00000 0.02785 1.93129 A14 1.88968 0.00504 0.03300 0.00000 0.03300 1.92269 A15 1.92754 -0.00402 -0.02902 0.00000 -0.02901 1.89853 A16 1.88914 0.00514 0.03365 0.00000 0.03366 1.92280 A17 1.92759 -0.00434 -0.02946 0.00000 -0.02946 1.89813 A18 1.92552 -0.00585 -0.03597 0.00000 -0.03596 1.88956 A19 1.92292 0.00446 -0.01467 0.00000 -0.01466 1.90826 A20 1.92886 -0.00604 -0.00391 0.00000 -0.00391 1.92495 A21 1.87123 0.00370 0.02614 0.00000 0.02615 1.89738 A22 1.94078 -0.00054 -0.01363 0.00000 -0.01363 1.92715 A23 1.86591 0.00038 0.03370 0.00000 0.03370 1.89961 A24 1.93194 -0.00154 -0.02588 0.00000 -0.02588 1.90605 A25 1.88416 -0.00748 -0.02909 0.00000 -0.02909 1.85508 A26 1.87248 -0.01081 -0.01552 0.00000 -0.01552 1.85695 A27 1.84195 0.05964 -0.02901 0.00000 -0.02900 1.81295 A28 1.88751 0.00473 0.04431 0.00000 0.04431 1.93182 A29 2.01660 -0.01659 -0.02344 0.00000 -0.02343 1.99317 A30 1.95449 -0.02779 0.04386 0.00000 0.04386 1.99835 A31 3.56390 0.04052 0.57932 0.00000 0.57932 4.14322 A32 1.18153 0.07943 1.07457 0.00000 1.07457 2.25610 D1 3.01831 -0.00138 0.05669 0.00000 0.05669 3.07500 D2 0.86656 0.00037 0.08620 0.00000 0.08620 0.95276 D3 -1.24046 0.00347 0.10391 0.00000 0.10391 -1.13655 D4 -1.16769 -0.00638 0.04216 0.00000 0.04215 -1.12554 D5 2.96375 -0.00463 0.07167 0.00000 0.07167 3.03541 D6 0.85673 -0.00153 0.08937 0.00000 0.08937 0.94610 D7 0.93466 -0.00348 0.04824 0.00000 0.04824 0.98290 D8 -1.21709 -0.00173 0.07776 0.00000 0.07776 -1.13934 D9 2.95908 0.00138 0.09546 0.00000 0.09546 3.05454 D10 1.12661 0.00425 0.00132 0.00000 0.00133 1.12793 D11 -3.01180 -0.00071 -0.02254 0.00000 -0.02254 -3.03434 D12 -0.90115 -0.00266 -0.04117 0.00000 -0.04117 -0.94232 D13 -3.05621 0.00335 -0.01603 0.00000 -0.01603 -3.07223 D14 -0.91143 -0.00161 -0.03989 0.00000 -0.03990 -0.95132 D15 1.19922 -0.00357 -0.05852 0.00000 -0.05852 1.14070 D16 -0.97295 0.00380 -0.00706 0.00000 -0.00706 -0.98000 D17 1.17183 -0.00116 -0.03093 0.00000 -0.03093 1.14091 D18 -3.00070 -0.00312 -0.04955 0.00000 -0.04955 -3.05026 D19 -3.10514 0.00028 -0.03462 0.00000 -0.03462 -3.13976 D20 1.03669 -0.00081 -0.00425 0.00000 -0.00425 1.03243 D21 -1.03471 0.00006 -0.02099 0.00000 -0.02099 -1.05570 D22 -0.99819 0.00044 -0.03687 0.00000 -0.03686 -1.03505 D23 -3.13955 -0.00065 -0.00649 0.00000 -0.00649 3.13714 D24 1.07224 0.00022 -0.02323 0.00000 -0.02323 1.04900 D25 1.08961 0.00032 -0.03547 0.00000 -0.03547 1.05414 D26 -1.05176 -0.00076 -0.00510 0.00000 -0.00510 -1.05685 D27 -3.12316 0.00011 -0.02183 0.00000 -0.02183 3.13820 D28 1.07131 -0.00539 0.00718 0.00000 0.00718 1.07849 D29 3.10184 -0.00925 0.03626 0.00000 0.03626 3.13810 D30 -1.09452 -0.01607 0.06460 0.00000 0.06461 -1.02991 D31 3.13317 0.00188 0.02240 0.00000 0.02240 -3.12762 D32 -1.11949 -0.00198 0.05148 0.00000 0.05148 -1.06801 D33 0.96734 -0.00880 0.07983 0.00000 0.07983 1.04717 D34 -1.03376 0.00056 0.01121 0.00000 0.01120 -1.02256 D35 0.99677 -0.00329 0.04028 0.00000 0.04028 1.03705 D36 3.08360 -0.01012 0.06863 0.00000 0.06863 -3.13095 Item Value Threshold Converged? Maximum Force 0.079434 0.000450 NO RMS Force 0.013468 0.000300 NO Maximum Displacement 0.586387 0.001800 NO RMS Displacement 0.107232 0.001200 NO Predicted change in Energy=-1.762176D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.399814 -2.899023 1.315415 2 1 0 4.490168 -2.948680 1.321665 3 1 0 3.062978 -1.865305 1.278279 4 1 0 2.986917 -3.430356 2.173008 5 6 0 1.364835 -3.613647 0.049679 6 1 0 1.026709 -2.580576 0.007605 7 1 0 1.028333 -4.166470 -0.829410 8 1 0 1.038165 -4.111307 0.962793 9 6 0 3.455238 -4.998449 -0.056700 10 1 0 3.083959 -5.461373 -0.972685 11 1 0 4.545269 -4.945383 -0.066651 12 1 0 3.114044 -5.560428 0.813527 13 7 0 2.896701 -3.583899 0.039273 14 6 0 3.368871 -2.770508 -1.175555 15 1 0 4.464266 -2.788447 -1.150499 16 1 0 2.993363 -3.293060 -2.062565 17 8 0 2.800454 -1.479952 -0.964790 18 1 0 2.925705 -0.901394 -1.762753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091502 0.000000 3 H 1.087847 1.792332 0.000000 4 H 1.090075 1.793477 1.804358 0.000000 5 C 2.500783 3.439162 2.729441 2.678297 0.000000 6 H 2.728260 3.722607 2.504519 3.041959 1.087812 7 H 3.439566 4.253756 3.725251 3.659567 1.091625 8 H 2.677940 3.660167 3.040383 2.392896 1.090026 9 C 2.508656 2.678157 3.428210 2.765834 2.509737 10 H 3.449753 3.681724 4.242521 3.745641 2.722997 11 H 2.722088 2.432546 3.673269 3.120872 3.449959 12 H 2.723349 2.995522 3.724585 2.530130 2.726382 13 N 1.533204 2.141768 2.125170 2.141153 1.532190 14 C 2.494475 2.743202 2.633299 3.434263 2.495645 15 H 2.688125 2.477487 2.952078 3.693278 3.424596 16 H 3.425086 3.716454 3.633809 4.237802 2.686346 17 O 2.751787 3.200026 2.291020 3.699273 2.764562 18 H 3.700057 4.019024 3.193093 4.678633 3.616288 6 7 8 9 10 6 H 0.000000 7 H 1.793226 0.000000 8 H 1.804343 1.793079 0.000000 9 C 3.427536 2.679391 2.769229 0.000000 10 H 3.673179 2.433701 3.123144 1.091410 0.000000 11 H 4.240059 3.682030 3.749029 1.091368 1.795152 12 H 3.726393 2.998759 2.536042 1.090656 1.789209 13 N 2.122388 2.141214 2.141309 1.523853 2.141036 14 C 2.630906 2.747116 3.435472 2.494597 2.713501 15 H 3.633348 3.715869 4.237232 2.664328 3.013536 16 H 2.942952 2.478883 3.693930 2.673045 2.428503 17 O 2.302846 3.221199 3.707462 3.692315 3.991510 18 H 3.091926 3.889970 4.614645 4.469550 4.630622 11 12 13 14 15 11 H 0.000000 12 H 1.789246 0.000000 13 N 2.140710 2.133864 0.000000 14 C 2.709919 3.435847 1.536345 0.000000 15 H 2.415298 3.655733 2.122631 1.095828 0.000000 16 H 3.020307 3.664345 2.124065 1.095834 1.802790 17 O 3.982493 4.462179 2.333238 1.425852 2.124833 18 H 4.674783 5.327222 3.231713 2.008677 2.510576 16 17 18 16 H 0.000000 17 O 2.128306 0.000000 18 H 2.411334 0.993560 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5048353 2.6973297 2.6936077 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 78 basis functions, 126 primitive gaussians, 78 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 283.7001183959 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not 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 and R2 ints in memory in canonical form, NReq=10579466. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -287.806317006 A.U. after 13 cycles Convg = 0.5377D-08 -V/T = 2.0096 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000093440 0.000050041 -0.000092289 2 1 -0.000026135 0.000034135 0.000066527 3 1 0.000054350 0.000100935 0.000052600 4 1 0.000025516 0.000016440 0.000017069 5 6 -0.000047027 0.000018176 -0.000191507 6 1 -0.000006482 -0.000035802 0.000016340 7 1 -0.000050059 0.000019951 0.000038061 8 1 -0.000010799 -0.000003119 0.000006551 9 6 -0.000025559 0.000099321 -0.000090627 10 1 -0.000000147 -0.000005595 0.000032168 11 1 -0.000024849 0.000012661 0.000009885 12 1 0.000006002 0.000003595 -0.000015191 13 7 -0.000086121 -0.000221211 0.000350249 14 6 -0.000116717 0.000291909 0.000054153 15 1 -0.000052926 -0.000022421 -0.000007597 16 1 0.000054939 0.000032740 -0.000009162 17 8 0.000441535 -0.000653276 -0.000770726 18 1 -0.000228960 0.000261521 0.000533496 ------------------------------------------------------------------- Cartesian Forces: Max 0.000770726 RMS 0.000193359 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000711149 RMS 0.000116893 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 7 8 9 10 11 12 13 14 15 16 17 18 19 21 22 23 24 25 26 27 28 29 30 20 31 33 34 32 35 36 38 37 39 40 42 ITU= 0 -1 0 0 0 1 -1 0 -1 -1 0 0 0 0 0 0 0 0 1 -1 ITU= -1 -1 1 1 0 0 0 0 0 1 1 1 1 1 1 0 0 1 0 -1 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00001 0.00208 0.00234 0.00271 0.00774 Eigenvalues --- 0.02237 0.03556 0.04867 0.04978 0.05806 Eigenvalues --- 0.05922 0.05936 0.05956 0.05997 0.06100 Eigenvalues --- 0.06412 0.08122 0.11360 0.13327 0.14076 Eigenvalues --- 0.14710 0.14937 0.15629 0.15926 0.15951 Eigenvalues --- 0.15998 0.16008 0.16052 0.16144 0.17424 Eigenvalues --- 0.21210 0.26504 0.28797 0.30610 0.32354 Eigenvalues --- 0.33824 0.34608 0.34736 0.34801 0.34814 Eigenvalues --- 0.34816 0.34852 0.34877 0.34955 0.36646 Eigenvalues --- 0.37380 0.46048 0.57354 RFO step: Lambda=-5.76680698D-05 EMin= 9.44315910D-06 Quartic linear search produced a step of -0.42581. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.065 Iteration 1 RMS(Cart)= 0.00549715 RMS(Int)= 0.00017803 Iteration 2 RMS(Cart)= 0.00016744 RMS(Int)= 0.00000107 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000107 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06264 -0.00003 0.00000 0.00016 0.00017 2.06281 R2 2.05573 0.00001 0.00003 0.00017 0.00020 2.05593 R3 2.05994 0.00000 -0.00002 -0.00011 -0.00013 2.05982 R4 2.89734 0.00013 0.00025 0.00078 0.00103 2.89837 R5 2.05567 -0.00003 0.00002 0.00054 0.00056 2.05623 R6 2.06287 -0.00002 0.00002 0.00042 0.00043 2.06330 R7 2.05985 0.00001 -0.00002 -0.00019 -0.00021 2.05964 R8 2.89542 0.00011 0.00013 0.00011 0.00024 2.89566 R9 2.06247 -0.00002 0.00002 0.00054 0.00056 2.06303 R10 2.06239 -0.00002 0.00001 0.00036 0.00037 2.06276 R11 2.06104 -0.00002 0.00001 0.00051 0.00051 2.06156 R12 2.87966 -0.00011 0.00007 -0.00074 -0.00066 2.87900 R13 2.90327 0.00017 0.00007 0.00397 0.00404 2.90731 R14 2.07082 -0.00005 0.00019 0.00137 0.00156 2.07238 R15 2.07083 -0.00003 0.00020 0.00142 0.00162 2.07244 R16 2.69447 -0.00041 -0.00103 0.00218 0.00115 2.69562 R17 1.87756 -0.00031 -0.00001 -0.00003 -0.00004 1.87752 A1 1.93129 -0.00008 0.00006 0.00074 0.00080 1.93209 A2 1.93018 -0.00006 0.00007 0.00051 0.00058 1.93076 A3 1.88835 0.00009 -0.00009 -0.00147 -0.00157 1.88678 A4 1.95276 -0.00004 0.00008 0.00051 0.00059 1.95336 A5 1.86968 0.00008 -0.00013 -0.00128 -0.00141 1.86827 A6 1.88893 0.00002 -0.00001 0.00086 0.00085 1.88979 A7 1.93261 -0.00003 0.00007 -0.00021 -0.00014 1.93247 A8 1.95285 -0.00002 0.00011 0.00159 0.00170 1.95455 A9 1.86718 0.00002 -0.00016 -0.00013 -0.00029 1.86689 A10 1.92944 -0.00004 0.00009 0.00105 0.00114 1.93058 A11 1.88868 0.00009 -0.00010 -0.00221 -0.00231 1.88636 A12 1.89039 -0.00001 -0.00003 -0.00028 -0.00030 1.89009 A13 1.93129 0.00001 0.00010 0.00208 0.00218 1.93347 A14 1.92269 -0.00001 0.00012 0.00205 0.00217 1.92486 A15 1.89853 0.00002 -0.00011 -0.00205 -0.00216 1.89637 A16 1.92280 0.00000 0.00012 0.00205 0.00217 1.92497 A17 1.89813 -0.00003 -0.00011 -0.00162 -0.00173 1.89640 A18 1.88956 0.00001 -0.00013 -0.00273 -0.00287 1.88669 A19 1.90826 0.00006 -0.00006 0.00045 0.00039 1.90865 A20 1.92495 0.00002 -0.00001 0.00037 0.00036 1.92531 A21 1.89738 -0.00005 0.00010 0.00166 0.00176 1.89914 A22 1.92715 -0.00001 -0.00005 -0.00080 -0.00085 1.92629 A23 1.89961 -0.00002 0.00012 0.00085 0.00097 1.90058 A24 1.90605 0.00000 -0.00009 -0.00248 -0.00258 1.90347 A25 1.85508 0.00001 -0.00011 0.00088 0.00077 1.85585 A26 1.85695 0.00012 -0.00006 0.00001 -0.00005 1.85690 A27 1.81295 -0.00027 -0.00011 -0.00173 -0.00184 1.81111 A28 1.93182 -0.00003 0.00016 0.00296 0.00312 1.93495 A29 1.99317 0.00009 -0.00009 -0.00164 -0.00174 1.99144 A30 1.99835 0.00006 0.00016 -0.00060 -0.00044 1.99791 A31 4.14322 -0.00071 0.00214 -0.02859 -0.02645 4.11677 A32 2.25610 0.00038 0.00396 -0.03982 -0.03585 2.22024 D1 3.07500 0.00001 0.00021 0.00128 0.00149 3.07648 D2 0.95276 -0.00003 0.00032 0.00175 0.00206 0.95483 D3 -1.13655 0.00000 0.00038 0.00354 0.00392 -1.13263 D4 -1.12554 0.00001 0.00016 0.00066 0.00082 -1.12472 D5 3.03541 -0.00003 0.00026 0.00113 0.00140 3.03681 D6 0.94610 0.00000 0.00033 0.00292 0.00325 0.94935 D7 0.98290 0.00002 0.00018 0.00102 0.00120 0.98410 D8 -1.13934 -0.00002 0.00029 0.00149 0.00178 -1.13756 D9 3.05454 0.00000 0.00035 0.00328 0.00363 3.05817 D10 1.12793 -0.00004 0.00000 0.00489 0.00489 1.13282 D11 -3.03434 0.00001 -0.00008 0.00512 0.00504 -3.02930 D12 -0.94232 -0.00001 -0.00015 0.00212 0.00196 -0.94035 D13 -3.07223 -0.00003 -0.00006 0.00339 0.00333 -3.06891 D14 -0.95132 0.00003 -0.00015 0.00363 0.00348 -0.94784 D15 1.14070 0.00001 -0.00021 0.00062 0.00040 1.14110 D16 -0.98000 -0.00003 -0.00003 0.00323 0.00320 -0.97680 D17 1.14091 0.00003 -0.00011 0.00347 0.00335 1.14426 D18 -3.05026 0.00001 -0.00018 0.00046 0.00028 -3.04998 D19 -3.13976 0.00004 -0.00013 0.00011 -0.00002 -3.13978 D20 1.03243 -0.00004 -0.00001 -0.00018 -0.00019 1.03225 D21 -1.05570 -0.00001 -0.00008 0.00083 0.00075 -1.05495 D22 -1.03505 0.00005 -0.00014 0.00045 0.00031 -1.03474 D23 3.13714 -0.00003 -0.00002 0.00017 0.00014 3.13729 D24 1.04900 0.00000 -0.00009 0.00117 0.00109 1.05009 D25 1.05414 0.00004 -0.00013 0.00040 0.00027 1.05440 D26 -1.05685 -0.00004 -0.00002 0.00012 0.00010 -1.05675 D27 3.13820 -0.00001 -0.00008 0.00112 0.00104 3.13924 D28 1.07849 -0.00004 0.00003 -0.00645 -0.00642 1.07207 D29 3.13810 -0.00001 0.00013 -0.00260 -0.00247 3.13563 D30 -1.02991 -0.00001 0.00024 -0.00414 -0.00391 -1.03382 D31 -3.12762 0.00000 0.00009 -0.00446 -0.00437 -3.13199 D32 -1.06801 0.00003 0.00019 -0.00061 -0.00042 -1.06843 D33 1.04717 0.00002 0.00029 -0.00215 -0.00185 1.04531 D34 -1.02256 -0.00003 0.00004 -0.00642 -0.00638 -1.02893 D35 1.03705 0.00000 0.00015 -0.00257 -0.00242 1.03463 D36 -3.13095 0.00000 0.00025 -0.00411 -0.00386 -3.13481 Item Value Threshold Converged? Maximum Force 0.000711 0.000450 NO RMS Force 0.000117 0.000300 YES Maximum Displacement 0.035978 0.001800 NO RMS Displacement 0.005531 0.001200 NO Predicted change in Energy=-4.659741D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.399401 -2.898866 1.316339 2 1 0 4.489945 -2.946590 1.318959 3 1 0 3.059751 -1.865961 1.279205 4 1 0 2.989722 -3.431304 2.174705 5 6 0 1.363468 -3.616020 0.051792 6 1 0 1.023941 -2.583278 0.005463 7 1 0 1.029404 -4.172298 -0.826331 8 1 0 1.038661 -4.111716 0.966503 9 6 0 3.454619 -4.997792 -0.057411 10 1 0 3.081312 -5.458563 -0.974010 11 1 0 4.544713 -4.942143 -0.068105 12 1 0 3.112918 -5.558209 0.813966 13 7 0 2.895407 -3.583987 0.040019 14 6 0 3.367400 -2.771914 -1.178461 15 1 0 4.463652 -2.784440 -1.151540 16 1 0 2.992425 -3.297636 -2.064879 17 8 0 2.794305 -1.482423 -0.969729 18 1 0 2.944743 -0.895117 -1.756851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091591 0.000000 3 H 1.087950 1.792985 0.000000 4 H 1.090009 1.793856 1.804750 0.000000 5 C 2.501682 3.439289 2.728851 2.680593 0.000000 6 H 2.731447 3.724306 2.506289 3.047795 1.088110 7 H 3.439411 4.252056 3.724887 3.660347 1.091853 8 H 2.677029 3.659659 3.037434 2.393606 1.089913 9 C 2.509129 2.678382 3.427949 2.766290 2.508811 10 H 3.449483 3.681300 4.240783 3.746009 2.719967 11 H 2.720920 2.430881 3.671955 3.119428 3.448665 12 H 2.721498 2.995293 3.721823 2.527946 2.722789 13 N 1.533751 2.141148 2.124666 2.142216 1.532319 14 C 2.498233 2.743670 2.637332 3.438191 2.498355 15 H 2.690009 2.475954 2.953483 3.695241 3.427925 16 H 3.428889 3.717010 3.638286 4.241691 2.689826 17 O 2.756549 3.202667 2.296795 3.704563 2.764604 18 H 3.696785 4.007093 3.189577 4.678825 3.629729 6 7 8 9 10 6 H 0.000000 7 H 1.793571 0.000000 8 H 1.805530 1.793881 0.000000 9 C 3.426665 2.674761 2.769545 0.000000 10 H 3.668707 2.426235 3.122821 1.091706 0.000000 11 H 4.238572 3.677630 3.748655 1.091566 1.796913 12 H 3.723938 2.992048 2.533406 1.090928 1.791030 13 N 2.122498 2.139776 2.141115 1.523502 2.139359 14 C 2.632310 2.747962 3.437872 2.493771 2.709563 15 H 3.634657 3.718329 4.240086 2.667245 3.015513 16 H 2.944750 2.480421 3.697187 2.670971 2.422293 17 O 2.301536 3.220383 3.707352 3.691363 3.986487 18 H 3.105659 3.908236 4.625615 4.469901 4.632120 11 12 13 14 15 11 H 0.000000 12 H 1.790984 0.000000 13 N 2.139273 2.131632 0.000000 14 C 2.707185 3.434817 1.538484 0.000000 15 H 2.415799 3.658072 2.125672 1.096654 0.000000 16 H 3.016804 3.662302 2.126501 1.096689 1.806119 17 O 3.980768 4.460393 2.333749 1.426461 2.124858 18 H 4.667996 5.327458 3.234377 2.008865 2.498605 16 17 18 16 H 0.000000 17 O 2.129225 0.000000 18 H 2.422653 0.993540 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4995434 2.6969483 2.6919959 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 78 basis functions, 126 primitive gaussians, 78 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 283.6158587921 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not 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 and R2 ints in memory in canonical form, NReq=10579466. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -287.806308011 A.U. after 10 cycles Convg = 0.5633D-08 -V/T = 2.0096 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000144888 0.000194737 -0.000880933 2 1 -0.000086771 0.000127299 0.000229768 3 1 0.000155194 0.000075083 0.000152072 4 1 -0.000031739 -0.000037830 -0.000023170 5 6 0.000248714 0.000318531 -0.000799079 6 1 -0.000041457 -0.000243420 0.000118079 7 1 -0.000262014 0.000112781 0.000247097 8 1 -0.000101873 0.000007376 0.000024919 9 6 -0.000224427 0.000301055 0.000165903 10 1 0.000270549 -0.000207688 0.000332641 11 1 -0.000186226 -0.000340044 0.000001250 12 1 0.000295024 -0.000270929 -0.000333987 13 7 0.000367773 0.000207479 -0.000221863 14 6 -0.000503883 0.000602194 0.000923196 15 1 -0.000633528 -0.000406037 -0.000135520 16 1 0.000387173 0.000219661 0.000489671 17 8 0.000473641 -0.000970325 -0.000767504 18 1 -0.000271037 0.000310075 0.000477459 ------------------------------------------------------------------- Cartesian Forces: Max 0.000970325 RMS 0.000377289 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001053452 RMS 0.000273779 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 7 8 9 10 11 12 13 14 15 16 17 18 19 21 22 23 24 25 26 27 28 29 30 20 31 33 34 32 35 36 38 37 39 40 42 43 DE= 8.99D-06 DEPred=-4.66D-06 R=-1.93D+00 Trust test=-1.93D+00 RLast= 4.88D-02 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 1 -1 0 -1 -1 0 0 0 0 0 0 0 0 1 ITU= -1 -1 -1 1 1 0 0 0 0 0 1 1 1 1 1 1 0 0 1 0 ITU= -1 1 0 Eigenvalues --- 0.00005 0.00197 0.00256 0.00278 0.00754 Eigenvalues --- 0.01990 0.03292 0.04554 0.05026 0.05846 Eigenvalues --- 0.05939 0.05956 0.05970 0.06053 0.06134 Eigenvalues --- 0.06303 0.07364 0.08102 0.13311 0.13533 Eigenvalues --- 0.14919 0.15619 0.15696 0.15912 0.15966 Eigenvalues --- 0.15998 0.16015 0.16060 0.16484 0.17220 Eigenvalues --- 0.22271 0.23457 0.28351 0.29584 0.30951 Eigenvalues --- 0.34069 0.34544 0.34751 0.34805 0.34814 Eigenvalues --- 0.34815 0.34819 0.34859 0.35040 0.37183 Eigenvalues --- 0.38317 0.46388 0.51941 Eigenvalue 1 is 4.69D-05 Eigenvector: A32 A31 R16 D33 D36 1 0.83195 0.46984 -0.18643 0.06897 0.05124 D1 D7 D2 D32 D16 1 -0.05114 -0.04615 -0.04278 0.04153 0.04153 En-DIIS/RFO-DIIS IScMMF= 0 using points: 43 42 RFO step: Lambda=-1.35750328D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.23877 0.76123 Iteration 1 RMS(Cart)= 0.03743930 RMS(Int)= 0.05119660 Iteration 2 RMS(Cart)= 0.02567016 RMS(Int)= 0.02645388 Iteration 3 RMS(Cart)= 0.01265328 RMS(Int)= 0.00446750 Iteration 4 RMS(Cart)= 0.00295707 RMS(Int)= 0.00011088 Iteration 5 RMS(Cart)= 0.00013533 RMS(Int)= 0.00006236 Iteration 6 RMS(Cart)= 0.00000005 RMS(Int)= 0.00006236 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06281 -0.00009 -0.00013 0.00121 0.00108 2.06389 R2 2.05593 -0.00006 -0.00015 0.00664 0.00649 2.06242 R3 2.05982 0.00001 0.00010 -0.00158 -0.00148 2.05834 R4 2.89837 -0.00026 -0.00079 0.02874 0.02795 2.92632 R5 2.05623 -0.00023 -0.00043 0.00334 0.00291 2.05914 R6 2.06330 -0.00017 -0.00033 0.00295 0.00262 2.06593 R7 2.05964 0.00005 0.00016 -0.00163 -0.00146 2.05817 R8 2.89566 0.00015 -0.00018 0.00584 0.00566 2.90132 R9 2.06303 -0.00028 -0.00043 0.00370 0.00327 2.06630 R10 2.06276 -0.00020 -0.00028 0.00230 0.00202 2.06478 R11 2.06156 -0.00022 -0.00039 0.00233 0.00194 2.06350 R12 2.87900 0.00053 0.00050 0.00010 0.00061 2.87961 R13 2.90731 -0.00105 -0.00308 -0.01555 -0.01863 2.88868 R14 2.07238 -0.00063 -0.00119 0.01438 0.01319 2.08557 R15 2.07244 -0.00063 -0.00123 0.01583 0.01460 2.08704 R16 2.69562 -0.00064 -0.00088 -0.14438 -0.14526 2.55036 R17 1.87752 -0.00024 0.00003 -0.02767 -0.02765 1.84987 A1 1.93209 -0.00025 -0.00061 0.01065 0.01004 1.94213 A2 1.93076 -0.00011 -0.00044 -0.00504 -0.00548 1.92528 A3 1.88678 0.00038 0.00119 -0.00281 -0.00162 1.88517 A4 1.95336 -0.00005 -0.00045 -0.00051 -0.00094 1.95242 A5 1.86827 0.00026 0.00107 -0.00993 -0.00885 1.85942 A6 1.88979 -0.00019 -0.00065 0.00735 0.00670 1.89649 A7 1.93247 -0.00019 0.00011 0.02159 0.02173 1.95420 A8 1.95455 -0.00015 -0.00129 -0.00208 -0.00345 1.95110 A9 1.86689 0.00009 0.00022 -0.02636 -0.02616 1.84073 A10 1.93058 -0.00022 -0.00087 -0.00027 -0.00115 1.92943 A11 1.88636 0.00049 0.00176 0.00078 0.00255 1.88892 A12 1.89009 0.00001 0.00023 0.00518 0.00537 1.89546 A13 1.93347 -0.00036 -0.00166 0.01024 0.00855 1.94202 A14 1.92486 -0.00045 -0.00165 0.00809 0.00641 1.93127 A15 1.89637 0.00040 0.00164 -0.00772 -0.00610 1.89027 A16 1.92497 -0.00042 -0.00165 0.00718 0.00549 1.93046 A17 1.89640 0.00030 0.00132 -0.01002 -0.00873 1.88767 A18 1.88669 0.00056 0.00219 -0.00878 -0.00662 1.88007 A19 1.90865 0.00019 -0.00030 0.00479 0.00434 1.91299 A20 1.92531 -0.00005 -0.00027 -0.00054 -0.00075 1.92456 A21 1.89914 -0.00024 -0.00134 0.01281 0.01131 1.91044 A22 1.92629 0.00001 0.00065 -0.00462 -0.00390 1.92240 A23 1.90058 -0.00022 -0.00074 0.01516 0.01426 1.91483 A24 1.90347 0.00030 0.00196 -0.02720 -0.02517 1.87830 A25 1.85585 -0.00017 -0.00059 -0.01358 -0.01429 1.84156 A26 1.85690 0.00005 0.00004 0.00017 0.00020 1.85710 A27 1.81111 -0.00028 0.00140 -0.01473 -0.01344 1.79767 A28 1.93495 -0.00012 -0.00238 0.01271 0.01032 1.94527 A29 1.99144 0.00036 0.00132 -0.01031 -0.00928 1.98216 A30 1.99791 0.00010 0.00034 0.02123 0.02157 2.01948 A31 4.11677 -0.00066 0.02013 0.33370 0.35383 4.47060 A32 2.22024 0.00045 0.02729 0.63827 0.66557 2.88581 D1 3.07648 0.00009 -0.00113 -0.02358 -0.02470 3.05178 D2 0.95483 -0.00002 -0.00157 -0.02061 -0.02219 0.93263 D3 -1.13263 -0.00020 -0.00298 0.00509 0.00211 -1.13052 D4 -1.12472 0.00014 -0.00062 -0.01795 -0.01855 -1.14328 D5 3.03681 0.00003 -0.00106 -0.01497 -0.01605 3.02076 D6 0.94935 -0.00015 -0.00247 0.01072 0.00826 0.95760 D7 0.98410 0.00012 -0.00091 -0.02011 -0.02101 0.96308 D8 -1.13756 0.00001 -0.00135 -0.01714 -0.01851 -1.15607 D9 3.05817 -0.00018 -0.00276 0.00856 0.00580 3.06396 D10 1.13282 -0.00021 -0.00372 0.00862 0.00494 1.13776 D11 -3.02930 -0.00014 -0.00384 0.00812 0.00433 -3.02497 D12 -0.94035 0.00010 -0.00149 -0.01861 -0.02009 -0.96045 D13 -3.06891 -0.00012 -0.00253 0.02013 0.01759 -3.05132 D14 -0.94784 -0.00004 -0.00265 0.01962 0.01698 -0.93086 D15 1.14110 0.00019 -0.00031 -0.00710 -0.00744 1.13366 D16 -0.97680 -0.00009 -0.00244 0.02319 0.02074 -0.95606 D17 1.14426 -0.00002 -0.00255 0.02269 0.02013 1.16439 D18 -3.04998 0.00021 -0.00021 -0.00403 -0.00429 -3.05427 D19 -3.13978 0.00013 0.00002 -0.01829 -0.01831 3.12509 D20 1.03225 -0.00009 0.00014 -0.02091 -0.02070 1.01154 D21 -1.05495 -0.00001 -0.00057 -0.01977 -0.02036 -1.07531 D22 -1.03474 0.00012 -0.00024 -0.01640 -0.01668 -1.05143 D23 3.13729 -0.00010 -0.00011 -0.01902 -0.01907 3.11821 D24 1.05009 -0.00003 -0.00083 -0.01788 -0.01873 1.03136 D25 1.05440 0.00011 -0.00020 -0.01854 -0.01878 1.03562 D26 -1.05675 -0.00010 -0.00008 -0.02116 -0.02117 -1.07792 D27 3.13924 -0.00003 -0.00079 -0.02002 -0.02083 3.11841 D28 1.07207 0.00014 0.00489 0.00676 0.01166 1.08373 D29 3.13563 -0.00006 0.00188 0.01482 0.01663 -3.13093 D30 -1.03382 -0.00006 0.00298 0.03188 0.03469 -0.99912 D31 -3.13199 0.00010 0.00333 0.02880 0.03229 -3.09970 D32 -1.06843 -0.00010 0.00032 0.03685 0.03726 -1.03117 D33 1.04531 -0.00009 0.00141 0.05391 0.05532 1.10064 D34 -1.02893 0.00016 0.00485 0.01597 0.02089 -1.00804 D35 1.03463 -0.00003 0.00184 0.02403 0.02586 1.06049 D36 -3.13481 -0.00003 0.00294 0.04109 0.04393 -3.09089 Item Value Threshold Converged? Maximum Force 0.001053 0.000450 NO RMS Force 0.000274 0.000300 YES Maximum Displacement 0.456712 0.001800 NO RMS Displacement 0.071489 0.001200 NO Predicted change in Energy=-6.402003D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.398992 -2.895881 1.346531 2 1 0 4.488948 -2.963816 1.360541 3 1 0 3.067345 -1.856548 1.316190 4 1 0 2.975822 -3.432114 2.194935 5 6 0 1.359931 -3.597785 0.042580 6 1 0 1.042053 -2.555928 0.013934 7 1 0 1.031100 -4.150151 -0.841695 8 1 0 1.026624 -4.097331 0.951195 9 6 0 3.456328 -4.968540 -0.087267 10 1 0 3.067695 -5.410704 -1.008713 11 1 0 4.546597 -4.900243 -0.109531 12 1 0 3.124646 -5.538420 0.783130 13 7 0 2.894719 -3.557761 0.040542 14 6 0 3.387894 -2.752750 -1.161719 15 1 0 4.489496 -2.805525 -1.120487 16 1 0 2.992512 -3.259540 -2.059813 17 8 0 2.897427 -1.518420 -0.922398 18 1 0 2.797661 -1.136799 -1.818321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092161 0.000000 3 H 1.091386 1.802489 0.000000 4 H 1.089224 1.790271 1.806372 0.000000 5 C 2.520065 3.453938 2.751228 2.696513 0.000000 6 H 2.728836 3.723011 2.507351 3.043671 1.089649 7 H 3.459543 4.267781 3.750116 3.676770 1.093243 8 H 2.688476 3.666076 3.052683 2.405987 1.089138 9 C 2.520908 2.679809 3.435912 2.792837 2.508129 10 H 3.461397 3.690609 4.247023 3.766513 2.703396 11 H 2.730308 2.431910 3.672186 3.151714 3.445921 12 H 2.715823 2.970406 3.720701 2.540052 2.725563 13 N 1.548542 2.153308 2.133355 2.159577 1.535311 14 C 2.512355 2.760194 2.654423 3.449415 2.505405 15 H 2.698804 2.486073 2.976653 3.698087 3.431410 16 H 3.449732 3.745076 3.656689 4.258279 2.683242 17 O 2.701297 3.135908 2.270348 3.658707 2.760224 18 H 3.670457 4.037773 3.227371 4.626709 3.403891 6 7 8 9 10 6 H 0.000000 7 H 1.809355 0.000000 8 H 1.804056 1.793674 0.000000 9 C 3.414625 2.668455 2.782242 0.000000 10 H 3.646749 2.400960 3.119641 1.093439 0.000000 11 H 4.218162 3.668436 3.762980 1.092633 1.804509 12 H 3.718079 2.991702 2.550819 1.091956 1.797292 13 N 2.106359 2.145307 2.147139 1.523823 2.136412 14 C 2.631325 2.758554 3.442078 2.463505 2.681540 15 H 3.637866 3.721054 4.236993 2.610290 2.970012 16 H 2.932539 2.474699 3.692259 2.650800 2.395406 17 O 2.322833 3.227335 3.696084 3.593486 3.896962 18 H 2.907446 3.626958 4.423973 4.255894 4.358285 11 12 13 14 15 11 H 0.000000 12 H 1.796123 0.000000 13 N 2.133889 2.127748 0.000000 14 C 2.657333 3.407594 1.528626 0.000000 15 H 2.326615 3.599345 2.111199 1.103636 0.000000 16 H 2.985077 3.645967 2.123673 1.104416 1.824670 17 O 3.849317 4.372739 2.255254 1.349593 2.056832 18 H 4.488013 5.123352 3.053825 1.841412 2.476676 16 17 18 16 H 0.000000 17 O 2.081886 0.000000 18 H 2.145301 0.978911 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4304975 2.7882004 2.7720838 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 78 basis functions, 126 primitive gaussians, 78 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 285.9529373560 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not 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 and R2 ints in memory in canonical form, NReq=10579466. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -287.797101901 A.U. after 13 cycles Convg = 0.3015D-08 -V/T = 2.0088 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002068530 0.000820829 -0.007452430 2 1 -0.000569779 0.000993951 -0.000697113 3 1 0.001730667 -0.001896539 0.001099072 4 1 -0.001251744 -0.001036269 -0.000710983 5 6 0.004850579 0.004295753 -0.000635336 6 1 -0.002874138 -0.001916330 -0.000702181 7 1 -0.000175330 0.001698285 0.000685552 8 1 0.000173950 -0.000104885 0.000470985 9 6 -0.001848270 -0.000136169 0.004508429 10 1 0.001419401 -0.000543910 0.001545519 11 1 -0.001050975 -0.001736075 -0.000193126 12 1 0.001378898 -0.001535016 -0.001702996 13 7 0.002730416 -0.018958435 0.008563464 14 6 0.022409596 -0.050557259 0.008230739 15 1 -0.003204071 -0.003966019 -0.002896170 16 1 0.003579122 0.000687545 0.003627315 17 8 -0.016543024 0.047527326 -0.008476240 18 1 -0.008686767 0.026363216 -0.005264498 ------------------------------------------------------------------- Cartesian Forces: Max 0.050557259 RMS 0.011547834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.074521203 RMS 0.010152634 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 -- RFO/linear search Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 21 22 23 24 25 26 27 28 29 30 20 31 33 34 32 35 36 38 37 39 40 43 44 42 DE= 9.22D-03 DEPred=-6.40D-05 R=-1.44D+02 Trust test=-1.44D+02 RLast= 7.40D-01 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 1 -1 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 1 -1 -1 -1 1 1 0 0 0 0 0 1 1 1 1 1 1 0 0 1 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.98956. Iteration 1 RMS(Cart)= 0.05413106 RMS(Int)= 0.05480794 Iteration 2 RMS(Cart)= 0.02621532 RMS(Int)= 0.03634631 Iteration 3 RMS(Cart)= 0.01796196 RMS(Int)= 0.01461871 Iteration 4 RMS(Cart)= 0.01209310 RMS(Int)= 0.00059532 Iteration 5 RMS(Cart)= 0.00082740 RMS(Int)= 0.00000181 Iteration 6 RMS(Cart)= 0.00000189 RMS(Int)= 0.00000076 Iteration 7 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06389 -0.00064 -0.00123 0.00000 -0.00123 2.06265 R2 2.06242 -0.00260 -0.00662 0.00000 -0.00662 2.05580 R3 2.05834 0.00044 0.00159 0.00000 0.00159 2.05993 R4 2.92632 -0.00803 -0.02868 0.00000 -0.02868 2.89764 R5 2.05914 -0.00098 -0.00343 0.00000 -0.00343 2.05570 R6 2.06593 -0.00136 -0.00303 0.00000 -0.00303 2.06290 R7 2.05817 0.00039 0.00166 0.00000 0.00166 2.05983 R8 2.90132 -0.00208 -0.00584 0.00000 -0.00584 2.89548 R9 2.06630 -0.00159 -0.00379 0.00000 -0.00379 2.06251 R10 2.06478 -0.00115 -0.00237 0.00000 -0.00237 2.06241 R11 2.06350 -0.00098 -0.00243 0.00000 -0.00243 2.06107 R12 2.87961 0.00327 0.00005 0.00000 0.00005 2.87966 R13 2.88868 0.01382 0.01444 0.00000 0.01444 2.90312 R14 2.08557 -0.00312 -0.01460 0.00000 -0.01460 2.07097 R15 2.08704 -0.00455 -0.01605 0.00000 -0.01605 2.07100 R16 2.55036 0.07452 0.14261 0.00000 0.14261 2.69297 R17 1.84987 0.01598 0.02739 0.00000 0.02739 1.87727 A1 1.94213 -0.00086 -0.01072 0.00000 -0.01072 1.93140 A2 1.92528 0.00136 0.00485 0.00000 0.00485 1.93013 A3 1.88517 -0.00006 0.00315 0.00000 0.00315 1.88832 A4 1.95242 0.00015 0.00035 0.00000 0.00035 1.95276 A5 1.85942 0.00209 0.01015 0.00000 0.01015 1.86957 A6 1.89649 -0.00275 -0.00748 0.00000 -0.00748 1.88901 A7 1.95420 -0.00251 -0.02136 0.00000 -0.02136 1.93284 A8 1.95110 -0.00138 0.00174 0.00000 0.00174 1.95284 A9 1.84073 0.00500 0.02618 0.00000 0.02618 1.86691 A10 1.92943 0.00015 0.00001 0.00000 0.00001 1.92944 A11 1.88892 0.00019 -0.00023 0.00000 -0.00023 1.88868 A12 1.89546 -0.00117 -0.00502 0.00000 -0.00502 1.89044 A13 1.94202 -0.00171 -0.01062 0.00000 -0.01062 1.93140 A14 1.93127 -0.00203 -0.00849 0.00000 -0.00849 1.92278 A15 1.89027 0.00126 0.00817 0.00000 0.00817 1.89845 A16 1.93046 -0.00206 -0.00758 0.00000 -0.00758 1.92288 A17 1.88767 0.00168 0.01035 0.00000 0.01035 1.89802 A18 1.88007 0.00321 0.00939 0.00000 0.00939 1.88946 A19 1.91299 0.00080 -0.00468 0.00000 -0.00468 1.90831 A20 1.92456 -0.00121 0.00039 0.00000 0.00039 1.92495 A21 1.91044 -0.00121 -0.01293 0.00000 -0.01293 1.89751 A22 1.92240 -0.00018 0.00470 0.00000 0.00470 1.92710 A23 1.91483 -0.00152 -0.01507 0.00000 -0.01506 1.89977 A24 1.87830 0.00332 0.02746 0.00000 0.02746 1.90576 A25 1.84156 -0.00279 0.01338 0.00000 0.01338 1.85494 A26 1.85710 -0.00414 -0.00015 0.00000 -0.00015 1.85696 A27 1.79767 0.02380 0.01512 0.00000 0.01512 1.81279 A28 1.94527 -0.00284 -0.01330 0.00000 -0.01330 1.93196 A29 1.98216 -0.00416 0.01090 0.00000 0.01090 1.99306 A30 2.01948 -0.00709 -0.02091 0.00000 -0.02091 1.99857 A31 4.47060 -0.04213 -0.32396 0.00000 -0.32396 4.14663 A32 2.88581 0.00229 -0.62314 0.00000 -0.62314 2.26267 D1 3.05178 0.00069 0.02297 0.00000 0.02297 3.07475 D2 0.93263 0.00117 0.01992 0.00000 0.01992 0.95255 D3 -1.13052 -0.00143 -0.00596 0.00000 -0.00596 -1.13649 D4 -1.14328 0.00078 0.01755 0.00000 0.01755 -1.12573 D5 3.02076 0.00126 0.01450 0.00000 0.01450 3.03526 D6 0.95760 -0.00134 -0.01139 0.00000 -0.01139 0.94622 D7 0.96308 0.00065 0.01961 0.00000 0.01961 0.98269 D8 -1.15607 0.00113 0.01656 0.00000 0.01656 -1.13951 D9 3.06396 -0.00147 -0.00933 0.00000 -0.00933 3.05464 D10 1.13776 -0.00010 -0.00972 0.00000 -0.00972 1.12804 D11 -3.02497 -0.00121 -0.00927 0.00000 -0.00927 -3.03425 D12 -0.96045 0.00183 0.01794 0.00000 0.01794 -0.94251 D13 -3.05132 -0.00023 -0.02070 0.00000 -0.02070 -3.07202 D14 -0.93086 -0.00134 -0.02025 0.00000 -0.02025 -0.95111 D15 1.13366 0.00170 0.00696 0.00000 0.00696 1.14063 D16 -0.95606 -0.00063 -0.02369 0.00000 -0.02369 -0.97975 D17 1.16439 -0.00173 -0.02324 0.00000 -0.02324 1.14115 D18 -3.05427 0.00131 0.00397 0.00000 0.00397 -3.05030 D19 3.12509 0.00027 0.01814 0.00000 0.01814 -3.13995 D20 1.01154 0.00018 0.02067 0.00000 0.02067 1.03221 D21 -1.07531 0.00012 0.01940 0.00000 0.01940 -1.05591 D22 -1.05143 -0.00008 0.01620 0.00000 0.01620 -1.03522 D23 3.11821 -0.00017 0.01873 0.00000 0.01873 3.13694 D24 1.03136 -0.00023 0.01746 0.00000 0.01746 1.04882 D25 1.03562 0.00019 0.01832 0.00000 0.01832 1.05395 D26 -1.07792 0.00010 0.02085 0.00000 0.02085 -1.05707 D27 3.11841 0.00004 0.01958 0.00000 0.01958 3.13799 D28 1.08373 0.00391 -0.00518 0.00000 -0.00518 1.07855 D29 -3.13093 -0.00268 -0.01401 0.00000 -0.01401 3.13825 D30 -0.99912 -0.00092 -0.03047 0.00000 -0.03046 -1.02958 D31 -3.09970 0.00320 -0.02763 0.00000 -0.02763 -3.12733 D32 -1.03117 -0.00339 -0.03646 0.00000 -0.03646 -1.06763 D33 1.10064 -0.00163 -0.05291 0.00000 -0.05291 1.04773 D34 -1.00804 0.00410 -0.01437 0.00000 -0.01437 -1.02241 D35 1.06049 -0.00249 -0.02320 0.00000 -0.02320 1.03730 D36 -3.09089 -0.00074 -0.03965 0.00000 -0.03965 -3.13053 Item Value Threshold Converged? Maximum Force 0.074521 0.000450 NO RMS Force 0.010153 0.000300 NO Maximum Displacement 0.442029 0.001800 NO RMS Displacement 0.067510 0.001200 NO Predicted change in Energy=-3.537089D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.398322 -2.898172 1.315976 2 1 0 4.488734 -2.946594 1.323016 3 1 0 3.060216 -1.864841 1.278527 4 1 0 2.985463 -3.429956 2.173296 5 6 0 1.365043 -3.615529 0.048656 6 1 0 1.025805 -2.582812 0.006336 7 1 0 1.029905 -4.168928 -0.830612 8 1 0 1.038369 -4.113487 0.961595 9 6 0 3.457381 -4.997475 -0.056406 10 1 0 3.087111 -5.460815 -0.972614 11 1 0 4.547352 -4.942834 -0.065800 12 1 0 3.116462 -5.559840 0.813697 13 7 0 2.896906 -3.583674 0.039311 14 6 0 3.369014 -2.769952 -1.175217 15 1 0 4.464488 -2.786816 -1.149288 16 1 0 2.994548 -3.292981 -2.062497 17 8 0 2.799618 -1.480665 -0.964709 18 1 0 2.921052 -0.902887 -1.763636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091509 0.000000 3 H 1.087884 1.792438 0.000000 4 H 1.090066 1.793443 1.804379 0.000000 5 C 2.500985 3.439319 2.729671 2.678487 0.000000 6 H 2.728268 3.722615 2.504551 3.041977 1.087832 7 H 3.439777 4.253905 3.725513 3.659747 1.091641 8 H 2.678051 3.660230 3.040513 2.393033 1.090017 9 C 2.508783 2.678172 3.428291 2.766115 2.509719 10 H 3.449875 3.681817 4.242569 3.745861 2.722792 11 H 2.722171 2.432533 3.673259 3.121193 3.449918 12 H 2.723271 2.995261 3.724546 2.530232 2.726372 13 N 1.533364 2.141888 2.125256 2.141345 1.532223 14 C 2.494663 2.743382 2.633523 3.434422 2.495750 15 H 2.688240 2.477580 2.952338 3.693332 3.424674 16 H 3.425345 3.716756 3.634052 4.238016 2.686315 17 O 2.751236 3.199335 2.290767 3.698830 2.764517 18 H 3.700400 4.020172 3.193662 4.678638 3.614414 6 7 8 9 10 6 H 0.000000 7 H 1.793395 0.000000 8 H 1.804341 1.793085 0.000000 9 C 3.427403 2.679276 2.769364 0.000000 10 H 3.672905 2.433358 3.123108 1.091431 0.000000 11 H 4.239835 3.681888 3.749176 1.091381 1.795250 12 H 3.726308 2.998684 2.536194 1.090669 1.789294 13 N 2.122223 2.141257 2.141371 1.523852 2.140988 14 C 2.630916 2.747238 3.435543 2.494274 2.713165 15 H 3.633403 3.715931 4.237236 2.663769 3.013080 16 H 2.942848 2.478839 3.693913 2.672810 2.428151 17 O 2.303056 3.221277 3.707343 3.691289 3.990527 18 H 3.089807 3.887672 4.612952 4.468549 4.629039 11 12 13 14 15 11 H 0.000000 12 H 1.789318 0.000000 13 N 2.140639 2.133801 0.000000 14 C 2.709373 3.435554 1.536265 0.000000 15 H 2.414379 3.655153 2.122513 1.095910 0.000000 16 H 3.019936 3.664151 2.124061 1.095924 1.803019 17 O 3.981108 4.461253 2.332417 1.425057 2.124121 18 H 4.674256 5.326165 3.230762 2.008193 2.511733 16 17 18 16 H 0.000000 17 O 2.127821 0.000000 18 H 2.409827 0.993407 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5041103 2.6981465 2.6943773 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 78 basis functions, 126 primitive gaussians, 78 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 283.7203803011 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not 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 and R2 ints in memory in canonical form, NReq=10579466. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -287.806317165 A.U. after 13 cycles Convg = 0.7446D-08 -V/T = 2.0095 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000068497 0.000056474 -0.000166772 2 1 -0.000032034 0.000045122 0.000058369 3 1 0.000072545 0.000079896 0.000061243 4 1 0.000013645 0.000004300 0.000008668 5 6 0.000000148 0.000063602 -0.000193205 6 1 -0.000030325 -0.000059442 0.000007031 7 1 -0.000051838 0.000038043 0.000044169 8 1 -0.000009537 -0.000005142 0.000011481 9 6 -0.000041433 0.000100504 -0.000051859 10 1 0.000013862 -0.000009986 0.000049338 11 1 -0.000036614 -0.000004135 0.000007629 12 1 0.000020011 -0.000009132 -0.000031924 13 7 -0.000067923 -0.000367817 0.000432709 14 6 0.000041159 0.000011675 0.000013092 15 1 -0.000089807 -0.000059487 -0.000034540 16 1 0.000095872 0.000037660 0.000027068 17 8 0.000252406 -0.000258177 -0.000702045 18 1 -0.000218634 0.000336043 0.000459548 ------------------------------------------------------------------- Cartesian Forces: Max 0.000702045 RMS 0.000165475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000741208 RMS 0.000107131 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 Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 21 22 23 24 25 26 27 28 29 30 20 31 33 34 32 35 36 38 37 39 40 43 42 45 ITU= 0 -1 -1 0 -1 0 0 0 1 -1 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 1 -1 -1 -1 1 1 0 0 0 0 0 1 1 1 1 1 1 0 0 ITU= 1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00076 0.00218 0.00261 0.00309 0.00683 Eigenvalues --- 0.01523 0.04312 0.04980 0.05377 0.05821 Eigenvalues --- 0.05898 0.05930 0.05972 0.06007 0.06113 Eigenvalues --- 0.07083 0.07901 0.12387 0.13464 0.14790 Eigenvalues --- 0.15011 0.15493 0.15839 0.15979 0.16001 Eigenvalues --- 0.16012 0.16079 0.16161 0.17046 0.18119 Eigenvalues --- 0.23252 0.26394 0.29059 0.30940 0.32901 Eigenvalues --- 0.33620 0.34661 0.34745 0.34804 0.34810 Eigenvalues --- 0.34816 0.34854 0.34866 0.35345 0.36610 Eigenvalues --- 0.37276 0.43735 0.50096 RFO step: Lambda=-3.37400247D-05 EMin= 7.59866674D-04 Quartic linear search produced a step of -0.40970. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.379 Iteration 1 RMS(Cart)= 0.00669656 RMS(Int)= 0.00023132 Iteration 2 RMS(Cart)= 0.00022386 RMS(Int)= 0.00000266 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000265 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06265 -0.00003 -0.00001 -0.00008 -0.00009 2.06257 R2 2.05580 -0.00001 -0.00003 -0.00095 -0.00098 2.05483 R3 2.05993 0.00000 0.00001 0.00017 0.00017 2.06010 R4 2.89764 0.00005 -0.00012 -0.00181 -0.00193 2.89571 R5 2.05570 -0.00005 -0.00001 -0.00043 -0.00045 2.05526 R6 2.06290 -0.00004 -0.00001 -0.00020 -0.00021 2.06269 R7 2.05983 0.00002 0.00001 0.00018 0.00019 2.06002 R8 2.89548 0.00009 -0.00003 0.00026 0.00023 2.89572 R9 2.06251 -0.00004 -0.00002 -0.00019 -0.00021 2.06230 R10 2.06241 -0.00003 -0.00001 -0.00013 -0.00014 2.06227 R11 2.06107 -0.00003 -0.00001 -0.00014 -0.00015 2.06091 R12 2.87966 -0.00009 0.00000 0.00115 0.00115 2.88081 R13 2.90312 0.00028 0.00006 0.00226 0.00232 2.90544 R14 2.07097 -0.00009 -0.00006 -0.00022 -0.00028 2.07068 R15 2.07100 -0.00007 -0.00007 -0.00023 -0.00030 2.07070 R16 2.69297 0.00009 0.00062 -0.00227 -0.00165 2.69132 R17 1.87727 -0.00020 0.00012 -0.00097 -0.00085 1.87642 A1 1.93140 -0.00009 -0.00005 -0.00134 -0.00139 1.93001 A2 1.93013 -0.00005 0.00002 0.00202 0.00204 1.93217 A3 1.88832 0.00009 0.00001 -0.00080 -0.00079 1.88753 A4 1.95276 -0.00003 0.00000 0.00211 0.00211 1.95487 A5 1.86957 0.00010 0.00004 -0.00036 -0.00032 1.86925 A6 1.88901 -0.00001 -0.00003 -0.00183 -0.00186 1.88715 A7 1.93284 -0.00006 -0.00009 -0.00258 -0.00268 1.93016 A8 1.95284 -0.00003 0.00001 0.00225 0.00226 1.95510 A9 1.86691 0.00006 0.00011 0.00136 0.00148 1.86838 A10 1.92944 -0.00003 0.00000 0.00185 0.00185 1.93130 A11 1.88868 0.00009 0.00000 -0.00132 -0.00132 1.88736 A12 1.89044 -0.00002 -0.00002 -0.00170 -0.00172 1.88872 A13 1.93140 -0.00001 -0.00005 -0.00036 -0.00041 1.93099 A14 1.92278 -0.00003 -0.00004 -0.00010 -0.00014 1.92264 A15 1.89845 0.00003 0.00004 -0.00018 -0.00015 1.89830 A16 1.92288 -0.00002 -0.00003 0.00019 0.00015 1.92303 A17 1.89802 -0.00001 0.00004 0.00012 0.00016 1.89818 A18 1.88946 0.00004 0.00004 0.00036 0.00040 1.88986 A19 1.90831 0.00007 -0.00002 -0.00056 -0.00060 1.90772 A20 1.92495 0.00001 0.00000 0.00173 0.00174 1.92669 A21 1.89751 -0.00006 -0.00006 -0.00241 -0.00247 1.89504 A22 1.92710 -0.00001 0.00002 0.00158 0.00160 1.92870 A23 1.89977 -0.00003 -0.00007 -0.00363 -0.00370 1.89607 A24 1.90576 0.00003 0.00012 0.00316 0.00328 1.90904 A25 1.85494 -0.00001 0.00006 0.00007 0.00012 1.85506 A26 1.85696 0.00009 0.00000 -0.00217 -0.00218 1.85478 A27 1.81279 -0.00011 0.00006 -0.00269 -0.00263 1.81016 A28 1.93196 -0.00006 -0.00006 0.00658 0.00652 1.93848 A29 1.99306 0.00006 0.00005 0.00043 0.00048 1.99354 A30 1.99857 0.00002 -0.00009 -0.00299 -0.00309 1.99548 A31 4.14663 -0.00074 -0.00140 -0.03278 -0.03418 4.11245 A32 2.26267 0.00039 -0.00269 -0.03555 -0.03824 2.22443 D1 3.07475 0.00002 0.00010 0.00848 0.00857 3.08333 D2 0.95255 -0.00002 0.00009 0.00578 0.00586 0.95841 D3 -1.13649 -0.00002 -0.00003 0.00236 0.00233 -1.13415 D4 -1.12573 0.00002 0.00008 0.00626 0.00634 -1.11939 D5 3.03526 -0.00002 0.00006 0.00356 0.00362 3.03888 D6 0.94622 -0.00002 -0.00005 0.00014 0.00010 0.94631 D7 0.98269 0.00003 0.00008 0.00756 0.00764 0.99033 D8 -1.13951 -0.00001 0.00007 0.00486 0.00493 -1.13458 D9 3.05464 -0.00001 -0.00004 0.00144 0.00140 3.05603 D10 1.12804 -0.00005 -0.00004 -0.00343 -0.00347 1.12457 D11 -3.03425 0.00000 -0.00004 -0.00063 -0.00067 -3.03492 D12 -0.94251 0.00001 0.00008 0.00194 0.00201 -0.94049 D13 -3.07202 -0.00003 -0.00009 -0.00643 -0.00652 -3.07854 D14 -0.95111 0.00001 -0.00009 -0.00364 -0.00373 -0.95484 D15 1.14063 0.00002 0.00003 -0.00107 -0.00104 1.13958 D16 -0.97975 -0.00003 -0.00010 -0.00594 -0.00604 -0.98580 D17 1.14115 0.00001 -0.00010 -0.00314 -0.00324 1.13791 D18 -3.05030 0.00002 0.00002 -0.00058 -0.00056 -3.05086 D19 -3.13995 0.00004 0.00008 0.00579 0.00587 -3.13409 D20 1.03221 -0.00004 0.00009 0.00433 0.00442 1.03663 D21 -1.05591 -0.00001 0.00008 0.00585 0.00593 -1.04997 D22 -1.03522 0.00005 0.00007 0.00531 0.00538 -1.02984 D23 3.13694 -0.00003 0.00008 0.00385 0.00393 3.14088 D24 1.04882 -0.00001 0.00008 0.00537 0.00545 1.05427 D25 1.05395 0.00004 0.00008 0.00581 0.00589 1.05983 D26 -1.05707 -0.00004 0.00009 0.00435 0.00444 -1.05263 D27 3.13799 -0.00001 0.00008 0.00587 0.00596 -3.13924 D28 1.07855 0.00000 -0.00002 -0.00463 -0.00465 1.07389 D29 3.13825 -0.00003 -0.00006 0.00191 0.00184 3.14009 D30 -1.02958 -0.00002 -0.00013 -0.00385 -0.00398 -1.03356 D31 -3.12733 0.00002 -0.00012 -0.00879 -0.00891 -3.13624 D32 -1.06763 0.00000 -0.00016 -0.00225 -0.00241 -1.07004 D33 1.04773 0.00001 -0.00023 -0.00801 -0.00823 1.03949 D34 -1.02241 0.00001 -0.00006 -0.00717 -0.00723 -1.02964 D35 1.03730 -0.00002 -0.00010 -0.00063 -0.00073 1.03656 D36 -3.13053 -0.00001 -0.00017 -0.00639 -0.00656 -3.13709 Item Value Threshold Converged? Maximum Force 0.000741 0.000450 NO RMS Force 0.000107 0.000300 YES Maximum Displacement 0.026681 0.001800 NO RMS Displacement 0.006715 0.001200 NO Predicted change in Energy=-8.943719D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.399071 -2.896500 1.312418 2 1 0 4.489677 -2.939628 1.315382 3 1 0 3.057415 -1.864958 1.272923 4 1 0 2.989913 -3.429745 2.170721 5 6 0 1.365555 -3.614769 0.048488 6 1 0 1.027145 -2.582075 0.005105 7 1 0 1.030665 -4.165788 -0.832228 8 1 0 1.039463 -4.113709 0.961216 9 6 0 3.457480 -5.001158 -0.053923 10 1 0 3.090749 -5.464046 -0.971653 11 1 0 4.547460 -4.947621 -0.059091 12 1 0 3.112509 -5.563493 0.814499 13 7 0 2.897609 -3.586296 0.039317 14 6 0 3.366599 -2.770856 -1.176823 15 1 0 4.461968 -2.780062 -1.149087 16 1 0 2.990579 -3.295933 -2.062037 17 8 0 2.787555 -1.486881 -0.966078 18 1 0 2.934378 -0.894737 -1.749517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091463 0.000000 3 H 1.087368 1.791115 0.000000 4 H 1.090157 1.794745 1.805313 0.000000 5 C 2.499724 3.438165 2.724605 2.678926 0.000000 6 H 2.726530 3.719382 2.498723 3.043172 1.087594 7 H 3.438015 4.252113 3.719301 3.660344 1.091528 8 H 2.678188 3.661677 3.037463 2.394779 1.090115 9 C 2.509957 2.681480 3.428750 2.763512 2.511715 10 H 3.450266 3.682419 4.241776 3.744738 2.727051 11 H 2.721568 2.434040 3.673868 3.114797 3.451462 12 H 2.728167 3.005353 3.727245 2.531254 2.726930 13 N 1.532341 2.140374 2.123754 2.139138 1.532347 14 C 2.492621 2.738772 2.630114 3.432503 2.493543 15 H 2.683714 2.469785 2.945560 3.689195 3.423259 16 H 3.422479 3.712305 3.629617 4.234872 2.682662 17 O 2.748186 3.195740 2.286678 3.695291 2.753060 18 H 3.687607 3.999268 3.176730 4.668792 3.618370 6 7 8 9 10 6 H 0.000000 7 H 1.791449 0.000000 8 H 1.805604 1.794222 0.000000 9 C 3.429574 2.681983 2.768552 0.000000 10 H 3.676721 2.439029 3.125247 1.091322 0.000000 11 H 4.241762 3.684678 3.747330 1.091306 1.794845 12 H 3.727294 2.999894 2.533953 1.090589 1.789051 13 N 2.123269 2.140300 2.140274 1.524461 2.141333 14 C 2.627858 2.742475 3.433661 2.498682 2.715043 15 H 3.628963 3.714092 4.236218 2.672386 3.019187 16 H 2.939004 2.471910 3.689942 2.675502 2.428926 17 O 2.289474 3.206418 3.697366 3.692014 3.988709 18 H 3.092466 3.894267 4.615253 4.473407 4.637683 11 12 13 14 15 11 H 0.000000 12 H 1.789286 0.000000 13 N 2.141237 2.134572 0.000000 14 C 2.716995 3.439295 1.537495 0.000000 15 H 2.427697 3.663905 2.123567 1.095759 0.000000 16 H 3.027167 3.664854 2.123356 1.095765 1.806817 17 O 3.987056 4.460361 2.330338 1.424183 2.123552 18 H 4.678188 5.329465 3.231992 2.008635 2.499700 16 17 18 16 H 0.000000 17 O 2.124856 0.000000 18 H 2.422100 0.992959 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5113911 2.6995740 2.6968546 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 78 basis functions, 126 primitive gaussians, 78 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 283.8120400240 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not 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 and R2 ints in memory in canonical form, NReq=10579466. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -287.806307219 A.U. after 10 cycles Convg = 0.8508D-08 -V/T = 2.0095 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000253648 -0.000542882 0.000124016 2 1 0.000017619 -0.000121467 0.000320925 3 1 -0.000159048 0.000320638 0.000212495 4 1 0.000229017 0.000290838 0.000176588 5 6 0.000031166 -0.000617614 -0.000136980 6 1 0.000060931 0.000037452 0.000262238 7 1 -0.000174389 -0.000248017 0.000128594 8 1 -0.000234725 0.000065956 -0.000138770 9 6 -0.000143651 0.000604638 -0.000282193 10 1 -0.000067532 -0.000013056 -0.000011131 11 1 0.000015989 0.000072167 0.000016097 12 1 -0.000021173 0.000066982 0.000060596 13 7 -0.000105077 0.000406944 -0.000259501 14 6 -0.000384852 -0.000760690 0.000374748 15 1 -0.000067750 -0.000327936 -0.000445638 16 1 0.000708292 -0.000122830 -0.000205354 17 8 0.000153431 0.000479256 -0.000308813 18 1 -0.000111896 0.000409623 0.000112083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000760690 RMS 0.000288789 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000801272 RMS 0.000265303 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 -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 21 22 23 24 25 26 27 28 29 30 20 31 33 34 32 35 36 38 37 39 40 43 42 45 46 DE= 9.95D-06 DEPred=-8.94D-06 R=-1.11D+00 Trust test=-1.11D+00 RLast= 6.08D-02 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 0 1 -1 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 1 -1 -1 -1 1 1 0 0 0 0 0 1 1 1 1 1 1 0 ITU= 0 1 0 -1 1 0 Eigenvalues --- 0.00130 0.00224 0.00258 0.00311 0.00829 Eigenvalues --- 0.02366 0.04831 0.05080 0.05438 0.05846 Eigenvalues --- 0.05921 0.05930 0.05952 0.06034 0.06147 Eigenvalues --- 0.07175 0.07769 0.10535 0.14028 0.14338 Eigenvalues --- 0.14989 0.15355 0.15846 0.15896 0.15997 Eigenvalues --- 0.16007 0.16060 0.16122 0.16879 0.19279 Eigenvalues --- 0.21085 0.22059 0.28655 0.30954 0.31550 Eigenvalues --- 0.34528 0.34648 0.34778 0.34804 0.34815 Eigenvalues --- 0.34818 0.34845 0.34878 0.35101 0.37160 Eigenvalues --- 0.37996 0.46241 0.48839 En-DIIS/RFO-DIIS IScMMF= 0 using points: 46 45 RFO step: Lambda=-1.36493156D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.26971 0.73029 Iteration 1 RMS(Cart)= 0.00819900 RMS(Int)= 0.00030570 Iteration 2 RMS(Cart)= 0.00040487 RMS(Int)= 0.00000231 Iteration 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000222 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06257 0.00002 0.00006 -0.00028 -0.00022 2.06235 R2 2.05483 0.00030 0.00071 -0.00015 0.00056 2.05539 R3 2.06010 -0.00009 -0.00013 0.00030 0.00018 2.06028 R4 2.89571 0.00075 0.00141 -0.00029 0.00112 2.89682 R5 2.05526 0.00000 0.00033 -0.00066 -0.00034 2.05492 R6 2.06269 0.00008 0.00016 -0.00008 0.00007 2.06276 R7 2.06002 -0.00008 -0.00014 0.00029 0.00015 2.06017 R8 2.89572 0.00033 -0.00017 -0.00084 -0.00101 2.89471 R9 2.06230 0.00004 0.00015 0.00009 0.00024 2.06254 R10 2.06227 0.00002 0.00010 -0.00002 0.00008 2.06235 R11 2.06091 0.00002 0.00011 0.00024 0.00035 2.06127 R12 2.88081 -0.00074 -0.00084 -0.00312 -0.00396 2.87686 R13 2.90544 0.00032 -0.00170 0.01095 0.00925 2.91469 R14 2.07068 -0.00008 0.00021 -0.00085 -0.00064 2.07004 R15 2.07070 -0.00002 0.00022 -0.00084 -0.00062 2.07007 R16 2.69132 0.00080 0.00121 0.00434 0.00555 2.69686 R17 1.87642 0.00014 0.00062 0.00157 0.00219 1.87861 A1 1.93001 -0.00007 0.00101 -0.00200 -0.00098 1.92903 A2 1.93217 -0.00040 -0.00149 -0.00060 -0.00209 1.93008 A3 1.88753 0.00024 0.00058 0.00003 0.00061 1.88813 A4 1.95487 -0.00033 -0.00154 -0.00008 -0.00162 1.95325 A5 1.86925 0.00013 0.00023 0.00291 0.00314 1.87239 A6 1.88715 0.00048 0.00136 -0.00010 0.00126 1.88841 A7 1.93016 0.00010 0.00195 -0.00186 0.00009 1.93025 A8 1.95510 -0.00018 -0.00165 0.00043 -0.00122 1.95387 A9 1.86838 -0.00017 -0.00108 0.00315 0.00207 1.87045 A10 1.93130 -0.00030 -0.00135 -0.00030 -0.00165 1.92965 A11 1.88736 0.00024 0.00097 -0.00038 0.00058 1.88794 A12 1.88872 0.00033 0.00126 -0.00093 0.00033 1.88905 A13 1.93099 0.00007 0.00030 0.00112 0.00142 1.93241 A14 1.92264 0.00005 0.00010 0.00044 0.00054 1.92318 A15 1.89830 0.00001 0.00011 -0.00051 -0.00040 1.89789 A16 1.92303 0.00007 -0.00011 0.00053 0.00042 1.92345 A17 1.89818 -0.00009 -0.00012 -0.00069 -0.00081 1.89737 A18 1.88986 -0.00011 -0.00029 -0.00096 -0.00125 1.88862 A19 1.90772 -0.00003 0.00044 0.00295 0.00339 1.91111 A20 1.92669 0.00002 -0.00127 0.00185 0.00058 1.92726 A21 1.89504 0.00019 0.00180 -0.00208 -0.00028 1.89476 A22 1.92870 -0.00013 -0.00117 0.00060 -0.00057 1.92813 A23 1.89607 0.00034 0.00270 0.00024 0.00294 1.89900 A24 1.90904 -0.00038 -0.00240 -0.00363 -0.00603 1.90301 A25 1.85506 0.00004 -0.00009 -0.00131 -0.00140 1.85366 A26 1.85478 0.00041 0.00159 0.00089 0.00249 1.85726 A27 1.81016 0.00059 0.00192 -0.00247 -0.00055 1.80961 A28 1.93848 -0.00062 -0.00476 0.00301 -0.00175 1.93673 A29 1.99354 -0.00021 -0.00035 -0.00234 -0.00269 1.99085 A30 1.99548 -0.00004 0.00226 0.00175 0.00401 1.99949 A31 4.11245 -0.00053 0.02496 0.00409 0.02905 4.14150 A32 2.22443 0.00030 0.02793 0.05815 0.08607 2.31050 D1 3.08333 -0.00030 -0.00626 0.00629 0.00003 3.08336 D2 0.95841 -0.00014 -0.00428 0.00242 -0.00186 0.95655 D3 -1.13415 0.00020 -0.00170 0.00705 0.00535 -1.12881 D4 -1.11939 -0.00018 -0.00463 0.00554 0.00091 -1.11847 D5 3.03888 -0.00002 -0.00265 0.00167 -0.00098 3.03791 D6 0.94631 0.00032 -0.00007 0.00630 0.00623 0.95255 D7 0.99033 -0.00023 -0.00558 0.00704 0.00147 0.99180 D8 -1.13458 -0.00007 -0.00360 0.00317 -0.00042 -1.13501 D9 3.05603 0.00027 -0.00102 0.00780 0.00679 3.06282 D10 1.12457 0.00007 0.00253 0.00514 0.00767 1.13224 D11 -3.03492 -0.00001 0.00049 0.00977 0.01025 -3.02466 D12 -0.94049 -0.00034 -0.00147 0.00582 0.00435 -0.93615 D13 -3.07854 0.00023 0.00476 0.00445 0.00922 -3.06932 D14 -0.95484 0.00015 0.00272 0.00908 0.01180 -0.94303 D15 1.13958 -0.00018 0.00076 0.00514 0.00590 1.14548 D16 -0.98580 0.00019 0.00441 0.00336 0.00777 -0.97802 D17 1.13791 0.00012 0.00237 0.00798 0.01035 1.14826 D18 -3.05086 -0.00022 0.00041 0.00404 0.00445 -3.04641 D19 -3.13409 -0.00007 -0.00428 0.00019 -0.00409 -3.13818 D20 1.03663 0.00004 -0.00323 -0.00513 -0.00836 1.02828 D21 -1.04997 -0.00006 -0.00433 -0.00351 -0.00784 -1.05782 D22 -1.02984 -0.00003 -0.00393 0.00083 -0.00310 -1.03294 D23 3.14088 0.00008 -0.00287 -0.00449 -0.00736 3.13351 D24 1.05427 -0.00002 -0.00398 -0.00287 -0.00685 1.04742 D25 1.05983 -0.00007 -0.00430 0.00051 -0.00379 1.05605 D26 -1.05263 0.00004 -0.00324 -0.00481 -0.00805 -1.06068 D27 -3.13924 -0.00006 -0.00435 -0.00319 -0.00754 3.13641 D28 1.07389 0.00011 0.00340 0.00317 0.00658 1.08047 D29 3.14009 -0.00039 -0.00135 0.00644 0.00510 -3.13800 D30 -1.03356 0.00003 0.00291 0.00763 0.01054 -1.02302 D31 -3.13624 0.00037 0.00651 0.00566 0.01216 -3.12407 D32 -1.07004 -0.00013 0.00176 0.00892 0.01068 -1.05936 D33 1.03949 0.00030 0.00601 0.01012 0.01613 1.05562 D34 -1.02964 0.00019 0.00528 0.00435 0.00963 -1.02000 D35 1.03656 -0.00031 0.00054 0.00762 0.00815 1.04471 D36 -3.13709 0.00012 0.00479 0.00882 0.01360 -3.12349 Item Value Threshold Converged? Maximum Force 0.000801 0.000450 NO RMS Force 0.000265 0.000300 YES Maximum Displacement 0.039321 0.001800 NO RMS Displacement 0.008199 0.001200 NO Predicted change in Energy=-2.357214D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.398322 -2.896856 1.314513 2 1 0 4.488827 -2.939659 1.317032 3 1 0 3.057267 -1.864666 1.278802 4 1 0 2.991766 -3.430196 2.174112 5 6 0 1.363983 -3.617750 0.047364 6 1 0 1.021938 -2.586835 -0.004547 7 1 0 1.031347 -4.177256 -0.828891 8 1 0 1.036291 -4.110183 0.963143 9 6 0 3.456165 -4.998990 -0.054400 10 1 0 3.084580 -5.462494 -0.970013 11 1 0 4.546026 -4.942988 -0.064801 12 1 0 3.116078 -5.560576 0.816663 13 7 0 2.895474 -3.586879 0.041368 14 6 0 3.371575 -2.772759 -1.179082 15 1 0 4.466468 -2.793403 -1.152121 16 1 0 2.991434 -3.292514 -2.065270 17 8 0 2.808362 -1.479451 -0.962716 18 1 0 2.919886 -0.884799 -1.751526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091348 0.000000 3 H 1.087663 1.790653 0.000000 4 H 1.090252 1.793434 1.804648 0.000000 5 C 2.502776 3.440423 2.730742 2.684755 0.000000 6 H 2.735550 3.726980 2.512186 3.055820 1.087417 7 H 3.440374 4.253328 3.727572 3.663246 1.091567 8 H 2.678583 3.662699 3.037487 2.398481 1.090194 9 C 2.509230 2.681056 3.429364 2.764607 2.509065 10 H 3.449636 3.683365 4.242909 3.744913 2.720035 11 H 2.721467 2.434349 3.673927 3.117209 3.448802 12 H 2.724504 3.000669 3.725156 2.529158 2.726945 13 N 1.532934 2.141258 2.126838 2.140659 1.531814 14 C 2.496825 2.739835 2.639057 3.438080 2.499721 15 H 2.689967 2.473581 2.959356 3.693789 3.426912 16 H 3.427103 3.715731 3.636743 4.241617 2.686559 17 O 2.746427 3.186443 2.287957 3.698477 2.771067 18 H 3.698361 4.012490 3.187774 4.679193 3.622963 6 7 8 9 10 6 H 0.000000 7 H 1.791388 0.000000 8 H 1.804777 1.793296 0.000000 9 C 3.427308 2.674851 2.771491 0.000000 10 H 3.668247 2.426421 3.124311 1.091447 0.000000 11 H 4.239609 3.677383 3.750795 1.091348 1.795861 12 H 3.728665 2.994582 2.539804 1.090775 1.789643 13 N 2.124226 2.140296 2.140111 1.522368 2.139295 14 C 2.633419 2.751711 3.439678 2.495630 2.713070 15 H 3.636535 3.717470 4.239618 2.662765 3.011116 16 H 2.936576 2.480594 3.696275 2.677990 2.432504 17 O 2.309913 3.233241 3.710784 3.692132 3.992615 18 H 3.090480 3.906163 4.617408 4.482678 4.646846 11 12 13 14 15 11 H 0.000000 12 H 1.789733 0.000000 13 N 2.138837 2.131954 0.000000 14 C 2.707554 3.438052 1.542389 0.000000 15 H 2.410250 3.654710 2.126509 1.095420 0.000000 16 H 3.023688 3.669492 2.129268 1.095436 1.805181 17 O 3.977664 4.462786 2.336027 1.427119 2.124067 18 H 4.685965 5.338256 3.242885 2.023885 2.528631 16 17 18 16 H 0.000000 17 O 2.129868 0.000000 18 H 2.429125 0.994118 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4999471 2.6942737 2.6916259 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 78 basis functions, 126 primitive gaussians, 78 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 283.5539276784 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not 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 and R2 ints in memory in canonical form, NReq=10579466. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -287.806273707 A.U. after 10 cycles Convg = 0.9991D-08 -V/T = 2.0096 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008180 -0.000309430 0.000219241 2 1 0.000108410 -0.000137055 0.000098316 3 1 -0.000192050 0.000046224 -0.000182017 4 1 0.000040659 0.000085925 -0.000018993 5 6 0.000078010 -0.000458518 -0.000159475 6 1 0.000315975 0.000392256 0.000285106 7 1 -0.000084609 -0.000164249 0.000061770 8 1 -0.000169321 0.000104053 -0.000096065 9 6 -0.000054091 -0.000164213 0.000236836 10 1 0.000128744 -0.000112784 0.000092908 11 1 -0.000028498 -0.000178301 0.000010391 12 1 0.000128225 -0.000161747 -0.000124835 13 7 0.000579242 0.002168493 -0.002019541 14 6 -0.001440770 0.002231730 0.001258174 15 1 0.000040936 -0.000344016 -0.000187105 16 1 0.000159046 -0.000138080 -0.000051710 17 8 -0.000207018 -0.001035529 0.000282781 18 1 0.000588930 -0.001824758 0.000294220 ------------------------------------------------------------------- Cartesian Forces: Max 0.002231730 RMS 0.000667501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002861844 RMS 0.000508026 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 Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 21 22 23 24 25 26 27 28 29 30 20 31 33 32 35 36 38 37 39 40 43 42 45 46 47 DE= 3.35D-05 DEPred=-2.36D-05 R=-1.42D+00 Trust test=-1.42D+00 RLast= 1.03D-01 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 0 0 1 -1 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 1 -1 -1 -1 1 1 0 0 0 0 0 1 1 1 1 1 1 ITU= 0 0 1 0 -1 1 0 Eigenvalues --- 0.00000 0.00225 0.00259 0.00306 0.00817 Eigenvalues --- 0.04464 0.04972 0.05241 0.05781 0.05845 Eigenvalues --- 0.05892 0.05938 0.05948 0.06036 0.06107 Eigenvalues --- 0.07148 0.08264 0.12961 0.14365 0.14663 Eigenvalues --- 0.15169 0.15627 0.15876 0.15992 0.15998 Eigenvalues --- 0.16077 0.16097 0.16231 0.17538 0.18534 Eigenvalues --- 0.20678 0.26973 0.28961 0.30799 0.31692 Eigenvalues --- 0.34378 0.34657 0.34771 0.34793 0.34814 Eigenvalues --- 0.34817 0.34821 0.34856 0.35178 0.36807 Eigenvalues --- 0.37257 0.47626 0.51952 Eigenvalue 1 is 5.17D-07 Eigenvector: A32 A31 D36 D34 D30 1 0.86203 0.46643 0.06725 0.06234 0.06203 D28 D33 D31 R16 D35 1 0.05712 0.05401 0.04910 -0.04384 0.04038 En-DIIS/RFO-DIIS IScMMF= 0 using points: 47 46 45 RFO step: Lambda=-4.26890072D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.18615 0.17567 0.63817 Iteration 1 RMS(Cart)= 0.00801742 RMS(Int)= 0.00054562 Iteration 2 RMS(Cart)= 0.00057936 RMS(Int)= 0.00000166 Iteration 3 RMS(Cart)= 0.00000172 RMS(Int)= 0.00000059 Iteration 4 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 2.06235 0.00011 0.00023 0.00008 0.00031 2.06266 R2 2.05539 0.00031 0.00017 0.00018 0.00035 2.05573 R3 2.06028 -0.00007 -0.00026 -0.00005 -0.00031 2.05997 R4 2.89682 0.00003 0.00032 0.00001 0.00033 2.89716 R5 2.05492 0.00026 0.00056 0.00013 0.00069 2.05561 R6 2.06276 0.00006 0.00008 0.00006 0.00014 2.06290 R7 2.06017 -0.00008 -0.00024 -0.00001 -0.00025 2.05992 R8 2.89471 -0.00014 0.00067 0.00030 0.00097 2.89568 R9 2.06254 -0.00007 -0.00006 0.00002 -0.00004 2.06250 R10 2.06235 -0.00004 0.00003 0.00002 0.00004 2.06239 R11 2.06127 -0.00006 -0.00019 0.00009 -0.00010 2.06117 R12 2.87686 0.00062 0.00248 0.00001 0.00249 2.87935 R13 2.91469 -0.00215 -0.00901 0.00119 -0.00782 2.90687 R14 2.07004 0.00004 0.00070 0.00045 0.00115 2.07120 R15 2.07007 0.00005 0.00070 0.00045 0.00115 2.07122 R16 2.69686 -0.00286 -0.00346 0.00008 -0.00338 2.69348 R17 1.87861 -0.00126 -0.00124 -0.00056 -0.00181 1.87681 A1 1.92903 0.00018 0.00169 0.00027 0.00196 1.93099 A2 1.93008 -0.00008 0.00040 -0.00051 -0.00011 1.92997 A3 1.88813 0.00008 0.00001 0.00018 0.00019 1.88832 A4 1.95325 0.00004 -0.00003 -0.00021 -0.00023 1.95302 A5 1.87239 -0.00033 -0.00235 -0.00014 -0.00249 1.86990 A6 1.88841 0.00011 0.00016 0.00043 0.00060 1.88901 A7 1.93025 0.00031 0.00164 0.00013 0.00177 1.93202 A8 1.95387 0.00001 -0.00045 -0.00018 -0.00062 1.95325 A9 1.87045 -0.00070 -0.00263 -0.00005 -0.00268 1.86777 A10 1.92965 -0.00017 0.00016 -0.00003 0.00013 1.92978 A11 1.88794 0.00021 0.00037 0.00003 0.00040 1.88834 A12 1.88905 0.00034 0.00083 0.00010 0.00093 1.88998 A13 1.93241 -0.00018 -0.00089 0.00039 -0.00050 1.93191 A14 1.92318 -0.00021 -0.00035 0.00009 -0.00026 1.92292 A15 1.89789 0.00018 0.00042 -0.00016 0.00026 1.89816 A16 1.92345 -0.00021 -0.00044 0.00010 -0.00033 1.92312 A17 1.89737 0.00017 0.00056 -0.00027 0.00029 1.89766 A18 1.88862 0.00028 0.00076 -0.00018 0.00058 1.88919 A19 1.91111 -0.00011 -0.00238 0.00048 -0.00189 1.90921 A20 1.92726 -0.00009 -0.00158 0.00028 -0.00130 1.92596 A21 1.89476 0.00013 0.00181 0.00071 0.00252 1.89727 A22 1.92813 0.00012 -0.00056 -0.00023 -0.00079 1.92734 A23 1.89900 -0.00017 -0.00003 -0.00023 -0.00025 1.89875 A24 1.90301 0.00012 0.00281 -0.00101 0.00180 1.90481 A25 1.85366 0.00008 0.00106 0.00038 0.00144 1.85510 A26 1.85726 0.00009 -0.00063 -0.00005 -0.00068 1.85658 A27 1.80961 -0.00102 0.00212 -0.00094 0.00119 1.81080 A28 1.93673 -0.00013 -0.00274 -0.00095 -0.00369 1.93305 A29 1.99085 0.00052 0.00189 0.00146 0.00335 1.99420 A30 1.99949 0.00034 -0.00129 0.00002 -0.00126 1.99823 A31 4.14150 0.00162 -0.00183 -0.03164 -0.03347 4.10803 A32 2.31050 -0.00112 -0.04565 -0.04965 -0.09530 2.21520 D1 3.08336 0.00004 -0.00549 -0.00228 -0.00778 3.07558 D2 0.95655 0.00002 -0.00222 -0.00250 -0.00472 0.95183 D3 -1.12881 -0.00016 -0.00584 -0.00186 -0.00770 -1.13651 D4 -1.11847 0.00011 -0.00479 -0.00194 -0.00673 -1.12520 D5 3.03791 0.00009 -0.00152 -0.00215 -0.00367 3.03424 D6 0.95255 -0.00008 -0.00513 -0.00152 -0.00665 0.94590 D7 0.99180 0.00003 -0.00607 -0.00202 -0.00809 0.98371 D8 -1.13501 0.00000 -0.00280 -0.00223 -0.00503 -1.14004 D9 3.06282 -0.00017 -0.00641 -0.00160 -0.00801 3.05481 D10 1.13224 -0.00008 -0.00403 -0.00181 -0.00584 1.12640 D11 -3.02466 -0.00019 -0.00792 -0.00129 -0.00921 -3.03387 D12 -0.93615 -0.00007 -0.00482 -0.00281 -0.00763 -0.94378 D13 -3.06932 0.00001 -0.00334 -0.00166 -0.00500 -3.07432 D14 -0.94303 -0.00010 -0.00723 -0.00114 -0.00837 -0.95141 D15 1.14548 0.00002 -0.00413 -0.00266 -0.00680 1.13868 D16 -0.97802 0.00011 -0.00247 -0.00162 -0.00409 -0.98212 D17 1.14826 0.00001 -0.00636 -0.00111 -0.00746 1.14080 D18 -3.04641 0.00012 -0.00326 -0.00262 -0.00588 -3.05230 D19 -3.13818 -0.00008 -0.00041 0.00059 0.00018 -3.13800 D20 1.02828 0.00004 0.00398 -0.00005 0.00393 1.03221 D21 -1.05782 0.00010 0.00260 0.00100 0.00360 -1.05422 D22 -1.03294 -0.00009 -0.00091 0.00082 -0.00009 -1.03304 D23 3.13351 0.00002 0.00348 0.00018 0.00366 3.13717 D24 1.04742 0.00008 0.00210 0.00122 0.00332 1.05074 D25 1.05605 -0.00009 -0.00068 0.00068 0.00000 1.05605 D26 -1.06068 0.00002 0.00372 0.00004 0.00376 -1.05693 D27 3.13641 0.00008 0.00233 0.00109 0.00342 3.13983 D28 1.08047 0.00013 -0.00238 -0.00128 -0.00366 1.07680 D29 -3.13800 0.00006 -0.00532 -0.00221 -0.00753 3.13765 D30 -1.02302 -0.00001 -0.00604 -0.00266 -0.00871 -1.03173 D31 -3.12407 -0.00003 -0.00422 -0.00042 -0.00464 -3.12871 D32 -1.05936 -0.00009 -0.00716 -0.00135 -0.00851 -1.06786 D33 1.05562 -0.00016 -0.00787 -0.00180 -0.00968 1.04594 D34 -1.02000 0.00010 -0.00322 -0.00144 -0.00466 -1.02467 D35 1.04471 0.00003 -0.00617 -0.00237 -0.00853 1.03618 D36 -3.12349 -0.00004 -0.00688 -0.00282 -0.00971 -3.13320 Item Value Threshold Converged? Maximum Force 0.002862 0.000450 NO RMS Force 0.000508 0.000300 NO Maximum Displacement 0.050488 0.001800 NO RMS Displacement 0.008243 0.001200 NO Predicted change in Energy=-4.477723D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.397803 -2.896211 1.314186 2 1 0 4.488291 -2.943146 1.319697 3 1 0 3.058679 -1.863300 1.275404 4 1 0 2.987087 -3.427013 2.173172 5 6 0 1.363562 -3.618255 0.049736 6 1 0 1.022320 -2.586270 0.006975 7 1 0 1.029037 -4.171970 -0.829564 8 1 0 1.038235 -4.116798 0.962891 9 6 0 3.457735 -4.997686 -0.055824 10 1 0 3.087593 -5.461422 -0.971880 11 1 0 4.547602 -4.941230 -0.065354 12 1 0 3.117579 -5.560172 0.814567 13 7 0 2.895492 -3.584759 0.039819 14 6 0 3.365435 -2.771461 -1.178342 15 1 0 4.461087 -2.785170 -1.153024 16 1 0 2.990776 -3.297215 -2.064074 17 8 0 2.790874 -1.484085 -0.968331 18 1 0 2.946603 -0.892095 -1.750423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091511 0.000000 3 H 1.087848 1.792155 0.000000 4 H 1.090089 1.793365 1.804525 0.000000 5 C 2.501664 3.439841 2.730485 2.679811 0.000000 6 H 2.729064 3.723380 2.505665 3.042954 1.087781 7 H 3.440098 4.253911 3.725626 3.661330 1.091638 8 H 2.679702 3.661646 3.042714 2.395539 1.090062 9 C 2.509326 2.678663 3.428671 2.767118 2.509887 10 H 3.450020 3.681710 4.242358 3.747034 2.722728 11 H 2.721630 2.431917 3.672625 3.120745 3.449872 12 H 2.724855 2.997137 3.725950 2.532430 2.726277 13 N 1.533111 2.141673 2.125258 2.141137 1.532328 14 C 2.495858 2.744172 2.634336 3.435919 2.496544 15 H 2.688871 2.477911 2.951923 3.694349 3.425686 16 H 3.426240 3.717233 3.634947 4.239235 2.686836 17 O 2.751789 3.200805 2.291259 3.698987 2.761949 18 H 3.689429 4.001156 3.179847 4.671407 3.630226 6 7 8 9 10 6 H 0.000000 7 H 1.792843 0.000000 8 H 1.804590 1.793327 0.000000 9 C 3.427844 2.679375 2.769065 0.000000 10 H 3.672875 2.433227 3.122694 1.091427 0.000000 11 H 4.240128 3.681857 3.748684 1.091370 1.795554 12 H 3.726448 2.998713 2.535547 1.090724 1.789426 13 N 2.122930 2.141096 2.141151 1.523688 2.140631 14 C 2.632387 2.746238 3.436666 2.494923 2.712142 15 H 3.634595 3.715751 4.238661 2.665669 3.013574 16 H 2.944403 2.477424 3.694138 2.672587 2.426120 17 O 2.300830 3.216838 3.705744 3.690902 3.988391 18 H 3.108302 3.909299 4.626300 4.470883 4.637322 11 12 13 14 15 11 H 0.000000 12 H 1.789502 0.000000 13 N 2.140220 2.133498 0.000000 14 C 2.710011 3.436573 1.538251 0.000000 15 H 2.416424 3.657468 2.124454 1.096030 0.000000 16 H 3.020162 3.663828 2.125589 1.096042 1.803890 17 O 3.981622 4.460936 2.332411 1.425329 2.125216 18 H 4.668849 5.329104 3.233886 2.008660 2.496854 16 17 18 16 H 0.000000 17 O 2.127923 0.000000 18 H 2.425888 0.993163 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5023200 2.6979386 2.6942048 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 78 basis functions, 126 primitive gaussians, 78 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 283.6849315034 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not 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 and R2 ints in memory in canonical form, NReq=10579466. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -287.806323046 A.U. after 10 cycles Convg = 0.3576D-08 -V/T = 2.0096 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000081693 -0.000041368 -0.000107138 2 1 -0.000017323 0.000000666 0.000069569 3 1 0.000001033 0.000042542 0.000025728 4 1 0.000009513 0.000027090 0.000012592 5 6 0.000037698 -0.000016173 -0.000164855 6 1 0.000007745 -0.000012821 0.000046844 7 1 -0.000061032 -0.000002732 0.000076330 8 1 -0.000040252 0.000014194 -0.000009917 9 6 -0.000108363 0.000130231 0.000083734 10 1 0.000050373 -0.000039506 0.000066488 11 1 -0.000034862 -0.000068721 -0.000005605 12 1 0.000058279 -0.000037126 -0.000067501 13 7 0.000254444 0.000270225 -0.000499186 14 6 -0.000342648 -0.000108105 0.000735493 15 1 -0.000177452 -0.000105548 -0.000061945 16 1 0.000146291 0.000051986 0.000111536 17 8 0.000333008 -0.000510967 -0.000535145 18 1 -0.000198145 0.000406133 0.000222979 ------------------------------------------------------------------- Cartesian Forces: Max 0.000735493 RMS 0.000201064 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000566435 RMS 0.000109793 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 7 8 9 10 11 12 13 14 15 16 17 18 19 21 22 23 24 25 26 27 28 29 30 20 31 33 34 32 35 36 38 37 39 40 43 42 45 46 47 48 DE= -4.93D-05 DEPred=-4.48D-05 R= 1.10D+00 SS= 1.41D+00 RLast= 1.09D-01 DXNew= 8.4090D-02 3.2567D-01 Trust test= 1.10D+00 RLast= 1.09D-01 DXMaxT set to 8.41D-02 ITU= 1 -1 -1 0 -1 -1 0 -1 0 0 0 1 -1 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 1 -1 -1 -1 1 1 0 0 0 0 0 1 1 1 1 1 ITU= 1 0 0 1 0 -1 1 0 Eigenvalues --- 0.00003 0.00169 0.00256 0.00334 0.00399 Eigenvalues --- 0.01024 0.04567 0.05012 0.05629 0.05815 Eigenvalues --- 0.05870 0.05929 0.05965 0.05987 0.06071 Eigenvalues --- 0.06245 0.08001 0.11546 0.13708 0.14211 Eigenvalues --- 0.14861 0.15129 0.15809 0.15988 0.15999 Eigenvalues --- 0.16062 0.16074 0.16172 0.16628 0.17241 Eigenvalues --- 0.19615 0.23600 0.30516 0.30984 0.31565 Eigenvalues --- 0.34404 0.34642 0.34746 0.34804 0.34815 Eigenvalues --- 0.34818 0.34853 0.34876 0.35248 0.36737 Eigenvalues --- 0.37251 0.43295 0.55339 Eigenvalue 1 is 2.81D-05 Eigenvector: A32 R16 A31 D32 D33 1 0.68992 -0.28334 0.24474 0.20862 0.19244 D35 D29 D36 D18 D4 1 0.14736 0.13203 0.13118 -0.12262 -0.12239 En-DIIS/RFO-DIIS IScMMF= 0 using points: 48 47 46 45 RFO step: Lambda=-2.75006606D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.15157 0.08863 0.06722 -0.30742 Maximum step size ( 0.084) exceeded in Quadratic search. -- Step size scaled by 0.833 Iteration 1 RMS(Cart)= 0.00958072 RMS(Int)= 0.00012518 Iteration 2 RMS(Cart)= 0.00023760 RMS(Int)= 0.00000921 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000920 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06266 -0.00002 -0.00003 -0.00061 -0.00064 2.06202 R2 2.05573 -0.00003 -0.00009 0.00034 0.00025 2.05598 R3 2.05997 -0.00001 0.00004 -0.00049 -0.00045 2.05952 R4 2.89716 0.00000 -0.00023 0.01228 0.01205 2.90921 R5 2.05561 -0.00002 -0.00009 -0.00242 -0.00251 2.05309 R6 2.06290 -0.00004 -0.00002 -0.00006 -0.00008 2.06281 R7 2.05992 0.00000 0.00005 -0.00032 -0.00028 2.05964 R8 2.89568 0.00006 -0.00002 0.00857 0.00855 2.90423 R9 2.06250 -0.00006 -0.00001 0.00005 0.00004 2.06254 R10 2.06239 -0.00004 -0.00002 -0.00031 -0.00033 2.06206 R11 2.06117 -0.00005 0.00002 -0.00027 -0.00025 2.06092 R12 2.87935 0.00000 -0.00018 0.00403 0.00385 2.88320 R13 2.90687 -0.00057 0.00146 0.00437 0.00582 2.91270 R14 2.07120 -0.00018 -0.00006 0.00470 0.00464 2.07584 R15 2.07122 -0.00017 -0.00006 0.00413 0.00408 2.07530 R16 2.69348 -0.00012 0.00026 -0.02982 -0.02956 2.66392 R17 1.87681 0.00003 -0.00001 0.00506 0.00505 1.88186 A1 1.93099 -0.00003 -0.00030 -0.00015 -0.00045 1.93054 A2 1.92997 -0.00005 0.00009 -0.00036 -0.00027 1.92970 A3 1.88832 0.00009 -0.00006 -0.00060 -0.00066 1.88767 A4 1.95302 -0.00002 0.00019 0.00251 0.00270 1.95571 A5 1.86990 0.00000 0.00023 0.00058 0.00082 1.87072 A6 1.88901 0.00002 -0.00015 -0.00212 -0.00227 1.88674 A7 1.93202 -0.00001 -0.00044 -0.00108 -0.00152 1.93050 A8 1.95325 -0.00004 0.00026 0.00428 0.00453 1.95779 A9 1.86777 -0.00002 0.00045 0.00083 0.00129 1.86906 A10 1.92978 -0.00007 0.00016 0.00197 0.00212 1.93190 A11 1.88834 0.00012 -0.00017 -0.00183 -0.00200 1.88634 A12 1.88998 0.00004 -0.00026 -0.00452 -0.00478 1.88519 A13 1.93191 -0.00007 0.00012 0.00352 0.00364 1.93555 A14 1.92292 -0.00008 0.00004 0.00214 0.00218 1.92510 A15 1.89816 0.00008 -0.00009 -0.00228 -0.00237 1.89579 A16 1.92312 -0.00008 0.00008 0.00219 0.00226 1.92538 A17 1.89766 0.00006 -0.00008 -0.00353 -0.00362 1.89404 A18 1.88919 0.00010 -0.00007 -0.00232 -0.00240 1.88679 A19 1.90921 0.00005 0.00029 0.00241 0.00268 1.91189 A20 1.92596 -0.00005 0.00040 0.00117 0.00157 1.92754 A21 1.89727 -0.00002 -0.00037 0.00311 0.00272 1.89999 A22 1.92734 -0.00001 0.00020 -0.00350 -0.00329 1.92405 A23 1.89875 -0.00004 -0.00039 0.00531 0.00489 1.90364 A24 1.90481 0.00007 -0.00014 -0.00835 -0.00848 1.89634 A25 1.85510 -0.00004 -0.00007 0.00291 0.00282 1.85793 A26 1.85658 0.00002 -0.00015 0.00557 0.00541 1.86199 A27 1.81080 0.00009 -0.00063 -0.00637 -0.00700 1.80380 A28 1.93305 -0.00007 0.00085 0.00788 0.00869 1.94173 A29 1.99420 0.00005 0.00001 -0.00938 -0.00939 1.98481 A30 1.99823 -0.00004 -0.00015 -0.00020 -0.00034 1.99788 A31 4.10803 -0.00057 -0.00716 0.02408 0.01691 4.12495 A32 2.21520 0.00040 -0.00460 0.07566 0.07106 2.28627 D1 3.07558 -0.00001 0.00122 -0.01316 -0.01194 3.06364 D2 0.95183 0.00000 0.00053 -0.01113 -0.01060 0.94123 D3 -1.13651 -0.00004 0.00069 -0.00354 -0.00285 -1.13936 D4 -1.12520 0.00001 0.00096 -0.01333 -0.01237 -1.13757 D5 3.03424 0.00002 0.00027 -0.01130 -0.01104 3.02320 D6 0.94590 -0.00002 0.00043 -0.00371 -0.00328 0.94261 D7 0.98371 -0.00001 0.00123 -0.01119 -0.00996 0.97374 D8 -1.14004 0.00001 0.00054 -0.00916 -0.00862 -1.14866 D9 3.05481 -0.00004 0.00070 -0.00157 -0.00087 3.05393 D10 1.12640 -0.00002 -0.00009 -0.00145 -0.00153 1.12487 D11 -3.03387 -0.00005 0.00072 -0.00066 0.00006 -3.03381 D12 -0.94378 0.00000 0.00042 -0.00971 -0.00929 -0.95307 D13 -3.07432 0.00002 -0.00046 -0.00324 -0.00370 -3.07802 D14 -0.95141 -0.00002 0.00035 -0.00246 -0.00211 -0.95351 D15 1.13868 0.00004 0.00005 -0.01150 -0.01146 1.12723 D16 -0.98212 0.00002 -0.00051 -0.00450 -0.00500 -0.98712 D17 1.14080 -0.00002 0.00030 -0.00372 -0.00341 1.13738 D18 -3.05230 0.00004 0.00000 -0.01276 -0.01276 -3.06506 D19 -3.13800 0.00001 0.00071 -0.00612 -0.00542 3.13977 D20 1.03221 -0.00001 -0.00004 -0.00761 -0.00764 1.02457 D21 -1.05422 0.00000 0.00040 -0.00678 -0.00639 -1.06061 D22 -1.03304 0.00001 0.00075 -0.00531 -0.00457 -1.03760 D23 3.13717 -0.00001 0.00000 -0.00680 -0.00679 3.13038 D24 1.05074 0.00000 0.00044 -0.00597 -0.00554 1.04520 D25 1.05605 0.00001 0.00075 -0.00605 -0.00530 1.05076 D26 -1.05693 -0.00001 0.00000 -0.00753 -0.00752 -1.06445 D27 3.13983 0.00000 0.00045 -0.00671 -0.00627 3.13356 D28 1.07680 0.00003 -0.00034 -0.00039 -0.00074 1.07607 D29 3.13765 -0.00007 0.00054 0.01282 0.01337 -3.13216 D30 -1.03173 -0.00006 -0.00001 0.01205 0.01203 -1.01970 D31 -3.12871 0.00005 -0.00043 0.00736 0.00693 -3.12178 D32 -1.06786 -0.00004 0.00045 0.02057 0.02104 -1.04682 D33 1.04594 -0.00003 -0.00010 0.01979 0.01969 1.06564 D34 -1.02467 0.00006 -0.00051 0.00130 0.00078 -1.02389 D35 1.03618 -0.00004 0.00037 0.01451 0.01489 1.05107 D36 -3.13320 -0.00003 -0.00018 0.01374 0.01354 -3.11966 Item Value Threshold Converged? Maximum Force 0.000566 0.000450 NO RMS Force 0.000110 0.000300 YES Maximum Displacement 0.044125 0.001800 NO RMS Displacement 0.009566 0.001200 NO Predicted change in Energy=-6.020985D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.397607 -2.889819 1.320067 2 1 0 4.487390 -2.944187 1.328801 3 1 0 3.066106 -1.854446 1.277517 4 1 0 2.981087 -3.417948 2.177600 5 6 0 1.356738 -3.622628 0.050145 6 1 0 1.009828 -2.593841 0.009830 7 1 0 1.027126 -4.174127 -0.832342 8 1 0 1.038507 -4.128615 0.961531 9 6 0 3.457935 -4.995706 -0.058328 10 1 0 3.080969 -5.458319 -0.972190 11 1 0 4.547233 -4.933382 -0.074321 12 1 0 3.123522 -5.556342 0.815314 13 7 0 2.893022 -3.581891 0.040830 14 6 0 3.367973 -2.774310 -1.183074 15 1 0 4.466086 -2.790043 -1.159097 16 1 0 2.981737 -3.291712 -2.071421 17 8 0 2.814224 -1.496463 -0.964712 18 1 0 2.948701 -0.894479 -1.746517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091173 0.000000 3 H 1.087979 1.791706 0.000000 4 H 1.089850 1.792724 1.806077 0.000000 5 C 2.512938 3.449091 2.748609 2.684487 0.000000 6 H 2.739674 3.735755 2.526265 3.043722 1.086451 7 H 3.449854 4.261070 3.740302 3.667359 1.091594 8 H 2.688590 3.665044 3.063143 2.399476 1.089916 9 C 2.517613 2.681909 3.435916 2.777783 2.512396 10 H 3.457151 3.686928 4.248446 3.754233 2.718069 11 H 2.728023 2.435001 3.674377 3.133768 3.451496 12 H 2.727681 2.991180 3.731080 2.539457 2.728783 13 N 1.539486 2.146519 2.131529 2.144859 1.536852 14 C 2.505980 2.755262 2.644197 3.443557 2.507098 15 H 2.701455 2.492760 2.961819 3.705811 3.438533 16 H 3.440444 3.734872 3.645303 4.250896 2.692799 17 O 2.738976 3.186783 2.284553 3.687014 2.770339 18 H 3.686033 4.003304 3.174918 4.665580 3.633888 6 7 8 9 10 6 H 0.000000 7 H 1.790769 0.000000 8 H 1.806125 1.794486 0.000000 9 C 3.430281 2.680098 2.765066 0.000000 10 H 3.668681 2.426310 3.111115 1.091447 0.000000 11 H 4.241906 3.679976 3.745904 1.091197 1.797681 12 H 3.727320 3.003359 2.531219 1.090594 1.790695 13 N 2.126881 2.143535 2.141453 1.525724 2.140681 14 C 2.648856 2.749921 3.443818 2.491535 2.707536 15 H 3.653848 3.721411 4.247015 2.663270 3.012172 16 H 2.950772 2.476788 3.698019 2.680093 2.431531 17 O 2.325901 3.221976 3.713732 3.671593 3.970833 18 H 3.119586 3.909508 4.630551 4.464231 4.630952 11 12 13 14 15 11 H 0.000000 12 H 1.790665 0.000000 13 N 2.139207 2.133404 0.000000 14 C 2.698441 3.434096 1.541333 0.000000 15 H 2.403587 3.654201 2.131051 1.098487 0.000000 16 H 3.022295 3.671769 2.133935 1.098200 1.813091 17 O 3.950764 4.443734 2.316535 1.409686 2.107079 18 H 4.654491 5.322265 3.227986 2.006744 2.498136 16 17 18 16 H 0.000000 17 O 2.115606 0.000000 18 H 2.419376 0.995836 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4679552 2.7069509 2.7025066 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 78 basis functions, 126 primitive gaussians, 78 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 283.6650504762 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not 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 and R2 ints in memory in canonical form, NReq=10579466. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -287.806040764 A.U. after 11 cycles Convg = 0.2231D-08 -V/T = 2.0096 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000898946 -0.001171345 -0.002626497 2 1 0.000201467 -0.000131560 -0.000200917 3 1 -0.000272187 -0.000332607 -0.000137889 4 1 -0.000176007 -0.000011367 0.000045894 5 6 0.003159456 -0.000146665 -0.000541577 6 1 -0.000101489 0.000957417 0.000428426 7 1 -0.000043960 -0.000222526 0.000179889 8 1 -0.000464419 0.000257692 -0.000033914 9 6 -0.000840307 0.001372168 0.001264765 10 1 0.000329611 -0.000190163 0.000167615 11 1 -0.000000493 -0.000510295 -0.000067821 12 1 0.000257485 -0.000467244 -0.000185602 13 7 0.001043986 -0.001322421 -0.000618299 14 6 0.002461022 -0.004637462 0.000880984 15 1 -0.001477711 -0.002242615 -0.000450020 16 1 0.001353604 -0.000675989 0.001517122 17 8 -0.004106858 0.011054614 -0.001914191 18 1 -0.000424254 -0.001579634 0.002292032 ------------------------------------------------------------------- Cartesian Forces: Max 0.011054614 RMS 0.002020101 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.010447137 RMS 0.001418483 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 -- RFO/linear search Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 21 22 23 24 25 26 27 28 29 30 20 31 33 34 32 35 36 38 37 39 40 43 42 45 46 47 49 48 DE= 2.82D-04 DEPred=-6.02D-06 R=-4.69D+01 Trust test=-4.69D+01 RLast= 1.01D-01 DXMaxT set to 5.00D-02 ITU= -1 1 -1 -1 0 -1 -1 0 -1 0 0 0 1 -1 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 1 -1 -1 -1 1 1 0 0 0 0 0 1 1 1 1 ITU= 1 1 0 0 1 0 -1 1 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.98405. Iteration 1 RMS(Cart)= 0.00939005 RMS(Int)= 0.00011940 Iteration 2 RMS(Cart)= 0.00023200 RMS(Int)= 0.00000017 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06202 0.00021 0.00063 0.00000 0.00063 2.06265 R2 2.05598 -0.00024 -0.00024 0.00000 -0.00024 2.05574 R3 2.05952 0.00011 0.00045 0.00000 0.00045 2.05996 R4 2.90921 -0.00355 -0.01185 0.00000 -0.01185 2.89735 R5 2.05309 0.00092 0.00247 0.00000 0.00247 2.05557 R6 2.06281 -0.00002 0.00008 0.00000 0.00008 2.06290 R7 2.05964 -0.00001 0.00027 0.00000 0.00027 2.05991 R8 2.90423 -0.00257 -0.00841 0.00000 -0.00841 2.89582 R9 2.06254 -0.00017 -0.00004 0.00000 -0.00004 2.06250 R10 2.06206 -0.00003 0.00032 0.00000 0.00032 2.06238 R11 2.06092 0.00001 0.00024 0.00000 0.00024 2.06117 R12 2.88320 -0.00036 -0.00378 0.00000 -0.00378 2.87941 R13 2.91270 -0.00151 -0.00573 0.00000 -0.00573 2.90697 R14 2.07584 -0.00146 -0.00457 0.00000 -0.00457 2.07127 R15 2.07530 -0.00139 -0.00401 0.00000 -0.00401 2.07128 R16 2.66392 0.01045 0.02909 0.00000 0.02909 2.69301 R17 1.88186 -0.00281 -0.00497 0.00000 -0.00497 1.87689 A1 1.93054 0.00035 0.00044 0.00000 0.00044 1.93098 A2 1.92970 0.00019 0.00026 0.00000 0.00026 1.92997 A3 1.88767 -0.00024 0.00064 0.00000 0.00064 1.88831 A4 1.95571 0.00008 -0.00265 0.00000 -0.00265 1.95306 A5 1.87072 -0.00043 -0.00080 0.00000 -0.00080 1.86991 A6 1.88674 0.00000 0.00223 0.00000 0.00223 1.88897 A7 1.93050 0.00028 0.00150 0.00000 0.00150 1.93199 A8 1.95779 -0.00034 -0.00446 0.00000 -0.00446 1.95332 A9 1.86906 -0.00044 -0.00127 0.00000 -0.00127 1.86779 A10 1.93190 -0.00029 -0.00208 0.00000 -0.00208 1.92981 A11 1.88634 0.00011 0.00197 0.00000 0.00197 1.88831 A12 1.88519 0.00070 0.00471 0.00000 0.00471 1.88990 A13 1.93555 -0.00050 -0.00358 0.00000 -0.00358 1.93197 A14 1.92510 -0.00045 -0.00214 0.00000 -0.00214 1.92295 A15 1.89579 0.00029 0.00233 0.00000 0.00233 1.89812 A16 1.92538 -0.00054 -0.00223 0.00000 -0.00223 1.92315 A17 1.89404 0.00056 0.00356 0.00000 0.00356 1.89760 A18 1.88679 0.00070 0.00236 0.00000 0.00236 1.88915 A19 1.91189 0.00016 -0.00264 0.00000 -0.00264 1.90926 A20 1.92754 -0.00052 -0.00155 0.00000 -0.00155 1.92599 A21 1.89999 -0.00010 -0.00268 0.00000 -0.00268 1.89732 A22 1.92405 0.00031 0.00324 0.00000 0.00324 1.92729 A23 1.90364 -0.00077 -0.00481 0.00000 -0.00481 1.89883 A24 1.89634 0.00093 0.00834 0.00000 0.00834 1.90468 A25 1.85793 -0.00159 -0.00278 0.00000 -0.00278 1.85515 A26 1.86199 -0.00174 -0.00532 0.00000 -0.00532 1.85667 A27 1.80380 0.00250 0.00689 0.00000 0.00689 1.81069 A28 1.94173 -0.00024 -0.00855 0.00000 -0.00855 1.93319 A29 1.98481 0.00096 0.00924 0.00000 0.00924 1.99405 A30 1.99788 -0.00006 0.00034 0.00000 0.00034 1.99822 A31 4.12495 -0.00021 -0.01664 0.00000 -0.01664 4.10830 A32 2.28627 0.00011 -0.06993 0.00000 -0.06993 2.21634 D1 3.06364 0.00039 0.01175 0.00000 0.01175 3.07539 D2 0.94123 0.00024 0.01043 0.00000 0.01043 0.95166 D3 -1.13936 -0.00051 0.00280 0.00000 0.00280 -1.13655 D4 -1.13757 0.00044 0.01218 0.00000 0.01218 -1.12540 D5 3.02320 0.00030 0.01086 0.00000 0.01086 3.03406 D6 0.94261 -0.00046 0.00323 0.00000 0.00323 0.94585 D7 0.97374 0.00030 0.00980 0.00000 0.00980 0.98355 D8 -1.14866 0.00015 0.00849 0.00000 0.00849 -1.14018 D9 3.05393 -0.00061 0.00086 0.00000 0.00086 3.05479 D10 1.12487 -0.00018 0.00151 0.00000 0.00151 1.12638 D11 -3.03381 -0.00053 -0.00006 0.00000 -0.00006 -3.03387 D12 -0.95307 0.00031 0.00914 0.00000 0.00914 -0.94393 D13 -3.07802 -0.00002 0.00364 0.00000 0.00364 -3.07438 D14 -0.95351 -0.00037 0.00207 0.00000 0.00207 -0.95144 D15 1.12723 0.00047 0.01127 0.00000 0.01127 1.13850 D16 -0.98712 0.00008 0.00492 0.00000 0.00492 -0.98220 D17 1.13738 -0.00027 0.00336 0.00000 0.00336 1.14074 D18 -3.06506 0.00057 0.01256 0.00000 0.01256 -3.05250 D19 3.13977 0.00004 0.00533 0.00000 0.00533 -3.13808 D20 1.02457 -0.00002 0.00752 0.00000 0.00752 1.03209 D21 -1.06061 0.00017 0.00629 0.00000 0.00629 -1.05432 D22 -1.03760 -0.00006 0.00449 0.00000 0.00449 -1.03311 D23 3.13038 -0.00012 0.00668 0.00000 0.00668 3.13706 D24 1.04520 0.00007 0.00545 0.00000 0.00545 1.05065 D25 1.05076 0.00001 0.00521 0.00000 0.00521 1.05597 D26 -1.06445 -0.00005 0.00740 0.00000 0.00740 -1.05705 D27 3.13356 0.00014 0.00617 0.00000 0.00617 3.13973 D28 1.07607 0.00111 0.00073 0.00000 0.00073 1.07679 D29 -3.13216 -0.00084 -0.01316 0.00000 -0.01316 3.13787 D30 -1.01970 -0.00047 -0.01184 0.00000 -0.01184 -1.03153 D31 -3.12178 0.00079 -0.00682 0.00000 -0.00682 -3.12860 D32 -1.04682 -0.00116 -0.02070 0.00000 -0.02070 -1.06753 D33 1.06564 -0.00079 -0.01938 0.00000 -0.01938 1.04626 D34 -1.02389 0.00126 -0.00076 0.00000 -0.00076 -1.02466 D35 1.05107 -0.00070 -0.01465 0.00000 -0.01465 1.03642 D36 -3.11966 -0.00032 -0.01333 0.00000 -0.01333 -3.13298 Item Value Threshold Converged? Maximum Force 0.010447 0.000450 NO RMS Force 0.001418 0.000300 NO Maximum Displacement 0.043422 0.001800 NO RMS Displacement 0.009414 0.001200 NO Predicted change in Energy=-1.941021D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.397800 -2.896108 1.314279 2 1 0 4.488277 -2.943162 1.319841 3 1 0 3.058796 -1.863158 1.275436 4 1 0 2.986992 -3.426868 2.173242 5 6 0 1.363452 -3.618326 0.049743 6 1 0 1.022119 -2.586392 0.007020 7 1 0 1.029006 -4.172007 -0.829607 8 1 0 1.038239 -4.116988 0.962871 9 6 0 3.457738 -4.997655 -0.055863 10 1 0 3.087488 -5.461374 -0.971883 11 1 0 4.547597 -4.941105 -0.065496 12 1 0 3.117674 -5.560111 0.814581 13 7 0 2.895452 -3.584714 0.039834 14 6 0 3.365474 -2.771508 -1.178419 15 1 0 4.461166 -2.785248 -1.153123 16 1 0 2.990629 -3.297131 -2.064193 17 8 0 2.791246 -1.484281 -0.968273 18 1 0 2.946645 -0.892120 -1.750355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091506 0.000000 3 H 1.087850 1.792148 0.000000 4 H 1.090086 1.793355 1.804549 0.000000 5 C 2.501844 3.439989 2.730775 2.679886 0.000000 6 H 2.729233 3.723578 2.505993 3.042966 1.087760 7 H 3.440254 4.254026 3.725860 3.661426 1.091638 8 H 2.679844 3.661701 3.043041 2.395601 1.090059 9 C 2.509458 2.678714 3.428787 2.767288 2.509927 10 H 3.450134 3.681793 4.242455 3.747150 2.722654 11 H 2.721732 2.431965 3.672653 3.120953 3.449898 12 H 2.724900 2.997042 3.726032 2.532541 2.726316 13 N 1.533212 2.141751 2.125358 2.141197 1.532400 14 C 2.496020 2.744349 2.634493 3.436041 2.496713 15 H 2.689072 2.478149 2.952082 3.694532 3.425892 16 H 3.426467 3.717516 3.635113 4.239422 2.686930 17 O 2.751582 3.200580 2.291148 3.698794 2.762082 18 H 3.689376 4.001188 3.179765 4.671316 3.630296 6 7 8 9 10 6 H 0.000000 7 H 1.792810 0.000000 8 H 1.804615 1.793346 0.000000 9 C 3.427883 2.679387 2.769002 0.000000 10 H 3.672809 2.433116 3.122510 1.091428 0.000000 11 H 4.240156 3.681828 3.748640 1.091367 1.795588 12 H 3.726461 2.998787 2.535477 1.090722 1.789446 13 N 2.122993 2.141135 2.141156 1.523721 2.140632 14 C 2.632650 2.746297 3.436781 2.494870 2.712068 15 H 3.634903 3.715842 4.238795 2.665631 3.013551 16 H 2.944504 2.477413 3.694199 2.672706 2.426205 17 O 2.301229 3.216922 3.705873 3.690595 3.988112 18 H 3.108492 3.909318 4.626379 4.470787 4.637234 11 12 13 14 15 11 H 0.000000 12 H 1.789520 0.000000 13 N 2.140204 2.133497 0.000000 14 C 2.709827 3.436534 1.538300 0.000000 15 H 2.416221 3.657417 2.124560 1.096070 0.000000 16 H 3.020197 3.663954 2.125722 1.096076 1.804037 17 O 3.981131 4.460663 2.332157 1.425079 2.124927 18 H 4.668627 5.329005 3.233800 2.008638 2.496877 16 17 18 16 H 0.000000 17 O 2.127726 0.000000 18 H 2.425800 0.993205 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5017661 2.6980766 2.6943437 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 78 basis functions, 126 primitive gaussians, 78 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 283.6845223380 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not 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 and R2 ints in memory in canonical form, NReq=10579466. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -287.806323119 A.U. after 11 cycles Convg = 0.2287D-08 -V/T = 2.0096 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000065673 -0.000059678 -0.000148030 2 1 -0.000013842 -0.000001432 0.000065209 3 1 -0.000003342 0.000036506 0.000023000 4 1 0.000006572 0.000026436 0.000013116 5 6 0.000087940 -0.000018107 -0.000170803 6 1 0.000006213 0.000002713 0.000052883 7 1 -0.000060748 -0.000006246 0.000077983 8 1 -0.000046980 0.000018125 -0.000010335 9 6 -0.000120033 0.000150380 0.000102421 10 1 0.000054805 -0.000041899 0.000068141 11 1 -0.000034322 -0.000075761 -0.000006600 12 1 0.000061451 -0.000043931 -0.000069375 13 7 0.000267162 0.000246414 -0.000501240 14 6 -0.000299113 -0.000174366 0.000738855 15 1 -0.000198715 -0.000139376 -0.000068011 16 1 0.000165680 0.000040831 0.000134495 17 8 0.000263788 -0.000333943 -0.000557845 18 1 -0.000202190 0.000373333 0.000256137 ------------------------------------------------------------------- Cartesian Forces: Max 0.000738855 RMS 0.000195409 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000583314 RMS 0.000112277 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 Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 21 22 23 24 25 26 27 28 29 30 20 31 33 34 32 35 36 38 37 39 40 43 42 45 46 47 49 48 50 ITU= 0 -1 1 -1 -1 0 -1 -1 0 -1 0 0 0 1 -1 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 1 -1 -1 -1 1 1 0 0 0 0 0 1 1 1 ITU= 1 1 1 0 0 1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00014 0.00112 0.00247 0.00323 0.00748 Eigenvalues --- 0.03127 0.04389 0.05052 0.05764 0.05798 Eigenvalues --- 0.05880 0.05930 0.05967 0.06040 0.06186 Eigenvalues --- 0.06777 0.08427 0.12232 0.13200 0.14296 Eigenvalues --- 0.14986 0.15710 0.15833 0.15951 0.15999 Eigenvalues --- 0.16002 0.16135 0.16357 0.17145 0.17636 Eigenvalues --- 0.22739 0.24216 0.30551 0.31055 0.32826 Eigenvalues --- 0.34295 0.34703 0.34775 0.34806 0.34813 Eigenvalues --- 0.34819 0.34855 0.34943 0.35386 0.36504 Eigenvalues --- 0.37310 0.43872 0.54409 RFO step: Lambda=-3.32617267D-05 EMin= 1.37089934D-04 Quartic linear search produced a step of -0.00048. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.339 Iteration 1 RMS(Cart)= 0.02107891 RMS(Int)= 0.00049608 Iteration 2 RMS(Cart)= 0.00048135 RMS(Int)= 0.00000590 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000589 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06265 -0.00001 0.00000 0.00063 0.00063 2.06327 R2 2.05574 -0.00003 0.00000 0.00068 0.00068 2.05642 R3 2.05996 0.00000 0.00000 0.00030 0.00030 2.06026 R4 2.89735 -0.00006 0.00000 -0.00506 -0.00506 2.89229 R5 2.05557 0.00000 0.00000 0.00252 0.00252 2.05809 R6 2.06290 -0.00004 0.00000 0.00045 0.00045 2.06335 R7 2.05991 0.00000 0.00000 0.00009 0.00009 2.06001 R8 2.89582 0.00001 0.00000 -0.00421 -0.00421 2.89160 R9 2.06250 -0.00006 0.00000 0.00090 0.00090 2.06339 R10 2.06238 -0.00004 0.00000 0.00099 0.00099 2.06337 R11 2.06117 -0.00005 0.00000 0.00070 0.00070 2.06187 R12 2.87941 -0.00001 0.00000 -0.00635 -0.00635 2.87306 R13 2.90697 -0.00058 0.00000 -0.00630 -0.00630 2.90066 R14 2.07127 -0.00020 0.00000 -0.00046 -0.00046 2.07081 R15 2.07128 -0.00019 0.00000 0.00102 0.00102 2.07230 R16 2.69301 0.00004 0.00000 -0.00829 -0.00829 2.68472 R17 1.87689 -0.00001 0.00000 0.00096 0.00096 1.87785 A1 1.93098 -0.00002 0.00000 0.00242 0.00241 1.93339 A2 1.92997 -0.00005 0.00000 0.00163 0.00163 1.93160 A3 1.88831 0.00009 0.00000 -0.00274 -0.00274 1.88557 A4 1.95306 -0.00002 0.00000 -0.00025 -0.00025 1.95281 A5 1.86991 -0.00001 0.00000 -0.00414 -0.00414 1.86577 A6 1.88897 0.00002 0.00000 0.00281 0.00281 1.89178 A7 1.93199 -0.00001 0.00000 0.00382 0.00381 1.93581 A8 1.95332 -0.00004 0.00000 -0.00088 -0.00087 1.95245 A9 1.86779 -0.00003 0.00000 -0.00436 -0.00436 1.86343 A10 1.92981 -0.00008 0.00000 0.00015 0.00015 1.92997 A11 1.88831 0.00012 0.00000 -0.00212 -0.00212 1.88620 A12 1.88990 0.00005 0.00000 0.00317 0.00317 1.89308 A13 1.93197 -0.00008 0.00000 0.00135 0.00135 1.93332 A14 1.92295 -0.00009 0.00000 0.00250 0.00249 1.92544 A15 1.89812 0.00008 0.00000 -0.00233 -0.00233 1.89579 A16 1.92315 -0.00008 0.00000 0.00270 0.00269 1.92585 A17 1.89760 0.00007 0.00000 -0.00069 -0.00069 1.89691 A18 1.88915 0.00010 0.00000 -0.00377 -0.00377 1.88538 A19 1.90926 0.00005 0.00000 0.00006 0.00006 1.90931 A20 1.92599 -0.00006 0.00000 -0.00074 -0.00074 1.92525 A21 1.89732 -0.00002 0.00000 -0.00027 -0.00027 1.89705 A22 1.92729 0.00000 0.00000 0.00040 0.00040 1.92770 A23 1.89883 -0.00005 0.00000 0.00074 0.00074 1.89957 A24 1.90468 0.00008 0.00000 -0.00019 -0.00019 1.90449 A25 1.85515 -0.00006 0.00000 -0.00537 -0.00538 1.84977 A26 1.85667 -0.00001 0.00000 -0.00391 -0.00392 1.85275 A27 1.81069 0.00013 0.00000 -0.00148 -0.00148 1.80921 A28 1.93319 -0.00008 0.00000 -0.00465 -0.00469 1.92850 A29 1.99405 0.00006 0.00000 0.00552 0.00552 1.99956 A30 1.99822 -0.00004 0.00000 0.00817 0.00817 2.00639 A31 4.10830 -0.00056 0.00000 -0.03560 -0.03560 4.07270 A32 2.21634 0.00039 0.00000 -0.02450 -0.02450 2.19184 D1 3.07539 0.00000 0.00000 0.03534 0.03534 3.11073 D2 0.95166 0.00001 0.00000 0.03527 0.03527 0.98693 D3 -1.13655 -0.00005 0.00000 0.03611 0.03611 -1.10044 D4 -1.12540 0.00002 0.00000 0.03445 0.03445 -1.09095 D5 3.03406 0.00003 0.00000 0.03438 0.03438 3.06844 D6 0.94585 -0.00003 0.00000 0.03522 0.03522 0.98107 D7 0.98355 0.00000 0.00000 0.03335 0.03335 1.01690 D8 -1.14018 0.00001 0.00000 0.03329 0.03329 -1.10689 D9 3.05479 -0.00005 0.00000 0.03413 0.03413 3.08892 D10 1.12638 -0.00002 0.00000 0.01473 0.01472 1.14110 D11 -3.03387 -0.00006 0.00000 0.01410 0.01410 -3.01977 D12 -0.94393 0.00000 0.00000 0.01458 0.01458 -0.92934 D13 -3.07438 0.00002 0.00000 0.01571 0.01571 -3.05867 D14 -0.95144 -0.00002 0.00000 0.01508 0.01509 -0.93636 D15 1.13850 0.00004 0.00000 0.01556 0.01557 1.15407 D16 -0.98220 0.00002 0.00000 0.01649 0.01649 -0.96571 D17 1.14074 -0.00002 0.00000 0.01586 0.01587 1.15661 D18 -3.05250 0.00005 0.00000 0.01634 0.01635 -3.03615 D19 -3.13808 0.00001 0.00000 0.00071 0.00071 -3.13737 D20 1.03209 -0.00001 0.00000 0.00086 0.00086 1.03295 D21 -1.05432 0.00000 0.00000 -0.00019 -0.00019 -1.05451 D22 -1.03311 0.00000 0.00000 0.00056 0.00055 -1.03256 D23 3.13706 -0.00002 0.00000 0.00070 0.00070 3.13777 D24 1.05065 0.00000 0.00000 -0.00034 -0.00034 1.05031 D25 1.05597 0.00001 0.00000 0.00122 0.00122 1.05719 D26 -1.05705 -0.00002 0.00000 0.00137 0.00137 -1.05568 D27 3.13973 0.00000 0.00000 0.00033 0.00033 3.14005 D28 1.07679 0.00004 0.00000 0.01185 0.01184 1.08864 D29 3.13787 -0.00008 0.00000 0.00197 0.00198 3.13985 D30 -1.03153 -0.00006 0.00000 0.00875 0.00875 -1.02278 D31 -3.12860 0.00006 0.00000 0.01219 0.01218 -3.11642 D32 -1.06753 -0.00006 0.00000 0.00231 0.00232 -1.06520 D33 1.04626 -0.00004 0.00000 0.00909 0.00909 1.05535 D34 -1.02466 0.00007 0.00000 0.01302 0.01301 -1.01164 D35 1.03642 -0.00005 0.00000 0.00314 0.00315 1.03957 D36 -3.13298 -0.00003 0.00000 0.00992 0.00992 -3.12307 Item Value Threshold Converged? Maximum Force 0.000583 0.000450 NO RMS Force 0.000112 0.000300 YES Maximum Displacement 0.098499 0.001800 NO RMS Displacement 0.021126 0.001200 NO Predicted change in Energy=-9.643822D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.393687 -2.894626 1.307724 2 1 0 4.485313 -2.908536 1.291388 3 1 0 3.020240 -1.872857 1.280846 4 1 0 3.014646 -3.443333 2.170209 5 6 0 1.362250 -3.622429 0.049546 6 1 0 1.022437 -2.589416 -0.009896 7 1 0 1.030370 -4.192581 -0.820500 8 1 0 1.035886 -4.104824 0.971023 9 6 0 3.456700 -4.993811 -0.055638 10 1 0 3.085704 -5.458415 -0.971473 11 1 0 4.546876 -4.933565 -0.066153 12 1 0 3.116093 -5.552487 0.817490 13 7 0 2.891923 -3.585315 0.037403 14 6 0 3.358383 -2.775165 -1.180049 15 1 0 4.453685 -2.800691 -1.157825 16 1 0 2.979803 -3.305019 -2.062374 17 8 0 2.793026 -1.489783 -0.964324 18 1 0 2.998768 -0.875403 -1.717765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091837 0.000000 3 H 1.088208 1.794208 0.000000 4 H 1.090244 1.794770 1.804825 0.000000 5 C 2.497888 3.435890 2.706665 2.694383 0.000000 6 H 2.729854 3.713044 2.484087 3.074236 1.089093 7 H 3.435010 4.247997 3.708956 3.666479 1.091878 8 H 2.671549 3.665009 3.002554 2.406472 1.090109 9 C 2.503858 2.687173 3.423017 2.748416 2.505689 10 H 3.444213 3.685285 4.234790 3.733064 2.717281 11 H 2.715631 2.438739 3.675997 3.093515 3.445911 12 H 2.716912 3.014933 3.709928 2.507722 2.718607 13 N 1.530534 2.137616 2.120172 2.141047 1.530171 14 C 2.490891 2.719516 2.642821 3.433488 2.492851 15 H 2.685397 2.451791 2.977038 3.682342 3.419060 16 H 3.420129 3.697497 3.637285 4.234986 2.679073 17 O 2.737988 3.156728 2.288921 3.700104 2.761020 18 H 3.658799 3.924086 3.160228 4.659492 3.653455 6 7 8 9 10 6 H 0.000000 7 H 1.796463 0.000000 8 H 1.805227 1.793680 0.000000 9 C 3.421820 2.667220 2.775729 0.000000 10 H 3.662357 2.418579 3.131653 1.091901 0.000000 11 H 4.233187 3.672044 3.753611 1.091890 1.797247 12 H 3.721257 2.980368 2.539008 1.091093 1.791692 13 N 2.118734 2.137790 2.141590 1.520359 2.136325 14 C 2.619238 2.749179 3.433525 2.489249 2.705122 15 H 3.624341 3.710826 4.232507 2.649259 2.994929 16 H 2.925071 2.475945 3.690528 2.665791 2.416277 17 O 2.292403 3.229977 3.697506 3.680270 3.979415 18 H 3.124187 3.960220 4.638065 4.464713 4.644191 11 12 13 14 15 11 H 0.000000 12 H 1.791934 0.000000 13 N 2.137141 2.128039 0.000000 14 C 2.704065 3.429633 1.534966 0.000000 15 H 2.397829 3.641896 2.117383 1.095825 0.000000 16 H 3.015423 3.655585 2.120225 1.096615 1.801357 17 O 3.967660 4.448010 2.324756 1.420694 2.124549 18 H 4.646842 5.321316 3.230427 2.006878 2.477307 16 17 18 16 H 0.000000 17 O 2.129714 0.000000 18 H 2.454007 0.993713 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5161952 2.7110358 2.7070195 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 78 basis functions, 126 primitive gaussians, 78 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.1930204063 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not 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 and R2 ints in memory in canonical form, NReq=10579466. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -287.806244919 A.U. after 11 cycles Convg = 0.4362D-08 -V/T = 2.0095 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000059090 0.000915315 0.000365212 2 1 -0.000259851 0.000227671 0.000562985 3 1 0.000863311 -0.000068651 0.000553682 4 1 -0.000004334 -0.000038639 -0.000179645 5 6 -0.000903278 0.000801888 -0.000492668 6 1 -0.000320955 -0.000963701 -0.000063851 7 1 -0.000437868 0.000403184 0.000214439 8 1 0.000122030 -0.000053192 -0.000013395 9 6 0.000083246 -0.000865429 0.000002522 10 1 0.000407505 -0.000360071 0.000469341 11 1 -0.000374788 -0.000467820 0.000086779 12 1 0.000469888 -0.000466800 -0.000553940 13 7 0.000096327 -0.000216322 0.000635476 14 6 0.000970002 -0.002659798 0.000070349 15 1 0.000220660 0.000591105 -0.000425043 16 1 -0.000160412 0.000963284 -0.000130540 17 8 -0.000410573 0.002158787 -0.001739280 18 1 -0.000420001 0.000099189 0.000637575 ------------------------------------------------------------------- Cartesian Forces: Max 0.002659798 RMS 0.000700764 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002309955 RMS 0.000672438 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 7 8 9 10 11 12 13 14 15 16 17 18 19 21 22 23 24 25 26 27 28 29 30 20 31 33 34 32 35 36 38 37 39 40 43 42 45 46 47 49 48 50 51 DE= 7.82D-05 DEPred=-9.64D-06 R=-8.11D+00 Trust test=-8.11D+00 RLast= 1.27D-01 DXMaxT set to 5.00D-02 ITU= -1 0 -1 1 -1 -1 0 -1 -1 0 -1 0 0 0 1 -1 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 1 -1 -1 -1 1 1 0 0 0 0 0 1 1 ITU= 1 1 1 1 0 0 1 0 -1 1 0 Eigenvalues --- 0.00080 0.00224 0.00262 0.00337 0.00570 Eigenvalues --- 0.01596 0.04505 0.04947 0.05364 0.05830 Eigenvalues --- 0.05882 0.05954 0.05982 0.05992 0.06100 Eigenvalues --- 0.06304 0.07888 0.12813 0.14061 0.15019 Eigenvalues --- 0.15236 0.15416 0.15750 0.15986 0.16000 Eigenvalues --- 0.16008 0.16126 0.16264 0.16896 0.18173 Eigenvalues --- 0.21521 0.27611 0.30271 0.31101 0.33075 Eigenvalues --- 0.34302 0.34625 0.34771 0.34806 0.34812 Eigenvalues --- 0.34820 0.34839 0.34855 0.35547 0.36343 Eigenvalues --- 0.37277 0.46781 0.59135 En-DIIS/RFO-DIIS IScMMF= 0 using points: 51 50 RFO step: Lambda=-7.10573898D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.06270 0.93730 Iteration 1 RMS(Cart)= 0.01522180 RMS(Int)= 0.00030972 Iteration 2 RMS(Cart)= 0.00031969 RMS(Int)= 0.00000685 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000684 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06327 -0.00027 -0.00059 -0.00051 -0.00110 2.06217 R2 2.05642 -0.00047 -0.00063 -0.00106 -0.00169 2.05472 R3 2.06026 -0.00012 -0.00028 0.00039 0.00011 2.06037 R4 2.89229 0.00172 0.00474 -0.00018 0.00456 2.89685 R5 2.05809 -0.00081 -0.00236 -0.00189 -0.00425 2.05384 R6 2.06335 -0.00025 -0.00043 -0.00054 -0.00097 2.06238 R7 2.06001 -0.00002 -0.00009 0.00051 0.00043 2.06043 R8 2.89160 0.00153 0.00395 0.00226 0.00621 2.89781 R9 2.06339 -0.00038 -0.00084 -0.00040 -0.00124 2.06215 R10 2.06337 -0.00040 -0.00093 -0.00045 -0.00138 2.06200 R11 2.06187 -0.00035 -0.00066 -0.00026 -0.00091 2.06095 R12 2.87306 0.00222 0.00595 -0.00188 0.00407 2.87713 R13 2.90066 0.00194 0.00591 0.01385 0.01976 2.92042 R14 2.07081 0.00020 0.00043 -0.00087 -0.00043 2.07038 R15 2.07230 -0.00030 -0.00095 -0.00096 -0.00191 2.07039 R16 2.68472 0.00231 0.00777 -0.00295 0.00482 2.68954 R17 1.87785 -0.00051 -0.00090 0.00261 0.00171 1.87956 A1 1.93339 -0.00083 -0.00226 -0.00430 -0.00656 1.92683 A2 1.93160 -0.00027 -0.00153 0.00081 -0.00072 1.93088 A3 1.88557 0.00073 0.00257 -0.00005 0.00252 1.88809 A4 1.95281 -0.00024 0.00023 0.00259 0.00283 1.95564 A5 1.86577 0.00124 0.00388 0.00362 0.00751 1.87328 A6 1.89178 -0.00052 -0.00263 -0.00264 -0.00527 1.88651 A7 1.93581 -0.00067 -0.00357 -0.00581 -0.00938 1.92643 A8 1.95245 -0.00021 0.00082 0.00343 0.00426 1.95671 A9 1.86343 0.00083 0.00409 0.00581 0.00990 1.87333 A10 1.92997 -0.00017 -0.00014 0.00178 0.00163 1.93160 A11 1.88620 0.00072 0.00198 -0.00139 0.00059 1.88679 A12 1.89308 -0.00042 -0.00298 -0.00384 -0.00682 1.88626 A13 1.93332 -0.00051 -0.00127 0.00087 -0.00040 1.93292 A14 1.92544 -0.00074 -0.00233 0.00005 -0.00228 1.92317 A15 1.89579 0.00066 0.00218 -0.00043 0.00176 1.89755 A16 1.92585 -0.00065 -0.00253 0.00078 -0.00175 1.92410 A17 1.89691 0.00035 0.00065 -0.00083 -0.00018 1.89673 A18 1.88538 0.00096 0.00353 -0.00052 0.00302 1.88840 A19 1.90931 0.00004 -0.00005 0.00323 0.00316 1.91247 A20 1.92525 -0.00021 0.00069 0.00354 0.00422 1.92947 A21 1.89705 0.00028 0.00025 -0.00334 -0.00308 1.89397 A22 1.92770 0.00006 -0.00038 0.00083 0.00043 1.92813 A23 1.89957 -0.00025 -0.00070 -0.00328 -0.00398 1.89560 A24 1.90449 0.00007 0.00017 -0.00115 -0.00098 1.90352 A25 1.84977 0.00090 0.00505 0.00022 0.00525 1.85501 A26 1.85275 0.00060 0.00368 0.00050 0.00416 1.85690 A27 1.80921 0.00185 0.00139 -0.01050 -0.00911 1.80010 A28 1.92850 -0.00046 0.00439 0.00904 0.01339 1.94189 A29 1.99956 -0.00083 -0.00517 0.00008 -0.00509 1.99447 A30 2.00639 -0.00150 -0.00765 -0.00081 -0.00848 1.99791 A31 4.07270 -0.00049 0.03337 -0.09497 -0.06161 4.01109 A32 2.19184 0.00055 0.02297 -0.03546 -0.01250 2.17934 D1 3.11073 -0.00018 -0.03312 0.01318 -0.01993 3.09079 D2 0.98693 -0.00015 -0.03306 0.00778 -0.02529 0.96165 D3 -1.10044 -0.00029 -0.03384 0.00913 -0.02471 -1.12516 D4 -1.09095 -0.00010 -0.03229 0.01006 -0.02222 -1.11317 D5 3.06844 -0.00008 -0.03223 0.00465 -0.02758 3.04087 D6 0.98107 -0.00021 -0.03301 0.00601 -0.02700 0.95406 D7 1.01690 0.00003 -0.03126 0.01374 -0.01752 0.99938 D8 -1.10689 0.00006 -0.03120 0.00833 -0.02287 -1.12976 D9 3.08892 -0.00008 -0.03199 0.00969 -0.02230 3.06662 D10 1.14110 0.00008 -0.01380 0.00056 -0.01325 1.12785 D11 -3.01977 -0.00010 -0.01322 0.00760 -0.00561 -3.02538 D12 -0.92934 -0.00013 -0.01367 0.00464 -0.00903 -0.93837 D13 -3.05867 0.00012 -0.01472 -0.00386 -0.01859 -3.07726 D14 -0.93636 -0.00006 -0.01414 0.00318 -0.01096 -0.94731 D15 1.15407 -0.00009 -0.01459 0.00022 -0.01437 1.13970 D16 -0.96571 0.00009 -0.01545 -0.00471 -0.02016 -0.98587 D17 1.15661 -0.00010 -0.01487 0.00234 -0.01253 1.14408 D18 -3.03615 -0.00013 -0.01532 -0.00063 -0.01594 -3.05210 D19 -3.13737 -0.00006 -0.00066 0.00481 0.00414 -3.13323 D20 1.03295 -0.00002 -0.00080 -0.00211 -0.00291 1.03004 D21 -1.05451 0.00020 0.00017 0.00214 0.00232 -1.05219 D22 -1.03256 -0.00007 -0.00052 0.00511 0.00459 -1.02796 D23 3.13777 -0.00003 -0.00066 -0.00180 -0.00246 3.13531 D24 1.05031 0.00019 0.00032 0.00245 0.00277 1.05308 D25 1.05719 -0.00010 -0.00114 0.00528 0.00414 1.06132 D26 -1.05568 -0.00006 -0.00128 -0.00163 -0.00292 -1.05859 D27 3.14005 0.00016 -0.00031 0.00262 0.00231 -3.14082 D28 1.08864 -0.00010 -0.01110 0.00334 -0.00778 1.08086 D29 3.13985 0.00009 -0.00186 0.01401 0.01216 -3.13118 D30 -1.02278 -0.00045 -0.00820 0.00819 -0.00001 -1.02280 D31 -3.11642 -0.00003 -0.01142 0.00340 -0.00803 -3.12444 D32 -1.06520 0.00016 -0.00218 0.01408 0.01191 -1.05329 D33 1.05535 -0.00037 -0.00852 0.00825 -0.00026 1.05509 D34 -1.01164 -0.00005 -0.01220 0.00173 -0.01048 -1.02212 D35 1.03957 0.00013 -0.00295 0.01241 0.00946 1.04903 D36 -3.12307 -0.00040 -0.00930 0.00658 -0.00271 -3.12578 Item Value Threshold Converged? Maximum Force 0.002310 0.000450 NO RMS Force 0.000672 0.000300 NO Maximum Displacement 0.053164 0.001800 NO RMS Displacement 0.015201 0.001200 NO Predicted change in Energy=-9.087004D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.396203 -2.887562 1.305424 2 1 0 4.486966 -2.920070 1.301068 3 1 0 3.047548 -1.858433 1.265647 4 1 0 2.999413 -3.421042 2.169548 5 6 0 1.358739 -3.626763 0.048827 6 1 0 1.009751 -2.598954 -0.006362 7 1 0 1.027747 -4.187982 -0.826705 8 1 0 1.037732 -4.120468 0.966454 9 6 0 3.457832 -5.000328 -0.050667 10 1 0 3.087594 -5.468520 -0.964195 11 1 0 4.547243 -4.939520 -0.061592 12 1 0 3.119845 -5.559540 0.822533 13 7 0 2.891723 -3.589863 0.039643 14 6 0 3.358163 -2.779029 -1.190522 15 1 0 4.453484 -2.792020 -1.169715 16 1 0 2.971271 -3.303380 -2.071272 17 8 0 2.783907 -1.495786 -0.968849 18 1 0 3.010628 -0.848997 -1.689632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091256 0.000000 3 H 1.087312 1.788924 0.000000 4 H 1.090300 1.793890 1.805851 0.000000 5 C 2.505337 3.442866 2.731248 2.689162 0.000000 6 H 2.738472 3.728741 2.513760 3.060909 1.086844 7 H 3.441896 4.254552 3.726168 3.667860 1.091366 8 H 2.682787 3.667443 3.040671 2.405167 1.090335 9 C 2.511287 2.685848 3.431110 2.762905 2.510533 10 H 3.450761 3.685683 4.243410 3.744368 2.721622 11 H 2.721058 2.436935 3.674744 3.111195 3.449940 12 H 2.729290 3.010784 3.728239 2.530243 2.726856 13 N 1.532948 2.141172 2.127256 2.139298 1.533456 14 C 2.498593 2.738998 2.641353 3.439615 2.500467 15 H 2.693192 2.474326 2.962977 3.696035 3.429153 16 H 3.428636 3.717114 3.637130 4.242545 2.683217 17 O 2.735738 3.175141 2.279034 3.688169 2.758230 18 H 3.643456 3.925965 3.123139 4.637759 3.669736 6 7 8 9 10 6 H 0.000000 7 H 1.788379 0.000000 8 H 1.806145 1.794458 0.000000 9 C 3.429528 2.677211 2.768678 0.000000 10 H 3.670053 2.429331 3.121953 1.091244 0.000000 11 H 4.242069 3.679274 3.747585 1.091161 1.795859 12 H 3.728892 2.996336 2.535121 1.090610 1.789336 13 N 2.127401 2.140727 2.139580 1.522513 2.139020 14 C 2.636228 2.747426 3.440408 2.498674 2.712525 15 H 3.640050 3.715110 4.242094 2.668374 3.011901 16 H 2.933876 2.471589 3.692423 2.683136 2.434539 17 O 2.300215 3.217487 3.699119 3.684976 3.984327 18 H 3.146308 3.978100 4.652917 4.485504 4.676770 11 12 13 14 15 11 H 0.000000 12 H 1.789851 0.000000 13 N 2.138356 2.131803 0.000000 14 C 2.712215 3.440992 1.545420 0.000000 15 H 2.418364 3.661532 2.130305 1.095596 0.000000 16 H 3.033060 3.672389 2.131751 1.095605 1.808660 17 O 3.973886 4.453763 2.326766 1.423244 2.123219 18 H 4.663054 5.339674 3.242974 2.023590 2.475376 16 17 18 16 H 0.000000 17 O 2.125520 0.000000 18 H 2.484189 0.994619 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4975397 2.7005793 2.6995128 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 78 basis functions, 126 primitive gaussians, 78 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 283.6791699073 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not 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 and R2 ints in memory in canonical form, NReq=10579466. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -287.806223652 A.U. after 10 cycles Convg = 0.5240D-08 -V/T = 2.0096 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000080634 -0.000979578 0.000223286 2 1 0.000236543 -0.000428203 0.000183902 3 1 -0.000522672 -0.000087070 -0.000171627 4 1 0.000142260 0.000303694 0.000096564 5 6 0.000777764 -0.001012210 -0.000022143 6 1 0.000401493 0.000814794 0.000598655 7 1 -0.000084238 -0.000509005 0.000107084 8 1 -0.000410925 0.000236797 -0.000229951 9 6 -0.000262499 0.000250269 0.000376224 10 1 0.000110888 -0.000165087 -0.000017892 11 1 0.000091331 -0.000245603 0.000024471 12 1 0.000140524 -0.000266197 -0.000041659 13 7 0.000959727 0.002698798 -0.003372849 14 6 -0.001431413 0.000442556 0.002996616 15 1 -0.000023722 -0.000707588 -0.000498270 16 1 0.000541481 -0.000325776 0.000035499 17 8 -0.000970148 0.002214474 -0.000791334 18 1 0.000384240 -0.002235064 0.000503423 ------------------------------------------------------------------- Cartesian Forces: Max 0.003372849 RMS 0.000956341 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002619787 RMS 0.000552803 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 7 8 9 10 11 12 13 14 15 16 17 18 19 21 22 23 24 25 26 27 28 29 30 20 31 33 34 32 35 36 38 37 39 40 43 42 45 46 47 49 48 50 51 52 DE= 2.13D-05 DEPred=-9.09D-05 R=-2.34D-01 Trust test=-2.34D-01 RLast= 1.13D-01 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 1 -1 -1 0 -1 -1 0 -1 0 0 0 1 -1 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 1 -1 -1 -1 1 1 0 0 0 0 0 1 ITU= 1 1 1 1 1 0 0 1 0 -1 1 0 Eigenvalues --- -0.00471 0.00000 0.00006 0.00220 0.00280 Eigenvalues --- 0.01282 0.02856 0.04817 0.05236 0.05504 Eigenvalues --- 0.05847 0.05933 0.05946 0.05986 0.06064 Eigenvalues --- 0.06365 0.06949 0.10212 0.12619 0.13634 Eigenvalues --- 0.14715 0.15547 0.15687 0.15944 0.15990 Eigenvalues --- 0.16001 0.16117 0.16771 0.16812 0.17474 Eigenvalues --- 0.18253 0.24185 0.27754 0.31140 0.32210 Eigenvalues --- 0.33994 0.34455 0.34680 0.34783 0.34800 Eigenvalues --- 0.34815 0.34821 0.34828 0.34995 0.36039 Eigenvalues --- 0.37206 0.47821 0.55091 Eigenvalue 2 is 1.13D-09 Eigenvector: A32 A31 D13 D16 A27 1 0.73077 0.66093 0.04849 0.04643 0.04041 D27 D21 D24 D36 D10 1 -0.03738 -0.03617 -0.03543 0.03263 0.03241 Eigenvalue 3 is 5.84D-05 Eigenvector: D13 D16 D14 D10 D1 1 -0.28368 -0.26173 -0.24605 -0.23998 0.23548 D17 D7 D4 D11 D2 1 -0.22409 0.21358 0.20454 -0.20234 0.19735 Use linear search instead of GDIIS. RFO step: Lambda=-4.72423901D-03 EMin=-4.71059253D-03 Mixed 1 eigenvectors in step. Raw Step.Grad= 3.15D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 1.25D-01 in eigenvector direction(s). Step.Grad= 8.14D-05. Quartic linear search produced a step of -0.55703. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.02611408 RMS(Int)= 0.00040230 Iteration 2 RMS(Cart)= 0.00052239 RMS(Int)= 0.00002090 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00002089 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06217 0.00025 0.00061 -0.00118 -0.00057 2.06161 R2 2.05472 0.00032 0.00094 -0.00320 -0.00226 2.05246 R3 2.06037 -0.00012 -0.00006 -0.00072 -0.00078 2.05959 R4 2.89685 -0.00023 -0.00254 0.00960 0.00706 2.90391 R5 2.05384 0.00061 0.00237 -0.00022 0.00215 2.05599 R6 2.06238 0.00020 0.00054 -0.00121 -0.00067 2.06171 R7 2.06043 -0.00018 -0.00024 -0.00062 -0.00086 2.05957 R8 2.89781 -0.00067 -0.00346 0.00984 0.00638 2.90419 R9 2.06215 0.00005 0.00069 0.00015 0.00084 2.06299 R10 2.06200 0.00008 0.00077 -0.00008 0.00069 2.06268 R11 2.06095 0.00006 0.00051 -0.00071 -0.00020 2.06075 R12 2.87713 0.00041 -0.00227 0.01623 0.01396 2.89110 R13 2.92042 -0.00262 -0.01100 -0.03580 -0.04680 2.87362 R14 2.07038 -0.00003 0.00024 0.00811 0.00835 2.07873 R15 2.07039 -0.00006 0.00106 0.00716 0.00822 2.07862 R16 2.68954 -0.00006 -0.00268 -0.01410 -0.01678 2.67276 R17 1.87956 -0.00173 -0.00095 -0.02444 -0.02540 1.85416 A1 1.92683 0.00045 0.00365 -0.00082 0.00279 1.92962 A2 1.93088 -0.00025 0.00040 0.00796 0.00833 1.93921 A3 1.88809 -0.00001 -0.00140 -0.00698 -0.00841 1.87968 A4 1.95564 -0.00011 -0.00157 0.01002 0.00842 1.96406 A5 1.87328 -0.00057 -0.00418 -0.00223 -0.00644 1.86684 A6 1.88651 0.00049 0.00293 -0.00913 -0.00622 1.88030 A7 1.92643 0.00062 0.00522 -0.00439 0.00081 1.92724 A8 1.95671 -0.00014 -0.00237 0.00886 0.00648 1.96319 A9 1.87333 -0.00107 -0.00552 0.00273 -0.00280 1.87053 A10 1.93160 -0.00037 -0.00091 0.00855 0.00763 1.93922 A11 1.88679 0.00018 -0.00033 -0.00762 -0.00797 1.87882 A12 1.88626 0.00076 0.00380 -0.00911 -0.00532 1.88094 A13 1.93292 -0.00023 0.00022 0.00152 0.00173 1.93466 A14 1.92317 -0.00023 0.00127 0.00371 0.00497 1.92813 A15 1.89755 0.00017 -0.00098 -0.00352 -0.00451 1.89304 A16 1.92410 -0.00030 0.00097 0.00381 0.00477 1.92888 A17 1.89673 0.00026 0.00010 -0.00306 -0.00297 1.89376 A18 1.88840 0.00036 -0.00168 -0.00276 -0.00445 1.88395 A19 1.91247 -0.00024 -0.00176 -0.00812 -0.00989 1.90259 A20 1.92947 -0.00029 -0.00235 0.00292 0.00056 1.93004 A21 1.89397 0.00052 0.00171 -0.00109 0.00053 1.89450 A22 1.92813 0.00020 -0.00024 0.00505 0.00484 1.93297 A23 1.89560 -0.00013 0.00221 -0.01043 -0.00827 1.88733 A24 1.90352 -0.00005 0.00054 0.01141 0.01196 1.91548 A25 1.85501 -0.00018 -0.00292 -0.00074 -0.00367 1.85134 A26 1.85690 -0.00043 -0.00231 -0.01376 -0.01611 1.84080 A27 1.80010 0.00181 0.00507 -0.00273 0.00232 1.80242 A28 1.94189 -0.00049 -0.00746 0.01502 0.00754 1.94943 A29 1.99447 -0.00006 0.00283 0.00960 0.01243 2.00690 A30 1.99791 -0.00047 0.00472 -0.01052 -0.00584 1.99206 A31 4.01109 0.00143 0.03432 -0.02355 0.01077 4.02186 A32 2.17934 -0.00156 0.00696 0.02443 0.03139 2.21073 D1 3.09079 -0.00014 0.01110 -0.00585 0.00526 3.09605 D2 0.96165 -0.00004 0.01409 -0.00869 0.00539 0.96703 D3 -1.12516 -0.00013 0.01377 -0.02373 -0.00997 -1.13513 D4 -1.11317 0.00007 0.01238 -0.01181 0.00059 -1.11259 D5 3.04087 0.00017 0.01536 -0.01465 0.00071 3.04158 D6 0.95406 0.00008 0.01504 -0.02969 -0.01464 0.93942 D7 0.99938 -0.00012 0.00976 -0.00625 0.00351 1.00290 D8 -1.12976 -0.00001 0.01274 -0.00909 0.00364 -1.12612 D9 3.06662 -0.00011 0.01242 -0.02413 -0.01171 3.05490 D10 1.12785 0.00006 0.00738 0.01342 0.02082 1.14868 D11 -3.02538 -0.00033 0.00313 0.01499 0.01812 -3.00726 D12 -0.93837 -0.00035 0.00503 0.02552 0.03051 -0.90786 D13 -3.07726 0.00031 0.01036 0.00563 0.01602 -3.06125 D14 -0.94731 -0.00008 0.00610 0.00720 0.01331 -0.93401 D15 1.13970 -0.00010 0.00800 0.01772 0.02570 1.16540 D16 -0.98587 0.00040 0.01123 0.00640 0.01767 -0.96820 D17 1.14408 0.00001 0.00698 0.00798 0.01496 1.15904 D18 -3.05210 -0.00001 0.00888 0.01850 0.02735 -3.02474 D19 -3.13323 -0.00024 -0.00231 0.00257 0.00026 -3.13297 D20 1.03004 0.00013 0.00162 0.00747 0.00911 1.03915 D21 -1.05219 0.00019 -0.00129 0.01011 0.00880 -1.04339 D22 -1.02796 -0.00026 -0.00256 0.00051 -0.00206 -1.03002 D23 3.13531 0.00011 0.00137 0.00540 0.00680 -3.14108 D24 1.05308 0.00017 -0.00154 0.00805 0.00649 1.05957 D25 1.06132 -0.00026 -0.00230 0.00173 -0.00058 1.06075 D26 -1.05859 0.00011 0.00163 0.00663 0.00827 -1.05032 D27 -3.14082 0.00017 -0.00129 0.00927 0.00797 -3.13285 D28 1.08086 0.00045 0.00433 -0.01349 -0.00915 1.07171 D29 -3.13118 -0.00041 -0.00677 -0.00333 -0.01010 -3.14128 D30 -1.02280 -0.00027 0.00001 -0.02273 -0.02270 -1.04550 D31 -3.12444 0.00038 0.00447 -0.02980 -0.02532 3.13342 D32 -1.05329 -0.00048 -0.00663 -0.01964 -0.02628 -1.07957 D33 1.05509 -0.00034 0.00014 -0.03904 -0.03887 1.01622 D34 -1.02212 0.00052 0.00584 -0.02314 -0.01733 -1.03945 D35 1.04903 -0.00035 -0.00527 -0.01298 -0.01829 1.03074 D36 -3.12578 -0.00021 0.00151 -0.03238 -0.03088 3.12653 Item Value Threshold Converged? Maximum Force 0.002620 0.000450 NO RMS Force 0.000553 0.000300 NO Maximum Displacement 0.146470 0.001800 NO RMS Displacement 0.026065 0.001200 NO Predicted change in Energy=-1.288579D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.402687 -2.890030 1.307775 2 1 0 4.492872 -2.930721 1.302986 3 1 0 3.059215 -1.860703 1.261278 4 1 0 2.993549 -3.428640 2.162389 5 6 0 1.366879 -3.605051 0.040494 6 1 0 1.033234 -2.572210 -0.034501 7 1 0 1.038205 -4.175421 -0.829537 8 1 0 1.044543 -4.080965 0.966477 9 6 0 3.461717 -5.008879 -0.056782 10 1 0 3.093845 -5.467564 -0.976600 11 1 0 4.551835 -4.953553 -0.059310 12 1 0 3.109192 -5.563476 0.813476 13 7 0 2.903587 -3.587221 0.032543 14 6 0 3.361352 -2.778910 -1.171398 15 1 0 4.460900 -2.780952 -1.139394 16 1 0 2.979149 -3.319158 -2.050009 17 8 0 2.759909 -1.515996 -0.962258 18 1 0 2.933120 -0.878804 -1.687997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090955 0.000000 3 H 1.086117 1.789428 0.000000 4 H 1.089889 1.798462 1.809624 0.000000 5 C 2.502353 3.438087 2.719754 2.679480 0.000000 6 H 2.741719 3.726459 2.507964 3.066372 1.087982 7 H 3.436730 4.246370 3.716707 3.651394 1.091010 8 H 2.663767 3.650654 3.012536 2.377890 1.089880 9 C 2.520917 2.689051 3.436612 2.764247 2.523597 10 H 3.457952 3.686375 4.244849 3.744399 2.736028 11 H 2.729027 2.439503 3.679346 3.112806 3.460110 12 H 2.734553 3.014231 3.730087 2.527937 2.732871 13 N 1.536683 2.137954 2.124823 2.137636 1.536832 14 C 2.482006 2.725062 2.617690 3.416367 2.475705 15 H 2.668398 2.447177 2.928277 3.670748 3.412366 16 H 3.411488 3.699300 3.619133 4.213845 2.655439 17 O 2.730235 3.183698 2.269916 3.670996 2.703738 18 H 3.638705 3.948313 3.110989 4.618527 3.587927 6 7 8 9 10 6 H 0.000000 7 H 1.789523 0.000000 8 H 1.810643 1.798507 0.000000 9 C 3.440259 2.676791 2.784028 0.000000 10 H 3.676513 2.432472 3.146084 1.091689 0.000000 11 H 4.248761 3.680263 3.756960 1.091525 1.797599 12 H 3.738494 2.985829 2.546375 1.090504 1.792708 13 N 2.129076 2.137478 2.138238 1.529902 2.142489 14 C 2.599114 2.732055 3.410786 2.495036 2.708943 15 H 3.607389 3.708827 4.218557 2.670969 3.018812 16 H 2.899447 2.447449 3.663638 2.657251 2.404374 17 O 2.226596 3.170871 3.638896 3.675956 3.965679 18 H 3.035003 3.898120 4.568018 4.471890 4.646358 11 12 13 14 15 11 H 0.000000 12 H 1.793037 0.000000 13 N 2.142901 2.134880 0.000000 14 C 2.717179 3.428865 1.520654 0.000000 15 H 2.427971 3.658313 2.109201 1.100016 0.000000 16 H 3.017859 3.640525 2.101093 1.099957 1.820569 17 O 3.980340 4.433657 2.302226 1.414363 2.127171 18 H 4.677226 5.313616 3.208840 2.015108 2.500649 16 17 18 16 H 0.000000 17 O 2.117229 0.000000 18 H 2.467488 0.981180 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5203556 2.7281910 2.7250060 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 78 basis functions, 126 primitive gaussians, 78 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.6801642328 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not 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 and R2 ints in memory in canonical form, NReq=10579466. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -287.805584119 A.U. after 11 cycles Convg = 0.4875D-08 -V/T = 2.0094 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000270773 -0.003521875 -0.001741574 2 1 0.000441979 -0.000246465 0.001242547 3 1 -0.000798080 0.000661525 0.000641897 4 1 0.000728154 0.001028889 0.000761513 5 6 0.001596674 -0.002626584 0.000468831 6 1 0.000606355 -0.000633380 0.001216022 7 1 -0.001009827 -0.000848383 0.000285608 8 1 -0.001272393 -0.000023558 -0.000616340 9 6 -0.001796022 0.003973697 0.000129133 10 1 0.000221326 -0.000285807 0.000447605 11 1 -0.000193443 -0.000331237 0.000096162 12 1 0.000357104 -0.000391063 -0.000273997 13 7 -0.003224098 -0.001901565 0.006753369 14 6 0.003111383 -0.004173626 -0.006687045 15 1 -0.002564978 0.000712038 -0.002452793 16 1 0.003699330 0.002012223 0.000020373 17 8 -0.003106166 0.001800498 0.007606219 18 1 0.002931928 0.004794674 -0.007897531 ------------------------------------------------------------------- Cartesian Forces: Max 0.007897531 RMS 0.002665103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.011381360 RMS 0.002238660 Search for a local minimum. Step number 53 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 7 8 9 10 11 12 13 14 15 16 17 18 19 21 22 23 24 25 26 27 28 29 30 20 31 33 34 32 35 36 38 37 39 40 43 42 45 46 47 49 48 51 52 53 50 ITU= 0 -1 -1 0 -1 1 -1 -1 0 -1 -1 0 -1 0 0 0 1 -1 0 -1 ITU= -1 0 0 0 0 0 0 0 0 1 -1 -1 -1 1 1 0 0 0 0 0 ITU= 1 1 1 1 1 1 0 0 1 0 -1 1 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.96315. Iteration 1 RMS(Cart)= 0.02248669 RMS(Int)= 0.00059013 Iteration 2 RMS(Cart)= 0.00060890 RMS(Int)= 0.00000154 Iteration 3 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000135 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06161 0.00044 0.00100 0.00000 0.00100 2.06261 R2 2.05246 0.00121 0.00315 0.00000 0.00315 2.05562 R3 2.05959 -0.00018 0.00036 0.00000 0.00036 2.05995 R4 2.90391 0.00014 -0.00632 0.00000 -0.00632 2.89759 R5 2.05599 -0.00087 -0.00040 0.00000 -0.00040 2.05558 R6 2.06171 0.00052 0.00114 0.00000 0.00114 2.06285 R7 2.05957 -0.00014 0.00033 0.00000 0.00033 2.05990 R8 2.90419 0.00013 -0.00807 0.00000 -0.00807 2.89613 R9 2.06299 -0.00033 -0.00048 0.00000 -0.00048 2.06252 R10 2.06268 -0.00021 -0.00029 0.00000 -0.00029 2.06240 R11 2.06075 -0.00013 0.00040 0.00000 0.00040 2.06115 R12 2.89110 -0.00329 -0.01125 0.00000 -0.01125 2.87985 R13 2.87362 0.01138 0.03212 0.00000 0.03212 2.90574 R14 2.07873 -0.00264 -0.00718 0.00000 -0.00718 2.07155 R15 2.07862 -0.00229 -0.00706 0.00000 -0.00706 2.07155 R16 2.67276 0.00554 0.01950 0.00000 0.01950 2.69226 R17 1.85416 0.00947 0.02189 0.00000 0.02189 1.87605 A1 1.92962 -0.00018 0.00131 0.00000 0.00131 1.93093 A2 1.93921 -0.00147 -0.00890 0.00000 -0.00890 1.93031 A3 1.87968 0.00125 0.00831 0.00000 0.00832 1.88800 A4 1.96406 -0.00121 -0.01059 0.00000 -0.01059 1.95346 A5 1.86684 0.00010 0.00296 0.00000 0.00296 1.86980 A6 1.88030 0.00176 0.00836 0.00000 0.00836 1.88865 A7 1.92724 0.00029 0.00458 0.00000 0.00458 1.93182 A8 1.96319 -0.00078 -0.00950 0.00000 -0.00950 1.95369 A9 1.87053 -0.00096 -0.00264 0.00000 -0.00264 1.86789 A10 1.93922 -0.00148 -0.00906 0.00000 -0.00906 1.93016 A11 1.87882 0.00131 0.00915 0.00000 0.00915 1.88796 A12 1.88094 0.00178 0.00863 0.00000 0.00864 1.88957 A13 1.93466 -0.00032 -0.00259 0.00000 -0.00259 1.93207 A14 1.92813 -0.00056 -0.00499 0.00000 -0.00499 1.92315 A15 1.89304 0.00051 0.00489 0.00000 0.00489 1.89793 A16 1.92888 -0.00050 -0.00551 0.00000 -0.00551 1.92337 A17 1.89376 0.00025 0.00370 0.00000 0.00370 1.89746 A18 1.88395 0.00069 0.00501 0.00000 0.00501 1.88896 A19 1.90259 -0.00017 0.00643 0.00000 0.00643 1.90901 A20 1.93004 0.00013 -0.00390 0.00000 -0.00390 1.92614 A21 1.89450 0.00039 0.00271 0.00000 0.00271 1.89722 A22 1.93297 -0.00108 -0.00547 0.00000 -0.00547 1.92750 A23 1.88733 0.00199 0.01108 0.00000 0.01108 1.89841 A24 1.91548 -0.00119 -0.01040 0.00000 -0.01040 1.90508 A25 1.85134 0.00183 0.00366 0.00000 0.00367 1.85501 A26 1.84080 0.00366 0.01529 0.00000 0.01529 1.85609 A27 1.80242 0.00644 0.00797 0.00000 0.00797 1.81039 A28 1.94943 -0.00363 -0.01564 0.00000 -0.01564 1.93379 A29 2.00690 -0.00401 -0.01238 0.00000 -0.01238 1.99452 A30 1.99206 -0.00210 0.00593 0.00000 0.00594 1.99800 A31 4.02186 0.00155 0.08325 0.00000 0.08325 4.10512 A32 2.21073 -0.00209 0.00540 0.00000 0.00540 2.21613 D1 3.09605 -0.00146 -0.01990 0.00000 -0.01990 3.07615 D2 0.96703 -0.00008 -0.01480 0.00000 -0.01480 0.95223 D3 -1.13513 0.00105 -0.00138 0.00000 -0.00138 -1.13650 D4 -1.11259 -0.00096 -0.01234 0.00000 -0.01234 -1.12493 D5 3.04158 0.00041 -0.00724 0.00000 -0.00724 3.03434 D6 0.93942 0.00155 0.00619 0.00000 0.00619 0.94561 D7 1.00290 -0.00138 -0.01864 0.00000 -0.01863 0.98426 D8 -1.12612 0.00000 -0.01354 0.00000 -0.01354 -1.13966 D9 3.05490 0.00113 -0.00011 0.00000 -0.00011 3.05480 D10 1.14868 0.00025 -0.02148 0.00000 -0.02148 1.12720 D11 -3.00726 -0.00040 -0.02562 0.00000 -0.02562 -3.03289 D12 -0.90786 -0.00125 -0.03473 0.00000 -0.03473 -0.94260 D13 -3.06125 0.00077 -0.01265 0.00000 -0.01265 -3.07390 D14 -0.93401 0.00013 -0.01679 0.00000 -0.01679 -0.95080 D15 1.16540 -0.00072 -0.02590 0.00000 -0.02590 1.13949 D16 -0.96820 0.00072 -0.01348 0.00000 -0.01348 -0.98168 D17 1.15904 0.00008 -0.01762 0.00000 -0.01762 1.14142 D18 -3.02474 -0.00077 -0.02673 0.00000 -0.02673 -3.05148 D19 -3.13297 -0.00025 -0.00492 0.00000 -0.00492 -3.13789 D20 1.03915 0.00060 -0.00680 0.00000 -0.00680 1.03235 D21 -1.04339 -0.00044 -0.01053 0.00000 -0.01053 -1.05392 D22 -1.03002 -0.00019 -0.00298 0.00000 -0.00298 -1.03300 D23 -3.14108 0.00065 -0.00486 0.00000 -0.00486 3.13725 D24 1.05957 -0.00038 -0.00859 0.00000 -0.00859 1.05098 D25 1.06075 -0.00026 -0.00460 0.00000 -0.00460 1.05614 D26 -1.05032 0.00059 -0.00648 0.00000 -0.00648 -1.05680 D27 -3.13285 -0.00045 -0.01021 0.00000 -0.01021 3.14012 D28 1.07171 0.00012 0.00490 0.00000 0.00490 1.07661 D29 -3.14128 -0.00141 -0.00389 0.00000 -0.00389 3.13802 D30 -1.04550 0.00076 0.01345 0.00000 0.01345 -1.03205 D31 3.13342 0.00125 0.02039 0.00000 0.02038 -3.12938 D32 -1.07957 -0.00029 0.01160 0.00000 0.01160 -1.06797 D33 1.01622 0.00188 0.02894 0.00000 0.02893 1.04515 D34 -1.03945 0.00044 0.01425 0.00000 0.01425 -1.02520 D35 1.03074 -0.00109 0.00547 0.00000 0.00547 1.03621 D36 3.12653 0.00108 0.02280 0.00000 0.02280 -3.13386 Item Value Threshold Converged? Maximum Force 0.011381 0.000450 NO RMS Force 0.002239 0.000300 NO Maximum Displacement 0.113829 0.001800 NO RMS Displacement 0.022329 0.001200 NO Predicted change in Energy=-1.079717D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.398214 -2.895861 1.313948 2 1 0 4.488680 -2.942744 1.318972 3 1 0 3.059102 -1.863024 1.274828 4 1 0 2.987559 -3.426848 2.172834 5 6 0 1.363579 -3.617749 0.049641 6 1 0 1.022582 -2.585744 0.005733 7 1 0 1.029189 -4.172064 -0.829301 8 1 0 1.038570 -4.115518 0.963321 9 6 0 3.457791 -4.998108 -0.055908 10 1 0 3.087463 -5.461659 -0.971993 11 1 0 4.547662 -4.941671 -0.065442 12 1 0 3.117361 -5.560218 0.814607 13 7 0 2.895756 -3.584807 0.039577 14 6 0 3.365193 -2.771862 -1.178256 15 1 0 4.461032 -2.785238 -1.152876 16 1 0 2.989910 -3.298038 -2.063694 17 8 0 2.790056 -1.485477 -0.968123 18 1 0 2.946091 -0.891627 -1.748233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091485 0.000000 3 H 1.087786 1.792049 0.000000 4 H 1.090078 1.793545 1.804738 0.000000 5 C 2.501865 3.439925 2.730373 2.679870 0.000000 6 H 2.729693 3.723692 2.506061 3.043833 1.087768 7 H 3.440129 4.253749 3.725530 3.661062 1.091614 8 H 2.679258 3.661304 3.041926 2.394942 1.090053 9 C 2.509880 2.679094 3.429076 2.767177 2.510429 10 H 3.450423 3.681965 4.242545 3.747049 2.723145 11 H 2.722000 2.432239 3.672901 3.120656 3.450275 12 H 2.725256 2.997678 3.726183 2.532370 2.726556 13 N 1.533340 2.141613 2.125339 2.141067 1.532564 14 C 2.495505 2.743642 2.633876 3.435320 2.495939 15 H 2.688315 2.477015 2.951209 3.693662 3.425396 16 H 3.425919 3.716850 3.634526 4.238486 2.685768 17 O 2.750797 3.199962 2.290362 3.697775 2.759939 18 H 3.687590 3.999301 3.177308 4.669458 3.628834 6 7 8 9 10 6 H 0.000000 7 H 1.792689 0.000000 8 H 1.804837 1.793538 0.000000 9 C 3.428344 2.679289 2.769553 0.000000 10 H 3.672951 2.433086 3.123379 1.091437 0.000000 11 H 4.240477 3.681769 3.748947 1.091373 1.795663 12 H 3.726912 2.998311 2.535872 1.090714 1.789567 13 N 2.123217 2.141002 2.141050 1.523949 2.140701 14 C 2.631406 2.745769 3.435831 2.494876 2.711952 15 H 3.633884 3.715580 4.238064 2.665825 3.013742 16 H 2.942833 2.476302 3.693077 2.672144 2.425404 17 O 2.298467 3.215225 3.703417 3.690065 3.987291 18 H 3.105852 3.908992 4.624352 4.470904 4.637643 11 12 13 14 15 11 H 0.000000 12 H 1.789651 0.000000 13 N 2.140304 2.133549 0.000000 14 C 2.710102 3.436256 1.537650 0.000000 15 H 2.416654 3.657452 2.123993 1.096215 0.000000 16 H 3.020121 3.663102 2.124817 1.096219 1.804648 17 O 3.981116 4.459683 2.331055 1.424684 2.125011 18 H 4.669012 5.328530 3.232958 2.008932 2.497051 16 17 18 16 H 0.000000 17 O 2.127344 0.000000 18 H 2.427395 0.992762 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5024081 2.6990994 2.6955444 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 78 basis functions, 126 primitive gaussians, 78 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 283.7203318750 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not 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 and R2 ints in memory in canonical form, NReq=10579466. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -287.806324186 A.U. after 11 cycles Convg = 0.4823D-08 -V/T = 2.0096 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000072227 -0.000186276 -0.000208194 2 1 0.000002296 -0.000010711 0.000108452 3 1 -0.000031909 0.000059676 0.000045153 4 1 0.000033397 0.000063157 0.000040185 5 6 0.000149250 -0.000109801 -0.000150115 6 1 0.000029999 -0.000018551 0.000093506 7 1 -0.000095364 -0.000037121 0.000085402 8 1 -0.000092056 0.000017628 -0.000032949 9 6 -0.000183162 0.000292965 0.000103921 10 1 0.000061150 -0.000050778 0.000082098 11 1 -0.000040081 -0.000085102 -0.000002755 12 1 0.000072344 -0.000056506 -0.000077155 13 7 0.000139479 0.000177493 -0.000246702 14 6 -0.000183560 -0.000319441 0.000465723 15 1 -0.000287319 -0.000107619 -0.000155923 16 1 0.000296892 0.000111619 0.000135705 17 8 0.000152877 -0.000240649 -0.000237669 18 1 -0.000096461 0.000500017 -0.000048681 ------------------------------------------------------------------- Cartesian Forces: Max 0.000500017 RMS 0.000165038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000471110 RMS 0.000113795 Search for a local minimum. Step number 54 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 7 8 9 10 11 12 13 14 15 16 17 18 19 21 22 23 24 25 26 27 28 29 30 20 31 33 34 32 35 36 38 37 39 40 43 42 45 46 47 49 48 51 52 53 50 54 ITU= 0 0 -1 -1 0 -1 1 -1 -1 0 -1 -1 0 -1 0 0 0 1 -1 0 ITU= -1 -1 0 0 0 0 0 0 0 0 1 -1 -1 -1 1 1 0 0 0 0 ITU= 0 1 1 1 1 1 1 0 0 1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00032 0.00226 0.00305 0.00651 Eigenvalues --- 0.01366 0.02674 0.04900 0.05620 0.05745 Eigenvalues --- 0.05805 0.05882 0.05941 0.05984 0.06189 Eigenvalues --- 0.06311 0.07065 0.09530 0.10886 0.13223 Eigenvalues --- 0.14798 0.15228 0.15648 0.15915 0.15995 Eigenvalues --- 0.16002 0.16112 0.16164 0.16594 0.17116 Eigenvalues --- 0.21947 0.27644 0.30184 0.31112 0.32231 Eigenvalues --- 0.33282 0.33961 0.34716 0.34763 0.34801 Eigenvalues --- 0.34812 0.34822 0.34839 0.35252 0.35345 Eigenvalues --- 0.37207 0.42228 0.54931 RFO step: Lambda=-4.49727784D-05 EMin= 1.29313304D-06 Quartic linear search produced a step of -0.00108. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.163 Iteration 1 RMS(Cart)= 0.00678149 RMS(Int)= 0.00023359 Iteration 2 RMS(Cart)= 0.00023295 RMS(Int)= 0.00000124 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000122 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06261 0.00000 0.00000 0.00018 0.00018 2.06279 R2 2.05562 0.00002 0.00000 -0.00036 -0.00036 2.05526 R3 2.05995 -0.00001 0.00000 0.00009 0.00009 2.06004 R4 2.89759 -0.00005 0.00000 -0.00140 -0.00140 2.89619 R5 2.05558 -0.00003 0.00000 -0.00011 -0.00011 2.05548 R6 2.06285 -0.00002 0.00000 0.00001 0.00001 2.06287 R7 2.05990 -0.00001 0.00000 0.00008 0.00008 2.05998 R8 2.89613 0.00001 0.00000 -0.00023 -0.00023 2.89590 R9 2.06252 -0.00007 0.00000 -0.00022 -0.00022 2.06230 R10 2.06240 -0.00004 0.00000 -0.00017 -0.00017 2.06222 R11 2.06115 -0.00006 0.00000 -0.00032 -0.00032 2.06083 R12 2.87985 -0.00013 0.00000 -0.00161 -0.00161 2.87824 R13 2.90574 -0.00017 0.00000 0.00039 0.00039 2.90612 R14 2.07155 -0.00029 0.00000 -0.00203 -0.00203 2.06952 R15 2.07155 -0.00027 0.00000 -0.00192 -0.00192 2.06964 R16 2.69226 0.00022 0.00000 -0.00242 -0.00242 2.68984 R17 1.87605 0.00032 0.00000 0.00044 0.00044 1.87649 A1 1.93093 -0.00002 0.00000 -0.00129 -0.00129 1.92964 A2 1.93031 -0.00010 0.00000 0.00021 0.00020 1.93051 A3 1.88800 0.00013 0.00000 0.00047 0.00047 1.88847 A4 1.95346 -0.00007 0.00000 0.00051 0.00051 1.95397 A5 1.86980 0.00000 0.00000 0.00053 0.00053 1.87033 A6 1.88865 0.00008 0.00000 -0.00039 -0.00039 1.88826 A7 1.93182 0.00000 0.00000 -0.00076 -0.00076 1.93106 A8 1.95369 -0.00007 0.00000 0.00016 0.00016 1.95385 A9 1.86789 -0.00007 0.00000 -0.00054 -0.00054 1.86735 A10 1.93016 -0.00013 0.00000 0.00011 0.00011 1.93027 A11 1.88796 0.00016 0.00000 0.00076 0.00076 1.88873 A12 1.88957 0.00011 0.00000 0.00030 0.00030 1.88987 A13 1.93207 -0.00009 0.00000 -0.00148 -0.00148 1.93059 A14 1.92315 -0.00010 0.00000 -0.00113 -0.00114 1.92201 A15 1.89793 0.00010 0.00000 0.00112 0.00112 1.89906 A16 1.92337 -0.00010 0.00000 -0.00066 -0.00066 1.92271 A17 1.89746 0.00008 0.00000 0.00099 0.00099 1.89845 A18 1.88896 0.00013 0.00000 0.00128 0.00128 1.89024 A19 1.90901 0.00004 0.00000 -0.00056 -0.00057 1.90845 A20 1.92614 -0.00005 0.00000 -0.00180 -0.00181 1.92433 A21 1.89722 0.00000 0.00000 0.00176 0.00176 1.89897 A22 1.92750 -0.00004 0.00000 -0.00120 -0.00120 1.92630 A23 1.89841 0.00001 0.00000 -0.00103 -0.00103 1.89738 A24 1.90508 0.00004 0.00000 0.00291 0.00291 1.90798 A25 1.85501 0.00001 0.00000 0.00245 0.00245 1.85746 A26 1.85609 0.00012 0.00000 0.00198 0.00198 1.85807 A27 1.81039 0.00032 0.00000 -0.00279 -0.00279 1.80760 A28 1.93379 -0.00021 0.00000 -0.00027 -0.00027 1.93351 A29 1.99452 -0.00008 0.00000 0.00143 0.00143 1.99595 A30 1.99800 -0.00011 0.00000 -0.00246 -0.00246 1.99554 A31 4.10512 -0.00047 0.00000 -0.03471 -0.03471 4.07041 A32 2.21613 0.00031 0.00000 -0.03488 -0.03488 2.18125 D1 3.07615 -0.00005 0.00000 -0.00406 -0.00406 3.07209 D2 0.95223 0.00000 0.00000 -0.00104 -0.00104 0.95119 D3 -1.13650 -0.00001 0.00000 -0.00460 -0.00460 -1.14110 D4 -1.12493 -0.00001 0.00000 -0.00504 -0.00504 -1.12997 D5 3.03434 0.00004 0.00000 -0.00202 -0.00202 3.03232 D6 0.94561 0.00003 0.00000 -0.00558 -0.00558 0.94002 D7 0.98426 -0.00005 0.00000 -0.00435 -0.00435 0.97991 D8 -1.13966 0.00001 0.00000 -0.00133 -0.00133 -1.14099 D9 3.05480 -0.00001 0.00000 -0.00489 -0.00489 3.04990 D10 1.12720 -0.00001 0.00000 -0.00233 -0.00233 1.12487 D11 -3.03289 -0.00007 0.00000 -0.00571 -0.00572 -3.03860 D12 -0.94260 -0.00004 0.00000 -0.00352 -0.00352 -0.94611 D13 -3.07390 0.00004 0.00000 -0.00312 -0.00312 -3.07702 D14 -0.95080 -0.00002 0.00000 -0.00651 -0.00651 -0.95731 D15 1.13949 0.00002 0.00000 -0.00431 -0.00431 1.13519 D16 -0.98168 0.00005 0.00000 -0.00238 -0.00238 -0.98406 D17 1.14142 -0.00002 0.00000 -0.00577 -0.00577 1.13565 D18 -3.05148 0.00002 0.00000 -0.00357 -0.00357 -3.05505 D19 -3.13789 0.00000 0.00000 0.00115 0.00115 -3.13675 D20 1.03235 0.00001 0.00000 0.00383 0.00383 1.03618 D21 -1.05392 -0.00001 0.00000 0.00401 0.00401 -1.04990 D22 -1.03300 0.00000 0.00000 0.00061 0.00061 -1.03239 D23 3.13725 0.00001 0.00000 0.00329 0.00329 3.14054 D24 1.05098 -0.00001 0.00000 0.00347 0.00347 1.05445 D25 1.05614 0.00000 0.00000 0.00113 0.00113 1.05727 D26 -1.05680 0.00000 0.00000 0.00381 0.00381 -1.05299 D27 3.14012 -0.00001 0.00000 0.00399 0.00399 -3.13907 D28 1.07661 0.00005 0.00000 0.00082 0.00082 1.07743 D29 3.13802 -0.00012 0.00000 0.00268 0.00268 3.14070 D30 -1.03205 -0.00003 0.00000 -0.00057 -0.00057 -1.03262 D31 -3.12938 0.00010 0.00000 0.00056 0.00056 -3.12882 D32 -1.06797 -0.00007 0.00000 0.00242 0.00242 -1.06555 D33 1.04515 0.00002 0.00000 -0.00083 -0.00083 1.04432 D34 -1.02520 0.00009 0.00000 0.00022 0.00022 -1.02498 D35 1.03621 -0.00008 0.00000 0.00208 0.00208 1.03829 D36 -3.13386 0.00001 0.00000 -0.00117 -0.00117 -3.13503 Item Value Threshold Converged? Maximum Force 0.000471 0.000450 NO RMS Force 0.000114 0.000300 YES Maximum Displacement 0.036683 0.001800 NO RMS Displacement 0.006814 0.001200 NO Predicted change in Energy=-6.785913D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.397752 -2.895037 1.311231 2 1 0 4.488244 -2.943355 1.318059 3 1 0 3.061461 -1.861555 1.270127 4 1 0 2.984809 -3.424146 2.170243 5 6 0 1.363974 -3.620199 0.049809 6 1 0 1.021912 -2.588501 0.008439 7 1 0 1.028566 -4.172396 -0.830087 8 1 0 1.040511 -4.120384 0.962766 9 6 0 3.458123 -4.997511 -0.052944 10 1 0 3.090721 -5.464142 -0.968507 11 1 0 4.547964 -4.941982 -0.060610 12 1 0 3.116444 -5.558757 0.817428 13 7 0 2.895966 -3.584874 0.037973 14 6 0 3.361312 -2.772605 -1.182137 15 1 0 4.456214 -2.782602 -1.161495 16 1 0 2.984510 -3.297515 -2.066425 17 8 0 2.781802 -1.489915 -0.970124 18 1 0 2.965502 -0.882778 -1.734114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091583 0.000000 3 H 1.087596 1.791172 0.000000 4 H 1.090129 1.793793 1.804931 0.000000 5 C 2.500660 3.439133 2.731934 2.676151 0.000000 6 H 2.726875 3.722429 2.506006 3.037213 1.087712 7 H 3.439467 4.253757 3.726063 3.659063 1.091621 8 H 2.679457 3.660395 3.046476 2.392288 1.090093 9 C 2.506994 2.675884 3.426671 2.764429 2.508587 10 H 3.448446 3.679106 4.241576 3.744937 2.723738 11 H 2.719360 2.428745 3.670092 3.118330 3.449216 12 H 2.723671 2.995463 3.725220 2.530612 2.723673 13 N 1.532597 2.141382 2.124952 2.140165 1.532444 14 C 2.496639 2.747746 2.633158 3.435799 2.495088 15 H 2.692092 2.484965 2.950669 3.698255 3.425022 16 H 3.426561 3.720400 3.633246 4.238560 2.684903 17 O 2.749244 3.203157 2.288023 3.693829 2.754743 18 H 3.675616 3.985032 3.161119 4.658640 3.638784 6 7 8 9 10 6 H 0.000000 7 H 1.792176 0.000000 8 H 1.804924 1.793647 0.000000 9 C 3.426692 2.680954 2.765116 0.000000 10 H 3.674739 2.437264 3.120715 1.091322 0.000000 11 H 4.239891 3.683819 3.744936 1.091282 1.794571 12 H 3.723432 2.999256 2.529730 1.090546 1.788625 13 N 2.122665 2.141470 2.141197 1.523099 2.140696 14 C 2.631379 2.743185 3.435584 2.496929 2.713527 15 H 3.633297 3.713507 4.239006 2.670373 3.015373 16 H 2.942711 2.473796 3.692186 2.677387 2.431250 17 O 2.293837 3.207671 3.699666 3.688070 3.986216 18 H 3.118257 3.923083 4.632585 4.472140 4.646583 11 12 13 14 15 11 H 0.000000 12 H 1.789026 0.000000 13 N 2.140224 2.133630 0.000000 14 C 2.715173 3.438149 1.537855 0.000000 15 H 2.425548 3.663081 2.125262 1.095143 0.000000 16 H 3.028523 3.667047 2.125772 1.095206 1.802761 17 O 3.982877 4.456771 2.327691 1.423402 2.123987 18 H 4.667112 5.328971 3.232097 2.008181 2.481823 16 17 18 16 H 0.000000 17 O 2.123767 0.000000 18 H 2.437571 0.992996 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5086600 2.7009627 2.6980899 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 78 basis functions, 126 primitive gaussians, 78 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 283.8287297304 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not 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 and R2 ints in memory in canonical form, NReq=10579466. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -287.806319942 A.U. after 9 cycles Convg = 0.7607D-08 -V/T = 2.0095 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000386919 0.000090826 -0.000036363 2 1 -0.000035274 -0.000115723 0.000110594 3 1 -0.000222215 0.000107819 0.000065665 4 1 0.000099656 0.000133775 0.000039136 5 6 -0.000123065 0.000072330 -0.000181732 6 1 -0.000087639 -0.000019583 0.000108615 7 1 -0.000003274 -0.000087566 0.000095275 8 1 -0.000046583 0.000038332 -0.000046747 9 6 0.000179803 -0.000154474 -0.000403199 10 1 -0.000070017 0.000001164 -0.000042147 11 1 0.000045573 0.000035268 0.000025757 12 1 -0.000019151 0.000025162 0.000086406 13 7 0.000032911 -0.000227251 -0.000307869 14 6 -0.000474356 -0.000576389 0.000934382 15 1 0.000429483 -0.000220817 0.000076780 16 1 0.000072827 -0.000570819 -0.000206522 17 8 0.000011076 0.001050626 -0.000457735 18 1 -0.000176674 0.000417319 0.000139704 ------------------------------------------------------------------- Cartesian Forces: Max 0.001050626 RMS 0.000283615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001412580 RMS 0.000255588 Search for a local minimum. Step number 55 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 7 8 9 10 11 12 13 14 15 16 17 18 19 21 22 23 24 25 26 27 28 29 30 20 31 33 34 32 35 36 38 37 39 40 43 42 45 46 47 49 48 51 52 53 50 54 55 DE= 4.24D-06 DEPred=-6.79D-06 R=-6.25D-01 Trust test=-6.25D-01 RLast= 5.40D-02 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 1 -1 -1 0 -1 -1 0 -1 0 0 0 1 -1 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 1 -1 -1 -1 1 1 0 0 0 ITU= 0 0 1 1 1 1 1 1 0 0 1 0 -1 1 0 Eigenvalues --- 0.00000 0.00026 0.00260 0.00295 0.00803 Eigenvalues --- 0.02563 0.04380 0.04933 0.05505 0.05768 Eigenvalues --- 0.05823 0.05877 0.05923 0.05977 0.06141 Eigenvalues --- 0.06485 0.07359 0.09864 0.12963 0.13798 Eigenvalues --- 0.14854 0.15234 0.15651 0.15904 0.16000 Eigenvalues --- 0.16003 0.16119 0.16266 0.16716 0.17041 Eigenvalues --- 0.24373 0.29312 0.29586 0.30744 0.32571 Eigenvalues --- 0.33689 0.34571 0.34744 0.34790 0.34806 Eigenvalues --- 0.34816 0.34845 0.34887 0.35274 0.36670 Eigenvalues --- 0.37223 0.41813 0.61348 Eigenvalue 1 is 2.87D-06 Eigenvector: A32 A31 D9 D7 D3 1 -0.45951 -0.32903 0.25212 0.23617 0.22801 D8 D6 D1 D4 D2 1 0.22223 0.21466 0.21206 0.19871 0.19812 En-DIIS/RFO-DIIS IScMMF= 0 using points: 55 54 RFO step: Lambda=-9.55513220D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.31278 0.68722 Iteration 1 RMS(Cart)= 0.00576512 RMS(Int)= 0.00007915 Iteration 2 RMS(Cart)= 0.00007932 RMS(Int)= 0.00000055 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000055 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06279 -0.00003 -0.00013 0.00026 0.00013 2.06292 R2 2.05526 0.00010 0.00025 0.00074 0.00099 2.05624 R3 2.06004 -0.00007 -0.00007 -0.00019 -0.00026 2.05979 R4 2.89619 0.00029 0.00097 -0.00029 0.00068 2.89687 R5 2.05548 0.00000 0.00007 -0.00003 0.00005 2.05552 R6 2.06287 -0.00003 -0.00001 0.00009 0.00008 2.06294 R7 2.05998 -0.00004 -0.00005 -0.00012 -0.00017 2.05980 R8 2.89590 0.00026 0.00016 0.00110 0.00126 2.89716 R9 2.06230 0.00006 0.00015 -0.00008 0.00007 2.06237 R10 2.06222 0.00005 0.00012 0.00000 0.00011 2.06234 R11 2.06083 0.00006 0.00022 0.00005 0.00026 2.06110 R12 2.87824 0.00016 0.00110 0.00098 0.00209 2.88032 R13 2.90612 -0.00035 -0.00027 0.00131 0.00104 2.90716 R14 2.06952 0.00043 0.00139 0.00047 0.00186 2.07138 R15 2.06964 0.00041 0.00132 0.00047 0.00179 2.07143 R16 2.68984 0.00141 0.00166 0.00058 0.00225 2.69209 R17 1.87649 0.00011 -0.00030 0.00003 -0.00027 1.87622 A1 1.92964 0.00010 0.00089 0.00171 0.00260 1.93224 A2 1.93051 -0.00014 -0.00014 -0.00054 -0.00068 1.92984 A3 1.88847 0.00006 -0.00032 0.00052 0.00020 1.88867 A4 1.95397 -0.00011 -0.00035 -0.00044 -0.00079 1.95318 A5 1.87033 -0.00009 -0.00037 -0.00230 -0.00266 1.86767 A6 1.88826 0.00020 0.00027 0.00101 0.00128 1.88954 A7 1.93106 0.00001 0.00052 0.00032 0.00084 1.93190 A8 1.95385 -0.00011 -0.00011 -0.00001 -0.00013 1.95372 A9 1.86735 0.00014 0.00037 -0.00030 0.00007 1.86742 A10 1.93027 -0.00007 -0.00008 -0.00005 -0.00013 1.93015 A11 1.88873 0.00000 -0.00052 -0.00018 -0.00070 1.88802 A12 1.88987 0.00004 -0.00021 0.00022 0.00001 1.88988 A13 1.93059 0.00006 0.00102 0.00039 0.00141 1.93199 A14 1.92201 0.00005 0.00078 0.00006 0.00084 1.92285 A15 1.89906 -0.00004 -0.00077 -0.00017 -0.00095 1.89811 A16 1.92271 0.00003 0.00045 -0.00006 0.00040 1.92310 A17 1.89845 -0.00003 -0.00068 0.00017 -0.00051 1.89794 A18 1.89024 -0.00008 -0.00088 -0.00041 -0.00129 1.88896 A19 1.90845 -0.00001 0.00039 0.00005 0.00044 1.90888 A20 1.92433 0.00014 0.00124 0.00133 0.00257 1.92690 A21 1.89897 -0.00007 -0.00121 -0.00088 -0.00209 1.89689 A22 1.92630 -0.00002 0.00083 -0.00024 0.00059 1.92688 A23 1.89738 0.00017 0.00071 0.00017 0.00087 1.89825 A24 1.90798 -0.00021 -0.00200 -0.00045 -0.00245 1.90554 A25 1.85746 -0.00043 -0.00168 -0.00074 -0.00243 1.85503 A26 1.85807 -0.00049 -0.00136 -0.00057 -0.00194 1.85613 A27 1.80760 0.00112 0.00191 -0.00137 0.00054 1.80815 A28 1.93351 0.00003 0.00019 -0.00007 0.00011 1.93363 A29 1.99595 -0.00020 -0.00098 0.00023 -0.00075 1.99520 A30 1.99554 -0.00002 0.00169 0.00212 0.00381 1.99935 A31 4.07041 -0.00048 0.02385 -0.04723 -0.02338 4.04703 A32 2.18125 0.00040 0.02397 -0.04108 -0.01712 2.16414 D1 3.07209 -0.00006 0.00279 -0.00635 -0.00355 3.06854 D2 0.95119 -0.00013 0.00071 -0.00693 -0.00622 0.94497 D3 -1.14110 0.00009 0.00316 -0.00664 -0.00347 -1.14457 D4 -1.12997 0.00004 0.00346 -0.00530 -0.00184 -1.13181 D5 3.03232 -0.00003 0.00139 -0.00589 -0.00450 3.02782 D6 0.94002 0.00019 0.00384 -0.00559 -0.00175 0.93827 D7 0.97991 -0.00004 0.00299 -0.00657 -0.00358 0.97633 D8 -1.14099 -0.00010 0.00091 -0.00716 -0.00624 -1.14723 D9 3.04990 0.00011 0.00336 -0.00686 -0.00350 3.04640 D10 1.12487 -0.00009 0.00160 -0.00209 -0.00049 1.12438 D11 -3.03860 0.00007 0.00393 -0.00056 0.00337 -3.03523 D12 -0.94611 -0.00009 0.00242 -0.00115 0.00127 -0.94485 D13 -3.07702 0.00001 0.00214 -0.00198 0.00016 -3.07685 D14 -0.95731 0.00017 0.00447 -0.00045 0.00402 -0.95328 D15 1.13519 0.00000 0.00296 -0.00104 0.00192 1.13711 D16 -0.98406 -0.00006 0.00164 -0.00202 -0.00039 -0.98445 D17 1.13565 0.00010 0.00396 -0.00049 0.00348 1.13913 D18 -3.05505 -0.00006 0.00245 -0.00108 0.00137 -3.05367 D19 -3.13675 0.00005 -0.00079 -0.00368 -0.00447 -3.14122 D20 1.03618 -0.00002 -0.00263 -0.00446 -0.00709 1.02909 D21 -1.04990 -0.00008 -0.00276 -0.00424 -0.00699 -1.05690 D22 -1.03239 0.00007 -0.00042 -0.00322 -0.00363 -1.03602 D23 3.14054 0.00001 -0.00226 -0.00399 -0.00625 3.13429 D24 1.05445 -0.00005 -0.00239 -0.00377 -0.00615 1.04830 D25 1.05727 0.00005 -0.00078 -0.00342 -0.00420 1.05308 D26 -1.05299 -0.00002 -0.00262 -0.00420 -0.00681 -1.05980 D27 -3.13907 -0.00008 -0.00274 -0.00397 -0.00672 3.13740 D28 1.07743 0.00015 -0.00057 -0.00201 -0.00258 1.07485 D29 3.14070 -0.00027 -0.00184 -0.00274 -0.00459 3.13611 D30 -1.03262 0.00003 0.00039 -0.00127 -0.00088 -1.03349 D31 -3.12882 0.00019 -0.00039 -0.00237 -0.00275 -3.13157 D32 -1.06555 -0.00023 -0.00166 -0.00310 -0.00476 -1.07031 D33 1.04432 0.00007 0.00057 -0.00162 -0.00105 1.04327 D34 -1.02498 0.00014 -0.00015 -0.00283 -0.00298 -1.02796 D35 1.03829 -0.00028 -0.00143 -0.00356 -0.00499 1.03330 D36 -3.13503 0.00002 0.00080 -0.00208 -0.00128 -3.13631 Item Value Threshold Converged? Maximum Force 0.001413 0.000450 NO RMS Force 0.000256 0.000300 YES Maximum Displacement 0.027482 0.001800 NO RMS Displacement 0.005769 0.001200 NO Predicted change in Energy=-1.004188D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.397002 -2.892889 1.310066 2 1 0 4.487444 -2.943642 1.318053 3 1 0 3.060236 -1.859241 1.263613 4 1 0 2.982867 -3.417258 2.171235 5 6 0 1.361795 -3.622406 0.051039 6 1 0 1.018807 -2.591050 0.008196 7 1 0 1.027132 -4.176979 -0.827698 8 1 0 1.039195 -4.121256 0.964921 9 6 0 3.458853 -4.998585 -0.055413 10 1 0 3.085255 -5.465801 -0.968207 11 1 0 4.548557 -4.940609 -0.069974 12 1 0 3.123407 -5.558728 0.818264 13 7 0 2.894415 -3.585856 0.038390 14 6 0 3.359930 -2.773532 -1.182313 15 1 0 4.455746 -2.782246 -1.157603 16 1 0 2.986487 -3.303451 -2.066211 17 8 0 2.778618 -1.490051 -0.972034 18 1 0 2.980045 -0.874677 -1.724694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091651 0.000000 3 H 1.088117 1.793268 0.000000 4 H 1.089992 1.793316 1.804766 0.000000 5 C 2.501882 3.440309 2.731994 2.676788 0.000000 6 H 2.727963 3.724444 2.505803 3.036262 1.087737 7 H 3.440233 4.254306 3.725453 3.660010 1.091663 8 H 2.680908 3.660860 3.048038 2.393464 1.090001 9 C 2.510441 2.677163 3.428441 2.772205 2.510549 10 H 3.450738 3.681631 4.241335 3.750081 2.721633 11 H 2.724655 2.432742 3.672654 3.129696 3.450762 12 H 2.724595 2.991498 3.726732 2.536962 2.727867 13 N 1.532957 2.141896 2.123646 2.141326 1.533108 14 C 2.495511 2.748100 2.628365 3.435527 2.496856 15 H 2.687484 2.481114 2.943072 3.695101 3.426254 16 H 3.425832 3.719620 3.630277 4.238975 2.687769 17 O 2.749242 3.205856 2.283359 3.692693 2.756991 18 H 3.668351 3.976327 3.147344 4.652202 3.649928 6 7 8 9 10 6 H 0.000000 7 H 1.792752 0.000000 8 H 1.804791 1.793525 0.000000 9 C 3.428425 2.680434 2.768670 0.000000 10 H 3.672569 2.432421 3.119479 1.091357 0.000000 11 H 4.240952 3.682079 3.749396 1.091342 1.795523 12 H 3.727287 3.002131 2.536095 1.090686 1.789293 13 N 2.123313 2.141560 2.141718 1.524202 2.140993 14 C 2.632768 2.745425 3.436974 2.496108 2.714701 15 H 3.634308 3.716114 4.239207 2.668479 3.019203 16 H 2.946599 2.477102 3.694389 2.672063 2.427164 17 O 2.295644 3.210625 3.701436 3.689543 3.987559 18 H 3.129744 3.940008 4.641250 4.474637 4.654220 11 12 13 14 15 11 H 0.000000 12 H 1.789438 0.000000 13 N 2.140860 2.133744 0.000000 14 C 2.710417 3.437379 1.538405 0.000000 15 H 2.418695 3.658966 2.124604 1.096129 0.000000 16 H 3.017501 3.664044 2.125459 1.096152 1.804424 17 O 3.981551 4.458495 2.329542 1.424592 2.125314 18 H 4.661559 5.331746 3.235164 2.011004 2.477519 16 17 18 16 H 0.000000 17 O 2.128110 0.000000 18 H 2.452675 0.992852 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5025794 2.6996941 2.6960365 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 78 basis functions, 126 primitive gaussians, 78 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 283.7210258716 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not 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 and R2 ints in memory in canonical form, NReq=10579466. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -287.806326723 A.U. after 10 cycles Convg = 0.4848D-08 -V/T = 2.0096 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000049923 0.000071399 -0.000116035 2 1 -0.000102269 0.000056005 0.000040621 3 1 0.000150109 -0.000164143 0.000184725 4 1 0.000008731 -0.000027008 0.000040539 5 6 0.000291842 0.000014463 -0.000283245 6 1 -0.000076832 -0.000015365 0.000047162 7 1 -0.000055536 0.000021754 0.000103703 8 1 -0.000025407 -0.000003018 0.000021838 9 6 -0.000221558 0.000376256 0.000114465 10 1 0.000048425 -0.000025462 0.000013096 11 1 -0.000013578 -0.000022497 0.000012435 12 1 0.000034458 -0.000047210 -0.000048802 13 7 0.000215657 -0.000088078 -0.000476532 14 6 -0.000145186 -0.000359783 0.000916775 15 1 -0.000206807 -0.000148723 -0.000191854 16 1 0.000126299 0.000208411 0.000110236 17 8 -0.000064116 -0.000057843 -0.000397242 18 1 -0.000014152 0.000210844 -0.000091886 ------------------------------------------------------------------- Cartesian Forces: Max 0.000916775 RMS 0.000201350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000780919 RMS 0.000148002 Search for a local minimum. Step number 56 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 7 8 9 10 11 12 13 14 15 16 17 18 19 21 22 23 24 25 26 27 28 29 30 20 31 33 34 32 35 36 38 37 39 40 43 42 45 46 47 49 48 51 52 53 50 54 55 56 DE= -6.78D-06 DEPred=-1.00D-05 R= 6.75D-01 SS= 1.41D+00 RLast= 3.93D-02 DXNew= 8.4090D-02 1.1780D-01 Trust test= 6.75D-01 RLast= 3.93D-02 DXMaxT set to 8.41D-02 ITU= 1 -1 0 0 -1 -1 0 -1 1 -1 -1 0 -1 -1 0 -1 0 0 0 1 ITU= -1 0 -1 -1 0 0 0 0 0 0 0 0 1 -1 -1 -1 1 1 0 0 ITU= 0 0 0 1 1 1 1 1 1 0 0 1 0 -1 1 0 Eigenvalues --- 0.00000 0.00122 0.00229 0.00266 0.00787 Eigenvalues --- 0.03742 0.04793 0.04980 0.05470 0.05835 Eigenvalues --- 0.05877 0.05936 0.05970 0.06038 0.06305 Eigenvalues --- 0.06939 0.07939 0.11704 0.13304 0.14289 Eigenvalues --- 0.15094 0.15422 0.15692 0.15830 0.15996 Eigenvalues --- 0.16014 0.16199 0.16308 0.16411 0.17294 Eigenvalues --- 0.24895 0.27816 0.29758 0.30862 0.33259 Eigenvalues --- 0.33974 0.34068 0.34729 0.34779 0.34809 Eigenvalues --- 0.34822 0.34842 0.35015 0.35431 0.36065 Eigenvalues --- 0.37238 0.44007 0.59099 Eigenvalue 1 is 7.47D-07 Eigenvector: A32 A31 D7 D9 D4 1 0.71806 0.63375 -0.07830 -0.07019 -0.06965 D1 D36 D6 D3 D30 1 -0.06851 0.06228 -0.06155 -0.06041 0.05722 En-DIIS/RFO-DIIS IScMMF= 0 using points: 56 55 54 RFO step: Lambda=-3.67925320D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.64464 0.17231 0.18304 Iteration 1 RMS(Cart)= 0.00904494 RMS(Int)= 0.00025907 Iteration 2 RMS(Cart)= 0.00027089 RMS(Int)= 0.00000123 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000121 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06292 -0.00011 -0.00008 -0.00055 -0.00063 2.06229 R2 2.05624 -0.00023 -0.00028 -0.00008 -0.00036 2.05588 R3 2.05979 0.00004 0.00007 0.00000 0.00008 2.05986 R4 2.89687 0.00012 0.00002 0.00100 0.00101 2.89788 R5 2.05552 0.00001 0.00000 0.00045 0.00046 2.05598 R6 2.06294 -0.00008 -0.00003 -0.00052 -0.00055 2.06240 R7 2.05980 0.00003 0.00005 0.00025 0.00030 2.06010 R8 2.89716 -0.00014 -0.00040 -0.00016 -0.00056 2.89659 R9 2.06237 -0.00002 0.00002 0.00003 0.00005 2.06241 R10 2.06234 -0.00001 -0.00001 -0.00004 -0.00004 2.06229 R11 2.06110 -0.00003 -0.00004 0.00020 0.00017 2.06126 R12 2.88032 -0.00032 -0.00045 0.00042 -0.00003 2.88030 R13 2.90716 -0.00044 -0.00044 -0.00163 -0.00207 2.90510 R14 2.07138 -0.00021 -0.00029 0.00157 0.00128 2.07267 R15 2.07143 -0.00023 -0.00028 0.00144 0.00115 2.07258 R16 2.69209 0.00012 -0.00036 0.00139 0.00104 2.69313 R17 1.87622 0.00020 0.00002 0.00073 0.00074 1.87696 A1 1.93224 -0.00014 -0.00069 -0.00143 -0.00212 1.93012 A2 1.92984 -0.00004 0.00020 -0.00220 -0.00199 1.92784 A3 1.88867 0.00005 -0.00016 0.00190 0.00174 1.89040 A4 1.95318 -0.00010 0.00019 -0.00155 -0.00137 1.95181 A5 1.86767 0.00029 0.00085 0.00319 0.00404 1.87171 A6 1.88954 -0.00004 -0.00038 0.00045 0.00007 1.88961 A7 1.93190 -0.00006 -0.00016 -0.00073 -0.00090 1.93100 A8 1.95372 -0.00007 0.00002 -0.00134 -0.00132 1.95240 A9 1.86742 0.00011 0.00008 0.00210 0.00218 1.86960 A10 1.93015 -0.00006 0.00003 -0.00115 -0.00113 1.92902 A11 1.88802 0.00011 0.00011 0.00178 0.00189 1.88991 A12 1.88988 -0.00002 -0.00006 -0.00042 -0.00048 1.88940 A13 1.93199 -0.00004 -0.00023 0.00081 0.00058 1.93257 A14 1.92285 -0.00006 -0.00009 0.00020 0.00010 1.92296 A15 1.89811 0.00006 0.00013 0.00008 0.00021 1.89832 A16 1.92310 -0.00005 -0.00002 0.00006 0.00004 1.92314 A17 1.89794 0.00000 0.00000 -0.00149 -0.00149 1.89646 A18 1.88896 0.00010 0.00022 0.00030 0.00053 1.88948 A19 1.90888 0.00005 -0.00005 0.00073 0.00067 1.90956 A20 1.92690 -0.00015 -0.00058 0.00003 -0.00055 1.92635 A21 1.89689 0.00016 0.00042 0.00172 0.00214 1.89902 A22 1.92688 0.00005 0.00001 0.00065 0.00066 1.92754 A23 1.89825 -0.00009 -0.00012 -0.00105 -0.00118 1.89707 A24 1.90554 -0.00002 0.00034 -0.00207 -0.00173 1.90380 A25 1.85503 0.00003 0.00041 0.00120 0.00161 1.85664 A26 1.85613 0.00002 0.00033 -0.00023 0.00009 1.85623 A27 1.80815 0.00078 0.00032 -0.00112 -0.00081 1.80734 A28 1.93363 -0.00019 0.00001 -0.00026 -0.00025 1.93338 A29 1.99520 -0.00010 0.00001 0.00302 0.00303 1.99822 A30 1.99935 -0.00042 -0.00090 -0.00260 -0.00350 1.99585 A31 4.04703 -0.00011 0.01466 -0.05290 -0.03824 4.00879 A32 2.16414 0.00011 0.01247 -0.05450 -0.04203 2.12211 D1 3.06854 -0.00001 0.00201 0.01182 0.01383 3.08236 D2 0.94497 -0.00001 0.00240 0.01053 0.01292 0.95790 D3 -1.14457 0.00000 0.00208 0.01198 0.01405 -1.13052 D4 -1.13181 0.00001 0.00158 0.01291 0.01448 -1.11732 D5 3.02782 0.00001 0.00197 0.01161 0.01358 3.04140 D6 0.93827 0.00002 0.00165 0.01306 0.01471 0.95298 D7 0.97633 0.00003 0.00207 0.01312 0.01519 0.99152 D8 -1.14723 0.00003 0.00246 0.01182 0.01428 -1.13295 D9 3.04640 0.00004 0.00214 0.01327 0.01541 3.06181 D10 1.12438 0.00007 0.00060 -0.00792 -0.00732 1.11705 D11 -3.03523 -0.00005 -0.00015 -0.00700 -0.00715 -3.04238 D12 -0.94485 -0.00010 0.00019 -0.00980 -0.00961 -0.95445 D13 -3.07685 0.00012 0.00051 -0.00669 -0.00617 -3.08303 D14 -0.95328 0.00000 -0.00024 -0.00576 -0.00600 -0.95928 D15 1.13711 -0.00005 0.00011 -0.00856 -0.00846 1.12865 D16 -0.98445 0.00010 0.00057 -0.00729 -0.00672 -0.99117 D17 1.13913 -0.00002 -0.00018 -0.00637 -0.00654 1.13258 D18 -3.05367 -0.00007 0.00017 -0.00917 -0.00901 -3.06268 D19 -3.14122 -0.00001 0.00138 0.00461 0.00599 -3.13523 D20 1.02909 -0.00001 0.00182 0.00325 0.00507 1.03416 D21 -1.05690 0.00008 0.00175 0.00545 0.00720 -1.04970 D22 -1.03602 -0.00003 0.00118 0.00475 0.00593 -1.03009 D23 3.13429 -0.00002 0.00162 0.00340 0.00502 3.13930 D24 1.04830 0.00007 0.00155 0.00559 0.00714 1.05544 D25 1.05308 -0.00003 0.00128 0.00415 0.00543 1.05851 D26 -1.05980 -0.00003 0.00172 0.00279 0.00452 -1.05528 D27 3.13740 0.00006 0.00166 0.00499 0.00664 -3.13914 D28 1.07485 0.00006 0.00077 -0.00419 -0.00343 1.07142 D29 3.13611 -0.00013 0.00114 -0.00402 -0.00288 3.13323 D30 -1.03349 -0.00021 0.00042 -0.00763 -0.00722 -1.04071 D31 -3.13157 0.00016 0.00088 -0.00294 -0.00206 -3.13364 D32 -1.07031 -0.00003 0.00125 -0.00276 -0.00151 -1.07183 D33 1.04327 -0.00012 0.00053 -0.00638 -0.00585 1.03741 D34 -1.02796 0.00016 0.00102 -0.00403 -0.00301 -1.03097 D35 1.03330 -0.00003 0.00139 -0.00386 -0.00246 1.03084 D36 -3.13631 -0.00012 0.00067 -0.00747 -0.00680 3.14008 Item Value Threshold Converged? Maximum Force 0.000781 0.000450 NO RMS Force 0.000148 0.000300 YES Maximum Displacement 0.048062 0.001800 NO RMS Displacement 0.009096 0.001200 NO Predicted change in Energy=-5.286252D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.397077 -2.891193 1.309349 2 1 0 4.487741 -2.928899 1.311252 3 1 0 3.049973 -1.860757 1.273239 4 1 0 2.995948 -3.424060 2.171507 5 6 0 1.360870 -3.621825 0.051010 6 1 0 1.015648 -2.590700 0.014957 7 1 0 1.024077 -4.171263 -0.829776 8 1 0 1.038910 -4.126129 0.962311 9 6 0 3.458494 -4.997775 -0.054687 10 1 0 3.089392 -5.464215 -0.969734 11 1 0 4.548125 -4.937829 -0.064076 12 1 0 3.119894 -5.559409 0.816924 13 7 0 2.893193 -3.585346 0.038186 14 6 0 3.356615 -2.777173 -1.184689 15 1 0 4.453162 -2.782343 -1.161343 16 1 0 2.983782 -3.311202 -2.067127 17 8 0 2.767411 -1.495639 -0.980883 18 1 0 3.005478 -0.872498 -1.716787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091318 0.000000 3 H 1.087926 1.791522 0.000000 4 H 1.090032 1.791835 1.803808 0.000000 5 C 2.502674 3.441756 2.729152 2.684977 0.000000 6 H 2.727077 3.721585 2.500914 3.044140 1.087978 7 H 3.441738 4.257281 3.723623 3.668009 1.091374 8 H 2.684484 3.667364 3.045154 2.405214 1.090160 9 C 2.510389 2.684285 3.430913 2.765225 2.510865 10 H 3.450990 3.685933 4.244690 3.746780 2.724722 11 H 2.720280 2.435358 3.674404 3.114254 3.450175 12 H 2.727396 3.005819 3.727351 2.531793 2.726724 13 N 1.533493 2.143410 2.127004 2.141876 1.532811 14 C 2.496970 2.744483 2.641072 3.436946 2.494672 15 H 2.689141 2.477175 2.957271 3.693665 3.425902 16 H 3.427508 3.717727 3.642282 4.240154 2.686417 17 O 2.754853 3.204319 2.300917 3.702514 2.750242 18 H 3.658685 3.949039 3.149427 4.650741 3.659049 6 7 8 9 10 6 H 0.000000 7 H 1.792157 0.000000 8 H 1.804318 1.792717 0.000000 9 C 3.430213 2.685195 2.765581 0.000000 10 H 3.677923 2.440663 3.118934 1.091382 0.000000 11 H 4.241893 3.686846 3.745253 1.091319 1.795885 12 H 3.726156 3.005165 2.530993 1.090773 1.789452 13 N 2.124861 2.142487 2.141219 1.524187 2.141155 14 C 2.637053 2.740471 3.435265 2.493664 2.708839 15 H 3.638257 3.714520 4.239432 2.668744 3.014801 16 H 2.954277 2.472081 3.691088 2.668295 2.418861 17 O 2.293367 3.197032 3.699081 3.687872 3.981633 18 H 3.148107 3.948999 4.650922 4.470539 4.652848 11 12 13 14 15 11 H 0.000000 12 H 1.789515 0.000000 13 N 2.139735 2.134186 0.000000 14 C 2.709963 3.435597 1.537312 0.000000 15 H 2.420564 3.661044 2.125368 1.096808 0.000000 16 H 3.017498 3.659332 2.125019 1.096763 1.805330 17 O 3.982481 4.457644 2.328348 1.425142 2.128363 18 H 4.651680 5.329157 3.232969 2.008535 2.460043 16 17 18 16 H 0.000000 17 O 2.126738 0.000000 18 H 2.463836 0.993244 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4988497 2.7012367 2.6976776 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 78 basis functions, 126 primitive gaussians, 78 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 283.7193344091 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not 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 and R2 ints in memory in canonical form, NReq=10579466. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -287.806319853 A.U. after 11 cycles Convg = 0.2613D-08 -V/T = 2.0096 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000148071 -0.000063982 0.000068071 2 1 0.000150265 -0.000171396 -0.000208769 3 1 -0.000085635 -0.000139118 -0.000278328 4 1 -0.000175267 -0.000075206 -0.000034297 5 6 -0.000206588 0.000052508 0.000424787 6 1 0.000155176 -0.000163019 -0.000058655 7 1 0.000124287 -0.000106938 -0.000118827 8 1 0.000036701 0.000027440 0.000023653 9 6 -0.000203654 0.000301041 0.000330328 10 1 0.000048857 -0.000001413 0.000048479 11 1 0.000009943 -0.000165810 -0.000050486 12 1 0.000053005 0.000008422 -0.000096555 13 7 0.000423131 0.000033235 -0.000356890 14 6 -0.000348395 -0.000195339 0.000552000 15 1 -0.000649902 0.000021576 -0.000118787 16 1 0.000380736 0.000207491 0.000451980 17 8 0.000719444 0.000035354 -0.000816478 18 1 -0.000284034 0.000395155 0.000238773 ------------------------------------------------------------------- Cartesian Forces: Max 0.000816478 RMS 0.000270807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001192927 RMS 0.000235591 Search for a local minimum. Step number 57 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 21 22 23 24 25 26 27 28 29 30 20 31 33 34 32 35 36 38 37 39 40 43 42 45 46 47 49 48 51 52 53 50 54 55 56 57 DE= 6.87D-06 DEPred=-5.29D-06 R=-1.30D+00 Trust test=-1.30D+00 RLast= 7.85D-02 DXMaxT set to 5.00D-02 ITU= -1 1 -1 0 0 -1 -1 0 -1 1 -1 -1 0 -1 -1 0 -1 0 0 0 ITU= 1 -1 0 -1 -1 0 0 0 0 0 0 0 0 1 -1 -1 -1 1 1 0 ITU= 0 0 0 0 1 1 1 1 1 1 0 0 1 0 -1 1 0 Eigenvalues --- 0.00001 0.00230 0.00259 0.00294 0.00738 Eigenvalues --- 0.01700 0.04599 0.04731 0.04971 0.05712 Eigenvalues --- 0.05848 0.05932 0.05963 0.06005 0.06118 Eigenvalues --- 0.06598 0.07711 0.11764 0.12014 0.14117 Eigenvalues --- 0.15182 0.15569 0.15721 0.15933 0.16003 Eigenvalues --- 0.16091 0.16185 0.16494 0.16569 0.17014 Eigenvalues --- 0.23393 0.26151 0.29653 0.30142 0.31980 Eigenvalues --- 0.33807 0.34296 0.34692 0.34769 0.34809 Eigenvalues --- 0.34816 0.34840 0.34907 0.35110 0.36188 Eigenvalues --- 0.37221 0.45920 0.52436 Eigenvalue 1 is 8.99D-06 Eigenvector: A32 A31 D6 D9 D3 1 0.63188 0.58914 0.16050 0.14914 0.14655 D4 D5 D7 D8 D1 1 0.14425 0.14365 0.13289 0.13229 0.13029 En-DIIS/RFO-DIIS IScMMF= 0 using points: 57 56 55 54 RFO step: Lambda=-9.30542038D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.22974 0.33565 -0.10358 0.53818 Iteration 1 RMS(Cart)= 0.01151834 RMS(Int)= 0.00058764 Iteration 2 RMS(Cart)= 0.00071179 RMS(Int)= 0.00000231 Iteration 3 RMS(Cart)= 0.00000192 RMS(Int)= 0.00000104 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000104 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06229 0.00015 0.00033 -0.00004 0.00029 2.06258 R2 2.05588 -0.00019 0.00004 0.00005 0.00009 2.05597 R3 2.05986 0.00007 0.00000 0.00003 0.00004 2.05990 R4 2.89788 -0.00071 -0.00032 -0.00098 -0.00130 2.89658 R5 2.05598 -0.00020 -0.00031 0.00048 0.00017 2.05615 R6 2.06240 0.00011 0.00038 -0.00014 0.00024 2.06263 R7 2.06010 0.00000 -0.00020 0.00008 -0.00011 2.05999 R8 2.89659 -0.00010 0.00001 -0.00126 -0.00125 2.89534 R9 2.06241 -0.00006 0.00005 -0.00004 0.00001 2.06243 R10 2.06229 0.00000 0.00008 0.00001 0.00009 2.06238 R11 2.06126 -0.00010 -0.00007 -0.00005 -0.00013 2.06114 R12 2.88030 -0.00018 -0.00002 -0.00107 -0.00109 2.87920 R13 2.90510 -0.00004 0.00093 -0.00225 -0.00132 2.90378 R14 2.07267 -0.00065 -0.00071 -0.00061 -0.00132 2.07135 R15 2.07258 -0.00059 -0.00063 -0.00050 -0.00113 2.07145 R16 2.69313 0.00022 -0.00047 0.00068 0.00021 2.69333 R17 1.87696 0.00000 -0.00069 0.00078 0.00009 1.87705 A1 1.93012 0.00030 0.00120 -0.00046 0.00075 1.93087 A2 1.92784 0.00023 0.00172 -0.00114 0.00058 1.92842 A3 1.89040 -0.00030 -0.00168 0.00114 -0.00054 1.88987 A4 1.95181 0.00023 0.00112 -0.00134 -0.00022 1.95159 A5 1.87171 -0.00042 -0.00224 0.00115 -0.00109 1.87062 A6 1.88961 -0.00009 -0.00040 0.00084 0.00044 1.89005 A7 1.93100 0.00012 0.00074 0.00072 0.00146 1.93246 A8 1.95240 0.00008 0.00098 -0.00186 -0.00088 1.95153 A9 1.86960 -0.00010 -0.00141 -0.00034 -0.00175 1.86785 A10 1.92902 0.00011 0.00087 -0.00129 -0.00043 1.92859 A11 1.88991 -0.00024 -0.00156 0.00171 0.00015 1.89006 A12 1.88940 0.00001 0.00020 0.00124 0.00144 1.89084 A13 1.93257 -0.00012 -0.00026 -0.00088 -0.00114 1.93144 A14 1.92296 -0.00004 0.00016 -0.00070 -0.00053 1.92242 A15 1.89832 0.00000 -0.00036 0.00097 0.00061 1.89894 A16 1.92314 -0.00010 0.00015 -0.00071 -0.00056 1.92258 A17 1.89646 0.00024 0.00083 0.00045 0.00128 1.89773 A18 1.88948 0.00004 -0.00054 0.00096 0.00042 1.88990 A19 1.90956 0.00004 -0.00040 -0.00038 -0.00079 1.90877 A20 1.92635 -0.00005 0.00028 -0.00152 -0.00124 1.92511 A21 1.89902 -0.00008 -0.00169 0.00132 -0.00037 1.89866 A22 1.92754 -0.00014 -0.00011 -0.00017 -0.00028 1.92726 A23 1.89707 0.00009 0.00108 0.00002 0.00110 1.89818 A24 1.90380 0.00015 0.00083 0.00078 0.00161 1.90542 A25 1.85664 -0.00004 -0.00150 -0.00033 -0.00183 1.85481 A26 1.85623 -0.00011 -0.00030 -0.00031 -0.00060 1.85562 A27 1.80734 0.00119 0.00188 0.00213 0.00401 1.81135 A28 1.93338 -0.00017 0.00029 -0.00356 -0.00328 1.93010 A29 1.99822 -0.00044 -0.00277 0.00239 -0.00038 1.99784 A30 1.99585 -0.00028 0.00237 -0.00008 0.00228 1.99813 A31 4.00879 -0.00043 0.05829 -0.00228 0.05601 4.06481 A32 2.12211 0.00056 0.05858 0.01054 0.06912 2.19123 D1 3.08236 -0.00009 -0.00692 0.00117 -0.00575 3.07661 D2 0.95790 0.00008 -0.00669 0.00260 -0.00409 0.95381 D3 -1.13052 -0.00001 -0.00684 0.00174 -0.00509 -1.13562 D4 -1.11732 -0.00013 -0.00764 0.00188 -0.00577 -1.12309 D5 3.04140 0.00005 -0.00742 0.00331 -0.00410 3.03729 D6 0.95298 -0.00005 -0.00756 0.00246 -0.00510 0.94787 D7 0.99152 -0.00015 -0.00780 0.00140 -0.00640 0.98511 D8 -1.13295 0.00003 -0.00757 0.00283 -0.00474 -1.13769 D9 3.06181 -0.00007 -0.00772 0.00198 -0.00574 3.05607 D10 1.11705 0.00009 0.00711 -0.00199 0.00512 1.12218 D11 -3.04238 -0.00004 0.00712 -0.00424 0.00288 -3.03950 D12 -0.95445 0.00011 0.00874 -0.00337 0.00537 -0.94908 D13 -3.08303 0.00005 0.00636 -0.00040 0.00596 -3.07706 D14 -0.95928 -0.00008 0.00637 -0.00265 0.00372 -0.95555 D15 1.12865 0.00008 0.00800 -0.00178 0.00621 1.13486 D16 -0.99117 0.00005 0.00663 -0.00027 0.00636 -0.98481 D17 1.13258 -0.00008 0.00663 -0.00252 0.00412 1.13670 D18 -3.06268 0.00007 0.00826 -0.00165 0.00661 -3.05607 D19 -3.13523 -0.00002 -0.00329 0.00041 -0.00287 -3.13811 D20 1.03416 0.00005 -0.00289 0.00200 -0.00089 1.03327 D21 -1.04970 -0.00007 -0.00467 0.00159 -0.00307 -1.05277 D22 -1.03009 -0.00003 -0.00332 0.00019 -0.00313 -1.03321 D23 3.13930 0.00005 -0.00292 0.00178 -0.00114 3.13816 D24 1.05544 -0.00007 -0.00470 0.00137 -0.00333 1.05212 D25 1.05851 0.00001 -0.00297 0.00014 -0.00283 1.05568 D26 -1.05528 0.00008 -0.00257 0.00173 -0.00084 -1.05613 D27 -3.13914 -0.00004 -0.00435 0.00132 -0.00303 3.14101 D28 1.07142 0.00008 0.00332 0.00080 0.00411 1.07554 D29 3.13323 -0.00019 0.00277 -0.00361 -0.00084 3.13239 D30 -1.04071 0.00002 0.00625 -0.00281 0.00344 -1.03727 D31 -3.13364 0.00013 0.00248 0.00111 0.00359 -3.13004 D32 -1.07183 -0.00014 0.00193 -0.00330 -0.00136 -1.07319 D33 1.03741 0.00007 0.00541 -0.00249 0.00292 1.04033 D34 -1.03097 0.00011 0.00349 0.00139 0.00488 -1.02609 D35 1.03084 -0.00016 0.00295 -0.00302 -0.00008 1.03076 D36 3.14008 0.00004 0.00642 -0.00222 0.00420 -3.13890 Item Value Threshold Converged? Maximum Force 0.001193 0.000450 NO RMS Force 0.000236 0.000300 YES Maximum Displacement 0.081372 0.001800 NO RMS Displacement 0.011729 0.001200 NO Predicted change in Energy=-1.673648D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.397844 -2.895419 1.311910 2 1 0 4.488393 -2.939905 1.317732 3 1 0 3.056493 -1.863056 1.274537 4 1 0 2.989701 -3.426186 2.172096 5 6 0 1.363572 -3.618930 0.049908 6 1 0 1.021709 -2.586685 0.011344 7 1 0 1.026606 -4.170483 -0.829645 8 1 0 1.038504 -4.119496 0.962093 9 6 0 3.457917 -4.997624 -0.055029 10 1 0 3.088362 -5.463556 -0.970161 11 1 0 4.547765 -4.940948 -0.064706 12 1 0 3.118517 -5.559416 0.816085 13 7 0 2.895297 -3.584787 0.038447 14 6 0 3.362360 -2.773948 -1.180396 15 1 0 4.458124 -2.785807 -1.155602 16 1 0 2.991053 -3.305196 -2.064409 17 8 0 2.781152 -1.488710 -0.976191 18 1 0 2.962418 -0.878105 -1.738383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091472 0.000000 3 H 1.087975 1.792151 0.000000 4 H 1.090052 1.792340 1.803731 0.000000 5 C 2.500876 3.439907 2.729247 2.680508 0.000000 6 H 2.726318 3.721467 2.501928 3.040823 1.088066 7 H 3.440176 4.255528 3.724546 3.663081 1.091499 8 H 2.680900 3.663284 3.043259 2.398324 1.090100 9 C 2.508265 2.679656 3.428469 2.765633 2.509599 10 H 3.449487 3.682847 4.243028 3.746250 2.723616 11 H 2.720584 2.432865 3.672994 3.118549 3.449631 12 H 2.724105 2.998341 3.725198 2.531014 2.726233 13 N 1.532804 2.142521 2.125620 2.141617 1.532148 14 C 2.495517 2.745203 2.636280 3.435620 2.494553 15 H 2.687903 2.478314 2.953238 3.693226 3.423974 16 H 3.425335 3.716765 3.637665 4.238232 2.686533 17 O 2.755821 3.206669 2.298201 3.702569 2.756855 18 H 3.682857 3.989920 3.171225 4.667473 3.642309 6 7 8 9 10 6 H 0.000000 7 H 1.793238 0.000000 8 H 1.803806 1.792503 0.000000 9 C 3.428140 2.682436 2.767527 0.000000 10 H 3.675704 2.437749 3.121222 1.091390 0.000000 11 H 4.240450 3.684740 3.747535 1.091364 1.795223 12 H 3.725768 3.002275 2.533998 1.090707 1.789071 13 N 2.123035 2.142109 2.141663 1.523610 2.141107 14 C 2.633241 2.743917 3.435268 2.494056 2.711691 15 H 3.634607 3.714686 4.237590 2.665297 3.013466 16 H 2.950140 2.476372 3.692594 2.668311 2.421852 17 O 2.297045 3.208086 3.703351 3.690397 3.986705 18 H 3.122041 3.925930 4.636878 4.477682 4.651063 11 12 13 14 15 11 H 0.000000 12 H 1.789146 0.000000 13 N 2.140202 2.133942 0.000000 14 C 2.710321 3.435728 1.536615 0.000000 15 H 2.417172 3.657185 2.122864 1.096109 0.000000 16 H 3.016265 3.659918 2.123522 1.096162 1.802219 17 O 3.983677 4.460574 2.331536 1.425251 2.127648 18 H 4.671319 5.335199 3.238481 2.016314 2.493211 16 17 18 16 H 0.000000 17 O 2.127885 0.000000 18 H 2.449057 0.993293 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5045664 2.6985019 2.6947494 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 78 basis functions, 126 primitive gaussians, 78 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 283.7183274943 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not 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 and R2 ints in memory in canonical form, NReq=10579466. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -287.806322851 A.U. after 10 cycles Convg = 0.5343D-08 -V/T = 2.0096 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000060921 0.000279147 0.000235623 2 1 0.000025388 -0.000040804 -0.000130375 3 1 0.000028084 -0.000042433 -0.000143337 4 1 -0.000110693 -0.000090870 -0.000051377 5 6 -0.000474539 0.000225436 0.000236206 6 1 0.000063959 -0.000227966 -0.000140529 7 1 0.000098065 0.000028945 -0.000091473 8 1 0.000133216 -0.000040571 0.000050592 9 6 0.000045532 -0.000036193 -0.000043098 10 1 -0.000009420 0.000030592 0.000018316 11 1 -0.000009179 -0.000029488 -0.000014987 12 1 -0.000006972 0.000060710 -0.000026497 13 7 -0.000085017 0.000058114 0.000162975 14 6 0.000005616 0.000499787 -0.000636751 15 1 -0.000154171 0.000276197 0.000014214 16 1 0.000010355 0.000183659 0.000081712 17 8 0.000100196 -0.000453128 0.000443160 18 1 0.000278660 -0.000681135 0.000035623 ------------------------------------------------------------------- Cartesian Forces: Max 0.000681135 RMS 0.000213054 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001219696 RMS 0.000212390 Search for a local minimum. Step number 58 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 7 8 9 10 11 12 13 14 15 16 17 18 19 21 22 23 24 25 26 27 28 29 30 20 31 33 34 32 35 36 38 37 39 40 43 42 45 46 47 49 48 51 52 53 50 54 55 56 57 58 DE= -3.00D-06 DEPred=-1.67D-05 R= 1.79D-01 Trust test= 1.79D-01 RLast= 9.29D-02 DXMaxT set to 5.00D-02 ITU= 0 -1 1 -1 0 0 -1 -1 0 -1 1 -1 -1 0 -1 -1 0 -1 0 0 ITU= 0 1 -1 0 -1 -1 0 0 0 0 0 0 0 0 1 -1 -1 -1 1 1 ITU= 0 0 0 0 0 1 1 1 1 1 1 0 0 1 0 -1 1 0 Eigenvalues --- 0.00000 0.00204 0.00260 0.00288 0.00550 Eigenvalues --- 0.03645 0.04406 0.05036 0.05419 0.05795 Eigenvalues --- 0.05852 0.05928 0.05963 0.05993 0.06219 Eigenvalues --- 0.06851 0.08306 0.11349 0.13498 0.14435 Eigenvalues --- 0.15380 0.15577 0.15686 0.15942 0.16016 Eigenvalues --- 0.16101 0.16255 0.16434 0.16676 0.17322 Eigenvalues --- 0.22141 0.27722 0.29541 0.30481 0.32564 Eigenvalues --- 0.34046 0.34472 0.34685 0.34789 0.34808 Eigenvalues --- 0.34822 0.34845 0.34922 0.35256 0.36333 Eigenvalues --- 0.37222 0.45657 0.58624 Eigenvalue 1 is 3.65D-07 Eigenvector: A31 A32 D36 D12 D11 1 0.73100 0.64020 0.06214 0.05911 0.05669 D30 D35 D33 D29 D15 1 0.05653 0.05562 0.05325 0.05002 0.04872 En-DIIS/RFO-DIIS IScMMF= 0 using points: 58 57 56 55 54 RFO step: Lambda=-7.99534550D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.41162 0.10766 0.27521 0.22289 -0.01738 Iteration 1 RMS(Cart)= 0.00535680 RMS(Int)= 0.00010680 Iteration 2 RMS(Cart)= 0.00010948 RMS(Int)= 0.00000039 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06258 0.00003 0.00011 -0.00007 0.00004 2.06262 R2 2.05597 0.00007 -0.00009 -0.00018 -0.00027 2.05570 R3 2.05990 0.00005 0.00000 0.00007 0.00006 2.05996 R4 2.89658 0.00002 0.00011 0.00015 0.00027 2.89685 R5 2.05615 -0.00023 -0.00033 -0.00034 -0.00067 2.05548 R6 2.06263 0.00003 0.00011 -0.00006 0.00005 2.06269 R7 2.05999 0.00002 -0.00004 0.00004 0.00000 2.05999 R8 2.89534 0.00018 0.00075 0.00031 0.00105 2.89639 R9 2.06243 -0.00003 -0.00005 -0.00004 -0.00009 2.06234 R10 2.06238 -0.00001 -0.00006 0.00000 -0.00006 2.06232 R11 2.06114 -0.00005 -0.00007 -0.00007 -0.00014 2.06100 R12 2.87920 -0.00001 0.00020 -0.00029 -0.00009 2.87911 R13 2.90378 0.00001 0.00156 -0.00160 -0.00003 2.90375 R14 2.07135 -0.00016 -0.00026 -0.00035 -0.00061 2.07073 R15 2.07145 -0.00016 -0.00029 -0.00038 -0.00066 2.07078 R16 2.69333 -0.00122 -0.00112 -0.00034 -0.00147 2.69186 R17 1.87705 -0.00040 -0.00035 -0.00003 -0.00038 1.87668 A1 1.93087 0.00010 0.00002 0.00025 0.00027 1.93114 A2 1.92842 0.00016 0.00076 0.00003 0.00079 1.92922 A3 1.88987 -0.00015 -0.00055 -0.00022 -0.00077 1.88910 A4 1.95159 0.00013 0.00096 0.00001 0.00096 1.95256 A5 1.87062 -0.00012 -0.00074 0.00012 -0.00062 1.87000 A6 1.89005 -0.00015 -0.00056 -0.00021 -0.00078 1.88928 A7 1.93246 -0.00001 -0.00062 -0.00011 -0.00072 1.93174 A8 1.95153 0.00012 0.00118 0.00011 0.00129 1.95282 A9 1.86785 0.00007 -0.00004 0.00069 0.00065 1.86849 A10 1.92859 0.00015 0.00082 -0.00005 0.00077 1.92936 A11 1.89006 -0.00017 -0.00084 -0.00027 -0.00111 1.88895 A12 1.89084 -0.00018 -0.00061 -0.00037 -0.00098 1.88986 A13 1.93144 0.00000 0.00007 -0.00008 0.00000 1.93144 A14 1.92242 0.00003 0.00007 -0.00009 -0.00002 1.92240 A15 1.89894 -0.00004 -0.00025 0.00001 -0.00024 1.89870 A16 1.92258 0.00001 0.00022 -0.00014 0.00008 1.92266 A17 1.89773 0.00006 0.00009 0.00026 0.00035 1.89808 A18 1.88990 -0.00006 -0.00021 0.00004 -0.00018 1.88973 A19 1.90877 -0.00001 0.00004 0.00035 0.00039 1.90916 A20 1.92511 0.00014 0.00044 0.00001 0.00044 1.92555 A21 1.89866 -0.00015 -0.00035 0.00008 -0.00028 1.89838 A22 1.92726 -0.00010 -0.00029 -0.00036 -0.00065 1.92661 A23 1.89818 0.00012 -0.00028 0.00038 0.00010 1.89828 A24 1.90542 0.00000 0.00044 -0.00045 -0.00002 1.90540 A25 1.85481 0.00027 0.00085 0.00025 0.00110 1.85591 A26 1.85562 0.00029 0.00074 0.00008 0.00082 1.85644 A27 1.81135 -0.00080 -0.00213 0.00096 -0.00117 1.81018 A28 1.93010 0.00001 0.00202 -0.00051 0.00151 1.93162 A29 1.99784 -0.00005 -0.00105 -0.00036 -0.00141 1.99643 A30 1.99813 0.00027 -0.00048 -0.00022 -0.00070 1.99743 A31 4.06481 0.00050 -0.01037 -0.00884 -0.01922 4.04559 A32 2.19123 -0.00059 -0.01755 -0.00975 -0.02731 2.16392 D1 3.07661 -0.00003 -0.00260 -0.00190 -0.00451 3.07210 D2 0.95381 0.00001 -0.00255 -0.00169 -0.00424 0.94957 D3 -1.13562 0.00002 -0.00312 -0.00119 -0.00431 -1.13993 D4 -1.12309 -0.00005 -0.00328 -0.00166 -0.00494 -1.12803 D5 3.03729 -0.00001 -0.00322 -0.00145 -0.00467 3.03262 D6 0.94787 0.00000 -0.00380 -0.00094 -0.00475 0.94312 D7 0.98511 -0.00004 -0.00287 -0.00170 -0.00458 0.98054 D8 -1.13769 -0.00001 -0.00282 -0.00149 -0.00431 -1.14200 D9 3.05607 0.00001 -0.00340 -0.00099 -0.00439 3.05169 D10 1.12218 -0.00001 0.00057 0.00422 0.00479 1.12696 D11 -3.03950 0.00009 0.00095 0.00423 0.00518 -3.03432 D12 -0.94908 0.00011 0.00114 0.00369 0.00483 -0.94425 D13 -3.07706 -0.00007 -0.00063 0.00432 0.00369 -3.07337 D14 -0.95555 0.00003 -0.00025 0.00433 0.00409 -0.95147 D15 1.13486 0.00005 -0.00006 0.00380 0.00374 1.13861 D16 -0.98481 -0.00009 -0.00047 0.00390 0.00343 -0.98138 D17 1.13670 0.00001 -0.00009 0.00391 0.00382 1.14052 D18 -3.05607 0.00003 0.00010 0.00338 0.00348 -3.05260 D19 -3.13811 0.00003 -0.00025 0.00058 0.00034 -3.13777 D20 1.03327 0.00001 -0.00039 0.00037 -0.00002 1.03325 D21 -1.05277 -0.00008 -0.00014 0.00040 0.00025 -1.05252 D22 -1.03321 0.00003 -0.00026 0.00065 0.00040 -1.03282 D23 3.13816 0.00002 -0.00040 0.00044 0.00004 3.13821 D24 1.05212 -0.00007 -0.00015 0.00047 0.00032 1.05244 D25 1.05568 0.00004 -0.00007 0.00066 0.00060 1.05628 D26 -1.05613 0.00003 -0.00021 0.00045 0.00024 -1.05589 D27 3.14101 -0.00006 0.00004 0.00048 0.00052 3.14153 D28 1.07554 -0.00011 -0.00023 0.00002 -0.00021 1.07533 D29 3.13239 0.00017 0.00287 -0.00040 0.00247 3.13486 D30 -1.03727 0.00022 0.00162 -0.00015 0.00147 -1.03580 D31 -3.13004 -0.00014 -0.00055 0.00072 0.00017 -3.12987 D32 -1.07319 0.00014 0.00255 0.00029 0.00284 -1.07035 D33 1.04033 0.00018 0.00130 0.00054 0.00184 1.04217 D34 -1.02609 -0.00018 -0.00081 0.00024 -0.00057 -1.02666 D35 1.03076 0.00010 0.00229 -0.00018 0.00211 1.03287 D36 -3.13890 0.00014 0.00104 0.00007 0.00111 -3.13779 Item Value Threshold Converged? Maximum Force 0.001220 0.000450 NO RMS Force 0.000212 0.000300 YES Maximum Displacement 0.033403 0.001800 NO RMS Displacement 0.005380 0.001200 NO Predicted change in Energy=-7.264077D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.397422 -2.893814 1.310710 2 1 0 4.487868 -2.941199 1.316946 3 1 0 3.058605 -1.860895 1.269967 4 1 0 2.986772 -3.422282 2.171161 5 6 0 1.362248 -3.621505 0.050746 6 1 0 1.018080 -2.590614 0.006779 7 1 0 1.026782 -4.177649 -0.826520 8 1 0 1.039619 -4.118987 0.965482 9 6 0 3.458384 -4.997123 -0.055338 10 1 0 3.088446 -5.463467 -0.970053 11 1 0 4.548157 -4.939758 -0.065855 12 1 0 3.119938 -5.558868 0.816087 13 7 0 2.894465 -3.584858 0.038147 14 6 0 3.359466 -2.774072 -1.181496 15 1 0 4.454968 -2.783670 -1.158501 16 1 0 2.986403 -3.304078 -2.065079 17 8 0 2.778071 -1.490124 -0.975145 18 1 0 2.980094 -0.875292 -1.728408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091493 0.000000 3 H 1.087832 1.792221 0.000000 4 H 1.090086 1.792879 1.804229 0.000000 5 C 2.501794 3.440287 2.732009 2.678605 0.000000 6 H 2.730098 3.725436 2.508361 3.041705 1.087714 7 H 3.440337 4.254688 3.727051 3.660359 1.091526 8 H 2.679453 3.660756 3.044338 2.393839 1.090101 9 C 2.508727 2.677653 3.428145 2.767641 2.509454 10 H 3.449704 3.681111 4.242299 3.747532 2.722978 11 H 2.721214 2.431051 3.671863 3.121682 3.449840 12 H 2.724731 2.995711 3.726227 2.533566 2.725545 13 N 1.532946 2.142092 2.125175 2.141192 1.532706 14 C 2.495370 2.746532 2.633264 3.435024 2.495084 15 H 2.688409 2.480673 2.949373 3.694602 3.424787 16 H 3.425377 3.718087 3.634628 4.237889 2.686141 17 O 2.753012 3.206666 2.292749 3.698112 2.756772 18 H 3.672171 3.976875 3.157188 4.657666 3.650274 6 7 8 9 10 6 H 0.000000 7 H 1.792524 0.000000 8 H 1.804300 1.793008 0.000000 9 C 3.427860 2.679355 2.768324 0.000000 10 H 3.673404 2.434006 3.122757 1.091345 0.000000 11 H 4.240895 3.682323 3.747954 1.091332 1.795160 12 H 3.726032 2.997870 2.534423 1.090635 1.788963 13 N 2.123752 2.141796 2.141424 1.523560 2.140856 14 C 2.632060 2.745442 3.435113 2.493987 2.711273 15 H 3.634191 3.715623 4.237805 2.666369 3.014002 16 H 2.945491 2.477351 3.693012 2.669874 2.423315 17 O 2.296263 3.211214 3.701239 3.688890 3.985450 18 H 3.130927 3.941370 4.641556 4.474083 4.651687 11 12 13 14 15 11 H 0.000000 12 H 1.789114 0.000000 13 N 2.140390 2.133716 0.000000 14 C 2.710689 3.435520 1.536597 0.000000 15 H 2.418941 3.658282 2.123450 1.095785 0.000000 16 H 3.018513 3.661014 2.123876 1.095810 1.802607 17 O 3.982460 4.458706 2.329854 1.424473 2.125762 18 H 4.662916 5.331969 3.235707 2.012064 2.478297 16 17 18 16 H 0.000000 17 O 2.126450 0.000000 18 H 2.452017 0.993095 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5038903 2.6997343 2.6966004 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 78 basis functions, 126 primitive gaussians, 78 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 283.7595037735 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not 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 and R2 ints in memory in canonical form, NReq=10579466. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 4 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -287.806331228 A.U. after 10 cycles Convg = 0.3167D-08 -V/T = 2.0095 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000043871 0.000030558 0.000092058 2 1 0.000013379 -0.000023663 -0.000033821 3 1 -0.000036608 -0.000000135 -0.000047511 4 1 -0.000009979 -0.000001374 -0.000014025 5 6 -0.000095907 -0.000029769 0.000042938 6 1 0.000037583 0.000040099 0.000009760 7 1 0.000022930 -0.000007357 -0.000027542 8 1 0.000015607 0.000003065 -0.000007745 9 6 0.000001613 -0.000028202 0.000007381 10 1 -0.000006077 0.000003910 -0.000005634 11 1 0.000005062 -0.000003554 -0.000003890 12 1 -0.000004607 0.000003345 0.000008274 13 7 -0.000013658 -0.000040040 0.000036865 14 6 -0.000030626 0.000103419 -0.000028903 15 1 0.000054077 -0.000009127 -0.000019728 16 1 0.000018213 -0.000044836 -0.000050594 17 8 -0.000043693 0.000092394 -0.000007771 18 1 0.000028822 -0.000088733 0.000049890 ------------------------------------------------------------------- Cartesian Forces: Max 0.000103419 RMS 0.000038613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000087727 RMS 0.000026054 Search for a local minimum. Step number 59 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 7 8 9 10 11 12 13 14 15 16 17 18 19 21 22 23 24 25 26 27 28 29 30 20 31 33 34 32 35 36 38 37 39 40 43 42 45 46 47 49 48 51 52 53 50 54 55 56 57 58 59 DE= -8.38D-06 DEPred=-7.26D-06 R= 1.15D+00 SS= 1.41D+00 RLast= 3.88D-02 DXNew= 8.4090D-02 1.1637D-01 Trust test= 1.15D+00 RLast= 3.88D-02 DXMaxT set to 8.41D-02 ITU= 1 0 -1 1 -1 0 0 -1 -1 0 -1 1 -1 -1 0 -1 -1 0 -1 0 ITU= 0 0 1 -1 0 -1 -1 0 0 0 0 0 0 0 0 1 -1 -1 -1 1 ITU= 1 0 0 0 0 0 1 1 1 1 1 1 0 0 1 0 -1 1 0 Eigenvalues --- 0.00001 0.00069 0.00247 0.00275 0.00692 Eigenvalues --- 0.02240 0.04930 0.05106 0.05527 0.05758 Eigenvalues --- 0.05862 0.05924 0.05971 0.06037 0.06136 Eigenvalues --- 0.07367 0.07777 0.09481 0.13597 0.14475 Eigenvalues --- 0.15448 0.15687 0.15874 0.15962 0.15986 Eigenvalues --- 0.16041 0.16385 0.16642 0.17043 0.17554 Eigenvalues --- 0.21129 0.25710 0.30697 0.31771 0.33068 Eigenvalues --- 0.33997 0.34614 0.34766 0.34803 0.34810 Eigenvalues --- 0.34825 0.34906 0.35073 0.35307 0.36903 Eigenvalues --- 0.37428 0.47615 0.50303 Eigenvalue 1 is 5.61D-06 Eigenvector: A32 D11 A31 D14 D12 1 0.31735 -0.29031 0.28933 -0.27052 -0.25444 D17 D10 D15 D13 D18 1 -0.25311 -0.24238 -0.23466 -0.22259 -0.21724 En-DIIS/RFO-DIIS IScMMF= 0 using points: 59 58 57 56 55 RFO step: Lambda=-2.25829079D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.82990 -0.02496 0.14189 0.09058 -0.03741 Iteration 1 RMS(Cart)= 0.00606806 RMS(Int)= 0.00012488 Iteration 2 RMS(Cart)= 0.00012865 RMS(Int)= 0.00000035 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06262 0.00001 -0.00003 0.00015 0.00012 2.06275 R2 2.05570 0.00003 0.00008 0.00029 0.00037 2.05608 R3 2.05996 -0.00001 -0.00003 -0.00018 -0.00022 2.05975 R4 2.89685 0.00001 0.00018 0.00101 0.00119 2.89804 R5 2.05548 0.00002 0.00006 -0.00017 -0.00011 2.05537 R6 2.06269 0.00002 -0.00002 0.00011 0.00009 2.06278 R7 2.05999 -0.00001 0.00000 -0.00024 -0.00024 2.05975 R8 2.89639 0.00002 0.00014 0.00152 0.00166 2.89806 R9 2.06234 0.00000 0.00001 -0.00024 -0.00023 2.06211 R10 2.06232 0.00001 0.00000 -0.00014 -0.00014 2.06218 R11 2.06100 0.00001 0.00005 -0.00033 -0.00028 2.06072 R12 2.87911 0.00002 0.00031 -0.00021 0.00010 2.87921 R13 2.90375 0.00008 0.00041 -0.00348 -0.00307 2.90068 R14 2.07073 0.00005 0.00036 -0.00066 -0.00029 2.07044 R15 2.07078 0.00006 0.00034 -0.00072 -0.00038 2.07040 R16 2.69186 0.00000 0.00024 0.00066 0.00090 2.69277 R17 1.87668 -0.00009 0.00000 -0.00081 -0.00081 1.87586 A1 1.93114 0.00006 0.00002 0.00152 0.00154 1.93268 A2 1.92922 0.00003 -0.00017 0.00020 0.00003 1.92925 A3 1.88910 -0.00004 0.00015 0.00005 0.00020 1.88930 A4 1.95256 0.00003 -0.00008 -0.00013 -0.00021 1.95235 A5 1.87000 -0.00008 0.00000 -0.00174 -0.00173 1.86826 A6 1.88928 0.00000 0.00009 0.00000 0.00009 1.88937 A7 1.93174 0.00004 -0.00008 0.00106 0.00098 1.93272 A8 1.95282 0.00003 0.00002 0.00002 0.00004 1.95286 A9 1.86849 -0.00006 0.00012 -0.00156 -0.00144 1.86706 A10 1.92936 0.00002 0.00001 0.00017 0.00017 1.92954 A11 1.88895 -0.00004 0.00003 0.00018 0.00022 1.88917 A12 1.88986 0.00000 -0.00009 0.00004 -0.00004 1.88982 A13 1.93144 0.00000 0.00024 -0.00094 -0.00070 1.93074 A14 1.92240 0.00001 0.00013 -0.00067 -0.00053 1.92187 A15 1.89870 -0.00001 -0.00013 0.00073 0.00060 1.89930 A16 1.92266 0.00000 0.00011 -0.00073 -0.00062 1.92204 A17 1.89808 0.00001 -0.00025 0.00102 0.00077 1.89885 A18 1.88973 -0.00001 -0.00013 0.00068 0.00055 1.89027 A19 1.90916 0.00000 0.00007 -0.00031 -0.00025 1.90892 A20 1.92555 0.00002 0.00029 -0.00076 -0.00047 1.92508 A21 1.89838 -0.00002 -0.00007 0.00049 0.00042 1.89880 A22 1.92661 -0.00001 0.00015 -0.00114 -0.00098 1.92563 A23 1.89828 0.00001 -0.00014 0.00047 0.00034 1.89862 A24 1.90540 0.00001 -0.00031 0.00129 0.00098 1.90638 A25 1.85591 0.00002 -0.00001 0.00203 0.00203 1.85793 A26 1.85644 0.00002 -0.00010 0.00242 0.00232 1.85876 A27 1.81018 -0.00004 -0.00052 -0.00108 -0.00160 1.80858 A28 1.93162 -0.00003 0.00040 -0.00434 -0.00394 1.92767 A29 1.99643 0.00000 0.00013 0.00055 0.00068 1.99711 A30 1.99743 0.00003 0.00000 0.00105 0.00106 1.99848 A31 4.04559 0.00002 -0.00650 -0.01931 -0.02581 4.01978 A32 2.16392 -0.00006 -0.00724 -0.01693 -0.02417 2.13975 D1 3.07210 0.00001 0.00102 -0.00200 -0.00098 3.07112 D2 0.94957 0.00001 0.00060 0.00010 0.00070 0.95027 D3 -1.13993 0.00000 0.00085 -0.00133 -0.00048 -1.14041 D4 -1.12803 0.00001 0.00113 -0.00113 -0.00001 -1.12803 D5 3.03262 0.00001 0.00071 0.00098 0.00168 3.03430 D6 0.94312 0.00000 0.00096 -0.00046 0.00050 0.94362 D7 0.98054 0.00000 0.00109 -0.00227 -0.00119 0.97935 D8 -1.14200 0.00000 0.00066 -0.00017 0.00050 -1.14150 D9 3.05169 -0.00001 0.00092 -0.00160 -0.00068 3.05101 D10 1.12696 -0.00002 -0.00144 -0.00449 -0.00593 1.12103 D11 -3.03432 0.00000 -0.00094 -0.00637 -0.00731 -3.04163 D12 -0.94425 0.00001 -0.00131 -0.00518 -0.00649 -0.95074 D13 -3.07337 -0.00002 -0.00146 -0.00399 -0.00545 -3.07882 D14 -0.95147 -0.00001 -0.00095 -0.00587 -0.00682 -0.95829 D15 1.13861 0.00000 -0.00133 -0.00468 -0.00600 1.13260 D16 -0.98138 -0.00001 -0.00148 -0.00366 -0.00514 -0.98652 D17 1.14052 0.00000 -0.00097 -0.00554 -0.00652 1.13400 D18 -3.05260 0.00001 -0.00135 -0.00435 -0.00570 -3.05829 D19 -3.13777 0.00000 0.00002 -0.00345 -0.00343 -3.14120 D20 1.03325 0.00000 -0.00036 -0.00181 -0.00217 1.03108 D21 -1.05252 -0.00001 -0.00009 -0.00251 -0.00259 -1.05511 D22 -1.03282 0.00000 0.00009 -0.00355 -0.00346 -1.03628 D23 3.13821 0.00000 -0.00029 -0.00191 -0.00220 3.13601 D24 1.05244 -0.00001 -0.00002 -0.00261 -0.00262 1.04981 D25 1.05628 0.00000 0.00000 -0.00346 -0.00345 1.05282 D26 -1.05589 0.00000 -0.00037 -0.00182 -0.00219 -1.05808 D27 3.14153 -0.00001 -0.00010 -0.00251 -0.00262 3.13891 D28 1.07533 0.00001 -0.00068 0.00206 0.00138 1.07671 D29 3.13486 0.00000 -0.00027 -0.00076 -0.00103 3.13382 D30 -1.03580 0.00002 -0.00057 0.00103 0.00046 -1.03535 D31 -3.12987 0.00000 -0.00072 0.00224 0.00152 -3.12836 D32 -1.07035 -0.00002 -0.00032 -0.00058 -0.00090 -1.07125 D33 1.04217 0.00001 -0.00061 0.00120 0.00059 1.04277 D34 -1.02666 0.00000 -0.00081 0.00192 0.00111 -1.02554 D35 1.03287 -0.00001 -0.00040 -0.00090 -0.00130 1.03157 D36 -3.13779 0.00001 -0.00069 0.00088 0.00019 -3.13761 Item Value Threshold Converged? Maximum Force 0.000088 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.035312 0.001800 NO RMS Displacement 0.006091 0.001200 NO Predicted change in Energy=-1.151430D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.396847 -2.891422 1.308755 2 1 0 4.487404 -2.937753 1.314918 3 1 0 3.055379 -1.859262 1.265725 4 1 0 2.986823 -3.419001 2.169905 5 6 0 1.360889 -3.623715 0.050716 6 1 0 1.016619 -2.592696 0.012339 7 1 0 1.025068 -4.176316 -0.828711 8 1 0 1.040087 -4.125558 0.963559 9 6 0 3.458598 -4.996845 -0.054274 10 1 0 3.086644 -5.466721 -0.966215 11 1 0 4.548264 -4.939568 -0.068302 12 1 0 3.123524 -5.556587 0.819554 13 7 0 2.893913 -3.584661 0.036617 14 6 0 3.356502 -2.775790 -1.183171 15 1 0 4.451928 -2.783946 -1.163618 16 1 0 2.985510 -3.306192 -2.067137 17 8 0 2.773010 -1.492428 -0.975806 18 1 0 2.998780 -0.869794 -1.715222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091558 0.000000 3 H 1.088028 1.793392 0.000000 4 H 1.089972 1.792860 1.804169 0.000000 5 C 2.502806 3.441489 2.731454 2.678906 0.000000 6 H 2.726796 3.723187 2.503087 3.036376 1.087655 7 H 3.441663 4.256402 3.725260 3.662473 1.091574 8 H 2.682642 3.663103 3.047754 2.396722 1.089974 9 C 2.508878 2.678244 3.427742 2.767515 2.509361 10 H 3.450199 3.682577 4.242203 3.746781 2.721956 11 H 2.723407 2.433981 3.673774 3.124067 3.450362 12 H 2.723440 2.993968 3.724771 2.532076 2.726534 13 N 1.533576 2.142839 2.124566 2.141727 1.533586 14 C 2.494934 2.746930 2.632070 3.434167 2.494780 15 H 2.690237 2.483557 2.950779 3.696242 3.425542 16 H 3.426059 3.718835 3.634070 4.238545 2.688032 17 O 2.750559 3.205546 2.288834 3.694983 2.755034 18 H 3.659218 3.959066 3.141385 4.646807 3.658593 6 7 8 9 10 6 H 0.000000 7 H 1.793122 0.000000 8 H 1.804172 1.793051 0.000000 9 C 3.427482 2.682367 2.764837 0.000000 10 H 3.674586 2.436011 3.116270 1.091223 0.000000 11 H 4.241088 3.684249 3.746286 1.091261 1.794568 12 H 3.724955 3.004237 2.531657 1.090487 1.788409 13 N 2.123397 2.142762 2.142069 1.523612 2.141253 14 C 2.633974 2.742754 3.434546 2.493575 2.713116 15 H 3.636041 3.714058 4.238568 2.667259 3.016662 16 H 2.951242 2.476722 3.693393 2.670906 2.426962 17 O 2.296067 3.206273 3.701018 3.687844 3.986660 18 H 3.143536 3.951522 4.648908 4.472441 4.658376 11 12 13 14 15 11 H 0.000000 12 H 1.788543 0.000000 13 N 2.140948 2.134057 0.000000 14 C 2.710196 3.434824 1.534974 0.000000 15 H 2.419855 3.658574 2.123469 1.095631 0.000000 16 H 3.017526 3.662829 2.124081 1.095608 1.799853 17 O 3.982193 4.456856 2.327457 1.424950 2.126514 18 H 4.655782 5.329791 3.232714 2.010936 2.465742 16 17 18 16 H 0.000000 17 O 2.127416 0.000000 18 H 2.461718 0.992664 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5034855 2.7010955 2.6985275 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 78 basis functions, 126 primitive gaussians, 78 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 283.7895451582 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not 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 and R2 ints in memory in canonical form, NReq=10579466. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -287.806326464 A.U. after 10 cycles Convg = 0.3134D-08 -V/T = 2.0095 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000213409 0.000118827 -0.000150491 2 1 -0.000053195 0.000035099 -0.000081514 3 1 0.000189390 -0.000123710 0.000048412 4 1 -0.000044031 -0.000083745 0.000009037 5 6 0.000274009 0.000197252 0.000043666 6 1 -0.000156960 0.000009984 -0.000108420 7 1 0.000077324 0.000064813 -0.000002957 8 1 0.000042413 -0.000024760 0.000083482 9 6 0.000100708 -0.000121810 -0.000084417 10 1 -0.000077124 0.000043972 -0.000118848 11 1 0.000072632 0.000110492 0.000016849 12 1 -0.000096563 0.000021008 0.000107073 13 7 -0.000132533 -0.000809420 0.000603185 14 6 0.000207949 0.000460005 -0.000178844 15 1 0.000214164 0.000097098 0.000289453 16 1 -0.000448186 -0.000085216 -0.000042969 17 8 0.000038886 -0.000217644 -0.000232833 18 1 0.000004525 0.000307756 -0.000199863 ------------------------------------------------------------------- Cartesian Forces: Max 0.000809420 RMS 0.000207759 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000767211 RMS 0.000160975 Search for a local minimum. Step number 60 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 21 22 23 24 25 26 27 28 29 30 20 31 33 34 32 35 36 38 37 39 40 43 42 45 46 47 49 48 51 52 53 50 54 55 56 57 58 59 60 DE= 4.76D-06 DEPred=-1.15D-06 R=-4.14D+00 Trust test=-4.14D+00 RLast= 4.17D-02 DXMaxT set to 5.00D-02 ITU= -1 1 0 -1 1 -1 0 0 -1 -1 0 -1 1 -1 -1 0 -1 -1 0 -1 ITU= 0 0 0 1 -1 0 -1 -1 0 0 0 0 0 0 0 0 1 -1 -1 -1 ITU= 1 1 0 0 0 0 0 1 1 1 1 1 1 0 0 1 0 -1 1 0 Eigenvalues --- 0.00001 0.00204 0.00263 0.00325 0.00801 Eigenvalues --- 0.04484 0.04964 0.05027 0.05388 0.05833 Eigenvalues --- 0.05918 0.05965 0.05983 0.06038 0.06156 Eigenvalues --- 0.06745 0.08467 0.12332 0.13469 0.14179 Eigenvalues --- 0.15211 0.15395 0.15757 0.15773 0.15978 Eigenvalues --- 0.16027 0.16190 0.16426 0.16750 0.17449 Eigenvalues --- 0.24274 0.27266 0.30769 0.32329 0.32976 Eigenvalues --- 0.33730 0.34619 0.34778 0.34791 0.34808 Eigenvalues --- 0.34821 0.34964 0.35200 0.35329 0.36972 Eigenvalues --- 0.37482 0.40326 0.58836 Eigenvalue 1 is 5.31D-06 Eigenvector: A32 A31 D12 D11 D10 1 0.67576 0.63406 -0.10432 -0.10241 -0.09810 D15 D14 D13 D18 D17 1 -0.09248 -0.09058 -0.08626 -0.08520 -0.08329 En-DIIS/RFO-DIIS IScMMF= 0 using points: 60 59 58 57 56 RFO step: Lambda=-4.46657080D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.07313 0.84558 -0.09187 0.16545 0.00771 Iteration 1 RMS(Cart)= 0.00365979 RMS(Int)= 0.00002402 Iteration 2 RMS(Cart)= 0.00002637 RMS(Int)= 0.00000056 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000056 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06275 -0.00006 -0.00016 -0.00006 -0.00022 2.06253 R2 2.05608 -0.00020 -0.00033 -0.00018 -0.00052 2.05556 R3 2.05975 0.00006 0.00019 0.00001 0.00020 2.05995 R4 2.89804 -0.00022 -0.00091 -0.00013 -0.00104 2.89700 R5 2.05537 0.00006 0.00012 -0.00016 -0.00003 2.05534 R6 2.06278 -0.00005 -0.00012 -0.00012 -0.00025 2.06253 R7 2.05975 0.00007 0.00024 0.00000 0.00024 2.05999 R8 2.89806 -0.00024 -0.00141 0.00077 -0.00063 2.89743 R9 2.06211 0.00011 0.00022 -0.00006 0.00015 2.06227 R10 2.06218 0.00008 0.00012 0.00000 0.00011 2.06230 R11 2.06072 0.00010 0.00029 -0.00011 0.00018 2.06090 R12 2.87921 -0.00004 0.00011 0.00000 0.00011 2.87932 R13 2.90068 0.00059 0.00309 -0.00035 0.00274 2.90342 R14 2.07044 0.00022 0.00054 0.00011 0.00065 2.07109 R15 2.07040 0.00023 0.00060 0.00016 0.00076 2.07116 R16 2.69277 0.00003 -0.00076 -0.00026 -0.00102 2.69174 R17 1.87586 0.00034 0.00076 0.00128 0.00204 1.87791 A1 1.93268 -0.00008 -0.00157 0.00026 -0.00130 1.93138 A2 1.92925 0.00008 -0.00018 0.00060 0.00042 1.92967 A3 1.88930 -0.00011 -0.00004 -0.00060 -0.00064 1.88866 A4 1.95235 0.00002 0.00016 0.00052 0.00068 1.95303 A5 1.86826 0.00018 0.00181 -0.00055 0.00126 1.86953 A6 1.88937 -0.00010 -0.00010 -0.00033 -0.00043 1.88894 A7 1.93272 -0.00009 -0.00110 -0.00043 -0.00153 1.93119 A8 1.95286 -0.00001 0.00002 0.00054 0.00056 1.95342 A9 1.86706 0.00025 0.00157 0.00065 0.00222 1.86927 A10 1.92954 0.00009 -0.00014 0.00046 0.00032 1.92985 A11 1.88917 -0.00014 -0.00015 -0.00074 -0.00089 1.88828 A12 1.88982 -0.00010 -0.00013 -0.00053 -0.00065 1.88916 A13 1.93074 0.00011 0.00084 -0.00002 0.00082 1.93156 A14 1.92187 0.00010 0.00059 0.00016 0.00075 1.92262 A15 1.89930 -0.00011 -0.00064 -0.00018 -0.00083 1.89847 A16 1.92204 0.00011 0.00067 0.00021 0.00088 1.92292 A17 1.89885 -0.00012 -0.00095 0.00010 -0.00085 1.89800 A18 1.89027 -0.00010 -0.00057 -0.00029 -0.00086 1.88941 A19 1.90892 -0.00002 0.00033 -0.00017 0.00015 1.90907 A20 1.92508 -0.00002 0.00062 0.00030 0.00091 1.92600 A21 1.89880 0.00007 -0.00032 -0.00028 -0.00059 1.89820 A22 1.92563 0.00007 0.00101 -0.00015 0.00086 1.92649 A23 1.89862 -0.00005 -0.00050 -0.00026 -0.00076 1.89786 A24 1.90638 -0.00005 -0.00118 0.00055 -0.00062 1.90576 A25 1.85793 -0.00028 -0.00166 -0.00043 -0.00209 1.85584 A26 1.85876 -0.00042 -0.00211 -0.00087 -0.00298 1.85578 A27 1.80858 0.00077 0.00089 0.00083 0.00172 1.81030 A28 1.92767 0.00035 0.00410 -0.00129 0.00281 1.93049 A29 1.99711 -0.00013 -0.00047 0.00132 0.00085 1.99795 A30 1.99848 -0.00029 -0.00129 0.00035 -0.00094 1.99754 A31 4.01978 -0.00009 0.01608 -0.02764 -0.01156 4.00822 A32 2.13975 0.00014 0.01298 -0.02740 -0.01442 2.12533 D1 3.07112 0.00003 0.00217 -0.00359 -0.00142 3.06970 D2 0.95027 -0.00003 0.00030 -0.00348 -0.00318 0.94709 D3 -1.14041 0.00000 0.00157 -0.00417 -0.00260 -1.14301 D4 -1.12803 -0.00002 0.00129 -0.00391 -0.00261 -1.13065 D5 3.03430 -0.00008 -0.00057 -0.00380 -0.00437 3.02993 D6 0.94362 -0.00005 0.00069 -0.00448 -0.00379 0.93983 D7 0.97935 0.00006 0.00246 -0.00378 -0.00132 0.97803 D8 -1.14150 0.00000 0.00060 -0.00367 -0.00308 -1.14458 D9 3.05101 0.00003 0.00186 -0.00436 -0.00250 3.04851 D10 1.12103 0.00006 0.00428 0.00339 0.00767 1.12870 D11 -3.04163 0.00007 0.00591 0.00355 0.00945 -3.03218 D12 -0.95074 0.00002 0.00476 0.00398 0.00874 -0.94200 D13 -3.07882 0.00003 0.00377 0.00284 0.00660 -3.07221 D14 -0.95829 0.00003 0.00539 0.00300 0.00839 -0.94990 D15 1.13260 -0.00002 0.00425 0.00343 0.00768 1.14028 D16 -0.98652 -0.00001 0.00344 0.00266 0.00610 -0.98042 D17 1.13400 0.00000 0.00507 0.00282 0.00789 1.14189 D18 -3.05829 -0.00005 0.00392 0.00325 0.00718 -3.05112 D19 -3.14120 0.00000 0.00360 0.00085 0.00445 -3.13675 D20 1.03108 0.00000 0.00213 0.00097 0.00310 1.03418 D21 -1.05511 0.00004 0.00286 0.00104 0.00390 -1.05122 D22 -1.03628 -0.00001 0.00367 0.00078 0.00445 -1.03182 D23 3.13601 -0.00001 0.00219 0.00090 0.00310 3.13910 D24 1.04981 0.00004 0.00293 0.00097 0.00389 1.05371 D25 1.05282 0.00000 0.00360 0.00093 0.00453 1.05735 D26 -1.05808 -0.00001 0.00212 0.00105 0.00317 -1.05491 D27 3.13891 0.00004 0.00286 0.00111 0.00397 -3.14031 D28 1.07671 -0.00002 -0.00195 0.00011 -0.00184 1.07487 D29 3.13382 0.00003 0.00093 -0.00201 -0.00108 3.13274 D30 -1.03535 -0.00011 -0.00108 -0.00160 -0.00269 -1.03803 D31 -3.12836 -0.00004 -0.00203 -0.00041 -0.00244 -3.13079 D32 -1.07125 0.00002 0.00085 -0.00253 -0.00168 -1.07292 D33 1.04277 -0.00013 -0.00116 -0.00212 -0.00328 1.03948 D34 -1.02554 -0.00001 -0.00181 -0.00042 -0.00222 -1.02777 D35 1.03157 0.00005 0.00107 -0.00253 -0.00146 1.03010 D36 -3.13761 -0.00010 -0.00094 -0.00213 -0.00307 -3.14067 Item Value Threshold Converged? Maximum Force 0.000767 0.000450 NO RMS Force 0.000161 0.000300 YES Maximum Displacement 0.012795 0.001800 NO RMS Displacement 0.003662 0.001200 NO Predicted change in Energy=-6.278350D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.396943 -2.892143 1.308988 2 1 0 4.487297 -2.940474 1.314922 3 1 0 3.058796 -1.859187 1.265784 4 1 0 2.985664 -3.418924 2.170163 5 6 0 1.360843 -3.623851 0.052004 6 1 0 1.014500 -2.593877 0.005568 7 1 0 1.025852 -4.182424 -0.823797 8 1 0 1.040605 -4.120003 0.968300 9 6 0 3.459034 -4.996995 -0.055628 10 1 0 3.089233 -5.463794 -0.970118 11 1 0 4.548722 -4.938338 -0.066510 12 1 0 3.121272 -5.558571 0.816105 13 7 0 2.893541 -3.585228 0.037616 14 6 0 3.355422 -2.774486 -1.183027 15 1 0 4.451151 -2.781641 -1.161081 16 1 0 2.983754 -3.307581 -2.065587 17 8 0 2.769455 -1.492394 -0.978519 18 1 0 3.003705 -0.868345 -1.715553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091441 0.000000 3 H 1.087754 1.792264 0.000000 4 H 1.090078 1.793113 1.804447 0.000000 5 C 2.502220 3.440448 2.733193 2.677431 0.000000 6 H 2.732014 3.727581 2.511387 3.041655 1.087637 7 H 3.440300 4.254193 3.727819 3.658906 1.091443 8 H 2.678812 3.659388 3.045141 2.391494 1.090100 9 C 2.509270 2.676754 3.428142 2.769212 2.509884 10 H 3.449985 3.680100 4.241860 3.748811 2.723500 11 H 2.721305 2.429730 3.670975 3.123215 3.450289 12 H 2.725576 2.994875 3.727138 2.535736 2.725088 13 N 1.533026 2.141793 2.124835 2.141005 1.533251 14 C 2.495137 2.747443 2.631052 3.434517 2.495008 15 H 2.687900 2.481355 2.946056 3.694721 3.425039 16 H 3.425065 3.717963 3.633389 4.237214 2.686644 17 O 2.754220 3.210575 2.292412 3.697629 2.754863 18 H 3.660361 3.959614 3.142161 4.648071 3.662794 6 7 8 9 10 6 H 0.000000 7 H 1.792053 0.000000 8 H 1.804604 1.793244 0.000000 9 C 3.428479 2.678429 2.768816 0.000000 10 H 3.673268 2.433281 3.124118 1.091305 0.000000 11 H 4.241747 3.681779 3.747984 1.091320 1.795194 12 H 3.726240 2.995637 2.534130 1.090582 1.789022 13 N 2.124758 2.141713 2.141385 1.523668 2.140755 14 C 2.631595 2.745583 3.434676 2.494256 2.710823 15 H 3.634129 3.715996 4.237605 2.667230 3.014172 16 H 2.945678 2.478058 3.693282 2.668323 2.420833 17 O 2.293809 3.209416 3.699102 3.689103 3.984263 18 H 3.145895 3.961092 4.650818 4.473078 4.656301 11 12 13 14 15 11 H 0.000000 12 H 1.789221 0.000000 13 N 2.140415 2.133540 0.000000 14 C 2.711610 3.435474 1.536426 0.000000 15 H 2.420527 3.659123 2.123387 1.095972 0.000000 16 H 3.017417 3.659237 2.123367 1.096011 1.802220 17 O 3.983979 4.458503 2.329781 1.424409 2.126873 18 H 4.655240 5.331166 3.235303 2.010140 2.462364 16 17 18 16 H 0.000000 17 O 2.126628 0.000000 18 H 2.464304 0.993745 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5033945 2.6996969 2.6967093 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 78 basis functions, 126 primitive gaussians, 78 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 283.7539630793 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 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 and R2 ints in memory in canonical form, NReq=10579466. SCF Done: E(UB3LYP) = -287.806330161 A.U. after 8 cycles Convg = 0.9403D-08 -V/T = 2.0096 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003872 -0.000151433 -0.000007153 2 1 0.000054143 -0.000021554 0.000031375 3 1 -0.000087221 0.000022055 -0.000008619 4 1 0.000044707 0.000049184 0.000024839 5 6 0.000124521 -0.000159251 0.000003977 6 1 0.000072032 0.000114992 0.000076255 7 1 -0.000032053 -0.000054415 -0.000044061 8 1 -0.000047835 0.000016568 -0.000036208 9 6 -0.000061938 0.000115253 0.000026250 10 1 -0.000008045 -0.000024256 -0.000013542 11 1 0.000012949 -0.000017172 0.000002849 12 1 0.000006607 -0.000044687 0.000023191 13 7 -0.000141292 0.000109394 0.000123511 14 6 0.000120890 -0.000468476 -0.000007242 15 1 -0.000039248 0.000118289 -0.000001519 16 1 -0.000036586 0.000109119 0.000007301 17 8 0.000283156 0.000420842 -0.000711400 18 1 -0.000268660 -0.000134453 0.000510197 ------------------------------------------------------------------- Cartesian Forces: Max 0.000711400 RMS 0.000170037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000526773 RMS 0.000096075 Search for a local minimum. Step number 61 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 21 22 23 24 25 26 27 28 29 30 20 31 33 34 32 35 36 38 37 39 40 43 42 45 46 47 49 48 51 52 53 50 54 55 56 57 58 59 60 61 DE= -3.70D-06 DEPred=-6.28D-06 R= 5.89D-01 SS= 1.41D+00 RLast= 3.48D-02 DXNew= 8.4090D-02 1.0444D-01 Trust test= 5.89D-01 RLast= 3.48D-02 DXMaxT set to 8.41D-02 ITU= 1 -1 1 0 -1 1 -1 0 0 -1 -1 0 -1 1 -1 -1 0 -1 -1 0 ITU= -1 0 0 0 1 -1 0 -1 -1 0 0 0 0 0 0 0 0 1 -1 -1 ITU= -1 1 1 0 0 0 0 0 1 1 1 1 1 1 0 0 1 0 -1 1 ITU= 0 Eigenvalues --- 0.00030 0.00155 0.00248 0.00318 0.00756 Eigenvalues --- 0.02664 0.04679 0.04973 0.05427 0.05846 Eigenvalues --- 0.05926 0.05932 0.05985 0.06028 0.06251 Eigenvalues --- 0.07614 0.09006 0.12172 0.12952 0.14383 Eigenvalues --- 0.15350 0.15512 0.15639 0.15970 0.16004 Eigenvalues --- 0.16069 0.16390 0.16506 0.16796 0.17881 Eigenvalues --- 0.24153 0.26792 0.30212 0.30960 0.32436 Eigenvalues --- 0.34124 0.34504 0.34749 0.34801 0.34809 Eigenvalues --- 0.34813 0.34884 0.35123 0.35333 0.36715 Eigenvalues --- 0.37300 0.44915 0.57370 En-DIIS/RFO-DIIS IScMMF= 0 using points: 61 60 59 58 57 RFO step: Lambda=-1.45030877D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.21156 0.08997 0.61305 0.05025 0.03516 Iteration 1 RMS(Cart)= 0.00425723 RMS(Int)= 0.00008209 Iteration 2 RMS(Cart)= 0.00009875 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06253 0.00005 0.00007 0.00006 0.00014 2.06266 R2 2.05556 0.00000 0.00017 0.00003 0.00020 2.05575 R3 2.05995 -0.00002 -0.00001 -0.00001 -0.00002 2.05993 R4 2.89700 -0.00003 0.00001 -0.00016 -0.00014 2.89686 R5 2.05534 0.00008 0.00016 0.00002 0.00017 2.05551 R6 2.06253 0.00007 0.00012 0.00008 0.00020 2.06273 R7 2.05999 -0.00002 -0.00002 -0.00003 -0.00004 2.05995 R8 2.89743 -0.00012 -0.00071 0.00005 -0.00066 2.89676 R9 2.06227 0.00002 0.00005 0.00002 0.00006 2.06233 R10 2.06230 0.00001 0.00001 0.00003 0.00004 2.06233 R11 2.06090 0.00004 0.00007 0.00003 0.00011 2.06101 R12 2.87932 -0.00005 -0.00011 0.00003 -0.00008 2.87924 R13 2.90342 0.00021 0.00003 0.00066 0.00069 2.90411 R14 2.07109 -0.00004 -0.00021 0.00001 -0.00020 2.07089 R15 2.07116 -0.00005 -0.00024 0.00002 -0.00022 2.07094 R16 2.69174 0.00028 0.00029 -0.00031 -0.00001 2.69173 R17 1.87791 -0.00053 -0.00101 -0.00036 -0.00137 1.87654 A1 1.93138 0.00004 -0.00010 0.00034 0.00024 1.93162 A2 1.92967 -0.00005 -0.00044 0.00016 -0.00029 1.92939 A3 1.88866 0.00003 0.00045 -0.00018 0.00028 1.88893 A4 1.95303 -0.00002 -0.00047 0.00009 -0.00038 1.95265 A5 1.86953 -0.00010 0.00031 -0.00053 -0.00023 1.86930 A6 1.88894 0.00010 0.00032 0.00009 0.00041 1.88935 A7 1.93119 0.00008 0.00053 0.00011 0.00064 1.93183 A8 1.95342 0.00000 -0.00055 0.00017 -0.00038 1.95303 A9 1.86927 -0.00017 -0.00074 -0.00027 -0.00101 1.86827 A10 1.92985 -0.00004 -0.00042 0.00017 -0.00025 1.92960 A11 1.88828 0.00003 0.00064 -0.00022 0.00042 1.88870 A12 1.88916 0.00010 0.00058 0.00001 0.00059 1.88975 A13 1.93156 -0.00001 -0.00012 -0.00002 -0.00014 1.93142 A14 1.92262 -0.00002 -0.00020 0.00000 -0.00020 1.92242 A15 1.89847 0.00001 0.00023 -0.00004 0.00019 1.89867 A16 1.92292 -0.00003 -0.00025 -0.00003 -0.00028 1.92264 A17 1.89800 0.00001 0.00006 0.00009 0.00015 1.89815 A18 1.88941 0.00004 0.00030 -0.00001 0.00029 1.88970 A19 1.90907 0.00001 0.00005 0.00008 0.00013 1.90920 A20 1.92600 -0.00004 -0.00039 0.00023 -0.00016 1.92584 A21 1.89820 0.00005 0.00021 -0.00021 0.00001 1.89821 A22 1.92649 0.00001 0.00007 0.00001 0.00009 1.92657 A23 1.89786 -0.00003 0.00032 -0.00011 0.00021 1.89807 A24 1.90576 -0.00001 -0.00025 -0.00002 -0.00027 1.90549 A25 1.85584 0.00008 0.00020 -0.00008 0.00012 1.85596 A26 1.85578 0.00004 0.00068 -0.00016 0.00053 1.85630 A27 1.81030 0.00025 -0.00028 0.00009 -0.00019 1.81012 A28 1.93049 -0.00001 0.00052 0.00028 0.00080 1.93129 A29 1.99795 -0.00013 -0.00101 -0.00018 -0.00118 1.99677 A30 1.99754 -0.00017 -0.00001 0.00001 0.00000 1.99754 A31 4.00822 -0.00021 0.02681 -0.00474 0.02207 4.03029 A32 2.12533 0.00028 0.02816 -0.00397 0.02419 2.14951 D1 3.06970 0.00000 0.00240 -0.00051 0.00189 3.07158 D2 0.94709 0.00001 0.00252 -0.00072 0.00180 0.94889 D3 -1.14301 0.00001 0.00293 -0.00071 0.00222 -1.14079 D4 -1.13065 0.00001 0.00269 -0.00050 0.00219 -1.12845 D5 3.02993 0.00002 0.00281 -0.00071 0.00210 3.03204 D6 0.93983 0.00002 0.00322 -0.00070 0.00252 0.94236 D7 0.97803 -0.00001 0.00248 -0.00065 0.00184 0.97987 D8 -1.14458 0.00000 0.00261 -0.00086 0.00175 -1.14283 D9 3.04851 0.00000 0.00302 -0.00085 0.00217 3.05068 D10 1.12870 0.00000 -0.00249 -0.00102 -0.00350 1.12519 D11 -3.03218 -0.00004 -0.00289 -0.00067 -0.00356 -3.03574 D12 -0.94200 -0.00006 -0.00296 -0.00075 -0.00371 -0.94571 D13 -3.07221 0.00001 -0.00192 -0.00115 -0.00308 -3.07529 D14 -0.94990 -0.00002 -0.00233 -0.00081 -0.00314 -0.95304 D15 1.14028 -0.00004 -0.00240 -0.00089 -0.00328 1.13699 D16 -0.98042 0.00004 -0.00174 -0.00107 -0.00280 -0.98322 D17 1.14189 0.00000 -0.00214 -0.00072 -0.00286 1.13903 D18 -3.05112 -0.00002 -0.00221 -0.00080 -0.00301 -3.05413 D19 -3.13675 -0.00001 -0.00104 -0.00037 -0.00142 -3.13816 D20 1.03418 -0.00001 -0.00090 -0.00063 -0.00153 1.03266 D21 -1.05122 0.00002 -0.00117 -0.00049 -0.00167 -1.05289 D22 -1.03182 -0.00001 -0.00102 -0.00036 -0.00138 -1.03320 D23 3.13910 -0.00001 -0.00087 -0.00062 -0.00149 3.13762 D24 1.05371 0.00002 -0.00115 -0.00048 -0.00163 1.05207 D25 1.05735 -0.00002 -0.00111 -0.00035 -0.00146 1.05589 D26 -1.05491 -0.00001 -0.00096 -0.00061 -0.00157 -1.05647 D27 -3.14031 0.00002 -0.00124 -0.00047 -0.00171 3.14117 D28 1.07487 -0.00005 0.00036 -0.00079 -0.00043 1.07444 D29 3.13274 -0.00001 0.00139 -0.00058 0.00081 3.13355 D30 -1.03803 -0.00006 0.00155 -0.00060 0.00095 -1.03708 D31 -3.13079 -0.00002 0.00072 -0.00088 -0.00015 -3.13095 D32 -1.07292 0.00003 0.00176 -0.00067 0.00109 -1.07184 D33 1.03948 -0.00002 0.00191 -0.00068 0.00123 1.04072 D34 -1.02777 -0.00002 0.00085 -0.00094 -0.00008 -1.02785 D35 1.03010 0.00002 0.00189 -0.00073 0.00116 1.03126 D36 -3.14067 -0.00003 0.00205 -0.00074 0.00130 -3.13937 Item Value Threshold Converged? Maximum Force 0.000527 0.000450 NO RMS Force 0.000096 0.000300 YES Maximum Displacement 0.028043 0.001800 NO RMS Displacement 0.004287 0.001200 NO Predicted change in Energy=-2.032128D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.397233 -2.893035 1.309996 2 1 0 4.487696 -2.940547 1.315977 3 1 0 3.058027 -1.860274 1.267816 4 1 0 2.986591 -3.420621 2.170968 5 6 0 1.361698 -3.622384 0.051196 6 1 0 1.017336 -2.591487 0.008497 7 1 0 1.026377 -4.177599 -0.826741 8 1 0 1.039727 -4.121080 0.965475 9 6 0 3.458521 -4.997262 -0.055186 10 1 0 3.087938 -5.464201 -0.969329 11 1 0 4.548273 -4.939540 -0.066705 12 1 0 3.121060 -5.558671 0.816840 13 7 0 2.894090 -3.585115 0.038066 14 6 0 3.358096 -2.774411 -1.182255 15 1 0 4.453694 -2.782452 -1.159250 16 1 0 2.986083 -3.305903 -2.065492 17 8 0 2.774484 -1.491372 -0.976998 18 1 0 2.988865 -0.872303 -1.723243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091514 0.000000 3 H 1.087857 1.792557 0.000000 4 H 1.090067 1.792986 1.804292 0.000000 5 C 2.501986 3.440413 2.731799 2.678511 0.000000 6 H 2.729238 3.724882 2.506986 3.040018 1.087730 7 H 3.440452 4.254676 3.726227 3.660835 1.091548 8 H 2.680415 3.661284 3.045683 2.394605 1.090077 9 C 2.509034 2.677568 3.428035 2.768443 2.509636 10 H 3.449910 3.681138 4.241933 3.748059 2.722805 11 H 2.721835 2.431348 3.672010 3.123002 3.450081 12 H 2.724902 2.995231 3.726324 2.534364 2.725945 13 N 1.532950 2.141986 2.124674 2.141234 1.532902 14 C 2.495380 2.746772 2.632211 3.435070 2.495208 15 H 2.688032 2.480504 2.947702 3.694591 3.425070 16 H 3.425409 3.717884 3.634001 4.238013 2.686849 17 O 2.753692 3.208261 2.292526 3.698199 2.755786 18 H 3.667515 3.970011 3.150763 4.653903 3.655031 6 7 8 9 10 6 H 0.000000 7 H 1.792612 0.000000 8 H 1.804428 1.793157 0.000000 9 C 3.428001 2.680012 2.767672 0.000000 10 H 3.673693 2.434278 3.121315 1.091339 0.000000 11 H 4.241052 3.682656 3.747688 1.091340 1.795153 12 H 3.726024 2.999402 2.533911 1.090637 1.788972 13 N 2.123765 2.141794 2.141497 1.523626 2.140884 14 C 2.632586 2.744492 3.435272 2.494280 2.711695 15 H 3.634372 3.715306 4.238107 2.667342 3.015483 16 H 2.947506 2.476854 3.693180 2.669312 2.422849 17 O 2.295435 3.208469 3.701073 3.689026 3.985183 18 H 3.137109 3.947158 4.645739 4.474179 4.654431 11 12 13 14 15 11 H 0.000000 12 H 1.789109 0.000000 13 N 2.140505 2.133759 0.000000 14 C 2.710859 3.435792 1.536791 0.000000 15 H 2.419841 3.658994 2.123723 1.095869 0.000000 16 H 3.017343 3.660741 2.124001 1.095895 1.802542 17 O 3.983068 4.458799 2.329898 1.424403 2.125994 18 H 4.660289 5.332124 3.235822 2.011719 2.472343 16 17 18 16 H 0.000000 17 O 2.126528 0.000000 18 H 2.457550 0.993020 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5036512 2.6996009 2.6964869 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 78 basis functions, 126 primitive gaussians, 78 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 283.7526803682 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not 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 and R2 ints in memory in canonical form, NReq=10579466. