Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/69617/Gau-15521.inp -scrdir=/home/scan-user-1/run/69617/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 15522. 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.3657083.cx1b/rwf ------------------------------------------ # opt b3lyp/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=-5/1,2,3; 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=-5/1,2,3; 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=5831638. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -287.660510782 A.U. after 13 cycles Convg = 0.9251D-08 -V/T = 2.0073 ********************************************************************** 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 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 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=-1.228010573193D+03 KE= 2.855799063476D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 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. 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 ints in memory in canonical form, NReq=5831638. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -287.744512099 A.U. after 13 cycles Convg = 0.6157D-08 -V/T = 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 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 288.2587257966 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. 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 ints in memory in canonical form, NReq=5831638. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -287.725767897 A.U. after 13 cycles Convg = 0.6136D-08 -V/T = 2.0073 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 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. 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 ints in memory in canonical form, NReq=5831638. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -287.763151580 A.U. after 14 cycles Convg = 0.2828D-08 -V/T = 2.0087 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 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 284.7557927322 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. 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 ints in memory in canonical form, NReq=5831638. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -287.775623029 A.U. after 12 cycles Convg = 0.9192D-08 -V/T = 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 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 282.2507148514 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. 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 ints in memory in canonical form, NReq=5832222. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -287.793068888 A.U. after 14 cycles Convg = 0.2536D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 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 283.7808138400 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. 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 ints in memory in canonical form, NReq=5831784. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -287.798345130 A.U. after 13 cycles Convg = 0.4992D-08 -V/T = 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 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 281.8037992633 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. 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 ints in memory in canonical form, NReq=5831784. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -287.804248390 A.U. after 12 cycles Convg = 0.9234D-08 -V/T = 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 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 283.1571620120 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. 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 ints in memory in canonical form, NReq=5831784. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -287.805875860 A.U. after 11 cycles Convg = 0.6334D-08 -V/T = 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 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=-7.35008960D-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 283.9384476937 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. 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 ints in memory in canonical form, NReq=5831638. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -287.806201407 A.U. after 11 cycles Convg = 0.6490D-08 -V/T = 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 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=-1.44572307D-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 283.6935325295 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. 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 ints in memory in canonical form, NReq=5831638. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -287.806269561 A.U. after 10 cycles Convg = 0.7791D-08 -V/T = 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 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 -0.000860234 -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=-1.72531424D-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 283.7156473762 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. 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 ints in memory in canonical form, NReq=5831638. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -287.806287735 A.U. after 9 cycles Convg = 0.7078D-08 -V/T = 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 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=-2.39011861D-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 283.6505028181 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=5831638. SCF Done: E(RB3LYP) = -287.806290373 A.U. after 8 cycles Convg = 0.2848D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 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=-4.78265944D-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 283.6592750011 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=5831638. SCF Done: E(RB3LYP) = -287.806290930 A.U. after 7 cycles Convg = 0.5262D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 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 283.6642701124 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=5831638. SCF Done: E(RB3LYP) = -287.806291474 A.U. after 7 cycles Convg = 0.6628D-08 -V/T = 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 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=-9.35587707D-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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=5831638. SCF Done: E(RB3LYP) = -287.806291906 A.U. after 7 cycles Convg = 0.7524D-08 -V/T = 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 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=-1.84281216D-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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=5831638. SCF Done: E(RB3LYP) = -287.806292575 A.U. after 8 cycles Convg = 0.2927D-08 -V/T = 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 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=-4.40318484D-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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=5831638. SCF Done: E(RB3LYP) = -287.806293520 A.U. after 8 cycles Convg = 0.4843D-08 -V/T = 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 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=-9.39953622D-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 283.7021025480 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. 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 ints in memory in canonical form, NReq=5831638. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -287.806295481 A.U. after 10 cycles Convg = 0.2461D-08 -V/T = 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 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 0.000281732 0.000389039 -0.000694460 14 6 -0.000334335 -0.000255073 0.000860398 15 1 0.000243091 -0.000062411 -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=-1.99271048D-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=-1.737005D-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 283.7330957130 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. 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 ints in memory in canonical form, NReq=5831638. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -287.806298289 A.U. after 10 cycles Convg = 0.2472D-08 -V/T = 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 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 -0.000516992 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 0.001280514 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=-4.37967952D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.45054 -2.81463 0.00000 3.48200 -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=-1.926265D-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 283.6753727226 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. 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 ints in memory in canonical form, NReq=5831638. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -287.806295155 A.U. after 10 cycles Convg = 0.8028D-08 -V/T = 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 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 0.000045303 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 -0.000612423 ------------------------------------------------------------------- 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=-1.52843434D-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=-2.267957D-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 283.6642957792 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=5831638. SCF Done: E(RB3LYP) = -287.806293231 A.U. after 8 cycles Convg = 0.5407D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 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 -0.000407997 ------------------------------------------------------------------- Cartesian Forces: Max 0.000742660 RMS 0.000142340 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 3.28575 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=-1.91151777D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.04465 -0.52059 1.28480 -3.21028 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=-2.565661D-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 283.6661850686 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=5831638. SCF Done: E(RB3LYP) = -287.806293171 A.U. after 7 cycles Convg = 0.4373D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 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 0.000197057 -0.000264213 15 1 0.000003748 -0.000006357 -0.000008244 16 1 0.000015535 -0.000005322 -0.000007147 17 8 -0.000322499 0.000013521 0.000516902 18 1 0.000279504 -0.000326035 -0.000191818 ------------------------------------------------------------------- Cartesian Forces: Max 0.000516902 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 0.92050 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=-1.80468855D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.44913 0.17019 -1.83689 0.92028 -0.70271 Iteration 1 RMS(Cart)= 0.00235646 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=-2.663385D-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 3.231400 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 283.6726040872 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=5831638. SCF Done: E(RB3LYP) = -287.806296632 A.U. after 8 cycles Convg = 0.4917D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 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 8.9104D-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 --- 0.33213 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 -0.10141 D5 D8 D3 D6 D9 1 -0.09701 -0.09472 -0.07287 -0.06848 -0.06619 Use linear search instead of GDIIS. RFO step: Lambda=-1.74554420D-02 EMin=-1.74553318D-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)= 0.02575378 RMS(Int)= 0.00109481 Iteration 2 RMS(Cart)= 0.00100460 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 -0.16406 -0.16406 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 0.01944 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 1.92748 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 2.04148 A30 2.00119 0.00012 0.00000 0.02854 0.02827 2.02946 A31 4.23095 0.00044 0.00000 -0.05000 -0.05000 4.18095 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 1.05287 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 0.123951 0.001800 NO RMS Displacement 0.025807 0.001200 NO Predicted change in Energy=-7.919738D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.402072 -2.918121 1.319913 2 1 0 4.492528 -2.981043 1.337975 3 1 0 3.090577 -1.874847 1.303630 4 1 0 2.997450 -3.428395 2.196273 5 6 0 1.376697 -3.606057 0.054626 6 1 0 1.042286 -2.568928 0.025409 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 -0.988206 11 1 0 4.536770 -4.923931 -0.080651 12 1 0 3.119227 -5.571966 0.792875 13 7 0 2.887501 -3.592555 0.064754 14 6 0 3.385863 -2.739456 -1.207261 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 -1.019462 18 1 0 2.859418 -0.940268 -1.763430 --------------------------------------------------------------------- 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 2.512189 3.045325 1.090102 7 H 3.430373 4.250427 3.738616 3.678999 1.092513 8 H 2.690123 3.675008 3.063926 2.433859 1.091939 9 C 2.483830 2.656840 3.411243 2.779083 2.485725 10 H 3.429122 3.665565 4.232189 3.763516 2.702311 11 H 2.696738 2.406090 3.647550 3.128980 3.426536 12 H 2.720416 2.982611 3.732342 2.565005 2.728776 13 N 1.514949 2.138025 2.127575 2.140656 1.510897 14 C 2.533534 2.785910 2.671950 3.494216 2.525887 15 H 2.674814 2.472895 2.952457 3.688983 3.406824 16 H 3.421177 3.718986 3.655850 4.252738 2.681940 17 O 2.819748 3.268678 2.376146 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 2.667287 2.782188 0.000000 10 H 3.654252 2.420850 3.132173 1.093037 0.000000 11 H 4.215295 3.671209 3.765315 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 2.513909 2.720205 15 H 3.627665 3.708715 4.239196 2.618401 2.969432 16 H 2.957617 2.477956 3.697268 2.628784 2.370935 17 O 2.342652 3.244189 3.763561 3.702989 3.985204 18 H 3.025631 3.815837 4.560604 4.419613 4.563881 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 2.354100 3.621300 2.130355 1.091950 0.000000 16 H 2.970157 3.634621 2.140995 1.093104 1.803373 17 O 3.982440 4.507516 2.397093 1.415739 2.144479 18 H 4.638408 5.296680 3.221440 1.955389 2.554720 16 17 18 16 H 0.000000 17 O 2.137650 0.000000 18 H 2.398493 0.906010 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): 4.5049258 2.6647926 2.6508020 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 283.2915818723 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. 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 ints in memory in canonical form, NReq=5831638. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -287.796011741 A.U. after 12 cycles Convg = 0.4851D-08 -V/T = 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003240387 0.004321534 0.008035399 2 1 -0.000241758 -0.000241534 -0.001705102 3 1 -0.000931735 -0.000157894 -0.002027741 4 1 -0.001292300 -0.001026671 -0.001496580 5 6 -0.010289176 0.001617446 0.002462598 6 1 0.000492985 -0.000869749 -0.001271865 7 1 0.001463891 0.000964302 -0.000504363 8 1 0.001957685 -0.000234052 0.000332143 9 6 0.003478492 -0.010652399 0.000619844 10 1 0.000358953 0.000474269 0.000758024 11 1 -0.000667398 -0.000376749 -0.000209925 12 1 0.000403347 0.000870610 -0.001063934 13 7 0.005374820 0.018116638 -0.019454061 14 6 -0.009667161 -0.014746630 0.021038524 15 1 0.002323427 0.005666175 -0.002410795 16 1 -0.000180258 0.003112930 -0.003628818 17 8 0.000542959 -0.063833983 0.082059257 18 1 0.003632840 0.056995757 -0.081532604 ------------------------------------------------------------------- Cartesian Forces: Max 0.082059257 RMS 0.020473187 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.099542599 RMS 0.011269306 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)= 0.00437873 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 2.67153 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 1.92748 -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 2.04148 -0.00379 0.00000 -0.00190 -0.00190 2.03958 A30 2.02946 -0.00171 0.00000 -0.00086 -0.00086 2.02860 A31 4.18095 -0.00018 0.00000 -0.00009 -0.00009 4.18086 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 1.05287 -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=-5.664474D-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 4.493203 -2.980568 1.337854 3 1 0 3.090842 -1.874174 1.302650 4 1 0 2.997396 -3.427980 2.196097 5 6 0 1.375422 -3.605618 0.054523 6 1 0 1.041116 -2.568724 0.025112 7 1 0 1.025001 -4.151449 -0.824420 8 1 0 1.012557 -4.099519 0.958161 9 6 0 3.446418 -4.981332 -0.066496 10 1 0 3.074058 -5.435124 -0.988230 11 1 0 4.537526 -4.927302 -0.080852 12 1 0 3.119849 -5.574077 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 3.007239 -3.315267 -2.053600 17 8 0 2.817963 -1.460842 -1.011537 18 1 0 2.859218 -0.928678 -1.776127 --------------------------------------------------------------------- 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 2.716074 3.716156 2.513142 3.046069 1.089851 7 H 3.431865 4.251449 3.738730 3.679303 1.092368 8 H 2.691162 3.675747 3.064326 2.433729 1.091866 9 C 2.487137 2.659138 3.414004 2.780980 2.489228 10 H 3.431858 3.667354 4.234238 3.764896 2.705511 11 H 2.700259 2.409245 3.650830 3.131208 3.429880 12 H 2.723514 2.984948 3.735034 2.567314 2.731723 13 N 1.515980 2.138357 2.127532 2.140670 1.512587 14 C 2.529384 2.782094 2.667621 3.489060 2.522984 15 H 2.673845 2.471544 2.950345 3.687815 3.407675 16 H 3.420391 3.717805 3.653512 4.251204 2.681662 17 O 2.810943 3.261233 2.366594 3.767061 2.795974 18 H 3.720051 4.071491 3.229006 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 3.134018 1.092782 0.000000 11 H 4.218887 3.673237 3.766986 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 2.651648 2.774895 3.484493 2.512165 2.719810 15 H 3.628229 3.709269 4.238989 2.620508 2.972055 16 H 2.957027 2.477772 3.696554 2.630064 2.373451 17 O 2.336499 3.238687 3.755239 3.698907 3.982593 18 H 3.039689 3.828362 4.576104 4.437528 4.579847 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 2.971897 3.635188 2.139547 1.093432 1.803283 17 O 3.979877 4.501557 2.388826 1.413715 2.141829 18 H 4.656143 5.314600 3.237972 1.972840 2.566072 16 17 18 16 H 0.000000 17 O 2.135560 0.000000 18 H 2.407221 0.932469 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): 4.5018706 2.6693021 2.6562641 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 283.2558961437 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. 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 ints in memory in canonical form, NReq=5831638. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -287.800466848 A.U. after 10 cycles Convg = 0.8709D-08 -V/T = 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002899981 0.003845050 0.007736271 2 1 -0.000225789 -0.000231339 -0.001645261 3 1 -0.000866460 -0.000202521 -0.001925457 4 1 -0.001208232 -0.000940919 -0.001413171 5 6 -0.009498442 0.001276172 0.002651175 6 1 0.000557689 -0.000752097 -0.001240058 7 1 0.001422010 0.000882382 -0.000533954 8 1 0.001877298 -0.000252068 0.000294056 9 6 0.002958637 -0.009560795 0.000863829 10 1 0.000240557 0.000541889 0.000597676 11 1 -0.000578831 -0.000177053 -0.000206402 12 1 0.000278754 0.000840197 -0.000854745 13 7 0.005253085 0.016297190 -0.018523319 14 6 -0.008288872 -0.015213577 0.018932074 15 1 0.002098024 0.005288100 -0.002268143 16 1 -0.000114751 0.002894794 -0.003333272 17 8 0.000834546 -0.040360441 0.052501324 18 1 0.002360796 0.035825036 -0.051632623 ------------------------------------------------------------------- Cartesian Forces: Max 0.052501324 RMS 0.013607716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.062887862 RMS 0.007406869 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)= 0.00455342 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 2.67153 -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 4.18086 0.00042 0.00000 0.00033 0.00033 4.18119 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 0.062888 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=-2.859521D-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 4.494181 -2.979409 1.337095 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 1.039652 -2.568119 0.023976 7 1 0 1.024492 -4.150629 -0.825197 8 1 0 1.012668 -4.098689 0.958117 9 6 0 3.447569 -4.984669 -0.066926 10 1 0 3.075036 -5.438220 -0.988303 11 1 0 4.538483 -4.931650 -0.081205 12 1 0 3.120472 -5.576386 0.791826 13 7 0 2.888567 -3.591933 0.063794 14 6 0 3.383788 -2.744902 -1.196962 15 1 0 4.472386 -2.814655 -1.126965 16 1 0 3.007487 -3.313796 -2.052168 17 8 0 2.816434 -1.467298 -1.001286 18 1 0 2.858473 -0.918334 -1.786405 --------------------------------------------------------------------- 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 2.718788 3.718496 2.514301 3.046973 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 2.662281 3.417737 2.783509 2.493961 10 H 3.435612 3.669768 4.236897 3.766678 2.709717 11 H 2.705030 2.413459 3.655213 3.134158 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 2.672553 2.469658 2.947340 3.686216 3.408891 16 H 3.419301 3.716070 3.650101 4.249003 2.681328 17 O 2.798894 3.251052 2.353165 3.753683 2.786298 18 H 3.733627 4.084094 3.239294 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 2.672434 2.786470 0.000000 10 H 3.661281 2.426773 3.136280 1.092440 0.000000 11 H 4.223642 3.675819 3.769002 1.092294 1.794747 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 2.771382 3.478407 2.509503 2.718976 15 H 3.628926 3.709968 4.238627 2.623527 2.975720 16 H 2.956143 2.477502 3.695561 2.631858 2.376879 17 O 2.328072 3.231459 3.743934 3.693678 3.979355 18 H 3.050800 3.838637 4.588470 4.454068 4.594914 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 2.362129 3.624443 2.128509 1.093074 0.000000 16 H 2.974239 3.635984 2.137475 1.093901 1.803073 17 O 3.976649 4.493583 2.377745 1.411542 2.138537 18 H 4.672991 5.330419 3.251504 1.989912 2.575967 16 17 18 16 H 0.000000 17 O 2.133169 0.000000 18 H 2.414761 0.958928 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): 4.4980982 2.6759491 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 283.2792969087 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=5831784. SCF Done: E(RB3LYP) = -287.803338085 A.U. after 9 cycles Convg = 0.7223D-08 -V/T = 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002415970 0.003188062 0.007290092 2 1 -0.000200894 -0.000212344 -0.001547513 3 1 -0.000765224 -0.000273221 -0.001766225 4 1 -0.001086979 -0.000822698 -0.001289246 5 6 -0.008391417 0.000809514 0.002887319 6 1 0.000627145 -0.000592334 -0.001182954 7 1 0.001345056 0.000768196 -0.000564879 8 1 0.001749586 -0.000276200 0.000238370 9 6 0.002267950 -0.008097575 0.001193006 10 1 0.000091278 0.000613645 0.000387307 11 1 -0.000457142 0.000070693 -0.000201101 12 1 0.000120191 0.000789832 -0.000584432 13 7 0.005064719 0.013826445 -0.017164772 14 6 -0.006553866 -0.015514692 0.016263929 15 1 0.001753224 0.004795775 -0.002052876 16 1 -0.000059647 0.002655589 -0.002927401 17 8 0.000763621 -0.019727918 0.027579162 18 1 0.001316430 0.017999232 -0.026557787 ------------------------------------------------------------------- Cartesian Forces: Max 0.027579162 RMS 0.008082035 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.032106856 RMS 0.004257095 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)= 0.00560071 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 4.18119 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=-1.308645D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.405762 -2.911930 1.320239 2 1 0 4.495800 -2.976933 1.334992 3 1 0 3.091753 -1.869608 1.295274 4 1 0 2.996829 -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 -0.826951 8 1 0 1.013417 -4.096875 0.957728 9 6 0 3.449168 -4.989539 -0.067709 10 1 0 3.076130 -5.442703 -0.988472 11 1 0 4.539780 -4.937953 -0.081824 12 1 0 3.120909 -5.578986 0.791194 13 7 0 2.889732 -3.590799 0.061779 14 6 0 3.381966 -2.750437 -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 -1.475956 -0.986416 18 1 0 2.856756 -0.910408 -1.792230 --------------------------------------------------------------------- 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 1.797376 0.000000 5 C 2.495016 3.435287 2.740465 2.694202 0.000000 6 H 2.723008 3.722007 2.515733 3.048065 1.088896 7 H 3.437171 4.254590 3.738509 3.679693 1.091876 8 H 2.694220 3.677443 3.064986 2.431805 1.091542 9 C 2.498948 2.667131 3.423366 2.787209 2.501148 10 H 3.441455 3.673414 4.240607 3.769112 2.715785 11 H 2.712295 2.419690 3.661683 3.138432 3.441116 12 H 2.733901 2.992778 3.743585 2.574205 2.740919 13 N 1.520154 2.139476 2.127163 2.140712 1.518789 14 C 2.513659 2.767309 2.650906 3.469201 2.511882 15 H 2.670721 2.466721 2.942406 3.683807 3.410949 16 H 3.417643 3.713109 3.644272 4.245383 2.681041 17 O 2.780745 3.235648 2.331967 3.733280 2.772401 18 H 3.740984 4.091028 3.241600 4.713851 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 2.676469 2.789490 0.000000 10 H 3.666827 2.431009 3.139066 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 1.512022 2.137129 14 C 2.644258 2.765343 3.468077 2.504676 2.716926 15 H 3.629825 3.710914 4.237879 2.628641 2.981655 16 H 2.954642 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 4.608238 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 2.369620 3.627657 2.126802 1.094153 0.000000 16 H 2.977844 3.637376 2.134080 1.094667 1.802448 17 O 3.972543 4.482051 2.361561 1.409704 2.134109 18 H 4.688195 5.342235 3.259285 2.006616 2.582724 16 17 18 16 H 0.000000 17 O 2.130491 0.000000 18 H 2.419603 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): 4.4931444 2.6863612 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 283.4027460232 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. 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 ints in memory in canonical form, NReq=5831784. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -287.804965393 A.U. after 10 cycles Convg = 0.7865D-08 -V/T = 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001612763 0.002121085 0.006477811 2 1 -0.000156368 -0.000166730 -0.001354413 3 1 -0.000581889 -0.000375338 -0.001470876 4 1 -0.000880576 -0.000631950 -0.001065470 5 6 -0.006581185 0.000086236 0.003196141 6 1 0.000689464 -0.000338883 -0.001070698 7 1 0.001174981 0.000590336 -0.000584846 8 1 0.001497702 -0.000311159 0.000143801 9 6 0.001241333 -0.005874011 0.001678235 10 1 -0.000102754 0.000673915 0.000088855 11 1 -0.000271998 0.000388220 -0.000194648 12 1 -0.000094420 0.000689963 -0.000206422 13 7 0.004660147 0.010054549 -0.014759739 14 6 -0.004094457 -0.014977877 0.012171157 15 1 0.001154445 0.004029316 -0.001643328 16 1 -0.000051399 0.002347038 -0.002261372 17 8 0.000307801 -0.001341867 0.006382593 18 1 0.000476409 0.003037159 -0.005526781 ------------------------------------------------------------------- Cartesian Forces: Max 0.014977877 RMS 0.004301488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.011579780 RMS 0.001958129 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)= 0.00896315 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 -0.00046 -0.00046 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 0.00663 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 0.00180 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 0.00270 3.14088 Item Value Threshold Converged? Maximum Force 0.011580 0.000450 NO RMS Force 0.001958 0.000300 NO Maximum Displacement 0.041457 0.001800 NO RMS Displacement 0.008983 0.001200 NO Predicted change in Energy=-4.771718D-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 -0.988829 11 1 0 4.541268 -4.947413 -0.082800 12 1 0 3.119595 -5.580666 0.791353 13 7 0 2.892219 -3.588291 0.056262 14 6 0 3.378398 -2.762016 -1.171942 15 1 0 4.472670 -2.805516 -1.127134 16 1 0 3.010380 -3.305817 -2.049510 17 8 0 2.811862 -1.484677 -0.964478 18 1 0 2.853967 -0.913227 -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 2.694607 0.000000 6 H 2.730257 3.727492 2.516606 3.048481 1.087746 7 H 3.442961 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 3.144214 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 2.494932 2.748822 2.630055 3.444468 2.498474 15 H 2.668883 2.462296 2.933155 3.680521 3.415441 16 H 3.415466 3.707292 3.632364 4.238783 2.682202 17 O 2.754133 3.212338 2.296557 3.702243 2.755406 18 H 3.727994 4.078560 3.219606 4.697313 3.576578 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 3.447016 2.493744 2.710385 15 H 3.630661 3.712075 4.236007 2.639611 2.993109 16 H 2.951933 2.477508 3.692414 2.641599 2.392438 17 O 2.298598 3.210305 3.704238 3.681026 3.973468 18 H 3.044901 3.836556 4.582886 4.469617 4.610522 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 2.984359 3.641067 2.127917 1.096030 1.799825 17 O 3.969728 4.467076 2.339564 1.412656 2.128228 18 H 4.691991 5.337280 3.246995 2.016760 2.575280 16 17 18 16 H 0.000000 17 O 2.129144 0.000000 18 H 2.412384 0.999744 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): 4.4875047 2.7010263 2.6978895 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 283.7037592304 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. 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 ints in memory in canonical form, NReq=5831638. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -287.805839185 A.U. after 10 cycles Convg = 0.8770D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019709 -0.000006325 0.004433440 2 1 -0.000061398 -0.000009562 -0.000843735 3 1 -0.000182238 -0.000391834 -0.000779675 4 1 -0.000446336 -0.000258026 -0.000535640 5 6 -0.002960574 -0.001107861 0.003428297 6 1 0.000615209 0.000139196 -0.000814692 7 1 0.000666601 0.000302229 -0.000487725 8 1 0.000816389 -0.000347486 -0.000045009 9 6 -0.000370398 -0.002116960 0.002347155 10 1 -0.000257328 0.000569304 -0.000278478 11 1 0.000003907 0.000641897 -0.000197617 12 1 -0.000322016 0.000433156 0.000255644 13 7 0.003324644 0.003948334 -0.009201778 14 6 -0.000378133 -0.009634528 0.003999345 15 1 0.000007494 0.002472578 -0.000549681 16 1 -0.000326638 0.001764268 -0.000890702 17 8 -0.000321134 0.007559228 -0.004373120 18 1 0.000172238 -0.003957606 0.004533973 ------------------------------------------------------------------- Cartesian Forces: Max 0.009634528 RMS 0.002724432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005970527 RMS 0.001139130 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)= 0.00797082 RMS(Int)= 0.00019967 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 2.07076 R16 2.66953 0.00323 0.00000 0.02705 0.02705 2.69659 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 0.00629 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 -0.00599 -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=-4.653497D-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 1.363997 -3.603623 0.051243 6 1 0 1.035459 -2.567458 0.014861 7 1 0 1.027615 -4.153199 -0.829863 8 1 0 1.027618 -4.099513 0.962228 9 6 0 3.449068 -4.998864 -0.067786 10 1 0 3.070417 -5.447704 -0.987965 11 1 0 4.539193 -4.945525 -0.081441 12 1 0 3.112730 -5.573738 0.796760 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 -3.295384 -2.054799 17 8 0 2.817463 -1.470407 -0.969951 18 1 0 2.861247 -0.927141 -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 2.507656 3.443041 2.739081 2.688720 0.000000 6 H 2.730730 3.725889 2.510983 3.042858 1.087611 7 H 3.444368 4.254088 3.732009 3.670701 1.091574 8 H 2.689678 3.667970 3.056127 2.409783 1.090390 9 C 2.514254 2.674771 3.429747 2.787335 2.511649 10 H 3.452602 3.677939 4.239392 3.764855 2.718906 11 H 2.722649 2.424576 3.666497 3.138938 3.449663 12 H 2.737475 2.994944 3.739902 2.563529 2.737739 13 N 1.532266 2.140932 2.124400 2.141710 1.529930 14 C 2.489760 2.740917 2.620947 3.433543 2.494368 15 H 2.677213 2.468244 2.932536 3.687206 3.421837 16 H 3.421724 3.708144 3.628004 4.240919 2.692395 17 O 2.766505 3.218732 2.298859 3.712901 2.775970 18 H 3.714957 4.061630 3.203636 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 3.666404 2.423588 3.129520 1.091587 0.000000 11 H 4.235638 3.676833 3.759806 1.091515 1.797575 12 H 3.736862 3.001922 2.558986 1.091349 1.789669 13 N 2.120530 2.139713 2.138783 1.520744 2.137540 14 C 2.628456 2.746116 3.436183 2.486047 2.701695 15 H 3.629457 3.713274 4.236694 2.652250 3.002268 16 H 2.953517 2.485416 3.700006 2.653373 2.402901 17 O 2.312771 3.228088 3.721432 3.696327 3.985373 18 H 3.038497 3.829548 4.574471 4.454610 4.593554 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 2.695188 3.432565 1.543161 0.000000 15 H 2.394737 3.645559 2.125910 1.095550 0.000000 16 H 2.991148 3.651338 2.129535 1.095796 1.794694 17 O 3.978725 4.477251 2.352266 1.426972 2.125229 18 H 4.672850 5.317410 3.228233 2.007880 2.548277 16 17 18 16 H 0.000000 17 O 2.132040 0.000000 18 H 2.389372 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): 4.4900857 2.6901862 2.6880555 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 283.5579501236 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. 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 ints in memory in canonical form, NReq=5831638. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -287.805834985 A.U. after 10 cycles Convg = 0.9776D-08 -V/T = 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000861326 -0.001307016 0.001071440 2 1 -0.000006399 0.000290487 -0.000141400 3 1 0.000102424 0.000324205 -0.000129572 4 1 -0.000108465 -0.000005555 -0.000047064 5 6 -0.000197411 -0.000662903 0.002054292 6 1 -0.000007502 0.000113182 -0.000574543 7 1 -0.000132478 0.000359934 -0.000022590 8 1 -0.000079719 -0.000179835 -0.000149813 9 6 -0.000333473 -0.001122462 0.001759047 10 1 0.000334157 -0.000118732 0.000194613 11 1 -0.000148566 -0.000294809 -0.000234935 12 1 0.000142853 0.000076123 -0.000307787 13 7 0.001372324 0.004695533 -0.004665659 14 6 -0.000061980 0.001710475 -0.001667633 15 1 0.000117853 0.000635622 0.000923949 16 1 -0.001117523 0.000388328 0.000149205 17 8 -0.000221700 -0.013831760 0.016665685 18 1 0.001206930 0.008929183 -0.014877233 ------------------------------------------------------------------- Cartesian Forces: Max 0.016665685 RMS 0.003943461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.017363364 RMS 0.002079534 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)= 0.00498124 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 2.07076 0.00006 0.00000 0.00018 0.00018 2.07093 R16 2.69659 -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 0.00046 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 0.00071 0.00071 -0.98609 D17 1.15898 -0.00061 0.00000 -0.00176 -0.00176 1.15722 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 0.00095 0.00095 -1.03733 D31 -3.12762 -0.00092 0.00000 -0.00263 -0.00263 -3.13025 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 0.002080 0.000300 NO Maximum Displacement 0.028902 0.001800 NO RMS Displacement 0.004980 0.001200 NO Predicted change in Energy=-1.062054D-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 -1.863405 1.276199 4 1 0 2.990137 -3.420515 2.181893 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 0.960973 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 -2.795157 -1.133544 16 1 0 3.011740 -3.294279 -2.055391 17 8 0 2.813660 -1.483560 -0.954656 18 1 0 2.857647 -0.920552 -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 1.792137 1.804088 0.000000 5 C 2.507128 3.442888 2.738853 2.687200 0.000000 6 H 2.730508 3.725763 2.510674 3.042091 1.087806 7 H 3.444135 4.254551 3.731898 3.669255 1.091389 8 H 2.689106 3.667649 3.055892 2.408052 1.090363 9 C 2.515006 2.675687 3.431496 2.786800 2.513379 10 H 3.453550 3.678883 4.241715 3.764187 2.721919 11 H 2.724766 2.427210 3.669644 3.139636 3.451594 12 H 2.737482 2.995205 3.740675 2.562399 2.738730 13 N 1.532373 2.141071 2.124876 2.141662 1.530570 14 C 2.487749 2.739830 2.619570 3.430949 2.492576 15 H 2.674630 2.466230 2.929907 3.684670 3.420780 16 H 3.420694 3.708446 3.626697 4.239220 2.690574 17 O 2.745993 3.202908 2.279703 3.690648 2.756048 18 H 3.719838 4.068008 3.206363 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 2.559661 1.090847 1.788636 13 N 2.120959 2.140474 2.139802 1.522637 2.139663 14 C 2.626655 2.745454 3.434168 2.486570 2.704084 15 H 3.627699 3.713866 4.235368 2.653792 3.005587 16 H 2.950639 2.484580 3.698447 2.656040 2.407939 17 O 2.293895 3.213153 3.699857 3.682301 3.976119 18 H 3.038263 3.832689 4.577013 4.463934 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 2.697570 3.431742 1.539896 0.000000 15 H 2.398486 3.645874 2.123452 1.095743 0.000000 16 H 2.995476 3.652764 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 2.556398 16 17 18 16 H 0.000000 17 O 2.128276 0.000000 18 H 2.394655 0.999744 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): 4.4922084 2.7057376 2.7040880 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 283.8636984365 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. 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 ints in memory in canonical form, NReq=5831638. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -287.806184567 A.U. after 10 cycles Convg = 0.7968D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000918228 -0.000968078 0.001200102 2 1 0.000032569 0.000224138 -0.000135188 3 1 0.000217376 -0.000215600 -0.000012138 4 1 -0.000053940 -0.000003416 -0.000068792 5 6 -0.000231617 -0.000617688 0.002035204 6 1 0.000048980 -0.000177255 -0.000418309 7 1 -0.000060557 0.000216340 -0.000155679 8 1 0.000025505 -0.000178208 -0.000126362 9 6 -0.000615439 -0.000519719 0.001862269 10 1 0.000101832 -0.000013974 -0.000056482 11 1 0.000009568 -0.000028978 -0.000187095 12 1 0.000007599 -0.000027105 -0.000020231 13 7 0.001464111 0.001261260 -0.003305802 14 6 0.001114390 -0.001880906 -0.001136547 15 1 0.000143316 0.000500600 0.000489584 16 1 -0.000830612 0.000363771 0.000064373 17 8 -0.000493906 0.005595207 -0.004729851 18 1 0.000039053 -0.003530390 0.004700944 ------------------------------------------------------------------- Cartesian Forces: Max 0.005595207 RMS 0.001509389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005866283 RMS 0.000757195 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 -0.86605. Iteration 1 RMS(Cart)= 0.01016638 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 0.00430 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 1.15722 -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 -3.13025 -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 0.005866 0.000450 NO RMS Force 0.000757 0.000300 NO Maximum Displacement 0.045545 0.001800 NO RMS Displacement 0.010163 0.001200 NO Predicted change in Energy=-1.966254D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.406507 -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 -3.605473 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 3.449936 3.681534 4.242540 3.749582 2.721480 11 H 2.722835 2.432298 3.672764 3.126270 3.449355 12 H 2.725832 2.994524 3.728238 2.537502 2.730474 13 N 1.532370 2.141806 2.125485 2.141194 1.530713 14 C 2.493826 2.743046 2.631486 3.435451 2.496803 15 H 2.684626 2.474429 2.948638 3.690841 3.422945 16 H 3.423858 3.715725 3.631498 4.239064 2.686266 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 4.588270 4.464130 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 2.706807 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 4.681058 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): 4.5026539 2.6984861 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 283.7502283100 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. 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 ints in memory in canonical form, NReq=5831638. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -287.806301110 A.U. after 10 cycles Convg = 0.5943D-08 -V/T = 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000048295 0.000007732 0.000609294 2 1 -0.000032656 0.000041623 -0.000088280 3 1 0.000082437 -0.000030981 -0.000039423 4 1 -0.000034112 -0.000027558 -0.000076080 5 6 -0.000431406 -0.000093325 0.000377628 6 1 -0.000017298 0.000002141 -0.000104926 7 1 0.000058583 0.000084611 -0.000027504 8 1 0.000081349 -0.000010179 -0.000016080 9 6 0.000031131 -0.000513233 0.000330758 10 1 0.000004251 0.000055648 -0.000008662 11 1 -0.000024182 0.000051124 -0.000032173 12 1 -0.000024311 0.000083717 -0.000022648 13 7 0.000560374 0.000538948 -0.001258947 14 6 -0.000198220 -0.000817411 0.000955806 15 1 0.000297865 0.000001137 -0.000123977 16 1 -0.000048153 -0.000047690 -0.000266876 17 8 -0.000272935 -0.000186992 0.000463778 18 1 0.000015579 0.000860687 -0.000671687 ------------------------------------------------------------------- Cartesian Forces: Max 0.001258947 RMS 0.000351313 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001038795 RMS 0.000183456 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 0.13834 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 0.47685 Eigenvalue 1 is 1.33D-05 Eigenvector: D7 D1 D9 D3 D33 1 0.24370 0.23375 0.23282 0.22287 0.22280 A32 D36 D4 D32 D30 1 -0.22101 0.21732 0.21720 0.21139 0.20980 En-DIIS/RFO-DIIS IScMMF= 0 using points: 32 31 RFO step: Lambda=-6.26226620D-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)= 0.03474562 RMS(Int)= 0.00225825 Iteration 2 RMS(Cart)= 0.00219148 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 -0.10047 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 0.03408 -1.10448 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 0.03651 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 0.01286 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 1.15437 D16 -0.98237 0.00007 -0.00001 0.00722 0.00721 -0.97516 D17 1.14462 -0.00012 0.00003 0.01204 0.01208 1.15669 D18 -3.04939 0.00000 0.00001 0.01039 0.01040 -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 -0.00157 -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 -0.00275 -0.00277 -1.06504 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 -3.11501 D30 -1.02574 -0.00001 -0.00003 0.03003 0.03000 -0.99574 D31 -3.12527 0.00001 -0.00001 0.03080 0.03079 -3.09448 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 0.206113 0.001800 NO RMS Displacement 0.035327 0.001200 NO Predicted change in Energy=-1.436127D-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 4.491968 -2.912168 1.290780 3 1 0 3.042409 -1.865595 1.284845 4 1 0 3.019669 -3.439397 2.168868 5 6 0 1.356498 -3.618245 0.048973 6 1 0 1.010904 -2.590438 -0.011590 7 1 0 1.021016 -4.185593 -0.820327 8 1 0 1.034382 -4.103746 0.970784 9 6 0 3.450866 -4.997915 -0.058054 10 1 0 3.074977 -5.464439 -0.969782 11 1 0 4.540262 -4.942076 -0.075617 12 1 0 3.118214 -5.560294 0.814716 13 7 0 2.889893 -3.587731 0.039311 14 6 0 3.360921 -2.775991 -1.180851 15 1 0 4.454184 -2.822682 -1.173865 16 1 0 2.958758 -3.280224 -2.065010 17 8 0 2.828574 -1.478905 -0.937787 18 1 0 2.990819 -0.881435 -1.712632 --------------------------------------------------------------------- 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 3.445548 2.727903 2.700385 0.000000 6 H 2.746584 3.730614 2.516575 3.083871 1.086043 7 H 3.444782 4.257451 3.728293 3.672426 1.090924 8 H 2.680653 3.671124 3.023264 2.412080 1.090508 9 C 2.510564 2.693249 3.432440 2.752107 2.510243 10 H 3.451139 3.692167 4.246891 3.735637 2.720196 11 H 2.722765 2.447428 3.682276 3.099672 3.450276 12 H 2.728651 3.020994 3.725260 2.518262 2.731585 13 N 1.534053 2.142242 2.130814 2.138658 1.533729 14 C 2.490725 2.721538 2.647626 3.431789 2.497912 15 H 2.695729 2.466558 2.992386 3.689449 3.424019 16 H 3.422976 3.707765 3.637265 4.237307 2.674026 17 O 2.713262 3.128519 2.266131 3.678499 2.778035 18 H 3.650468 3.924004 3.155329 4.648660 3.642030 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 2.673031 2.774426 0.000000 10 H 3.665844 2.424157 3.127509 1.090956 0.000000 11 H 4.241540 3.675860 3.753525 1.090968 1.794284 12 H 3.734110 2.993561 2.547203 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 2.711838 15 H 3.641565 3.710681 4.235054 2.642597 2.987096 16 H 2.913155 2.474625 3.687473 2.687100 2.446187 17 O 2.323203 3.256873 3.708310 3.680300 3.993273 18 H 3.119984 3.948897 4.627273 4.460345 4.643581 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 2.702648 3.434171 1.539345 0.000000 15 H 2.388595 3.637827 2.122287 1.094282 0.000000 16 H 3.036543 3.676543 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 2.424745 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): 4.4964146 2.7080689 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 283.9123583877 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. 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 ints in memory in canonical form, NReq=5831638. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -287.806178141 A.U. after 11 cycles Convg = 0.5872D-08 -V/T = 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000924359 -0.001717834 0.001123212 2 1 0.000480111 -0.000501014 0.000001950 3 1 -0.000437011 -0.000050770 -0.000375360 4 1 0.000170569 0.000341374 0.000096204 5 6 0.001116894 -0.001628734 0.000989031 6 1 0.000466164 0.001549002 0.000566889 7 1 0.000086985 -0.000569818 -0.000264386 8 1 -0.000444678 0.000305693 -0.000279312 9 6 0.000010243 -0.000891024 0.000687894 10 1 -0.000073332 -0.000045644 -0.000329076 11 1 0.000245892 0.000017336 0.000075635 12 1 -0.000103535 -0.000244865 0.000228848 13 7 0.000452321 0.002545610 -0.002209030 14 6 -0.000601978 -0.001179756 0.002930802 15 1 0.001049081 0.000112735 -0.000106265 16 1 -0.000644259 -0.000224891 -0.000705312 17 8 -0.000463403 0.000411465 -0.001913112 18 1 -0.000385706 0.001771135 -0.000518610 ------------------------------------------------------------------- Cartesian Forces: Max 0.002930802 RMS 0.000940773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003811914 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 0.13173 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=-9.79163398D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.04729 1.10964 -0.15693 Iteration 1 RMS(Cart)= 0.04391163 RMS(Int)= 0.03585683 Iteration 2 RMS(Cart)= 0.02281273 RMS(Int)= 0.01429403 Iteration 3 RMS(Cart)= 0.01477426 RMS(Int)= 0.00075840 Iteration 4 RMS(Cart)= 0.00094892 RMS(Int)= 0.00005409 Iteration 5 RMS(Cart)= 0.00000265 RMS(Int)= 0.00005405 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005405 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 0.00744 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 2.07595 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 -0.00014 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 -0.00479 -0.00669 -0.01163 1.90314 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 1.76688 D1 3.10974 -0.00010 -0.03280 -0.05038 -0.08310 3.02664 D2 0.97793 0.00009 -0.02703 -0.03388 -0.06096 0.91697 D3 -1.10448 -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 -0.02468 -0.02568 -0.05042 3.00828 D6 0.97629 -0.00020 -0.02866 -0.03422 -0.06288 0.91341 D7 1.01963 -0.00012 -0.03431 -0.05016 -0.08443 0.93521 D8 -1.11218 0.00008 -0.02854 -0.03367 -0.06228 -1.17446 D9 3.08860 -0.00025 -0.03252 -0.04221 -0.07474 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 -0.01611 -3.08110 D14 -0.93313 -0.00038 -0.01570 -0.02515 -0.04087 -0.97400 D15 1.15437 -0.00039 -0.01255 -0.02507 -0.03763 1.11675 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 -0.00328 -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 -1.06504 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 -3.11501 -0.00031 -0.02526 -0.05040 -0.07564 3.09254 D30 -0.99574 -0.00095 -0.02676 -0.05358 -0.08041 -1.07615 D31 -3.09448 0.00002 -0.02856 -0.02069 -0.04915 3.13956 D32 -1.03542 -0.00041 -0.02739 -0.04786 -0.07519 -1.11062 D33 1.08384 -0.00104 -0.02888 -0.05105 -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 0.217135 0.001800 NO RMS Displacement 0.055103 0.001200 NO Predicted change in Energy=-1.908878D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.401193 -2.902165 1.318707 2 1 0 4.490472 -2.982019 1.340121 3 1 0 3.082799 -1.861206 1.276797 4 1 0 2.967987 -3.418855 2.174379 5 6 0 1.361308 -3.611949 0.067101 6 1 0 1.024629 -2.575273 0.067064 7 1 0 1.011859 -4.142879 -0.821072 8 1 0 1.044544 -4.133797 0.969503 9 6 0 3.458242 -4.983411 -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 -5.556008 0.790476 13 7 0 2.892944 -3.568210 0.035074 14 6 0 3.337842 -2.754577 -1.170475 15 1 0 4.436284 -2.747937 -1.152667 16 1 0 2.989778 -3.306302 -2.054357 17 8 0 2.718581 -1.487674 -0.986261 18 1 0 3.068458 -0.996337 -1.772509 --------------------------------------------------------------------- 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 2.496286 3.436432 2.737152 2.656939 0.000000 6 H 2.705831 3.714591 2.491869 2.988151 1.089977 7 H 3.439032 4.256654 3.727718 3.650120 1.092177 8 H 2.681912 3.652173 3.068156 2.379601 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 2.721918 2.416577 3.664002 3.148092 3.451687 12 H 2.719883 2.964779 3.726918 2.550981 2.723231 13 N 1.532855 2.144496 2.119383 2.145825 1.532596 14 C 2.494358 2.771891 2.617690 3.430176 2.484626 15 H 2.683820 2.504340 2.918991 3.698008 3.419040 16 H 3.422010 3.725550 3.632292 4.230290 2.691825 17 O 2.789197 3.284010 2.322416 3.712319 2.732089 18 H 3.646712 3.956453 3.169617 4.632129 3.624908 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 3.426688 2.691801 2.764370 0.000000 10 H 3.686087 2.452351 3.119038 1.091593 0.000000 11 H 4.239847 3.695243 3.746193 1.091694 1.794572 12 H 3.717920 3.010427 2.527106 1.090831 1.788504 13 N 2.116022 2.145160 2.147005 1.528001 2.146255 14 C 2.629564 2.731238 3.426509 2.485789 2.705020 15 H 3.627251 3.712481 4.234160 2.666874 3.018217 16 H 2.982724 2.476493 3.689500 2.635219 2.386308 17 O 2.271968 3.160744 3.691799 3.687151 3.971177 18 H 3.170853 3.877572 4.632333 4.350333 4.513290 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 2.711335 3.426122 1.520947 0.000000 15 H 2.426779 3.657663 2.113167 1.098607 0.000000 16 H 2.984884 3.629428 2.108007 1.098543 1.793655 17 O 3.997759 4.458020 2.324254 1.422134 2.136927 18 H 4.524431 5.230944 3.148442 1.877877 2.307218 16 17 18 16 H 0.000000 17 O 2.126449 0.000000 18 H 2.328426 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): 4.5029407 2.7144731 2.7030878 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 284.2096948072 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. 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 ints in memory in canonical form, NReq=5831638. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -287.802566749 A.U. after 12 cycles Convg = 0.7757D-08 -V/T = 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000628185 0.002332886 -0.001055956 2 1 -0.000661358 0.000946084 -0.000507796 3 1 0.001105231 -0.000173579 0.000711962 4 1 -0.000533855 -0.000665009 -0.000204257 5 6 -0.001103726 0.002579862 -0.000139616 6 1 -0.001489526 -0.001986869 -0.001273115 7 1 0.000253886 0.001189632 -0.000000159 8 1 0.001017742 -0.000492405 0.000560675 9 6 -0.000279127 -0.000052784 0.000268804 10 1 -0.000223979 0.000392013 0.000080011 11 1 -0.000179528 0.000429485 -0.000084981 12 1 -0.000138464 0.000403136 0.000005988 13 7 -0.000107166 -0.010636181 0.006118597 14 6 0.001393422 -0.017067761 0.004922826 15 1 -0.001232477 0.002327626 0.000947454 16 1 -0.000704409 0.001574094 0.000528585 17 8 0.009974111 -0.001090723 -0.010868358 18 1 -0.007718962 0.019990492 -0.000010666 ------------------------------------------------------------------- Cartesian Forces: Max 0.019990492 RMS 0.004689896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.022676953 RMS 0.004479912 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)= 0.02806851 RMS(Int)= 0.03769898 Iteration 2 RMS(Cart)= 0.01654471 RMS(Int)= 0.01563843 Iteration 3 RMS(Cart)= 0.01189163 RMS(Int)= 0.00061770 Iteration 4 RMS(Cart)= 0.00088271 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 2.07595 -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 1.90314 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 1.76688 0.02268 0.56934 0.00000 0.56934 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 3.00828 -0.00083 0.02049 0.00000 0.02049 3.02876 D6 0.91341 -0.00058 0.02988 0.00000 0.02988 0.94329 D7 0.93521 -0.00026 0.04532 0.00000 0.04531 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 1.11675 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 -0.00029 -0.01317 0.00000 -0.01317 1.04645 D25 1.05001 0.00071 0.00474 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 3.09254 -0.00268 0.04369 0.00000 0.04368 3.13623 D30 -1.07615 -0.00351 0.04768 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 0.336672 0.001800 NO RMS Displacement 0.051097 0.001200 NO Predicted change in Energy=-2.528682D-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 4.495668 -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 -5.457971 -0.978441 11 1 0 4.540899 -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 3.373150 -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 2.890299 -0.914650 -1.771905 --------------------------------------------------------------------- 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 2.681075 3.662226 3.045984 2.397004 1.090158 9 C 2.508869 2.676446 3.428208 2.771177 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 3.728180 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 4.682399 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 3.631840 3.715124 4.236601 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 3.855270 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 2.122241 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): 4.5029617 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 283.7644481340 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. 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 ints in memory in canonical form, NReq=5831638. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -287.806302829 A.U. after 12 cycles Convg = 0.9230D-08 -V/T = 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015881 0.000139379 0.000536443 2 1 -0.000067743 0.000088261 -0.000113575 3 1 0.000138238 -0.000043076 -0.000010672 4 1 -0.000059190 -0.000066268 -0.000084534 5 6 -0.000496102 0.000057307 0.000363090 6 1 -0.000078249 -0.000109429 -0.000180724 7 1 0.000073264 0.000145408 -0.000028185 8 1 0.000135649 -0.000043240 0.000016278 9 6 0.000029611 -0.000474870 0.000296446 10 1 -0.000007315 0.000075092 -0.000003501 11 1 -0.000033996 0.000072347 -0.000035994 12 1 -0.000036428 0.000111628 -0.000019725 13 7 0.000470057 0.000119206 -0.000878828 14 6 0.000038595 -0.001097761 0.000708038 15 1 0.000229361 0.000097644 -0.000078294 16 1 -0.000078382 0.000030238 -0.000219132 17 8 -0.000166212 -0.000224762 0.000370070 18 1 -0.000075276 0.001122896 -0.000637203 ------------------------------------------------------------------- Cartesian Forces: Max 0.001122896 RMS 0.000331018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001152396 RMS 0.000213332 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 --- 0.23308 0.24723 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=-2.99135578D-05 EMin= 1.28316322D-03 Quartic linear search produced a step of -0.10007. Iteration 1 RMS(Cart)= 0.00803383 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 0.96161 D3 -1.14070 0.00001 0.00021 0.01067 0.01088 -1.12981 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 -0.00259 -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 -0.00008 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 1.04898 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 0.026333 0.001800 NO RMS Displacement 0.008033 0.001200 NO Predicted change in Energy=-1.502666D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.404706 -2.901729 1.317522 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 -4.154259 -0.829928 8 1 0 1.038896 -4.108948 0.962532 9 6 0 3.451533 -4.999678 -0.059311 10 1 0 3.079085 -5.461140 -0.975307 11 1 0 4.541481 -4.949824 -0.069676 12 1 0 3.108553 -5.560280 0.810510 13 7 0 2.897992 -3.582782 0.037194 14 6 0 3.370872 -2.768656 -1.176125 15 1 0 4.467410 -2.806038 -1.160104 16 1 0 2.989704 -3.288399 -2.064113 17 8 0 2.818702 -1.476144 -0.957223 18 1 0 2.903367 -0.902385 -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 2.681371 0.000000 6 H 2.728733 3.721762 2.503851 3.044474 1.087597 7 H 3.442702 4.257432 3.726885 3.662383 1.091305 8 H 2.679637 3.663000 3.039687 2.395627 1.089850 9 C 2.509831 2.682544 3.430785 2.760397 2.511613 10 H 3.451620 3.685447 4.246572 3.741428 2.725929 11 H 2.722364 2.436449 3.676297 3.113707 3.451540 12 H 2.722620 3.000276 3.723116 2.522306 2.726439 13 N 1.536174 2.143834 2.129227 2.141989 1.534373 14 C 2.497424 2.742784 2.641333 3.435555 2.497558 15 H 2.697615 2.483636 2.972510 3.697670 3.426555 16 H 3.428877 3.718660 3.641646 4.239035 2.686819 17 O 2.747755 3.187509 2.292946 3.698890 2.770625 18 H 3.706245 4.027199 3.204342 4.683137 3.602486 6 7 8 9 10 6 H 0.000000 7 H 1.792716 0.000000 8 H 1.804080 1.793101 0.000000 9 C 3.429276 2.684332 2.767378 0.000000 10 H 3.677309 2.440482 3.121861 1.091198 0.000000 11 H 4.241530 3.686404 3.747082 1.091136 1.794495 12 H 3.725175 3.002807 2.532382 1.090183 1.788810 13 N 2.124059 2.143252 2.142274 1.524242 2.141537 14 C 2.634685 2.748010 3.436327 2.496244 2.715684 15 H 3.641083 3.713443 4.237672 2.656277 3.001860 16 H 2.946124 2.477958 3.693174 2.676003 2.431932 17 O 2.313570 3.226844 3.712792 3.690801 3.993535 18 H 3.076828 3.870389 4.602714 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 1.798199 17 O 3.977707 4.459715 2.330896 1.422462 2.127913 18 H 4.683095 5.325345 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): 4.4971728 2.6967974 2.6931310 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 283.6278654865 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. 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 ints in memory in canonical form, NReq=5831638. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -287.806285946 A.U. after 10 cycles Convg = 0.6021D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000228830 -0.000362794 -0.001147147 2 1 0.000170827 -0.000148702 0.000020976 3 1 -0.000142092 0.000016432 -0.000131600 4 1 -0.000013004 0.000034069 0.000169819 5 6 0.001062420 0.000093717 -0.000077002 6 1 0.000071367 0.000146638 0.000054439 7 1 0.000024679 -0.000188425 -0.000112978 8 1 -0.000106460 -0.000020206 0.000075366 9 6 -0.000051830 0.000646487 -0.000369618 10 1 -0.000113773 -0.000041196 -0.000109290 11 1 0.000136413 -0.000018656 0.000054267 12 1 -0.000057219 -0.000155030 0.000203359 13 7 -0.001049676 -0.000129031 0.001800805 14 6 0.001375310 -0.001994398 -0.001467787 15 1 -0.000728939 0.001055310 0.000496932 16 1 -0.000411061 0.000794799 0.000571955 17 8 -0.000129840 0.000159687 0.000204487 18 1 0.000191708 0.000111300 -0.000236984 ------------------------------------------------------------------- Cartesian Forces: Max 0.001994398 RMS 0.000595157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001183168 RMS 0.000276678 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 0.55105 En-DIIS/RFO-DIIS IScMMF= 0 using points: 36 35 RFO step: Lambda=-1.69301781D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.31951 0.68049 Iteration 1 RMS(Cart)= 0.00413873 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 2.89505 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 1.86732 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 0.00203 4.18200 A32 2.34489 -0.00015 -0.00590 0.00315 -0.00275 2.34214 D1 3.08123 0.00002 -0.00628 0.00352 -0.00276 3.07847 D2 0.96161 -0.00008 -0.01145 0.00381 -0.00763 0.95397 D3 -1.12981 0.00001 -0.00741 0.00365 -0.00375 -1.13357 D4 -1.12037 0.00006 -0.00465 0.00285 -0.00180 -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 -0.00764 -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 -0.94183 D13 -3.07474 -0.00009 -0.00003 0.00215 0.00213 -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 1.04898 -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 -0.00179 0.00412 0.00233 -1.06417 D33 1.05546 0.00009 -0.00417 0.00255 -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 0.00153 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 0.015839 0.001800 NO RMS Displacement 0.004139 0.001200 NO Predicted change in Energy=-2.682658D-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 3.070620 -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 0.010996 7 1 0 1.025267 -4.158256 -0.828144 8 1 0 1.037032 -4.105246 0.963885 9 6 0 3.450593 -5.000032 -0.060384 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 0.039872 14 6 0 3.372362 -2.769482 -1.174751 15 1 0 4.467429 -2.797906 -1.151722 16 1 0 2.990852 -3.286203 -2.062483 17 8 0 2.817773 -1.476497 -0.956315 18 1 0 2.899515 -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 1.791833 0.000000 4 H 1.090131 1.793311 1.804394 0.000000 5 C 2.501726 3.439951 2.729933 2.681034 0.000000 6 H 2.728822 3.722339 2.504779 3.044927 1.087657 7 H 3.440569 4.254687 3.726176 3.661869 1.091557 8 H 2.679210 3.662154 3.040139 2.396241 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 2.126299 2.141205 1.531997 14 C 2.494470 2.741281 2.634902 3.434857 2.496849 15 H 2.688646 2.475946 2.956711 3.692631 3.424413 16 H 3.425281 3.716070 3.634256 4.238766 2.685768 17 O 2.746276 3.189834 2.286982 3.696516 2.769041 18 H 3.705585 4.031131 3.199791 4.681322 3.598974 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 3.727864 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 2.675252 2.431871 17 O 2.308844 3.228209 3.710597 3.690318 3.992149 18 H 3.069865 3.869141 4.598915 4.469090 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 3.021338 3.666960 2.125486 1.095727 1.802276 17 O 3.976930 4.461277 2.332881 1.423760 2.122657 18 H 4.681296 5.325542 3.229881 2.011447 2.532814 16 17 18 16 H 0.000000 17 O 2.128050 0.000000 18 H 2.401231 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): 4.5024984 2.6980619 2.6949879 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 283.7200773712 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=5831638. SCF Done: E(RB3LYP) = -287.806312963 A.U. after 8 cycles Convg = 0.9860D-08 -V/T = 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000074875 -0.000117039 0.000046752 2 1 0.000028776 -0.000029950 0.000006892 3 1 0.000015470 0.000018737 -0.000034814 4 1 0.000007766 0.000021353 0.000007686 5 6 0.000076907 -0.000101803 0.000053786 6 1 0.000036169 0.000103951 0.000034141 7 1 0.000003396 -0.000029465 -0.000015150 8 1 -0.000026143 0.000019751 -0.000012856 9 6 0.000000860 -0.000073507 0.000050448 10 1 -0.000005179 -0.000001937 -0.000013541 11 1 0.000009419 0.000001336 0.000007918 12 1 -0.000007802 -0.000017959 0.000013874 13 7 0.000018984 0.000244078 -0.000134550 14 6 0.000059454 -0.000225486 0.000131098 15 1 0.000043386 0.000044357 -0.000026010 16 1 -0.000030876 0.000041841 -0.000049967 17 8 -0.000269094 -0.000040176 0.000075082 18 1 0.000113380 0.000141917 -0.000140787 ------------------------------------------------------------------- Cartesian Forces: Max 0.000269094 RMS 0.000081779 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000204482 RMS 0.000045499 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 --- -2.55000 0.00000 0.00182 0.00233 0.00268 Eigenvalues --- 0.00786 0.03882 0.04783 0.05131 0.05740 Eigenvalues --- 0.05850 0.05897 0.05922 0.05989 0.06064 Eigenvalues --- 0.06089 0.07263 0.10644 0.12224 0.14094 Eigenvalues --- 0.14361 0.14845 0.15793 0.15870 0.15970 Eigenvalues --- 0.15993 0.16002 0.16028 0.16140 0.16877 Eigenvalues --- 0.17885 0.24719 0.27607 0.30966 0.31440 Eigenvalues --- 0.34025 0.34708 0.34772 0.34804 0.34812 Eigenvalues --- 0.34815 0.34819 0.34855 0.34929 0.35579 Eigenvalues --- 0.37217 0.44833 0.45578 Eigenvalue 2 is 4.58D-07 Eigenvector: A32 A31 D36 D30 D33 1 0.89273 0.39674 0.07225 0.06550 0.06525 D34 D28 D31 D35 R13 1 0.06370 0.05694 0.05670 0.04188 0.03897 Use linear search instead of GDIIS. RFO step: Lambda=-2.54999634D+00 EMin=-2.54999634D+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= -1.05D-05. Quartic linear search produced a step of 0.00727. Maximum step size ( 0.084) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.05540416 RMS(Int)= 0.00259497 Iteration 2 RMS(Cart)= 0.00468974 RMS(Int)= 0.00025340 Iteration 3 RMS(Cart)= 0.00002085 RMS(Int)= 0.00025305 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00025305 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06248 0.00003 0.00000 -0.00141 -0.00140 2.06107 R2 2.05581 0.00004 0.00000 0.00887 0.00887 2.06468 R3 2.06005 -0.00001 0.00000 -0.00189 -0.00188 2.05817 R4 2.89785 -0.00004 -0.00004 0.02314 0.02311 2.92095 R5 2.05537 0.00008 0.00000 0.01222 0.01222 2.06759 R6 2.06274 0.00003 0.00000 0.00016 0.00016 2.06291 R7 2.05997 -0.00001 0.00000 -0.00263 -0.00262 2.05735 R8 2.89505 -0.00009 -0.00003 -0.00189 -0.00192 2.89313 R9 2.06239 0.00001 0.00000 0.00051 0.00051 2.06290 R10 2.06230 0.00001 0.00000 -0.00124 -0.00124 2.06106 R11 2.06099 0.00002 0.00001 -0.00068 -0.00067 2.06032 R12 2.87851 0.00008 -0.00001 -0.02382 -0.02384 2.85468 R13 2.90647 -0.00002 0.00003 0.02557 0.02560 2.93206 R14 2.07053 0.00004 -0.00002 0.00491 0.00489 2.07542 R15 2.07062 0.00003 -0.00002 0.00260 0.00258 2.07320 R16 2.69052 0.00012 0.00002 0.08382 0.08384 2.77436 R17 1.87586 0.00020 0.00000 0.03757 0.03757 1.91343 A1 1.93054 0.00003 0.00001 -0.00913 -0.00913 1.92142 A2 1.92996 -0.00001 -0.00001 -0.00247 -0.00248 1.92748 A3 1.88862 -0.00001 0.00000 0.00060 0.00061 1.88923 A4 1.95269 0.00000 -0.00001 -0.00215 -0.00220 1.95049 A5 1.87083 -0.00005 -0.00001 0.01228 0.01225 1.88307 A6 1.88863 0.00004 0.00001 0.00170 0.00169 1.89032 A7 1.93287 0.00006 0.00000 0.00063 0.00063 1.93350 A8 1.95232 0.00000 0.00000 0.00270 0.00269 1.95501 A9 1.86732 -0.00010 0.00000 -0.00760 -0.00761 1.85971 A10 1.92909 -0.00001 -0.00001 0.00213 0.00212 1.93121 A11 1.88934 0.00000 0.00000 0.00261 0.00261 1.89195 A12 1.89029 0.00006 0.00001 -0.00081 -0.00081 1.88948 A13 1.93124 0.00000 0.00000 0.00495 0.00495 1.93619 A14 1.92239 0.00000 0.00000 0.00688 0.00686 1.92925 A15 1.89882 -0.00001 0.00000 -0.00154 -0.00156 1.89726 A16 1.92251 0.00000 -0.00001 0.00883 0.00877 1.93128 A17 1.89813 -0.00001 0.00000 -0.00784 -0.00786 1.89026 A18 1.88994 0.00001 0.00000 -0.01200 -0.01204 1.87790 A19 1.90925 -0.00004 0.00002 -0.00313 -0.00308 1.90618 A20 1.92575 -0.00003 0.00002 -0.00586 -0.00588 1.91987 A21 1.89559 0.00006 -0.00002 0.01087 0.01083 1.90642 A22 1.92804 0.00003 0.00001 0.00596 0.00598 1.93401 A23 1.89959 -0.00003 -0.00001 -0.01390 -0.01389 1.88570 A24 1.90511 0.00001 -0.00002 0.00606 0.00605 1.91116 A25 1.85310 0.00008 0.00000 0.03777 0.03725 1.89034 A26 1.85699 0.00005 0.00001 0.04906 0.04867 1.90566 A27 1.81283 0.00000 -0.00001 -0.14148 -0.14096 1.67187 A28 1.93134 -0.00003 0.00008 -0.02297 -0.02424 1.90709 A29 1.99286 -0.00002 -0.00006 0.04573 0.04612 2.03898 A30 2.00087 -0.00007 -0.00003 0.02661 0.02741 2.02828 A31 4.18200 -0.00013 0.00001 0.06027 0.06029 4.24228 A32 2.34214 -0.00006 -0.00002 -0.02301 -0.02303 2.31911 D1 3.07847 0.00000 -0.00002 0.00463 0.00462 3.08309 D2 0.95397 0.00001 -0.00006 0.00302 0.00295 0.95692 D3 -1.13357 -0.00002 -0.00003 -0.00759 -0.00762 -1.14118 D4 -1.12217 0.00000 -0.00001 0.00092 0.00091 -1.12125 D5 3.03652 0.00001 -0.00005 -0.00068 -0.00075 3.03576 D6 0.94898 -0.00002 -0.00002 -0.01129 -0.01132 0.93766 D7 0.98666 0.00000 -0.00002 0.00627 0.00628 0.99294 D8 -1.13784 0.00001 -0.00006 0.00467 0.00461 -1.13322 D9 3.05781 -0.00003 -0.00003 -0.00594 -0.00596 3.05185 D10 1.12683 0.00002 0.00001 0.00291 0.00295 1.12977 D11 -3.03324 -0.00003 0.00005 -0.00262 -0.00257 -3.03581 D12 -0.94183 -0.00002 0.00003 -0.00026 -0.00026 -0.94209 D13 -3.07262 0.00002 0.00002 0.00086 0.00090 -3.07171 D14 -0.94950 -0.00003 0.00006 -0.00466 -0.00461 -0.95411 D15 1.14191 -0.00001 0.00003 -0.00231 -0.00230 1.13961 D16 -0.98049 0.00004 0.00001 0.00444 0.00448 -0.97601 D17 1.14262 -0.00001 0.00005 -0.00108 -0.00103 1.14159 D18 -3.04916 0.00000 0.00003 0.00128 0.00128 -3.04788 D19 -3.13995 -0.00003 0.00000 -0.00490 -0.00488 3.13836 D20 1.02990 0.00002 -0.00004 -0.00102 -0.00105 1.02885 D21 -1.05818 0.00003 -0.00002 0.00863 0.00859 -1.04959 D22 -1.03513 -0.00004 0.00001 -0.00448 -0.00447 -1.03960 D23 3.13471 0.00001 -0.00003 -0.00061 -0.00064 3.13407 D24 1.04663 0.00003 -0.00002 0.00905 0.00900 1.05563 D25 1.05392 -0.00004 0.00001 -0.00531 -0.00528 1.04864 D26 -1.05942 0.00001 -0.00003 -0.00144 -0.00145 -1.06087 D27 3.13569 0.00003 -0.00002 0.00822 0.00819 -3.13931 D28 1.08368 -0.00001 -0.00009 -0.00366 -0.00421 1.07947 D29 -3.14140 0.00003 0.00001 0.01208 0.01275 -3.12865 D30 -1.02339 -0.00002 -0.00002 -0.00456 -0.00466 -1.02805 D31 -3.12227 -0.00003 -0.00008 -0.00914 -0.00973 -3.13200 D32 -1.06417 0.00000 0.00002 0.00660 0.00724 -1.05693 D33 1.05384 -0.00005 -0.00001 -0.01005 -0.01018 1.04366 D34 -1.01670 -0.00001 -0.00008 -0.00665 -0.00728 -1.02397 D35 1.04141 0.00003 0.00001 0.00909 0.00969 1.05110 D36 -3.12377 -0.00003 -0.00002 -0.00756 -0.00773 -3.13149 Item Value Threshold Converged? Maximum Force 0.000204 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.238751 0.001800 NO RMS Displacement 0.058333 0.001200 NO Predicted change in Energy=-5.650991D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.418088 -2.899798 1.311047 2 1 0 4.506678 -2.964932 1.328306 3 1 0 3.105286 -1.853645 1.272908 4 1 0 2.992494 -3.417334 2.169674 5 6 0 1.381119 -3.589176 0.020183 6 1 0 1.072849 -2.541074 -0.039468 7 1 0 1.038137 -4.144190 -0.855035 8 1 0 1.035059 -4.064813 0.936307 9 6 0 3.444694 -5.005858 -0.042556 10 1 0 3.072540 -5.476522 -0.954506 11 1 0 4.534444 -4.961196 -0.043821 12 1 0 3.082629 -5.537785 0.837590 13 7 0 2.912081 -3.593900 0.025990 14 6 0 3.399810 -2.795659 -1.211886 15 1 0 4.498026 -2.804678 -1.217439 16 1 0 3.029166 -3.281411 -2.123081 17 8 0 2.749516 -1.533142 -0.839647 18 1 0 2.773174 -0.933144 -1.654933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090674 0.000000 3 H 1.092582 1.789393 0.000000 4 H 1.089134 1.790341 1.806110 0.000000 5 C 2.508149 3.445284 2.748480 2.691908 0.000000 6 H 2.729967 3.720436 2.515093 3.055025 1.094124 7 H 3.450303 4.264786 3.748045 3.673784 1.091643 8 H 2.678902 3.662723 3.047688 2.402493 1.088701 9 C 2.503685 2.678143 3.432505 2.760771 2.503850 10 H 3.448426 3.684571 4.252962 3.742614 2.715326 11 H 2.707634 2.422514 3.665125 3.108164 3.439476 12 H 2.701050 2.981324 3.709839 2.505770 2.712999 13 N 1.545701 2.152757 2.149563 2.152445 1.530981 14 C 2.525148 2.776037 2.673637 3.462273 2.494550 15 H 2.751101 2.550798 3.007659 3.756928 3.444162 16 H 3.477086 3.767661 3.684705 4.295063 2.721095 17 O 2.634430 3.136504 2.166144 3.558824 2.615167 18 H 3.616722 4.004111 3.087049 4.565842 3.434870 6 7 8 9 10 6 H 0.000000 7 H 1.798982 0.000000 8 H 1.809791 1.793102 0.000000 9 C 3.420647 2.682184 2.765878 0.000000 10 H 3.667821 2.433885 3.117599 1.091639 0.000000 11 H 4.223701 3.680996 3.742974 1.090666 1.797796 12 H 3.713317 2.997838 2.524269 1.090272 1.793171 13 N 2.120261 2.142590 2.138609 1.510629 2.128705 14 C 2.618039 2.742878 3.437664 2.500866 2.713001 15 H 3.631658 3.727796 4.268337 2.708331 3.039720 16 H 2.952409 2.513270 3.734975 2.734039 2.487160 17 O 2.113629 3.121959 3.535920 3.630205 3.958255 18 H 2.843637 3.736443 4.420737 4.431445 4.606788 11 12 13 14 15 11 H 0.000000 12 H 1.793630 0.000000 13 N 2.122836 2.113402 0.000000 14 C 2.709487 3.438053 1.551582 0.000000 15 H 2.455458 3.700861 2.164303 1.098266 0.000000 16 H 3.067713 3.722856 2.174826 1.097091 1.790254 17 O 3.945993 4.354452 2.241089 1.468126 2.194725 18 H 4.682195 5.245107 3.150305 2.014429 2.582470 16 17 18 16 H 0.000000 17 O 2.186745 0.000000 18 H 2.408122 1.012545 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): 4.4874943 2.7906400 2.7715942 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 284.6959473814 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. 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 ints in memory in canonical form, NReq=5831638. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -287.799473324 A.U. after 11 cycles Convg = 0.5623D-08 -V/T = 2.0098 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000221073 0.003224762 -0.002977991 2 1 0.000710858 -0.001012308 -0.000655700 3 1 -0.000002017 -0.004971175 -0.000726908 4 1 -0.000873937 -0.001549374 -0.000420105 5 6 -0.003264779 0.003097453 0.000624827 6 1 0.000655579 -0.006585155 0.001043066 7 1 0.000280494 -0.000435651 0.000040272 8 1 -0.000148959 -0.001005564 0.000712213 9 6 -0.000187469 -0.003059482 0.001464698 10 1 0.000381470 -0.000966306 0.000530158 11 1 0.000504886 -0.001736888 0.000235329 12 1 0.001340105 -0.002588470 -0.000597718 13 7 0.005988491 -0.003519707 -0.004130685 14 6 -0.014943608 0.009457902 0.025534872 15 1 -0.002782232 0.005081700 0.004512460 16 1 -0.005092197 0.001764068 0.003681537 17 8 0.019215867 0.006717746 -0.041782943 18 1 -0.002003625 -0.001913551 0.012912619 ------------------------------------------------------------------- Cartesian Forces: Max 0.041782943 RMS 0.008168944 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.063356997 RMS 0.008280257 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 -0.99847. Iteration 1 RMS(Cart)= 0.05954524 RMS(Int)= 0.00307330 Iteration 2 RMS(Cart)= 0.00395613 RMS(Int)= 0.00001283 Iteration 3 RMS(Cart)= 0.00001805 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 2.06107 0.00076 0.00140 0.00000 0.00140 2.06247 R2 2.06468 -0.00524 -0.00886 0.00000 -0.00886 2.05583 R3 2.05817 0.00075 0.00188 0.00000 0.00188 2.06005 R4 2.92095 -0.00632 -0.02307 0.00000 -0.02307 2.89788 R5 2.06759 -0.00654 -0.01220 0.00000 -0.01220 2.05539 R6 2.06291 0.00010 -0.00016 0.00000 -0.00016 2.06274 R7 2.05735 0.00108 0.00262 0.00000 0.00262 2.05996 R8 2.89313 0.00246 0.00192 0.00000 0.00192 2.89505 R9 2.06290 -0.00016 -0.00051 0.00000 -0.00051 2.06239 R10 2.06106 0.00043 0.00124 0.00000 0.00124 2.06230 R11 2.06032 0.00034 0.00067 0.00000 0.00067 2.06098 R12 2.85468 0.00845 0.02380 0.00000 0.02380 2.87848 R13 2.93206 0.00563 -0.02556 0.00000 -0.02556 2.90650 R14 2.07542 -0.00284 -0.00488 0.00000 -0.00488 2.07054 R15 2.07320 -0.00212 -0.00257 0.00000 -0.00257 2.07063 R16 2.77436 -0.01042 -0.08371 0.00000 -0.08371 2.69064 R17 1.91343 -0.01158 -0.03752 0.00000 -0.03752 1.87592 A1 1.92142 0.00195 0.00911 0.00000 0.00911 1.93053 A2 1.92748 0.00118 0.00248 0.00000 0.00248 1.92995 A3 1.88923 -0.00071 -0.00061 0.00000 -0.00061 1.88862 A4 1.95049 0.00147 0.00220 0.00000 0.00220 1.95269 A5 1.88307 -0.00198 -0.01223 0.00000 -0.01223 1.87085 A6 1.89032 -0.00213 -0.00169 0.00000 -0.00169 1.88863 A7 1.93350 -0.00016 -0.00063 0.00000 -0.00063 1.93287 A8 1.95501 -0.00057 -0.00269 0.00000 -0.00269 1.95232 A9 1.85971 0.00221 0.00759 0.00000 0.00759 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 1.88948 -0.00068 0.00081 0.00000 0.00081 1.89029 A13 1.93619 -0.00134 -0.00494 0.00000 -0.00494 1.93124 A14 1.92925 -0.00216 -0.00685 0.00000 -0.00685 1.92240 A15 1.89726 0.00066 0.00156 0.00000 0.00156 1.89882 A16 1.93128 -0.00250 -0.00875 0.00000 -0.00875 1.92252 A17 1.89026 0.00179 0.00785 0.00000 0.00785 1.89811 A18 1.87790 0.00386 0.01202 0.00000 0.01202 1.88992 A19 1.90618 0.00033 0.00307 0.00000 0.00307 1.90925 A20 1.91987 0.00031 0.00587 0.00000 0.00587 1.92574 A21 1.90642 -0.00053 -0.01081 0.00000 -0.01081 1.89561 A22 1.93401 -0.00270 -0.00597 0.00000 -0.00597 1.92805 A23 1.88570 0.00391 0.01387 0.00000 0.01387 1.89957 A24 1.91116 -0.00125 -0.00604 0.00000 -0.00604 1.90512 A25 1.89034 -0.00695 -0.03719 0.00000 -0.03719 1.85316 A26 1.90566 -0.01058 -0.04860 0.00000 -0.04860 1.85707 A27 1.67187 0.06336 0.14075 0.00000 0.14075 1.81261 A28 1.90709 0.00309 0.02421 0.00000 0.02421 1.93130 A29 2.03898 -0.02205 -0.04605 0.00000 -0.04605 1.99293 A30 2.02828 -0.01930 -0.02737 0.00000 -0.02737 2.00091 A31 4.24228 -0.00961 -0.06020 0.00000 -0.06020 4.18209 A32 2.31911 0.00367 0.02300 0.00000 0.02300 2.34210 D1 3.08309 -0.00263 -0.00461 0.00000 -0.00461 3.07848 D2 0.95692 0.00030 -0.00295 0.00000 -0.00295 0.95397 D3 -1.14118 0.00197 0.00761 0.00000 0.00761 -1.13358 D4 -1.12125 -0.00181 -0.00091 0.00000 -0.00091 -1.12217 D5 3.03576 0.00112 0.00075 0.00000 0.00075 3.03652 D6 0.93766 0.00279 0.01131 0.00000 0.01131 0.94896 D7 0.99294 -0.00243 -0.00627 0.00000 -0.00627 0.98667 D8 -1.13322 0.00050 -0.00461 0.00000 -0.00461 -1.13783 D9 3.05185 0.00217 0.00595 0.00000 0.00595 3.05780 D10 1.12977 0.00065 -0.00294 0.00000 -0.00294 1.12683 D11 -3.03581 -0.00047 0.00256 0.00000 0.00256 -3.03324 D12 -0.94209 -0.00115 0.00026 0.00000 0.00026 -0.94184 D13 -3.07171 0.00127 -0.00090 0.00000 -0.00090 -3.07262 D14 -0.95411 0.00015 0.00460 0.00000 0.00460 -0.94951 D15 1.13961 -0.00053 0.00230 0.00000 0.00230 1.14190 D16 -0.97601 0.00045 -0.00447 0.00000 -0.00447 -0.98049 D17 1.14159 -0.00067 0.00103 0.00000 0.00103 1.14262 D18 -3.04788 -0.00135 -0.00128 0.00000 -0.00128 -3.04915 D19 3.13836 0.00009 0.00487 0.00000 0.00487 -3.13995 D20 1.02885 0.00123 0.00105 0.00000 0.00105 1.02990 D21 -1.04959 -0.00115 -0.00858 0.00000 -0.00858 -1.05817 D22 -1.03960 -0.00009 0.00446 0.00000 0.00446 -1.03514 D23 3.13407 0.00105 0.00064 0.00000 0.00064 3.13471 D24 1.05563 -0.00133 -0.00898 0.00000 -0.00898 1.04665 D25 1.04864 0.00010 0.00527 0.00000 0.00527 1.05392 D26 -1.06087 0.00124 0.00145 0.00000 0.00145 -1.05942 D27 -3.13931 -0.00114 -0.00817 0.00000 -0.00817 3.13570 D28 1.07947 0.00213 0.00421 0.00000 0.00421 1.08368 D29 -3.12865 -0.00421 -0.01273 0.00000 -0.01274 -3.14138 D30 -1.02805 0.00034 0.00465 0.00000 0.00465 -1.02339 D31 -3.13200 0.00448 0.00972 0.00000 0.00972 -3.12229 D32 -1.05693 -0.00187 -0.00722 0.00000 -0.00722 -1.06416 D33 1.04366 0.00269 0.01016 0.00000 0.01016 1.05383 D34 -1.02397 0.00284 0.00726 0.00000 0.00727 -1.01671 D35 1.05110 -0.00350 -0.00967 0.00000 -0.00968 1.04142 D36 -3.13149 0.00105 0.00771 0.00000 0.00771 -3.12378 Item Value Threshold Converged? Maximum Force 0.063357 0.000450 NO RMS Force 0.008280 0.000300 NO Maximum Displacement 0.238388 0.001800 NO RMS Displacement 0.058246 0.001200 NO Predicted change in Energy=-2.753203D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.405156 -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 1.031329 -2.573485 0.010918 7 1 0 1.025290 -4.158241 -0.828190 8 1 0 1.037029 -4.105195 0.963839 9 6 0 3.450589 -5.000042 -0.060359 10 1 0 3.075423 -5.460299 -0.976058 11 1 0 4.540703 -4.950367 -0.073208 12 1 0 3.110334 -5.562899 0.809632 13 7 0 2.897001 -3.584516 0.039850 14 6 0 3.372404 -2.769520 -1.174806 15 1 0 4.467477 -2.797910 -1.151819 16 1 0 2.990914 -3.286192 -2.062576 17 8 0 2.817660 -1.476566 -0.956136 18 1 0 2.899323 -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 2.494517 2.741334 2.634961 3.434899 2.496846 15 H 2.688742 2.476061 2.956789 3.692731 3.424445 16 H 3.425362 3.716150 3.634334 4.238853 2.685823 17 O 2.746114 3.189762 2.286799 3.696317 2.768816 18 H 3.705458 4.031096 3.199621 4.681158 3.598741 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 3.672348 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 4.237096 2.659836 3.009489 16 H 2.940630 2.479487 3.694269 2.675342 2.431955 17 O 2.308550 3.228055 3.710343 3.690243 3.992113 18 H 3.069536 3.868957 4.598662 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 3.021409 3.667047 2.125562 1.095729 1.802259 17 O 3.976899 4.461133 2.332753 1.423828 2.122767 18 H 4.681314 5.325441 3.229774 2.011455 2.532888 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): 4.5024790 2.6981791 2.6951017 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 283.7211462265 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. 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 ints in memory in canonical form, NReq=5831638. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -287.806312977 A.U. after 11 cycles Convg = 0.6303D-08 -V/T = 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000074961 -0.000111498 0.000041115 2 1 0.000029794 -0.000031369 0.000005867 3 1 0.000015389 0.000011406 -0.000036562 4 1 0.000006416 0.000019007 0.000006939 5 6 0.000072752 -0.000095242 0.000054100 6 1 0.000037857 0.000094752 0.000035047 7 1 0.000003753 -0.000029966 -0.000015056 8 1 -0.000026312 0.000018428 -0.000011788 9 6 0.000000700 -0.000077831 0.000052342 10 1 -0.000004564 -0.000003426 -0.000012744 11 1 0.000010167 -0.000001326 0.000008235 12 1 -0.000005696 -0.000021746 0.000012780 13 7 0.000028795 0.000240723 -0.000142355 14 6 0.000033663 -0.000204653 0.000170784 15 1 0.000038613 0.000052664 -0.000019563 16 1 -0.000038285 0.000045109 -0.000044083 17 8 -0.000237562 -0.000042732 0.000015217 18 1 0.000109482 0.000137702 -0.000120277 ------------------------------------------------------------------- Cartesian Forces: Max 0.000240723 RMS 0.000078185 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000185043 RMS 0.000045098 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 0.00724 Eigenvalues --- 0.03533 0.04219 0.04905 0.05090 0.05830 Eigenvalues --- 0.05904 0.05921 0.05971 0.05992 0.06072 Eigenvalues --- 0.06608 0.08291 0.10797 0.12555 0.14083 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 0.26169 0.28112 0.31214 0.32207 Eigenvalues --- 0.34233 0.34714 0.34769 0.34811 0.34815 Eigenvalues --- 0.34816 0.34844 0.34877 0.35166 0.36142 Eigenvalues --- 0.37268 0.41726 0.56960 RFO step: Lambda=-1.37798497D-04 EMin= 6.13493982D-09 Quartic linear search produced a step of -0.01472. Maximum step size ( 0.084) exceeded in Quadratic search. -- Step size scaled by 0.087 Iteration 1 RMS(Cart)= 0.00652829 RMS(Int)= 0.00048787 Iteration 2 RMS(Cart)= 0.00045231 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 0.00090 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 0.00007 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 4.18209 -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 3.03652 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 -0.00199 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 -0.00024 -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 -1.05690 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 -0.00339 -0.00339 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=-1.192098D-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 2.172998 5 6 0 1.364525 -3.609638 0.053260 6 1 0 1.029323 -2.575485 0.013906 7 1 0 1.024589 -4.159926 -0.826125 8 1 0 1.038987 -4.108170 0.966272 9 6 0 3.451112 -4.999771 -0.060703 10 1 0 3.076065 -5.460013 -0.976540 11 1 0 4.541257 -4.949326 -0.073408 12 1 0 3.110508 -5.561947 0.809638 13 7 0 2.896592 -3.583800 0.038978 14 6 0 3.368198 -2.769890 -1.175829 15 1 0 4.463822 -2.791187 -1.153215 16 1 0 2.988672 -3.290089 -2.062817 17 8 0 2.804934 -1.479117 -0.961280 18 1 0 2.924978 -0.900737 -1.760152 --------------------------------------------------------------------- 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 2.509841 10 H 3.449990 3.682097 4.242561 3.745568 2.722820 11 H 2.722256 2.432880 3.673482 3.120678 3.449991 12 H 2.723168 2.995746 3.724233 2.529562 2.726183 13 N 1.533518 2.141881 2.125243 2.141402 1.532351 14 C 2.495002 2.743137 2.633988 3.434708 2.496106 15 H 2.688534 2.477216 2.953024 3.693409 3.425067 16 H 3.425728 3.716739 3.634466 4.238277 2.686587 17 O 2.751091 3.198374 2.290938 3.698983 2.764632 18 H 3.700749 4.019945 3.194362 4.679119 3.614087 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 3.122769 1.091440 0.000000 11 H 4.239862 3.681942 3.748917 1.091386 1.795338 12 H 3.726054 2.998741 2.535587 1.090663 1.789416 13 N 2.122268 2.141196 2.141386 1.523943 2.140950 14 C 2.631273 2.747180 3.435814 2.494545 2.713268 15 H 3.633798 3.716014 4.237472 2.664021 3.013257 16 H 2.943210 2.478638 3.694037 2.673074 2.428211 17 O 2.303433 3.220968 3.707553 3.691015 3.990148 18 H 3.089591 3.886669 4.612806 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 2.414445 3.655319 2.122680 1.096065 0.000000 16 H 3.020155 3.664312 2.124214 1.096081 1.803426 17 O 3.980639 4.460833 2.332082 1.424568 2.123742 18 H 4.674242 5.325891 3.230557 2.007887 2.512014 16 17 18 16 H 0.000000 17 O 2.127619 0.000000 18 H 2.409287 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): 4.5035970 2.6982777 2.6943778 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 283.7181493064 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. 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 ints in memory in canonical form, NReq=5831638. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -287.806316745 A.U. after 10 cycles Convg = 0.8539D-08 -V/T = 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000059462 0.000044659 -0.000288456 2 1 -0.000034408 0.000041199 0.000080910 3 1 0.000082337 0.000078518 0.000082210 4 1 0.000013321 0.000010361 0.000021888 5 6 0.000101116 0.000073231 -0.000265118 6 1 -0.000042868 -0.000060307 0.000030087 7 1 -0.000069242 0.000024908 0.000063669 8 1 -0.000025331 0.000002297 0.000011898 9 6 -0.000065897 0.000197269 -0.000056409 10 1 0.000028629 -0.000026580 0.000060462 11 1 -0.000038125 -0.000031825 0.000010057 12 1 0.000036253 -0.000034154 -0.000043113 13 7 -0.000081593 -0.000394045 0.000472716 14 6 0.000149036 -0.000262625 0.000028320 15 1 -0.000182571 -0.000097120 -0.000060027 16 1 0.000157352 0.000071728 0.000095772 17 8 0.000154602 0.000076017 -0.000817645 18 1 -0.000242073 0.000286469 0.000572778 ------------------------------------------------------------------- Cartesian Forces: Max 0.000817645 RMS 0.000192904 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000776342 RMS 0.000124935 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 --- 0.01680 0.04048 0.04892 0.05250 0.05527 Eigenvalues --- 0.05834 0.05924 0.05941 0.05950 0.06074 Eigenvalues --- 0.06302 0.07408 0.09734 0.11875 0.13260 Eigenvalues --- 0.13851 0.14885 0.15723 0.15835 0.15962 Eigenvalues --- 0.15995 0.16003 0.16052 0.16146 0.17123 Eigenvalues --- 0.19413 0.23674 0.28512 0.30111 0.31244 Eigenvalues --- 0.33784 0.34687 0.34771 0.34808 0.34814 Eigenvalues --- 0.34816 0.34836 0.34872 0.35005 0.35438 Eigenvalues --- 0.37229 0.46489 0.53910 Eigenvalue 1 is 8.48D-06 Eigenvector: A32 A31 R16 D3 D9 1 0.83141 0.44166 -0.20309 0.07814 0.07248 D6 D2 D33 D8 D5 1 0.06800 0.06501 0.06196 0.05934 0.05486 En-DIIS/RFO-DIIS IScMMF= 0 using points: 40 39 RFO step: Lambda=-6.47775497D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.08151 0.91849 Iteration 1 RMS(Cart)= 0.06228952 RMS(Int)= 0.10840449 Iteration 2 RMS(Cart)= 0.03762568 RMS(Int)= 0.08512696 Iteration 3 RMS(Cart)= 0.04145630 RMS(Int)= 0.06434383 Iteration 4 RMS(Cart)= 0.03153943 RMS(Int)= 0.04231823 Iteration 5 RMS(Cart)= 0.03114613 RMS(Int)= 0.02071759 Iteration 6 RMS(Cart)= 0.02976137 RMS(Int)= 0.00255927 Iteration 7 RMS(Cart)= 0.00266844 RMS(Int)= 0.00035823 Iteration 8 RMS(Cart)= 0.00001897 RMS(Int)= 0.00035802 Iteration 9 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035802 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06265 -0.00004 -0.00016 -0.00076 -0.00092 2.06173 R2 2.05580 -0.00002 0.00003 -0.00758 -0.00755 2.04824 R3 2.05990 0.00001 0.00014 0.00497 0.00511 2.06501 R4 2.89793 -0.00001 -0.00004 -0.06897 -0.06902 2.82891 R5 2.05571 -0.00005 -0.00029 -0.00438 -0.00466 2.05104 R6 2.06291 -0.00004 -0.00016 -0.00463 -0.00479 2.05812 R7 2.05980 0.00002 0.00015 0.00556 0.00571 2.06551 R8 2.89572 0.00003 -0.00062 -0.03474 -0.03536 2.86036 R9 2.06252 -0.00005 -0.00012 -0.00657 -0.00669 2.05584 R10 2.06242 -0.00004 -0.00011 -0.00382 -0.00393 2.05849 R11 2.06106 -0.00003 -0.00006 -0.00166 -0.00172 2.05933 R12 2.87984 -0.00011 -0.00125 -0.01862 -0.01987 2.85997 R13 2.90343 0.00022 0.00282 -0.02202 -0.01920 2.88423 R14 2.07126 -0.00018 -0.00066 -0.05129 -0.05195 2.01931 R15 2.07129 -0.00017 -0.00061 -0.05356 -0.05417 2.01712 R16 2.69204 0.00039 -0.00128 0.28310 0.28182 2.97386 R17 1.87753 -0.00032 -0.00148 0.00508 0.00360 1.88113 A1 1.93143 -0.00010 -0.00082 -0.01507 -0.01661 1.91482 A2 1.93035 -0.00006 -0.00037 -0.01949 -0.01987 1.91048 A3 1.88813 0.00011 0.00045 0.02532 0.02541 1.91354 A4 1.95296 -0.00005 -0.00025 -0.02211 -0.02242 1.93054 A5 1.86938 0.00013 0.00135 0.03360 0.03456 1.90393 A6 1.88892 0.00000 -0.00027 0.00170 0.00140 1.89032 A7 1.93277 -0.00006 0.00009 -0.01795 -0.01881 1.91395 A8 1.95312 -0.00005 -0.00073 -0.02982 -0.03073 1.92239 A9 1.86681 0.00007 0.00045 0.04227 0.04215 1.90896 A10 1.92965 -0.00006 -0.00051 -0.02324 -0.02382 1.90583 A11 1.88844 0.00012 0.00082 0.02661 0.02692 1.91537 A12 1.89033 -0.00001 -0.00003 0.00707 0.00692 1.89725 A13 1.93153 -0.00003 -0.00026 -0.02733 -0.02807 1.90345 A14 1.92297 -0.00006 -0.00052 -0.03219 -0.03327 1.88969 A15 1.89828 0.00006 0.00050 0.02929 0.02924 1.92752 A16 1.92309 -0.00005 -0.00052 -0.03286 -0.03394 1.88914 A17 1.89787 0.00002 0.00022 0.03005 0.02972 1.92759 A18 1.88925 0.00007 0.00062 0.03624 0.03628 1.92553 A19 1.90813 0.00008 0.00103 0.01449 0.01481 1.92294 A20 1.92492 0.00000 0.00075 0.00326 0.00399 1.92891 A21 1.89760 -0.00007 -0.00183 -0.02455 -0.02643 1.87117 A22 1.92703 -0.00001 0.00094 0.01269 0.01371 1.94074 A23 1.89990 -0.00004 -0.00030 -0.03351 -0.03390 1.86600 A24 1.90583 0.00003 -0.00065 0.02649 0.02605 1.93188 A25 1.85482 -0.00003 -0.00153 0.03142 0.02915 1.88397 A26 1.85682 0.00009 0.00023 0.01530 0.01544 1.87226 A27 1.81269 -0.00004 -0.00007 0.03035 0.02949 1.84218 A28 1.93221 -0.00008 -0.00083 -0.04359 -0.04453 1.88768 A29 1.99296 0.00007 -0.00003 0.02508 0.02356 2.01651 A30 1.99873 0.00000 0.00200 -0.04604 -0.04417 1.95457 A31 4.14824 -0.00078 0.03109 -0.61517 -0.58408 3.56416 A32 2.26541 0.00041 0.07044 -1.15344 -1.08300 1.18241 D1 3.07549 0.00001 0.00275 -0.05986 -0.05717 3.01832 D2 0.95351 -0.00003 0.00043 -0.08713 -0.08693 0.86658 D3 -1.13565 -0.00003 0.00190 -0.10632 -0.10471 -1.24036 D4 -1.12517 0.00002 0.00276 -0.04559 -0.04251 -1.16768 D5 3.03603 -0.00002 0.00044 -0.07286 -0.07227 2.96376 D6 0.94687 -0.00002 0.00192 -0.09205 -0.09005 0.85682 D7 0.98332 0.00003 0.00308 -0.05190 -0.04867 0.93465 D8 -1.13866 -0.00001 0.00076 -0.07917 -0.07843 -1.21709 D9 3.05536 -0.00001 0.00224 -0.09836 -0.09621 2.95915 D10 1.12794 -0.00006 -0.00102 0.00010 -0.00129 1.12665 D11 -3.03454 -0.00001 0.00119 0.02171 0.02282 -3.01172 D12 -0.94268 0.00000 0.00077 0.04099 0.04157 -0.90110 D13 -3.07237 -0.00003 -0.00022 0.01633 0.01618 -3.05619 D14 -0.95167 0.00002 0.00199 0.03793 0.04030 -0.91137 D15 1.14020 0.00003 0.00157 0.05722 0.05905 1.19925 D16 -0.98007 -0.00003 -0.00039 0.00770 0.00713 -0.97294 D17 1.14064 0.00002 0.00182 0.02931 0.03124 1.17188 D18 -3.05068 0.00003 0.00141 0.04860 0.05000 -3.00069 D19 -3.14006 0.00005 0.00010 0.03496 0.03495 -3.10511 D20 1.03240 -0.00004 -0.00230 0.00638 0.00429 1.03669 D21 -1.05589 -0.00001 -0.00209 0.02325 0.02112 -1.03477 D22 -1.03537 0.00005 0.00022 0.03714 0.03721 -0.99817 D23 3.13709 -0.00004 -0.00218 0.00857 0.00655 -3.13955 D24 1.04880 -0.00001 -0.00198 0.02543 0.02338 1.07218 D25 1.05383 0.00005 0.00008 0.03585 0.03580 1.08963 D26 -1.05690 -0.00005 -0.00232 0.00728 0.00514 -1.05175 D27 3.13801 -0.00001 -0.00211 0.02414 0.02197 -3.12321 D28 1.07855 0.00001 0.00471 -0.01199 -0.00727 1.07129 D29 3.13841 -0.00005 0.00312 -0.03934 -0.03661 3.10180 D30 -1.02935 -0.00003 0.00547 -0.06982 -0.06511 -1.09446 D31 -3.12742 0.00005 0.00471 -0.02808 -0.02259 3.13318 D32 -1.06756 -0.00002 0.00313 -0.05544 -0.05193 -1.11949 D33 1.04786 0.00000 0.00548 -0.08591 -0.08043 0.96743 D34 -1.02246 0.00003 0.00528 -0.01697 -0.01131 -1.03377 D35 1.03740 -0.00003 0.00369 -0.04433 -0.04065 0.99675 D36 -3.13036 -0.00001 0.00605 -0.07480 -0.06915 3.08367 Item Value Threshold Converged? Maximum Force 0.000776 0.000450 NO RMS Force 0.000125 0.000300 YES Maximum Displacement 0.588400 0.001800 NO RMS Displacement 0.107919 0.001200 NO Predicted change in Energy=-1.818075D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.399502 -2.900311 1.271806 2 1 0 4.485769 -2.990891 1.318147 3 1 0 3.121246 -1.853437 1.233951 4 1 0 2.956153 -3.384854 2.145174 5 6 0 1.376098 -3.620435 0.054259 6 1 0 0.993230 -2.606391 -0.001830 7 1 0 1.014665 -4.196185 -0.796648 8 1 0 1.042615 -4.098095 0.979098 9 6 0 3.466584 -4.982152 -0.062772 10 1 0 3.124117 -5.466612 -0.974663 11 1 0 4.555216 -4.944086 -0.067460 12 1 0 3.150134 -5.588342 0.785729 13 7 0 2.889332 -3.587171 0.043416 14 6 0 3.306252 -2.738451 -1.154646 15 1 0 4.373859 -2.696938 -1.173102 16 1 0 2.977948 -3.247716 -2.033418 17 8 0 2.576722 -1.356732 -0.967119 18 1 0 3.236346 -1.139458 -1.680288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091021 0.000000 3 H 1.083884 1.778430 0.000000 4 H 1.092754 1.782949 1.789642 0.000000 5 C 2.468839 3.415230 2.749454 2.631349 0.000000 6 H 2.738373 3.753399 2.573431 3.011427 1.085365 7 H 3.412513 4.239535 3.748265 3.616898 1.089112 8 H 2.659941 3.632653 3.069878 2.351611 1.093022 9 C 2.473795 2.628839 3.404352 2.772531 2.497620 10 H 3.421749 3.638718 4.234740 3.754373 2.742740 11 H 2.703021 2.395767 3.647198 3.143876 3.445818 12 H 2.742985 2.968862 3.761815 2.596358 2.748619 13 N 1.496995 2.128168 2.115891 2.112530 1.513639 14 C 2.433632 2.751307 2.553992 3.380713 2.442303 15 H 2.639756 2.511026 2.841556 3.673429 3.368359 16 H 3.350060 3.684083 3.555313 4.180898 2.657675 17 O 2.841195 3.396671 2.321193 3.734115 2.758453 18 H 3.441233 3.738913 3.002633 4.444600 3.553087 6 7 8 9 10 6 H 0.000000 7 H 1.777537 0.000000 8 H 1.786012 1.778673 0.000000 9 C 3.430078 2.677354 2.782567 0.000000 10 H 3.697019 2.468899 3.165861 1.087902 0.000000 11 H 4.261087 3.691419 3.761562 1.089307 1.773160 12 H 3.763577 3.000374 2.588409 1.089753 1.764788 13 N 2.135223 2.142658 2.132349 1.513429 2.150327 14 C 2.587759 2.739439 3.394931 2.500418 2.740152 15 H 3.578929 3.697790 4.206234 2.697811 3.045050 16 H 2.911657 2.506725 3.680205 2.670295 2.462890 17 O 2.236264 3.245239 3.695445 3.841011 4.146180 18 H 3.162386 3.880756 4.542942 4.175603 4.385745 11 12 13 14 15 11 H 0.000000 12 H 1.765575 0.000000 13 N 2.151437 2.150286 0.000000 14 C 2.758026 3.451276 1.526270 0.000000 15 H 2.510978 3.700641 2.115716 1.068573 0.000000 16 H 3.038163 3.668210 2.106257 1.067415 1.729760 17 O 4.194393 4.616037 2.468555 1.573698 2.251285 18 H 4.337721 5.087361 3.013781 1.684626 1.994221 16 17 18 16 H 0.000000 17 O 2.207667 0.000000 18 H 2.153189 0.995451 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): 4.6334492 2.6330134 2.6135612 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 282.7400802009 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. 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 ints in memory in canonical form, NReq=5831638. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -287.769096681 A.U. after 14 cycles Convg = 0.8692D-08 -V/T = 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004714996 0.001934419 0.022703945 2 1 0.000771403 -0.000939937 -0.001632008 3 1 -0.002975147 0.002770945 -0.002776358 4 1 0.001101489 0.000710790 -0.000175117 5 6 -0.015167212 -0.007037161 0.007337922 6 1 0.002740971 0.003069682 -0.000477622 7 1 0.002237654 -0.001019421 -0.002675499 8 1 0.001764150 -0.000180436 -0.000553754 9 6 0.004077221 -0.011465340 -0.001709515 10 1 -0.003252872 0.002206780 -0.003586703 11 1 0.001956077 0.004610823 0.000046196 12 1 -0.003116324 0.003357766 0.003228405 13 7 0.001253088 0.004308728 -0.013180548 14 6 -0.038231935 0.000666637 0.029413280 15 1 0.017974862 0.009122379 0.006625755 16 1 -0.011962588 -0.005747366 -0.014657463 17 8 0.046233635 -0.061598590 -0.015863993 18 1 -0.010119469 0.055229303 -0.012066922 ------------------------------------------------------------------- Cartesian Forces: Max 0.061598590 RMS 0.016112352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.079380712 RMS 0.013450757 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= 3.72D-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 -0.99137. Iteration 1 RMS(Cart)= 0.05871644 RMS(Int)= 0.10251276 Iteration 2 RMS(Cart)= 0.03665917 RMS(Int)= 0.07348056 Iteration 3 RMS(Cart)= 0.03868119 RMS(Int)= 0.04643108 Iteration 4 RMS(Cart)= 0.02081056 RMS(Int)= 0.02387221 Iteration 5 RMS(Cart)= 0.01824571 RMS(Int)= 0.00245533 Iteration 6 RMS(Cart)= 0.00245281 RMS(Int)= 0.00003351 Iteration 7 RMS(Cart)= 0.00003792 RMS(Int)= 0.00000306 Iteration 8 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000306 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06173 0.00077 0.00091 0.00000 0.00091 2.06264 R2 2.04824 -0.01885 0.00749 0.00000 0.00749 2.05573 R3 2.06501 -0.00090 -0.00506 0.00000 -0.00506 2.05994 R4 2.82891 0.00638 0.06842 0.00000 0.06842 2.89733 R5 2.05104 0.00192 0.00462 0.00000 0.00462 2.05567 R6 2.05812 0.00189 0.00475 0.00000 0.00475 2.06287 R7 2.06551 -0.00093 -0.00566 0.00000 -0.00566 2.05985 R8 2.86036 0.00856 0.03506 0.00000 0.03506 2.89542 R9 2.05584 0.00304 0.00663 0.00000 0.00663 2.06246 R10 2.05849 0.00212 0.00389 0.00000 0.00389 2.06239 R11 2.05933 0.00155 0.00171 0.00000 0.00171 2.06104 R12 2.85997 0.00120 0.01970 0.00000 0.01970 2.87966 R13 2.88423 0.00769 0.01903 0.00000 0.01903 2.90327 R14 2.01931 0.01820 0.05150 0.00000 0.05150 2.07081 R15 2.01712 0.01849 0.05370 0.00000 0.05370 2.07083 R16 2.97386 -0.00173 -0.27938 0.00000 -0.27938 2.69447 R17 1.88113 0.01399 -0.00357 0.00000 -0.00357 1.87756 A1 1.91482 0.00309 0.01647 0.00000 0.01647 1.93129 A2 1.91048 0.00035 0.01970 0.00000 0.01970 1.93018 A3 1.91354 -0.00216 -0.02519 0.00000 -0.02519 1.88835 A4 1.93054 0.00588 0.02223 0.00000 0.02223 1.95276 A5 1.90393 -0.01215 -0.03426 0.00000 -0.03426 1.86968 A6 1.89032 0.00490 -0.00138 0.00000 -0.00138 1.88893 A7 1.91395 0.00327 0.01865 0.00000 0.01866 1.93261 A8 1.92239 0.00285 0.03046 0.00000 0.03047 1.95285 A9 1.90896 -0.00444 -0.04179 0.00000 -0.04178 1.86718 A10 1.90583 0.00237 0.02362 0.00000 0.02362 1.92944 A11 1.91537 -0.00349 -0.02669 0.00000 -0.02669 1.88868 A12 1.89725 -0.00060 -0.00686 0.00000 -0.00686 1.89039 A13 1.90345 0.00450 0.02783 0.00000 0.02784 1.93129 A14 1.88969 0.00504 0.03299 0.00000 0.03299 1.92269 A15 1.92752 -0.00402 -0.02899 0.00000 -0.02899 1.89853 A16 1.88914 0.00514 0.03365 0.00000 0.03366 1.92280 A17 1.92759 -0.00434 -0.02947 0.00000 -0.02946 1.89813 A18 1.92553 -0.00585 -0.03597 0.00000 -0.03596 1.88956 A19 1.92294 0.00444 -0.01468 0.00000 -0.01468 1.90826 A20 1.92891 -0.00605 -0.00395 0.00000 -0.00395 1.92495 A21 1.87117 0.00372 0.02620 0.00000 0.02620 1.89737 A22 1.94074 -0.00052 -0.01359 0.00000 -0.01359 1.92715 A23 1.86600 0.00037 0.03361 0.00000 0.03361 1.89961 A24 1.93188 -0.00154 -0.02583 0.00000 -0.02583 1.90605 A25 1.88397 -0.00744 -0.02890 0.00000 -0.02889 1.85508 A26 1.87226 -0.01076 -0.01530 0.00000 -0.01530 1.85695 A27 1.84218 0.05951 -0.02924 0.00000 -0.02923 1.81295 A28 1.88768 0.00469 0.04414 0.00000 0.04414 1.93182 A29 2.01651 -0.01656 -0.02335 0.00000 -0.02334 1.99317 A30 1.95457 -0.02774 0.04378 0.00000 0.04379 1.99835 A31 3.56416 0.04043 0.57904 0.00000 0.57904 4.14320 A32 1.18241 0.07938 1.07366 0.00000 1.07366 2.25607 D1 3.01832 -0.00138 0.05667 0.00000 0.05668 3.07499 D2 0.86658 0.00037 0.08618 0.00000 0.08618 0.95276 D3 -1.24036 0.00347 0.10381 0.00000 0.10381 -1.13655 D4 -1.16768 -0.00637 0.04215 0.00000 0.04214 -1.12554 D5 2.96376 -0.00462 0.07165 0.00000 0.07165 3.03541 D6 0.85682 -0.00153 0.08928 0.00000 0.08928 0.94610 D7 0.93465 -0.00347 0.04825 0.00000 0.04825 0.98290 D8 -1.21709 -0.00172 0.07775 0.00000 0.07775 -1.13934 D9 2.95915 0.00138 0.09538 0.00000 0.09538 3.05454 D10 1.12665 0.00425 0.00128 0.00000 0.00129 1.12793 D11 -3.01172 -0.00071 -0.02263 0.00000 -0.02262 -3.03434 D12 -0.90110 -0.00267 -0.04122 0.00000 -0.04121 -0.94232 D13 -3.05619 0.00335 -0.01604 0.00000 -0.01604 -3.07223 D14 -0.91137 -0.00161 -0.03995 0.00000 -0.03996 -0.95132 D15 1.19925 -0.00357 -0.05854 0.00000 -0.05854 1.14070 D16 -0.97294 0.00380 -0.00707 0.00000 -0.00706 -0.98000 D17 1.17188 -0.00116 -0.03097 0.00000 -0.03097 1.14091 D18 -3.00069 -0.00312 -0.04956 0.00000 -0.04956 -3.05025 D19 -3.10511 0.00027 -0.03465 0.00000 -0.03465 -3.13976 D20 1.03669 -0.00080 -0.00425 0.00000 -0.00425 1.03243 D21 -1.03477 0.00007 -0.02094 0.00000 -0.02094 -1.05570 D22 -0.99817 0.00043 -0.03689 0.00000 -0.03689 -1.03505 D23 -3.13955 -0.00064 -0.00649 0.00000 -0.00649 3.13714 D24 1.07218 0.00023 -0.02318 0.00000 -0.02318 1.04900 D25 1.08963 0.00031 -0.03550 0.00000 -0.03549 1.05414 D26 -1.05175 -0.00076 -0.00510 0.00000 -0.00510 -1.05685 D27 -3.12321 0.00012 -0.02178 0.00000 -0.02178 3.13820 D28 1.07129 -0.00539 0.00720 0.00000 0.00720 1.07849 D29 3.10180 -0.00923 0.03629 0.00000 0.03630 3.13810 D30 -1.09446 -0.01605 0.06455 0.00000 0.06455 -1.02991 D31 3.13318 0.00187 0.02239 0.00000 0.02239 -3.12762 D32 -1.11949 -0.00197 0.05148 0.00000 0.05148 -1.06801 D33 0.96743 -0.00879 0.07973 0.00000 0.07973 1.04717 D34 -1.03377 0.00056 0.01121 0.00000 0.01121 -1.02256 D35 0.99675 -0.00328 0.04030 0.00000 0.04030 1.03705 D36 3.08367 -0.01010 0.06855 0.00000 0.06856 -3.13095 Item Value Threshold Converged? Maximum Force 0.079381 0.000450 NO RMS Force 0.013451 0.000300 NO Maximum Displacement 0.587013 0.001800 NO RMS Displacement 0.107211 0.001200 NO Predicted change in Energy=-1.761155D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.399828 -2.899030 1.315409 2 1 0 4.490182 -2.948692 1.321651 3 1 0 3.062998 -1.865310 1.278279 4 1 0 2.986935 -3.430361 2.173005 5 6 0 1.364835 -3.613641 0.049691 6 1 0 1.026711 -2.580569 0.007622 7 1 0 1.028322 -4.166462 -0.829395 8 1 0 1.038170 -4.111302 0.962807 9 6 0 3.455231 -4.998452 -0.056711 10 1 0 3.083943 -5.461372 -0.972693 11 1 0 4.545263 -4.945391 -0.066672 12 1 0 3.114044 -5.560434 0.813517 13 7 0 2.896700 -3.583899 0.039272 14 6 0 3.368862 -2.770507 -1.175556 15 1 0 4.464257 -2.788449 -1.150510 16 1 0 2.993345 -3.293054 -2.062563 17 8 0 2.800450 -1.479947 -0.964782 18 1 0 2.925712 -0.901383 -1.762739 --------------------------------------------------------------------- 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 2.500782 3.439162 2.729441 2.678295 0.000000 6 H 2.728261 3.722609 2.504522 3.041958 1.087812 7 H 3.439565 4.253755 3.725251 3.659565 1.091624 8 H 2.677939 3.660166 3.040383 2.392894 1.090026 9 C 2.508656 2.678156 3.428210 2.765834 2.509737 10 H 3.449753 3.681723 4.242521 3.745642 2.722997 11 H 2.722088 2.432546 3.673269 3.120873 3.449960 12 H 2.723350 2.995521 3.724587 2.530132 2.726383 13 N 1.533203 2.141767 2.125169 2.141152 1.532190 14 C 2.494471 2.743201 2.633295 3.434259 2.495643 15 H 2.688121 2.477484 2.952072 3.693275 3.424594 16 H 3.425081 3.716451 3.633804 4.237798 2.686343 17 O 2.751786 3.200028 2.291017 3.699270 2.764561 18 H 3.700051 4.019018 3.193086 4.678629 3.616295 6 7 8 9 10 6 H 0.000000 7 H 1.793225 0.000000 8 H 1.804343 1.793078 0.000000 9 C 3.427536 2.679391 2.769230 0.000000 10 H 3.673180 2.433702 3.123145 1.091409 0.000000 11 H 4.240060 3.682031 3.749030 1.091368 1.795151 12 H 3.726395 2.998759 2.536044 1.090656 1.789209 13 N 2.122389 2.141214 2.141309 1.523853 2.141037 14 C 2.630905 2.747116 3.435470 2.494597 2.713502 15 H 3.633346 3.715868 4.237230 2.664327 3.013537 16 H 2.942949 2.478882 3.693928 2.673044 2.428503 17 O 2.302844 3.221200 3.707460 3.692317 3.991513 18 H 3.091933 3.889982 4.614650 4.469552 4.630628 11 12 13 14 15 11 H 0.000000 12 H 1.789245 0.000000 13 N 2.140711 2.133866 0.000000 14 C 2.709920 3.435846 1.536343 0.000000 15 H 2.415299 3.655732 2.122629 1.095828 0.000000 16 H 3.020306 3.664344 2.124062 1.095833 1.802789 17 O 3.982496 4.462181 2.333239 1.425854 2.124835 18 H 4.674783 5.327225 3.231715 2.008679 2.510570 16 17 18 16 H 0.000000 17 O 2.128306 0.000000 18 H 2.411340 0.993561 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): 4.5048402 2.6973294 2.6936084 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 283.7001640542 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. 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 ints in memory in canonical form, NReq=5831638. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -287.806317005 A.U. after 13 cycles Convg = 0.5375D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000093425 0.000050021 -0.000091490 2 1 -0.000026101 0.000034105 0.000066476 3 1 0.000054314 0.000100959 0.000052547 4 1 0.000025577 0.000016482 0.000017082 5 6 -0.000047470 0.000017884 -0.000191242 6 1 -0.000006349 -0.000035638 0.000016340 7 1 -0.000049982 0.000019900 0.000037958 8 1 -0.000010745 -0.000003116 0.000006517 9 6 -0.000025486 0.000099133 -0.000090670 10 1 -0.000000267 -0.000005494 0.000032018 11 1 -0.000024768 0.000012857 0.000009888 12 1 0.000005859 0.000003751 -0.000015055 13 7 -0.000086252 -0.000221294 0.000350407 14 6 -0.000117029 0.000292930 0.000053787 15 1 -0.000052440 -0.000022308 -0.000007658 16 1 0.000054791 0.000032624 -0.000009679 17 8 0.000441923 -0.000654034 -0.000771001 18 1 -0.000228998 0.000261241 0.000533774 ------------------------------------------------------------------- Cartesian Forces: Max 0.000771001 RMS 0.000193471 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000711036 RMS 0.000116971 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 0.00775 Eigenvalues --- 0.02244 0.03553 0.04868 0.04977 0.05806 Eigenvalues --- 0.05922 0.05936 0.05956 0.05996 0.06100 Eigenvalues --- 0.06415 0.08124 0.11366 0.13327 0.14068 Eigenvalues --- 0.14712 0.14937 0.15630 0.15926 0.15951 Eigenvalues --- 0.15998 0.16008 0.16052 0.16145 0.17423 Eigenvalues --- 0.21208 0.26503 0.28798 0.30609 0.32354 Eigenvalues --- 0.33825 0.34608 0.34736 0.34801 0.34814 Eigenvalues --- 0.34816 0.34852 0.34877 0.34955 0.36647 Eigenvalues --- 0.37380 0.46035 0.57315 RFO step: Lambda=-5.77299958D-05 EMin= 9.41992263D-06 Quartic linear search produced a step of -0.42627. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.065 Iteration 1 RMS(Cart)= 0.00549420 RMS(Int)= 0.00017794 Iteration 2 RMS(Cart)= 0.00016735 RMS(Int)= 0.00000106 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000106 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 0.00019 2.05593 R3 2.05994 0.00000 -0.00002 -0.00011 -0.00012 2.05982 R4 2.89733 0.00013 0.00025 0.00078 0.00103 2.89836 R5 2.05567 -0.00003 0.00002 0.00054 0.00056 2.05623 R6 2.06287 -0.00002 0.00002 0.00041 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 2.06246 -0.00002 0.00002 0.00054 0.00056 2.06302 R10 2.06239 -0.00002 0.00001 0.00036 0.00037 2.06276 R11 2.06104 -0.00002 0.00001 0.00051 0.00051 2.06155 R12 2.87966 -0.00011 0.00007 -0.00074 -0.00066 2.87900 R13 2.90327 0.00017 0.00007 0.00396 0.00403 2.90730 R14 2.07081 -0.00005 0.00019 0.00136 0.00155 2.07237 R15 2.07083 -0.00003 0.00020 0.00141 0.00161 2.07243 R16 2.69447 -0.00041 -0.00104 0.00218 0.00114 2.69562 R17 1.87756 -0.00031 -0.00001 -0.00002 -0.00004 1.87752 A1 1.93129 -0.00008 0.00006 0.00074 0.00080 1.93208 A2 1.93018 -0.00006 0.00007 0.00050 0.00058 1.93076 A3 1.88835 0.00009 -0.00009 -0.00147 -0.00156 1.88679 A4 1.95276 -0.00004 0.00008 0.00051 0.00059 1.95335 A5 1.86968 0.00008 -0.00013 -0.00127 -0.00140 1.86828 A6 1.88893 0.00002 -0.00001 0.00086 0.00085 1.88978 A7 1.93261 -0.00003 0.00007 -0.00020 -0.00014 1.93247 A8 1.95285 -0.00002 0.00011 0.00158 0.00169 1.95454 A9 1.86718 0.00002 -0.00016 -0.00013 -0.00029 1.86689 A10 1.92944 -0.00004 0.00009 0.00105 0.00113 1.93058 A11 1.88868 0.00009 -0.00010 -0.00220 -0.00231 1.88637 A12 1.89039 -0.00001 -0.00003 -0.00027 -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 0.00216 1.92485 A15 1.89853 0.00002 -0.00011 -0.00204 -0.00215 1.89638 A16 1.92280 0.00000 0.00012 0.00204 0.00216 1.92496 A17 1.89813 -0.00003 -0.00011 -0.00161 -0.00173 1.89640 A18 1.88956 0.00001 -0.00014 -0.00272 -0.00286 1.88670 A19 1.90826 0.00006 -0.00006 0.00045 0.00039 1.90865 A20 1.92495 0.00002 -0.00001 0.00037 0.00035 1.92531 A21 1.89737 -0.00005 0.00010 0.00166 0.00176 1.89913 A22 1.92715 -0.00001 -0.00005 -0.00080 -0.00085 1.92630 A23 1.89961 -0.00002 0.00012 0.00084 0.00096 1.90057 A24 1.90605 0.00000 -0.00010 -0.00248 -0.00257 1.90348 A25 1.85508 0.00001 -0.00011 0.00088 0.00077 1.85585 A26 1.85695 0.00012 -0.00006 0.00001 -0.00005 1.85691 A27 1.81295 -0.00027 -0.00011 -0.00172 -0.00183 1.81112 A28 1.93182 -0.00003 0.00016 0.00296 0.00312 1.93494 A29 1.99317 0.00009 -0.00009 -0.00164 -0.00173 1.99144 A30 1.99835 0.00006 0.00016 -0.00061 -0.00045 1.99790 A31 4.14320 -0.00071 0.00215 -0.02858 -0.02644 4.11676 A32 2.25607 0.00038 0.00398 -0.03983 -0.03584 2.22023 D1 3.07499 0.00001 0.00021 0.00127 0.00148 3.07647 D2 0.95276 -0.00003 0.00032 0.00174 0.00206 0.95482 D3 -1.13655 0.00000 0.00038 0.00352 0.00390 -1.13265 D4 -1.12554 0.00001 0.00016 0.00065 0.00081 -1.12473 D5 3.03541 -0.00003 0.00027 0.00112 0.00139 3.03680 D6 0.94610 0.00000 0.00033 0.00291 0.00324 0.94933 D7 0.98290 0.00002 0.00018 0.00101 0.00119 0.98409 D8 -1.13934 -0.00002 0.00029 0.00148 0.00177 -1.13757 D9 3.05454 0.00000 0.00035 0.00326 0.00362 3.05815 D10 1.12793 -0.00004 0.00000 0.00488 0.00489 1.13282 D11 -3.03434 0.00001 -0.00008 0.00512 0.00504 -3.02931 D12 -0.94232 -0.00001 -0.00015 0.00212 0.00196 -0.94035 D13 -3.07223 -0.00003 -0.00006 0.00339 0.00333 -3.06890 D14 -0.95132 0.00003 -0.00015 0.00363 0.00348 -0.94784 D15 1.14070 0.00001 -0.00022 0.00063 0.00041 1.14111 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 -3.05025 0.00001 -0.00018 0.00047 0.00028 -3.04997 D19 -3.13976 0.00004 -0.00013 0.00011 -0.00002 -3.13978 D20 1.03243 -0.00004 -0.00002 -0.00017 -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 0.00026 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 -0.00643 -0.00640 1.07209 D29 3.13810 -0.00001 0.00013 -0.00259 -0.00246 3.13564 D30 -1.02991 -0.00001 0.00024 -0.00413 -0.00390 -1.03380 D31 -3.12762 0.00000 0.00009 -0.00444 -0.00435 -3.13197 D32 -1.06801 0.00003 0.00019 -0.00060 -0.00041 -1.06842 D33 1.04717 0.00002 0.00030 -0.00214 -0.00185 1.04532 D34 -1.02256 -0.00003 0.00004 -0.00640 -0.00635 -1.02891 D35 1.03705 0.00000 0.00015 -0.00256 -0.00241 1.03464 D36 -3.13095 0.00000 0.00025 -0.00410 -0.00385 -3.13480 Item Value Threshold Converged? Maximum Force 0.000711 0.000450 NO RMS Force 0.000117 0.000300 YES Maximum Displacement 0.035984 0.001800 NO RMS Displacement 0.005528 0.001200 NO Predicted change in Energy=-4.660048D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.399413 -2.898873 1.316331 2 1 0 4.489957 -2.946606 1.318954 3 1 0 3.059777 -1.865963 1.279206 4 1 0 2.989731 -3.431307 2.174698 5 6 0 1.363470 -3.616014 0.051800 6 1 0 1.023945 -2.583272 0.005478 7 1 0 1.029388 -4.172290 -0.826317 8 1 0 1.038666 -4.111707 0.966514 9 6 0 3.454617 -4.997793 -0.057420 10 1 0 3.081307 -5.458570 -0.974014 11 1 0 4.544710 -4.942153 -0.068122 12 1 0 3.112927 -5.558219 0.813955 13 7 0 2.895408 -3.583986 0.040016 14 6 0 3.367385 -2.771910 -1.178457 15 1 0 4.463634 -2.784453 -1.151561 16 1 0 2.992390 -3.297616 -2.064871 17 8 0 2.794309 -1.482414 -0.969716 18 1 0 2.944754 -0.895110 -1.756841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091591 0.000000 3 H 1.087949 1.792982 0.000000 4 H 1.090009 1.793854 1.804748 0.000000 5 C 2.501678 3.439289 2.728857 2.680585 0.000000 6 H 2.731444 3.724308 2.506297 3.047784 1.088108 7 H 3.439411 4.252061 3.724896 3.660340 1.091853 8 H 2.677026 3.659656 3.037439 2.393597 1.089913 9 C 2.509124 2.678377 3.427948 2.766287 2.508812 10 H 3.449482 3.681299 4.240789 3.746007 2.719977 11 H 2.720921 2.430882 3.671956 3.119432 3.448669 12 H 2.721503 2.995289 3.721832 2.527953 2.722800 13 N 1.533748 2.141150 2.124667 2.142212 1.532318 14 C 2.498222 2.743674 2.637322 3.438179 2.498343 15 H 2.690008 2.475970 2.953483 3.695241 3.427912 16 H 3.428876 3.717013 3.638272 4.241677 2.689806 17 O 2.756541 3.202670 2.296788 3.704553 2.764606 18 H 3.696778 4.007095 3.189572 4.678816 3.629733 6 7 8 9 10 6 H 0.000000 7 H 1.793570 0.000000 8 H 1.805525 1.793878 0.000000 9 C 3.426665 2.674770 2.769550 0.000000 10 H 3.668717 2.426253 3.122831 1.091706 0.000000 11 H 4.238576 3.677640 3.748661 1.091565 1.796907 12 H 3.723948 2.992060 2.533422 1.090927 1.791024 13 N 2.122497 2.139781 2.141116 1.523502 2.139365 14 C 2.632299 2.747962 3.437861 2.493770 2.709572 15 H 3.634649 3.718322 4.240076 2.667234 3.015502 16 H 2.944726 2.480414 3.697172 2.670977 2.422313 17 O 2.301539 3.220395 3.707351 3.691366 3.986503 18 H 3.105667 3.908250 4.625617 4.469900 4.632131 11 12 13 14 15 11 H 0.000000 12 H 1.790978 0.000000 13 N 2.139278 2.131641 0.000000 14 C 2.707193 3.434817 1.538475 0.000000 15 H 2.415799 3.658065 2.125662 1.096650 0.000000 16 H 3.016821 3.662308 2.126491 1.096685 1.806109 17 O 3.980775 4.460402 2.333749 1.426460 2.124857 18 H 4.667997 5.327463 3.234376 2.008862 2.498595 16 17 18 16 H 0.000000 17 O 2.129215 0.000000 18 H 2.422640 0.993542 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): 4.4995628 2.6969479 2.6919996 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 283.6161429146 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. 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 ints in memory in canonical form, NReq=5831638. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -287.806308084 A.U. after 10 cycles Convg = 0.5622D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000145353 0.000194422 -0.000877577 2 1 -0.000086723 0.000126995 0.000228999 3 1 0.000154553 0.000075531 0.000151458 4 1 -0.000031641 -0.000037659 -0.000023255 5 6 0.000246944 0.000317273 -0.000796749 6 1 -0.000041411 -0.000242332 0.000117663 7 1 -0.000261108 0.000112700 0.000246371 8 1 -0.000101367 0.000007360 0.000024762 9 6 -0.000223509 0.000299511 0.000165014 10 1 0.000269679 -0.000206803 0.000331726 11 1 -0.000185855 -0.000338779 0.000001272 12 1 0.000294001 -0.000269769 -0.000333004 13 7 0.000366312 0.000205679 -0.000220160 14 6 -0.000502994 0.000602471 0.000919876 15 1 -0.000630850 -0.000405357 -0.000135074 16 1 0.000386415 0.000217913 0.000487609 17 8 0.000473768 -0.000968368 -0.000768177 18 1 -0.000271567 0.000309213 0.000479247 ------------------------------------------------------------------- Cartesian Forces: Max 0.000968368 RMS 0.000376369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001049513 RMS 0.000273056 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= 8.92D-06 DEPred=-4.66D-06 R=-1.91D+00 Trust test=-1.91D+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 0.00755 Eigenvalues --- 0.01998 0.03302 0.04554 0.05027 0.05846 Eigenvalues --- 0.05939 0.05955 0.05970 0.06053 0.06134 Eigenvalues --- 0.06303 0.07365 0.08108 0.13310 0.13532 Eigenvalues --- 0.14919 0.15619 0.15696 0.15911 0.15965 Eigenvalues --- 0.15999 0.16015 0.16060 0.16484 0.17219 Eigenvalues --- 0.22274 0.23453 0.28350 0.29587 0.30952 Eigenvalues --- 0.34070 0.34544 0.34751 0.34805 0.34814 Eigenvalues --- 0.34815 0.34818 0.34859 0.35040 0.37183 Eigenvalues --- 0.38315 0.46364 0.51921 Eigenvalue 1 is 4.65D-05 Eigenvector: A32 A31 R16 D33 D36 1 0.83259 0.46978 -0.18541 0.06903 0.05146 D1 D7 D2 D32 D16 1 -0.05021 -0.04524 -0.04208 0.04168 0.04118 En-DIIS/RFO-DIIS IScMMF= 0 using points: 43 42 RFO step: Lambda=-1.35144941D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.24082 0.75918 Iteration 1 RMS(Cart)= 0.03738246 RMS(Int)= 0.05157373 Iteration 2 RMS(Cart)= 0.02577768 RMS(Int)= 0.02681715 Iteration 3 RMS(Cart)= 0.01268955 RMS(Int)= 0.00481893 Iteration 4 RMS(Cart)= 0.00306789 RMS(Int)= 0.00011627 Iteration 5 RMS(Cart)= 0.00014629 RMS(Int)= 0.00006240 Iteration 6 RMS(Cart)= 0.00000006 RMS(Int)= 0.00006240 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06281 -0.00009 -0.00013 0.00120 0.00107 2.06388 R2 2.05593 -0.00006 -0.00015 0.00662 0.00648 2.06240 R3 2.05982 0.00001 0.00009 -0.00157 -0.00148 2.05834 R4 2.89836 -0.00026 -0.00078 0.02878 0.02800 2.92637 R5 2.05623 -0.00022 -0.00042 0.00332 0.00289 2.05912 R6 2.06330 -0.00017 -0.00033 0.00294 0.00262 2.06592 R7 2.05964 0.00005 0.00016 -0.00162 -0.00146 2.05818 R8 2.89566 0.00015 -0.00018 0.00586 0.00567 2.90133 R9 2.06302 -0.00028 -0.00042 0.00369 0.00327 2.06629 R10 2.06276 -0.00020 -0.00028 0.00229 0.00201 2.06477 R11 2.06155 -0.00022 -0.00039 0.00233 0.00194 2.06349 R12 2.87900 0.00053 0.00050 0.00004 0.00054 2.87954 R13 2.90730 -0.00105 -0.00306 -0.01519 -0.01825 2.88905 R14 2.07237 -0.00063 -0.00118 0.01439 0.01321 2.08558 R15 2.07243 -0.00063 -0.00122 0.01584 0.01462 2.08705 R16 2.69562 -0.00064 -0.00087 -0.14428 -0.14515 2.55047 R17 1.87752 -0.00024 0.00003 -0.02761 -0.02758 1.84994 A1 1.93208 -0.00025 -0.00060 0.01056 0.00995 1.94204 A2 1.93076 -0.00011 -0.00044 -0.00501 -0.00544 1.92531 A3 1.88679 0.00037 0.00118 -0.00282 -0.00164 1.88515 A4 1.95335 -0.00005 -0.00045 -0.00046 -0.00090 1.95246 A5 1.86828 0.00025 0.00106 -0.00984 -0.00877 1.85951 A6 1.88978 -0.00019 -0.00065 0.00729 0.00665 1.89643 A7 1.93247 -0.00019 0.00011 0.02155 0.02168 1.95416 A8 1.95454 -0.00014 -0.00128 -0.00205 -0.00341 1.95113 A9 1.86689 0.00009 0.00022 -0.02633 -0.02614 1.84076 A10 1.93058 -0.00022 -0.00086 -0.00024 -0.00111 1.92947 A11 1.88637 0.00049 0.00175 0.00078 0.00254 1.88891 A12 1.89009 0.00001 0.00023 0.00514 0.00532 1.89541 A13 1.93347 -0.00036 -0.00165 0.01024 0.00856 1.94203 A14 1.92485 -0.00044 -0.00164 0.00809 0.00643 1.93128 A15 1.89638 0.00040 0.00163 -0.00772 -0.00610 1.89028 A16 1.92496 -0.00041 -0.00164 0.00719 0.00551 1.93047 A17 1.89640 0.00030 0.00131 -0.01004 -0.00876 1.88765 A18 1.88670 0.00056 0.00217 -0.00878 -0.00664 1.88006 A19 1.90865 0.00019 -0.00030 0.00480 0.00435 1.91301 A20 1.92531 -0.00005 -0.00027 -0.00050 -0.00071 1.92460 A21 1.89913 -0.00024 -0.00134 0.01273 0.01123 1.91036 A22 1.92630 0.00001 0.00065 -0.00455 -0.00382 1.92247 A23 1.90057 -0.00022 -0.00073 0.01508 0.01418 1.91475 A24 1.90348 0.00030 0.00195 -0.02716 -0.02514 1.87834 A25 1.85585 -0.00017 -0.00059 -0.01359 -0.01430 1.84155 A26 1.85691 0.00005 0.00004 0.00023 0.00026 1.85717 A27 1.81112 -0.00028 0.00139 -0.01490 -0.01362 1.79750 A28 1.93494 -0.00012 -0.00237 0.01269 0.01030 1.94524 A29 1.99144 0.00036 0.00131 -0.01025 -0.00924 1.98220 A30 1.99790 0.00010 0.00034 0.02131 0.02165 2.01956 A31 4.11676 -0.00066 0.02007 0.33525 0.35532 4.47208 A32 2.22023 0.00045 0.02721 0.64151 0.66872 2.88894 D1 3.07647 0.00009 -0.00112 -0.02311 -0.02422 3.05225 D2 0.95482 -0.00002 -0.00156 -0.02026 -0.02184 0.93298 D3 -1.13265 -0.00020 -0.00296 0.00542 0.00246 -1.13019 D4 -1.12473 0.00014 -0.00062 -0.01754 -0.01814 -1.14287 D5 3.03680 0.00003 -0.00106 -0.01469 -0.01576 3.02104 D6 0.94933 -0.00015 -0.00246 0.01098 0.00853 0.95787 D7 0.98409 0.00012 -0.00091 -0.01964 -0.02053 0.96356 D8 -1.13757 0.00001 -0.00134 -0.01679 -0.01815 -1.15572 D9 3.05815 -0.00018 -0.00275 0.00889 0.00614 3.06430 D10 1.13282 -0.00021 -0.00371 0.00853 0.00486 1.13768 D11 -3.02931 -0.00014 -0.00382 0.00813 0.00436 -3.02495 D12 -0.94035 0.00010 -0.00149 -0.01855 -0.02003 -0.96039 D13 -3.06890 -0.00012 -0.00253 0.02000 0.01747 -3.05143 D14 -0.94784 -0.00004 -0.00264 0.01960 0.01696 -0.93088 D15 1.14111 0.00019 -0.00031 -0.00708 -0.00743 1.13368 D16 -0.97680 -0.00009 -0.00243 0.02307 0.02063 -0.95617 D17 1.14426 -0.00002 -0.00255 0.02267 0.02012 1.16438 D18 -3.04997 0.00021 -0.00021 -0.00401 -0.00427 -3.05424 D19 -3.13978 0.00013 0.00002 -0.01825 -0.01827 3.12513 D20 1.03225 -0.00009 0.00014 -0.02096 -0.02076 1.01149 D21 -1.05495 -0.00001 -0.00057 -0.01979 -0.02038 -1.07533 D22 -1.03474 0.00012 -0.00023 -0.01637 -0.01665 -1.05139 D23 3.13729 -0.00010 -0.00011 -0.01908 -0.01913 3.11816 D24 1.05009 -0.00003 -0.00082 -0.01791 -0.01875 1.03134 D25 1.05440 0.00011 -0.00020 -0.01851 -0.01874 1.03566 D26 -1.05675 -0.00010 -0.00008 -0.02122 -0.02122 -1.07798 D27 3.13924 -0.00003 -0.00079 -0.02004 -0.02085 3.11839 D28 1.07209 0.00013 0.00486 0.00708 0.01195 1.08404 D29 3.13564 -0.00006 0.00187 0.01513 0.01693 -3.13062 D30 -1.03380 -0.00006 0.00296 0.03222 0.03502 -0.99878 D31 -3.13197 0.00010 0.00330 0.02903 0.03250 -3.09947 D32 -1.06842 -0.00010 0.00031 0.03708 0.03748 -1.03094 D33 1.04532 -0.00009 0.00140 0.05417 0.05557 1.10089 D34 -1.02891 0.00016 0.00482 0.01627 0.02116 -1.00775 D35 1.03464 -0.00003 0.00183 0.02432 0.02614 1.06078 D36 -3.13480 -0.00003 0.00292 0.04142 0.04423 -3.09057 Item Value Threshold Converged? Maximum Force 0.001050 0.000450 NO RMS Force 0.000273 0.000300 YES Maximum Displacement 0.458326 0.001800 NO RMS Displacement 0.071652 0.001200 NO Predicted change in Energy=-6.444724D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.398983 -2.895864 1.346565 2 1 0 4.488958 -2.963460 1.360386 3 1 0 3.067104 -1.856609 1.316411 4 1 0 2.976086 -3.432342 2.194953 5 6 0 1.359909 -3.597724 0.042533 6 1 0 1.042079 -2.555862 0.013874 7 1 0 1.031093 -4.150024 -0.841782 8 1 0 1.026565 -4.097287 0.951127 9 6 0 3.456316 -4.968552 -0.087231 10 1 0 3.067702 -5.410713 -1.008683 11 1 0 4.546579 -4.900229 -0.109481 12 1 0 3.124623 -5.538432 0.783158 13 7 0 2.894709 -3.557810 0.040582 14 6 0 3.387953 -2.752634 -1.161785 15 1 0 4.489554 -2.805647 -1.120698 16 1 0 2.992378 -3.259172 -2.059941 17 8 0 2.897687 -1.518250 -0.922003 18 1 0 2.797510 -1.137645 -1.818352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092156 0.000000 3 H 1.091377 1.802421 0.000000 4 H 1.089226 1.790289 1.806393 0.000000 5 C 2.520105 3.453979 2.751138 2.696718 0.000000 6 H 2.728858 3.722930 2.507247 3.043962 1.089640 7 H 3.459579 4.267823 3.750052 3.676932 1.093238 8 H 2.688523 3.666227 3.052519 2.406219 1.089140 9 C 2.520931 2.679989 3.435970 2.792656 2.508172 10 H 3.461417 3.690732 4.247084 3.766382 2.703431 11 H 2.730298 2.432057 3.672280 3.151438 3.445939 12 H 2.715855 2.970704 3.720684 2.539852 2.725635 13 N 1.548566 2.153315 2.133435 2.159556 1.535320 14 C 2.512460 2.760074 2.654668 3.449541 2.505498 15 H 2.699050 2.486098 2.977169 3.698226 3.431496 16 H 3.449870 3.745108 3.656846 4.258448 2.683276 17 O 2.701021 3.135295 2.270173 3.658594 2.760308 18 H 3.670123 4.037199 3.227434 4.626461 3.403172 6 7 8 9 10 6 H 0.000000 7 H 1.809315 0.000000 8 H 1.804072 1.793690 0.000000 9 C 3.414650 2.668528 2.782262 0.000000 10 H 3.646772 2.401035 3.119645 1.093436 0.000000 11 H 4.218151 3.668476 3.762992 1.092629 1.804505 12 H 3.718133 2.991818 2.550875 1.091952 1.797289 13 N 2.106384 2.145309 2.147113 1.523788 2.136383 14 C 2.631353 2.758603 3.442186 2.463662 2.681675 15 H 3.637957 3.721034 4.237109 2.610324 2.969945 16 H 2.932409 2.474706 3.692342 2.651189 2.395818 17 O 2.322882 3.227514 3.696099 3.593536 3.897138 18 H 2.906876 3.626065 4.423318 4.255192 4.357485 11 12 13 14 15 11 H 0.000000 12 H 1.796125 0.000000 13 N 2.133842 2.127708 0.000000 14 C 2.657427 3.407758 1.528818 0.000000 15 H 2.326603 3.599418 2.111362 1.103641 0.000000 16 H 2.985448 3.646330 2.123892 1.104420 1.824664 17 O 3.849262 4.372749 2.255301 1.349653 2.056919 18 H 4.487373 5.122673 3.053241 1.840623 2.476281 16 17 18 16 H 0.000000 17 O 2.081990 0.000000 18 H 2.144112 0.978947 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): 4.4303457 2.7881918 2.7720644 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 285.9495502744 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. 