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -287.806331870 A.U. after 10 cycles Convg = 0.3290D-08 -V/T = 2.0095 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001525 0.000003458 0.000020407 2 1 -0.000004961 0.000000699 -0.000006942 3 1 0.000011224 -0.000006712 0.000002682 4 1 -0.000003135 -0.000002427 -0.000000712 5 6 0.000013993 -0.000002011 0.000009101 6 1 -0.000005863 0.000012418 -0.000004575 7 1 0.000004393 0.000006486 0.000000882 8 1 0.000004519 0.000001651 0.000003141 9 6 -0.000010834 0.000013465 0.000010948 10 1 -0.000005887 0.000003971 -0.000008303 11 1 0.000002703 0.000004955 -0.000000600 12 1 -0.000008928 0.000004382 0.000006076 13 7 0.000002762 -0.000028644 -0.000027191 14 6 0.000030599 -0.000059969 0.000009787 15 1 0.000009792 -0.000001633 -0.000008061 16 1 -0.000007852 0.000004148 -0.000008948 17 8 -0.000050272 0.000058763 -0.000004665 18 1 0.000016224 -0.000012999 0.000006973 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059969 RMS 0.000016663 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000052746 RMS 0.000009073 Search for a local minimum. Step number 62 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 21 22 23 24 25 26 27 28 29 30 20 31 33 34 32 35 36 38 37 39 40 43 42 45 46 47 49 48 51 52 53 50 54 55 56 57 58 59 60 61 62 DE= -1.71D-06 DEPred=-2.03D-06 R= 8.41D-01 SS= 1.41D+00 RLast= 3.52D-02 DXNew= 1.4142D-01 1.0572D-01 Trust test= 8.41D-01 RLast= 3.52D-02 DXMaxT set to 1.06D-01 ITU= 1 1 -1 1 0 -1 1 -1 0 0 -1 -1 0 -1 1 -1 -1 0 -1 -1 ITU= 0 -1 0 0 0 1 -1 0 -1 -1 0 0 0 0 0 0 0 0 1 -1 ITU= -1 -1 1 1 0 0 0 0 0 1 1 1 1 1 1 0 0 1 0 -1 ITU= 1 0 Eigenvalues --- 0.00068 0.00106 0.00238 0.00278 0.00822 Eigenvalues --- 0.02254 0.04457 0.04894 0.05112 0.05693 Eigenvalues --- 0.05846 0.05922 0.05976 0.06027 0.06074 Eigenvalues --- 0.07748 0.08965 0.12408 0.13897 0.14128 Eigenvalues --- 0.14968 0.15425 0.15707 0.15931 0.15983 Eigenvalues --- 0.16088 0.16303 0.16470 0.17917 0.18173 Eigenvalues --- 0.19621 0.26045 0.28674 0.31406 0.32358 Eigenvalues --- 0.33366 0.34404 0.34487 0.34791 0.34799 Eigenvalues --- 0.34810 0.34829 0.34999 0.35269 0.36046 Eigenvalues --- 0.37213 0.44998 0.56004 En-DIIS/RFO-DIIS IScMMF= 0 using points: 62 61 60 59 58 RFO step: Lambda=-1.92082596D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.09675 0.13211 0.01042 -0.28721 0.04793 Iteration 1 RMS(Cart)= 0.00199951 RMS(Int)= 0.00002173 Iteration 2 RMS(Cart)= 0.00002255 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06266 -0.00001 -0.00001 0.00003 0.00002 2.06268 R2 2.05575 0.00000 0.00000 -0.00006 -0.00006 2.05569 R3 2.05993 0.00000 -0.00001 0.00002 0.00000 2.05993 R4 2.89686 0.00001 0.00002 -0.00012 -0.00010 2.89676 R5 2.05551 0.00001 0.00001 -0.00002 -0.00001 2.05551 R6 2.06273 0.00000 -0.00002 0.00004 0.00002 2.06275 R7 2.05995 0.00000 -0.00001 0.00001 0.00000 2.05995 R8 2.89676 -0.00002 0.00014 -0.00004 0.00010 2.89686 R9 2.06233 0.00001 -0.00001 0.00002 0.00001 2.06234 R10 2.06233 0.00001 0.00000 0.00002 0.00002 2.06235 R11 2.06101 0.00000 -0.00001 0.00002 0.00001 2.06101 R12 2.87924 -0.00003 0.00004 -0.00012 -0.00008 2.87916 R13 2.90411 0.00000 -0.00004 0.00003 -0.00001 2.90410 R14 2.07089 0.00001 0.00009 -0.00011 -0.00002 2.07087 R15 2.07094 0.00001 0.00009 -0.00012 -0.00003 2.07091 R16 2.69173 0.00005 0.00005 0.00009 0.00014 2.69187 R17 1.87654 -0.00001 0.00016 -0.00028 -0.00013 1.87641 A1 1.93162 0.00000 0.00008 0.00001 0.00009 1.93171 A2 1.92939 0.00001 0.00004 0.00001 0.00005 1.92943 A3 1.88893 -0.00001 -0.00004 -0.00003 -0.00007 1.88886 A4 1.95265 0.00000 0.00002 0.00001 0.00003 1.95268 A5 1.86930 0.00001 -0.00012 0.00001 -0.00011 1.86919 A6 1.88935 -0.00001 0.00000 0.00000 0.00000 1.88935 A7 1.93183 0.00000 -0.00002 -0.00009 -0.00011 1.93173 A8 1.95303 0.00000 0.00004 0.00007 0.00011 1.95315 A9 1.86827 0.00001 0.00004 0.00007 0.00011 1.86838 A10 1.92960 0.00001 0.00005 0.00004 0.00010 1.92970 A11 1.88870 -0.00001 -0.00006 -0.00009 -0.00015 1.88855 A12 1.88975 -0.00001 -0.00006 -0.00002 -0.00008 1.88967 A13 1.93142 0.00001 0.00001 -0.00005 -0.00004 1.93139 A14 1.92242 0.00001 0.00003 -0.00003 -0.00001 1.92242 A15 1.89867 -0.00001 -0.00002 0.00001 0.00000 1.89866 A16 1.92264 0.00001 0.00002 -0.00004 -0.00002 1.92263 A17 1.89815 -0.00001 -0.00001 0.00008 0.00006 1.89821 A18 1.88970 -0.00001 -0.00003 0.00003 0.00000 1.88971 A19 1.90920 -0.00001 -0.00003 0.00009 0.00006 1.90926 A20 1.92584 0.00000 0.00006 -0.00005 0.00001 1.92585 A21 1.89821 0.00001 -0.00002 0.00021 0.00019 1.89840 A22 1.92657 0.00000 0.00000 -0.00010 -0.00010 1.92647 A23 1.89807 0.00000 -0.00008 -0.00005 -0.00012 1.89794 A24 1.90549 0.00000 0.00007 -0.00009 -0.00003 1.90546 A25 1.85596 0.00001 -0.00003 0.00029 0.00025 1.85622 A26 1.85630 0.00001 -0.00012 0.00002 -0.00010 1.85621 A27 1.81012 0.00000 0.00005 -0.00008 -0.00003 1.81009 A28 1.93129 0.00000 -0.00029 0.00039 0.00009 1.93138 A29 1.99677 0.00000 0.00031 -0.00017 0.00014 1.99691 A30 1.99754 -0.00001 0.00007 -0.00041 -0.00034 1.99720 A31 4.03029 -0.00001 -0.00576 -0.00602 -0.01179 4.01850 A32 2.14951 -0.00002 -0.00544 -0.00525 -0.01069 2.13883 D1 3.07158 0.00000 -0.00016 0.00005 -0.00011 3.07148 D2 0.94889 0.00000 -0.00018 0.00016 -0.00003 0.94886 D3 -1.14079 0.00000 -0.00029 0.00017 -0.00012 -1.14091 D4 -1.12845 0.00000 -0.00015 0.00005 -0.00010 -1.12855 D5 3.03204 0.00000 -0.00017 0.00015 -0.00002 3.03202 D6 0.94236 0.00000 -0.00028 0.00017 -0.00011 0.94225 D7 0.97987 0.00000 -0.00019 0.00006 -0.00013 0.97974 D8 -1.14283 0.00000 -0.00021 0.00016 -0.00004 -1.14287 D9 3.05068 0.00000 -0.00031 0.00018 -0.00013 3.05055 D10 1.12519 0.00001 -0.00023 0.00036 0.00013 1.12532 D11 -3.03574 0.00000 -0.00018 0.00029 0.00011 -3.03563 D12 -0.94571 0.00000 -0.00014 0.00008 -0.00006 -0.94577 D13 -3.07529 0.00000 -0.00027 0.00025 -0.00001 -3.07530 D14 -0.95304 0.00000 -0.00021 0.00018 -0.00003 -0.95307 D15 1.13699 0.00000 -0.00018 -0.00003 -0.00020 1.13679 D16 -0.98322 0.00000 -0.00027 0.00025 -0.00002 -0.98325 D17 1.13903 0.00000 -0.00021 0.00017 -0.00004 1.13899 D18 -3.05413 0.00000 -0.00018 -0.00003 -0.00021 -3.05434 D19 -3.13816 0.00000 0.00005 0.00015 0.00020 -3.13796 D20 1.03266 0.00000 0.00004 0.00014 0.00019 1.03284 D21 -1.05289 0.00001 0.00010 0.00032 0.00042 -1.05247 D22 -1.03320 -0.00001 0.00004 0.00015 0.00019 -1.03301 D23 3.13762 0.00000 0.00004 0.00014 0.00018 3.13779 D24 1.05207 0.00000 0.00009 0.00032 0.00041 1.05248 D25 1.05589 0.00000 0.00004 0.00017 0.00021 1.05610 D26 -1.05647 0.00000 0.00004 0.00016 0.00019 -1.05628 D27 3.14117 0.00000 0.00009 0.00033 0.00043 -3.14159 D28 1.07444 0.00000 -0.00012 -0.00053 -0.00065 1.07379 D29 3.13355 0.00001 -0.00053 0.00006 -0.00047 3.13308 D30 -1.03708 0.00000 -0.00048 -0.00043 -0.00091 -1.03799 D31 -3.13095 0.00000 -0.00022 -0.00033 -0.00055 -3.13149 D32 -1.07184 0.00000 -0.00063 0.00027 -0.00036 -1.07220 D33 1.04072 -0.00001 -0.00058 -0.00023 -0.00081 1.03991 D34 -1.02785 0.00000 -0.00022 -0.00054 -0.00076 -1.02861 D35 1.03126 0.00001 -0.00064 0.00006 -0.00058 1.03068 D36 -3.13937 0.00000 -0.00058 -0.00044 -0.00102 -3.14039 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.013366 0.001800 NO RMS Displacement 0.002003 0.001200 NO Predicted change in Energy=-1.608708D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.397089 -2.892606 1.309495 2 1 0 4.487573 -2.939857 1.315127 3 1 0 3.057540 -1.860004 1.267012 4 1 0 2.986811 -3.420046 2.170733 5 6 0 1.361381 -3.623031 0.051496 6 1 0 1.016491 -2.592327 0.008500 7 1 0 1.026188 -4.178613 -0.826273 8 1 0 1.039932 -4.121657 0.965996 9 6 0 3.458604 -4.997137 -0.055085 10 1 0 3.088055 -5.464361 -0.969102 11 1 0 4.548353 -4.939183 -0.066742 12 1 0 3.121381 -5.558473 0.817085 13 7 0 2.893806 -3.585166 0.037943 14 6 0 3.356985 -2.774788 -1.182901 15 1 0 4.452585 -2.781682 -1.160212 16 1 0 2.985175 -3.307109 -2.065706 17 8 0 2.771902 -1.492199 -0.978510 18 1 0 2.995938 -0.870017 -1.719222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091522 0.000000 3 H 1.087827 1.792594 0.000000 4 H 1.090069 1.793023 1.804286 0.000000 5 C 2.502037 3.440432 2.731795 2.678506 0.000000 6 H 2.729470 3.725113 2.507197 3.040154 1.087727 7 H 3.440420 4.254562 3.726149 3.660808 1.091560 8 H 2.680437 3.661253 3.045723 2.394574 1.090077 9 C 2.508966 2.677435 3.427885 2.768406 2.509556 10 H 3.449845 3.680961 4.241760 3.748071 2.722778 11 H 2.721748 2.431164 3.671888 3.122897 3.450076 12 H 2.724945 2.995276 3.726283 2.534431 2.725741 13 N 1.532898 2.141896 2.124525 2.141193 1.532953 14 C 2.495502 2.746929 2.632219 3.435149 2.495133 15 H 2.688091 2.480634 2.947381 3.694753 3.425149 16 H 3.425415 3.717809 3.634055 4.237944 2.686830 17 O 2.754445 3.209363 2.293303 3.698718 2.755164 18 H 3.664003 3.964402 3.146659 4.651288 3.658730 6 7 8 9 10 6 H 0.000000 7 H 1.792553 0.000000 8 H 1.804494 1.793227 0.000000 9 C 3.427984 2.679806 2.767498 0.000000 10 H 3.673645 2.434100 3.121260 1.091344 0.000000 11 H 4.241161 3.682526 3.747520 1.091351 1.795142 12 H 3.725909 2.999079 2.533583 1.090641 1.788975 13 N 2.123890 2.141739 2.141483 1.523586 2.140852 14 C 2.632612 2.744180 3.435193 2.494219 2.711427 15 H 3.634348 3.715256 4.238218 2.667873 3.015830 16 H 2.947704 2.476559 3.693057 2.668880 2.422160 17 O 2.294764 3.207416 3.700658 3.689019 3.984735 18 H 3.141590 3.952731 4.648603 4.473983 4.656088 11 12 13 14 15 11 H 0.000000 12 H 1.789111 0.000000 13 N 2.140525 2.133728 0.000000 14 C 2.711046 3.435747 1.536785 0.000000 15 H 2.420673 3.659560 2.123901 1.095856 0.000000 16 H 3.017125 3.660283 2.123912 1.095879 1.802577 17 O 3.983565 4.458798 2.329924 1.424477 2.126141 18 H 4.658196 5.331998 3.235752 2.011504 2.467544 16 17 18 16 H 0.000000 17 O 2.126354 0.000000 18 H 2.461622 0.992953 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5036800 2.6995695 2.6965034 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 78 basis functions, 126 primitive gaussians, 78 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 283.7529207099 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 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 and R2 ints in memory in canonical form, NReq=10579466. SCF Done: E(UB3LYP) = -287.806332081 A.U. after 8 cycles Convg = 0.4051D-08 -V/T = 2.0095 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006231 -0.000010371 0.000003530 2 1 -0.000008754 0.000003257 0.000006314 3 1 0.000005410 0.000011328 0.000005970 4 1 0.000003283 0.000003730 0.000000411 5 6 0.000023582 -0.000007965 -0.000013361 6 1 -0.000008336 0.000016757 0.000001760 7 1 -0.000004058 0.000009567 0.000014352 8 1 -0.000002386 0.000003359 0.000000944 9 6 -0.000000990 -0.000013393 0.000006153 10 1 -0.000005681 0.000004570 -0.000003613 11 1 -0.000002828 0.000009076 0.000000953 12 1 -0.000008445 0.000003788 0.000003193 13 7 0.000017254 -0.000022132 -0.000039416 14 6 -0.000004671 -0.000027206 0.000036711 15 1 0.000014623 -0.000016963 -0.000003290 16 1 -0.000002753 -0.000007541 -0.000014477 17 8 -0.000031740 -0.000010505 0.000026057 18 1 0.000010259 0.000050643 -0.000032191 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050643 RMS 0.000015634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000057353 RMS 0.000011052 Search for a local minimum. Step number 63 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 21 22 23 24 25 26 27 28 29 30 20 31 33 34 32 35 36 38 37 39 40 43 42 45 46 47 49 48 51 52 53 50 54 55 56 57 58 59 60 61 62 63 DE= -2.10D-07 DEPred=-1.61D-07 R= 1.31D+00 Trust test= 1.31D+00 RLast= 1.61D-02 DXMaxT set to 1.06D-01 ITU= 0 1 1 -1 1 0 -1 1 -1 0 0 -1 -1 0 -1 1 -1 -1 0 -1 ITU= -1 0 -1 0 0 0 1 -1 0 -1 -1 0 0 0 0 0 0 0 0 1 ITU= -1 -1 -1 1 1 0 0 0 0 0 1 1 1 1 1 1 0 0 1 0 ITU= -1 1 0 Eigenvalues --- 0.00048 0.00124 0.00187 0.00266 0.00795 Eigenvalues --- 0.02447 0.03118 0.04769 0.05016 0.05694 Eigenvalues --- 0.05840 0.05922 0.05976 0.06005 0.06037 Eigenvalues --- 0.07137 0.08581 0.11028 0.13738 0.14339 Eigenvalues --- 0.14964 0.15272 0.15603 0.15864 0.15964 Eigenvalues --- 0.16004 0.16254 0.16483 0.17178 0.18022 Eigenvalues --- 0.19317 0.26348 0.27590 0.31190 0.32321 Eigenvalues --- 0.33227 0.34312 0.34571 0.34786 0.34796 Eigenvalues --- 0.34809 0.34828 0.34978 0.35508 0.36578 Eigenvalues --- 0.37177 0.49115 0.53298 En-DIIS/RFO-DIIS IScMMF= 0 using points: 63 62 61 60 59 RFO step: Lambda=-2.31084544D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.30694 -0.27408 0.05685 0.00018 -0.08989 Iteration 1 RMS(Cart)= 0.00199133 RMS(Int)= 0.00001504 Iteration 2 RMS(Cart)= 0.00001565 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06268 -0.00001 0.00000 -0.00017 -0.00017 2.06251 R2 2.05569 0.00001 -0.00002 0.00022 0.00019 2.05589 R3 2.05993 0.00000 0.00000 -0.00001 -0.00001 2.05993 R4 2.89676 0.00002 -0.00002 0.00047 0.00045 2.89721 R5 2.05551 0.00002 -0.00001 0.00020 0.00019 2.05570 R6 2.06275 -0.00001 0.00000 -0.00022 -0.00022 2.06253 R7 2.05995 0.00000 0.00000 0.00003 0.00002 2.05997 R8 2.89686 -0.00001 0.00010 -0.00029 -0.00019 2.89667 R9 2.06234 0.00000 0.00000 0.00004 0.00004 2.06238 R10 2.06235 0.00000 0.00001 0.00002 0.00003 2.06238 R11 2.06101 0.00000 0.00000 0.00003 0.00002 2.06104 R12 2.87916 -0.00001 -0.00001 -0.00049 -0.00050 2.87866 R13 2.90410 -0.00002 -0.00001 0.00012 0.00011 2.90421 R14 2.07087 0.00001 0.00002 0.00017 0.00018 2.07105 R15 2.07091 0.00002 0.00002 0.00017 0.00019 2.07110 R16 2.69187 0.00005 0.00003 0.00039 0.00042 2.69230 R17 1.87641 0.00006 0.00003 -0.00002 0.00000 1.87641 A1 1.93171 -0.00001 0.00006 0.00017 0.00023 1.93194 A2 1.92943 -0.00001 0.00005 0.00004 0.00008 1.92952 A3 1.88886 0.00001 -0.00005 0.00024 0.00019 1.88905 A4 1.95268 -0.00001 0.00004 -0.00021 -0.00017 1.95252 A5 1.86919 0.00001 -0.00008 -0.00021 -0.00029 1.86890 A6 1.88935 0.00000 -0.00002 -0.00003 -0.00005 1.88931 A7 1.93173 -0.00001 -0.00006 -0.00004 -0.00010 1.93162 A8 1.95315 0.00000 0.00008 -0.00002 0.00005 1.95320 A9 1.86838 0.00001 0.00007 0.00029 0.00036 1.86874 A10 1.92970 0.00000 0.00007 -0.00009 -0.00003 1.92967 A11 1.88855 0.00001 -0.00009 0.00015 0.00006 1.88861 A12 1.88967 0.00000 -0.00007 -0.00027 -0.00034 1.88933 A13 1.93139 0.00001 -0.00001 0.00026 0.00025 1.93164 A14 1.92242 0.00001 0.00001 0.00030 0.00031 1.92273 A15 1.89866 -0.00001 -0.00001 -0.00027 -0.00028 1.89838 A16 1.92263 0.00001 0.00001 0.00032 0.00032 1.92295 A17 1.89821 -0.00001 0.00002 -0.00036 -0.00034 1.89787 A18 1.88971 -0.00001 -0.00002 -0.00027 -0.00029 1.88941 A19 1.90926 -0.00001 0.00001 -0.00066 -0.00064 1.90861 A20 1.92585 0.00000 0.00004 0.00029 0.00033 1.92618 A21 1.89840 0.00001 0.00004 -0.00021 -0.00017 1.89824 A22 1.92647 0.00001 -0.00004 0.00026 0.00022 1.92670 A23 1.89794 -0.00001 -0.00007 -0.00007 -0.00014 1.89780 A24 1.90546 0.00000 0.00002 0.00037 0.00039 1.90585 A25 1.85622 -0.00001 0.00008 0.00015 0.00022 1.85644 A26 1.85621 0.00000 -0.00007 0.00040 0.00033 1.85654 A27 1.81009 0.00000 0.00000 -0.00018 -0.00018 1.80990 A28 1.93138 0.00000 -0.00005 -0.00008 -0.00013 1.93126 A29 1.99691 0.00001 0.00014 0.00002 0.00016 1.99707 A30 1.99720 0.00000 -0.00009 -0.00024 -0.00033 1.99687 A31 4.01850 -0.00002 -0.00625 -0.00365 -0.00990 4.00861 A32 2.13883 0.00002 -0.00595 -0.00221 -0.00816 2.13066 D1 3.07148 0.00000 -0.00019 0.00030 0.00011 3.07159 D2 0.94886 0.00000 -0.00017 0.00021 0.00004 0.94890 D3 -1.14091 0.00000 -0.00024 -0.00029 -0.00053 -1.14144 D4 -1.12855 0.00000 -0.00019 0.00051 0.00032 -1.12823 D5 3.03202 0.00000 -0.00018 0.00043 0.00025 3.03227 D6 0.94225 0.00000 -0.00024 -0.00008 -0.00032 0.94193 D7 0.97974 0.00000 -0.00020 0.00013 -0.00007 0.97967 D8 -1.14287 0.00000 -0.00019 0.00005 -0.00014 -1.14301 D9 3.05055 0.00000 -0.00025 -0.00046 -0.00071 3.04984 D10 1.12532 0.00000 0.00008 -0.00075 -0.00067 1.12465 D11 -3.03563 0.00000 0.00011 -0.00065 -0.00054 -3.03617 D12 -0.94577 0.00000 0.00006 -0.00008 -0.00002 -0.94579 D13 -3.07530 0.00000 0.00000 -0.00056 -0.00056 -3.07587 D14 -0.95307 0.00000 0.00003 -0.00046 -0.00043 -0.95350 D15 1.13679 0.00000 -0.00002 0.00011 0.00009 1.13688 D16 -0.98325 0.00000 -0.00001 -0.00074 -0.00076 -0.98400 D17 1.13899 0.00000 0.00002 -0.00064 -0.00062 1.13836 D18 -3.05434 0.00000 -0.00003 -0.00007 -0.00010 -3.05444 D19 -3.13796 0.00000 0.00011 0.00219 0.00230 -3.13566 D20 1.03284 0.00000 0.00009 0.00265 0.00274 1.03558 D21 -1.05247 0.00000 0.00019 0.00235 0.00254 -1.04993 D22 -1.03301 0.00000 0.00010 0.00213 0.00223 -1.03078 D23 3.13779 0.00000 0.00009 0.00259 0.00268 3.14047 D24 1.05248 0.00000 0.00019 0.00229 0.00247 1.05496 D25 1.05610 0.00000 0.00011 0.00215 0.00226 1.05836 D26 -1.05628 0.00000 0.00010 0.00261 0.00270 -1.05358 D27 -3.14159 0.00000 0.00020 0.00230 0.00250 -3.13909 D28 1.07379 0.00001 -0.00026 0.00038 0.00013 1.07392 D29 3.13308 0.00000 -0.00031 0.00056 0.00025 3.13333 D30 -1.03799 0.00000 -0.00045 0.00038 -0.00007 -1.03806 D31 -3.13149 0.00000 -0.00025 -0.00057 -0.00082 -3.13232 D32 -1.07220 -0.00001 -0.00031 -0.00039 -0.00070 -1.07290 D33 1.03991 -0.00001 -0.00045 -0.00057 -0.00102 1.03889 D34 -1.02861 0.00001 -0.00034 -0.00007 -0.00040 -1.02902 D35 1.03068 0.00000 -0.00039 0.00011 -0.00028 1.03040 D36 -3.14039 0.00000 -0.00053 -0.00007 -0.00060 -3.14099 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.011008 0.001800 NO RMS Displacement 0.001993 0.001200 NO Predicted change in Energy=-1.200756D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.397006 -2.892058 1.308760 2 1 0 4.487422 -2.938784 1.314474 3 1 0 3.056705 -1.859629 1.265460 4 1 0 2.986859 -3.419007 2.170356 5 6 0 1.361441 -3.623580 0.052075 6 1 0 1.016136 -2.592900 0.009274 7 1 0 1.025639 -4.179213 -0.825285 8 1 0 1.040931 -4.122296 0.966870 9 6 0 3.458697 -4.997411 -0.055032 10 1 0 3.089758 -5.463998 -0.970049 11 1 0 4.548456 -4.939030 -0.064619 12 1 0 3.119699 -5.558886 0.816376 13 7 0 2.893759 -3.585748 0.037524 14 6 0 3.355968 -2.775379 -1.183768 15 1 0 4.451682 -2.781351 -1.161647 16 1 0 2.984247 -3.307962 -2.066576 17 8 0 2.769622 -1.493106 -0.979445 18 1 0 3.001763 -0.867917 -1.715113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091431 0.000000 3 H 1.087929 1.792744 0.000000 4 H 1.090066 1.792996 1.804266 0.000000 5 C 2.501582 3.440110 2.730888 2.677863 0.000000 6 H 2.728864 3.724649 2.505915 3.039157 1.087827 7 H 3.440102 4.254548 3.725174 3.660350 1.091445 8 H 2.679825 3.660577 3.045023 2.393664 1.090089 9 C 2.509233 2.678016 3.427970 2.768816 2.509455 10 H 3.449964 3.680926 4.241471 3.748962 2.723776 11 H 2.720680 2.430351 3.671122 3.121564 3.449796 12 H 2.726044 2.997282 3.726949 2.535742 2.724158 13 N 1.533136 2.142178 2.124586 2.141365 1.532854 14 C 2.495595 2.747382 2.631896 3.435207 2.494974 15 H 2.688402 2.481379 2.947266 3.695207 3.425209 16 H 3.425820 3.718512 3.633921 4.238388 2.687340 17 O 2.754371 3.209812 2.292674 3.698315 2.754256 18 H 3.660215 3.959050 3.141708 4.648135 3.661597 6 7 8 9 10 6 H 0.000000 7 H 1.792476 0.000000 8 H 1.804620 1.793124 0.000000 9 C 3.428106 2.680020 2.766894 0.000000 10 H 3.674532 2.435615 3.122421 1.091364 0.000000 11 H 4.241116 3.683229 3.746165 1.091364 1.795326 12 H 3.724709 2.997272 2.531347 1.090654 1.789194 13 N 2.124149 2.141615 2.141154 1.523323 2.140430 14 C 2.632767 2.744029 3.434942 2.494398 2.710206 15 H 3.634493 3.715498 4.238153 2.668621 3.014654 16 H 2.948547 2.477100 3.693428 2.669391 2.421156 17 O 2.293867 3.206309 3.699886 3.689108 3.983788 18 H 3.145122 3.957467 4.650686 4.474079 4.656912 11 12 13 14 15 11 H 0.000000 12 H 1.789335 0.000000 13 N 2.140053 2.133292 0.000000 14 C 2.712177 3.435740 1.536844 0.000000 15 H 2.422480 3.660799 2.124191 1.095953 0.000000 16 H 3.019100 3.660112 2.124286 1.095980 1.802660 17 O 3.984413 4.458486 2.329976 1.424702 2.126523 18 H 4.657290 5.331748 3.235739 2.011517 2.463701 16 17 18 16 H 0.000000 17 O 2.126411 0.000000 18 H 2.465290 0.992955 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5041191 2.6999124 2.6964597 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 78 basis functions, 126 primitive gaussians, 78 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 283.7558293449 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 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 and R2 ints in memory in canonical form, NReq=10579466. SCF Done: E(UB3LYP) = -287.806331820 A.U. after 8 cycles Convg = 0.4065D-08 -V/T = 2.0096 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000092132 -0.000000785 -0.000045308 2 1 0.000046715 -0.000002944 -0.000006930 3 1 0.000048552 -0.000060441 0.000004351 4 1 0.000012838 -0.000012676 -0.000001519 5 6 -0.000044955 0.000006454 0.000027605 6 1 0.000031938 -0.000049175 0.000005777 7 1 -0.000028888 -0.000032343 -0.000051464 8 1 -0.000032316 0.000015133 -0.000008300 9 6 0.000015665 0.000002556 -0.000004556 10 1 0.000012621 -0.000037948 0.000027950 11 1 -0.000015121 -0.000051328 -0.000010549 12 1 0.000031664 -0.000032619 -0.000022133 13 7 0.000017624 0.000284186 0.000036474 14 6 0.000014019 0.000028017 0.000025689 15 1 -0.000049970 -0.000015542 0.000010146 16 1 -0.000004872 -0.000000216 0.000069530 17 8 0.000035452 -0.000107659 -0.000018983 18 1 0.000001166 0.000067331 -0.000037781 ------------------------------------------------------------------- Cartesian Forces: Max 0.000284186 RMS 0.000052775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000128106 RMS 0.000036106 Search for a local minimum. Step number 64 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 21 22 23 24 25 26 27 28 29 30 20 31 33 34 32 35 36 38 37 39 40 43 42 45 46 47 49 48 51 52 53 50 54 55 56 57 58 59 60 61 62 63 64 DE= 2.61D-07 DEPred=-1.20D-07 R=-2.17D+00 Trust test=-2.17D+00 RLast= 1.52D-02 DXMaxT set to 5.29D-02 ITU= -1 0 1 1 -1 1 0 -1 1 -1 0 0 -1 -1 0 -1 1 -1 -1 0 ITU= -1 -1 0 -1 0 0 0 1 -1 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 1 -1 -1 -1 1 1 0 0 0 0 0 1 1 1 1 1 1 0 0 1 ITU= 0 -1 1 0 Eigenvalues --- 0.00001 0.00096 0.00240 0.00323 0.00726 Eigenvalues --- 0.01769 0.04428 0.04923 0.05669 0.05781 Eigenvalues --- 0.05865 0.05925 0.05950 0.06001 0.06081 Eigenvalues --- 0.06787 0.08408 0.11317 0.13750 0.14361 Eigenvalues --- 0.15178 0.15431 0.15630 0.15868 0.15969 Eigenvalues --- 0.16015 0.16256 0.16696 0.17179 0.18190 Eigenvalues --- 0.20712 0.27879 0.29096 0.30551 0.31944 Eigenvalues --- 0.33344 0.34088 0.34588 0.34775 0.34789 Eigenvalues --- 0.34812 0.34836 0.35032 0.35183 0.35750 Eigenvalues --- 0.37179 0.46568 0.54039 Eigenvalue 1 is 1.21D-05 Eigenvector: A31 A32 D9 D3 D8 1 0.68043 0.52191 0.16212 0.15594 0.15076 D2 D7 D1 D6 D5 1 0.14458 0.14028 0.13411 0.13188 0.12051 En-DIIS/RFO-DIIS IScMMF= 0 using points: 64 63 62 61 60 RFO step: Lambda=-2.45753031D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.17332 1.26113 -0.42438 0.00285 -0.01292 Iteration 1 RMS(Cart)= 0.00110483 RMS(Int)= 0.00000305 Iteration 2 RMS(Cart)= 0.00000336 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06251 0.00005 0.00015 -0.00002 0.00013 2.06264 R2 2.05589 -0.00008 -0.00019 0.00009 -0.00010 2.05579 R3 2.05993 0.00000 0.00001 0.00000 0.00001 2.05994 R4 2.89721 -0.00007 -0.00043 -0.00007 -0.00050 2.89671 R5 2.05570 -0.00006 -0.00016 -0.00006 -0.00022 2.05548 R6 2.06253 0.00007 0.00019 -0.00007 0.00012 2.06265 R7 2.05997 0.00000 -0.00002 0.00001 -0.00001 2.05996 R8 2.89667 0.00007 0.00018 0.00004 0.00022 2.89689 R9 2.06238 -0.00001 -0.00002 -0.00005 -0.00007 2.06230 R10 2.06238 -0.00002 -0.00001 -0.00002 -0.00003 2.06235 R11 2.06104 -0.00001 -0.00001 -0.00004 -0.00006 2.06098 R12 2.87866 0.00013 0.00038 -0.00018 0.00020 2.87886 R13 2.90421 -0.00005 -0.00005 0.00008 0.00002 2.90424 R14 2.07105 -0.00005 -0.00016 -0.00016 -0.00032 2.07073 R15 2.07110 -0.00005 -0.00016 -0.00016 -0.00032 2.07078 R16 2.69230 -0.00005 -0.00030 -0.00084 -0.00115 2.69115 R17 1.87641 0.00007 -0.00004 -0.00008 -0.00012 1.87629 A1 1.93194 -0.00001 -0.00016 0.00038 0.00022 1.93216 A2 1.92952 0.00000 -0.00004 -0.00006 -0.00010 1.92941 A3 1.88905 -0.00002 -0.00019 0.00017 -0.00002 1.88903 A4 1.95252 0.00001 0.00015 -0.00016 -0.00001 1.95251 A5 1.86890 0.00002 0.00021 -0.00041 -0.00020 1.86869 A6 1.88931 0.00000 0.00004 0.00007 0.00011 1.88942 A7 1.93162 0.00000 0.00003 0.00012 0.00015 1.93177 A8 1.95320 -0.00001 0.00001 -0.00015 -0.00015 1.95306 A9 1.86874 -0.00003 -0.00023 0.00001 -0.00022 1.86852 A10 1.92967 -0.00002 0.00007 -0.00012 -0.00005 1.92962 A11 1.88861 0.00001 -0.00012 0.00017 0.00004 1.88866 A12 1.88933 0.00006 0.00025 -0.00002 0.00023 1.88956 A13 1.93164 -0.00005 -0.00022 -0.00017 -0.00038 1.93125 A14 1.92273 -0.00005 -0.00025 -0.00019 -0.00044 1.92229 A15 1.89838 0.00005 0.00022 0.00014 0.00037 1.89875 A16 1.92295 -0.00005 -0.00027 -0.00021 -0.00047 1.92248 A17 1.89787 0.00005 0.00030 0.00022 0.00052 1.89839 A18 1.88941 0.00005 0.00023 0.00022 0.00045 1.88987 A19 1.90861 0.00004 0.00056 -0.00011 0.00045 1.90906 A20 1.92618 -0.00003 -0.00026 0.00023 -0.00003 1.92615 A21 1.89824 0.00002 0.00021 -0.00022 0.00000 1.89823 A22 1.92670 -0.00001 -0.00022 0.00000 -0.00022 1.92648 A23 1.89780 -0.00001 0.00006 -0.00010 -0.00004 1.89776 A24 1.90585 0.00000 -0.00034 0.00019 -0.00016 1.90570 A25 1.85644 -0.00002 -0.00010 -0.00027 -0.00037 1.85607 A26 1.85654 -0.00008 -0.00035 -0.00021 -0.00056 1.85598 A27 1.80990 0.00008 0.00016 0.00060 0.00077 1.81067 A28 1.93126 0.00003 0.00019 -0.00056 -0.00037 1.93089 A29 1.99707 0.00000 -0.00007 0.00028 0.00021 1.99727 A30 1.99687 -0.00001 0.00011 0.00017 0.00028 1.99715 A31 4.00861 -0.00002 0.00313 -0.00855 -0.00542 4.00319 A32 2.13066 0.00003 0.00216 -0.00590 -0.00374 2.12692 D1 3.07159 -0.00001 -0.00014 -0.00178 -0.00192 3.06967 D2 0.94890 0.00000 -0.00007 -0.00185 -0.00192 0.94698 D3 -1.14144 0.00001 0.00038 -0.00209 -0.00171 -1.14315 D4 -1.12823 -0.00002 -0.00032 -0.00146 -0.00178 -1.13002 D5 3.03227 -0.00001 -0.00025 -0.00154 -0.00179 3.03048 D6 0.94193 0.00000 0.00020 -0.00177 -0.00158 0.94035 D7 0.97967 0.00000 0.00000 -0.00185 -0.00184 0.97783 D8 -1.14301 0.00001 0.00007 -0.00192 -0.00185 -1.14486 D9 3.04984 0.00002 0.00052 -0.00216 -0.00164 3.04820 D10 1.12465 0.00002 0.00068 -0.00082 -0.00014 1.12451 D11 -3.03617 0.00000 0.00058 -0.00060 -0.00002 -3.03619 D12 -0.94579 -0.00002 0.00007 -0.00043 -0.00037 -0.94616 D13 -3.07587 0.00001 0.00051 -0.00058 -0.00006 -3.07593 D14 -0.95350 -0.00001 0.00042 -0.00036 0.00006 -0.95344 D15 1.13688 -0.00002 -0.00010 -0.00019 -0.00029 1.13659 D16 -0.98400 0.00003 0.00067 -0.00063 0.00003 -0.98397 D17 1.13836 0.00001 0.00057 -0.00042 0.00015 1.13852 D18 -3.05444 -0.00001 0.00005 -0.00025 -0.00019 -3.05463 D19 -3.13566 0.00000 -0.00177 0.00047 -0.00130 -3.13696 D20 1.03558 -0.00002 -0.00216 0.00046 -0.00170 1.03389 D21 -1.04993 0.00000 -0.00188 0.00046 -0.00142 -1.05135 D22 -1.03078 0.00000 -0.00172 0.00048 -0.00124 -1.03202 D23 3.14047 -0.00002 -0.00211 0.00047 -0.00164 3.13883 D24 1.05496 0.00000 -0.00183 0.00048 -0.00136 1.05360 D25 1.05836 0.00000 -0.00173 0.00049 -0.00125 1.05711 D26 -1.05358 -0.00002 -0.00212 0.00048 -0.00165 -1.05522 D27 -3.13909 0.00000 -0.00185 0.00048 -0.00137 -3.14046 D28 1.07392 -0.00001 -0.00042 -0.00006 -0.00048 1.07344 D29 3.13333 -0.00003 -0.00042 -0.00094 -0.00136 3.13198 D30 -1.03806 -0.00004 -0.00037 -0.00055 -0.00092 -1.03898 D31 -3.13232 0.00004 0.00041 -0.00037 0.00004 -3.13228 D32 -1.07290 0.00002 0.00041 -0.00125 -0.00084 -1.07374 D33 1.03889 0.00001 0.00046 -0.00087 -0.00041 1.03849 D34 -1.02902 0.00002 -0.00003 -0.00032 -0.00035 -1.02936 D35 1.03040 0.00000 -0.00003 -0.00120 -0.00123 1.02918 D36 -3.14099 -0.00001 0.00002 -0.00081 -0.00079 3.14141 Item Value Threshold Converged? Maximum Force 0.000128 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.004349 0.001800 NO RMS Displacement 0.001105 0.001200 YES Predicted change in Energy=-3.641121D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.396946 -2.891961 1.308683 2 1 0 4.487363 -2.940194 1.315004 3 1 0 3.057887 -1.859214 1.264567 4 1 0 2.985717 -3.417898 2.170388 5 6 0 1.361116 -3.623951 0.052154 6 1 0 1.015641 -2.593438 0.009628 7 1 0 1.025552 -4.179563 -0.825391 8 1 0 1.040514 -4.122880 0.966794 9 6 0 3.458813 -4.997074 -0.055183 10 1 0 3.088853 -5.464422 -0.969352 11 1 0 4.548553 -4.938922 -0.066410 12 1 0 3.121518 -5.558740 0.816726 13 7 0 2.893534 -3.585459 0.037726 14 6 0 3.355440 -2.774965 -1.183613 15 1 0 4.450979 -2.780691 -1.161127 16 1 0 2.984556 -3.308598 -2.065930 17 8 0 2.768743 -1.493301 -0.980712 18 1 0 3.004065 -0.866983 -1.714322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091501 0.000000 3 H 1.087875 1.792892 0.000000 4 H 1.090071 1.792993 1.804222 0.000000 5 C 2.501856 3.440310 2.731899 2.677444 0.000000 6 H 2.728970 3.725199 2.506936 3.038062 1.087712 7 H 3.440306 4.254582 3.725900 3.660202 1.091510 8 H 2.680453 3.660706 3.046744 2.393628 1.090084 9 C 2.509075 2.676954 3.427629 2.769618 2.509446 10 H 3.449916 3.680467 4.241329 3.749249 2.723211 11 H 2.721604 2.430424 3.671265 3.123978 3.450067 12 H 2.725729 2.995095 3.727077 2.536543 2.725252 13 N 1.532871 2.141984 2.124163 2.141220 1.532969 14 C 2.495386 2.748024 2.630726 3.435023 2.495039 15 H 2.687625 2.481530 2.945134 3.694864 3.424965 16 H 3.425152 3.718180 3.632946 4.237728 2.687244 17 O 2.755399 3.212082 2.293202 3.698728 2.754613 18 H 3.659706 3.959191 3.140254 4.647416 3.663412 6 7 8 9 10 6 H 0.000000 7 H 1.792526 0.000000 8 H 1.804432 1.793143 0.000000 9 C 3.427937 2.679982 2.767096 0.000000 10 H 3.674120 2.434912 3.121552 1.091325 0.000000 11 H 4.241291 3.682963 3.746969 1.091349 1.795043 12 H 3.725472 2.998626 2.532745 1.090625 1.788865 13 N 2.124001 2.141796 2.141418 1.523427 2.140761 14 C 2.632762 2.744011 3.435113 2.494355 2.711116 15 H 3.634182 3.715254 4.238017 2.668306 3.015721 16 H 2.948902 2.476936 3.693205 2.668140 2.420937 17 O 2.294437 3.206063 3.700573 3.689069 3.984018 18 H 3.147456 3.959532 4.652395 4.474057 4.658176 11 12 13 14 15 11 H 0.000000 12 H 1.789003 0.000000 13 N 2.140513 2.133696 0.000000 14 C 2.711894 3.435910 1.536855 0.000000 15 H 2.421960 3.660181 2.123802 1.095784 0.000000 16 H 3.016973 3.659454 2.123748 1.095811 1.802151 17 O 3.984468 4.459040 2.330218 1.424095 2.125992 18 H 4.656366 5.332221 3.236047 2.011346 2.462085 16 17 18 16 H 0.000000 17 O 2.125929 0.000000 18 H 2.466879 0.992891 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5040821 2.6994988 2.6963093 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 78 basis functions, 126 primitive gaussians, 78 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 283.7585820031 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 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 and R2 ints in memory in canonical form, NReq=10579466. SCF Done: E(UB3LYP) = -287.806331849 A.U. after 8 cycles Convg = 0.3266D-08 -V/T = 2.0095 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000056674 -0.000011690 0.000022649 2 1 0.000001279 0.000021638 -0.000006844 3 1 0.000042303 -0.000008783 0.000026969 4 1 0.000016684 -0.000002919 0.000001128 5 6 0.000010822 -0.000021986 0.000027666 6 1 -0.000019426 0.000028858 -0.000016865 7 1 -0.000003775 0.000006290 -0.000020862 8 1 -0.000003845 0.000005008 0.000001442 9 6 0.000040823 -0.000066004 -0.000013027 10 1 -0.000021080 0.000005922 -0.000017918 11 1 0.000001450 0.000027538 -0.000004606 12 1 -0.000021320 0.000014400 0.000024087 13 7 -0.000018890 0.000109821 -0.000014808 14 6 0.000140853 -0.000236278 -0.000043392 15 1 0.000080144 -0.000003255 0.000009146 16 1 -0.000060526 -0.000025566 -0.000052954 17 8 -0.000147902 0.000094024 0.000145858 18 1 0.000019080 0.000062980 -0.000067669 ------------------------------------------------------------------- Cartesian Forces: Max 0.000236278 RMS 0.000058435 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000209923 RMS 0.000037606 Search for a local minimum. Step number 65 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 21 22 23 24 25 26 27 28 29 30 20 31 33 34 32 35 36 38 37 39 40 43 42 45 46 47 49 48 51 52 53 50 54 55 56 57 58 59 60 61 62 63 64 65 DE= -2.85D-08 DEPred=-3.64D-07 R= 7.83D-02 Trust test= 7.83D-02 RLast= 1.01D-02 DXMaxT set to 5.00D-02 ITU= -1 -1 0 1 1 -1 1 0 -1 1 -1 0 0 -1 -1 0 -1 1 -1 -1 ITU= 0 -1 -1 0 -1 0 0 0 1 -1 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 1 -1 -1 -1 1 1 0 0 0 0 0 1 1 1 1 1 1 0 0 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00004 0.00153 0.00229 0.00344 0.00678 Eigenvalues --- 0.01653 0.04563 0.04748 0.05002 0.05700 Eigenvalues --- 0.05830 0.05921 0.05963 0.05989 0.06089 Eigenvalues --- 0.06814 0.08340 0.11824 0.13987 0.14527 Eigenvalues --- 0.14765 0.15279 0.15707 0.15854 0.15901 Eigenvalues --- 0.16011 0.16231 0.16466 0.17056 0.18093 Eigenvalues --- 0.22886 0.27739 0.28986 0.29400 0.33214 Eigenvalues --- 0.33803 0.34163 0.34680 0.34772 0.34789 Eigenvalues --- 0.34811 0.34828 0.35060 0.35579 0.37052 Eigenvalues --- 0.37399 0.45935 0.53337 Eigenvalue 1 is 3.55D-05 Eigenvector: A31 A32 D31 D16 D13 1 0.74365 0.58409 0.07795 0.07703 0.07331 D33 D34 D27 D9 D36 1 0.07243 0.06827 -0.06384 0.06305 0.06275 En-DIIS/RFO-DIIS IScMMF= 0 using points: 65 64 63 62 61 RFO step: Lambda=-3.55655084D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.03446 0.10845 1.12426 -0.29936 0.03218 Iteration 1 RMS(Cart)= 0.00126539 RMS(Int)= 0.00000601 Iteration 2 RMS(Cart)= 0.00000675 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06264 0.00000 0.00002 0.00001 0.00003 2.06267 R2 2.05579 -0.00002 -0.00009 0.00000 -0.00009 2.05569 R3 2.05994 0.00000 0.00000 -0.00001 -0.00001 2.05993 R4 2.89671 0.00004 0.00008 -0.00001 0.00007 2.89677 R5 2.05548 0.00003 0.00004 0.00003 0.00007 2.05555 R6 2.06265 0.00002 0.00007 0.00001 0.00008 2.06273 R7 2.05996 0.00000 -0.00001 0.00000 -0.00001 2.05995 R8 2.89689 0.00001 0.00000 0.00003 0.00003 2.89692 R9 2.06230 0.00002 0.00004 0.00001 0.00005 2.06235 R10 2.06235 0.00001 0.00001 0.00000 0.00001 2.06236 R11 2.06098 0.00002 0.00003 0.00001 0.00004 2.06102 R12 2.87886 0.00002 0.00022 0.00006 0.00028 2.87914 R13 2.90424 -0.00004 -0.00014 -0.00010 -0.00024 2.90400 R14 2.07073 0.00008 0.00015 0.00005 0.00020 2.07093 R15 2.07078 0.00008 0.00014 0.00006 0.00020 2.07098 R16 2.69115 0.00021 0.00078 0.00004 0.00082 2.69197 R17 1.87629 0.00009 0.00012 0.00008 0.00020 1.87649 A1 1.93216 -0.00004 -0.00039 -0.00005 -0.00044 1.93172 A2 1.92941 0.00000 0.00005 -0.00005 0.00001 1.92942 A3 1.88903 -0.00001 -0.00017 0.00002 -0.00015 1.88888 A4 1.95251 -0.00001 0.00017 0.00000 0.00017 1.95268 A5 1.86869 0.00006 0.00043 0.00004 0.00047 1.86916 A6 1.88942 0.00000 -0.00008 0.00004 -0.00004 1.88938 A7 1.93177 -0.00001 -0.00010 -0.00001 -0.00011 1.93166 A8 1.95306 0.00000 0.00014 -0.00005 0.00008 1.95314 A9 1.86852 0.00001 -0.00004 -0.00004 -0.00007 1.86845 A10 1.92962 0.00000 0.00010 -0.00001 0.00009 1.92972 A11 1.88866 -0.00001 -0.00015 0.00005 -0.00010 1.88856 A12 1.88956 0.00001 0.00003 0.00007 0.00010 1.88966 A13 1.93125 0.00002 0.00015 0.00002 0.00017 1.93142 A14 1.92229 0.00002 0.00016 0.00001 0.00018 1.92247 A15 1.89875 -0.00001 -0.00012 0.00000 -0.00012 1.89863 A16 1.92248 0.00003 0.00018 0.00004 0.00022 1.92270 A17 1.89839 -0.00003 -0.00019 -0.00005 -0.00024 1.89815 A18 1.88987 -0.00003 -0.00020 -0.00002 -0.00021 1.88965 A19 1.90906 0.00000 0.00013 -0.00001 0.00013 1.90919 A20 1.92615 -0.00002 -0.00025 -0.00007 -0.00032 1.92583 A21 1.89823 0.00003 0.00020 0.00015 0.00035 1.89858 A22 1.92648 0.00001 -0.00001 -0.00004 -0.00005 1.92643 A23 1.89776 -0.00002 0.00012 -0.00004 0.00008 1.89784 A24 1.90570 -0.00001 -0.00018 0.00001 -0.00018 1.90552 A25 1.85607 0.00002 0.00023 0.00003 0.00025 1.85633 A26 1.85598 0.00000 0.00022 -0.00005 0.00017 1.85614 A27 1.81067 -0.00016 -0.00058 -0.00003 -0.00061 1.81006 A28 1.93089 0.00002 0.00047 -0.00009 0.00037 1.93126 A29 1.99727 0.00006 -0.00026 0.00020 -0.00006 1.99721 A30 1.99715 0.00003 -0.00008 -0.00007 -0.00014 1.99700 A31 4.00319 0.00000 0.00986 -0.00265 0.00721 4.01040 A32 2.12692 0.00001 0.00697 -0.00164 0.00533 2.13226 D1 3.06967 0.00001 0.00167 -0.00007 0.00160 3.07126 D2 0.94698 0.00000 0.00176 0.00002 0.00178 0.94876 D3 -1.14315 0.00001 0.00201 -0.00004 0.00197 -1.14118 D4 -1.13002 0.00000 0.00135 -0.00010 0.00125 -1.12877 D5 3.03048 -0.00001 0.00144 0.00000 0.00143 3.03192 D6 0.94035 0.00000 0.00169 -0.00006 0.00162 0.94198 D7 0.97783 0.00001 0.00175 -0.00005 0.00170 0.97952 D8 -1.14486 0.00001 0.00184 0.00004 0.00188 -1.14298 D9 3.04820 0.00001 0.00209 -0.00002 0.00207 3.05027 D10 1.12451 0.00002 0.00086 0.00015 0.00101 1.12552 D11 -3.03619 0.00001 0.00063 0.00004 0.00067 -3.03552 D12 -0.94616 -0.00001 0.00047 0.00000 0.00047 -0.94568 D13 -3.07593 0.00001 0.00064 0.00015 0.00079 -3.07514 D14 -0.95344 0.00000 0.00041 0.00003 0.00044 -0.95300 D15 1.13659 -0.00002 0.00025 -0.00001 0.00025 1.13684 D16 -0.98397 0.00001 0.00070 0.00020 0.00090 -0.98307 D17 1.13852 0.00000 0.00047 0.00009 0.00056 1.13907 D18 -3.05463 -0.00002 0.00031 0.00005 0.00036 -3.05427 D19 -3.13696 -0.00001 -0.00062 -0.00014 -0.00076 -3.13772 D20 1.03389 -0.00001 -0.00061 -0.00006 -0.00067 1.03321 D21 -1.05135 0.00001 -0.00064 0.00001 -0.00063 -1.05198 D22 -1.03202 -0.00001 -0.00062 -0.00015 -0.00077 -1.03279 D23 3.13883 -0.00001 -0.00062 -0.00007 -0.00069 3.13814 D24 1.05360 0.00001 -0.00065 0.00000 -0.00065 1.05295 D25 1.05711 -0.00001 -0.00063 -0.00014 -0.00078 1.05634 D26 -1.05522 -0.00001 -0.00062 -0.00007 -0.00069 -1.05592 D27 -3.14046 0.00001 -0.00065 0.00000 -0.00065 -3.14111 D28 1.07344 -0.00002 0.00019 0.00007 0.00025 1.07369 D29 3.13198 0.00002 0.00094 -0.00005 0.00089 3.13287 D30 -1.03898 -0.00002 0.00067 -0.00016 0.00050 -1.03847 D31 -3.13228 -0.00001 0.00053 0.00012 0.00065 -3.13163 D32 -1.07374 0.00003 0.00128 0.00000 0.00129 -1.07246 D33 1.03849 -0.00001 0.00101 -0.00011 0.00090 1.03939 D34 -1.02936 -0.00001 0.00048 0.00006 0.00053 -1.02883 D35 1.02918 0.00003 0.00123 -0.00006 0.00117 1.03035 D36 3.14141 -0.00001 0.00096 -0.00017 0.00078 -3.14100 Item Value Threshold Converged? Maximum Force 0.000210 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.006609 0.001800 NO RMS Displacement 0.001267 0.001200 NO Predicted change in Energy=-4.397328D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.396971 -2.892331 1.309143 2 1 0 4.487456 -2.939457 1.314727 3 1 0 3.057300 -1.859778 1.266428 4 1 0 2.986817 -3.419598 2.170541 5 6 0 1.361225 -3.623469 0.051681 6 1 0 1.015993 -2.592866 0.008399 7 1 0 1.025971 -4.179404 -0.825829 8 1 0 1.040116 -4.121873 0.966423 9 6 0 3.458729 -4.997095 -0.055033 10 1 0 3.088348 -5.464459 -0.969054 11 1 0 4.548468 -4.938869 -0.066587 12 1 0 3.121483 -5.558349 0.817186 13 7 0 2.893668 -3.585228 0.037773 14 6 0 3.356202 -2.775067 -1.183388 15 1 0 4.451847 -2.781436 -1.161061 16 1 0 2.984464 -3.307950 -2.065931 17 8 0 2.770166 -1.492780 -0.979477 18 1 0 3.000567 -0.868246 -1.716307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091517 0.000000 3 H 1.087827 1.792592 0.000000 4 H 1.090065 1.793006 1.804280 0.000000 5 C 2.502007 3.440419 2.731828 2.678373 0.000000 6 H 2.729593 3.725276 2.507387 3.040147 1.087751 7 H 3.440394 4.254566 3.726191 3.660664 1.091551 8 H 2.680298 3.661090 3.045670 2.394313 1.090078 9 C 2.508948 2.677386 3.427851 2.768461 2.509534 10 H 3.449822 3.680869 4.241705 3.748176 2.722884 11 H 2.721561 2.430926 3.671690 3.122768 3.450041 12 H 2.724989 2.995333 3.726306 2.534553 2.725484 13 N 1.532907 2.141914 2.124510 2.141217 1.532983 14 C 2.495621 2.747242 2.632242 3.435216 2.495019 15 H 2.688302 2.481082 2.947358 3.695015 3.425158 16 H 3.425496 3.718013 3.634160 4.237943 2.686771 17 O 2.754889 3.210193 2.293736 3.698943 2.754676 18 H 3.661612 3.960798 3.143733 4.649427 3.661213 6 7 8 9 10 6 H 0.000000 7 H 1.792524 0.000000 8 H 1.804509 1.793231 0.000000 9 C 3.428017 2.679749 2.767503 0.000000 10 H 3.673706 2.434189 3.121516 1.091350 0.000000 11 H 4.241195 3.682556 3.747416 1.091355 1.795172 12 H 3.725764 2.998693 2.533342 1.090644 1.789013 13 N 2.123984 2.141762 2.141502 1.523573 2.140820 14 C 2.632515 2.744083 3.435088 2.494215 2.711183 15 H 3.634321 3.715282 4.238262 2.668095 3.015727 16 H 2.947723 2.476485 3.692983 2.668679 2.421664 17 O 2.294169 3.206833 3.700234 3.689030 3.984417 18 H 3.144433 3.956735 4.650429 4.474051 4.657388 11 12 13 14 15 11 H 0.000000 12 H 1.789160 0.000000 13 N 2.140467 2.133680 0.000000 14 C 2.711232 3.435701 1.536728 0.000000 15 H 2.421100 3.659860 2.123960 1.095891 0.000000 16 H 3.017180 3.659976 2.123840 1.095917 1.802559 17 O 3.983875 4.458730 2.329891 1.424528 2.126419 18 H 4.656988 5.332004 3.235771 2.011578 2.464712 16 17 18 16 H 0.000000 17 O 2.126299 0.000000 18 H 2.464681 0.992998 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5037062 2.6995921 2.6965041 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 78 basis functions, 126 primitive gaussians, 78 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 283.7525437768 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 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 and R2 ints in memory in canonical form, NReq=10579466. SCF Done: E(UB3LYP) = -287.806332153 A.U. after 8 cycles Convg = 0.3782D-08 -V/T = 2.0095 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009123 -0.000003491 -0.000013088 2 1 -0.000002598 0.000000135 0.000005350 3 1 -0.000000713 0.000006601 0.000001987 4 1 0.000002649 0.000002301 -0.000000504 5 6 0.000008835 0.000006571 -0.000012290 6 1 -0.000002066 0.000003800 0.000002974 7 1 -0.000003297 0.000007182 0.000009073 8 1 -0.000000752 0.000001571 0.000000114 9 6 -0.000000977 -0.000006839 -0.000001093 10 1 -0.000002161 0.000000986 0.000003316 11 1 -0.000005208 -0.000001667 0.000001327 12 1 -0.000001948 -0.000001309 -0.000002090 13 7 0.000000388 -0.000017655 -0.000000461 14 6 0.000000094 -0.000020394 0.000004093 15 1 -0.000007059 0.000002166 0.000004700 16 1 -0.000000066 0.000004169 0.000005377 17 8 0.000005158 -0.000009835 0.000000176 18 1 0.000000599 0.000025708 -0.000008961 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025708 RMS 0.000007005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000022285 RMS 0.000004977 Search for a local minimum. Step number 66 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 21 22 23 24 25 26 27 28 29 30 20 31 33 34 32 35 36 38 37 39 40 43 42 45 46 47 49 48 51 52 53 50 54 55 56 57 58 59 60 61 62 63 64 65 66 DE= -3.04D-07 DEPred=-4.40D-07 R= 6.92D-01 Trust test= 6.92D-01 RLast= 1.11D-02 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 1 1 -1 1 0 -1 1 -1 0 0 -1 -1 0 -1 1 -1 ITU= -1 0 -1 -1 0 -1 0 0 0 1 -1 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 1 -1 -1 -1 1 1 0 0 0 0 0 1 1 1 1 1 1 0 ITU= 0 1 0 -1 1 0 Eigenvalues --- 0.00014 0.00184 0.00228 0.00294 0.00732 Eigenvalues --- 0.02698 0.04063 0.04946 0.04963 0.05581 Eigenvalues --- 0.05832 0.05919 0.05966 0.05986 0.06059 Eigenvalues --- 0.06798 0.08330 0.10191 0.13519 0.14220 Eigenvalues --- 0.14623 0.15584 0.15632 0.15774 0.16009 Eigenvalues --- 0.16068 0.16326 0.16368 0.16930 0.17726 Eigenvalues --- 0.20784 0.26754 0.28908 0.30625 0.32096 Eigenvalues --- 0.34134 0.34638 0.34653 0.34747 0.34801 Eigenvalues --- 0.34829 0.34927 0.35137 0.35458 0.36888 Eigenvalues --- 0.37101 0.45028 0.50526 En-DIIS/RFO-DIIS IScMMF= 0 using points: 66 65 64 63 62 RFO step: Lambda=-4.39368316D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.96463 0.05578 0.06258 -0.14056 0.05757 Iteration 1 RMS(Cart)= 0.00026120 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06267 0.00000 -0.00001 0.00000 -0.00001 2.06265 R2 2.05569 0.00000 0.00002 0.00000 0.00002 2.05571 R3 2.05993 0.00000 0.00000 -0.00001 -0.00001 2.05992 R4 2.89677 0.00000 0.00003 0.00001 0.00004 2.89681 R5 2.05555 0.00000 0.00001 0.00000 0.00000 2.05556 R6 2.06273 -0.00001 -0.00002 0.00000 -0.00002 2.06272 R7 2.05995 0.00000 0.00000 -0.00001 -0.00001 2.05994 R8 2.89692 0.00000 -0.00002 0.00002 0.00000 2.89692 R9 2.06235 0.00000 0.00000 -0.00001 -0.00001 2.06235 R10 2.06236 0.00000 0.00000 0.00000 0.00000 2.06236 R11 2.06102 0.00000 0.00000 0.00000 0.00000 2.06101 R12 2.87914 0.00000 -0.00004 0.00002 -0.00002 2.87912 R13 2.90400 0.00000 0.00002 0.00004 0.00006 2.90405 R14 2.07093 -0.00001 0.00000 -0.00002 -0.00002 2.07092 R15 2.07098 -0.00001 0.00000 -0.00003 -0.00002 2.07096 R16 2.69197 0.00002 -0.00003 0.00005 0.00002 2.69199 R17 1.87649 0.00002 0.00000 0.00005 0.00005 1.87655 A1 1.93172 0.00000 0.00003 0.00003 0.00007 1.93178 A2 1.92942 0.00000 0.00000 0.00001 0.00001 1.92943 A3 1.88888 0.00001 0.00002 0.00000 0.00003 1.88891 A4 1.95268 0.00000 -0.00002 -0.00001 -0.00003 1.95265 A5 1.86916 0.00000 -0.00004 -0.00004 -0.00007 1.86909 A6 1.88938 0.00000 0.00000 -0.00001 -0.00001 1.88937 A7 1.93166 0.00000 0.00000 -0.00002 -0.00002 1.93164 A8 1.95314 0.00000 -0.00001 0.00003 0.00002 1.95316 A9 1.86845 0.00000 0.00002 0.00000 0.00003 1.86847 A10 1.92972 0.00000 -0.00001 0.00001 0.00000 1.92972 A11 1.88856 0.00001 0.00002 -0.00001 0.00001 1.88856 A12 1.88966 0.00000 -0.00002 -0.00001 -0.00004 1.88962 A13 1.93142 0.00000 0.00001 -0.00002 -0.00001 1.93141 A14 1.92247 0.00000 0.00001 -0.00002 -0.00001 1.92245 A15 1.89863 0.00000 -0.00001 0.00001 0.00000 1.89863 A16 1.92270 0.00000 0.00001 -0.00003 -0.00002 1.92268 A17 1.89815 0.00000 -0.00001 0.00003 0.00002 1.89817 A18 1.88965 0.00000 -0.00001 0.00003 0.00002 1.88967 A19 1.90919 0.00000 -0.00005 -0.00001 -0.00006 1.90912 A20 1.92583 0.00000 0.00004 0.00002 0.00006 1.92589 A21 1.89858 0.00000 -0.00004 -0.00002 -0.00006 1.89852 A22 1.92643 0.00000 0.00002 0.00002 0.00004 1.92647 A23 1.89784 0.00000 -0.00001 -0.00003 -0.00004 1.89780 A24 1.90552 0.00000 0.00004 0.00002 0.00006 1.90558 A25 1.85633 0.00000 -0.00001 -0.00001 -0.00003 1.85630 A26 1.85614 0.00000 0.00002 -0.00006 -0.00004 1.85610 A27 1.81006 0.00001 0.00002 -0.00001 0.00001 1.81007 A28 1.93126 0.00000 -0.00004 0.00014 0.00011 1.93137 A29 1.99721 0.00000 0.00001 -0.00005 -0.00003 1.99718 A30 1.99700 0.00000 0.00000 -0.00003 -0.00003 1.99698 A31 4.01040 -0.00001 -0.00051 -0.00086 -0.00137 4.00903 A32 2.13226 0.00002 -0.00033 -0.00047 -0.00080 2.13145 D1 3.07126 0.00000 -0.00008 0.00028 0.00020 3.07146 D2 0.94876 0.00000 -0.00010 0.00025 0.00015 0.94891 D3 -1.14118 0.00000 -0.00014 0.00022 0.00008 -1.14110 D4 -1.12877 0.00000 -0.00005 0.00030 0.00025 -1.12851 D5 3.03192 0.00000 -0.00007 0.00027 0.00021 3.03212 D6 0.94198 0.00000 -0.00011 0.00025 0.00014 0.94211 D7 0.97952 0.00000 -0.00010 0.00027 0.00017 0.97970 D8 -1.14298 0.00000 -0.00011 0.00024 0.00013 -1.14285 D9 3.05027 0.00000 -0.00016 0.00021 0.00006 3.05032 D10 1.12552 0.00000 -0.00010 -0.00032 -0.00042 1.12510 D11 -3.03552 0.00000 -0.00008 -0.00028 -0.00036 -3.03588 D12 -0.94568 0.00000 -0.00002 -0.00027 -0.00029 -0.94597 D13 -3.07514 0.00000 -0.00008 -0.00034 -0.00042 -3.07556 D14 -0.95300 0.00000 -0.00005 -0.00031 -0.00036 -0.95336 D15 1.13684 0.00000 0.00000 -0.00030 -0.00029 1.13655 D16 -0.98307 0.00000 -0.00009 -0.00035 -0.00044 -0.98351 D17 1.13907 0.00000 -0.00007 -0.00032 -0.00038 1.13869 D18 -3.05427 0.00000 -0.00001 -0.00030 -0.00031 -3.05459 D19 -3.13772 0.00000 0.00018 -0.00002 0.00016 -3.13756 D20 1.03321 0.00000 0.00021 -0.00004 0.00017 1.03338 D21 -1.05198 0.00000 0.00018 -0.00002 0.00016 -1.05182 D22 -1.03279 0.00000 0.00018 -0.00002 0.00015 -1.03264 D23 3.13814 0.00000 0.00020 -0.00004 0.00017 3.13831 D24 1.05295 0.00000 0.00018 -0.00002 0.00015 1.05311 D25 1.05634 0.00000 0.00018 -0.00002 0.00015 1.05649 D26 -1.05592 0.00000 0.00020 -0.00003 0.00017 -1.05575 D27 -3.14111 0.00000 0.00018 -0.00002 0.00016 -3.14095 D28 1.07369 0.00000 0.00003 -0.00021 -0.00019 1.07351 D29 3.13287 0.00000 -0.00001 -0.00008 -0.00009 3.13277 D30 -1.03847 0.00000 0.00001 -0.00015 -0.00014 -1.03861 D31 -3.13163 0.00000 -0.00006 -0.00026 -0.00032 -3.13195 D32 -1.07246 0.00000 -0.00010 -0.00013 -0.00023 -1.07268 D33 1.03939 0.00000 -0.00008 -0.00019 -0.00027 1.03912 D34 -1.02883 0.00000 -0.00002 -0.00024 -0.00026 -1.02909 D35 1.03035 0.00000 -0.00006 -0.00011 -0.00017 1.03018 D36 -3.14100 0.00000 -0.00003 -0.00018 -0.00021 -3.14121 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001142 0.001800 YES RMS Displacement 0.000261 0.001200 YES Predicted change in Energy=-1.010997D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0915 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0878 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0901 -DE/DX = 0.0 ! ! R4 R(1,13) 1.5329 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0878 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0916 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0901 -DE/DX = 0.0 ! ! R8 R(5,13) 1.533 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0914 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0914 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0906 -DE/DX = 0.0 ! ! R12 R(9,13) 1.5236 -DE/DX = 0.0 ! ! R13 R(13,14) 1.5367 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0959 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0959 -DE/DX = 0.0 ! ! R16 R(14,17) 1.4245 -DE/DX = 0.0 ! ! R17 R(17,18) 0.993 -DE/DX = 0.0 ! ! A1 A(2,1,3) 110.6792 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.5475 -DE/DX = 0.0 ! ! A3 A(2,1,13) 108.225 -DE/DX = 0.0 ! ! A4 A(3,1,4) 111.8801 -DE/DX = 0.0 ! ! A5 A(3,1,13) 107.0951 -DE/DX = 0.0 ! ! A6 A(4,1,13) 108.2534 -DE/DX = 0.0 ! ! A7 A(6,5,7) 110.676 -DE/DX = 0.0 ! ! A8 A(6,5,8) 111.9066 -DE/DX = 0.0 ! ! A9 A(6,5,13) 107.0541 -DE/DX = 0.0 ! ! A10 A(7,5,8) 110.5648 -DE/DX = 0.0 ! ! A11 A(7,5,13) 108.2062 -DE/DX = 0.0 ! ! A12 A(8,5,13) 108.2696 -DE/DX = 0.0 ! ! A13 A(10,9,11) 110.6622 -DE/DX = 0.0 ! ! A14 A(10,9,12) 110.1491 -DE/DX = 0.0 ! ! A15 A(10,9,13) 108.7835 -DE/DX = 0.0 ! ! A16 A(11,9,12) 110.1623 -DE/DX = 0.0 ! ! A17 A(11,9,13) 108.7557 -DE/DX = 0.0 ! ! A18 A(12,9,13) 108.2691 -DE/DX = 0.0 ! ! A19 A(1,13,5) 109.3883 -DE/DX = 0.0 ! ! A20 A(1,13,9) 110.342 -DE/DX = 0.0 ! ! A21 A(1,13,14) 108.7806 -DE/DX = 0.0 ! ! A22 A(5,13,9) 110.3763 -DE/DX = 0.0 ! ! A23 A(5,13,14) 108.738 -DE/DX = 0.0 ! ! A24 A(9,13,14) 109.1784 -DE/DX = 0.0 ! ! A25 A(13,14,15) 106.3596 -DE/DX = 0.0 ! ! A26 A(13,14,16) 106.3491 -DE/DX = 0.0 ! ! A27 A(13,14,17) 103.7087 -DE/DX = 0.0 ! ! A28 A(15,14,16) 110.653 -DE/DX = 0.0 ! ! A29 A(15,14,17) 114.432 -DE/DX = 0.0 ! ! A30 A(16,14,17) 114.4199 -DE/DX = 0.0 ! ! A31 L(14,17,18,3,-1) 229.7788 -DE/DX = 0.0 ! ! A32 L(14,17,18,3,-2) 122.1693 -DE/DX = 0.0 ! ! D1 D(2,1,13,5) 175.9704 -DE/DX = 0.0 ! ! D2 D(2,1,13,9) 54.3599 -DE/DX = 0.0 ! ! D3 D(2,1,13,14) -65.3848 -DE/DX = 0.0 ! ! D4 D(3,1,13,5) -64.6735 -DE/DX = 0.0 ! ! D5 D(3,1,13,9) 173.716 -DE/DX = 0.0 ! ! D6 D(3,1,13,14) 53.9713 -DE/DX = 0.0 ! ! D7 D(4,1,13,5) 56.1226 -DE/DX = 0.0 ! ! D8 D(4,1,13,9) -65.4879 -DE/DX = 0.0 ! ! D9 D(4,1,13,14) 174.7674 -DE/DX = 0.0 ! ! D10 D(6,5,13,1) 64.4876 -DE/DX = 0.0 ! ! D11 D(6,5,13,9) -173.9226 -DE/DX = 0.0 ! ! D12 D(6,5,13,14) -54.1836 -DE/DX = 0.0 ! ! D13 D(7,5,13,1) -176.1928 -DE/DX = 0.0 ! ! D14 D(7,5,13,9) -54.6029 -DE/DX = 0.0 ! ! D15 D(7,5,13,14) 65.136 -DE/DX = 0.0 ! ! D16 D(8,5,13,1) -56.3258 -DE/DX = 0.0 ! ! D17 D(8,5,13,9) 65.264 -DE/DX = 0.0 ! ! D18 D(8,5,13,14) -174.997 -DE/DX = 0.0 ! ! D19 D(10,9,13,1) -179.7781 -DE/DX = 0.0 ! ! D20 D(10,9,13,5) 59.1987 -DE/DX = 0.0 ! ! D21 D(10,9,13,14) -60.274 -DE/DX = 0.0 ! ! D22 D(11,9,13,1) -59.1744 -DE/DX = 0.0 ! ! D23 D(11,9,13,5) 179.8023 -DE/DX = 0.0 ! ! D24 D(11,9,13,14) 60.3297 -DE/DX = 0.0 ! ! D25 D(12,9,13,1) 60.5237 -DE/DX = 0.0 ! ! D26 D(12,9,13,5) -60.4995 -DE/DX = 0.0 ! ! D27 D(12,9,13,14) -179.9722 -DE/DX = 0.0 ! ! D28 D(1,13,14,15) 61.5181 -DE/DX = 0.0 ! ! D29 D(1,13,14,16) 179.5001 -DE/DX = 0.0 ! ! D30 D(1,13,14,17) -59.5002 -DE/DX = 0.0 ! ! D31 D(5,13,14,15) -179.4291 -DE/DX = 0.0 ! ! D32 D(5,13,14,16) -61.4472 -DE/DX = 0.0 ! ! D33 D(5,13,14,17) 59.5525 -DE/DX = 0.0 ! ! D34 D(9,13,14,15) -58.9475 -DE/DX = 0.0 ! ! D35 D(9,13,14,16) 59.0345 -DE/DX = 0.0 ! ! D36 D(9,13,14,17) -179.9658 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.396971 -2.892331 1.309143 2 1 0 4.487456 -2.939457 1.314727 3 1 0 3.057300 -1.859778 1.266428 4 1 0 2.986817 -3.419598 2.170541 5 6 0 1.361225 -3.623469 0.051681 6 1 0 1.015993 -2.592866 0.008399 7 1 0 1.025971 -4.179404 -0.825829 8 1 0 1.040116 -4.121873 0.966423 9 6 0 3.458729 -4.997095 -0.055033 10 1 0 3.088348 -5.464459 -0.969054 11 1 0 4.548468 -4.938869 -0.066587 12 1 0 3.121483 -5.558349 0.817186 13 7 0 2.893668 -3.585228 0.037773 14 6 0 3.356202 -2.775067 -1.183388 15 1 0 4.451847 -2.781436 -1.161061 16 1 0 2.984464 -3.307950 -2.065931 17 8 0 2.770166 -1.492780 -0.979477 18 1 0 3.000567 -0.868246 -1.716307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091517 0.000000 3 H 1.087827 1.792592 0.000000 4 H 1.090065 1.793006 1.804280 0.000000 5 C 2.502007 3.440419 2.731828 2.678373 0.000000 6 H 2.729593 3.725276 2.507387 3.040147 1.087751 7 H 3.440394 4.254566 3.726191 3.660664 1.091551 8 H 2.680298 3.661090 3.045670 2.394313 1.090078 9 C 2.508948 2.677386 3.427851 2.768461 2.509534 10 H 3.449822 3.680869 4.241705 3.748176 2.722884 11 H 2.721561 2.430926 3.671690 3.122768 3.450041 12 H 2.724989 2.995333 3.726306 2.534553 2.725484 13 N 1.532907 2.141914 2.124510 2.141217 1.532983 14 C 2.495621 2.747242 2.632242 3.435216 2.495019 15 H 2.688302 2.481082 2.947358 3.695015 3.425158 16 H 3.425496 3.718013 3.634160 4.237943 2.686771 17 O 2.754889 3.210193 2.293736 3.698943 2.754676 18 H 3.661612 3.960798 3.143733 4.649427 3.661213 6 7 8 9 10 6 H 0.000000 7 H 1.792524 0.000000 8 H 1.804509 1.793231 0.000000 9 C 3.428017 2.679749 2.767503 0.000000 10 H 3.673706 2.434189 3.121516 1.091350 0.000000 11 H 4.241195 3.682556 3.747416 1.091355 1.795172 12 H 3.725764 2.998693 2.533342 1.090644 1.789013 13 N 2.123984 2.141762 2.141502 1.523573 2.140820 14 C 2.632515 2.744083 3.435088 2.494215 2.711183 15 H 3.634321 3.715282 4.238262 2.668095 3.015727 16 H 2.947723 2.476485 3.692983 2.668679 2.421664 17 O 2.294169 3.206833 3.700234 3.689030 3.984417 18 H 3.144433 3.956735 4.650429 4.474051 4.657388 11 12 13 14 15 11 H 0.000000 12 H 1.789160 0.000000 13 N 2.140467 2.133680 0.000000 14 C 2.711232 3.435701 1.536728 0.000000 15 H 2.421100 3.659860 2.123960 1.095891 0.000000 16 H 3.017180 3.659976 2.123840 1.095917 1.802559 17 O 3.983875 4.458730 2.329891 1.424528 2.126419 18 H 4.656988 5.332004 3.235771 2.011578 2.464712 16 17 18 16 H 0.000000 17 O 2.126299 0.000000 18 H 2.464681 0.992998 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5037062 2.6995921 2.6965041 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.22803 -14.56360 -10.41082 -10.35029 -10.33871 Alpha occ. eigenvalues -- -10.33821 -1.22910 -1.16766 -0.92054 -0.91375 Alpha occ. eigenvalues -- -0.90677 -0.79586 -0.72660 -0.69824 -0.69459 Alpha occ. eigenvalues -- -0.65609 -0.63885 -0.60225 -0.58802 -0.57875 Alpha occ. eigenvalues -- -0.57461 -0.56963 -0.56926 -0.52194 -0.45244 Alpha virt. eigenvalues -- -0.11006 -0.08400 -0.05564 -0.05447 -0.05163 Alpha virt. eigenvalues -- -0.03389 -0.00648 -0.00007 0.00079 0.01081 Alpha virt. eigenvalues -- 0.01147 0.01939 0.03232 0.04153 0.05460 Alpha virt. eigenvalues -- 0.06865 0.07076 0.45021 0.45380 0.45419 Alpha virt. eigenvalues -- 0.46162 0.48727 0.51023 0.57783 0.59480 Alpha virt. eigenvalues -- 0.60442 0.72921 0.77701 0.78497 0.79735 Alpha virt. eigenvalues -- 0.82791 0.84519 0.85238 0.86189 0.90373 Alpha virt. eigenvalues -- 0.90859 0.92165 0.93421 0.95377 0.98639 Alpha virt. eigenvalues -- 0.99764 1.20761 1.25056 1.26443 1.27902 Alpha virt. eigenvalues -- 1.47581 1.47616 1.69980 1.77745 1.79114 Alpha virt. eigenvalues -- 1.80527 2.55814 2.85936 Beta occ. eigenvalues -- -19.22803 -14.56360 -10.41082 -10.35029 -10.33871 Beta occ. eigenvalues -- -10.33821 -1.22910 -1.16766 -0.92054 -0.91375 Beta occ. eigenvalues -- -0.90677 -0.79586 -0.72660 -0.69824 -0.69459 Beta occ. eigenvalues -- -0.65609 -0.63885 -0.60225 -0.58802 -0.57875 Beta occ. eigenvalues -- -0.57461 -0.56963 -0.56926 -0.52194 -0.45244 Beta virt. eigenvalues -- -0.11006 -0.08400 -0.05564 -0.05447 -0.05163 Beta virt. eigenvalues -- -0.03389 -0.00648 -0.00007 0.00079 0.01081 Beta virt. eigenvalues -- 0.01147 0.01939 0.03232 0.04153 0.05460 Beta virt. eigenvalues -- 0.06865 0.07076 0.45021 0.45380 0.45419 Beta virt. eigenvalues -- 0.46162 0.48727 0.51023 0.57783 0.59480 Beta virt. eigenvalues -- 0.60442 0.72921 0.77701 0.78497 0.79735 Beta virt. eigenvalues -- 0.82791 0.84519 0.85238 0.86189 0.90373 Beta virt. eigenvalues -- 0.90859 0.92165 0.93421 0.95377 0.98639 Beta virt. eigenvalues -- 0.99764 1.20761 1.25056 1.26443 1.27902 Beta virt. eigenvalues -- 1.47581 1.47616 1.69980 1.77745 1.79114 Beta virt. eigenvalues -- 1.80527 2.55814 2.85936 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.372868 0.358961 0.346992 0.359653 -0.061412 -0.000998 2 H 0.358961 0.445236 -0.019419 -0.021455 0.002737 0.000000 3 H 0.346992 -0.019419 0.404603 -0.017095 -0.000988 0.002409 4 H 0.359653 -0.021455 -0.017095 0.436748 -0.001590 -0.000200 5 C -0.061412 0.002737 -0.000988 -0.001590 5.372812 0.347049 6 H -0.000998 0.000000 0.002409 -0.000200 0.347049 0.404604 7 H 0.002739 -0.000082 -0.000001 0.000020 0.358962 -0.019442 8 H -0.001582 0.000019 -0.000196 0.002763 0.359643 -0.017075 9 C -0.059529 -0.001474 0.002549 -0.000904 -0.059388 0.002549 10 H 0.002818 0.000002 -0.000071 -0.000025 -0.001137 -0.000022 11 H -0.001153 0.002746 -0.000022 -0.000172 0.002815 -0.000071 12 H -0.000970 -0.000225 -0.000005 0.002066 -0.000975 -0.000005 13 N 0.178056 -0.025539 -0.026527 -0.024722 0.177999 -0.026551 14 C -0.059493 -0.000923 -0.003965 0.002887 -0.059677 -0.003952 15 H -0.003688 0.003204 -0.000329 -0.000094 0.003276 0.000395 16 H 0.003270 -0.000076 0.000398 -0.000043 -0.003715 -0.000326 17 O -0.006496 -0.000269 0.019879 0.000146 -0.006441 0.019831 18 H 0.000288 -0.000014 -0.000463 -0.000002 0.000287 -0.000462 7 8 9 10 11 12 1 C 0.002739 -0.001582 -0.059529 0.002818 -0.001153 -0.000970 2 H -0.000082 0.000019 -0.001474 0.000002 0.002746 -0.000225 3 H -0.000001 -0.000196 0.002549 -0.000071 -0.000022 -0.000005 4 H 0.000020 0.002763 -0.000904 -0.000025 -0.000172 0.002066 5 C 0.358962 0.359643 -0.059388 -0.001137 0.002815 -0.000975 6 H -0.019442 -0.017075 0.002549 -0.000022 -0.000071 -0.000005 7 H 0.445258 -0.021436 -0.001465 0.002725 0.000001 -0.000222 8 H -0.021436 0.436719 -0.000912 -0.000173 -0.000025 0.002075 9 C -0.001465 -0.000912 5.339008 0.358917 0.358910 0.362136 10 H 0.002725 -0.000173 0.358917 0.436528 -0.020726 -0.020151 11 H 0.000001 -0.000025 0.358910 -0.020726 0.436547 -0.020140 12 H -0.000222 0.002075 0.362136 -0.020151 -0.020140 0.422783 13 N -0.025539 -0.024708 0.185286 -0.025598 -0.025626 -0.023701 14 C -0.000939 0.002890 -0.061109 -0.001423 -0.001424 0.002642 15 H -0.000077 -0.000043 0.000739 -0.000424 0.003363 -0.000066 16 H 0.003240 -0.000094 0.000736 0.003360 -0.000422 -0.000067 17 O -0.000276 0.000147 0.001080 -0.000003 -0.000003 -0.000018 18 H -0.000014 -0.000002 -0.000083 -0.000001 -0.000001 0.000001 13 14 15 16 17 18 1 C 0.178056 -0.059493 -0.003688 0.003270 -0.006496 0.000288 2 H -0.025539 -0.000923 0.003204 -0.000076 -0.000269 -0.000014 3 H -0.026527 -0.003965 -0.000329 0.000398 0.019879 -0.000463 4 H -0.024722 0.002887 -0.000094 -0.000043 0.000146 -0.000002 5 C 0.177999 -0.059677 0.003276 -0.003715 -0.006441 0.000287 6 H -0.026551 -0.003952 0.000395 -0.000326 0.019831 -0.000462 7 H -0.025539 -0.000939 -0.000077 0.003240 -0.000276 -0.000014 8 H -0.024708 0.002890 -0.000043 -0.000094 0.000147 -0.000002 9 C 0.185286 -0.061109 0.000739 0.000736 0.001080 -0.000083 10 H -0.025598 -0.001423 -0.000424 0.003360 -0.000003 -0.000001 11 H -0.025626 -0.001424 0.003363 -0.000422 -0.000003 -0.000001 12 H -0.023701 0.002642 -0.000066 -0.000067 -0.000018 0.000001 13 N 7.173044 0.160747 -0.031598 -0.031601 -0.038659 0.003032 14 C 0.160747 5.075149 0.332707 0.332692 0.259551 -0.033323 15 H -0.031598 0.332707 0.520804 -0.043027 -0.032506 -0.000995 16 H -0.031601 0.332692 -0.043027 0.520826 -0.032521 -0.000993 17 O -0.038659 0.259551 -0.032506 -0.032521 8.107514 0.258167 18 H 0.003032 -0.033323 -0.000995 -0.000993 0.258167 0.371008 Mulliken atomic charges: 1 1 C -0.430325 2 H 0.256569 3 H 0.292252 4 H 0.262020 5 C -0.430257 6 H 0.292265 7 H 0.256547 8 H 0.261991 9 C -0.427048 10 H 0.265404 11 H 0.265401 12 H 0.274842 13 N -0.547795 14 C 0.056964 15 H 0.248359 16 H 0.248367 17 O -0.549123 18 H 0.403568 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.380516 5 C 0.380546 9 C 0.378599 13 N -0.547795 14 C 0.553690 17 O -0.145555 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Mulliken atomic spin densities: 1 1 C 0.000000 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 C 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 N 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 H 0.000000 Sum of Mulliken atomic spin densities = 0.00000 Electronic spatial extent (au): = 3942.6681 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 14.7668 Y= -16.6682 Z= -1.5472 Tot= 22.3222 Quadrupole moment (field-independent basis, Debye-Ang): XX= 13.8398 YY= 29.9517 ZZ= -26.8402 XY= -49.6849 XZ= -5.6914 YZ= 0.6961 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.1893 YY= 24.3013 ZZ= -32.4906 XY= -49.6849 XZ= -5.6914 YZ= 0.6961 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -133.6898 YYY= 80.3762 ZZZ= 4.3169 XYY= 91.0459 XXY= -46.8642 XXZ= -15.5126 XZZ= -75.2652 YZZ= 98.0965 YYZ= 3.6912 XYZ= 4.1652 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1323.7837 YYYY= -1446.4257 ZZZZ= -192.7042 XXXY= 438.6014 XXXZ= -31.3424 YYYX= 209.8150 YYYZ= -9.7928 ZZZX= 8.2438 ZZZY= -7.0559 XXYY= -131.8231 XXZZ= -278.8688 YYZZ= -410.5346 XXYZ= 13.6210 YYXZ= 4.7146 ZZXY= 284.3335 N-N= 2.837525437768D+02 E-N=-1.839227112532D+03 KE= 4.276256775728D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00000 0.00000 0.00000 0.00000 2 H(1) 0.00000 0.00000 0.00000 0.00000 3 H(1) 0.00000 0.00000 0.00000 0.00000 4 H(1) 0.00000 0.00000 0.00000 0.00000 5 C(13) 0.00000 0.00000 0.00000 0.00000 6 H(1) 0.00000 0.00000 0.00000 0.00000 7 H(1) 0.00000 0.00000 0.00000 0.00000 8 H(1) 0.00000 0.00000 0.00000 0.00000 9 C(13) 0.00000 0.00000 0.00000 0.00000 10 H(1) 0.00000 0.00000 0.00000 0.00000 11 H(1) 0.00000 0.00000 0.00000 0.00000 12 H(1) 0.00000 0.00000 0.00000 0.00000 13 N(14) 0.00000 0.00000 0.00000 0.00000 14 C(13) 0.00000 0.00000 0.00000 0.00000 15 H(1) 0.00000 0.00000 0.00000 0.00000 16 H(1) 0.00000 0.00000 0.00000 0.00000 17 O(17) 0.00000 0.00000 0.00000 0.00000 18 H(1) 0.00000 0.00000 0.00000 0.00000 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 4 Atom 0.000000 0.000000 0.000000 5 Atom 0.000000 0.000000 0.000000 6 Atom 0.000000 0.000000 0.000000 7 Atom 0.000000 0.000000 0.000000 8 Atom 0.000000 0.000000 0.000000 9 Atom 0.000000 0.000000 0.000000 10 Atom 0.000000 0.000000 0.000000 11 Atom 0.000000 0.000000 0.000000 12 Atom 0.000000 0.000000 0.000000 13 Atom 0.000000 0.000000 0.000000 14 Atom 0.000000 0.000000 0.000000 15 Atom 0.000000 0.000000 0.000000 16 Atom 0.000000 0.000000 0.000000 17 Atom 0.000000 0.000000 0.000000 18 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 4 Atom 0.000000 0.000000 0.000000 5 Atom 0.000000 0.000000 0.000000 6 Atom 0.000000 0.000000 0.000000 7 Atom 0.000000 0.000000 0.000000 8 Atom 0.000000 0.000000 0.000000 9 Atom 0.000000 0.000000 0.000000 10 Atom 0.000000 0.000000 0.000000 11 Atom 0.000000 0.000000 0.000000 12 Atom 0.000000 0.000000 0.000000 13 Atom 0.000000 0.000000 0.000000 14 Atom 0.000000 0.000000 0.000000 15 Atom 0.000000 0.000000 0.000000 16 Atom 0.000000 0.000000 0.000000 17 Atom 0.000000 0.000000 0.000000 18 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 2 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 5 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 6 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 7 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 8 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 9 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 10 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 11 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 12 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 13 N(14) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 14 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 15 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 16 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 17 O(17) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 18 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- 1\1\GINC-CX1-7-36-2\FOpt\UB3LYP\3-21G\C4H12N1O1(1+)\SCAN-USER-1\21-Jan -2013\0\\# opt ub3lyp/3-21g nosymm geom=connectivity\\CO1\\1,1\C,3.396 971495,-2.8923312375,1.3091431735\H,4.4874561074,-2.9394570689,1.31472 71353\H,3.0572996366,-1.8597784915,1.2664277758\H,2.9868172792,-3.4195 980789,2.1705408089\C,1.3612246665,-3.623469258,0.0516811974\H,1.01599 25195,-2.5928657506,0.0083987718\H,1.0259707338,-4.1794044695,-0.82582 92327\H,1.0401159351,-4.1218726498,0.9664229225\C,3.4587285186,-4.9970 952878,-0.0550327566\H,3.0883476309,-5.4644586463,-0.9690542332\H,4.54 84676614,-4.9388688565,-0.0665871062\H,3.1214830952,-5.5583485745,0.81 71857638\N,2.8936677276,-3.5852280585,0.0377727355\C,3.3562020888,-2.7 750673242,-1.1833883947\H,4.4518466394,-2.7814360373,-1.1610614265\H,2 .984463965,-3.3079502125,-2.065930612\O,2.7701656078,-1.4927796515,-0. 9794773448\H,3.0005671921,-0.8682464062,-1.7163067679\\Version=EM64L-G 09RevC.01\HF=-287.8063322\S2=0.\S2-1=0.\S2A=0.\RMSD=3.782e-09\RMSF=7.0 05e-06\Dipole=0.375281,-0.4514088,-0.3457165\Quadrupole=6.0885715,18.0 674218,-24.1559934,-36.939511,-4.2313946,0.5175278\PG=C01 [X(C4H12N1O1 )]\\@ IMAGINATION WILL OFTEN CARRY US TO WORLDS THAT NEVER WERE. BUT WITHOUT IT, WE GO NOWHERE. -- CARL SAGAN (COSMOS) Job cpu time: 0 days 0 hours 45 minutes 22.4 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 21 17:48:03 2013.