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 ints in memory in canonical form, NReq=5831638. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -287.797057137 A.U. after 13 cycles Convg = 0.3099D-08 -V/T = 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002067752 0.000803694 -0.007461380 2 1 -0.000566236 0.000985605 -0.000693687 3 1 0.001721664 -0.001895313 0.001096196 4 1 -0.001250337 -0.001031837 -0.000708621 5 6 0.004866528 0.004283024 -0.000632314 6 1 -0.002871991 -0.001909151 -0.000695524 7 1 -0.000176062 0.001690289 0.000686060 8 1 0.000167245 -0.000102354 0.000468918 9 6 -0.001850869 -0.000136506 0.004509872 10 1 0.001418755 -0.000546058 0.001543553 11 1 -0.001048386 -0.001738984 -0.000191930 12 1 0.001380157 -0.001541258 -0.001701743 13 7 0.002754648 -0.018912460 0.008497396 14 6 0.022410003 -0.050655909 0.008387159 15 1 -0.003213983 -0.003958608 -0.002889194 16 1 0.003570474 0.000688760 0.003641080 17 8 -0.016507649 0.047483990 -0.008620361 18 1 -0.008736208 0.026493076 -0.005235481 ------------------------------------------------------------------- Cartesian Forces: Max 0.050655909 RMS 0.011559446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.074571292 RMS 0.010174036 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= 9.26D-03 DEPred=-6.44D-05 R=-1.44D+02 Trust test=-1.44D+02 RLast= 7.44D-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 -0.98947. Iteration 1 RMS(Cart)= 0.05412103 RMS(Int)= 0.05517673 Iteration 2 RMS(Cart)= 0.02642007 RMS(Int)= 0.03674944 Iteration 3 RMS(Cart)= 0.01796347 RMS(Int)= 0.01501834 Iteration 4 RMS(Cart)= 0.01241834 RMS(Int)= 0.00062735 Iteration 5 RMS(Cart)= 0.00087234 RMS(Int)= 0.00000198 Iteration 6 RMS(Cart)= 0.00000210 RMS(Int)= 0.00000077 Iteration 7 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06388 -0.00063 -0.00122 0.00000 -0.00122 2.06265 R2 2.06240 -0.00259 -0.00660 0.00000 -0.00660 2.05580 R3 2.05834 0.00044 0.00159 0.00000 0.00159 2.05993 R4 2.92637 -0.00804 -0.02873 0.00000 -0.02873 2.89764 R5 2.05912 -0.00097 -0.00342 0.00000 -0.00342 2.05570 R6 2.06592 -0.00136 -0.00302 0.00000 -0.00302 2.06290 R7 2.05818 0.00039 0.00166 0.00000 0.00166 2.05983 R8 2.90133 -0.00209 -0.00585 0.00000 -0.00585 2.89548 R9 2.06629 -0.00158 -0.00379 0.00000 -0.00379 2.06251 R10 2.06477 -0.00115 -0.00236 0.00000 -0.00236 2.06241 R11 2.06349 -0.00097 -0.00242 0.00000 -0.00242 2.06107 R12 2.87954 0.00328 0.00012 0.00000 0.00012 2.87966 R13 2.88905 0.01376 0.01407 0.00000 0.01407 2.90312 R14 2.08558 -0.00313 -0.01461 0.00000 -0.01461 2.07097 R15 2.08705 -0.00456 -0.01606 0.00000 -0.01606 2.07100 R16 2.55047 0.07457 0.14248 0.00000 0.14248 2.69296 R17 1.84994 0.01599 0.02732 0.00000 0.02732 1.87727 A1 1.94204 -0.00085 -0.01063 0.00000 -0.01063 1.93140 A2 1.92531 0.00136 0.00482 0.00000 0.00482 1.93013 A3 1.88515 -0.00006 0.00316 0.00000 0.00316 1.88832 A4 1.95246 0.00015 0.00030 0.00000 0.00030 1.95276 A5 1.85951 0.00208 0.01006 0.00000 0.01006 1.86957 A6 1.89643 -0.00274 -0.00742 0.00000 -0.00742 1.88901 A7 1.95416 -0.00250 -0.02132 0.00000 -0.02132 1.93284 A8 1.95113 -0.00138 0.00170 0.00000 0.00170 1.95284 A9 1.84076 0.00499 0.02615 0.00000 0.02615 1.86690 A10 1.92947 0.00014 -0.00002 0.00000 -0.00002 1.92944 A11 1.88891 0.00019 -0.00023 0.00000 -0.00023 1.88868 A12 1.89541 -0.00116 -0.00497 0.00000 -0.00497 1.89044 A13 1.94203 -0.00171 -0.01062 0.00000 -0.01062 1.93140 A14 1.93128 -0.00204 -0.00850 0.00000 -0.00850 1.92278 A15 1.89028 0.00126 0.00817 0.00000 0.00817 1.89845 A16 1.93047 -0.00207 -0.00759 0.00000 -0.00759 1.92288 A17 1.88765 0.00168 0.01037 0.00000 0.01037 1.89802 A18 1.88006 0.00321 0.00940 0.00000 0.00940 1.88946 A19 1.91301 0.00080 -0.00470 0.00000 -0.00469 1.90831 A20 1.92460 -0.00121 0.00035 0.00000 0.00035 1.92495 A21 1.91036 -0.00120 -0.01285 0.00000 -0.01285 1.89751 A22 1.92247 -0.00018 0.00463 0.00000 0.00462 1.92710 A23 1.91475 -0.00152 -0.01499 0.00000 -0.01498 1.89977 A24 1.87834 0.00332 0.02742 0.00000 0.02742 1.90576 A25 1.84155 -0.00280 0.01338 0.00000 0.01338 1.85493 A26 1.85717 -0.00417 -0.00021 0.00000 -0.00021 1.85696 A27 1.79750 0.02388 0.01529 0.00000 0.01529 1.81279 A28 1.94524 -0.00284 -0.01328 0.00000 -0.01328 1.93196 A29 1.98220 -0.00418 0.01085 0.00000 0.01086 1.99306 A30 2.01956 -0.00712 -0.02098 0.00000 -0.02098 1.99858 A31 4.47208 -0.04244 -0.32542 0.00000 -0.32542 4.14666 A32 2.88894 0.00226 -0.62621 0.00000 -0.62621 2.26273 D1 3.05225 0.00069 0.02250 0.00000 0.02250 3.07476 D2 0.93298 0.00117 0.01957 0.00000 0.01957 0.95255 D3 -1.13019 -0.00143 -0.00629 0.00000 -0.00629 -1.13648 D4 -1.14287 0.00078 0.01715 0.00000 0.01715 -1.12572 D5 3.02104 0.00127 0.01422 0.00000 0.01422 3.03526 D6 0.95787 -0.00134 -0.01165 0.00000 -0.01165 0.94622 D7 0.96356 0.00065 0.01914 0.00000 0.01914 0.98269 D8 -1.15572 0.00113 0.01621 0.00000 0.01621 -1.13951 D9 3.06430 -0.00147 -0.00966 0.00000 -0.00966 3.05464 D10 1.13768 -0.00010 -0.00965 0.00000 -0.00965 1.12804 D11 -3.02495 -0.00121 -0.00929 0.00000 -0.00929 -3.03424 D12 -0.96039 0.00183 0.01788 0.00000 0.01788 -0.94251 D13 -3.05143 -0.00023 -0.02058 0.00000 -0.02058 -3.07201 D14 -0.93088 -0.00134 -0.02023 0.00000 -0.02023 -0.95111 D15 1.13368 0.00170 0.00695 0.00000 0.00695 1.14063 D16 -0.95617 -0.00062 -0.02358 0.00000 -0.02358 -0.97975 D17 1.16438 -0.00173 -0.02323 0.00000 -0.02323 1.14115 D18 -3.05424 0.00131 0.00394 0.00000 0.00394 -3.05029 D19 3.12513 0.00027 0.01810 0.00000 0.01811 -3.13995 D20 1.01149 0.00018 0.02072 0.00000 0.02072 1.03221 D21 -1.07533 0.00012 0.01942 0.00000 0.01942 -1.05591 D22 -1.05139 -0.00008 0.01617 0.00000 0.01617 -1.03522 D23 3.11816 -0.00017 0.01879 0.00000 0.01879 3.13694 D24 1.03134 -0.00023 0.01748 0.00000 0.01748 1.04882 D25 1.03566 0.00018 0.01829 0.00000 0.01829 1.05395 D26 -1.07798 0.00010 0.02090 0.00000 0.02090 -1.05708 D27 3.11839 0.00004 0.01960 0.00000 0.01960 3.13799 D28 1.08404 0.00391 -0.00549 0.00000 -0.00549 1.07855 D29 -3.13062 -0.00268 -0.01432 0.00000 -0.01432 3.13825 D30 -0.99878 -0.00092 -0.03080 0.00000 -0.03080 -1.02958 D31 -3.09947 0.00321 -0.02785 0.00000 -0.02785 -3.12733 D32 -1.03094 -0.00339 -0.03668 0.00000 -0.03668 -1.06762 D33 1.10089 -0.00163 -0.05316 0.00000 -0.05316 1.04773 D34 -1.00775 0.00410 -0.01465 0.00000 -0.01465 -1.02240 D35 1.06078 -0.00249 -0.02348 0.00000 -0.02348 1.03730 D36 -3.09057 -0.00074 -0.03996 0.00000 -0.03996 -3.13053 Item Value Threshold Converged? Maximum Force 0.074571 0.000450 NO RMS Force 0.010174 0.000300 NO Maximum Displacement 0.443622 0.001800 NO RMS Displacement 0.067669 0.001200 NO Predicted change in Energy=-3.578724D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.398322 -2.898169 1.315976 2 1 0 4.488734 -2.946581 1.323013 3 1 0 3.060206 -1.864841 1.278530 4 1 0 2.985470 -3.429958 2.173296 5 6 0 1.365045 -3.615542 0.048658 6 1 0 1.025799 -2.582828 0.006339 7 1 0 1.029911 -4.168945 -0.830609 8 1 0 1.038378 -4.113503 0.961598 9 6 0 3.457396 -4.997469 -0.056412 10 1 0 3.087128 -5.460811 -0.972619 11 1 0 4.547367 -4.942817 -0.065809 12 1 0 3.116486 -5.559839 0.813691 13 7 0 2.896908 -3.583674 0.039311 14 6 0 3.369008 -2.769946 -1.175216 15 1 0 4.464481 -2.786804 -1.149289 16 1 0 2.994540 -3.292973 -2.062496 17 8 0 2.799608 -1.480667 -0.964699 18 1 0 2.921001 -0.902890 -1.763632 --------------------------------------------------------------------- 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 2.500987 3.439320 2.729672 2.678489 0.000000 6 H 2.728270 3.722615 2.504553 3.041980 1.087831 7 H 3.439778 4.253907 3.725515 3.659749 1.091641 8 H 2.678052 3.660231 3.040512 2.393035 1.090017 9 C 2.508784 2.678173 3.428292 2.766116 2.509720 10 H 3.449876 3.681818 4.242570 3.745862 2.722791 11 H 2.722172 2.432535 3.673260 3.121195 3.449918 12 H 2.723272 2.995262 3.724548 2.530234 2.726374 13 N 1.533365 2.141889 2.125257 2.141346 1.532223 14 C 2.494662 2.743380 2.633523 3.434421 2.495749 15 H 2.688240 2.477579 2.952341 3.693331 3.424673 16 H 3.425344 3.716756 3.634051 4.238016 2.686313 17 O 2.751227 3.199324 2.290759 3.698823 2.764517 18 H 3.700400 4.020179 3.193663 4.678636 3.614398 6 7 8 9 10 6 H 0.000000 7 H 1.793395 0.000000 8 H 1.804340 1.793085 0.000000 9 C 3.427403 2.679276 2.769366 0.000000 10 H 3.672904 2.433357 3.123109 1.091431 0.000000 11 H 4.239834 3.681888 3.749178 1.091381 1.795250 12 H 3.726310 2.998684 2.536198 1.090669 1.789294 13 N 2.122223 2.141257 2.141371 1.523852 2.140988 14 C 2.630914 2.747240 3.435543 2.494272 2.713164 15 H 3.633403 3.715931 4.237235 2.663764 3.013076 16 H 2.942843 2.478838 3.693912 2.672810 2.428153 17 O 2.303057 3.221280 3.707341 3.691282 3.990523 18 H 3.089786 3.887656 4.612937 4.468545 4.629032 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 2.709370 3.435553 1.536264 0.000000 15 H 2.414372 3.655148 2.122512 1.095910 0.000000 16 H 3.019936 3.664151 2.124060 1.095924 1.803019 17 O 3.981099 4.461247 2.332411 1.425052 2.124117 18 H 4.674257 5.326160 3.230756 2.008193 2.511748 16 17 18 16 H 0.000000 17 O 2.127818 0.000000 18 H 2.409818 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): 4.5041078 2.6981525 2.6943841 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 283.7205506976 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. 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 ints in memory in canonical form, NReq=5831638. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -287.806317166 A.U. after 13 cycles Convg = 0.7421D-08 -V/T = 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000068268 0.000056334 -0.000166700 2 1 -0.000032011 0.000045106 0.000058276 3 1 0.000072578 0.000079736 0.000061213 4 1 0.000013616 0.000004275 0.000008631 5 6 0.000000275 0.000063568 -0.000192903 6 1 -0.000030343 -0.000059424 0.000007017 7 1 -0.000051784 0.000038063 0.000044124 8 1 -0.000009542 -0.000005137 0.000011469 9 6 -0.000041500 0.000100345 -0.000051589 10 1 0.000013861 -0.000009947 0.000049324 11 1 -0.000036614 -0.000004119 0.000007623 12 1 0.000020002 -0.000009138 -0.000031918 13 7 -0.000067768 -0.000368483 0.000432940 14 6 0.000041862 0.000010419 0.000012868 15 1 -0.000089738 -0.000059612 -0.000034740 16 1 0.000096019 0.000037600 0.000026995 17 8 0.000251262 -0.000255532 -0.000701958 18 1 -0.000218445 0.000335946 0.000459328 ------------------------------------------------------------------- Cartesian Forces: Max 0.000701958 RMS 0.000165364 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000741046 RMS 0.000107129 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 --- 0.00077 0.00218 0.00261 0.00309 0.00683 Eigenvalues --- 0.01522 0.04310 0.04980 0.05377 0.05821 Eigenvalues --- 0.05898 0.05930 0.05972 0.06007 0.06112 Eigenvalues --- 0.07081 0.07893 0.12389 0.13465 0.14790 Eigenvalues --- 0.15009 0.15494 0.15838 0.15979 0.16001 Eigenvalues --- 0.16013 0.16079 0.16161 0.17043 0.18108 Eigenvalues --- 0.23253 0.26403 0.29064 0.30940 0.32901 Eigenvalues --- 0.33618 0.34661 0.34745 0.34804 0.34810 Eigenvalues --- 0.34816 0.34854 0.34867 0.35343 0.36609 Eigenvalues --- 0.37276 0.43717 0.49998 RFO step: Lambda=-3.37917555D-05 EMin= 7.65262394D-04 Quartic linear search produced a step of -0.40955. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.380 Iteration 1 RMS(Cart)= 0.00670791 RMS(Int)= 0.00023172 Iteration 2 RMS(Cart)= 0.00022427 RMS(Int)= 0.00000267 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000266 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 2.06256 R2 2.05580 -0.00001 -0.00003 -0.00094 -0.00097 2.05483 R3 2.05993 0.00000 0.00001 0.00017 0.00017 2.06010 R4 2.89764 0.00005 -0.00013 -0.00182 -0.00194 2.89570 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 0.00025 0.00022 2.89571 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 2.06092 R12 2.87966 -0.00009 0.00000 0.00114 0.00114 2.88081 R13 2.90312 0.00028 0.00006 0.00227 0.00233 2.90545 R14 2.07097 -0.00009 -0.00006 -0.00023 -0.00029 2.07068 R15 2.07100 -0.00007 -0.00007 -0.00024 -0.00031 2.07069 R16 2.69296 0.00009 0.00062 -0.00226 -0.00164 2.69132 R17 1.87727 -0.00020 0.00012 -0.00098 -0.00086 1.87640 A1 1.93140 -0.00009 -0.00005 -0.00134 -0.00139 1.93001 A2 1.93013 -0.00005 0.00002 0.00201 0.00203 1.93217 A3 1.88832 0.00009 0.00001 -0.00080 -0.00078 1.88753 A4 1.95276 -0.00003 0.00000 0.00211 0.00211 1.95487 A5 1.86957 0.00010 0.00004 -0.00036 -0.00031 1.86926 A6 1.88901 -0.00001 -0.00003 -0.00182 -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 1.95509 A9 1.86690 0.00006 0.00011 0.00137 0.00148 1.86839 A10 1.92944 -0.00003 0.00000 0.00185 0.00185 1.93129 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 1.93100 A14 1.92278 -0.00003 -0.00004 -0.00011 -0.00014 1.92263 A15 1.89845 0.00003 0.00004 -0.00018 -0.00015 1.89830 A16 1.92288 -0.00002 -0.00003 0.00018 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 1.88987 A19 1.90831 0.00007 -0.00002 -0.00056 -0.00059 1.90773 A20 1.92495 0.00001 0.00000 0.00174 0.00175 1.92670 A21 1.89751 -0.00006 -0.00006 -0.00242 -0.00248 1.89503 A22 1.92710 -0.00001 0.00002 0.00158 0.00161 1.92870 A23 1.89977 -0.00003 -0.00007 -0.00364 -0.00371 1.89606 A24 1.90576 0.00003 0.00012 0.00315 0.00328 1.90904 A25 1.85493 -0.00001 0.00006 0.00006 0.00012 1.85506 A26 1.85696 0.00009 0.00000 -0.00217 -0.00218 1.85478 A27 1.81279 -0.00011 0.00007 -0.00271 -0.00265 1.81014 A28 1.93196 -0.00006 -0.00006 0.00659 0.00653 1.93849 A29 1.99306 0.00006 0.00005 0.00043 0.00048 1.99354 A30 1.99858 0.00002 -0.00009 -0.00299 -0.00309 1.99549 A31 4.14666 -0.00074 -0.00142 -0.03284 -0.03425 4.11241 A32 2.26273 0.00039 -0.00273 -0.03549 -0.03822 2.22451 D1 3.07476 0.00002 0.00010 0.00848 0.00858 3.08333 D2 0.95255 -0.00002 0.00009 0.00576 0.00584 0.95840 D3 -1.13648 -0.00002 -0.00003 0.00235 0.00232 -1.13416 D4 -1.12572 0.00002 0.00007 0.00627 0.00634 -1.11938 D5 3.03526 -0.00002 0.00006 0.00355 0.00361 3.03887 D6 0.94622 -0.00002 -0.00005 0.00014 0.00009 0.94631 D7 0.98269 0.00003 0.00008 0.00756 0.00764 0.99034 D8 -1.13951 -0.00001 0.00007 0.00484 0.00491 -1.13460 D9 3.05464 -0.00001 -0.00004 0.00143 0.00139 3.05603 D10 1.12804 -0.00004 -0.00004 -0.00345 -0.00349 1.12455 D11 -3.03424 0.00000 -0.00004 -0.00063 -0.00067 -3.03491 D12 -0.94251 0.00001 0.00008 0.00193 0.00201 -0.94050 D13 -3.07201 -0.00003 -0.00009 -0.00645 -0.00654 -3.07856 D14 -0.95111 0.00001 -0.00009 -0.00364 -0.00372 -0.95483 D15 1.14063 0.00002 0.00003 -0.00108 -0.00105 1.13958 D16 -0.97975 -0.00003 -0.00010 -0.00596 -0.00606 -0.98581 D17 1.14115 0.00001 -0.00010 -0.00314 -0.00324 1.13791 D18 -3.05029 0.00002 0.00002 -0.00058 -0.00057 -3.05086 D19 -3.13995 0.00004 0.00008 0.00580 0.00588 -3.13407 D20 1.03221 -0.00004 0.00009 0.00432 0.00441 1.03662 D21 -1.05591 -0.00001 0.00008 0.00585 0.00593 -1.04998 D22 -1.03522 0.00005 0.00007 0.00532 0.00539 -1.02983 D23 3.13694 -0.00003 0.00008 0.00384 0.00393 3.14087 D24 1.04882 -0.00001 0.00008 0.00537 0.00545 1.05427 D25 1.05395 0.00004 0.00008 0.00582 0.00590 1.05985 D26 -1.05708 -0.00004 0.00009 0.00434 0.00443 -1.05264 D27 3.13799 -0.00001 0.00009 0.00587 0.00595 -3.13924 D28 1.07855 0.00000 -0.00002 -0.00464 -0.00467 1.07388 D29 3.13825 -0.00003 -0.00006 0.00191 0.00184 3.14009 D30 -1.02958 -0.00002 -0.00014 -0.00385 -0.00398 -1.03356 D31 -3.12733 0.00002 -0.00012 -0.00881 -0.00892 -3.13625 D32 -1.06762 0.00000 -0.00016 -0.00226 -0.00241 -1.07004 D33 1.04773 0.00001 -0.00023 -0.00801 -0.00824 1.03949 D34 -1.02240 0.00001 -0.00006 -0.00719 -0.00725 -1.02965 D35 1.03730 -0.00002 -0.00010 -0.00063 -0.00074 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 0.026786 0.001800 NO RMS Displacement 0.006726 0.001200 NO Predicted change in Energy=-8.995262D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.399075 -2.896490 1.312404 2 1 0 4.489681 -2.939613 1.315366 3 1 0 3.057415 -1.864948 1.272898 4 1 0 2.989925 -3.429721 2.170719 5 6 0 1.365560 -3.614784 0.048484 6 1 0 1.027143 -2.582091 0.005104 7 1 0 1.030673 -4.165803 -0.832233 8 1 0 1.039464 -4.113727 0.961210 9 6 0 3.457493 -5.001157 -0.053926 10 1 0 3.090763 -5.464047 -0.971654 11 1 0 4.547472 -4.947609 -0.059098 12 1 0 3.112534 -5.563501 0.814497 13 7 0 2.897610 -3.586306 0.039320 14 6 0 3.366595 -2.770862 -1.176825 15 1 0 4.461960 -2.780052 -1.149080 16 1 0 2.990580 -3.295941 -2.062036 17 8 0 2.787528 -1.486897 -0.966061 18 1 0 2.934319 -0.894706 -1.749458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091462 0.000000 3 H 1.087369 1.791115 0.000000 4 H 1.090158 1.794743 1.805313 0.000000 5 C 2.499725 3.438165 2.724608 2.678935 0.000000 6 H 2.726525 3.719378 2.498719 3.043169 1.087595 7 H 3.438016 4.252113 3.719300 3.660357 1.091528 8 H 2.678203 3.661689 3.037480 2.394802 1.090115 9 C 2.509959 2.681480 3.428750 2.763526 2.511713 10 H 3.450265 3.682418 4.241773 3.744751 2.727046 11 H 2.721567 2.434038 3.673865 3.114807 3.451458 12 H 2.728180 3.005361 3.727259 2.531282 2.726938 13 N 1.532337 2.140373 2.123752 2.139136 1.532342 14 C 2.492609 2.738761 2.630098 3.432496 2.493537 15 H 2.683689 2.469761 2.945528 3.689177 3.423249 16 H 3.422466 3.712293 3.629599 4.234869 2.682657 17 O 2.748153 3.195718 2.286635 3.695257 2.753034 18 H 3.687565 3.999242 3.176658 4.668746 3.618346 6 7 8 9 10 6 H 0.000000 7 H 1.791449 0.000000 8 H 1.805602 1.794220 0.000000 9 C 3.429572 2.681984 2.768555 0.000000 10 H 3.676718 2.439026 3.125244 1.091322 0.000000 11 H 4.241758 3.684676 3.747334 1.091306 1.794845 12 H 3.727301 2.999904 2.533967 1.090589 1.789050 13 N 2.123267 2.140298 2.140271 1.524457 2.141329 14 C 2.627856 2.742469 3.433659 2.498676 2.715037 15 H 3.628953 3.714086 4.236212 2.672382 3.019188 16 H 2.939003 2.471904 3.689938 2.675496 2.428921 17 O 2.289447 3.206398 3.697342 3.692000 3.988697 18 H 3.092423 3.894258 4.615224 4.473420 4.637708 11 12 13 14 15 11 H 0.000000 12 H 1.789284 0.000000 13 N 2.141233 2.134570 0.000000 14 C 2.716986 3.439293 1.537500 0.000000 15 H 2.427690 3.663901 2.123566 1.095755 0.000000 16 H 3.027158 3.664852 2.123359 1.095762 1.806818 17 O 3.987043 4.460349 2.330328 1.424186 2.123551 18 H 4.678206 5.329472 3.231994 2.008665 2.499734 16 17 18 16 H 0.000000 17 O 2.124860 0.000000 18 H 2.422148 0.992949 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): 4.5114036 2.6995916 2.6968790 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 283.8126352771 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. 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 ints in memory in canonical form, NReq=5831638. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -287.806307233 A.U. after 10 cycles Convg = 0.8557D-08 -V/T = 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000252672 -0.000542933 0.000127966 2 1 0.000017868 -0.000121642 0.000320546 3 1 -0.000158808 0.000319532 0.000212191 4 1 0.000229017 0.000290704 0.000176391 5 6 0.000028517 -0.000618015 -0.000134801 6 1 0.000061401 0.000036926 0.000262038 7 1 -0.000174105 -0.000248088 0.000128363 8 1 -0.000234502 0.000065904 -0.000138883 9 6 -0.000143520 0.000602465 -0.000280639 10 1 -0.000067481 -0.000013055 -0.000011303 11 1 0.000016149 0.000072145 0.000015937 12 1 -0.000021164 0.000067208 0.000060443 13 7 -0.000102760 0.000409800 -0.000264316 14 6 -0.000388465 -0.000754530 0.000377084 15 1 -0.000065670 -0.000328037 -0.000446516 16 1 0.000707820 -0.000123216 -0.000207198 17 8 0.000151597 0.000474352 -0.000301569 18 1 -0.000108565 0.000410483 0.000104265 ------------------------------------------------------------------- Cartesian Forces: Max 0.000754530 RMS 0.000288282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000796170 RMS 0.000265274 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= 9.93D-06 DEPred=-9.00D-06 R=-1.10D+00 Trust test=-1.10D+00 RLast= 6.09D-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 --- 0.00129 0.00224 0.00258 0.00311 0.00830 Eigenvalues --- 0.02369 0.04833 0.05082 0.05441 0.05846 Eigenvalues --- 0.05921 0.05931 0.05951 0.06034 0.06147 Eigenvalues --- 0.07180 0.07768 0.10558 0.14033 0.14344 Eigenvalues --- 0.14989 0.15353 0.15845 0.15896 0.15997 Eigenvalues --- 0.16007 0.16060 0.16123 0.16873 0.19275 Eigenvalues --- 0.21106 0.22041 0.28662 0.30957 0.31564 Eigenvalues --- 0.34528 0.34648 0.34778 0.34804 0.34815 Eigenvalues --- 0.34818 0.34844 0.34878 0.35101 0.37159 Eigenvalues --- 0.37999 0.46240 0.48785 En-DIIS/RFO-DIIS IScMMF= 0 using points: 46 45 RFO step: Lambda=-1.36289451D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.27077 0.72923 Iteration 1 RMS(Cart)= 0.00827210 RMS(Int)= 0.00031593 Iteration 2 RMS(Cart)= 0.00041812 RMS(Int)= 0.00000234 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000224 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06256 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 0.00031 0.00018 2.06028 R4 2.89570 0.00075 0.00142 -0.00028 0.00113 2.89683 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 2.89571 0.00033 -0.00016 -0.00085 -0.00101 2.89469 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 2.06092 0.00002 0.00011 0.00024 0.00035 2.06127 R12 2.88081 -0.00074 -0.00083 -0.00314 -0.00397 2.87683 R13 2.90545 0.00032 -0.00170 0.01105 0.00934 2.91480 R14 2.07068 -0.00007 0.00021 -0.00084 -0.00063 2.07005 R15 2.07069 -0.00002 0.00022 -0.00083 -0.00061 2.07008 R16 2.69132 0.00080 0.00119 0.00434 0.00553 2.69686 R17 1.87640 0.00015 0.00063 0.00157 0.00220 1.87860 A1 1.93001 -0.00007 0.00101 -0.00199 -0.00098 1.92903 A2 1.93217 -0.00040 -0.00148 -0.00061 -0.00209 1.93007 A3 1.88753 0.00024 0.00057 0.00003 0.00060 1.88813 A4 1.95487 -0.00033 -0.00154 -0.00009 -0.00163 1.95324 A5 1.86926 0.00013 0.00023 0.00292 0.00315 1.87241 A6 1.88715 0.00048 0.00135 -0.00009 0.00127 1.88842 A7 1.93016 0.00010 0.00195 -0.00185 0.00010 1.93026 A8 1.95509 -0.00018 -0.00165 0.00042 -0.00123 1.95386 A9 1.86839 -0.00017 -0.00108 0.00315 0.00207 1.87046 A10 1.93129 -0.00030 -0.00135 -0.00031 -0.00165 1.92964 A11 1.88736 0.00024 0.00096 -0.00038 0.00058 1.88794 A12 1.88872 0.00033 0.00126 -0.00092 0.00033 1.88906 A13 1.93100 0.00007 0.00030 0.00113 0.00143 1.93243 A14 1.92263 0.00005 0.00010 0.00044 0.00055 1.92318 A15 1.89830 0.00001 0.00011 -0.00052 -0.00041 1.89789 A16 1.92303 0.00007 -0.00011 0.00053 0.00042 1.92346 A17 1.89818 -0.00009 -0.00012 -0.00070 -0.00082 1.89736 A18 1.88987 -0.00011 -0.00029 -0.00097 -0.00126 1.88860 A19 1.90773 -0.00003 0.00043 0.00298 0.00341 1.91113 A20 1.92670 0.00002 -0.00127 0.00186 0.00058 1.92728 A21 1.89503 0.00019 0.00181 -0.00209 -0.00029 1.89474 A22 1.92870 -0.00013 -0.00117 0.00061 -0.00056 1.92814 A23 1.89606 0.00034 0.00270 0.00026 0.00296 1.89902 A24 1.90904 -0.00038 -0.00239 -0.00368 -0.00607 1.90296 A25 1.85506 0.00004 -0.00009 -0.00134 -0.00143 1.85363 A26 1.85478 0.00041 0.00159 0.00089 0.00248 1.85726 A27 1.81014 0.00060 0.00193 -0.00244 -0.00051 1.80963 A28 1.93849 -0.00062 -0.00476 0.00300 -0.00177 1.93673 A29 1.99354 -0.00021 -0.00035 -0.00236 -0.00271 1.99082 A30 1.99549 -0.00004 0.00225 0.00178 0.00404 1.99953 A31 4.11241 -0.00053 0.02498 0.00468 0.02965 4.14206 A32 2.22451 0.00030 0.02787 0.05928 0.08715 2.31166 D1 3.08333 -0.00030 -0.00626 0.00626 0.00000 3.08333 D2 0.95840 -0.00013 -0.00426 0.00236 -0.00191 0.95649 D3 -1.13416 0.00020 -0.00170 0.00705 0.00535 -1.12881 D4 -1.11938 -0.00018 -0.00463 0.00552 0.00089 -1.11849 D5 3.03887 -0.00002 -0.00263 0.00162 -0.00102 3.03785 D6 0.94631 0.00032 -0.00007 0.00631 0.00624 0.95255 D7 0.99034 -0.00023 -0.00557 0.00702 0.00144 0.99178 D8 -1.13460 -0.00007 -0.00358 0.00312 -0.00046 -1.13506 D9 3.05603 0.00027 -0.00101 0.00781 0.00680 3.06283 D10 1.12455 0.00007 0.00254 0.00519 0.00774 1.13229 D11 -3.03491 -0.00001 0.00049 0.00985 0.01034 -3.02457 D12 -0.94050 -0.00034 -0.00146 0.00586 0.00440 -0.93610 D13 -3.07856 0.00023 0.00477 0.00452 0.00930 -3.06926 D14 -0.95483 0.00015 0.00272 0.00919 0.01190 -0.94293 D15 1.13958 -0.00018 0.00076 0.00519 0.00596 1.14554 D16 -0.98581 0.00019 0.00442 0.00342 0.00784 -0.97797 D17 1.13791 0.00011 0.00236 0.00808 0.01044 1.14835 D18 -3.05086 -0.00022 0.00041 0.00409 0.00450 -3.04636 D19 -3.13407 -0.00007 -0.00429 0.00016 -0.00413 -3.13820 D20 1.03662 0.00004 -0.00322 -0.00521 -0.00842 1.02820 D21 -1.04998 -0.00006 -0.00433 -0.00358 -0.00791 -1.05788 D22 -1.02983 -0.00003 -0.00393 0.00080 -0.00313 -1.03296 D23 3.14087 0.00008 -0.00286 -0.00456 -0.00742 3.13345 D24 1.05427 -0.00002 -0.00397 -0.00293 -0.00691 1.04736 D25 1.05985 -0.00007 -0.00430 0.00048 -0.00382 1.05602 D26 -1.05264 0.00004 -0.00323 -0.00488 -0.00811 -1.06075 D27 -3.13924 -0.00006 -0.00434 -0.00325 -0.00760 3.13634 D28 1.07388 0.00011 0.00341 0.00319 0.00660 1.08048 D29 3.14009 -0.00039 -0.00134 0.00642 0.00509 -3.13801 D30 -1.03356 0.00004 0.00291 0.00768 0.01059 -1.02298 D31 -3.13625 0.00037 0.00651 0.00571 0.01222 -3.12403 D32 -1.07004 -0.00013 0.00176 0.00894 0.01070 -1.05934 D33 1.03949 0.00030 0.00601 0.01020 0.01620 1.05570 D34 -1.02965 0.00019 0.00529 0.00439 0.00968 -1.01997 D35 1.03656 -0.00031 0.00054 0.00763 0.00816 1.04472 D36 -3.13709 0.00012 0.00479 0.00888 0.01366 -3.12343 Item Value Threshold Converged? Maximum Force 0.000796 0.000450 NO RMS Force 0.000265 0.000300 YES Maximum Displacement 0.039713 0.001800 NO RMS Displacement 0.008275 0.001200 NO Predicted change in Energy=-2.358714D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.398330 -2.896882 1.314561 2 1 0 4.488834 -2.939726 1.317094 3 1 0 3.057314 -1.864676 1.278861 4 1 0 2.991753 -3.430206 2.174161 5 6 0 1.363990 -3.617744 0.047357 6 1 0 1.021946 -2.586831 -0.004600 7 1 0 1.031376 -4.177291 -0.828882 8 1 0 1.036264 -4.110137 0.963146 9 6 0 3.456166 -4.998975 -0.054426 10 1 0 3.084542 -5.462452 -0.970038 11 1 0 4.546027 -4.942956 -0.064862 12 1 0 3.116111 -5.560579 0.816641 13 7 0 2.895474 -3.586883 0.041403 14 6 0 3.371650 -2.772732 -1.179067 15 1 0 4.466544 -2.793447 -1.152060 16 1 0 2.991518 -3.292467 -2.065272 17 8 0 2.808543 -1.479385 -0.962687 18 1 0 2.919407 -0.884887 -1.751701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091348 0.000000 3 H 1.087665 1.790654 0.000000 4 H 1.090253 1.793428 1.804645 0.000000 5 C 2.502796 3.440435 2.730787 2.684787 0.000000 6 H 2.735601 3.727025 2.512270 3.055883 1.087416 7 H 3.440387 4.253328 3.727626 3.663261 1.091568 8 H 2.678589 3.662701 3.037502 2.398500 1.090195 9 C 2.509236 2.681040 3.429369 2.764655 2.509056 10 H 3.449638 3.683362 4.242909 3.744946 2.719989 11 H 2.721476 2.434338 3.673917 3.117274 3.448788 12 H 2.724491 3.000615 3.725158 2.529192 2.726965 13 N 1.532937 2.141260 2.126850 2.140671 1.531806 14 C 2.496859 2.739855 2.639088 3.438129 2.499772 15 H 2.689981 2.473584 2.959379 3.693807 3.426939 16 H 3.427135 3.715748 3.636777 4.241670 2.686606 17 O 2.746453 3.186436 2.287985 3.698524 2.771191 18 H 3.698574 4.012850 3.187995 4.679345 3.622766 6 7 8 9 10 6 H 0.000000 7 H 1.791394 0.000000 8 H 1.804771 1.793292 0.000000 9 C 3.427295 2.674800 2.771536 0.000000 10 H 3.668183 2.426325 3.124323 1.091449 0.000000 11 H 4.239587 3.677328 3.750843 1.091349 1.795872 12 H 3.728692 2.994554 2.539884 1.090777 1.789650 13 N 2.124223 2.140289 2.140109 1.522355 2.139280 14 C 2.633447 2.751781 3.439732 2.495620 2.713064 15 H 3.636565 3.717506 4.239645 2.662709 3.011088 16 H 2.936580 2.480672 3.696338 2.677979 2.432494 17 O 2.310042 3.233407 3.710884 3.692136 3.992624 18 H 3.090199 3.905916 4.617235 4.482697 4.646758 11 12 13 14 15 11 H 0.000000 12 H 1.789738 0.000000 13 N 2.138820 2.131936 0.000000 14 C 2.707487 3.438058 1.542444 0.000000 15 H 2.410126 3.654651 2.126536 1.095422 0.000000 16 H 3.023616 3.669507 2.129316 1.095439 1.805182 17 O 3.977595 4.462819 2.336087 1.427114 2.124049 18 H 4.686068 5.338274 3.242927 2.023954 2.528992 16 17 18 16 H 0.000000 17 O 2.129892 0.000000 18 H 2.428985 0.994113 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): 4.4998496 2.6942305 2.6915769 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 283.5520083584 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. 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 ints in memory in canonical form, NReq=5831638. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -287.806273004 A.U. after 10 cycles Convg = 0.9766D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006788 -0.000309027 0.000217932 2 1 0.000108486 -0.000136390 0.000097452 3 1 -0.000191943 0.000045277 -0.000183501 4 1 0.000039480 0.000084770 -0.000020165 5 6 0.000079302 -0.000458170 -0.000159457 6 1 0.000317115 0.000393650 0.000285093 7 1 -0.000084858 -0.000163225 0.000061882 8 1 -0.000169099 0.000104055 -0.000095991 9 6 -0.000054786 -0.000167934 0.000241989 10 1 0.000130605 -0.000113640 0.000094271 11 1 -0.000029296 -0.000180421 0.000010121 12 1 0.000129684 -0.000163481 -0.000126592 13 7 0.000585845 0.002183362 -0.002036794 14 6 -0.001444999 0.002235455 0.001264580 15 1 0.000038465 -0.000344292 -0.000186158 16 1 0.000157578 -0.000136315 -0.000048879 17 8 -0.000212657 -0.001041936 0.000295545 18 1 0.000594289 -0.001831738 0.000288672 ------------------------------------------------------------------- Cartesian Forces: Max 0.002235455 RMS 0.000670886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002873762 RMS 0.000511169 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= 3.42D-05 DEPred=-2.36D-05 R=-1.45D+00 Trust test=-1.45D+00 RLast= 1.05D-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 0.00818 Eigenvalues --- 0.04456 0.04972 0.05254 0.05779 0.05849 Eigenvalues --- 0.05904 0.05939 0.05949 0.06035 0.06110 Eigenvalues --- 0.07138 0.08258 0.12998 0.14364 0.14696 Eigenvalues --- 0.15173 0.15627 0.15873 0.15992 0.15999 Eigenvalues --- 0.16077 0.16096 0.16233 0.17544 0.18546 Eigenvalues --- 0.20645 0.26952 0.28971 0.30805 0.31657 Eigenvalues --- 0.34379 0.34655 0.34772 0.34794 0.34814 Eigenvalues --- 0.34817 0.34822 0.34855 0.35168 0.36846 Eigenvalues --- 0.37262 0.47714 0.51803 Eigenvalue 1 is 9.31D-07 Eigenvector: A32 A31 D36 D30 D34 1 0.86251 0.46555 0.06774 0.06240 0.06213 D28 D33 D31 R16 D35 1 0.05679 0.05472 0.04911 -0.04357 0.04165 En-DIIS/RFO-DIIS IScMMF= 0 using points: 47 46 45 RFO step: Lambda=-4.32053310D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.18397 0.17385 0.64218 Iteration 1 RMS(Cart)= 0.00799979 RMS(Int)= 0.00054114 Iteration 2 RMS(Cart)= 0.00057475 RMS(Int)= 0.00000163 Iteration 3 RMS(Cart)= 0.00000170 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 0.00007 0.00031 2.06265 R2 2.05539 0.00031 0.00017 0.00018 0.00035 2.05574 R3 2.06028 -0.00007 -0.00026 -0.00006 -0.00031 2.05997 R4 2.89683 0.00003 0.00032 0.00005 0.00037 2.89721 R5 2.05492 0.00026 0.00056 0.00013 0.00069 2.05561 R6 2.06276 0.00006 0.00008 0.00006 0.00013 2.06290 R7 2.06017 -0.00008 -0.00024 -0.00001 -0.00026 2.05991 R8 2.89469 -0.00014 0.00068 0.00034 0.00102 2.89571 R9 2.06254 -0.00008 -0.00006 0.00002 -0.00004 2.06250 R10 2.06235 -0.00004 0.00002 0.00001 0.00004 2.06239 R11 2.06127 -0.00006 -0.00019 0.00009 -0.00011 2.06116 R12 2.87683 0.00063 0.00251 0.00004 0.00254 2.87938 R13 2.91480 -0.00217 -0.00912 0.00115 -0.00797 2.90682 R14 2.07005 0.00004 0.00070 0.00048 0.00118 2.07123 R15 2.07008 0.00005 0.00070 0.00048 0.00117 2.07125 R16 2.69686 -0.00287 -0.00346 0.00000 -0.00346 2.69339 R17 1.87860 -0.00126 -0.00124 -0.00059 -0.00183 1.87678 A1 1.92903 0.00018 0.00169 0.00028 0.00197 1.93100 A2 1.93007 -0.00008 0.00040 -0.00048 -0.00007 1.93000 A3 1.88813 0.00008 0.00001 0.00016 0.00017 1.88831 A4 1.95324 0.00004 -0.00003 -0.00018 -0.00021 1.95303 A5 1.87241 -0.00033 -0.00237 -0.00016 -0.00253 1.86988 A6 1.88842 0.00010 0.00016 0.00041 0.00057 1.88899 A7 1.93026 0.00031 0.00164 0.00014 0.00178 1.93204 A8 1.95386 0.00001 -0.00045 -0.00016 -0.00060 1.95326 A9 1.87046 -0.00071 -0.00264 -0.00008 -0.00272 1.86774 A10 1.92964 -0.00017 0.00016 -0.00001 0.00016 1.92980 A11 1.88794 0.00021 0.00037 0.00002 0.00039 1.88834 A12 1.88906 0.00034 0.00083 0.00008 0.00092 1.88997 A13 1.93243 -0.00019 -0.00090 0.00039 -0.00051 1.93191 A14 1.92318 -0.00021 -0.00036 0.00010 -0.00025 1.92293 A15 1.89789 0.00018 0.00043 -0.00017 0.00026 1.89815 A16 1.92346 -0.00022 -0.00044 0.00012 -0.00033 1.92313 A17 1.89736 0.00017 0.00057 -0.00028 0.00029 1.89765 A18 1.88860 0.00029 0.00077 -0.00019 0.00058 1.88918 A19 1.91113 -0.00011 -0.00240 0.00046 -0.00195 1.90919 A20 1.92728 -0.00009 -0.00160 0.00027 -0.00132 1.92595 A21 1.89474 0.00012 0.00183 0.00069 0.00252 1.89726 A22 1.92814 0.00012 -0.00057 -0.00022 -0.00079 1.92735 A23 1.89902 -0.00017 -0.00003 -0.00022 -0.00025 1.89876 A24 1.90296 0.00013 0.00285 -0.00097 0.00188 1.90484 A25 1.85363 0.00008 0.00109 0.00036 0.00145 1.85508 A26 1.85726 0.00009 -0.00063 -0.00006 -0.00068 1.85658 A27 1.80963 -0.00103 0.00212 -0.00092 0.00120 1.81083 A28 1.93673 -0.00013 -0.00275 -0.00101 -0.00377 1.93296 A29 1.99082 0.00052 0.00191 0.00148 0.00339 1.99422 A30 1.99953 0.00034 -0.00131 0.00007 -0.00124 1.99829 A31 4.14206 0.00163 -0.00220 -0.03101 -0.03321 4.10885 A32 2.31166 -0.00113 -0.04657 -0.04854 -0.09511 2.21655 D1 3.08333 0.00004 -0.00551 -0.00215 -0.00766 3.07567 D2 0.95649 0.00002 -0.00220 -0.00235 -0.00455 0.95194 D3 -1.12881 -0.00016 -0.00586 -0.00176 -0.00762 -1.13642 D4 -1.11849 0.00011 -0.00480 -0.00183 -0.00663 -1.12512 D5 3.03785 0.00009 -0.00149 -0.00203 -0.00352 3.03433 D6 0.95255 -0.00009 -0.00515 -0.00143 -0.00658 0.94597 D7 0.99178 0.00003 -0.00609 -0.00191 -0.00800 0.98378 D8 -1.13506 0.00001 -0.00278 -0.00211 -0.00488 -1.13994 D9 3.06283 -0.00017 -0.00644 -0.00151 -0.00795 3.05488 D10 1.13229 -0.00009 -0.00408 -0.00186 -0.00593 1.12635 D11 -3.02457 -0.00019 -0.00801 -0.00136 -0.00937 -3.03394 D12 -0.93610 -0.00007 -0.00488 -0.00283 -0.00770 -0.94381 D13 -3.06926 0.00001 -0.00339 -0.00173 -0.00511 -3.07437 D14 -0.94293 -0.00010 -0.00732 -0.00123 -0.00855 -0.95148 D15 1.14554 0.00002 -0.00419 -0.00269 -0.00688 1.13866 D16 -0.97797 0.00011 -0.00251 -0.00167 -0.00418 -0.98215 D17 1.14835 0.00001 -0.00644 -0.00118 -0.00762 1.14074 D18 -3.04636 0.00013 -0.00331 -0.00264 -0.00595 -3.05231 D19 -3.13820 -0.00008 -0.00040 0.00059 0.00018 -3.13802 D20 1.02820 0.00004 0.00404 -0.00002 0.00402 1.03222 D21 -1.05788 0.00010 0.00264 0.00100 0.00364 -1.05425 D22 -1.03296 -0.00009 -0.00091 0.00080 -0.00011 -1.03307 D23 3.13345 0.00002 0.00353 0.00019 0.00373 3.13717 D24 1.04736 0.00008 0.00214 0.00121 0.00335 1.05070 D25 1.05602 -0.00009 -0.00067 0.00067 0.00000 1.05602 D26 -1.06075 0.00002 0.00377 0.00006 0.00383 -1.05692 D27 3.13634 0.00008 0.00238 0.00108 0.00345 3.13980 D28 1.08048 0.00013 -0.00239 -0.00118 -0.00357 1.07691 D29 -3.13801 0.00007 -0.00533 -0.00220 -0.00753 3.13765 D30 -1.02298 -0.00001 -0.00608 -0.00259 -0.00867 -1.03165 D31 -3.12403 -0.00003 -0.00424 -0.00036 -0.00461 -3.12864 D32 -1.05934 -0.00009 -0.00718 -0.00138 -0.00856 -1.06790 D33 1.05570 -0.00017 -0.00793 -0.00177 -0.00971 1.04599 D34 -1.01997 0.00009 -0.00324 -0.00135 -0.00459 -1.02456 D35 1.04472 0.00003 -0.00619 -0.00237 -0.00855 1.03617 D36 -3.12343 -0.00004 -0.00693 -0.00276 -0.00969 -3.13312 Item Value Threshold Converged? Maximum Force 0.002874 0.000450 NO RMS Force 0.000511 0.000300 NO Maximum Displacement 0.050186 0.001800 NO RMS Displacement 0.008224 0.001200 NO Predicted change in Energy=-4.529539D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.397817 -2.896226 1.314225 2 1 0 4.488306 -2.943106 1.319707 3 1 0 3.058629 -1.863335 1.275470 4 1 0 2.987123 -3.427099 2.173174 5 6 0 1.363578 -3.618204 0.049711 6 1 0 1.022400 -2.586194 0.007019 7 1 0 1.029053 -4.171848 -0.829632 8 1 0 1.038236 -4.116790 0.962834 9 6 0 3.457742 -4.997701 -0.055825 10 1 0 3.087603 -5.461423 -0.971887 11 1 0 4.547609 -4.941261 -0.065342 12 1 0 3.117557 -5.560168 0.814564 13 7 0 2.895526 -3.584750 0.039807 14 6 0 3.365511 -2.771430 -1.178290 15 1 0 4.461178 -2.785257 -1.152974 16 1 0 2.990875 -3.297166 -2.064064 17 8 0 2.791079 -1.484054 -0.968244 18 1 0 2.945964 -0.892243 -1.750618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091510 0.000000 3 H 1.087849 1.792161 0.000000 4 H 1.090087 1.793378 1.804534 0.000000 5 C 2.501675 3.439851 2.730430 2.679835 0.000000 6 H 2.729014 3.723311 2.505538 3.042941 1.087782 7 H 3.440113 4.253927 3.725569 3.661357 1.091637 8 H 2.679716 3.661677 3.042661 2.395571 1.090059 9 C 2.509348 2.678714 3.428686 2.767076 2.509916 10 H 3.450040 3.681752 4.242369 3.746996 2.722753 11 H 2.721653 2.431975 3.672665 3.120698 3.449895 12 H 2.724847 2.997188 3.725920 2.532354 2.726292 13 N 1.533135 2.141682 2.125261 2.141144 1.532346 14 C 2.495846 2.744109 2.634341 3.435897 2.496547 15 H 2.688888 2.477863 2.952021 3.694328 3.425694 16 H 3.426250 3.717198 3.634962 4.239231 2.686858 17 O 2.751731 3.200646 2.291219 3.698967 2.761989 18 H 3.689632 4.001469 3.180082 4.671545 3.629875 6 7 8 9 10 6 H 0.000000 7 H 1.792855 0.000000 8 H 1.804594 1.793335 0.000000 9 C 3.427858 2.679429 2.769058 0.000000 10 H 3.672910 2.433283 3.122673 1.091426 0.000000 11 H 4.240127 3.681898 3.748679 1.091369 1.795553 12 H 3.726437 2.998777 2.535527 1.090721 1.789429 13 N 2.122921 2.141105 2.141161 1.523701 2.140636 14 C 2.632383 2.746228 3.436657 2.494938 2.712176 15 H 3.634612 3.715732 4.238650 2.665619 3.013530 16 H 2.944446 2.477425 3.694143 2.672603 2.426152 17 O 2.300885 3.216859 3.705781 3.690889 3.988409 18 H 3.107870 3.908781 4.626008 4.470909 4.637229 11 12 13 14 15 11 H 0.000000 12 H 1.789505 0.000000 13 N 2.140224 2.133500 0.000000 14 C 2.710014 3.436569 1.538225 0.000000 15 H 2.416354 3.657410 2.124425 1.096046 0.000000 16 H 3.020158 3.663839 2.125574 1.096059 1.803864 17 O 3.981571 4.460907 2.332380 1.425282 2.125203 18 H 4.669044 5.329083 3.233846 2.008712 2.497310 16 17 18 16 H 0.000000 17 O 2.127937 0.000000 18 H 2.425680 0.993147 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): 4.5022981 2.6979520 2.6942183 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 283.6853543157 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. 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 ints in memory in canonical form, NReq=5831638. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -287.806323148 A.U. after 10 cycles Convg = 0.3488D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000077641 -0.000044803 -0.000118724 2 1 -0.000017281 0.000000894 0.000071351 3 1 0.000003280 0.000042526 0.000028333 4 1 0.000009906 0.000027462 0.000014615 5 6 0.000049670 -0.000014062 -0.000166145 6 1 0.000005802 -0.000014575 0.000046384 7 1 -0.000062203 -0.000003311 0.000076624 8 1 -0.000041468 0.000013659 -0.000009270 9 6 -0.000110284 0.000139921 0.000080817 10 1 0.000050037 -0.000040496 0.000065998 11 1 -0.000034240 -0.000069227 -0.000005243 12 1 0.000058203 -0.000038574 -0.000066446 13 7 0.000244168 0.000262863 -0.000478803 14 6 -0.000319397 -0.000127797 0.000707048 15 1 -0.000185433 -0.000099957 -0.000059522 16 1 0.000144393 0.000060052 0.000118111 17 8 0.000317624 -0.000497081 -0.000516804 18 1 -0.000190416 0.000402507 0.000211675 ------------------------------------------------------------------- Cartesian Forces: Max 0.000707048 RMS 0.000195238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000557166 RMS 0.000107987 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= -5.01D-05 DEPred=-4.53D-05 R= 1.11D+00 SS= 1.41D+00 RLast= 1.08D-01 DXNew= 8.4090D-02 3.2506D-01 Trust test= 1.11D+00 RLast= 1.08D-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 --- 0.00005 0.00179 0.00257 0.00334 0.00432 Eigenvalues --- 0.01018 0.04558 0.05013 0.05583 0.05812 Eigenvalues --- 0.05866 0.05929 0.05964 0.05982 0.06067 Eigenvalues --- 0.06231 0.07990 0.11415 0.13687 0.14222 Eigenvalues --- 0.14843 0.15131 0.15797 0.15988 0.15999 Eigenvalues --- 0.16060 0.16075 0.16169 0.16597 0.17244 Eigenvalues --- 0.19723 0.23563 0.30508 0.30987 0.31637 Eigenvalues --- 0.34401 0.34643 0.34749 0.34805 0.34815 Eigenvalues --- 0.34818 0.34851 0.34884 0.35245 0.36762 Eigenvalues --- 0.37256 0.43345 0.55321 Eigenvalue 1 is 4.95D-05 Eigenvector: A32 A31 R16 D32 D33 1 0.72648 0.28456 -0.26317 0.18829 0.17860 D35 D36 D29 R4 D18 1 0.13396 0.12427 0.11988 0.11310 -0.11140 En-DIIS/RFO-DIIS IScMMF= 0 using points: 48 47 46 45 RFO step: Lambda=-2.62632874D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.04292 0.09044 0.05396 -0.18732 Iteration 1 RMS(Cart)= 0.00839564 RMS(Int)= 0.00011869 Iteration 2 RMS(Cart)= 0.00022042 RMS(Int)= 0.00000662 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000662 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06265 -0.00002 -0.00003 -0.00055 -0.00058 2.06208 R2 2.05574 -0.00003 -0.00009 0.00031 0.00022 2.05595 R3 2.05997 0.00000 0.00004 -0.00048 -0.00043 2.05953 R4 2.89721 -0.00001 -0.00020 0.01104 0.01084 2.90805 R5 2.05561 -0.00002 -0.00010 -0.00213 -0.00223 2.05338 R6 2.06290 -0.00004 -0.00002 -0.00009 -0.00011 2.06279 R7 2.05991 0.00000 0.00004 -0.00032 -0.00027 2.05964 R8 2.89571 0.00005 -0.00005 0.00786 0.00781 2.90352 R9 2.06250 -0.00006 -0.00001 0.00000 -0.00001 2.06249 R10 2.06239 -0.00004 -0.00001 -0.00030 -0.00032 2.06207 R11 2.06116 -0.00005 0.00001 -0.00030 -0.00028 2.06088 R12 2.87938 -0.00001 -0.00021 0.00377 0.00357 2.88294 R13 2.90682 -0.00055 0.00134 0.00334 0.00468 2.91150 R14 2.07123 -0.00019 -0.00009 0.00434 0.00425 2.07548 R15 2.07125 -0.00017 -0.00009 0.00385 0.00376 2.07501 R16 2.69339 -0.00011 0.00028 -0.02665 -0.02636 2.66703 R17 1.87678 0.00004 0.00005 0.00424 0.00429 1.88107 A1 1.93100 -0.00003 -0.00031 0.00000 -0.00031 1.93069 A2 1.93000 -0.00006 0.00010 -0.00016 -0.00007 1.92993 A3 1.88831 0.00009 -0.00006 -0.00059 -0.00065 1.88765 A4 1.95303 -0.00003 0.00017 0.00233 0.00250 1.95553 A5 1.86988 0.00000 0.00025 0.00025 0.00050 1.87038 A6 1.88899 0.00002 -0.00015 -0.00196 -0.00211 1.88688 A7 1.93204 -0.00001 -0.00041 -0.00085 -0.00127 1.93077 A8 1.95326 -0.00004 0.00023 0.00382 0.00405 1.95731 A9 1.86774 -0.00002 0.00044 0.00057 0.00101 1.86875 A10 1.92980 -0.00007 0.00013 0.00185 0.00197 1.93177 A11 1.88834 0.00012 -0.00015 -0.00166 -0.00182 1.88652 A12 1.88997 0.00004 -0.00024 -0.00405 -0.00429 1.88568 A13 1.93191 -0.00007 0.00009 0.00309 0.00318 1.93509 A14 1.92293 -0.00008 0.00004 0.00193 0.00196 1.92489 A15 1.89815 0.00008 -0.00007 -0.00203 -0.00210 1.89605 A16 1.92313 -0.00008 0.00007 0.00197 0.00204 1.92517 A17 1.89765 0.00006 -0.00007 -0.00313 -0.00320 1.89445 A18 1.88918 0.00010 -0.00007 -0.00208 -0.00215 1.88703 A19 1.90919 0.00005 0.00026 0.00194 0.00219 1.91138 A20 1.92595 -0.00005 0.00035 0.00098 0.00133 1.92729 A21 1.89726 -0.00002 -0.00040 0.00267 0.00227 1.89953 A22 1.92735 -0.00001 0.00019 -0.00306 -0.00286 1.92448 A23 1.89876 -0.00004 -0.00031 0.00465 0.00432 1.90308 A24 1.90484 0.00007 -0.00012 -0.00706 -0.00717 1.89768 A25 1.85508 -0.00003 -0.00011 0.00250 0.00238 1.85746 A26 1.85658 0.00002 -0.00011 0.00485 0.00473 1.86131 A27 1.81083 0.00009 -0.00051 -0.00549 -0.00601 1.80482 A28 1.93296 -0.00007 0.00083 0.00613 0.00692 1.93988 A29 1.99422 0.00004 -0.00013 -0.00783 -0.00797 1.98625 A30 1.99829 -0.00004 -0.00009 0.00022 0.00013 1.99842 A31 4.10885 -0.00056 -0.00389 0.02097 0.01708 4.12593 A32 2.21655 0.00039 0.00038 0.06876 0.06914 2.28569 D1 3.07567 -0.00001 0.00128 -0.01138 -0.01009 3.06558 D2 0.95194 0.00000 0.00065 -0.00946 -0.00882 0.94312 D3 -1.13642 -0.00004 0.00082 -0.00307 -0.00225 -1.13867 D4 -1.12512 0.00001 0.00102 -0.01156 -0.01053 -1.13566 D5 3.03433 0.00002 0.00039 -0.00965 -0.00926 3.02508 D6 0.94597 -0.00002 0.00057 -0.00325 -0.00269 0.94328 D7 0.98378 -0.00001 0.00128 -0.00973 -0.00845 0.97534 D8 -1.13994 0.00001 0.00065 -0.00782 -0.00717 -1.14712 D9 3.05488 -0.00004 0.00083 -0.00143 -0.00060 3.05427 D10 1.12635 -0.00002 0.00012 -0.00181 -0.00168 1.12467 D11 -3.03394 -0.00005 0.00085 -0.00128 -0.00043 -3.03437 D12 -0.94381 0.00000 0.00063 -0.00889 -0.00826 -0.95207 D13 -3.07437 0.00002 -0.00021 -0.00339 -0.00359 -3.07797 D14 -0.95148 -0.00002 0.00052 -0.00287 -0.00234 -0.95383 D15 1.13866 0.00003 0.00030 -0.01047 -0.01018 1.12848 D16 -0.98215 0.00002 -0.00027 -0.00443 -0.00469 -0.98685 D17 1.14074 -0.00002 0.00046 -0.00391 -0.00344 1.13729 D18 -3.05231 0.00004 0.00024 -0.01151 -0.01128 -3.06359 D19 -3.13802 0.00001 0.00056 -0.00572 -0.00516 3.14000 D20 1.03222 -0.00001 -0.00012 -0.00678 -0.00690 1.02532 D21 -1.05425 0.00000 0.00021 -0.00622 -0.00601 -1.06026 D22 -1.03307 0.00001 0.00059 -0.00504 -0.00445 -1.03752 D23 3.13717 -0.00001 -0.00009 -0.00610 -0.00619 3.13098 D24 1.05070 0.00000 0.00024 -0.00554 -0.00531 1.04540 D25 1.05602 0.00001 0.00060 -0.00567 -0.00507 1.05095 D26 -1.05692 -0.00002 -0.00009 -0.00673 -0.00681 -1.06373 D27 3.13980 0.00000 0.00025 -0.00617 -0.00593 3.13387 D28 1.07691 0.00002 -0.00015 0.00008 -0.00008 1.07683 D29 3.13765 -0.00006 0.00070 0.01072 0.01142 -3.13412 D30 -1.03165 -0.00005 0.00029 0.01051 0.01080 -1.02085 D31 -3.12864 0.00005 -0.00024 0.00663 0.00640 -3.12224 D32 -1.06790 -0.00004 0.00061 0.01727 0.01790 -1.05000 D33 1.04599 -0.00003 0.00020 0.01707 0.01727 1.06326 D34 -1.02456 0.00005 -0.00026 0.00148 0.00121 -1.02335 D35 1.03617 -0.00004 0.00058 0.01212 0.01271 1.04889 D36 -3.13312 -0.00003 0.00018 0.01192 0.01209 -3.12103 Item Value Threshold Converged? Maximum Force 0.000557 0.000450 NO RMS Force 0.000108 0.000300 YES Maximum Displacement 0.040230 0.001800 NO RMS Displacement 0.008392 0.001200 NO Predicted change in Energy=-4.932927D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.397737 -2.890627 1.319455 2 1 0 4.487609 -2.943867 1.327692 3 1 0 3.064990 -1.855656 1.277290 4 1 0 2.981913 -3.419363 2.176963 5 6 0 1.357604 -3.621736 0.049864 6 1 0 1.011790 -2.592416 0.009651 7 1 0 1.027376 -4.173060 -0.832483 8 1 0 1.038454 -4.127074 0.961288 9 6 0 3.457898 -4.996176 -0.057942 10 1 0 3.081571 -5.459019 -0.971919 11 1 0 4.547260 -4.934740 -0.073324 12 1 0 3.122776 -5.556712 0.815464 13 7 0 2.893546 -3.582237 0.040550 14 6 0 3.368103 -2.773885 -1.182200 15 1 0 4.466016 -2.790075 -1.158094 16 1 0 2.983686 -3.292403 -2.070498 17 8 0 2.812367 -1.494927 -0.964760 18 1 0 2.945090 -0.894284 -1.747365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091203 0.000000 3 H 1.087963 1.791812 0.000000 4 H 1.089858 1.792896 1.805961 0.000000 5 C 2.511677 3.448084 2.746048 2.684005 0.000000 6 H 2.738113 3.733909 2.522966 3.043431 1.086603 7 H 3.448779 4.260339 3.738098 3.666747 1.091579 8 H 2.687619 3.664819 3.060399 2.399115 1.089916 9 C 2.516779 2.681839 3.435126 2.776274 2.512358 10 H 3.456443 3.686617 4.247758 3.753077 2.718771 11 H 2.727569 2.435155 3.674512 3.132166 3.451530 12 H 2.727201 2.992008 3.730207 2.538067 2.728756 13 N 1.538873 2.145994 2.130728 2.144434 1.536478 14 C 2.504553 2.753497 2.642748 3.442348 2.505781 15 H 2.699923 2.490633 2.960931 3.704209 3.437011 16 H 3.438698 3.732420 3.643973 4.249358 2.692311 17 O 2.740123 3.187664 2.284892 3.688173 2.769317 18 H 3.687229 4.004513 3.176027 4.666661 3.631685 6 7 8 9 10 6 H 0.000000 7 H 1.791052 0.000000 8 H 1.805962 1.794395 0.000000 9 C 3.430172 2.680461 2.765479 0.000000 10 H 3.669454 2.427519 3.112185 1.091421 0.000000 11 H 4.241806 3.680497 3.746260 1.091201 1.797383 12 H 3.727285 3.003485 2.531705 1.090571 1.790525 13 N 2.126431 2.143326 2.141488 1.525587 2.140738 14 C 2.646819 2.749363 3.442808 2.492107 2.708554 15 H 3.651626 3.720606 4.245883 2.663366 3.012409 16 H 2.950487 2.476971 3.697611 2.679197 2.431189 17 O 2.322937 3.221193 3.712765 3.673931 3.973229 18 H 3.115831 3.907046 4.628497 4.465718 4.632143 11 12 13 14 15 11 H 0.000000 12 H 1.790516 0.000000 13 N 2.139392 2.133446 0.000000 14 C 2.699872 3.434381 1.540699 0.000000 15 H 2.404769 3.654245 2.130007 1.098297 0.000000 16 H 3.021711 3.670860 2.132756 1.098049 1.811661 17 O 3.954342 4.445633 2.318211 1.411331 2.109346 18 H 4.657750 5.323335 3.228681 2.007797 2.500895 16 17 18 16 H 0.000000 17 O 2.117292 0.000000 18 H 2.420099 0.995418 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): 4.4720577 2.7058621 2.7016688 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 283.6696525298 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. 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 ints in memory in canonical form, NReq=5831638. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -287.806105415 A.U. after 11 cycles Convg = 0.2224D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000818201 -0.001067408 -0.002396011 2 1 0.000177801 -0.000114882 -0.000156823 3 1 -0.000223591 -0.000285101 -0.000096915 4 1 -0.000147944 -0.000002257 0.000059515 5 6 0.002879409 -0.000133594 -0.000491467 6 1 -0.000093212 0.000837725 0.000381491 7 1 -0.000053576 -0.000206579 0.000162143 8 1 -0.000423923 0.000224505 -0.000027840 9 6 -0.000768550 0.001306018 0.001092656 10 1 0.000288618 -0.000178344 0.000141726 11 1 0.000006748 -0.000453758 -0.000056275 12 1 0.000226162 -0.000425860 -0.000154180 13 7 0.000855086 -0.001166345 -0.000445662 14 6 0.002276134 -0.004147240 0.000613288 15 1 -0.001374590 -0.001921603 -0.000374328 16 1 0.001175126 -0.000518174 0.001390498 17 8 -0.003663947 0.009678140 -0.001601745 18 1 -0.000317550 -0.001425242 0.001959930 ------------------------------------------------------------------- Cartesian Forces: Max 0.009678140 RMS 0.001782460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.009105857 RMS 0.001239696 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= 2.18D-04 DEPred=-4.93D-06 R=-4.41D+01 Trust test=-4.41D+01 RLast= 9.37D-02 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 -0.97959. Iteration 1 RMS(Cart)= 0.00822212 RMS(Int)= 0.00011555 Iteration 2 RMS(Cart)= 0.00021200 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06208 0.00018 0.00057 0.00000 0.00057 2.06264 R2 2.05595 -0.00020 -0.00021 0.00000 -0.00021 2.05574 R3 2.05953 0.00011 0.00042 0.00000 0.00042 2.05996 R4 2.90805 -0.00315 -0.01062 0.00000 -0.01062 2.89743 R5 2.05338 0.00081 0.00218 0.00000 0.00218 2.05556 R6 2.06279 -0.00001 0.00011 0.00000 0.00011 2.06289 R7 2.05964 0.00000 0.00027 0.00000 0.00027 2.05991 R8 2.90352 -0.00233 -0.00765 0.00000 -0.00765 2.89587 R9 2.06249 -0.00014 0.00001 0.00000 0.00001 2.06250 R10 2.06207 -0.00002 0.00031 0.00000 0.00031 2.06238 R11 2.06088 0.00002 0.00028 0.00000 0.00028 2.06116 R12 2.88294 -0.00039 -0.00349 0.00000 -0.00349 2.87945 R13 2.91150 -0.00129 -0.00458 0.00000 -0.00458 2.90692 R14 2.07548 -0.00136 -0.00417 0.00000 -0.00417 2.07131 R15 2.07501 -0.00129 -0.00368 0.00000 -0.00368 2.07133 R16 2.66703 0.00911 0.02583 0.00000 0.02583 2.69286 R17 1.88107 -0.00244 -0.00420 0.00000 -0.00420 1.87686 A1 1.93069 0.00029 0.00030 0.00000 0.00030 1.93099 A2 1.92993 0.00015 0.00007 0.00000 0.00007 1.93000 A3 1.88765 -0.00019 0.00064 0.00000 0.00064 1.88829 A4 1.95553 0.00004 -0.00245 0.00000 -0.00245 1.95309 A5 1.87038 -0.00034 -0.00049 0.00000 -0.00049 1.86989 A6 1.88688 0.00002 0.00207 0.00000 0.00207 1.88895 A7 1.93077 0.00024 0.00124 0.00000 0.00124 1.93201 A8 1.95731 -0.00031 -0.00397 0.00000 -0.00397 1.95334 A9 1.86875 -0.00038 -0.00099 0.00000 -0.00099 1.86776 A10 1.93177 -0.00028 -0.00193 0.00000 -0.00193 1.92984 A11 1.88652 0.00011 0.00178 0.00000 0.00178 1.88830 A12 1.88568 0.00063 0.00420 0.00000 0.00420 1.88989 A13 1.93509 -0.00044 -0.00312 0.00000 -0.00312 1.93198 A14 1.92489 -0.00040 -0.00192 0.00000 -0.00192 1.92297 A15 1.89605 0.00026 0.00206 0.00000 0.00206 1.89811 A16 1.92517 -0.00048 -0.00200 0.00000 -0.00200 1.92317 A17 1.89445 0.00049 0.00314 0.00000 0.00314 1.89758 A18 1.88703 0.00062 0.00211 0.00000 0.00211 1.88914 A19 1.91138 0.00014 -0.00215 0.00000 -0.00215 1.90923 A20 1.92729 -0.00046 -0.00131 0.00000 -0.00131 1.92598 A21 1.89953 -0.00008 -0.00222 0.00000 -0.00222 1.89731 A22 1.92448 0.00027 0.00281 0.00000 0.00281 1.92729 A23 1.90308 -0.00067 -0.00423 0.00000 -0.00423 1.89885 A24 1.89768 0.00080 0.00702 0.00000 0.00702 1.90470 A25 1.85746 -0.00138 -0.00233 0.00000 -0.00233 1.85513 A26 1.86131 -0.00150 -0.00463 0.00000 -0.00463 1.85668 A27 1.80482 0.00216 0.00589 0.00000 0.00589 1.81071 A28 1.93988 -0.00019 -0.00678 0.00000 -0.00678 1.93310 A29 1.98625 0.00082 0.00780 0.00000 0.00780 1.99406 A30 1.99842 -0.00006 -0.00013 0.00000 -0.00013 1.99829 A31 4.12593 -0.00011 -0.01673 0.00000 -0.01673 4.10920 A32 2.28569 0.00002 -0.06772 0.00000 -0.06772 2.21796 D1 3.06558 0.00033 0.00989 0.00000 0.00989 3.07546 D2 0.94312 0.00021 0.00864 0.00000 0.00864 0.95176 D3 -1.13867 -0.00045 0.00220 0.00000 0.00220 -1.13647 D4 -1.13566 0.00039 0.01032 0.00000 0.01032 -1.12534 D5 3.02508 0.00026 0.00907 0.00000 0.00907 3.03415 D6 0.94328 -0.00039 0.00263 0.00000 0.00263 0.94592 D7 0.97534 0.00026 0.00828 0.00000 0.00828 0.98361 D8 -1.14712 0.00013 0.00703 0.00000 0.00703 -1.14009 D9 3.05427 -0.00052 0.00059 0.00000 0.00059 3.05486 D10 1.12467 -0.00015 0.00165 0.00000 0.00165 1.12632 D11 -3.03437 -0.00046 0.00042 0.00000 0.00042 -3.03395 D12 -0.95207 0.00026 0.00810 0.00000 0.00810 -0.94397 D13 -3.07797 -0.00001 0.00352 0.00000 0.00352 -3.07444 D14 -0.95383 -0.00032 0.00230 0.00000 0.00230 -0.95153 D15 1.12848 0.00040 0.00997 0.00000 0.00997 1.13845 D16 -0.98685 0.00008 0.00460 0.00000 0.00460 -0.98225 D17 1.13729 -0.00023 0.00337 0.00000 0.00337 1.14066 D18 -3.06359 0.00049 0.01105 0.00000 0.01105 -3.05254 D19 3.14000 0.00003 0.00505 0.00000 0.00505 -3.13813 D20 1.02532 -0.00002 0.00676 0.00000 0.00676 1.03208 D21 -1.06026 0.00015 0.00589 0.00000 0.00589 -1.05437 D22 -1.03752 -0.00006 0.00436 0.00000 0.00436 -1.03316 D23 3.13098 -0.00010 0.00606 0.00000 0.00606 3.13705 D24 1.04540 0.00007 0.00520 0.00000 0.00520 1.05060 D25 1.05095 0.00001 0.00497 0.00000 0.00497 1.05592 D26 -1.06373 -0.00004 0.00667 0.00000 0.00667 -1.05706 D27 3.13387 0.00013 0.00581 0.00000 0.00581 3.13968 D28 1.07683 0.00095 0.00008 0.00000 0.00008 1.07691 D29 -3.13412 -0.00071 -0.01119 0.00000 -0.01119 3.13788 D30 -1.02085 -0.00040 -0.01058 0.00000 -0.01058 -1.03143 D31 -3.12224 0.00068 -0.00626 0.00000 -0.00626 -3.12851 D32 -1.05000 -0.00099 -0.01753 0.00000 -0.01753 -1.06753 D33 1.06326 -0.00068 -0.01692 0.00000 -0.01692 1.04634 D34 -1.02335 0.00108 -0.00119 0.00000 -0.00119 -1.02454 D35 1.04889 -0.00059 -0.01245 0.00000 -0.01246 1.03643 D36 -3.12103 -0.00028 -0.01184 0.00000 -0.01184 -3.13287 Item Value Threshold Converged? Maximum Force 0.009106 0.000450 NO RMS Force 0.001240 0.000300 NO Maximum Displacement 0.039410 0.001800 NO RMS Displacement 0.008221 0.001200 NO Predicted change in Energy=-1.237753D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.397815 -2.896111 1.314330 2 1 0 4.488292 -2.943121 1.319868 3 1 0 3.058757 -1.863177 1.275505 4 1 0 2.987017 -3.426940 2.173251 5 6 0 1.363455 -3.618278 0.049714 6 1 0 1.022182 -2.586322 0.007072 7 1 0 1.029019 -4.171876 -0.829690 8 1 0 1.038240 -4.117002 0.962803 9 6 0 3.457746 -4.997671 -0.055867 10 1 0 3.087480 -5.461376 -0.971887 11 1 0 4.547603 -4.941128 -0.065505 12 1 0 3.117664 -5.560098 0.814584 13 7 0 2.895485 -3.584700 0.039822 14 6 0 3.365563 -2.771482 -1.178372 15 1 0 4.461276 -2.785357 -1.153081 16 1 0 2.990726 -3.297074 -2.064196 17 8 0 2.791513 -1.484276 -0.968173 18 1 0 2.945955 -0.892268 -1.750546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091504 0.000000 3 H 1.087851 1.792154 0.000000 4 H 1.090082 1.793368 1.804563 0.000000 5 C 2.501879 3.440020 2.730749 2.679920 0.000000 6 H 2.729199 3.723528 2.505893 3.042951 1.087758 7 H 3.440290 4.254058 3.725825 3.661467 1.091636 8 H 2.679877 3.661742 3.043024 2.395642 1.090056 9 C 2.509499 2.678778 3.428818 2.767264 2.509965 10 H 3.450171 3.681851 4.242479 3.747121 2.722672 11 H 2.721773 2.432038 3.672703 3.120933 3.449928 12 H 2.724895 2.997082 3.726008 2.532470 2.726342 13 N 1.533252 2.141770 2.125373 2.141212 1.532430 14 C 2.496024 2.744300 2.634513 3.436029 2.496736 15 H 2.689114 2.478124 2.952203 3.694530 3.425925 16 H 3.426505 3.717510 3.635146 4.239438 2.686968 17 O 2.751491 3.200379 2.291086 3.698745 2.762138 18 H 3.689584 4.001530 3.179996 4.671448 3.629927 6 7 8 9 10 6 H 0.000000 7 H 1.792818 0.000000 8 H 1.804622 1.793356 0.000000 9 C 3.427905 2.679450 2.768985 0.000000 10 H 3.672840 2.433166 3.122459 1.091426 0.000000 11 H 4.240162 3.681870 3.748631 1.091365 1.795591 12 H 3.726454 2.998873 2.535449 1.090718 1.789451 13 N 2.122992 2.141150 2.141168 1.523739 2.140638 14 C 2.632678 2.746292 3.436784 2.494881 2.712102 15 H 3.634960 3.715831 4.238799 2.665574 3.013507 16 H 2.944569 2.477414 3.694213 2.672737 2.426254 17 O 2.301335 3.216948 3.705925 3.690544 3.988100 18 H 3.108045 3.908765 4.626072 4.470816 4.637142 11 12 13 14 15 11 H 0.000000 12 H 1.789526 0.000000 13 N 2.140207 2.133499 0.000000 14 C 2.709808 3.436525 1.538275 0.000000 15 H 2.416118 3.657347 2.124539 1.096092 0.000000 16 H 3.020190 3.663982 2.125721 1.096099 1.804023 17 O 3.981017 4.460597 2.332090 1.424998 2.124879 18 H 4.668823 5.328978 3.233752 2.008706 2.497388 16 17 18 16 H 0.000000 17 O 2.127719 0.000000 18 H 2.425587 0.993193 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): 4.5016759 2.6981076 2.6943764 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 283.6849365190 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. 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 ints in memory in canonical form, NReq=5831638. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -287.806323241 A.U. after 11 cycles Convg = 0.2289D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000058970 -0.000065971 -0.000165890 2 1 -0.000013310 -0.000001461 0.000066650 3 1 -0.000001365 0.000035789 0.000025655 4 1 0.000006704 0.000026818 0.000015524 5 6 0.000107841 -0.000016361 -0.000172702 6 1 0.000003998 0.000002871 0.000053159 7 1 -0.000062013 -0.000007464 0.000078372 8 1 -0.000049232 0.000018001 -0.000009685 9 6 -0.000123699 0.000164058 0.000101294 10 1 0.000054886 -0.000043298 0.000067582 11 1 -0.000033409 -0.000077071 -0.000006287 12 1 0.000061620 -0.000046412 -0.000068228 13 7 0.000256683 0.000235419 -0.000478244 14 6 -0.000267484 -0.000203405 0.000705833 15 1 -0.000210203 -0.000136899 -0.000065831 16 1 0.000165550 0.000048683 0.000144590 17 8 0.000237803 -0.000296928 -0.000539162 18 1 -0.000193340 0.000363632 0.000247366 ------------------------------------------------------------------- Cartesian Forces: Max 0.000705833 RMS 0.000188822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000569744 RMS 0.000110874 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 --- 0.00025 0.00110 0.00248 0.00321 0.00749 Eigenvalues --- 0.03144 0.04386 0.05045 0.05768 0.05790 Eigenvalues --- 0.05877 0.05930 0.05965 0.06042 0.06196 Eigenvalues --- 0.06786 0.08415 0.12240 0.13212 0.14302 Eigenvalues --- 0.14985 0.15699 0.15822 0.15952 0.16000 Eigenvalues --- 0.16003 0.16137 0.16309 0.17134 0.17779 Eigenvalues --- 0.22917 0.24068 0.30526 0.31058 0.32695 Eigenvalues --- 0.34282 0.34700 0.34776 0.34806 0.34813 Eigenvalues --- 0.34819 0.34858 0.34936 0.35375 0.36503 Eigenvalues --- 0.37309 0.43947 0.54359 RFO step: Lambda=-2.41836840D-05 EMin= 2.52178004D-04 Quartic linear search produced a step of -0.00051. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.555 Iteration 1 RMS(Cart)= 0.02158026 RMS(Int)= 0.00051504 Iteration 2 RMS(Cart)= 0.00049996 RMS(Int)= 0.00000595 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000594 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06264 -0.00001 0.00000 0.00070 0.00070 2.06335 R2 2.05574 -0.00003 0.00000 0.00084 0.00084 2.05658 R3 2.05996 0.00000 0.00000 0.00026 0.00026 2.06022 R4 2.89743 -0.00007 0.00000 -0.00515 -0.00515 2.89228 R5 2.05556 0.00000 0.00000 0.00275 0.00275 2.05832 R6 2.06289 -0.00004 0.00000 0.00051 0.00051 2.06341 R7 2.05991 0.00000 0.00000 0.00005 0.00005 2.05996 R8 2.89587 0.00000 0.00000 -0.00442 -0.00442 2.89146 R9 2.06250 -0.00006 0.00000 0.00092 0.00092 2.06342 R10 2.06238 -0.00004 0.00000 0.00102 0.00102 2.06340 R11 2.06116 -0.00005 0.00000 0.00072 0.00072 2.06188 R12 2.87945 -0.00002 0.00000 -0.00652 -0.00652 2.87293 R13 2.90692 -0.00057 0.00000 -0.00717 -0.00717 2.89975 R14 2.07131 -0.00021 0.00000 -0.00057 -0.00057 2.07074 R15 2.07133 -0.00020 0.00000 0.00097 0.00097 2.07230 R16 2.69286 0.00007 0.00000 -0.00853 -0.00853 2.68433 R17 1.87686 -0.00001 0.00000 0.00067 0.00067 1.87753 A1 1.93099 -0.00002 0.00000 0.00272 0.00271 1.93371 A2 1.93000 -0.00005 0.00000 0.00164 0.00164 1.93164 A3 1.88829 0.00009 0.00000 -0.00273 -0.00273 1.88556 A4 1.95309 -0.00003 0.00000 -0.00032 -0.00032 1.95277 A5 1.86989 0.00000 0.00000 -0.00462 -0.00463 1.86526 A6 1.88895 0.00002 0.00000 0.00301 0.00301 1.89196 A7 1.93201 -0.00001 0.00000 0.00432 0.00432 1.93633 A8 1.95334 -0.00004 0.00000 -0.00107 -0.00106 1.95228 A9 1.86776 -0.00003 0.00000 -0.00520 -0.00520 1.86256 A10 1.92984 -0.00008 0.00000 0.00015 0.00015 1.92998 A11 1.88830 0.00012 0.00000 -0.00196 -0.00196 1.88634 A12 1.88989 0.00005 0.00000 0.00353 0.00353 1.89342 A13 1.93198 -0.00008 0.00000 0.00131 0.00131 1.93328 A14 1.92297 -0.00009 0.00000 0.00252 0.00252 1.92549 A15 1.89811 0.00008 0.00000 -0.00235 -0.00235 1.89576 A16 1.92317 -0.00009 0.00000 0.00273 0.00273 1.92590 A17 1.89758 0.00007 0.00000 -0.00068 -0.00069 1.89690 A18 1.88914 0.00011 0.00000 -0.00377 -0.00377 1.88537 A19 1.90923 0.00005 0.00000 -0.00030 -0.00030 1.90894 A20 1.92598 -0.00006 0.00000 -0.00098 -0.00098 1.92500 A21 1.89731 -0.00002 0.00000 -0.00002 -0.00002 1.89729 A22 1.92729 0.00000 0.00000 0.00034 0.00034 1.92763 A23 1.89885 -0.00005 0.00000 0.00070 0.00070 1.89955 A24 1.90470 0.00008 0.00000 0.00028 0.00027 1.90497 A25 1.85513 -0.00006 0.00000 -0.00527 -0.00529 1.84984 A26 1.85668 -0.00001 0.00000 -0.00370 -0.00371 1.85296 A27 1.81071 0.00013 0.00000 -0.00170 -0.00170 1.80901 A28 1.93310 -0.00007 0.00000 -0.00526 -0.00530 1.92780 A29 1.99406 0.00006 0.00000 0.00587 0.00586 1.99992 A30 1.99829 -0.00004 0.00000 0.00837 0.00837 2.00666 A31 4.10920 -0.00055 0.00000 -0.03670 -0.03670 4.07250 A32 2.21796 0.00038 0.00000 -0.02142 -0.02142 2.19655 D1 3.07546 0.00000 0.00000 0.03685 0.03684 3.11231 D2 0.95176 0.00001 0.00000 0.03724 0.03724 0.98900 D3 -1.13647 -0.00005 0.00000 0.03751 0.03750 -1.09897 D4 -1.12534 0.00002 0.00000 0.03605 0.03606 -1.08928 D5 3.03415 0.00003 0.00000 0.03645 0.03645 3.07060 D6 0.94592 -0.00003 0.00000 0.03671 0.03671 0.98263 D7 0.98361 0.00000 0.00000 0.03472 0.03472 1.01833 D8 -1.14009 0.00001 0.00000 0.03512 0.03512 -1.10498 D9 3.05486 -0.00005 0.00000 0.03538 0.03538 3.09024 D10 1.12632 -0.00002 0.00000 0.01299 0.01298 1.13930 D11 -3.03395 -0.00006 0.00000 0.01180 0.01179 -3.02216 D12 -0.94397 0.00000 0.00000 0.01278 0.01277 -0.93120 D13 -3.07444 0.00002 0.00000 0.01419 0.01419 -3.06025 D14 -0.95153 -0.00002 0.00000 0.01300 0.01300 -0.93853 D15 1.13845 0.00004 0.00000 0.01398 0.01398 1.15243 D16 -0.98225 0.00002 0.00000 0.01526 0.01526 -0.96699 D17 1.14066 -0.00002 0.00000 0.01407 0.01407 1.15473 D18 -3.05254 0.00005 0.00000 0.01505 0.01505 -3.03750 D19 -3.13813 0.00001 0.00000 0.00044 0.00044 -3.13769 D20 1.03208 -0.00001 0.00000 0.00123 0.00123 1.03331 D21 -1.05437 0.00001 0.00000 -0.00001 -0.00001 -1.05438 D22 -1.03316 0.00001 0.00000 0.00022 0.00022 -1.03294 D23 3.13705 -0.00002 0.00000 0.00101 0.00101 3.13805 D24 1.05060 0.00000 0.00000 -0.00023 -0.00023 1.05037 D25 1.05592 0.00001 0.00000 0.00093 0.00093 1.05685 D26 -1.05706 -0.00002 0.00000 0.00172 0.00172 -1.05534 D27 3.13968 0.00000 0.00000 0.00048 0.00048 3.14015 D28 1.07691 0.00004 0.00000 0.01275 0.01274 1.08965 D29 3.13788 -0.00008 0.00000 0.00231 0.00232 3.14020 D30 -1.03143 -0.00006 0.00000 0.00931 0.00931 -1.02212 D31 -3.12851 0.00006 0.00000 0.01278 0.01277 -3.11573 D32 -1.06753 -0.00006 0.00000 0.00234 0.00235 -1.06518 D33 1.04634 -0.00004 0.00000 0.00935 0.00935 1.05569 D34 -1.02454 0.00007 0.00000 0.01379 0.01378 -1.01076 D35 1.03643 -0.00005 0.00000 0.00335 0.00336 1.03979 D36 -3.13287 -0.00003 0.00000 0.01035 0.01035 -3.12253 Item Value Threshold Converged? Maximum Force 0.000570 0.000450 NO RMS Force 0.000111 0.000300 YES Maximum Displacement 0.098890 0.001800 NO RMS Displacement 0.021623 0.001200 NO Predicted change in Energy=-9.898819D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.393531 -2.894517 1.307368 2 1 0 4.485207 -2.906876 1.290480 3 1 0 3.018269 -1.873317 1.280688 4 1 0 3.015665 -3.443919 2.169897 5 6 0 1.362533 -3.622348 0.049293 6 1 0 1.023664 -2.588794 -0.008352 7 1 0 1.030325 -4.191158 -0.821543 8 1 0 1.035909 -4.105769 0.970108 9 6 0 3.456692 -4.993910 -0.055158 10 1 0 3.085823 -5.458926 -0.970849 11 1 0 4.546892 -4.933812 -0.065520 12 1 0 3.115804 -5.552046 0.818216 13 7 0 2.892129 -3.585344 0.036986 14 6 0 3.358335 -2.775641 -1.180251 15 1 0 4.453600 -2.801774 -1.158632 16 1 0 2.979695 -3.305416 -2.062594 17 8 0 2.793432 -1.490348 -0.964186 18 1 0 2.998285 -0.874339 -1.716318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091876 0.000000 3 H 1.088294 1.794504 0.000000 4 H 1.090221 1.794810 1.804852 0.000000 5 C 2.497488 3.435628 2.704978 2.694744 0.000000 6 H 2.727794 3.710852 2.480319 3.073121 1.089215 7 H 3.434862 4.248085 3.707247 3.667240 1.091907 8 H 2.671939 3.665739 3.001675 2.407690 1.090082 9 C 2.503580 2.687805 3.422689 2.747334 2.505513 10 H 3.444002 3.685763 4.234451 3.732219 2.717248 11 H 2.715471 2.439470 3.676356 3.092172 3.445760 12 H 2.716406 3.015829 3.708968 2.506246 2.718260 13 N 1.530528 2.137631 2.119845 2.141161 1.530093 14 C 2.490706 2.718745 2.643115 3.433294 2.492372 15 H 2.685797 2.451570 2.978673 3.682270 3.418643 16 H 3.420049 3.697094 3.637297 4.234909 2.678754 17 O 2.737109 3.154706 2.288379 3.699770 2.760441 18 H 3.657870 3.922114 3.159178 4.658939 3.653029 6 7 8 9 10 6 H 0.000000 7 H 1.796913 0.000000 8 H 1.805200 1.793693 0.000000 9 C 3.421462 2.668147 2.774915 0.000000 10 H 3.662862 2.419627 3.130573 1.091913 0.000000 11 H 4.232672 3.672784 3.753022 1.091904 1.797245 12 H 3.720367 2.981618 2.537863 1.091101 1.791737 13 N 2.118096 2.137848 2.141754 1.520290 2.136249 14 C 2.618960 2.748088 3.433212 2.489222 2.705204 15 H 3.623944 3.709828 4.232322 2.648951 2.994417 16 H 2.925665 2.474831 3.690006 2.666146 2.416770 17 O 2.291786 3.228508 3.697405 3.679836 3.979340 18 H 3.123401 3.959138 4.637882 4.465473 4.645624 11 12 13 14 15 11 H 0.000000 12 H 1.791987 0.000000 13 N 2.137081 2.127973 0.000000 14 C 2.704254 3.429448 1.534481 0.000000 15 H 2.397745 3.641651 2.116997 1.095790 0.000000 16 H 3.015971 3.655809 2.119967 1.096612 1.800888 17 O 3.967324 4.447277 2.324025 1.420485 2.124572 18 H 4.647863 5.321524 3.230308 2.007972 2.478701 16 17 18 16 H 0.000000 17 O 2.129709 0.000000 18 H 2.455684 0.993547 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): 4.5174921 2.7117818 2.7077051 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 284.2231954975 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. 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 ints in memory in canonical form, NReq=5831638. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -287.806239105 A.U. after 11 cycles Convg = 0.5167D-08 -V/T = 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000051964 0.001026621 0.000332294 2 1 -0.000291591 0.000246691 0.000570441 3 1 0.000953148 -0.000108102 0.000597881 4 1 -0.000018936 -0.000060906 -0.000184071 5 6 -0.000951424 0.000945445 -0.000495997 6 1 -0.000395469 -0.001079567 -0.000120619 7 1 -0.000436625 0.000438963 0.000227980 8 1 0.000149642 -0.000068951 0.000009939 9 6 0.000118809 -0.000885316 -0.000066215 10 1 0.000411555 -0.000368142 0.000475305 11 1 -0.000381481 -0.000474754 0.000088936 12 1 0.000474184 -0.000462203 -0.000565622 13 7 0.000022053 -0.000419079 0.000873567 14 6 0.001101166 -0.002583823 -0.000172984 15 1 0.000263396 0.000641020 -0.000395441 16 1 -0.000213312 0.000968876 -0.000134558 17 8 -0.000544407 0.002228885 -0.001536707 18 1 -0.000312673 0.000014342 0.000495871 ------------------------------------------------------------------- Cartesian Forces: Max 0.002583823 RMS 0.000716664 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002285962 RMS 0.000693823 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= 8.41D-05 DEPred=-9.90D-06 R=-8.50D+00 Trust test=-8.50D+00 RLast= 1.29D-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 --- 0.00170 0.00251 0.00263 0.00344 0.00490 Eigenvalues --- 0.01254 0.04541 0.04951 0.05384 0.05835 Eigenvalues --- 0.05883 0.05954 0.05982 0.05998 0.06100 Eigenvalues --- 0.06298 0.07892 0.13161 0.14092 0.15018 Eigenvalues --- 0.15261 0.15588 0.15753 0.15987 0.16001 Eigenvalues --- 0.16015 0.16135 0.16312 0.16967 0.18080 Eigenvalues --- 0.21535 0.27732 0.30296 0.31111 0.32832 Eigenvalues --- 0.34299 0.34631 0.34771 0.34806 0.34813 Eigenvalues --- 0.34820 0.34849 0.34856 0.35520 0.36354 Eigenvalues --- 0.37279 0.47445 0.59217 En-DIIS/RFO-DIIS IScMMF= 0 using points: 51 50 RFO step: Lambda=-7.56582730D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.06847 0.93153 Iteration 1 RMS(Cart)= 0.01400887 RMS(Int)= 0.00023430 Iteration 2 RMS(Cart)= 0.00024668 RMS(Int)= 0.00000656 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000656 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06335 -0.00030 -0.00066 -0.00050 -0.00116 2.06219 R2 2.05658 -0.00052 -0.00078 -0.00085 -0.00163 2.05495 R3 2.06022 -0.00011 -0.00024 0.00031 0.00007 2.06029 R4 2.89228 0.00179 0.00480 0.00049 0.00529 2.89757 R5 2.05832 -0.00090 -0.00256 -0.00172 -0.00429 2.05403 R6 2.06341 -0.00028 -0.00048 -0.00051 -0.00099 2.06242 R7 2.05996 -0.00001 -0.00005 0.00042 0.00037 2.06033 R8 2.89146 0.00162 0.00411 0.00204 0.00615 2.89761 R9 2.06342 -0.00038 -0.00086 -0.00040 -0.00125 2.06216 R10 2.06340 -0.00041 -0.00095 -0.00044 -0.00139 2.06201 R11 2.06188 -0.00036 -0.00068 -0.00029 -0.00096 2.06092 R12 2.87293 0.00226 0.00607 -0.00174 0.00434 2.87727 R13 2.89975 0.00215 0.00668 0.01174 0.01842 2.91817 R14 2.07074 0.00024 0.00053 -0.00093 -0.00040 2.07035 R15 2.07230 -0.00029 -0.00090 -0.00100 -0.00191 2.07039 R16 2.68433 0.00229 0.00794 -0.00389 0.00405 2.68838 R17 1.87753 -0.00043 -0.00062 0.00117 0.00055 1.87808 A1 1.93371 -0.00089 -0.00253 -0.00368 -0.00621 1.92750 A2 1.93164 -0.00027 -0.00153 0.00082 -0.00072 1.93092 A3 1.88556 0.00074 0.00254 0.00003 0.00257 1.88813 A4 1.95277 -0.00026 0.00030 0.00230 0.00260 1.95537 A5 1.86526 0.00136 0.00431 0.00305 0.00736 1.87262 A6 1.89196 -0.00058 -0.00281 -0.00250 -0.00531 1.88665 A7 1.93633 -0.00075 -0.00402 -0.00471 -0.00873 1.92760 A8 1.95228 -0.00022 0.00099 0.00296 0.00396 1.95624 A9 1.86256 0.00100 0.00485 0.00462 0.00947 1.87203 A10 1.92998 -0.00015 -0.00014 0.00154 0.00139 1.93138 A11 1.88634 0.00070 0.00183 -0.00100 0.00083 1.88716 A12 1.89342 -0.00049 -0.00329 -0.00345 -0.00674 1.88668 A13 1.93328 -0.00051 -0.00122 0.00066 -0.00055 1.93273 A14 1.92549 -0.00074 -0.00235 -0.00003 -0.00237 1.92312 A15 1.89576 0.00068 0.00219 -0.00029 0.00190 1.89766 A16 1.92590 -0.00066 -0.00254 0.00057 -0.00197 1.92393 A17 1.89690 0.00036 0.00064 -0.00072 -0.00008 1.89682 A18 1.88537 0.00096 0.00351 -0.00025 0.00326 1.88863 A19 1.90894 0.00005 0.00028 0.00268 0.00294 1.91188 A20 1.92500 -0.00018 0.00091 0.00305 0.00395 1.92895 A21 1.89729 0.00026 0.00002 -0.00338 -0.00336 1.89393 A22 1.92763 0.00006 -0.00032 0.00083 0.00050 1.92813 A23 1.89955 -0.00022 -0.00065 -0.00259 -0.00324 1.89631 A24 1.90497 0.00003 -0.00026 -0.00074 -0.00099 1.90398 A25 1.84984 0.00091 0.00492 0.00029 0.00519 1.85504 A26 1.85296 0.00058 0.00346 0.00130 0.00474 1.85771 A27 1.80901 0.00187 0.00158 -0.00886 -0.00728 1.80174 A28 1.92780 -0.00042 0.00494 0.00765 0.01255 1.94035 A29 1.99992 -0.00087 -0.00546 -0.00112 -0.00658 1.99334 A30 2.00666 -0.00151 -0.00780 -0.00034 -0.00814 1.99852 A31 4.07250 -0.00032 0.03419 -0.05999 -0.02581 4.04669 A32 2.19655 0.00038 0.01995 0.01259 0.03255 2.22909 D1 3.11231 -0.00019 -0.03432 0.01196 -0.02236 3.08995 D2 0.98900 -0.00018 -0.03469 0.00723 -0.02747 0.96153 D3 -1.09897 -0.00027 -0.03493 0.00839 -0.02654 -1.12551 D4 -1.08928 -0.00012 -0.03359 0.00930 -0.02428 -1.11356 D5 3.07060 -0.00010 -0.03395 0.00456 -0.02939 3.04120 D6 0.98263 -0.00020 -0.03420 0.00573 -0.02847 0.95416 D7 1.01833 0.00003 -0.03234 0.01239 -0.01995 0.99838 D8 -1.10498 0.00005 -0.03271 0.00765 -0.02506 -1.13004 D9 3.09024 -0.00005 -0.03296 0.00882 -0.02414 3.06611 D10 1.13930 0.00010 -0.01210 -0.00090 -0.01300 1.12630 D11 -3.02216 -0.00006 -0.01099 0.00517 -0.00581 -3.02797 D12 -0.93120 -0.00012 -0.01190 0.00315 -0.00875 -0.93995 D13 -3.06025 0.00013 -0.01322 -0.00446 -0.01769 -3.07794 D14 -0.93853 -0.00003 -0.01211 0.00162 -0.01050 -0.94903 D15 1.15243 -0.00009 -0.01302 -0.00041 -0.01343 1.13900 D16 -0.96699 0.00007 -0.01421 -0.00516 -0.01937 -0.98636 D17 1.15473 -0.00009 -0.01310 0.00092 -0.01218 1.14255 D18 -3.03750 -0.00015 -0.01402 -0.00110 -0.01511 -3.05261 D19 -3.13769 -0.00005 -0.00041 0.00331 0.00290 -3.13479 D20 1.03331 -0.00002 -0.00114 -0.00259 -0.00374 1.02957 D21 -1.05438 0.00019 0.00001 0.00055 0.00056 -1.05382 D22 -1.03294 -0.00005 -0.00020 0.00352 0.00331 -1.02963 D23 3.13805 -0.00003 -0.00094 -0.00239 -0.00332 3.13473 D24 1.05037 0.00018 0.00022 0.00076 0.00097 1.05134 D25 1.05685 -0.00009 -0.00087 0.00365 0.00279 1.05963 D26 -1.05534 -0.00006 -0.00160 -0.00225 -0.00385 -1.05920 D27 3.14015 0.00015 -0.00045 0.00089 0.00044 3.14060 D28 1.08965 -0.00012 -0.01187 0.00379 -0.00809 1.08156 D29 3.14020 0.00010 -0.00216 0.01330 0.01115 -3.13184 D30 -1.02212 -0.00044 -0.00867 0.00919 0.00052 -1.02160 D31 -3.11573 -0.00003 -0.01190 0.00356 -0.00834 -3.12408 D32 -1.06518 0.00019 -0.00219 0.01307 0.01089 -1.05429 D33 1.05569 -0.00035 -0.00871 0.00896 0.00026 1.05595 D34 -1.01076 -0.00008 -0.01283 0.00256 -0.01028 -1.02104 D35 1.03979 0.00014 -0.00313 0.01207 0.00896 1.04875 D36 -3.12253 -0.00040 -0.00964 0.00796 -0.00168 -3.12420 Item Value Threshold Converged? Maximum Force 0.002286 0.000450 NO RMS Force 0.000694 0.000300 NO Maximum Displacement 0.059482 0.001800 NO RMS Displacement 0.014060 0.001200 NO Predicted change in Energy=-9.702685D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.397081 -2.889473 1.307447 2 1 0 4.487792 -2.924074 1.304882 3 1 0 3.049746 -1.859764 1.267920 4 1 0 2.997791 -3.422988 2.170343 5 6 0 1.360257 -3.624020 0.047696 6 1 0 1.014200 -2.594965 -0.004679 7 1 0 1.028638 -4.182815 -0.829173 8 1 0 1.037406 -4.118932 0.963960 9 6 0 3.457254 -5.000810 -0.050781 10 1 0 3.086680 -5.468330 -0.964524 11 1 0 4.546768 -4.941708 -0.061456 12 1 0 3.118388 -5.559879 0.822147 13 7 0 2.893194 -3.589459 0.039691 14 6 0 3.362467 -2.778375 -1.187735 15 1 0 4.457717 -2.793807 -1.165726 16 1 0 2.976988 -3.300674 -2.070320 17 8 0 2.792550 -1.493809 -0.966459 18 1 0 2.980872 -0.854376 -1.703599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091263 0.000000 3 H 1.087430 1.789441 0.000000 4 H 1.090256 1.793890 1.805751 0.000000 5 C 2.505032 3.442662 2.730553 2.688413 0.000000 6 H 2.736153 3.726809 2.510673 3.057937 1.086947 7 H 3.442005 4.254922 3.725486 3.667695 1.091385 8 H 2.682838 3.667299 3.040681 2.404747 1.090280 9 C 2.511205 2.685640 3.430920 2.762973 2.510507 10 H 3.450900 3.685995 4.243457 3.744157 2.721508 11 H 2.721644 2.437459 3.675146 3.112357 3.449937 12 H 2.728416 3.009280 3.727503 2.529521 2.727333 13 N 1.533327 2.141539 2.127182 2.139703 1.533348 14 C 2.497894 2.738745 2.640433 3.438779 2.500050 15 H 2.692711 2.474223 2.962678 3.695485 3.428689 16 H 3.428539 3.717035 3.636670 4.242477 2.684094 17 O 2.735687 3.174664 2.278711 3.688276 2.760031 18 H 3.658039 3.950369 3.137750 4.648169 3.655729 6 7 8 9 10 6 H 0.000000 7 H 1.789208 0.000000 8 H 1.805900 1.794291 0.000000 9 C 3.429101 2.678280 2.768226 0.000000 10 H 3.670519 2.430310 3.120810 1.091249 0.000000 11 H 4.241399 3.680020 3.747541 1.091168 1.795750 12 H 3.728534 2.998368 2.535138 1.090592 1.789295 13 N 2.126407 2.140926 2.139758 1.522584 2.139169 14 C 2.635834 2.747322 3.439883 2.498173 2.713253 15 H 3.639420 3.714996 4.241468 2.667375 3.012192 16 H 2.935547 2.472789 3.693018 2.683218 2.435889 17 O 2.302193 3.218848 3.701124 3.685017 3.985390 18 H 3.127903 3.956557 4.642225 4.489060 4.673971 11 12 13 14 15 11 H 0.000000 12 H 1.789737 0.000000 13 N 2.138484 2.132019 0.000000 14 C 2.711288 3.440343 1.544231 0.000000 15 H 2.416779 3.660136 2.129278 1.095580 0.000000 16 H 3.031953 3.672923 2.131329 1.095604 1.807696 17 O 3.972948 4.454009 2.326846 1.422630 2.121905 18 H 4.674928 5.342289 3.244599 2.028177 2.496352 16 17 18 16 H 0.000000 17 O 2.125390 0.000000 18 H 2.473635 0.993839 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): 4.4985255 2.7003260 2.6992892 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 283.6950690005 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. 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 ints in memory in canonical form, NReq=5831638. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -287.806211482 A.U. after 10 cycles Convg = 0.8496D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000161637 -0.000875751 0.000119828 2 1 0.000206620 -0.000371066 0.000153253 3 1 -0.000402930 -0.000096484 -0.000143424 4 1 0.000121206 0.000254212 0.000093931 5 6 0.000768895 -0.000851686 0.000019198 6 1 0.000336376 0.000690329 0.000506191 7 1 -0.000074009 -0.000447875 0.000090379 8 1 -0.000374067 0.000206455 -0.000194973 9 6 -0.000194867 0.000251151 0.000279575 10 1 0.000099710 -0.000155106 -0.000024617 11 1 0.000089223 -0.000223688 0.000019937 12 1 0.000113808 -0.000228698 -0.000025701 13 7 0.000736512 0.002472530 -0.002819784 14 6 -0.001018473 0.000950300 0.001857136 15 1 0.000028083 -0.000725450 -0.000408476 16 1 0.000459831 -0.000386356 0.000042504 17 8 -0.001657731 0.002064895 0.000564728 18 1 0.000923449 -0.002527711 -0.000129685 ------------------------------------------------------------------- Cartesian Forces: Max 0.002819784 RMS 0.000859262 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002318347 RMS 0.000534250 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= 2.76D-05 DEPred=-9.70D-05 R=-2.85D-01 Trust test=-2.85D-01 RLast= 1.05D-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 --- -0.00269 0.00000 0.00059 0.00246 0.00272 Eigenvalues --- 0.01211 0.04164 0.04856 0.05204 0.05834 Eigenvalues --- 0.05905 0.05935 0.05985 0.06032 0.06191 Eigenvalues --- 0.06869 0.07059 0.09464 0.13352 0.13914 Eigenvalues --- 0.14600 0.15511 0.15553 0.15956 0.15982 Eigenvalues --- 0.16005 0.16068 0.16417 0.16603 0.17382 Eigenvalues --- 0.18996 0.25662 0.28059 0.31197 0.32527 Eigenvalues --- 0.33980 0.34491 0.34675 0.34769 0.34799 Eigenvalues --- 0.34815 0.34823 0.34831 0.34935 0.35721 Eigenvalues --- 0.37197 0.48604 0.57241 Eigenvalue 2 is 5.77D-07 Eigenvector: A32 A31 D13 D16 D1 1 0.73406 0.65233 0.05140 0.04957 -0.04394 D7 D14 A27 D15 D17 1 -0.04353 0.04162 0.04161 0.04036 0.03979 Use linear search instead of GDIIS. RFO step: Lambda=-2.70545857D-03 EMin=-2.69392209D-03 Mixed 1 eigenvectors in step. Raw Step.Grad= 2.17D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 1.25D-01 in eigenvector direction(s). Step.Grad= 1.80D-06. Quartic linear search produced a step of -0.56171. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.01761585 RMS(Int)= 0.00020790 Iteration 2 RMS(Cart)= 0.00026563 RMS(Int)= 0.00003645 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00003645 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06219 0.00022 0.00065 0.00121 0.00186 2.06405 R2 2.05495 0.00038 0.00092 0.00201 0.00292 2.05787 R3 2.06029 -0.00009 -0.00004 0.00186 0.00182 2.06210 R4 2.89757 -0.00023 -0.00297 -0.01289 -0.01586 2.88170 R5 2.05403 0.00052 0.00241 -0.00048 0.00193 2.05596 R6 2.06242 0.00018 0.00055 0.00107 0.00163 2.06404 R7 2.06033 -0.00015 -0.00021 0.00182 0.00161 2.06195 R8 2.89761 -0.00065 -0.00345 -0.01582 -0.01928 2.87833 R9 2.06216 0.00005 0.00070 0.00057 0.00127 2.06344 R10 2.06201 0.00008 0.00078 0.00060 0.00138 2.06339 R11 2.06092 0.00006 0.00054 0.00157 0.00211 2.06303 R12 2.87727 0.00036 -0.00244 -0.01665 -0.01908 2.85818 R13 2.91817 -0.00232 -0.01035 -0.00692 -0.01727 2.90090 R14 2.07035 0.00003 0.00022 -0.01914 -0.01892 2.05143 R15 2.07039 -0.00001 0.00107 -0.01847 -0.01740 2.05299 R16 2.68838 -0.00040 -0.00228 0.00177 -0.00050 2.68788 R17 1.87808 -0.00136 -0.00031 0.00799 0.00768 1.88576 A1 1.92750 0.00037 0.00349 -0.00192 0.00149 1.92899 A2 1.93092 -0.00021 0.00040 -0.01495 -0.01460 1.91632 A3 1.88813 -0.00003 -0.00144 0.01144 0.00994 1.89807 A4 1.95537 -0.00012 -0.00146 -0.01264 -0.01413 1.94124 A5 1.87262 -0.00043 -0.00413 0.01051 0.00632 1.87895 A6 1.88665 0.00041 0.00298 0.00959 0.01253 1.89919 A7 1.92760 0.00053 0.00490 0.00463 0.00951 1.93711 A8 1.95624 -0.00013 -0.00223 -0.01286 -0.01506 1.94118 A9 1.87203 -0.00090 -0.00532 -0.00007 -0.00539 1.86664 A10 1.93138 -0.00033 -0.00078 -0.01405 -0.01493 1.91645 A11 1.88716 0.00015 -0.00046 0.01383 0.01330 1.90047 A12 1.88668 0.00068 0.00378 0.01019 0.01394 1.90063 A13 1.93273 -0.00021 0.00031 -0.00579 -0.00552 1.92722 A14 1.92312 -0.00020 0.00133 -0.00878 -0.00747 1.91564 A15 1.89766 0.00016 -0.00107 0.00815 0.00705 1.90472 A16 1.92393 -0.00026 0.00111 -0.00907 -0.00799 1.91595 A17 1.89682 0.00024 0.00005 0.00696 0.00698 1.90379 A18 1.88863 0.00029 -0.00183 0.00938 0.00753 1.89616 A19 1.91188 -0.00026 -0.00165 0.00876 0.00698 1.91886 A20 1.92895 -0.00020 -0.00222 -0.00642 -0.00859 1.92037 A21 1.89393 0.00045 0.00189 0.00805 0.00981 1.90374 A22 1.92813 0.00018 -0.00028 -0.00732 -0.00755 1.92058 A23 1.89631 -0.00008 0.00182 0.00752 0.00922 1.90553 A24 1.90398 -0.00008 0.00056 -0.01015 -0.00955 1.89444 A25 1.85504 -0.00020 -0.00292 0.00670 0.00376 1.85880 A26 1.85771 -0.00040 -0.00267 0.01523 0.01253 1.87024 A27 1.80174 0.00093 0.00409 -0.00043 0.00364 1.80537 A28 1.94035 -0.00036 -0.00705 0.01134 0.00424 1.94459 A29 1.99334 0.00019 0.00369 -0.01692 -0.01323 1.98011 A30 1.99852 -0.00011 0.00457 -0.01248 -0.00795 1.99058 A31 4.04669 0.00228 0.01450 -0.00714 0.00736 4.05405 A32 2.22909 -0.00219 -0.01828 -0.01263 -0.03092 2.19818 D1 3.08995 -0.00013 0.01256 -0.03498 -0.02245 3.06750 D2 0.96153 -0.00005 0.01543 -0.02744 -0.01202 0.94951 D3 -1.12551 -0.00011 0.01491 -0.01618 -0.00125 -1.12676 D4 -1.11356 0.00006 0.01364 -0.02530 -0.01166 -1.12523 D5 3.04120 0.00014 0.01651 -0.01776 -0.00123 3.03997 D6 0.95416 0.00008 0.01599 -0.00649 0.00954 0.96370 D7 0.99838 -0.00009 0.01121 -0.02902 -0.01784 0.98054 D8 -1.13004 -0.00001 0.01408 -0.02148 -0.00740 -1.13744 D9 3.06611 -0.00007 0.01356 -0.01021 0.00336 3.06947 D10 1.12630 0.00005 0.00730 0.01254 0.01985 1.14615 D11 -3.02797 -0.00026 0.00327 0.00554 0.00880 -3.01917 D12 -0.93995 -0.00030 0.00491 -0.00662 -0.00174 -0.94168 D13 -3.07794 0.00026 0.00994 0.02541 0.03535 -3.04259 D14 -0.94903 -0.00005 0.00590 0.01842 0.02430 -0.92473 D15 1.13900 -0.00009 0.00754 0.00626 0.01376 1.15276 D16 -0.98636 0.00034 0.01088 0.02220 0.03312 -0.95324 D17 1.14255 0.00003 0.00684 0.01520 0.02207 1.16462 D18 -3.05261 -0.00001 0.00849 0.00304 0.01154 -3.04107 D19 -3.13479 -0.00022 -0.00163 -0.00503 -0.00666 -3.14145 D20 1.02957 0.00013 0.00210 -0.00690 -0.00480 1.02477 D21 -1.05382 0.00016 -0.00031 -0.00536 -0.00567 -1.05949 D22 -1.02963 -0.00023 -0.00186 -0.00307 -0.00494 -1.03457 D23 3.13473 0.00011 0.00187 -0.00494 -0.00307 3.13166 D24 1.05134 0.00015 -0.00055 -0.00341 -0.00395 1.04739 D25 1.05963 -0.00023 -0.00156 -0.00457 -0.00614 1.05350 D26 -1.05920 0.00011 0.00216 -0.00644 -0.00427 -1.06347 D27 3.14060 0.00015 -0.00025 -0.00490 -0.00514 3.13545 D28 1.08156 0.00042 0.00454 -0.00619 -0.00169 1.07987 D29 -3.13184 -0.00030 -0.00626 0.01773 0.01144 -3.12039 D30 -1.02160 -0.00015 -0.00029 0.01021 0.00990 -1.01170 D31 -3.12408 0.00032 0.00469 0.01321 0.01792 -3.10616 D32 -1.05429 -0.00040 -0.00612 0.03713 0.03105 -1.02324 D33 1.05595 -0.00025 -0.00015 0.02961 0.02950 1.08545 D34 -1.02104 0.00044 0.00578 0.00279 0.00855 -1.01249 D35 1.04875 -0.00027 -0.00503 0.02671 0.02168 1.07043 D36 -3.12420 -0.00013 0.00094 0.01919 0.02014 -3.10407 Item Value Threshold Converged? Maximum Force 0.002318 0.000450 NO RMS Force 0.000534 0.000300 NO Maximum Displacement 0.088269 0.001800 NO RMS Displacement 0.017607 0.001200 NO Predicted change in Energy=-1.130737D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.391438 -2.894964 1.302353 2 1 0 4.482949 -2.933963 1.311516 3 1 0 3.046505 -1.862351 1.277826 4 1 0 2.995432 -3.423223 2.171191 5 6 0 1.364852 -3.635544 0.047632 6 1 0 1.010427 -2.608696 -0.012675 7 1 0 1.026033 -4.217500 -0.812326 8 1 0 1.034448 -4.113829 0.971023 9 6 0 3.454924 -4.980044 -0.054601 10 1 0 3.084988 -5.457335 -0.964347 11 1 0 4.545168 -4.922236 -0.070982 12 1 0 3.128212 -5.547517 0.818931 13 7 0 2.886996 -3.581262 0.037461 14 6 0 3.354974 -2.782779 -1.187253 15 1 0 4.440257 -2.802385 -1.171818 16 1 0 2.961604 -3.284940 -2.066654 17 8 0 2.809000 -1.488115 -0.966171 18 1 0 3.027582 -0.861572 -1.711472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092246 0.000000 3 H 1.088977 1.792445 0.000000 4 H 1.091218 1.786371 1.799175 0.000000 5 C 2.495963 3.436880 2.735973 2.685772 0.000000 6 H 2.735043 3.730643 2.523498 3.061531 1.087967 7 H 3.437457 4.255402 3.741360 3.662073 1.092245 8 H 2.674100 3.660625 3.035071 2.400583 1.091134 9 C 2.488557 2.666376 3.414994 2.754810 2.487274 10 H 3.434761 3.674405 4.237066 3.738613 2.702201 11 H 2.706838 2.422478 3.664447 3.110637 3.432791 12 H 2.709063 2.984730 3.714527 2.521678 2.712928 13 N 1.524932 2.142260 2.125701 2.142320 1.523146 14 C 2.492398 2.745729 2.649331 3.437816 2.492536 15 H 2.688887 2.487184 2.971021 3.694410 3.411646 16 H 3.418632 3.721520 3.635453 4.240235 2.672592 17 O 2.732153 3.174971 2.287353 3.690859 2.779355 18 H 3.653795 3.943521 3.152431 4.651684 3.681581 6 7 8 9 10 6 H 0.000000 7 H 1.796645 0.000000 8 H 1.798239 1.786380 0.000000 9 C 3.405968 2.656151 2.767840 0.000000 10 H 3.650237 2.408236 3.123360 1.091923 0.000000 11 H 4.224957 3.664773 3.750260 1.091898 1.793476 12 H 3.716618 2.974744 2.542132 1.091707 1.786080 13 N 2.114216 2.142457 2.141752 1.512485 2.135994 14 C 2.628087 2.760971 3.437251 2.474038 2.697374 15 H 3.625584 3.713315 4.232161 2.638419 2.988068 16 H 2.912598 2.487859 3.691676 2.676770 2.439180 17 O 2.323731 3.263768 3.714315 3.666299 3.978803 18 H 3.163427 4.009603 4.663212 4.459782 4.656450 11 12 13 14 15 11 H 0.000000 12 H 1.786249 0.000000 13 N 2.135300 2.129563 0.000000 14 C 2.690706 3.423444 1.535090 0.000000 15 H 2.390945 3.635972 2.116984 1.085569 0.000000 16 H 3.028386 3.670642 2.126187 1.086395 1.794437 17 O 3.950801 4.446035 2.322633 1.422364 2.104898 18 H 4.635005 5.326457 3.236548 2.018174 2.460413 16 17 18 16 H 0.000000 17 O 2.112565 0.000000 18 H 2.450147 0.997902 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): 4.5251341 2.7162007 2.7149155 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 284.5261841278 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. 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 ints in memory in canonical form, NReq=5831638. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -287.805808401 A.U. after 11 cycles Convg = 0.3318D-08 -V/T = 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000672211 0.003703791 0.005229013 2 1 -0.000358838 0.000090535 -0.001295594 3 1 0.000416393 -0.000774799 -0.000947488 4 1 -0.000649683 -0.000762442 -0.001310945 5 6 -0.005631357 0.001619646 0.001244506 6 1 -0.000393027 0.000173158 -0.000752472 7 1 0.001064208 0.001054913 -0.000491778 8 1 0.001378098 0.000131870 0.000108042 9 6 0.002651928 -0.007243337 0.000339459 10 1 0.000046019 0.000459081 0.000009666 11 1 -0.000267338 0.000264951 -0.000042485 12 1 -0.000096986 0.000539230 -0.000291051 13 7 0.002121163 -0.002191724 -0.002180690 14 6 -0.003257350 0.007392703 0.004227369 15 1 0.006654382 -0.002188442 -0.000321660 16 1 -0.001732991 -0.004532446 -0.003993574 17 8 -0.001846971 0.005474110 -0.002472642 18 1 -0.000769860 -0.003210797 0.002942326 ------------------------------------------------------------------- Cartesian Forces: Max 0.007392703 RMS 0.002701293 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006686640 RMS 0.001601008 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 -0.97084. Iteration 1 RMS(Cart)= 0.02637621 RMS(Int)= 0.00078726 Iteration 2 RMS(Cart)= 0.00080008 RMS(Int)= 0.00000174 Iteration 3 RMS(Cart)= 0.00000125 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 (Linear) (Quad) (Total) R1 2.06405 -0.00037 -0.00136 0.00000 -0.00136 2.06268 R2 2.05787 -0.00079 -0.00206 0.00000 -0.00206 2.05580 R3 2.06210 -0.00044 -0.00208 0.00000 -0.00208 2.06002 R4 2.88170 0.00248 0.01526 0.00000 0.01526 2.89697 R5 2.05596 0.00033 -0.00038 0.00000 -0.00038 2.05558 R6 2.06404 -0.00051 -0.00112 0.00000 -0.00112 2.06293 R7 2.06195 -0.00038 -0.00198 0.00000 -0.00198 2.05997 R8 2.87833 0.00347 0.01703 0.00000 0.01703 2.89536 R9 2.06344 -0.00022 -0.00091 0.00000 -0.00091 2.06252 R10 2.06339 -0.00025 -0.00098 0.00000 -0.00098 2.06241 R11 2.06303 -0.00049 -0.00181 0.00000 -0.00181 2.06121 R12 2.85818 0.00641 0.02065 0.00000 0.02065 2.87883 R13 2.90090 0.00089 0.00584 0.00000 0.00584 2.90674 R14 2.05143 0.00669 0.01931 0.00000 0.01931 2.07073 R15 2.05299 0.00596 0.01780 0.00000 0.01780 2.07079 R16 2.68788 0.00308 0.00483 0.00000 0.00483 2.69271 R17 1.88576 -0.00438 -0.00864 0.00000 -0.00864 1.87712 A1 1.92899 0.00056 0.00195 0.00000 0.00195 1.93094 A2 1.91632 0.00161 0.01327 0.00000 0.01327 1.92960 A3 1.89807 -0.00121 -0.00949 0.00000 -0.00949 1.88858 A4 1.94124 0.00136 0.01150 0.00000 0.01150 1.95274 A5 1.87895 -0.00061 -0.00879 0.00000 -0.00879 1.87015 A6 1.89919 -0.00185 -0.00994 0.00000 -0.00994 1.88925 A7 1.93711 -0.00018 -0.00495 0.00000 -0.00495 1.93216 A8 1.94118 0.00069 0.01180 0.00000 0.01180 1.95299 A9 1.86664 0.00086 0.00109 0.00000 0.00109 1.86773 A10 1.91645 0.00156 0.01300 0.00000 0.01300 1.92945 A11 1.90047 -0.00138 -0.01181 0.00000 -0.01181 1.88865 A12 1.90063 -0.00166 -0.01043 0.00000 -0.01043 1.89020 A13 1.92722 0.00026 0.00462 0.00000 0.00462 1.93184 A14 1.91564 0.00042 0.00711 0.00000 0.00711 1.92276 A15 1.90472 -0.00040 -0.00641 0.00000 -0.00641 1.89830 A16 1.91595 0.00037 0.00701 0.00000 0.00701 1.92296 A17 1.90379 -0.00026 -0.00603 0.00000 -0.00603 1.89777 A18 1.89616 -0.00040 -0.00681 0.00000 -0.00681 1.88934 A19 1.91886 -0.00040 -0.00935 0.00000 -0.00934 1.90952 A20 1.92037 -0.00001 0.00545 0.00000 0.00545 1.92582 A21 1.90374 -0.00008 -0.00624 0.00000 -0.00624 1.89750 A22 1.92058 0.00074 0.00652 0.00000 0.00651 1.92709 A23 1.90553 -0.00095 -0.00648 0.00000 -0.00648 1.89905 A24 1.89444 0.00070 0.00996 0.00000 0.00996 1.90440 A25 1.85880 -0.00078 -0.00356 0.00000 -0.00356 1.85524 A26 1.87024 -0.00267 -0.01317 0.00000 -0.01317 1.85707 A27 1.80537 -0.00003 0.00518 0.00000 0.00518 1.81055 A28 1.94459 0.00025 -0.01116 0.00000 -0.01115 1.93344 A29 1.98011 0.00184 0.01354 0.00000 0.01354 1.99365 A30 1.99058 0.00088 0.00749 0.00000 0.00749 1.99807 A31 4.05405 0.00074 0.05354 0.00000 0.05354 4.10759 A32 2.19818 -0.00049 0.01921 0.00000 0.01921 2.21739 D1 3.06750 0.00087 0.00773 0.00000 0.00774 3.07523 D2 0.94951 0.00021 0.00219 0.00000 0.00219 0.95170 D3 -1.12676 -0.00058 -0.00942 0.00000 -0.00942 -1.13619 D4 -1.12523 0.00051 -0.00011 0.00000 -0.00011 -1.12533 D5 3.03997 -0.00014 -0.00565 0.00000 -0.00565 3.03432 D6 0.96370 -0.00094 -0.01726 0.00000 -0.01726 0.94643 D7 0.98054 0.00073 0.00298 0.00000 0.00298 0.98352 D8 -1.13744 0.00007 -0.00257 0.00000 -0.00257 -1.14001 D9 3.06947 -0.00073 -0.01418 0.00000 -0.01418 3.05529 D10 1.14615 -0.00014 -0.01925 0.00000 -0.01925 1.12690 D11 -3.01917 0.00007 -0.01435 0.00000 -0.01435 -3.03352 D12 -0.94168 0.00079 -0.00222 0.00000 -0.00222 -0.94391 D13 -3.04259 -0.00062 -0.03092 0.00000 -0.03092 -3.07352 D14 -0.92473 -0.00041 -0.02602 0.00000 -0.02602 -0.95075 D15 1.15276 0.00030 -0.01389 0.00000 -0.01389 1.13887 D16 -0.95324 -0.00053 -0.02817 0.00000 -0.02817 -0.98140 D17 1.16462 -0.00032 -0.02326 0.00000 -0.02326 1.14136 D18 -3.04107 0.00039 -0.01114 0.00000 -0.01114 -3.05221 D19 -3.14145 -0.00003 0.00323 0.00000 0.00323 -3.13822 D20 1.02477 -0.00001 0.00709 0.00000 0.00709 1.03187 D21 -1.05949 0.00029 0.00497 0.00000 0.00497 -1.05452 D22 -1.03457 -0.00013 0.00136 0.00000 0.00136 -1.03320 D23 3.13166 -0.00010 0.00523 0.00000 0.00523 3.13689 D24 1.04739 0.00020 0.00311 0.00000 0.00311 1.05050 D25 1.05350 -0.00006 0.00235 0.00000 0.00235 1.05585 D26 -1.06347 -0.00004 0.00622 0.00000 0.00622 -1.05725 D27 3.13545 0.00026 0.00410 0.00000 0.00410 3.13955 D28 1.07987 0.00130 -0.00288 0.00000 -0.00287 1.07700 D29 -3.12039 -0.00018 -0.02419 0.00000 -0.02419 3.13861 D30 -1.01170 -0.00042 -0.01915 0.00000 -0.01915 -1.03085 D31 -3.10616 0.00019 -0.02169 0.00000 -0.02169 -3.12785 D32 -1.02324 -0.00129 -0.04300 0.00000 -0.04300 -1.06624 D33 1.08545 -0.00153 -0.03797 0.00000 -0.03797 1.04748 D34 -1.01249 0.00095 -0.01169 0.00000 -0.01169 -1.02419 D35 1.07043 -0.00054 -0.03300 0.00000 -0.03301 1.03742 D36 -3.10407 -0.00078 -0.02797 0.00000 -0.02797 -3.13203 Item Value Threshold Converged? Maximum Force 0.006687 0.000450 NO RMS Force 0.001601 0.000300 NO Maximum Displacement 0.149759 0.001800 NO RMS Displacement 0.026296 0.001200 NO Predicted change in Energy=-1.225894D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.397579 -2.896094 1.314010 2 1 0 4.488088 -2.942858 1.319694 3 1 0 3.058339 -1.863170 1.275603 4 1 0 2.987186 -3.426864 2.173202 5 6 0 1.363494 -3.618807 0.049597 6 1 0 1.021826 -2.586997 0.006438 7 1 0 1.028958 -4.173233 -0.829269 8 1 0 1.038107 -4.116950 0.962980 9 6 0 3.457687 -4.997155 -0.055823 10 1 0 3.087466 -5.461251 -0.971680 11 1 0 4.547555 -4.940564 -0.065617 12 1 0 3.117968 -5.559745 0.814700 13 7 0 2.895240 -3.584604 0.039755 14 6 0 3.365292 -2.771798 -1.178606 15 1 0 4.460701 -2.785828 -1.153571 16 1 0 2.989937 -3.296702 -2.064268 17 8 0 2.792034 -1.484375 -0.968088 18 1 0 2.948333 -0.891261 -1.749427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091525 0.000000 3 H 1.087884 1.792164 0.000000 4 H 1.090115 1.793166 1.804408 0.000000 5 C 2.501711 3.439933 2.730907 2.680096 0.000000 6 H 2.729375 3.723741 2.506410 3.043498 1.087764 7 H 3.440218 4.254110 3.726294 3.661496 1.091654 8 H 2.679706 3.661708 3.042794 2.395780 1.090088 9 C 2.508887 2.678416 3.428416 2.766900 2.509302 10 H 3.449722 3.681636 4.242325 3.746874 2.722074 11 H 2.721337 2.431760 3.672464 3.120633 3.449429 12 H 2.724432 2.996723 3.725676 2.532155 2.725950 13 N 1.533009 2.141786 2.125384 2.141246 1.532159 14 C 2.495922 2.744346 2.634951 3.436087 2.496618 15 H 2.689115 2.478396 2.952762 3.694535 3.425516 16 H 3.426284 3.717642 3.635166 4.239469 2.686539 17 O 2.750928 3.199643 2.290972 3.698520 2.762645 18 H 3.688608 3.999925 3.179232 4.670954 3.631488 6 7 8 9 10 6 H 0.000000 7 H 1.792930 0.000000 8 H 1.804437 1.793155 0.000000 9 C 3.427266 2.678767 2.768950 0.000000 10 H 3.672182 2.432433 3.122487 1.091440 0.000000 11 H 4.239721 3.681371 3.748677 1.091381 1.795530 12 H 3.726168 2.998169 2.535639 1.090747 1.789354 13 N 2.122736 2.141190 2.141187 1.523411 2.140503 14 C 2.632549 2.746728 3.436802 2.494272 2.711672 15 H 3.634696 3.715768 4.238611 2.664780 3.012764 16 H 2.943631 2.477694 3.694140 2.672860 2.426630 17 O 2.301980 3.218332 3.706174 3.689843 3.987836 18 H 3.109664 3.911781 4.627222 4.470581 4.637786 11 12 13 14 15 11 H 0.000000 12 H 1.789431 0.000000 13 N 2.140065 2.133385 0.000000 14 C 2.709251 3.436145 1.538182 0.000000 15 H 2.415383 3.656726 2.124320 1.095785 0.000000 16 H 3.020441 3.664180 2.125739 1.095816 1.803749 17 O 3.980145 4.460180 2.331814 1.424921 2.124296 18 H 4.667932 5.329003 3.233897 2.009007 2.496335 16 17 18 16 H 0.000000 17 O 2.127277 0.000000 18 H 2.426314 0.993330 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): 4.5023452 2.6986052 2.6949876 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 283.7090331688 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. 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 ints in memory in canonical form, NReq=5831638. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -287.806323702 A.U. after 12 cycles Convg = 0.3119D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000075733 0.000042293 -0.000010221 2 1 -0.000023509 0.000001094 0.000026765 3 1 0.000011070 0.000011791 -0.000003018 4 1 -0.000011991 0.000004224 -0.000023614 5 6 -0.000055433 0.000031778 -0.000131101 6 1 -0.000006623 0.000008536 0.000029151 7 1 -0.000028490 0.000023641 0.000062706 8 1 -0.000007593 0.000021053 -0.000006683 9 6 -0.000046716 -0.000046509 0.000107474 10 1 0.000054535 -0.000028478 0.000066117 11 1 -0.000040211 -0.000066903 -0.000007491 12 1 0.000057241 -0.000028932 -0.000074788 13 7 0.000310856 0.000165100 -0.000529412 14 6 -0.000356770 0.000017961 0.000800750 15 1 -0.000015182 -0.000195202 -0.000071275 16 1 0.000116568 -0.000085438 0.000028615 17 8 0.000168084 -0.000133728 -0.000595265 18 1 -0.000201570 0.000257718 0.000331289 ------------------------------------------------------------------- Cartesian Forces: Max 0.000800750 RMS 0.000189212 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000533720 RMS 0.000105604 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 --- 0.00004 0.00106 0.00246 0.00305 0.00663 Eigenvalues --- 0.02582 0.04566 0.04932 0.05510 0.05820 Eigenvalues --- 0.05870 0.05927 0.05966 0.06042 0.06246 Eigenvalues --- 0.06588 0.07809 0.09225 0.13178 0.14192 Eigenvalues --- 0.14676 0.15319 0.15768 0.15830 0.15998 Eigenvalues --- 0.16007 0.16119 0.16165 0.16691 0.17363 Eigenvalues --- 0.20795 0.29568 0.30724 0.31126 0.32885 Eigenvalues --- 0.33705 0.34694 0.34761 0.34798 0.34812 Eigenvalues --- 0.34817 0.34837 0.34972 0.35242 0.36911 Eigenvalues --- 0.37355 0.44102 0.58797 RFO step: Lambda=-1.35681166D-05 EMin= 4.21319862D-05 Quartic linear search produced a step of -0.00112. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.281 Iteration 1 RMS(Cart)= 0.01046033 RMS(Int)= 0.00026176 Iteration 2 RMS(Cart)= 0.00025588 RMS(Int)= 0.00000147 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000145 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06268 -0.00002 0.00000 -0.00103 -0.00103 2.06165 R2 2.05580 -0.00005 0.00000 -0.00155 -0.00155 2.05425 R3 2.06002 -0.00002 0.00000 0.00028 0.00028 2.06030 R4 2.89697 0.00000 0.00000 0.00240 0.00240 2.89937 R5 2.05558 0.00001 0.00000 -0.00128 -0.00128 2.05429 R6 2.06293 -0.00005 0.00000 -0.00092 -0.00092 2.06201 R7 2.05997 -0.00001 0.00000 0.00040 0.00040 2.06036 R8 2.89536 0.00010 0.00000 0.00253 0.00253 2.89789 R9 2.06252 -0.00006 0.00000 -0.00023 -0.00023 2.06229 R10 2.06241 -0.00004 0.00000 -0.00027 -0.00027 2.06214 R11 2.06121 -0.00006 0.00000 -0.00031 -0.00031 2.06090 R12 2.87883 0.00016 0.00000 0.00047 0.00047 2.87930 R13 2.90674 -0.00053 0.00000 -0.00740 -0.00740 2.89935 R14 2.07073 -0.00001 0.00000 0.00049 0.00049 2.07123 R15 2.07079 -0.00002 0.00000 0.00040 0.00040 2.07119 R16 2.69271 0.00015 0.00000 0.00145 0.00145 2.69416 R17 1.87712 -0.00014 0.00000 0.00371 0.00371 1.88084 A1 1.93094 0.00000 0.00000 -0.00263 -0.00262 1.92831 A2 1.92960 0.00000 0.00000 0.00078 0.00078 1.93038 A3 1.88858 0.00005 0.00000 -0.00114 -0.00114 1.88744 A4 1.95274 0.00001 0.00000 0.00174 0.00175 1.95449 A5 1.87015 -0.00002 0.00000 0.00435 0.00435 1.87450 A6 1.88925 -0.00003 0.00000 -0.00312 -0.00312 1.88613 A7 1.93216 -0.00001 0.00000 -0.00269 -0.00268 1.92948 A8 1.95299 -0.00002 0.00000 0.00146 0.00147 1.95446 A9 1.86773 0.00000 0.00000 0.00519 0.00520 1.87292 A10 1.92945 -0.00003 0.00000 0.00089 0.00088 1.93033 A11 1.88865 0.00007 0.00000 -0.00125 -0.00126 1.88740 A12 1.89020 0.00000 0.00000 -0.00360 -0.00360 1.88660 A13 1.93184 -0.00007 0.00000 0.00104 0.00104 1.93288 A14 1.92276 -0.00007 0.00000 0.00064 0.00064 1.92339 A15 1.89830 0.00007 0.00000 -0.00074 -0.00074 1.89756 A16 1.92296 -0.00007 0.00000 0.00079 0.00079 1.92375 A17 1.89777 0.00006 0.00000 -0.00133 -0.00133 1.89644 A18 1.88934 0.00009 0.00000 -0.00048 -0.00048 1.88887 A19 1.90952 0.00003 0.00000 0.00215 0.00214 1.91166 A20 1.92582 -0.00006 0.00000 0.00118 0.00118 1.92699 A21 1.89750 -0.00002 0.00000 -0.00117 -0.00117 1.89633 A22 1.92709 0.00002 0.00000 0.00089 0.00089 1.92798 A23 1.89905 -0.00008 0.00000 -0.00096 -0.00096 1.89809 A24 1.90440 0.00010 0.00000 -0.00216 -0.00216 1.90224 A25 1.85524 -0.00008 0.00000 0.00159 0.00159 1.85683 A26 1.85707 -0.00008 0.00000 0.00048 0.00048 1.85755 A27 1.81055 0.00011 0.00000 0.00011 0.00011 1.81066 A28 1.93344 -0.00007 0.00000 -0.00089 -0.00089 1.93255 A29 1.99365 0.00011 0.00000 0.00134 0.00134 1.99499 A30 1.99807 -0.00001 0.00000 -0.00225 -0.00225 1.99581 A31 4.10759 -0.00050 0.00000 -0.02968 -0.02967 4.07792 A32 2.21739 0.00035 0.00000 -0.03720 -0.03720 2.18019 D1 3.07523 0.00003 0.00000 0.00479 0.00479 3.08002 D2 0.95170 0.00001 0.00000 0.00152 0.00152 0.95321 D3 -1.13619 -0.00006 0.00000 0.00418 0.00418 -1.13201 D4 -1.12533 0.00003 0.00000 0.00346 0.00346 -1.12187 D5 3.03432 0.00002 0.00000 0.00019 0.00019 3.03450 D6 0.94643 -0.00006 0.00000 0.00285 0.00285 0.94928 D7 0.98352 0.00002 0.00000 0.00627 0.00627 0.98979 D8 -1.14001 0.00001 0.00000 0.00300 0.00300 -1.13702 D9 3.05529 -0.00007 0.00000 0.00566 0.00566 3.06095 D10 1.12690 -0.00002 0.00000 0.01427 0.01427 1.14117 D11 -3.03352 -0.00006 0.00000 0.01772 0.01772 -3.01580 D12 -0.94391 0.00003 0.00000 0.01501 0.01501 -0.92890 D13 -3.07352 0.00000 0.00000 0.01328 0.01328 -3.06024 D14 -0.95075 -0.00003 0.00000 0.01673 0.01673 -0.93402 D15 1.13887 0.00005 0.00000 0.01402 0.01401 1.15288 D16 -0.98140 0.00000 0.00000 0.01158 0.01158 -0.96983 D17 1.14136 -0.00003 0.00000 0.01502 0.01503 1.15639 D18 -3.05221 0.00006 0.00000 0.01231 0.01231 -3.03989 D19 -3.13822 0.00001 0.00000 0.00601 0.00601 -3.13221 D20 1.03187 -0.00001 0.00000 0.00196 0.00196 1.03383 D21 -1.05452 0.00001 0.00000 0.00395 0.00395 -1.05057 D22 -1.03320 0.00000 0.00000 0.00605 0.00605 -1.02716 D23 3.13689 -0.00002 0.00000 0.00199 0.00199 3.13888 D24 1.05050 0.00001 0.00000 0.00398 0.00398 1.05449 D25 1.05585 0.00000 0.00000 0.00595 0.00595 1.06180 D26 -1.05725 -0.00002 0.00000 0.00190 0.00190 -1.05535 D27 3.13955 0.00001 0.00000 0.00389 0.00389 -3.13974 D28 1.07700 0.00008 0.00000 0.00536 0.00536 1.08235 D29 3.13861 -0.00008 0.00000 0.00535 0.00535 -3.13923 D30 -1.03085 -0.00007 0.00000 0.00305 0.00305 -1.02780 D31 -3.12785 0.00006 0.00000 0.00671 0.00671 -3.12115 D32 -1.06624 -0.00009 0.00000 0.00670 0.00669 -1.05955 D33 1.04748 -0.00009 0.00000 0.00440 0.00440 1.05188 D34 -1.02419 0.00010 0.00000 0.00591 0.00591 -1.01827 D35 1.03742 -0.00006 0.00000 0.00590 0.00590 1.04332 D36 -3.13203 -0.00005 0.00000 0.00361 0.00361 -3.12843 Item Value Threshold Converged? Maximum Force 0.000534 0.000450 NO RMS Force 0.000106 0.000300 YES Maximum Displacement 0.056583 0.001800 NO RMS Displacement 0.010511 0.001200 NO Predicted change in Energy=-3.306417D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.397520 -2.892698 1.312624 2 1 0 4.487668 -2.935289 1.313279 3 1 0 3.057147 -1.860869 1.278282 4 1 0 2.992160 -3.427808 2.171703 5 6 0 1.360096 -3.621190 0.048928 6 1 0 1.011800 -2.593173 -0.011298 7 1 0 1.028461 -4.189594 -0.821464 8 1 0 1.038500 -4.107747 0.970116 9 6 0 3.458890 -4.996238 -0.057518 10 1 0 3.091306 -5.458581 -0.975174 11 1 0 4.548436 -4.935875 -0.064670 12 1 0 3.118302 -5.560746 0.811219 13 7 0 2.893134 -3.584849 0.039620 14 6 0 3.359932 -2.775023 -1.177038 15 1 0 4.455680 -2.791827 -1.157795 16 1 0 2.979450 -3.297893 -2.061978 17 8 0 2.789033 -1.485928 -0.965157 18 1 0 2.978275 -0.882928 -1.734047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090980 0.000000 3 H 1.087063 1.789412 0.000000 4 H 1.090264 1.793324 1.804916 0.000000 5 C 2.505739 3.442492 2.736790 2.684623 0.000000 6 H 2.744840 3.735399 2.526406 3.063321 1.087086 7 H 3.442196 4.254001 3.734630 3.659984 1.091168 8 H 2.675562 3.659122 3.036175 2.392261 1.090297 9 C 2.511162 2.680481 3.431661 2.765364 2.511379 10 H 3.451310 3.681555 4.245322 3.746559 2.724313 11 H 2.719581 2.429976 3.671938 3.114101 3.450625 12 H 2.729075 3.003373 3.729742 2.533033 2.726583 13 N 1.534280 2.141652 2.129152 2.140151 1.533497 14 C 2.492725 2.738458 2.637414 3.431538 2.493660 15 H 2.689396 2.475442 2.959231 3.692143 3.424422 16 H 3.424457 3.714642 3.637088 4.235693 2.680066 17 O 2.745459 3.190185 2.290302 3.694868 2.762169 18 H 3.673847 3.971984 3.168078 4.661705 3.646311 6 7 8 9 10 6 H 0.000000 7 H 1.790309 0.000000 8 H 1.804943 1.793477 0.000000 9 C 3.430030 2.672316 2.775561 0.000000 10 H 3.669327 2.426785 3.134154 1.091316 0.000000 11 H 4.242510 3.676941 3.751830 1.091240 1.795958 12 H 3.731001 2.985489 2.542053 1.090584 1.789515 13 N 2.127306 2.141072 2.139839 1.523659 2.140082 14 C 2.627879 2.750128 3.431541 2.489361 2.704514 15 H 3.635138 3.716544 4.235182 2.657749 3.001074 16 H 2.928065 2.477976 3.690087 2.670599 2.421204 17 O 2.300956 3.229563 3.699133 3.687112 3.984149 18 H 3.124073 3.945710 4.634079 4.467781 4.639533 11 12 13 14 15 11 H 0.000000 12 H 1.789672 0.000000 13 N 2.139199 2.133128 0.000000 14 C 2.705400 3.431006 1.534268 0.000000 15 H 2.408417 3.651370 2.122319 1.096045 0.000000 16 H 3.022241 3.659924 2.122854 1.096029 1.803581 17 O 3.975992 4.457361 2.329352 1.425687 2.126074 18 H 4.656029 5.327285 3.233191 2.008966 2.481670 16 17 18 16 H 0.000000 17 O 2.126615 0.000000 18 H 2.437129 0.995296 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): 4.4971265 2.7011302 2.7002047 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 283.7648423526 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. 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 ints in memory in canonical form, NReq=5831638. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -287.806296032 A.U. after 10 cycles Convg = 0.6918D-08 -V/T = 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000267184 -0.001262068 0.000133945 2 1 0.000379361 -0.000234247 0.000092642 3 1 -0.000589476 0.000258174 -0.000352679 4 1 0.000147622 0.000274168 0.000076988 5 6 0.000481919 -0.000998541 0.000498506 6 1 0.000475521 0.000666551 0.000388875 7 1 -0.000101621 -0.000310127 -0.000146941 8 1 -0.000332289 0.000120793 -0.000243518 9 6 -0.000371740 0.000204491 0.000598021 10 1 0.000079257 -0.000106367 0.000035984 11 1 0.000028852 -0.000197506 -0.000022845 12 1 0.000084489 -0.000172402 -0.000029156 13 7 -0.000077508 0.000920351 0.000003657 14 6 -0.000134573 0.000673418 -0.000496331 15 1 -0.000144068 -0.000032318 -0.000077175 16 1 0.000249518 -0.000050970 0.000036202 17 8 0.000713047 0.000801261 -0.002104608 18 1 -0.000621127 -0.000554660 0.001608432 ------------------------------------------------------------------- Cartesian Forces: Max 0.002104608 RMS 0.000549455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001697483 RMS 0.000367515 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= 2.77D-05 DEPred=-3.31D-06 R=-8.37D+00 Trust test=-8.37D+00 RLast= 7.04D-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 --- 0.00006 0.00221 0.00271 0.00334 0.00790 Eigenvalues --- 0.04436 0.04935 0.05179 0.05751 0.05867 Eigenvalues --- 0.05933 0.05973 0.06001 0.06040 0.06167 Eigenvalues --- 0.06686 0.07542 0.12352 0.13602 0.14552 Eigenvalues --- 0.14710 0.15327 0.15787 0.15993 0.16002 Eigenvalues --- 0.16047 0.16114 0.16196 0.17367 0.17866 Eigenvalues --- 0.21179 0.28685 0.30651 0.31195 0.32635 Eigenvalues --- 0.34407 0.34647 0.34702 0.34779 0.34810 Eigenvalues --- 0.34817 0.34838 0.34999 0.35126 0.35942 Eigenvalues --- 0.37256 0.45300 0.59512 Eigenvalue 1 is 6.05D-05 Eigenvector: A32 A31 D13 D16 D10 1 0.74329 0.61795 0.08036 0.07614 0.06994 D14 D15 D17 D18 D11 1 0.06470 0.06323 0.06049 0.05902 0.05428 En-DIIS/RFO-DIIS IScMMF= 0 using points: 55 54 RFO step: Lambda=-2.45976938D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.05278 0.94722 Iteration 1 RMS(Cart)= 0.03627179 RMS(Int)= 0.00590165 Iteration 2 RMS(Cart)= 0.00687193 RMS(Int)= 0.00013827 Iteration 3 RMS(Cart)= 0.00015138 RMS(Int)= 0.00000500 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000499 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06165 0.00039 0.00098 0.00113 0.00211 2.06376 R2 2.05425 0.00034 0.00147 0.00092 0.00239 2.05664 R3 2.06030 -0.00013 -0.00027 -0.00037 -0.00064 2.05966 R4 2.89937 -0.00063 -0.00227 -0.00359 -0.00586 2.89351 R5 2.05429 0.00046 0.00121 -0.00160 -0.00038 2.05391 R6 2.06201 0.00031 0.00087 0.00024 0.00111 2.06311 R7 2.06036 -0.00016 -0.00038 -0.00017 -0.00055 2.05981 R8 2.89789 -0.00051 -0.00240 0.00492 0.00253 2.90042 R9 2.06229 -0.00001 0.00022 -0.00118 -0.00096 2.06133 R10 2.06214 0.00002 0.00025 -0.00077 -0.00052 2.06163 R11 2.06090 0.00004 0.00029 -0.00088 -0.00059 2.06032 R12 2.87930 0.00015 -0.00044 0.00253 0.00209 2.88138 R13 2.89935 0.00130 0.00701 0.01010 0.01710 2.91645 R14 2.07123 -0.00015 -0.00047 -0.00202 -0.00249 2.06874 R15 2.07119 -0.00009 -0.00038 -0.00229 -0.00267 2.06853 R16 2.69416 0.00022 -0.00137 -0.00150 -0.00287 2.69129 R17 1.88084 -0.00170 -0.00352 0.00090 -0.00261 1.87822 A1 1.92831 0.00043 0.00249 0.00215 0.00464 1.93296 A2 1.93038 -0.00018 -0.00074 0.00001 -0.00074 1.92964 A3 1.88744 0.00006 0.00108 0.00220 0.00328 1.89072 A4 1.95449 0.00005 -0.00166 0.00132 -0.00034 1.95415 A5 1.87450 -0.00090 -0.00412 -0.00623 -0.01034 1.86416 A6 1.88613 0.00053 0.00296 0.00037 0.00332 1.88944 A7 1.92948 0.00050 0.00254 -0.00240 0.00014 1.92962 A8 1.95446 0.00001 -0.00139 0.00201 0.00062 1.95507 A9 1.87292 -0.00110 -0.00492 -0.00037 -0.00530 1.86763 A10 1.93033 -0.00025 -0.00084 0.00188 0.00104 1.93137 A11 1.88740 0.00013 0.00119 -0.00017 0.00102 1.88842 A12 1.88660 0.00070 0.00341 -0.00106 0.00235 1.88895 A13 1.93288 -0.00018 -0.00099 -0.00204 -0.00303 1.92985 A14 1.92339 -0.00016 -0.00060 -0.00281 -0.00342 1.91998 A15 1.89756 0.00012 0.00070 0.00202 0.00272 1.90028 A16 1.92375 -0.00020 -0.00074 -0.00223 -0.00298 1.92076 A17 1.89644 0.00023 0.00126 0.00324 0.00449 1.90093 A18 1.88887 0.00022 0.00045 0.00207 0.00252 1.89139 A19 1.91166 -0.00010 -0.00203 0.00087 -0.00116 1.91050 A20 1.92699 -0.00024 -0.00111 0.00369 0.00258 1.92957 A21 1.89633 0.00021 0.00111 -0.00301 -0.00192 1.89441 A22 1.92798 0.00000 -0.00084 -0.00154 -0.00236 1.92562 A23 1.89809 -0.00010 0.00091 -0.00475 -0.00384 1.89425 A24 1.90224 0.00023 0.00205 0.00459 0.00663 1.90887 A25 1.85683 -0.00001 -0.00151 0.00470 0.00319 1.86002 A26 1.85755 -0.00003 -0.00045 0.00285 0.00238 1.85994 A27 1.81066 0.00052 -0.00010 -0.01318 -0.01329 1.79737 A28 1.93255 -0.00015 0.00085 0.00159 0.00242 1.93497 A29 1.99499 -0.00009 -0.00127 0.00278 0.00151 1.99649 A30 1.99581 -0.00017 0.00213 0.00064 0.00276 1.99857 A31 4.07792 -0.00061 0.02811 -0.20883 -0.18073 3.89719 A32 2.18019 0.00057 0.03524 -0.23795 -0.20272 1.97747 D1 3.08002 -0.00004 -0.00454 -0.00938 -0.01392 3.06611 D2 0.95321 0.00018 -0.00144 -0.01043 -0.01187 0.94135 D3 -1.13201 -0.00009 -0.00396 -0.01639 -0.02034 -1.15235 D4 -1.12187 0.00000 -0.00328 -0.00907 -0.01236 -1.13423 D5 3.03450 0.00022 -0.00018 -0.01012 -0.01031 3.02420 D6 0.94928 -0.00005 -0.00270 -0.01608 -0.01878 0.93050 D7 0.98979 -0.00015 -0.00594 -0.01083 -0.01678 0.97302 D8 -1.13702 0.00007 -0.00284 -0.01188 -0.01473 -1.15174 D9 3.06095 -0.00020 -0.00536 -0.01784 -0.02320 3.03775 D10 1.14117 0.00003 -0.01352 -0.02289 -0.03640 1.10476 D11 -3.01580 -0.00034 -0.01678 -0.01870 -0.03549 -3.05129 D12 -0.92890 -0.00012 -0.01421 -0.01695 -0.03117 -0.96007 D13 -3.06024 0.00008 -0.01258 -0.02602 -0.03860 -3.09884 D14 -0.93402 -0.00029 -0.01584 -0.02184 -0.03768 -0.97170 D15 1.15288 -0.00007 -0.01327 -0.02009 -0.03336 1.11952 D16 -0.96983 0.00025 -0.01097 -0.02448 -0.03544 -1.00527 D17 1.15639 -0.00013 -0.01423 -0.02029 -0.03452 1.12186 D18 -3.03989 0.00010 -0.01166 -0.01854 -0.03020 -3.07010 D19 -3.13221 -0.00018 -0.00570 -0.00467 -0.01037 3.14060 D20 1.03383 0.00011 -0.00186 -0.00719 -0.00905 1.02478 D21 -1.05057 0.00008 -0.00374 -0.00329 -0.00702 -1.05759 D22 -1.02716 -0.00020 -0.00573 -0.00401 -0.00974 -1.03690 D23 3.13888 0.00009 -0.00189 -0.00653 -0.00842 3.13046 D24 1.05449 0.00007 -0.00377 -0.00263 -0.00640 1.04809 D25 1.06180 -0.00018 -0.00564 -0.00364 -0.00929 1.05251 D26 -1.05535 0.00011 -0.00180 -0.00617 -0.00796 -1.06331 D27 -3.13974 0.00008 -0.00368 -0.00226 -0.00594 3.13750 D28 1.08235 0.00004 -0.00508 -0.00704 -0.01212 1.07023 D29 -3.13923 -0.00015 -0.00506 -0.00150 -0.00657 3.13738 D30 -1.02780 -0.00010 -0.00289 -0.00593 -0.00882 -1.03662 D31 -3.12115 -0.00002 -0.00635 -0.01047 -0.01682 -3.13796 D32 -1.05955 -0.00021 -0.00634 -0.00493 -0.01126 -1.07081 D33 1.05188 -0.00016 -0.00417 -0.00936 -0.01352 1.03837 D34 -1.01827 0.00007 -0.00560 -0.01244 -0.01805 -1.03632 D35 1.04332 -0.00012 -0.00559 -0.00690 -0.01249 1.03083 D36 -3.12843 -0.00007 -0.00342 -0.01133 -0.01475 3.14001 Item Value Threshold Converged? Maximum Force 0.001697 0.000450 NO RMS Force 0.000368 0.000300 NO Maximum Displacement 0.227417 0.001800 NO RMS Displacement 0.037461 0.001200 NO Predicted change in Energy=-3.967903D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.393502 -2.881744 1.298641 2 1 0 4.484614 -2.927591 1.305539 3 1 0 3.051276 -1.850278 1.240190 4 1 0 2.983172 -3.398881 2.165899 5 6 0 1.355794 -3.633533 0.054087 6 1 0 1.006543 -2.604736 0.023835 7 1 0 1.020915 -4.178274 -0.830807 8 1 0 1.040347 -4.145591 0.963156 9 6 0 3.461136 -4.998467 -0.051858 10 1 0 3.084957 -5.475373 -0.957900 11 1 0 4.550211 -4.938284 -0.074178 12 1 0 3.135512 -5.556682 0.826243 13 7 0 2.889841 -3.587548 0.036630 14 6 0 3.342227 -2.773992 -1.194347 15 1 0 4.436787 -2.764851 -1.177501 16 1 0 2.970297 -3.307411 -2.074868 17 8 0 2.740037 -1.501991 -0.976090 18 1 0 3.098619 -0.873028 -1.657036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092097 0.000000 3 H 1.088328 1.794250 0.000000 4 H 1.089926 1.793506 1.805477 0.000000 5 C 2.503269 3.442964 2.731575 2.676410 0.000000 6 H 2.720190 3.720750 2.495929 3.020955 1.086883 7 H 3.441614 4.257393 3.719000 3.665809 1.091753 8 H 2.692062 3.669295 3.064155 2.403900 1.090007 9 C 2.511760 2.679284 3.427604 2.775891 2.511321 10 H 3.451679 3.684208 4.239582 3.752372 2.721488 11 H 2.729829 2.439428 3.675616 3.137406 3.452988 12 H 2.728555 2.993647 3.730400 2.544404 2.731689 13 N 1.531178 2.142190 2.119606 2.139648 1.534835 14 C 2.495843 2.752830 2.620091 3.436665 2.498663 15 H 2.689496 2.488827 2.932800 3.700448 3.429860 16 H 3.426494 3.723516 3.622072 4.241773 2.691733 17 O 2.739551 3.206512 2.264967 3.678234 2.742420 18 H 3.585795 3.862520 3.057970 4.583459 3.685888 6 7 8 9 10 6 H 0.000000 7 H 1.790710 0.000000 8 H 1.804909 1.794366 0.000000 9 C 3.429388 2.689639 2.760049 0.000000 10 H 3.677522 2.441083 3.104707 1.090807 0.000000 11 H 4.244129 3.688635 3.744805 1.090965 1.793432 12 H 3.726976 3.019494 2.529751 1.090273 1.786709 13 N 2.124357 2.143429 2.142542 1.524762 2.142672 14 C 2.639704 2.737272 3.440167 2.503540 2.723887 15 H 3.638052 3.712970 4.245546 2.684773 3.036874 16 H 2.958824 2.471068 3.695516 2.682007 2.441481 17 O 2.284929 3.184177 3.692999 3.687755 3.988367 18 H 3.193888 3.990509 4.670284 4.441538 4.655165 11 12 13 14 15 11 H 0.000000 12 H 1.787329 0.000000 13 N 2.143267 2.135727 0.000000 14 C 2.719957 3.445124 1.543318 0.000000 15 H 2.440081 3.674592 2.131663 1.094728 0.000000 16 H 3.026324 3.674638 2.131519 1.094616 1.802841 17 O 3.987265 4.454809 2.323272 1.424168 2.124698 18 H 4.597702 5.301382 3.206355 1.971570 2.366356 16 17 18 16 H 0.000000 17 O 2.126000 0.000000 18 H 2.473311 0.993913 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): 4.5029786 2.7053543 2.7018465 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 283.8202218343 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. 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 ints in memory in canonical form, NReq=5831638. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -287.805873251 A.U. after 11 cycles Convg = 0.7317D-08 -V/T = 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000044141 0.000080138 0.000312257 2 1 -0.000366369 -0.000077671 -0.000018936 3 1 0.000294542 -0.000434251 0.000626500 4 1 0.000049083 0.000060856 0.000178492 5 6 0.001105668 -0.000280922 -0.000372997 6 1 -0.000520985 0.000488148 0.000134948 7 1 0.000122792 -0.000122569 0.000266429 8 1 -0.000044427 0.000085553 0.000074608 9 6 -0.000227588 0.000337658 0.000137822 10 1 -0.000256117 0.000160087 -0.000462740 11 1 0.000282066 0.000441872 0.000052055 12 1 -0.000241628 0.000062177 0.000366236 13 7 0.001467201 -0.001749570 -0.002947802 14 6 -0.002294850 -0.005291489 0.007008688 15 1 0.000564299 -0.000453332 0.000178377 16 1 -0.000517161 -0.000428991 -0.000230771 17 8 0.003791537 0.001979758 -0.006824916 18 1 -0.003252204 0.005142547 0.001521750 ------------------------------------------------------------------- Cartesian Forces: Max 0.007008688 RMS 0.001951094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.009958691 RMS 0.001756728 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 -- 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 55 56 54 DE= 4.50D-04 DEPred=-3.97D-05 R=-1.14D+01 Trust test=-1.14D+01 RLast= 3.29D-01 DXMaxT set to 5.00D-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 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.90515. Iteration 1 RMS(Cart)= 0.03592237 RMS(Int)= 0.00503348 Iteration 2 RMS(Cart)= 0.00650150 RMS(Int)= 0.00010261 Iteration 3 RMS(Cart)= 0.00012179 RMS(Int)= 0.00000045 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06376 -0.00036 -0.00098 0.00000 -0.00098 2.06279 R2 2.05664 -0.00183 -0.00076 0.00000 -0.00076 2.05588 R3 2.05966 0.00010 0.00032 0.00000 0.00032 2.05999 R4 2.89351 0.00019 0.00313 0.00000 0.00313 2.89664 R5 2.05391 0.00062 0.00151 0.00000 0.00151 2.05542 R6 2.06311 -0.00019 -0.00017 0.00000 -0.00017 2.06294 R7 2.05981 0.00004 0.00014 0.00000 0.00014 2.05995 R8 2.90042 -0.00067 -0.00458 0.00000 -0.00458 2.89584 R9 2.06133 0.00040 0.00108 0.00000 0.00108 2.06241 R10 2.06163 0.00031 0.00071 0.00000 0.00071 2.06234 R11 2.06032 0.00033 0.00081 0.00000 0.00081 2.06113 R12 2.88138 -0.00110 -0.00231 0.00000 -0.00231 2.87907 R13 2.91645 -0.00111 -0.00879 0.00000 -0.00879 2.90766 R14 2.06874 0.00056 0.00181 0.00000 0.00181 2.07054 R15 2.06853 0.00057 0.00205 0.00000 0.00205 2.07058 R16 2.69129 0.00668 0.00129 0.00000 0.00129 2.69258 R17 1.87822 0.00104 -0.00100 0.00000 -0.00100 1.87723 A1 1.93296 -0.00022 -0.00183 0.00000 -0.00183 1.93113 A2 1.92964 -0.00008 -0.00004 0.00000 -0.00004 1.92960 A3 1.89072 -0.00026 -0.00194 0.00000 -0.00194 1.88878 A4 1.95415 -0.00023 -0.00128 0.00000 -0.00127 1.95287 A5 1.86416 0.00063 0.00543 0.00000 0.00543 1.86958 A6 1.88944 0.00020 -0.00018 0.00000 -0.00018 1.88927 A7 1.92962 -0.00003 0.00230 0.00000 0.00230 1.93192 A8 1.95507 -0.00026 -0.00189 0.00000 -0.00189 1.95319 A9 1.86763 0.00056 0.00009 0.00000 0.00009 1.86772 A10 1.93137 -0.00003 -0.00174 0.00000 -0.00174 1.92963 A11 1.88842 -0.00015 0.00021 0.00000 0.00021 1.88863 A12 1.88895 -0.00007 0.00113 0.00000 0.00113 1.89008 A13 1.92985 0.00040 0.00180 0.00000 0.00180 1.93165 A14 1.91998 0.00036 0.00252 0.00000 0.00252 1.92249 A15 1.90028 -0.00038 -0.00179 0.00000 -0.00179 1.89849 A16 1.92076 0.00036 0.00199 0.00000 0.00199 1.92275 A17 1.90093 -0.00052 -0.00286 0.00000 -0.00286 1.89807 A18 1.89139 -0.00025 -0.00185 0.00000 -0.00185 1.88954 A19 1.91050 0.00019 -0.00089 0.00000 -0.00089 1.90961 A20 1.92957 -0.00087 -0.00340 0.00000 -0.00340 1.92617 A21 1.89441 0.00100 0.00280 0.00000 0.00280 1.89721 A22 1.92562 0.00033 0.00134 0.00000 0.00134 1.92695 A23 1.89425 -0.00029 0.00435 0.00000 0.00435 1.89859 A24 1.90887 -0.00032 -0.00405 0.00000 -0.00405 1.90482 A25 1.86002 -0.00151 -0.00433 0.00000 -0.00433 1.85569 A26 1.85994 -0.00216 -0.00259 0.00000 -0.00259 1.85735 A27 1.79737 0.00996 0.01193 0.00000 0.01193 1.80930 A28 1.93497 0.00009 -0.00138 0.00000 -0.00138 1.93359 A29 1.99649 -0.00189 -0.00257 0.00000 -0.00258 1.99392 A30 1.99857 -0.00364 -0.00046 0.00000 -0.00046 1.99812 A31 3.89719 -0.00269 0.19044 0.00000 0.19044 4.08763 A32 1.97747 0.00787 0.21716 0.00000 0.21716 2.19463 D1 3.06611 -0.00021 0.00826 0.00000 0.00826 3.07437 D2 0.94135 -0.00017 0.00937 0.00000 0.00937 0.95071 D3 -1.15235 0.00012 0.01463 0.00000 0.01463 -1.13772 D4 -1.13423 -0.00027 0.00805 0.00000 0.00805 -1.12618 D5 3.02420 -0.00023 0.00916 0.00000 0.00916 3.03336 D6 0.93050 0.00006 0.01442 0.00000 0.01442 0.94492 D7 0.97302 -0.00008 0.00951 0.00000 0.00951 0.98253 D8 -1.15174 -0.00004 0.01062 0.00000 0.01062 -1.14113 D9 3.03775 0.00025 0.01588 0.00000 0.01588 3.05362 D10 1.10476 0.00060 0.02004 0.00000 0.02004 1.12480 D11 -3.05129 -0.00015 0.01608 0.00000 0.01608 -3.03521 D12 -0.96007 -0.00053 0.01463 0.00000 0.01463 -0.94544 D13 -3.09884 0.00079 0.02292 0.00000 0.02292 -3.07592 D14 -0.97170 0.00004 0.01897 0.00000 0.01897 -0.95274 D15 1.11952 -0.00034 0.01751 0.00000 0.01751 1.13703 D16 -1.00527 0.00063 0.02160 0.00000 0.02160 -0.98367 D17 1.12186 -0.00012 0.01765 0.00000 0.01765 1.13951 D18 -3.07010 -0.00050 0.01619 0.00000 0.01619 -3.05390 D19 3.14060 -0.00013 0.00394 0.00000 0.00394 -3.13864 D20 1.02478 -0.00001 0.00641 0.00000 0.00641 1.03119 D21 -1.05759 0.00035 0.00278 0.00000 0.00278 -1.05481 D22 -1.03690 -0.00019 0.00335 0.00000 0.00335 -1.03355 D23 3.13046 -0.00007 0.00582 0.00000 0.00582 3.13628 D24 1.04809 0.00030 0.00218 0.00000 0.00218 1.05027 D25 1.05251 -0.00021 0.00302 0.00000 0.00302 1.05553 D26 -1.06331 -0.00008 0.00549 0.00000 0.00549 -1.05782 D27 3.13750 0.00028 0.00185 0.00000 0.00185 3.13936 D28 1.07023 0.00035 0.00612 0.00000 0.00613 1.07636 D29 3.13738 -0.00138 0.00111 0.00000 0.00111 3.13849 D30 -1.03662 -0.00165 0.00522 0.00000 0.00522 -1.03140 D31 -3.13796 0.00097 0.00915 0.00000 0.00915 -3.12881 D32 -1.07081 -0.00076 0.00413 0.00000 0.00413 -1.06668 D33 1.03837 -0.00103 0.00825 0.00000 0.00825 1.04662 D34 -1.03632 0.00099 0.01098 0.00000 0.01098 -1.02534 D35 1.03083 -0.00074 0.00597 0.00000 0.00597 1.03680 D36 3.14001 -0.00100 0.01008 0.00000 0.01008 -3.13309 Item Value Threshold Converged? Maximum Force 0.009959 0.000450 NO RMS Force 0.001757 0.000300 NO Maximum Displacement 0.259542 0.001800 NO RMS Displacement 0.039064 0.001200 NO Predicted change in Energy=-2.974696D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.397248 -2.894841 1.312562 2 1 0 4.487809 -2.941613 1.318433 3 1 0 3.057816 -1.862012 1.272124 4 1 0 2.986762 -3.424198 2.172558 5 6 0 1.362827 -3.620284 0.049960 6 1 0 1.020519 -2.588729 0.007891 7 1 0 1.028285 -4.173861 -0.829451 8 1 0 1.038272 -4.119631 0.962972 9 6 0 3.457975 -4.997546 -0.055218 10 1 0 3.087203 -5.462925 -0.970129 11 1 0 4.547780 -4.940699 -0.066134 12 1 0 3.119487 -5.559612 0.816068 13 7 0 2.894800 -3.585089 0.039499 14 6 0 3.363333 -2.772367 -1.180117 15 1 0 4.458683 -2.784281 -1.155772 16 1 0 2.988318 -3.298147 -2.065262 17 8 0 2.787397 -1.486308 -0.969058 18 1 0 2.961275 -0.886112 -1.741293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091580 0.000000 3 H 1.087926 1.792362 0.000000 4 H 1.090097 1.793198 1.804510 0.000000 5 C 2.501859 3.440223 2.730969 2.679746 0.000000 6 H 2.728499 3.723459 2.505390 3.041365 1.087681 7 H 3.440363 4.254427 3.725622 3.661924 1.091663 8 H 2.680875 3.662428 3.044827 2.396526 1.090080 9 C 2.509159 2.678496 3.428343 2.767753 2.509494 10 H 3.449908 3.681879 4.242067 3.747397 2.722018 11 H 2.722143 2.432482 3.672770 3.122226 3.449768 12 H 2.724823 2.996430 3.726128 2.533313 2.726494 13 N 1.532836 2.141824 2.124837 2.141094 1.532413 14 C 2.495916 2.745148 2.633547 3.436149 2.496813 15 H 2.689153 2.479374 2.950879 3.695109 3.425933 16 H 3.426306 3.718196 3.633931 4.239695 2.687034 17 O 2.749849 3.200301 2.288488 3.696609 2.760733 18 H 3.681180 3.989650 3.168971 4.664843 3.638587 6 7 8 9 10 6 H 0.000000 7 H 1.792720 0.000000 8 H 1.804482 1.793270 0.000000 9 C 3.427473 2.679792 2.768105 0.000000 10 H 3.672698 2.433233 3.120807 1.091380 0.000000 11 H 4.240143 3.682057 3.748314 1.091341 1.795331 12 H 3.726253 3.000194 2.535070 1.090702 1.789103 13 N 2.122890 2.141403 2.141315 1.523539 2.140709 14 C 2.633223 2.745834 3.437129 2.495151 2.712830 15 H 3.635014 3.715515 4.239274 2.666679 3.015055 16 H 2.945075 2.477061 3.694281 2.673726 2.428036 17 O 2.300352 3.215106 3.704938 3.689657 3.987903 18 H 3.118507 3.921378 4.633209 4.471403 4.643035 11 12 13 14 15 11 H 0.000000 12 H 1.789232 0.000000 13 N 2.140369 2.133607 0.000000 14 C 2.710265 3.436996 1.538669 0.000000 15 H 2.417724 3.658423 2.125017 1.095685 0.000000 16 H 3.020995 3.665172 2.126288 1.095703 1.803664 17 O 3.980834 4.459681 2.331010 1.424849 2.124334 18 H 4.665065 5.329795 3.234210 2.008613 2.487591 16 17 18 16 H 0.000000 17 O 2.127156 0.000000 18 H 2.433845 0.993386 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): 4.5026515 2.6988774 2.6954612 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 283.7127270041 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. 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 ints in memory in canonical form, NReq=5831638. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -287.806324115 A.U. after 11 cycles Convg = 0.8253D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000069138 0.000055475 0.000036180 2 1 -0.000057517 -0.000005017 0.000019788 3 1 0.000041722 -0.000033188 0.000047339 4 1 -0.000006089 0.000005446 -0.000005970 5 6 0.000034375 0.000004179 -0.000142583 6 1 -0.000045206 0.000051582 0.000030077 7 1 -0.000011840 0.000011350 0.000081723 8 1 -0.000007181 0.000022359 0.000001146 9 6 -0.000051399 -0.000002453 0.000087327 10 1 0.000026116 -0.000009493 0.000016286 11 1 -0.000010341 -0.000018173 -0.000001721 12 1 0.000024360 -0.000012565 -0.000031620 13 7 0.000387626 0.000118388 -0.000782160 14 6 -0.000433840 -0.000130472 0.001133595 15 1 0.000053811 -0.000244121 -0.000052519 16 1 0.000057539 -0.000132963 -0.000003345 17 8 0.000185467 0.000030455 -0.000798224 18 1 -0.000256738 0.000289209 0.000364684 ------------------------------------------------------------------- Cartesian Forces: Max 0.001133595 RMS 0.000249957 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000710199 RMS 0.000139778 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 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 55 56 54 57 ITU= 0 -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 Use linear search instead of GDIIS. Eigenvalues --- 0.00138 0.00206 0.00268 0.00303 0.00846 Eigenvalues --- 0.04340 0.04878 0.04949 0.05704 0.05834 Eigenvalues --- 0.05900 0.05948 0.05975 0.06036 0.06288 Eigenvalues --- 0.06637 0.07638 0.10475 0.13904 0.14268 Eigenvalues --- 0.14662 0.15600 0.15744 0.15950 0.15995 Eigenvalues --- 0.16020 0.16138 0.16679 0.16786 0.17844 Eigenvalues --- 0.25712 0.29345 0.30475 0.31598 0.32748 Eigenvalues --- 0.34328 0.34670 0.34760 0.34804 0.34813 Eigenvalues --- 0.34818 0.34919 0.35020 0.35366 0.37084 Eigenvalues --- 0.37904 0.45796 0.64847 RFO step: Lambda=-9.15190520D-06 EMin= 1.37536616D-03 Quartic linear search produced a step of -0.35217. Iteration 1 RMS(Cart)= 0.00164188 RMS(Int)= 0.00000706 Iteration 2 RMS(Cart)= 0.00000717 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06279 -0.00006 -0.00004 -0.00005 -0.00009 2.06270 R2 2.05588 -0.00012 -0.00003 -0.00003 -0.00006 2.05582 R3 2.05999 0.00000 0.00001 -0.00009 -0.00008 2.05991 R4 2.89664 0.00007 0.00012 0.00041 0.00052 2.89716 R5 2.05542 0.00006 0.00006 -0.00003 0.00003 2.05545 R6 2.06294 -0.00007 -0.00001 -0.00015 -0.00016 2.06279 R7 2.05995 -0.00001 0.00001 -0.00006 -0.00005 2.05990 R8 2.89584 0.00003 -0.00017 0.00093 0.00077 2.89661 R9 2.06241 -0.00002 0.00004 -0.00012 -0.00008 2.06233 R10 2.06234 -0.00001 0.00003 -0.00007 -0.00004 2.06230 R11 2.06113 -0.00003 0.00003 -0.00018 -0.00015 2.06098 R12 2.87907 0.00003 -0.00009 0.00048 0.00039 2.87946 R13 2.90766 -0.00071 -0.00032 -0.00288 -0.00320 2.90446 R14 2.07054 0.00005 0.00007 0.00022 0.00028 2.07083 R15 2.07058 0.00005 0.00008 0.00024 0.00031 2.07089 R16 2.69258 0.00033 0.00005 -0.00064 -0.00059 2.69198 R17 1.87723 -0.00015 -0.00004 -0.00036 -0.00039 1.87683 A1 1.93113 -0.00002 -0.00007 0.00034 0.00027 1.93140 A2 1.92960 -0.00001 0.00000 0.00021 0.00021 1.92981 A3 1.88878 0.00002 -0.00007 -0.00004 -0.00012 1.88867 A4 1.95287 -0.00002 -0.00005 0.00020 0.00015 1.95303 A5 1.86958 0.00006 0.00020 -0.00055 -0.00035 1.86924 A6 1.88927 -0.00002 -0.00001 -0.00020 -0.00021 1.88906 A7 1.93192 -0.00001 0.00008 0.00014 0.00022 1.93214 A8 1.95319 -0.00003 -0.00007 0.00004 -0.00003 1.95316 A9 1.86772 0.00004 0.00000 -0.00006 -0.00005 1.86767 A10 1.92963 -0.00003 -0.00006 0.00021 0.00014 1.92978 A11 1.88863 0.00005 0.00001 -0.00006 -0.00005 1.88858 A12 1.89008 -0.00001 0.00004 -0.00029 -0.00025 1.88983 A13 1.93165 -0.00003 0.00007 -0.00018 -0.00011 1.93154 A14 1.92249 -0.00003 0.00009 -0.00003 0.00006 1.92256 A15 1.89849 0.00003 -0.00007 0.00009 0.00002 1.89851 A16 1.92275 -0.00003 0.00007 -0.00001 0.00006 1.92281 A17 1.89807 0.00001 -0.00011 0.00011 0.00000 1.89807 A18 1.88954 0.00005 -0.00007 0.00003 -0.00003 1.88950 A19 1.90961 0.00002 -0.00003 -0.00041 -0.00044 1.90917 A20 1.92617 -0.00009 -0.00013 -0.00009 -0.00022 1.92596 A21 1.89721 0.00006 0.00010 -0.00005 0.00005 1.89726 A22 1.92695 0.00005 0.00005 -0.00008 -0.00003 1.92693 A23 1.89859 -0.00008 0.00016 -0.00031 -0.00015 1.89845 A24 1.90482 0.00005 -0.00015 0.00094 0.00079 1.90561 A25 1.85569 -0.00017 -0.00016 0.00017 0.00001 1.85570 A26 1.85735 -0.00021 -0.00010 -0.00020 -0.00029 1.85705 A27 1.80930 0.00049 0.00044 0.00023 0.00067 1.80997 A28 1.93359 -0.00004 -0.00005 -0.00202 -0.00208 1.93151 A29 1.99392 0.00007 -0.00009 0.00140 0.00130 1.99522 A30 1.99812 -0.00014 -0.00002 0.00047 0.00046 1.99857 A31 4.08763 -0.00052 0.00703 -0.01750 -0.01047 4.07716 A32 2.19463 0.00044 0.00801 -0.00867 -0.00066 2.19398 D1 3.07437 0.00001 0.00030 -0.00144 -0.00114 3.07323 D2 0.95071 -0.00001 0.00035 -0.00102 -0.00068 0.95004 D3 -1.13772 -0.00005 0.00054 -0.00208 -0.00154 -1.13927 D4 -1.12618 0.00002 0.00030 -0.00137 -0.00107 -1.12725 D5 3.03336 0.00001 0.00034 -0.00095 -0.00061 3.03274 D6 0.94492 -0.00003 0.00053 -0.00201 -0.00148 0.94344 D7 0.98253 0.00002 0.00035 -0.00155 -0.00120 0.98132 D8 -1.14113 0.00001 0.00039 -0.00113 -0.00074 -1.14187 D9 3.05362 -0.00003 0.00059 -0.00219 -0.00161 3.05202 D10 1.12480 0.00002 0.00074 0.00021 0.00095 1.12575 D11 -3.03521 -0.00005 0.00059 -0.00022 0.00038 -3.03483 D12 -0.94544 -0.00002 0.00054 0.00069 0.00123 -0.94421 D13 -3.07592 0.00005 0.00085 0.00031 0.00116 -3.07476 D14 -0.95274 -0.00002 0.00070 -0.00012 0.00058 -0.95215 D15 1.13703 0.00002 0.00065 0.00079 0.00144 1.13847 D16 -0.98367 0.00004 0.00080 0.00036 0.00115 -0.98251 D17 1.13951 -0.00002 0.00065 -0.00007 0.00058 1.14009 D18 -3.05390 0.00001 0.00060 0.00084 0.00144 -3.05247 D19 -3.13864 -0.00001 0.00015 -0.00069 -0.00055 -3.13918 D20 1.03119 0.00000 0.00024 -0.00007 0.00017 1.03136 D21 -1.05481 0.00004 0.00010 -0.00023 -0.00012 -1.05493 D22 -1.03355 -0.00002 0.00012 -0.00079 -0.00067 -1.03422 D23 3.13628 -0.00001 0.00021 -0.00017 0.00004 3.13632 D24 1.05027 0.00003 0.00008 -0.00033 -0.00025 1.05003 D25 1.05553 -0.00002 0.00011 -0.00073 -0.00062 1.05492 D26 -1.05782 -0.00001 0.00020 -0.00011 0.00010 -1.05773 D27 3.13936 0.00003 0.00007 -0.00026 -0.00019 3.13916 D28 1.07636 0.00010 0.00023 0.00050 0.00073 1.07708 D29 3.13849 -0.00013 0.00004 -0.00184 -0.00180 3.13669 D30 -1.03140 -0.00014 0.00019 -0.00128 -0.00108 -1.03248 D31 -3.12881 0.00011 0.00034 -0.00020 0.00014 -3.12867 D32 -1.06668 -0.00012 0.00015 -0.00254 -0.00239 -1.06906 D33 1.04662 -0.00013 0.00030 -0.00198 -0.00167 1.04495 D34 -1.02534 0.00015 0.00041 0.00009 0.00049 -1.02485 D35 1.03680 -0.00008 0.00022 -0.00226 -0.00204 1.03476 D36 -3.13309 -0.00009 0.00037 -0.00169 -0.00132 -3.13441 Item Value Threshold Converged? Maximum Force 0.000710 0.000450 NO RMS Force 0.000140 0.000300 YES Maximum Displacement 0.008115 0.001800 NO RMS Displacement 0.001642 0.001200 NO Predicted change in Energy=-4.745177D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.397427 -2.894535 1.311991 2 1 0 4.487899 -2.942200 1.318414 3 1 0 3.058595 -1.861580 1.270616 4 1 0 2.985886 -3.423298 2.171796 5 6 0 1.362733 -3.620223 0.049641 6 1 0 1.020484 -2.588673 0.006627 7 1 0 1.028011 -4.174828 -0.828949 8 1 0 1.038701 -4.118477 0.963401 9 6 0 3.458260 -4.997798 -0.055309 10 1 0 3.087350 -5.463679 -0.969858 11 1 0 4.548044 -4.941019 -0.066547 12 1 0 3.119933 -5.559252 0.816333 13 7 0 2.895109 -3.585062 0.038695 14 6 0 3.362542 -2.772943 -1.179608 15 1 0 4.458053 -2.784924 -1.155843 16 1 0 2.989081 -3.300201 -2.064738 17 8 0 2.785260 -1.487593 -0.970032 18 1 0 2.962422 -0.881972 -1.736998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091533 0.000000 3 H 1.087894 1.792466 0.000000 4 H 1.090055 1.793254 1.804542 0.000000 5 C 2.502025 3.440372 2.731218 2.678983 0.000000 6 H 2.728990 3.724075 2.506038 3.040948 1.087696 7 H 3.440481 4.254571 3.725931 3.660949 1.091580 8 H 2.680137 3.661506 3.044328 2.394790 1.090051 9 C 2.509368 2.678200 3.428363 2.768066 2.509972 10 H 3.450142 3.681790 4.242130 3.747458 2.722501 11 H 2.722569 2.432490 3.672792 3.123138 3.450247 12 H 2.724591 2.995392 3.725977 2.533288 2.726793 13 N 1.533112 2.141946 2.124793 2.141151 1.532818 14 C 2.494808 2.745031 2.631837 3.434639 2.495630 15 H 2.688335 2.479430 2.949364 3.694317 3.425188 16 H 3.425436 3.717572 3.633049 4.238323 2.686637 17 O 2.749884 3.201850 2.288030 3.695712 2.758881 18 H 3.679127 3.988379 3.164589 4.662356 3.639931 6 7 8 9 10 6 H 0.000000 7 H 1.792801 0.000000 8 H 1.804452 1.793268 0.000000 9 C 3.427897 2.679909 2.768617 0.000000 10 H 3.673026 2.433490 3.121542 1.091337 0.000000 11 H 4.240586 3.682246 3.748713 1.091320 1.795207 12 H 3.726614 2.999953 2.535544 1.090622 1.789042 13 N 2.123215 2.141656 2.141463 1.523745 2.140873 14 C 2.631795 2.745593 3.435576 2.494633 2.712893 15 H 3.634107 3.715358 4.238104 2.666003 3.014820 16 H 2.944860 2.477487 3.693668 2.672035 2.426738 17 O 2.297972 3.213886 3.702726 3.689334 3.987545 18 H 3.118362 3.925481 4.633338 4.473696 4.647166 11 12 13 14 15 11 H 0.000000 12 H 1.789187 0.000000 13 N 2.140534 2.133704 0.000000 14 C 2.710143 3.436009 1.536975 0.000000 15 H 2.417314 3.657449 2.123660 1.095834 0.000000 16 H 3.019175 3.663468 2.124713 1.095869 1.802631 17 O 3.981186 4.458868 2.330015 1.424535 2.125048 18 H 4.666954 5.331159 3.234859 2.011604 2.489153 16 17 18 16 H 0.000000 17 O 2.127316 0.000000 18 H 2.440482 0.993177 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): 4.5036218 2.6995602 2.6965102 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 283.7485269559 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=5831638. SCF Done: E(RB3LYP) = -287.806329396 A.U. after 8 cycles Convg = 0.4240D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003251 -0.000025134 -0.000016845 2 1 -0.000028359 0.000000724 0.000023857 3 1 0.000040582 -0.000021008 0.000058494 4 1 0.000010647 0.000010727 0.000023453 5 6 0.000127166 -0.000024507 -0.000040121 6 1 -0.000023761 0.000026623 0.000019283 7 1 -0.000019139 -0.000001847 0.000031526 8 1 -0.000021548 -0.000001060 -0.000000554 9 6 -0.000067836 0.000114609 0.000025690 10 1 0.000004837 -0.000011799 -0.000009802 11 1 0.000008020 -0.000002191 0.000006397 12 1 0.000002201 -0.000020850 0.000005885 13 7 0.000025982 -0.000054066 -0.000114796 14 6 0.000002876 0.000002400 0.000124103 15 1 0.000012083 -0.000054289 -0.000001716 16 1 -0.000020582 0.000003774 0.000005492 17 8 -0.000043246 0.000106741 -0.000268565 18 1 -0.000013174 -0.000048846 0.000128220 ------------------------------------------------------------------- Cartesian Forces: Max 0.000268565 RMS 0.000059291 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000204820 RMS 0.000042056 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 55 56 54 57 58 DE= -5.28D-06 DEPred=-4.75D-06 R= 1.11D+00 SS= 1.41D+00 RLast= 1.32D-02 DXNew= 8.4090D-02 3.9520D-02 Trust test= 1.11D+00 RLast= 1.32D-02 DXMaxT set to 5.00D-02 ITU= 1 0 -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 --- -0.02885 0.00193 0.00224 0.00334 0.00378 Eigenvalues --- 0.00961 0.04407 0.04864 0.05009 0.05681 Eigenvalues --- 0.05798 0.05897 0.05937 0.05969 0.06063 Eigenvalues --- 0.06347 0.07258 0.09600 0.11105 0.14071 Eigenvalues --- 0.14302 0.15155 0.15722 0.15948 0.15987 Eigenvalues --- 0.15996 0.16091 0.16119 0.16640 0.17725 Eigenvalues --- 0.22432 0.26436 0.28177 0.30932 0.31909 Eigenvalues --- 0.34254 0.34448 0.34710 0.34717 0.34800 Eigenvalues --- 0.34814 0.34825 0.34914 0.34963 0.35861 Eigenvalues --- 0.37229 0.46337 0.60466 Use linear search instead of GDIIS. RFO step: Lambda=-2.88536070D-02 EMin=-2.88536040D-02 Mixed 1 eigenvectors in step. Raw Step.Grad= 1.43D-06. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 1.25D-01 in eigenvector direction(s). Step.Grad= -1.64D-06. Quartic linear search produced a step of 0.13069. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.01289957 RMS(Int)= 0.00021641 Iteration 2 RMS(Cart)= 0.00021941 RMS(Int)= 0.00012162 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00012162 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06270 -0.00003 -0.00001 -0.00082 -0.00083 2.06187 R2 2.05582 -0.00003 -0.00001 0.00413 0.00412 2.05994 R3 2.05991 0.00001 -0.00001 -0.00301 -0.00302 2.05689 R4 2.89716 0.00006 0.00007 0.02656 0.02663 2.92379 R5 2.05545 0.00003 0.00000 0.00555 0.00555 2.06100 R6 2.06279 -0.00002 -0.00002 0.00216 0.00214 2.06493 R7 2.05990 0.00001 -0.00001 -0.00239 -0.00240 2.05750 R8 2.89661 -0.00006 0.00010 0.00890 0.00900 2.90560 R9 2.06233 0.00001 -0.00001 0.00185 0.00184 2.06417 R10 2.06230 0.00001 -0.00001 0.00047 0.00046 2.06276 R11 2.06098 0.00001 -0.00002 0.00216 0.00214 2.06312 R12 2.87946 -0.00009 0.00005 0.01626 0.01631 2.89577 R13 2.90446 0.00000 -0.00042 -0.03459 -0.03501 2.86945 R14 2.07083 0.00001 0.00004 0.01499 0.01502 2.08585 R15 2.07089 0.00000 0.00004 0.01312 0.01316 2.08405 R16 2.69198 0.00005 -0.00008 0.04151 0.04143 2.73342 R17 1.87683 -0.00013 -0.00005 -0.00512 -0.00517 1.87166 A1 1.93140 -0.00004 0.00004 -0.00065 -0.00063 1.93078 A2 1.92981 -0.00003 0.00003 -0.00435 -0.00433 1.92548 A3 1.88867 0.00002 -0.00002 0.00465 0.00462 1.89329 A4 1.95303 -0.00005 0.00002 -0.00532 -0.00530 1.94773 A5 1.86924 0.00009 -0.00005 0.00284 0.00279 1.87202 A6 1.88906 0.00002 -0.00003 0.00355 0.00351 1.89257 A7 1.93214 -0.00001 0.00003 0.00276 0.00279 1.93493 A8 1.95316 -0.00002 0.00000 0.00272 0.00272 1.95588 A9 1.86767 0.00002 -0.00001 -0.01284 -0.01284 1.85483 A10 1.92978 -0.00003 0.00002 -0.00133 -0.00133 1.92845 A11 1.88858 0.00003 -0.00001 0.00404 0.00403 1.89261 A12 1.88983 0.00002 -0.00003 0.00442 0.00438 1.89421 A13 1.93154 -0.00001 -0.00001 0.00812 0.00804 1.93958 A14 1.92256 -0.00001 0.00001 0.00831 0.00831 1.93087 A15 1.89851 0.00001 0.00000 -0.00650 -0.00653 1.89198 A16 1.92281 -0.00001 0.00001 0.00839 0.00834 1.93116 A17 1.89807 -0.00001 0.00000 -0.01360 -0.01366 1.88441 A18 1.88950 0.00003 0.00000 -0.00554 -0.00558 1.88393 A19 1.90917 -0.00001 -0.00006 -0.01031 -0.01071 1.89845 A20 1.92596 -0.00004 -0.00003 -0.01328 -0.01341 1.91255 A21 1.89726 0.00007 0.00001 0.02044 0.02047 1.91773 A22 1.92693 0.00002 0.00000 -0.00779 -0.00793 1.91899 A23 1.89845 -0.00001 -0.00002 0.01609 0.01609 1.91454 A24 1.90561 -0.00002 0.00010 -0.00425 -0.00402 1.90159 A25 1.85570 -0.00005 0.00000 0.02281 0.02253 1.87823 A26 1.85705 -0.00005 -0.00004 0.02488 0.02456 1.88161 A27 1.80997 0.00020 0.00009 -0.01516 -0.01499 1.79498 A28 1.93151 0.00001 -0.00027 0.00623 0.00527 1.93679 A29 1.99522 0.00000 0.00017 -0.01961 -0.01934 1.97588 A30 1.99857 -0.00009 0.00006 -0.01342 -0.01326 1.98531 A31 4.07716 -0.00008 -0.00137 0.00097 -0.00040 4.07676 A32 2.19398 0.00002 -0.00009 -0.00396 -0.00405 2.18993 D1 3.07323 -0.00002 -0.00015 -0.00978 -0.00985 3.06338 D2 0.95004 -0.00001 -0.00009 0.01517 0.01501 0.96504 D3 -1.13927 0.00000 -0.00020 0.01567 0.01547 -1.12380 D4 -1.12725 0.00000 -0.00014 -0.00648 -0.00654 -1.13379 D5 3.03274 0.00000 -0.00008 0.01847 0.01832 3.05106 D6 0.94344 0.00001 -0.00019 0.01897 0.01878 0.96222 D7 0.98132 0.00000 -0.00016 -0.00923 -0.00932 0.97201 D8 -1.14187 0.00001 -0.00010 0.01571 0.01554 -1.12633 D9 3.05202 0.00002 -0.00021 0.01622 0.01600 3.06802 D10 1.12575 0.00003 0.00012 0.01159 0.01165 1.13740 D11 -3.03483 -0.00002 0.00005 -0.01669 -0.01661 -3.05144 D12 -0.94421 -0.00004 0.00016 -0.01657 -0.01638 -0.96059 D13 -3.07476 0.00004 0.00015 0.00996 0.01005 -3.06472 D14 -0.95215 0.00000 0.00008 -0.01831 -0.01822 -0.97037 D15 1.13847 -0.00002 0.00019 -0.01820 -0.01799 1.12048 D16 -0.98251 0.00004 0.00015 0.01318 0.01328 -0.96923 D17 1.14009 -0.00001 0.00008 -0.01509 -0.01498 1.12511 D18 -3.05247 -0.00003 0.00019 -0.01498 -0.01475 -3.06722 D19 -3.13918 -0.00002 -0.00007 -0.01296 -0.01306 3.13094 D20 1.03136 0.00001 0.00002 0.01380 0.01381 1.04517 D21 -1.05493 0.00003 -0.00002 0.00142 0.00140 -1.05354 D22 -1.03422 -0.00002 -0.00009 -0.01509 -0.01519 -1.04941 D23 3.13632 0.00001 0.00001 0.01167 0.01169 -3.13518 D24 1.05003 0.00002 -0.00003 -0.00071 -0.00073 1.04930 D25 1.05492 -0.00003 -0.00008 -0.01602 -0.01610 1.03881 D26 -1.05773 0.00000 0.00001 0.01074 0.01077 -1.04695 D27 3.13916 0.00002 -0.00003 -0.00163 -0.00164 3.13752 D28 1.07708 0.00002 0.00010 -0.01260 -0.01283 1.06425 D29 3.13669 -0.00003 -0.00024 0.01788 0.01777 -3.12873 D30 -1.03248 -0.00006 -0.00014 0.00664 0.00639 -1.02609 D31 -3.12867 0.00003 0.00002 -0.00395 -0.00405 -3.13272 D32 -1.06906 -0.00001 -0.00031 0.02653 0.02655 -1.04251 D33 1.04495 -0.00004 -0.00022 0.01529 0.01518 1.06012 D34 -1.02485 0.00004 0.00006 -0.00625 -0.00641 -1.03126 D35 1.03476 -0.00001 -0.00027 0.02424 0.02418 1.05895 D36 -3.13441 -0.00004 -0.00017 0.01299 0.01281 -3.12160 Item Value Threshold Converged? Maximum Force 0.000205 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.045327 0.001800 NO RMS Displacement 0.012885 0.001200 NO Predicted change in Energy=-2.266395D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.395443 -2.892947 1.318304 2 1 0 4.485664 -2.934107 1.332746 3 1 0 3.050536 -1.859232 1.291199 4 1 0 2.985550 -3.429798 2.171839 5 6 0 1.359331 -3.623988 0.049826 6 1 0 1.021601 -2.587654 0.011993 7 1 0 1.015400 -4.177643 -0.827214 8 1 0 1.043653 -4.123905 0.964088 9 6 0 3.460747 -4.999890 -0.055632 10 1 0 3.088039 -5.468350 -0.969293 11 1 0 4.550002 -4.929626 -0.065565 12 1 0 3.118309 -5.547387 0.824659 13 7 0 2.895991 -3.577601 0.023841 14 6 0 3.363830 -2.792716 -1.188910 15 1 0 4.467562 -2.788860 -1.178852 16 1 0 2.979113 -3.301215 -2.088724 17 8 0 2.787176 -1.484780 -0.967497 18 1 0 2.977841 -0.878557 -1.727176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091093 0.000000 3 H 1.090074 1.793508 0.000000 4 H 1.088459 1.788890 1.801785 0.000000 5 C 2.507830 3.449025 2.741450 2.680529 0.000000 6 H 2.726678 3.723458 2.506700 3.038295 1.090633 7 H 3.452288 4.272533 3.742257 3.665389 1.092712 8 H 2.677993 3.660460 3.043572 2.389856 1.088782 9 C 2.516183 2.691748 3.441796 2.766338 2.513996 10 H 3.458367 3.697989 4.258752 3.746052 2.725565 11 H 2.719588 2.437521 3.676483 3.114958 3.449403 12 H 2.714137 2.992832 3.718164 2.513304 2.719161 13 N 1.547203 2.157400 2.140765 2.154939 1.537580 14 C 2.509416 2.763557 2.668424 3.441454 2.498699 15 H 2.719570 2.515859 2.995550 3.719447 3.445023 16 H 3.456567 3.756450 3.675364 4.262507 2.702086 17 O 2.752782 3.205702 2.304622 3.698361 2.765844 18 H 3.675201 3.982704 3.174523 4.659528 3.648931 6 7 8 9 10 6 H 0.000000 7 H 1.797879 0.000000 8 H 1.807495 1.792330 0.000000 9 C 3.431164 2.692797 2.765777 0.000000 10 H 3.678518 2.445802 3.118495 1.092311 0.000000 11 H 4.235618 3.693102 3.742173 1.091564 1.801190 12 H 3.717073 3.004515 2.519909 1.091755 1.795948 13 N 2.119781 2.149644 2.147946 1.532374 2.144325 14 C 2.640125 2.750268 3.433758 2.483008 2.698761 15 H 3.651471 3.737619 4.254138 2.676556 3.021037 16 H 2.958722 2.493131 3.707086 2.692756 2.441611 17 O 2.300649 3.226512 3.706194 3.693398 3.994915 18 H 3.126115 3.942724 4.638563 4.473549 4.653249 11 12 13 14 15 11 H 0.000000 12 H 1.795515 0.000000 13 N 2.138157 2.137941 0.000000 14 C 2.689849 3.420959 1.518448 0.000000 15 H 2.414349 3.666608 2.130356 1.103784 0.000000 16 H 3.035224 3.681368 2.132188 1.102834 1.818201 17 O 3.973411 4.452667 2.318294 1.446461 2.137520 18 H 4.652290 5.322553 3.218322 2.025518 2.483785 16 17 18 16 H 0.000000 17 O 2.143227 0.000000 18 H 2.449488 0.990440 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): 4.4653464 2.7001590 2.6890694 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 283.0902660265 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. 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 ints in memory in canonical form, NReq=5831638. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -287.805546708 A.U. after 11 cycles Convg = 0.6118D-08 -V/T = 2.0098 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000888303 0.002176522 -0.004802318 2 1 0.000249866 -0.000233533 -0.001176308 3 1 0.000465881 -0.001610275 -0.001090003 4 1 -0.001058735 -0.001495950 -0.000212323 5 6 0.001235058 0.004159647 -0.002669068 6 1 -0.000460840 -0.002126334 -0.000140380 7 1 0.000695748 0.000613422 0.000332794 8 1 0.000488181 -0.000154018 0.000802668 9 6 -0.001241681 0.003485025 0.000433410 10 1 0.000691470 -0.000323220 0.000872081 11 1 -0.000252751 -0.001509523 -0.000068590 12 1 0.000697745 -0.000122133 -0.001178875 13 7 0.000032439 -0.008796239 0.009894922 14 6 -0.000334581 0.015367723 -0.004119864 15 1 -0.005432071 -0.001772809 0.000479545 16 1 0.001616199 0.000818416 0.004873668 17 8 0.002697780 -0.009618411 -0.000008138 18 1 0.000798595 0.001141690 -0.002223223 ------------------------------------------------------------------- Cartesian Forces: Max 0.015367723 RMS 0.003560738 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.009491702 RMS 0.001866756 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 -- 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 55 56 54 57 59 58 ITU= 0 1 0 -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 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.99838. Iteration 1 RMS(Cart)= 0.01284787 RMS(Int)= 0.00018072 Iteration 2 RMS(Cart)= 0.00022034 RMS(Int)= 0.00000020 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06187 0.00024 0.00083 0.00000 0.00083 2.06270 R2 2.05994 -0.00155 -0.00411 0.00000 -0.00411 2.05583 R3 2.05689 0.00097 0.00301 0.00000 0.00301 2.05990 R4 2.92379 -0.00696 -0.02659 0.00000 -0.02659 2.89720 R5 2.06100 -0.00188 -0.00554 0.00000 -0.00554 2.05546 R6 2.06493 -0.00080 -0.00214 0.00000 -0.00214 2.06279 R7 2.05750 0.00060 0.00240 0.00000 0.00240 2.05989 R8 2.90560 -0.00206 -0.00898 0.00000 -0.00898 2.89662 R9 2.06417 -0.00083 -0.00184 0.00000 -0.00184 2.06233 R10 2.06276 -0.00035 -0.00046 0.00000 -0.00046 2.06230 R11 2.06312 -0.00111 -0.00214 0.00000 -0.00214 2.06098 R12 2.89577 -0.00146 -0.01628 0.00000 -0.01628 2.87949 R13 2.86945 0.00365 0.03496 0.00000 0.03496 2.90441 R14 2.08585 -0.00544 -0.01500 0.00000 -0.01500 2.07085 R15 2.08405 -0.00492 -0.01314 0.00000 -0.01314 2.07091 R16 2.73342 -0.00949 -0.04137 0.00000 -0.04137 2.69205 R17 1.87166 0.00256 0.00516 0.00000 0.00516 1.87682 A1 1.93078 0.00087 0.00062 0.00000 0.00062 1.93140 A2 1.92548 0.00150 0.00432 0.00000 0.00432 1.92980 A3 1.89329 -0.00124 -0.00461 0.00000 -0.00461 1.88868 A4 1.94773 0.00146 0.00529 0.00000 0.00529 1.95302 A5 1.87202 -0.00098 -0.00278 0.00000 -0.00278 1.86924 A6 1.89257 -0.00183 -0.00351 0.00000 -0.00351 1.88906 A7 1.93493 -0.00048 -0.00279 0.00000 -0.00279 1.93215 A8 1.95588 -0.00022 -0.00272 0.00000 -0.00272 1.95316 A9 1.85483 0.00193 0.01282 0.00000 0.01282 1.86764 A10 1.92845 0.00076 0.00133 0.00000 0.00133 1.92977 A11 1.89261 -0.00084 -0.00402 0.00000 -0.00402 1.88858 A12 1.89421 -0.00117 -0.00438 0.00000 -0.00438 1.88984 A13 1.93958 -0.00119 -0.00803 0.00000 -0.00803 1.93155 A14 1.93087 -0.00086 -0.00829 0.00000 -0.00829 1.92257 A15 1.89198 0.00070 0.00652 0.00000 0.00652 1.89850 A16 1.93116 -0.00116 -0.00833 0.00000 -0.00833 1.92283 A17 1.88441 0.00196 0.01364 0.00000 0.01364 1.89805 A18 1.88393 0.00073 0.00557 0.00000 0.00557 1.88950 A19 1.89845 0.00110 0.01070 0.00000 0.01070 1.90915 A20 1.91255 0.00015 0.01338 0.00000 0.01338 1.92594 A21 1.91773 -0.00147 -0.02044 0.00000 -0.02044 1.89729 A22 1.91899 -0.00007 0.00792 0.00000 0.00792 1.92691 A23 1.91454 -0.00098 -0.01607 0.00000 -0.01607 1.89847 A24 1.90159 0.00125 0.00401 0.00000 0.00401 1.90560 A25 1.87823 -0.00218 -0.02249 0.00000 -0.02249 1.85574 A26 1.88161 -0.00269 -0.02452 0.00000 -0.02452 1.85709 A27 1.79498 0.00269 0.01497 0.00000 0.01497 1.80995 A28 1.93679 0.00097 -0.00526 0.00000 -0.00526 1.93152 A29 1.97588 0.00070 0.01931 0.00000 0.01931 1.99519 A30 1.98531 0.00018 0.01324 0.00000 0.01324 1.99855 A31 4.07676 0.00051 0.00040 0.00000 0.00040 4.07716 A32 2.18993 -0.00053 0.00404 0.00000 0.00404 2.19397 D1 3.06338 0.00077 0.00983 0.00000 0.00983 3.07321 D2 0.96504 0.00008 -0.01498 0.00000 -0.01498 0.95006 D3 -1.12380 -0.00064 -0.01544 0.00000 -0.01544 -1.13924 D4 -1.13379 0.00057 0.00653 0.00000 0.00653 -1.12726 D5 3.05106 -0.00011 -0.01829 0.00000 -0.01829 3.03277 D6 0.96222 -0.00084 -0.01875 0.00000 -0.01875 0.94347 D7 0.97201 0.00073 0.00930 0.00000 0.00930 0.98131 D8 -1.12633 0.00005 -0.01552 0.00000 -0.01552 -1.14184 D9 3.06802 -0.00067 -0.01597 0.00000 -0.01597 3.05204 D10 1.13740 -0.00077 -0.01163 0.00000 -0.01163 1.12577 D11 -3.05144 0.00006 0.01658 0.00000 0.01658 -3.03486 D12 -0.96059 0.00095 0.01635 0.00000 0.01635 -0.94423 D13 -3.06472 -0.00071 -0.01003 0.00000 -0.01003 -3.07475 D14 -0.97037 0.00011 0.01819 0.00000 0.01819 -0.95218 D15 1.12048 0.00100 0.01796 0.00000 0.01796 1.13844 D16 -0.96923 -0.00096 -0.01326 0.00000 -0.01326 -0.98249 D17 1.12511 -0.00014 0.01496 0.00000 0.01496 1.14007 D18 -3.06722 0.00075 0.01473 0.00000 0.01473 -3.05249 D19 3.13094 0.00069 0.01304 0.00000 0.01304 -3.13920 D20 1.04517 -0.00071 -0.01379 0.00000 -0.01379 1.03138 D21 -1.05354 -0.00025 -0.00140 0.00000 -0.00140 -1.05493 D22 -1.04941 0.00079 0.01517 0.00000 0.01517 -1.03425 D23 -3.13518 -0.00062 -0.01167 0.00000 -0.01167 3.13634 D24 1.04930 -0.00015 0.00073 0.00000 0.00073 1.05002 D25 1.03881 0.00091 0.01608 0.00000 0.01608 1.05489 D26 -1.04695 -0.00050 -0.01076 0.00000 -0.01076 -1.05771 D27 3.13752 -0.00003 0.00164 0.00000 0.00164 3.13916 D28 1.06425 0.00093 0.01281 0.00000 0.01281 1.07706 D29 -3.12873 -0.00060 -0.01774 0.00000 -0.01774 3.13672 D30 -1.02609 -0.00024 -0.00638 0.00000 -0.00638 -1.03247 D31 -3.13272 0.00077 0.00404 0.00000 0.00404 -3.12868 D32 -1.04251 -0.00076 -0.02651 0.00000 -0.02651 -1.06902 D33 1.06012 -0.00040 -0.01515 0.00000 -0.01515 1.04497 D34 -1.03126 0.00086 0.00640 0.00000 0.00640 -1.02486 D35 1.05895 -0.00066 -0.02415 0.00000 -0.02415 1.03480 D36 -3.12160 -0.00031 -0.01279 0.00000 -0.01279 -3.13439 Item Value Threshold Converged? Maximum Force 0.009492 0.000450 NO RMS Force 0.001867 0.000300 NO Maximum Displacement 0.045253 0.001800 NO RMS Displacement 0.012864 0.001200 NO Predicted change in Energy=-5.138349D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.397424 -2.894532 1.312001 2 1 0 4.487896 -2.942187 1.318437 3 1 0 3.058582 -1.861576 1.270650 4 1 0 2.985886 -3.423308 2.171797 5 6 0 1.362728 -3.620229 0.049641 6 1 0 1.020485 -2.588671 0.006636 7 1 0 1.027990 -4.174833 -0.828947 8 1 0 1.038709 -4.118485 0.963402 9 6 0 3.458264 -4.997802 -0.055310 10 1 0 3.087351 -5.463686 -0.969857 11 1 0 4.548047 -4.941000 -0.066545 12 1 0 3.119930 -5.559233 0.816346 13 7 0 2.895111 -3.585050 0.038671 14 6 0 3.362544 -2.772975 -1.179623 15 1 0 4.458069 -2.784931 -1.155880 16 1 0 2.989065 -3.300203 -2.064777 17 8 0 2.785263 -1.487589 -0.970027 18 1 0 2.962446 -0.881967 -1.736983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091532 0.000000 3 H 1.087898 1.792468 0.000000 4 H 1.090053 1.793247 1.804538 0.000000 5 C 2.502035 3.440387 2.731235 2.678986 0.000000 6 H 2.728986 3.724075 2.506040 3.040944 1.087700 7 H 3.440501 4.254600 3.725958 3.660957 1.091582 8 H 2.680134 3.661505 3.044327 2.394783 1.090049 9 C 2.509379 2.678223 3.428385 2.768063 2.509979 10 H 3.450156 3.681817 4.242157 3.747456 2.722506 11 H 2.722564 2.432498 3.672798 3.123125 3.450246 12 H 2.724574 2.995389 3.725966 2.533256 2.726781 13 N 1.533135 2.141971 2.124819 2.141174 1.532826 14 C 2.494832 2.745060 2.631897 3.434650 2.495635 15 H 2.688386 2.479489 2.949440 3.694358 3.425221 16 H 3.425487 3.717635 3.633119 4.238363 2.686662 17 O 2.749888 3.201857 2.288057 3.695716 2.758892 18 H 3.679121 3.988370 3.164606 4.662351 3.639946 6 7 8 9 10 6 H 0.000000 7 H 1.792809 0.000000 8 H 1.804457 1.793267 0.000000 9 C 3.427902 2.679930 2.768613 0.000000 10 H 3.673036 2.433510 3.121537 1.091339 0.000000 11 H 4.240578 3.682264 3.748703 1.091320 1.795217 12 H 3.726599 2.999961 2.535520 1.090623 1.789054 13 N 2.123209 2.141669 2.141474 1.523759 2.140879 14 C 2.631809 2.745600 3.435574 2.494613 2.712869 15 H 3.634136 3.715394 4.238130 2.666020 3.014830 16 H 2.944883 2.477512 3.693690 2.672068 2.426762 17 O 2.297977 3.213906 3.702732 3.689341 3.987557 18 H 3.118374 3.925508 4.633346 4.473696 4.647175 11 12 13 14 15 11 H 0.000000 12 H 1.789197 0.000000 13 N 2.140531 2.133711 0.000000 14 C 2.710109 3.435984 1.536945 0.000000 15 H 2.417309 3.657464 2.123672 1.095847 0.000000 16 H 3.019201 3.663498 2.124726 1.095880 1.802657 17 O 3.981173 4.458858 2.329996 1.424571 2.125068 18 H 4.666931 5.331145 3.234832 2.011626 2.489144 16 17 18 16 H 0.000000 17 O 2.127342 0.000000 18 H 2.440497 0.993173 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): 4.5035579 2.6995598 2.6964997 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 283.7474308812 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. 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 ints in memory in canonical form, NReq=5831638. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -287.806329398 A.U. after 11 cycles Convg = 0.5799D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001642 -0.000021725 -0.000024945 2 1 -0.000027938 0.000000305 0.000021882 3 1 0.000041253 -0.000023640 0.000056610 4 1 0.000008899 0.000008290 0.000023055 5 6 0.000129037 -0.000017654 -0.000044340 6 1 -0.000024438 0.000023084 0.000019022 7 1 -0.000017966 -0.000000845 0.000032031 8 1 -0.000020714 -0.000001307 0.000000748 9 6 -0.000069774 0.000120138 0.000026461 10 1 0.000005957 -0.000012298 -0.000008362 11 1 0.000007555 -0.000004628 0.000006252 12 1 0.000003329 -0.000020969 0.000003945 13 7 0.000026426 -0.000067807 -0.000098984 14 6 0.000001739 0.000027760 0.000117909 15 1 0.000002973 -0.000057037 -0.000001079 16 1 -0.000017861 0.000005293 0.000013561 17 8 -0.000038265 0.000090034 -0.000268177 18 1 -0.000011856 -0.000046995 0.000124410 ------------------------------------------------------------------- Cartesian Forces: Max 0.000268177 RMS 0.000058440 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000208826 RMS 0.000041667 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 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 55 56 54 57 59 60 ITU= 0 0 1 0 -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 Use linear search instead of GDIIS. Eigenvalues --- 0.00209 0.00228 0.00351 0.00375 0.00911 Eigenvalues --- 0.04780 0.04805 0.05164 0.05425 0.05787 Eigenvalues --- 0.05899 0.05920 0.05973 0.06031 0.06162 Eigenvalues --- 0.06641 0.07637 0.11498 0.13759 0.14207 Eigenvalues --- 0.14592 0.15685 0.15716 0.15924 0.15993 Eigenvalues --- 0.16042 0.16192 0.16417 0.17255 0.18636 Eigenvalues --- 0.22440 0.28496 0.30492 0.31351 0.34078 Eigenvalues --- 0.34341 0.34606 0.34763 0.34806 0.34812 Eigenvalues --- 0.34828 0.34887 0.34964 0.37127 0.37286 Eigenvalues --- 0.46491 0.48406 0.61779 RFO step: Lambda=-2.07632505D-06 EMin= 2.09350988D-03 Quartic linear search produced a step of -0.00004. Iteration 1 RMS(Cart)= 0.00198017 RMS(Int)= 0.00001408 Iteration 2 RMS(Cart)= 0.00001498 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06270 -0.00003 0.00000 -0.00028 -0.00028 2.06241 R2 2.05583 -0.00004 0.00000 -0.00022 -0.00022 2.05561 R3 2.05990 0.00001 0.00000 0.00008 0.00008 2.05999 R4 2.89720 0.00005 0.00000 0.00046 0.00046 2.89767 R5 2.05546 0.00003 0.00000 0.00028 0.00028 2.05574 R6 2.06279 -0.00002 0.00000 -0.00020 -0.00020 2.06259 R7 2.05989 0.00001 0.00000 0.00009 0.00009 2.05998 R8 2.89662 -0.00007 0.00000 -0.00058 -0.00058 2.89604 R9 2.06233 0.00001 0.00000 0.00008 0.00008 2.06241 R10 2.06230 0.00001 0.00000 0.00005 0.00005 2.06234 R11 2.06098 0.00001 0.00000 0.00010 0.00010 2.06108 R12 2.87949 -0.00010 0.00000 -0.00107 -0.00107 2.87842 R13 2.90441 0.00001 0.00000 -0.00024 -0.00024 2.90416 R14 2.07085 0.00000 0.00000 0.00012 0.00012 2.07097 R15 2.07091 -0.00001 0.00000 0.00014 0.00014 2.07105 R16 2.69205 0.00004 0.00000 -0.00095 -0.00095 2.69109 R17 1.87682 -0.00013 0.00000 -0.00065 -0.00065 1.87618 A1 1.93140 -0.00003 0.00000 -0.00048 -0.00048 1.93092 A2 1.92980 -0.00003 0.00000 -0.00022 -0.00022 1.92958 A3 1.88868 0.00001 0.00000 0.00003 0.00003 1.88871 A4 1.95302 -0.00004 0.00000 -0.00030 -0.00030 1.95272 A5 1.86924 0.00008 0.00000 0.00119 0.00119 1.87043 A6 1.88906 0.00001 0.00000 -0.00017 -0.00017 1.88890 A7 1.93215 -0.00001 0.00000 -0.00009 -0.00009 1.93206 A8 1.95316 -0.00002 0.00000 -0.00013 -0.00013 1.95303 A9 1.86764 0.00002 0.00000 0.00052 0.00052 1.86816 A10 1.92977 -0.00003 0.00000 -0.00030 -0.00030 1.92947 A11 1.88858 0.00003 0.00000 0.00029 0.00029 1.88887 A12 1.88984 0.00001 0.00000 -0.00025 -0.00025 1.88959 A13 1.93155 -0.00001 0.00000 0.00010 0.00010 1.93165 A14 1.92257 -0.00001 0.00000 0.00009 0.00009 1.92266 A15 1.89850 0.00001 0.00000 -0.00006 -0.00006 1.89844 A16 1.92283 -0.00001 0.00000 0.00007 0.00007 1.92290 A17 1.89805 0.00000 0.00000 -0.00045 -0.00045 1.89759 A18 1.88950 0.00003 0.00000 0.00025 0.00025 1.88974 A19 1.90915 -0.00001 0.00000 -0.00012 -0.00012 1.90904 A20 1.92594 -0.00004 0.00000 -0.00057 -0.00057 1.92537 A21 1.89729 0.00007 0.00000 0.00101 0.00101 1.89830 A22 1.92691 0.00002 0.00000 0.00016 0.00016 1.92707 A23 1.89847 -0.00002 0.00000 -0.00008 -0.00008 1.89839 A24 1.90560 -0.00002 0.00000 -0.00038 -0.00038 1.90522 A25 1.85574 -0.00006 0.00000 -0.00003 -0.00003 1.85571 A26 1.85709 -0.00006 0.00000 -0.00030 -0.00030 1.85680 A27 1.80995 0.00021 0.00000 0.00080 0.00080 1.81075 A28 1.93152 0.00001 0.00000 -0.00043 -0.00043 1.93109 A29 1.99519 0.00000 0.00000 0.00120 0.00120 1.99639 A30 1.99855 -0.00009 0.00000 -0.00118 -0.00118 1.99737 A31 4.07716 -0.00008 0.00000 -0.01015 -0.01015 4.06701 A32 2.19397 0.00001 0.00000 -0.01014 -0.01014 2.18383 D1 3.07321 -0.00002 0.00000 0.00031 0.00031 3.07352 D2 0.95006 -0.00001 0.00000 0.00055 0.00055 0.95061 D3 -1.13924 0.00000 0.00000 0.00073 0.00073 -1.13851 D4 -1.12726 0.00000 0.00000 0.00042 0.00042 -1.12684 D5 3.03277 0.00000 0.00000 0.00066 0.00066 3.03343 D6 0.94347 0.00001 0.00000 0.00084 0.00084 0.94432 D7 0.98131 0.00000 0.00000 0.00065 0.00065 0.98196 D8 -1.14184 0.00001 0.00000 0.00089 0.00089 -1.14095 D9 3.05204 0.00001 0.00000 0.00108 0.00108 3.05312 D10 1.12577 0.00003 0.00000 -0.00117 -0.00117 1.12459 D11 -3.03486 -0.00002 0.00000 -0.00185 -0.00185 -3.03671 D12 -0.94423 -0.00004 0.00000 -0.00228 -0.00228 -0.94651 D13 -3.07475 0.00004 0.00000 -0.00084 -0.00084 -3.07559 D14 -0.95218 0.00000 0.00000 -0.00152 -0.00152 -0.95370 D15 1.13844 -0.00002 0.00000 -0.00194 -0.00194 1.13649 D16 -0.98249 0.00004 0.00000 -0.00118 -0.00118 -0.98367 D17 1.14007 -0.00001 0.00000 -0.00186 -0.00186 1.13821 D18 -3.05249 -0.00003 0.00000 -0.00228 -0.00228 -3.05477 D19 -3.13920 -0.00002 0.00000 0.00260 0.00260 -3.13660 D20 1.03138 0.00001 0.00000 0.00302 0.00302 1.03440 D21 -1.05493 0.00003 0.00000 0.00326 0.00326 -1.05167 D22 -1.03425 -0.00002 0.00000 0.00242 0.00242 -1.03183 D23 3.13634 0.00000 0.00000 0.00283 0.00283 3.13917 D24 1.05002 0.00002 0.00000 0.00307 0.00307 1.05310 D25 1.05489 -0.00002 0.00000 0.00239 0.00239 1.05728 D26 -1.05771 0.00000 0.00000 0.00280 0.00280 -1.05490 D27 3.13916 0.00002 0.00000 0.00304 0.00304 -3.14098 D28 1.07706 0.00002 0.00000 -0.00114 -0.00114 1.07593 D29 3.13672 -0.00003 0.00000 -0.00179 -0.00179 3.13493 D30 -1.03247 -0.00006 0.00000 -0.00288 -0.00288 -1.03535 D31 -3.12868 0.00004 0.00000 -0.00074 -0.00074 -3.12942 D32 -1.06902 -0.00001 0.00000 -0.00140 -0.00140 -1.07042 D33 1.04497 -0.00004 0.00000 -0.00248 -0.00248 1.04249 D34 -1.02486 0.00004 0.00000 -0.00083 -0.00083 -1.02568 D35 1.03480 -0.00001 0.00000 -0.00149 -0.00149 1.03331 D36 -3.13439 -0.00004 0.00000 -0.00257 -0.00257 -3.13696 Item Value Threshold Converged? Maximum Force 0.000209 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.007438 0.001800 NO RMS Displacement 0.001983 0.001200 NO Predicted change in Energy=-1.038186D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.397563 -2.894728 1.312370 2 1 0 4.487906 -2.941951 1.318354 3 1 0 3.058823 -1.861783 1.272987 4 1 0 2.986761 -3.424532 2.171941 5 6 0 1.362835 -3.620059 0.050151 6 1 0 1.019933 -2.588486 0.009021 7 1 0 1.027519 -4.173404 -0.828878 8 1 0 1.039460 -4.119926 0.963317 9 6 0 3.458141 -4.996886 -0.055275 10 1 0 3.089443 -5.461890 -0.971215 11 1 0 4.547944 -4.939522 -0.063952 12 1 0 3.117998 -5.559334 0.815090 13 7 0 2.894905 -3.584773 0.038624 14 6 0 3.361691 -2.773440 -1.180251 15 1 0 4.457287 -2.784616 -1.156504 16 1 0 2.988982 -3.302295 -2.064851 17 8 0 2.782214 -1.489066 -0.973962 18 1 0 2.966382 -0.881565 -1.737334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091382 0.000000 3 H 1.087783 1.791954 0.000000 4 H 1.090097 1.793023 1.804299 0.000000 5 C 2.501883 3.440093 2.731893 2.679060 0.000000 6 H 2.728668 3.723726 2.506548 3.040660 1.087849 7 H 3.440503 4.254569 3.726610 3.661196 1.091476 8 H 2.680224 3.661347 3.045149 2.395064 1.090096 9 C 2.508623 2.677691 3.428207 2.766765 2.509398 10 H 3.449641 3.680750 4.242423 3.747106 2.723364 11 H 2.720077 2.429952 3.671153 3.119568 3.449481 12 H 2.724989 2.996767 3.726265 2.532913 2.725164 13 N 1.533381 2.142097 2.125844 2.141298 1.532520 14 C 2.495828 2.745867 2.634620 3.435358 2.495211 15 H 2.688955 2.480044 2.951228 3.694657 3.424853 16 H 3.426174 3.717889 3.636085 4.238556 2.686738 17 O 2.753517 3.205460 2.294386 3.699267 2.757639 18 H 3.679598 3.987162 3.167239 4.663639 3.642227 6 7 8 9 10 6 H 0.000000 7 H 1.792791 0.000000 8 H 1.804541 1.793032 0.000000 9 C 3.427738 2.680393 2.767058 0.000000 10 H 3.674260 2.435567 3.121813 1.091382 0.000000 11 H 4.240231 3.683129 3.746529 1.091345 1.795332 12 H 3.725260 2.998922 2.532625 1.090678 1.789188 13 N 2.123437 2.141536 2.141057 1.523192 2.140371 14 C 2.632946 2.744397 3.435209 2.493710 2.710273 15 H 3.634876 3.714751 4.237716 2.665547 3.012164 16 H 2.947478 2.476650 3.693096 2.670233 2.422805 17 O 2.297959 3.210245 3.702926 3.688585 3.984687 18 H 3.122819 3.926918 4.636111 4.472920 4.645585 11 12 13 14 15 11 H 0.000000 12 H 1.789309 0.000000 13 N 2.139721 2.133439 0.000000 14 C 2.710209 3.435401 1.536817 0.000000 15 H 2.417749 3.657860 2.123587 1.095911 0.000000 16 H 3.019018 3.661274 2.124441 1.095954 1.802499 17 O 3.981402 4.458759 2.330240 1.424066 2.125474 18 H 4.665679 5.330983 3.235192 2.011417 2.486315 16 17 18 16 H 0.000000 17 O 2.126168 0.000000 18 H 2.442890 0.992831 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): 4.5032675 2.6997985 2.6964425 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 283.7586200343 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=5831638. SCF Done: E(RB3LYP) = -287.806329620 A.U. after 8 cycles Convg = 0.4951D-08 -V/T = 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000028898 -0.000071237 -0.000081055 2 1 0.000078432 -0.000035624 0.000001870 3 1 -0.000074896 0.000037483 -0.000075963 4 1 0.000003039 0.000019758 -0.000004888 5 6 -0.000061477 0.000060583 0.000092203 6 1 0.000027246 -0.000078286 -0.000003531 7 1 -0.000015853 -0.000027973 -0.000043094 8 1 -0.000030520 0.000023977 -0.000009966 9 6 0.000027475 -0.000091273 -0.000005526 10 1 0.000020046 -0.000039259 0.000032608 11 1 -0.000005197 -0.000079505 -0.000016003 12 1 0.000029751 -0.000006223 -0.000027977 13 7 -0.000000993 0.000261047 0.000057926 14 6 0.000061383 -0.000109387 -0.000145534 15 1 -0.000012936 0.000013131 0.000026610 16 1 0.000032590 -0.000070363 0.000052570 17 8 -0.000109341 0.000117079 0.000238322 18 1 0.000060150 0.000076070 -0.000088569 ------------------------------------------------------------------- Cartesian Forces: Max 0.000261047 RMS 0.000074390 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000228692 RMS 0.000062177 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 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 55 56 54 57 59 58 60 61 DE= -2.21D-07 DEPred=-1.04D-06 R= 2.13D-01 Trust test= 2.13D-01 RLast= 1.88D-02 DXMaxT set to 5.00D-02 ITU= 0 0 0 1 0 -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 --- 0.00141 0.00227 0.00289 0.00332 0.00858 Eigenvalues --- 0.04494 0.04837 0.05026 0.05352 0.05850 Eigenvalues --- 0.05915 0.05929 0.06017 0.06060 0.06183 Eigenvalues --- 0.06964 0.08654 0.12692 0.13890 0.14368 Eigenvalues --- 0.15482 0.15669 0.15825 0.15897 0.15988 Eigenvalues --- 0.16069 0.16164 0.16816 0.17640 0.18158 Eigenvalues --- 0.23534 0.28819 0.30113 0.31591 0.33972 Eigenvalues --- 0.34479 0.34706 0.34785 0.34797 0.34811 Eigenvalues --- 0.34848 0.34976 0.35057 0.35509 0.37148 Eigenvalues --- 0.38296 0.47663 0.58614 En-DIIS/RFO-DIIS IScMMF= 0 using points: 61 60 RFO step: Lambda=-6.72832754D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.56167 0.43833 Iteration 1 RMS(Cart)= 0.00294116 RMS(Int)= 0.00003713 Iteration 2 RMS(Cart)= 0.00003725 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06241 0.00008 0.00012 0.00005 0.00017 2.06258 R2 2.05561 0.00007 0.00010 0.00006 0.00015 2.05576 R3 2.05999 -0.00001 -0.00004 -0.00002 -0.00006 2.05993 R4 2.89767 -0.00016 -0.00020 -0.00021 -0.00041 2.89726 R5 2.05574 -0.00008 -0.00012 -0.00007 -0.00019 2.05554 R6 2.06259 0.00006 0.00009 -0.00003 0.00006 2.06265 R7 2.05998 -0.00001 -0.00004 0.00000 -0.00004 2.05994 R8 2.89604 0.00008 0.00025 0.00032 0.00057 2.89662 R9 2.06241 -0.00002 -0.00004 -0.00008 -0.00012 2.06229 R10 2.06234 -0.00001 -0.00002 -0.00003 -0.00005 2.06229 R11 2.06108 -0.00003 -0.00005 -0.00009 -0.00014 2.06095 R12 2.87842 0.00023 0.00047 0.00019 0.00066 2.87907 R13 2.90416 -0.00004 0.00011 -0.00067 -0.00057 2.90360 R14 2.07097 -0.00001 -0.00005 -0.00009 -0.00014 2.07083 R15 2.07105 -0.00002 -0.00006 -0.00012 -0.00018 2.07087 R16 2.69109 0.00021 0.00042 0.00000 0.00042 2.69152 R17 1.87618 0.00012 0.00028 -0.00017 0.00012 1.87629 A1 1.93092 0.00007 0.00021 0.00031 0.00052 1.93145 A2 1.92958 0.00000 0.00010 -0.00016 -0.00007 1.92951 A3 1.88871 0.00001 -0.00001 0.00027 0.00025 1.88896 A4 1.95272 0.00003 0.00013 -0.00018 -0.00005 1.95267 A5 1.87043 -0.00015 -0.00052 -0.00036 -0.00088 1.86955 A6 1.88890 0.00003 0.00007 0.00013 0.00020 1.88910 A7 1.93206 0.00000 0.00004 -0.00005 -0.00001 1.93205 A8 1.95303 -0.00002 0.00006 -0.00015 -0.00010 1.95294 A9 1.86816 -0.00001 -0.00023 0.00010 -0.00013 1.86803 A10 1.92947 -0.00001 0.00013 -0.00010 0.00003 1.92951 A11 1.88887 -0.00001 -0.00013 0.00017 0.00005 1.88892 A12 1.88959 0.00006 0.00011 0.00005 0.00016 1.88975 A13 1.93165 -0.00007 -0.00004 -0.00035 -0.00039 1.93126 A14 1.92266 -0.00004 -0.00004 -0.00030 -0.00034 1.92232 A15 1.89844 0.00005 0.00003 0.00033 0.00036 1.89880 A16 1.92290 -0.00006 -0.00003 -0.00032 -0.00035 1.92255 A17 1.89759 0.00010 0.00020 0.00037 0.00057 1.89816 A18 1.88974 0.00002 -0.00011 0.00029 0.00019 1.88993 A19 1.90904 0.00001 0.00005 -0.00019 -0.00014 1.90890 A20 1.92537 0.00005 0.00025 -0.00007 0.00018 1.92555 A21 1.89830 -0.00008 -0.00044 0.00017 -0.00027 1.89803 A22 1.92707 -0.00005 -0.00007 -0.00022 -0.00029 1.92678 A23 1.89839 0.00004 0.00004 -0.00021 -0.00017 1.89822 A24 1.90522 0.00004 0.00017 0.00053 0.00069 1.90592 A25 1.85571 -0.00001 0.00001 0.00030 0.00031 1.85603 A26 1.85680 -0.00006 0.00013 -0.00007 0.00006 1.85686 A27 1.81075 -0.00017 -0.00035 -0.00018 -0.00053 1.81022 A28 1.93109 0.00003 0.00019 -0.00072 -0.00053 1.93056 A29 1.99639 0.00001 -0.00052 0.00075 0.00022 1.99661 A30 1.99737 0.00015 0.00052 -0.00005 0.00046 1.99783 A31 4.06701 -0.00004 0.00445 -0.01941 -0.01496 4.05205 A32 2.18383 -0.00003 0.00444 -0.01747 -0.01302 2.17081 D1 3.07352 0.00000 -0.00013 -0.00130 -0.00143 3.07208 D2 0.95061 0.00002 -0.00024 -0.00085 -0.00109 0.94952 D3 -1.13851 0.00000 -0.00032 -0.00156 -0.00188 -1.14039 D4 -1.12684 0.00000 -0.00018 -0.00098 -0.00116 -1.12800 D5 3.03343 0.00003 -0.00029 -0.00053 -0.00082 3.03262 D6 0.94432 0.00000 -0.00037 -0.00124 -0.00161 0.94271 D7 0.98196 -0.00002 -0.00028 -0.00133 -0.00161 0.98035 D8 -1.14095 0.00000 -0.00039 -0.00088 -0.00127 -1.14222 D9 3.05312 -0.00002 -0.00047 -0.00159 -0.00206 3.05106 D10 1.12459 -0.00003 0.00051 -0.00068 -0.00016 1.12443 D11 -3.03671 0.00001 0.00081 -0.00104 -0.00022 -3.03693 D12 -0.94651 0.00005 0.00100 -0.00065 0.00035 -0.94616 D13 -3.07559 -0.00004 0.00037 -0.00059 -0.00022 -3.07581 D14 -0.95370 0.00000 0.00067 -0.00095 -0.00028 -0.95398 D15 1.13649 0.00004 0.00085 -0.00056 0.00029 1.13678 D16 -0.98367 -0.00003 0.00052 -0.00058 -0.00007 -0.98373 D17 1.13821 0.00001 0.00081 -0.00094 -0.00013 1.13809 D18 -3.05477 0.00005 0.00100 -0.00056 0.00044 -3.05433 D19 -3.13660 0.00001 -0.00114 -0.00053 -0.00167 -3.13827 D20 1.03440 0.00000 -0.00132 -0.00010 -0.00142 1.03298 D21 -1.05167 -0.00004 -0.00143 -0.00004 -0.00146 -1.05314 D22 -1.03183 0.00002 -0.00106 -0.00053 -0.00159 -1.03342 D23 3.13917 0.00001 -0.00124 -0.00010 -0.00134 3.13783 D24 1.05310 -0.00003 -0.00135 -0.00004 -0.00138 1.05171 D25 1.05728 0.00002 -0.00105 -0.00053 -0.00158 1.05570 D26 -1.05490 0.00001 -0.00123 -0.00010 -0.00133 -1.05623 D27 -3.14098 -0.00003 -0.00133 -0.00004 -0.00137 3.14083 D28 1.07593 0.00000 0.00050 -0.00066 -0.00017 1.07576 D29 3.13493 0.00001 0.00079 -0.00138 -0.00060 3.13433 D30 -1.03535 0.00008 0.00126 -0.00157 -0.00030 -1.03566 D31 -3.12942 -0.00002 0.00032 -0.00091 -0.00059 -3.13001 D32 -1.07042 -0.00001 0.00061 -0.00163 -0.00102 -1.07144 D33 1.04249 0.00006 0.00109 -0.00182 -0.00073 1.04176 D34 -1.02568 -0.00003 0.00036 -0.00099 -0.00063 -1.02632 D35 1.03331 -0.00002 0.00065 -0.00171 -0.00106 1.03225 D36 -3.13696 0.00005 0.00113 -0.00190 -0.00077 -3.13773 Item Value Threshold Converged? Maximum Force 0.000229 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.015918 0.001800 NO RMS Displacement 0.002944 0.001200 NO Predicted change in Energy=-1.058396D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.397307 -2.893916 1.311071 2 1 0 4.487713 -2.941665 1.317766 3 1 0 3.058530 -1.860976 1.269686 4 1 0 2.985821 -3.422237 2.171189 5 6 0 1.362433 -3.621062 0.050236 6 1 0 1.019149 -2.589738 0.008730 7 1 0 1.026999 -4.174972 -0.828430 8 1 0 1.039509 -4.120521 0.963760 9 6 0 3.458427 -4.997366 -0.055039 10 1 0 3.088519 -5.463926 -0.969625 11 1 0 4.548200 -4.940300 -0.065614 12 1 0 3.119999 -5.558989 0.816437 13 7 0 2.894784 -3.584989 0.038090 14 6 0 3.360329 -2.773718 -1.180923 15 1 0 4.455875 -2.783522 -1.157710 16 1 0 2.988428 -3.303415 -2.065242 17 8 0 2.778962 -1.489999 -0.974340 18 1 0 2.974806 -0.876944 -1.730411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091472 0.000000 3 H 1.087863 1.792419 0.000000 4 H 1.090067 1.793030 1.804309 0.000000 5 C 2.501831 3.440289 2.731612 2.678313 0.000000 6 H 2.728415 3.724026 2.506028 3.039257 1.087747 7 H 3.440484 4.254849 3.726095 3.660779 1.091506 8 H 2.680372 3.661302 3.045583 2.394497 1.090076 9 C 2.508884 2.677673 3.428083 2.767756 2.509679 10 H 3.449910 3.681264 4.242247 3.747499 2.723168 11 H 2.721673 2.431448 3.672108 3.122311 3.450061 12 H 2.724734 2.995389 3.726193 2.533587 2.726108 13 N 1.533164 2.142162 2.125056 2.141234 1.532824 14 C 2.495165 2.746389 2.632425 3.434747 2.495062 15 H 2.688426 2.480727 2.948884 3.694669 3.424908 16 H 3.425545 3.717992 3.634183 4.238097 2.687007 17 O 2.752533 3.206387 2.291601 3.697390 2.756400 18 H 3.673867 3.980371 3.158467 4.658447 3.647004 6 7 8 9 10 6 H 0.000000 7 H 1.792725 0.000000 8 H 1.804382 1.793060 0.000000 9 C 3.427946 2.680728 2.767304 0.000000 10 H 3.674293 2.435406 3.121083 1.091319 0.000000 11 H 4.240857 3.683268 3.747340 1.091317 1.795017 12 H 3.725911 3.000289 2.533640 1.090607 1.788867 13 N 2.123534 2.141858 2.141426 1.523540 2.140894 14 C 2.632536 2.744484 3.435076 2.494364 2.712148 15 H 3.634449 3.715070 4.237895 2.666813 3.014897 16 H 2.947669 2.477200 3.693345 2.670446 2.424500 17 O 2.296257 3.209322 3.701564 3.688958 3.985969 18 H 3.127758 3.935036 4.639475 4.474220 4.651036 11 12 13 14 15 11 H 0.000000 12 H 1.789007 0.000000 13 N 2.140421 2.133827 0.000000 14 C 2.710909 3.435831 1.536517 0.000000 15 H 2.419274 3.658556 2.123509 1.095836 0.000000 16 H 3.018408 3.661829 2.124160 1.095860 1.802028 17 O 3.982532 4.458685 2.329681 1.424289 2.125762 18 H 4.664545 5.331891 3.235353 2.012044 2.481249 16 17 18 16 H 0.000000 17 O 2.126598 0.000000 18 H 2.449502 0.992892 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): 4.5041679 2.6998082 2.6966807 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 283.7630711436 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=5831638. SCF Done: E(RB3LYP) = -287.806330855 A.U. after 8 cycles Convg = 0.4797D-08 -V/T = 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000025083 -0.000004720 0.000001182 2 1 0.000016841 -0.000011541 -0.000015264 3 1 0.000005134 -0.000009057 -0.000008461 4 1 0.000004106 0.000001661 0.000006533 5 6 0.000001654 0.000011247 0.000061991 6 1 -0.000003959 -0.000015005 -0.000016426 7 1 0.000010447 -0.000010967 -0.000029311 8 1 0.000001184 0.000002974 0.000003904 9 6 0.000024537 -0.000014391 -0.000047030 10 1 -0.000025120 0.000006414 -0.000028031 11 1 0.000019509 0.000014597 -0.000000994 12 1 -0.000025402 0.000018051 0.000031688 13 7 -0.000061832 -0.000026203 0.000123569 14 6 0.000108486 -0.000031660 -0.000177621 15 1 0.000041160 0.000034381 0.000054076 16 1 -0.000064760 -0.000033766 -0.000005658 17 8 -0.000103172 0.000076935 0.000123659 18 1 0.000076271 -0.000008948 -0.000077807 ------------------------------------------------------------------- Cartesian Forces: Max 0.000177621 RMS 0.000049677 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000102990 RMS 0.000027318 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 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 55 56 54 57 59 58 60 61 62 DE= -1.24D-06 DEPred=-1.06D-06 R= 1.17D+00 SS= 1.41D+00 RLast= 2.10D-02 DXNew= 8.4090D-02 6.3149D-02 Trust test= 1.17D+00 RLast= 2.10D-02 DXMaxT set to 6.31D-02 ITU= 1 0 0 0 1 0 -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 --- 0.00073 0.00235 0.00250 0.00290 0.00842 Eigenvalues --- 0.04333 0.04811 0.05349 0.05635 0.05845 Eigenvalues --- 0.05927 0.05971 0.05998 0.06084 0.06128 Eigenvalues --- 0.07155 0.08766 0.12667 0.14015 0.15115 Eigenvalues --- 0.15475 0.15700 0.15889 0.15976 0.16015 Eigenvalues --- 0.16169 0.16331 0.16921 0.17650 0.19054 Eigenvalues --- 0.24944 0.27951 0.30146 0.31584 0.33608 Eigenvalues --- 0.34243 0.34580 0.34766 0.34804 0.34812 Eigenvalues --- 0.34831 0.34973 0.35109 0.35546 0.37222 Eigenvalues --- 0.38690 0.48120 0.54954 En-DIIS/RFO-DIIS IScMMF= 0 using points: 62 61 60 RFO step: Lambda=-1.54126825D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.44498 -0.20064 -0.24435 Iteration 1 RMS(Cart)= 0.00394731 RMS(Int)= 0.00009154 Iteration 2 RMS(Cart)= 0.00009432 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06258 0.00002 0.00001 0.00004 0.00005 2.06263 R2 2.05576 0.00001 0.00001 -0.00003 -0.00001 2.05575 R3 2.05993 0.00000 -0.00001 -0.00001 -0.00001 2.05992 R4 2.89726 -0.00002 -0.00007 -0.00012 -0.00019 2.89707 R5 2.05554 -0.00001 -0.00002 -0.00005 -0.00007 2.05548 R6 2.06265 0.00003 -0.00002 0.00006 0.00003 2.06268 R7 2.05994 0.00000 0.00000 0.00000 0.00000 2.05995 R8 2.89662 -0.00001 0.00011 0.00016 0.00027 2.89689 R9 2.06229 0.00003 -0.00003 0.00003 0.00000 2.06229 R10 2.06229 0.00002 -0.00001 0.00003 0.00002 2.06231 R11 2.06095 0.00002 -0.00004 0.00003 0.00000 2.06094 R12 2.87907 -0.00002 0.00003 0.00010 0.00013 2.87920 R13 2.90360 0.00010 -0.00031 0.00010 -0.00021 2.90338 R14 2.07083 0.00004 -0.00003 0.00008 0.00005 2.07088 R15 2.07087 0.00004 -0.00005 0.00008 0.00003 2.07091 R16 2.69152 0.00006 -0.00005 0.00019 0.00015 2.69166 R17 1.87629 0.00007 -0.00011 0.00013 0.00002 1.87632 A1 1.93145 0.00002 0.00012 0.00005 0.00017 1.93162 A2 1.92951 0.00000 -0.00008 -0.00009 -0.00018 1.92934 A3 1.88896 -0.00003 0.00012 -0.00001 0.00011 1.88907 A4 1.95267 0.00000 -0.00010 0.00000 -0.00010 1.95257 A5 1.86955 -0.00001 -0.00010 -0.00008 -0.00018 1.86937 A6 1.88910 0.00001 0.00005 0.00013 0.00018 1.88928 A7 1.93205 0.00000 -0.00003 -0.00020 -0.00023 1.93182 A8 1.95294 0.00000 -0.00007 0.00008 0.00001 1.95294 A9 1.86803 0.00002 0.00007 0.00019 0.00026 1.86829 A10 1.92951 0.00001 -0.00006 0.00004 -0.00002 1.92949 A11 1.88892 -0.00004 0.00009 -0.00011 -0.00002 1.88890 A12 1.88975 0.00000 0.00001 0.00000 0.00001 1.88976 A13 1.93126 0.00002 -0.00015 0.00010 -0.00005 1.93121 A14 1.92232 0.00003 -0.00013 0.00009 -0.00004 1.92228 A15 1.89880 -0.00002 0.00015 -0.00007 0.00007 1.89887 A16 1.92255 0.00003 -0.00014 0.00008 -0.00006 1.92249 A17 1.89816 -0.00001 0.00014 -0.00002 0.00012 1.89828 A18 1.88993 -0.00005 0.00014 -0.00018 -0.00004 1.88989 A19 1.90890 -0.00001 -0.00009 0.00016 0.00007 1.90897 A20 1.92555 0.00003 -0.00006 0.00009 0.00003 1.92558 A21 1.89803 0.00000 0.00013 0.00025 0.00038 1.89841 A22 1.92678 -0.00001 -0.00009 -0.00021 -0.00030 1.92648 A23 1.89822 0.00003 -0.00010 -0.00005 -0.00014 1.89808 A24 1.90592 -0.00003 0.00022 -0.00025 -0.00003 1.90588 A25 1.85603 -0.00003 0.00013 -0.00003 0.00010 1.85612 A26 1.85686 -0.00006 -0.00004 -0.00039 -0.00043 1.85643 A27 1.81022 0.00001 -0.00004 -0.00011 -0.00015 1.81006 A28 1.93056 0.00006 -0.00034 0.00046 0.00012 1.93067 A29 1.99661 -0.00002 0.00039 0.00019 0.00058 1.99720 A30 1.99783 0.00003 -0.00008 -0.00021 -0.00029 1.99754 A31 4.05205 0.00003 -0.00914 -0.01407 -0.02321 4.02884 A32 2.17081 -0.00009 -0.00827 -0.01472 -0.02300 2.14781 D1 3.07208 -0.00001 -0.00056 -0.00063 -0.00119 3.07090 D2 0.94952 -0.00001 -0.00035 -0.00053 -0.00088 0.94864 D3 -1.14039 0.00002 -0.00066 -0.00044 -0.00110 -1.14149 D4 -1.12800 -0.00001 -0.00041 -0.00061 -0.00103 -1.12903 D5 3.03262 -0.00001 -0.00020 -0.00052 -0.00072 3.03189 D6 0.94271 0.00002 -0.00051 -0.00043 -0.00094 0.94177 D7 0.98035 -0.00001 -0.00056 -0.00059 -0.00115 0.97920 D8 -1.14222 0.00000 -0.00035 -0.00050 -0.00084 -1.14306 D9 3.05106 0.00002 -0.00065 -0.00041 -0.00106 3.05000 D10 1.12443 0.00001 -0.00036 0.00101 0.00065 1.12508 D11 -3.03693 0.00003 -0.00055 0.00110 0.00054 -3.03639 D12 -0.94616 0.00000 -0.00040 0.00064 0.00024 -0.94593 D13 -3.07581 0.00000 -0.00030 0.00081 0.00051 -3.07530 D14 -0.95398 0.00002 -0.00050 0.00090 0.00041 -0.95358 D15 1.13678 -0.00001 -0.00035 0.00044 0.00010 1.13688 D16 -0.98373 0.00000 -0.00032 0.00080 0.00049 -0.98325 D17 1.13809 0.00001 -0.00051 0.00089 0.00038 1.13847 D18 -3.05433 -0.00002 -0.00036 0.00043 0.00007 -3.05425 D19 -3.13827 0.00000 -0.00011 0.00008 -0.00003 -3.13830 D20 1.03298 0.00000 0.00011 -0.00005 0.00006 1.03304 D21 -1.05314 -0.00001 0.00014 0.00029 0.00044 -1.05270 D22 -1.03342 0.00000 -0.00012 0.00014 0.00003 -1.03339 D23 3.13783 0.00001 0.00010 0.00002 0.00011 3.13795 D24 1.05171 -0.00001 0.00014 0.00036 0.00049 1.05221 D25 1.05570 0.00000 -0.00012 0.00012 0.00001 1.05571 D26 -1.05623 0.00000 0.00009 0.00000 0.00009 -1.05614 D27 3.14083 -0.00001 0.00013 0.00034 0.00047 3.14131 D28 1.07576 -0.00001 -0.00035 -0.00088 -0.00123 1.07453 D29 3.13433 0.00001 -0.00070 -0.00056 -0.00126 3.13307 D30 -1.03566 0.00002 -0.00084 -0.00103 -0.00187 -1.03753 D31 -3.13001 -0.00001 -0.00044 -0.00057 -0.00101 -3.13102 D32 -1.07144 0.00002 -0.00080 -0.00025 -0.00104 -1.07248 D33 1.04176 0.00003 -0.00093 -0.00072 -0.00165 1.04011 D34 -1.02632 -0.00002 -0.00048 -0.00100 -0.00148 -1.02780 D35 1.03225 0.00001 -0.00084 -0.00068 -0.00151 1.03074 D36 -3.13773 0.00002 -0.00097 -0.00115 -0.00212 -3.13985 Item Value Threshold Converged? Maximum Force 0.000103 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.026510 0.001800 NO RMS Displacement 0.003962 0.001200 NO Predicted change in Energy=-5.829563D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.397013 -2.893074 1.310050 2 1 0 4.487441 -2.940904 1.316741 3 1 0 3.058141 -1.860206 1.267846 4 1 0 2.985704 -3.420598 2.170734 5 6 0 1.361804 -3.622413 0.050828 6 1 0 1.017321 -2.591560 0.008502 7 1 0 1.026356 -4.177392 -0.827179 8 1 0 1.039858 -4.121392 0.964961 9 6 0 3.458701 -4.997134 -0.055104 10 1 0 3.088582 -5.464377 -0.969255 11 1 0 4.548454 -4.939570 -0.066280 12 1 0 3.121051 -5.558545 0.816807 13 7 0 2.894259 -3.584983 0.037733 14 6 0 3.358105 -2.774257 -1.182148 15 1 0 4.453699 -2.782033 -1.159217 16 1 0 2.986806 -3.305916 -2.065564 17 8 0 2.773660 -1.491606 -0.977080 18 1 0 2.988834 -0.872297 -1.722744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091498 0.000000 3 H 1.087857 1.792540 0.000000 4 H 1.090061 1.792938 1.804239 0.000000 5 C 2.501929 3.440436 2.732044 2.678018 0.000000 6 H 2.729079 3.724951 2.507144 3.039257 1.087712 7 H 3.440528 4.254927 3.726477 3.660501 1.091524 8 H 2.680304 3.661029 3.046009 2.394017 1.090078 9 C 2.508888 2.677376 3.427968 2.768311 2.509593 10 H 3.449922 3.681100 4.242122 3.747953 2.723080 11 H 2.721809 2.431283 3.671976 3.123091 3.450123 12 H 2.724735 2.994829 3.726273 2.534217 2.725854 13 N 1.533066 2.142178 2.124828 2.141280 1.532968 14 C 2.495332 2.747292 2.632098 3.434859 2.494958 15 H 2.688158 2.481278 2.947538 3.694773 3.424947 16 H 3.425417 3.718216 3.634115 4.237851 2.686990 17 O 2.753842 3.209225 2.292703 3.697933 2.755044 18 H 3.667150 3.970318 3.150301 4.653281 3.654575 6 7 8 9 10 6 H 0.000000 7 H 1.792570 0.000000 8 H 1.804359 1.793066 0.000000 9 C 3.427997 2.680369 2.767356 0.000000 10 H 3.674127 2.435014 3.121229 1.091319 0.000000 11 H 4.241184 3.683077 3.747415 1.091329 1.794996 12 H 3.725861 2.999670 2.533520 1.090605 1.788837 13 N 2.123827 2.141981 2.141563 1.523608 2.141006 14 C 2.632545 2.744420 3.434985 2.494299 2.711957 15 H 3.634355 3.715367 4.237963 2.667538 3.015725 16 H 2.948037 2.477182 3.693196 2.669242 2.423057 17 O 2.294775 3.207645 3.700455 3.688908 3.985241 18 H 3.136867 3.946772 4.645308 4.473933 4.654556 11 12 13 14 15 11 H 0.000000 12 H 1.788980 0.000000 13 N 2.140580 2.133855 0.000000 14 C 2.711212 3.435735 1.536405 0.000000 15 H 2.420425 3.659186 2.123504 1.095862 0.000000 16 H 3.017401 3.660659 2.123748 1.095878 1.802136 17 O 3.983454 4.458554 2.329510 1.424367 2.126243 18 H 4.660365 5.331765 3.235258 2.011481 2.471940 16 17 18 16 H 0.000000 17 O 2.126488 0.000000 18 H 2.457647 0.992904 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): 4.5040089 2.6998265 2.6967602 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 283.7626162633 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. 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 ints in memory in canonical form, NReq=5831638. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -287.806331709 A.U. after 10 cycles Convg = 0.2855D-08 -V/T = 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012246 0.000012073 0.000009708 2 1 0.000005876 -0.000006505 -0.000027389 3 1 0.000001675 -0.000009341 -0.000010939 4 1 -0.000002396 -0.000006128 -0.000000524 5 6 -0.000005272 -0.000004293 0.000039761 6 1 -0.000004235 0.000017934 -0.000011889 7 1 0.000025542 -0.000000464 -0.000023548 8 1 0.000016021 -0.000000480 0.000006671 9 6 0.000027947 -0.000017786 -0.000034890 10 1 -0.000029834 0.000019556 -0.000028650 11 1 0.000014472 0.000029278 0.000001239 12 1 -0.000029436 0.000017530 0.000032955 13 7 -0.000071597 -0.000118948 0.000163706 14 6 0.000088920 -0.000096345 -0.000102667 15 1 0.000025677 0.000052233 0.000029457 16 1 -0.000052501 0.000001936 -0.000019157 17 8 -0.000026479 0.000041978 0.000034633 18 1 0.000027867 0.000067771 -0.000058479 ------------------------------------------------------------------- Cartesian Forces: Max 0.000163706 RMS 0.000044402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000148426 RMS 0.000031018 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 55 56 54 57 59 58 60 61 62 63 DE= -8.54D-07 DEPred=-5.83D-07 R= 1.46D+00 Trust test= 1.46D+00 RLast= 3.32D-02 DXMaxT set to 6.31D-02 ITU= 0 1 0 0 0 1 0 -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 --- 0.00046 0.00228 0.00234 0.00257 0.00795 Eigenvalues --- 0.03791 0.04812 0.05263 0.05433 0.05830 Eigenvalues --- 0.05905 0.05926 0.05984 0.06064 0.06108 Eigenvalues --- 0.06659 0.07975 0.12172 0.13341 0.14470 Eigenvalues --- 0.15161 0.15656 0.15782 0.15940 0.16009 Eigenvalues --- 0.16051 0.16158 0.16187 0.17674 0.17970 Eigenvalues --- 0.21314 0.23513 0.30016 0.31695 0.33309 Eigenvalues --- 0.34388 0.34579 0.34748 0.34805 0.34811 Eigenvalues --- 0.34828 0.34983 0.35166 0.35358 0.37193 Eigenvalues --- 0.37621 0.46946 0.52092 En-DIIS/RFO-DIIS IScMMF= 0 using points: 63 62 61 60 RFO step: Lambda=-1.53388170D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.60156 -0.55856 -0.02461 -0.01839 Iteration 1 RMS(Cart)= 0.00390358 RMS(Int)= 0.00007812 Iteration 2 RMS(Cart)= 0.00008138 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06263 0.00000 0.00003 0.00000 0.00004 2.06267 R2 2.05575 -0.00001 -0.00001 -0.00001 -0.00001 2.05574 R3 2.05992 0.00000 -0.00001 0.00001 0.00000 2.05992 R4 2.89707 -0.00003 -0.00012 -0.00024 -0.00036 2.89671 R5 2.05548 0.00002 -0.00004 0.00008 0.00004 2.05552 R6 2.06268 0.00001 0.00002 0.00001 0.00002 2.06271 R7 2.05995 0.00000 0.00000 0.00000 0.00001 2.05995 R8 2.89689 -0.00003 0.00018 -0.00013 0.00005 2.89694 R9 2.06229 0.00002 0.00000 0.00003 0.00002 2.06232 R10 2.06231 0.00002 0.00001 0.00002 0.00003 2.06235 R11 2.06094 0.00003 -0.00001 0.00004 0.00004 2.06098 R12 2.87920 -0.00005 0.00009 -0.00018 -0.00009 2.87911 R13 2.90338 0.00015 -0.00016 0.00052 0.00037 2.90375 R14 2.07088 0.00003 0.00003 -0.00002 0.00001 2.07089 R15 2.07091 0.00003 0.00002 0.00000 0.00001 2.07092 R16 2.69166 0.00010 0.00009 0.00050 0.00059 2.69226 R17 1.87632 0.00009 0.00001 0.00027 0.00028 1.87659 A1 1.93162 0.00002 0.00012 0.00005 0.00016 1.93178 A2 1.92934 0.00002 -0.00011 0.00002 -0.00009 1.92925 A3 1.88907 -0.00004 0.00008 -0.00008 0.00000 1.88907 A4 1.95257 0.00001 -0.00007 -0.00001 -0.00008 1.95249 A5 1.86937 -0.00001 -0.00013 -0.00006 -0.00019 1.86919 A6 1.88928 0.00000 0.00012 0.00008 0.00020 1.88948 A7 1.93182 0.00001 -0.00014 -0.00002 -0.00016 1.93167 A8 1.95294 0.00001 0.00000 0.00003 0.00003 1.95297 A9 1.86829 0.00001 0.00016 0.00011 0.00027 1.86856 A10 1.92949 0.00003 -0.00001 0.00007 0.00006 1.92955 A11 1.88890 -0.00005 -0.00001 -0.00016 -0.00017 1.88873 A12 1.88976 -0.00002 0.00001 -0.00004 -0.00004 1.88973 A13 1.93121 0.00003 -0.00004 0.00012 0.00007 1.93128 A14 1.92228 0.00004 -0.00004 0.00009 0.00005 1.92233 A15 1.89887 -0.00004 0.00006 -0.00013 -0.00008 1.89880 A16 1.92249 0.00004 -0.00005 0.00009 0.00005 1.92254 A17 1.89828 -0.00003 0.00009 -0.00007 0.00002 1.89831 A18 1.88989 -0.00004 -0.00001 -0.00011 -0.00012 1.88976 A19 1.90897 0.00000 0.00003 0.00015 0.00018 1.90915 A20 1.92558 0.00002 0.00002 0.00017 0.00019 1.92577 A21 1.89841 0.00000 0.00023 -0.00005 0.00019 1.89859 A22 1.92648 0.00000 -0.00019 0.00008 -0.00011 1.92637 A23 1.89808 0.00002 -0.00010 -0.00013 -0.00023 1.89785 A24 1.90588 -0.00003 0.00000 -0.00023 -0.00023 1.90566 A25 1.85612 0.00000 0.00007 0.00007 0.00014 1.85626 A26 1.85643 -0.00002 -0.00026 -0.00007 -0.00033 1.85609 A27 1.81006 0.00009 -0.00010 0.00001 -0.00009 1.80997 A28 1.93067 0.00003 0.00004 0.00010 0.00014 1.93081 A29 1.99720 -0.00006 0.00038 0.00002 0.00041 1.99760 A30 1.99754 -0.00003 -0.00018 -0.00013 -0.00031 1.99724 A31 4.02884 -0.00003 -0.01479 -0.00711 -0.02190 4.00694 A32 2.14781 0.00000 -0.01458 -0.00580 -0.02038 2.12743 D1 3.07090 0.00000 -0.00077 0.00092 0.00015 3.07104 D2 0.94864 0.00000 -0.00057 0.00061 0.00004 0.94868 D3 -1.14149 0.00002 -0.00073 0.00082 0.00009 -1.14140 D4 -1.12903 -0.00001 -0.00066 0.00090 0.00024 -1.12880 D5 3.03189 -0.00001 -0.00046 0.00059 0.00013 3.03202 D6 0.94177 0.00001 -0.00062 0.00080 0.00018 0.94195 D7 0.97920 0.00000 -0.00075 0.00089 0.00014 0.97935 D8 -1.14306 -0.00001 -0.00054 0.00058 0.00004 -1.14302 D9 3.05000 0.00002 -0.00071 0.00079 0.00009 3.05009 D10 1.12508 0.00000 0.00036 -0.00027 0.00009 1.12517 D11 -3.03639 0.00002 0.00028 0.00009 0.00038 -3.03601 D12 -0.94593 0.00000 0.00011 -0.00023 -0.00011 -0.94604 D13 -3.07530 0.00000 0.00028 -0.00032 -0.00004 -3.07533 D14 -0.95358 0.00001 0.00020 0.00004 0.00025 -0.95333 D15 1.13688 -0.00001 0.00004 -0.00027 -0.00024 1.13664 D16 -0.98325 -0.00001 0.00027 -0.00035 -0.00008 -0.98333 D17 1.13847 0.00001 0.00019 0.00001 0.00020 1.13868 D18 -3.05425 -0.00001 0.00002 -0.00030 -0.00028 -3.05454 D19 -3.13830 0.00000 -0.00004 0.00039 0.00035 -3.13795 D20 1.03304 0.00000 0.00003 0.00004 0.00007 1.03311 D21 -1.05270 -0.00001 0.00026 0.00030 0.00055 -1.05215 D22 -1.03339 0.00000 -0.00001 0.00041 0.00041 -1.03299 D23 3.13795 0.00000 0.00006 0.00006 0.00012 3.13807 D24 1.05221 0.00000 0.00029 0.00032 0.00061 1.05281 D25 1.05571 0.00000 -0.00002 0.00042 0.00040 1.05611 D26 -1.05614 0.00000 0.00005 0.00007 0.00012 -1.05602 D27 3.14131 0.00000 0.00028 0.00032 0.00060 -3.14128 D28 1.07453 -0.00001 -0.00077 -0.00014 -0.00091 1.07361 D29 3.13307 0.00001 -0.00082 -0.00003 -0.00085 3.13222 D30 -1.03753 0.00001 -0.00119 -0.00021 -0.00140 -1.03892 D31 -3.13102 -0.00001 -0.00065 -0.00007 -0.00072 -3.13174 D32 -1.07248 0.00002 -0.00070 0.00005 -0.00065 -1.07313 D33 1.04011 0.00002 -0.00107 -0.00013 -0.00120 1.03891 D34 -1.02780 -0.00002 -0.00094 -0.00019 -0.00112 -1.02892 D35 1.03074 0.00001 -0.00098 -0.00007 -0.00106 1.02968 D36 -3.13985 0.00001 -0.00136 -0.00025 -0.00160 -3.14146 Item Value Threshold Converged? Maximum Force 0.000148 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.026627 0.001800 NO RMS Displacement 0.003916 0.001200 NO Predicted change in Energy=-3.683603D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.396627 -2.892206 1.308997 2 1 0 4.487117 -2.939165 1.314949 3 1 0 3.056735 -1.859700 1.266296 4 1 0 2.986440 -3.419420 2.170408 5 6 0 1.361157 -3.623765 0.051433 6 1 0 1.015579 -2.593279 0.008537 7 1 0 1.025888 -4.179549 -0.826150 8 1 0 1.040059 -4.122498 0.966002 9 6 0 3.458902 -4.996938 -0.055034 10 1 0 3.088656 -5.464646 -0.968910 11 1 0 4.548632 -4.938697 -0.066632 12 1 0 3.121869 -5.558211 0.817230 13 7 0 2.893601 -3.585172 0.037593 14 6 0 3.355986 -2.774942 -1.183416 15 1 0 4.451605 -2.781013 -1.160908 16 1 0 2.985009 -3.308284 -2.065962 17 8 0 2.769002 -1.492886 -0.979703 18 1 0 3.002924 -0.867884 -1.715097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091517 0.000000 3 H 1.087851 1.792653 0.000000 4 H 1.090063 1.792898 1.804186 0.000000 5 C 2.501957 3.440462 2.731813 2.678313 0.000000 6 H 2.729458 3.725309 2.507272 3.039817 1.087734 7 H 3.440423 4.254758 3.726174 3.660727 1.091537 8 H 2.680425 3.661182 3.045885 2.394434 1.090081 9 C 2.508856 2.677407 3.427815 2.768461 2.509477 10 H 3.449805 3.681000 4.241792 3.748162 2.722902 11 H 2.721690 2.431189 3.671877 3.122978 3.450071 12 H 2.724869 2.995168 3.726244 2.534534 2.725553 13 N 1.532875 2.142022 2.124518 2.141260 1.532993 14 C 2.495501 2.747409 2.632168 3.435120 2.494934 15 H 2.688079 2.481157 2.947167 3.694852 3.425036 16 H 3.425332 3.717948 3.634210 4.237828 2.686966 17 O 2.755024 3.210774 2.293873 3.698920 2.754254 18 H 3.660331 3.959067 3.142498 4.648414 3.662090 6 7 8 9 10 6 H 0.000000 7 H 1.792501 0.000000 8 H 1.804397 1.793116 0.000000 9 C 3.428038 2.679983 2.767303 0.000000 10 H 3.673935 2.434516 3.121217 1.091331 0.000000 11 H 4.241356 3.682785 3.747346 1.091347 1.795065 12 H 3.725757 2.999091 2.533247 1.090625 1.788897 13 N 2.124068 2.141889 2.141561 1.523558 2.140915 14 C 2.632729 2.744070 3.435029 2.494214 2.711454 15 H 3.634435 3.715307 4.238157 2.668097 3.016020 16 H 2.948463 2.476771 3.693045 2.668326 2.421604 17 O 2.293900 3.206272 3.699983 3.689086 3.984617 18 H 3.146020 3.958032 4.651198 4.473568 4.657721 11 12 13 14 15 11 H 0.000000 12 H 1.789040 0.000000 13 N 2.140565 2.133735 0.000000 14 C 2.711355 3.435692 1.536599 0.000000 15 H 2.421250 3.659789 2.123782 1.095867 0.000000 16 H 3.016701 3.659741 2.123668 1.095885 1.802232 17 O 3.984268 4.458739 2.329823 1.424682 2.126795 18 H 4.655982 5.331603 3.235356 2.011021 2.462897 16 17 18 16 H 0.000000 17 O 2.126567 0.000000 18 H 2.465558 0.993051 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): 4.5038778 2.6996568 2.6965885 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 283.7547135579 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. 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 ints in memory in canonical form, NReq=5831638. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -287.806331926 A.U. after 9 cycles Convg = 0.7458D-08 -V/T = 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003119 0.000026566 0.000033643 2 1 -0.000001984 0.000000483 -0.000018075 3 1 0.000011518 -0.000008006 -0.000008524 4 1 -0.000007171 -0.000011039 -0.000006255 5 6 -0.000025256 -0.000002556 0.000016698 6 1 0.000002023 0.000015662 -0.000010985 7 1 0.000015839 0.000009575 -0.000010582 8 1 0.000016824 -0.000001146 0.000008524 9 6 0.000019708 -0.000041870 -0.000007884 10 1 -0.000018757 0.000014540 -0.000015743 11 1 0.000003160 0.000022586 0.000002076 12 1 -0.000018261 0.000006457 0.000015974 13 7 -0.000012678 -0.000068122 0.000049872 14 6 -0.000013352 -0.000070264 0.000058605 15 1 0.000012133 0.000060790 0.000021245 16 1 -0.000053806 0.000032504 -0.000018430 17 8 0.000127880 -0.000073976 -0.000149831 18 1 -0.000054702 0.000087817 0.000039671 ------------------------------------------------------------------- Cartesian Forces: Max 0.000149831 RMS 0.000040805 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000137244 RMS 0.000027972 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 55 56 54 57 59 58 60 61 62 63 64 DE= -2.17D-07 DEPred=-3.68D-07 R= 5.89D-01 Trust test= 5.89D-01 RLast= 3.02D-02 DXMaxT set to 6.31D-02 ITU= 0 0 1 0 0 0 1 0 -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 --- 0.00005 0.00178 0.00236 0.00296 0.00639 Eigenvalues --- 0.02236 0.04497 0.04821 0.05170 0.05742 Eigenvalues --- 0.05843 0.05919 0.05963 0.06027 0.06068 Eigenvalues --- 0.06850 0.07662 0.10800 0.12105 0.13963 Eigenvalues --- 0.14919 0.15370 0.15577 0.15770 0.15907 Eigenvalues --- 0.16019 0.16077 0.16120 0.17126 0.17511 Eigenvalues --- 0.18713 0.20392 0.28996 0.30789 0.31401 Eigenvalues --- 0.34238 0.34523 0.34715 0.34742 0.34808 Eigenvalues --- 0.34824 0.34885 0.35012 0.35227 0.36301 Eigenvalues --- 0.37180 0.43413 0.46719 Eigenvalue 1 is 4.70D-05 Eigenvector: A31 A32 D34 D28 D31 1 0.64506 0.57374 0.12807 0.12666 0.11095 D36 D5 D30 D2 D8 1 0.10621 0.10562 0.10480 0.10431 0.10209 En-DIIS/RFO-DIIS IScMMF= 0 using points: 64 63 62 61 60 RFO step: Lambda=-1.72001809D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.74914 0.01341 0.11007 0.20932 -0.08195 Iteration 1 RMS(Cart)= 0.00147949 RMS(Int)= 0.00000907 Iteration 2 RMS(Cart)= 0.00001131 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06267 0.00000 -0.00007 0.00003 -0.00003 2.06264 R2 2.05574 -0.00003 -0.00003 -0.00002 -0.00005 2.05569 R3 2.05992 0.00000 0.00002 -0.00002 0.00000 2.05992 R4 2.89671 0.00000 0.00022 0.00004 0.00027 2.89698 R5 2.05552 0.00001 0.00005 -0.00005 0.00000 2.05552 R6 2.06271 0.00000 -0.00004 0.00007 0.00004 2.06274 R7 2.05995 0.00000 0.00001 -0.00002 -0.00001 2.05994 R8 2.89694 -0.00001 -0.00020 0.00011 -0.00008 2.89685 R9 2.06232 0.00001 0.00002 0.00003 0.00005 2.06236 R10 2.06235 0.00001 0.00000 0.00002 0.00001 2.06236 R11 2.06098 0.00001 0.00002 0.00004 0.00006 2.06104 R12 2.87911 -0.00001 -0.00018 0.00026 0.00008 2.87919 R13 2.90375 0.00007 0.00001 0.00010 0.00011 2.90386 R14 2.07089 0.00001 0.00001 0.00007 0.00009 2.07097 R15 2.07092 0.00002 0.00002 0.00006 0.00009 2.07101 R16 2.69226 -0.00001 -0.00032 -0.00029 -0.00061 2.69165 R17 1.87659 0.00001 -0.00014 -0.00014 -0.00029 1.87631 A1 1.93178 0.00000 -0.00019 0.00008 -0.00011 1.93167 A2 1.92925 0.00002 0.00005 0.00007 0.00013 1.92938 A3 1.88907 -0.00002 -0.00006 -0.00007 -0.00012 1.88895 A4 1.95249 0.00002 0.00003 0.00011 0.00013 1.95263 A5 1.86919 -0.00001 0.00030 -0.00022 0.00008 1.86927 A6 1.88948 -0.00001 -0.00013 0.00001 -0.00012 1.88936 A7 1.93167 0.00001 0.00009 -0.00012 -0.00004 1.93163 A8 1.95297 0.00002 -0.00001 0.00021 0.00021 1.95318 A9 1.86856 0.00000 -0.00007 -0.00007 -0.00014 1.86842 A10 1.92955 0.00002 -0.00004 0.00014 0.00010 1.92964 A11 1.88873 -0.00002 0.00006 -0.00014 -0.00007 1.88866 A12 1.88973 -0.00002 -0.00003 -0.00003 -0.00007 1.88966 A13 1.93128 0.00003 0.00005 0.00013 0.00018 1.93146 A14 1.92233 0.00002 0.00005 0.00009 0.00014 1.92247 A15 1.89880 -0.00003 -0.00005 -0.00013 -0.00018 1.89861 A16 1.92254 0.00002 0.00005 0.00009 0.00015 1.92268 A17 1.89831 -0.00003 -0.00014 -0.00009 -0.00023 1.89807 A18 1.88976 -0.00002 0.00004 -0.00010 -0.00006 1.88970 A19 1.90915 0.00000 -0.00005 0.00013 0.00007 1.90922 A20 1.92577 0.00000 -0.00012 0.00021 0.00008 1.92585 A21 1.89859 0.00001 -0.00002 -0.00004 -0.00006 1.89853 A22 1.92637 0.00000 0.00015 -0.00004 0.00010 1.92647 A23 1.89785 0.00000 0.00011 -0.00002 0.00008 1.89793 A24 1.90566 0.00000 -0.00006 -0.00023 -0.00028 1.90537 A25 1.85626 0.00001 -0.00010 -0.00009 -0.00019 1.85607 A26 1.85609 0.00000 0.00015 -0.00024 -0.00009 1.85601 A27 1.80997 0.00014 0.00019 0.00006 0.00026 1.81023 A28 1.93081 0.00002 -0.00003 0.00098 0.00095 1.93176 A29 1.99760 -0.00007 -0.00017 -0.00048 -0.00065 1.99695 A30 1.99724 -0.00008 -0.00001 -0.00029 -0.00030 1.99694 A31 4.00694 -0.00009 0.01208 -0.00515 0.00693 4.01387 A32 2.12743 0.00012 0.01140 -0.00320 0.00820 2.13563 D1 3.07104 0.00000 0.00045 -0.00067 -0.00022 3.07083 D2 0.94868 0.00000 0.00038 -0.00083 -0.00045 0.94823 D3 -1.14140 0.00000 0.00054 -0.00065 -0.00011 -1.14151 D4 -1.12880 0.00000 0.00037 -0.00073 -0.00037 -1.12916 D5 3.03202 -0.00001 0.00030 -0.00089 -0.00060 3.03143 D6 0.94195 0.00000 0.00045 -0.00071 -0.00026 0.94169 D7 0.97935 0.00000 0.00049 -0.00072 -0.00023 0.97911 D8 -1.14302 0.00000 0.00042 -0.00089 -0.00046 -1.14348 D9 3.05009 0.00000 0.00058 -0.00070 -0.00012 3.04997 D10 1.12517 0.00001 -0.00025 0.00049 0.00023 1.12540 D11 -3.03601 0.00001 -0.00035 0.00080 0.00045 -3.03556 D12 -0.94604 0.00000 -0.00026 0.00048 0.00022 -0.94582 D13 -3.07533 0.00000 -0.00015 0.00022 0.00007 -3.07526 D14 -0.95333 0.00000 -0.00025 0.00054 0.00029 -0.95304 D15 1.13664 -0.00001 -0.00016 0.00021 0.00005 1.13670 D16 -0.98333 0.00000 -0.00018 0.00029 0.00011 -0.98322 D17 1.13868 0.00000 -0.00028 0.00060 0.00032 1.13900 D18 -3.05454 -0.00001 -0.00019 0.00028 0.00009 -3.05444 D19 -3.13795 0.00000 0.00035 0.00016 0.00051 -3.13744 D20 1.03311 0.00000 0.00040 -0.00010 0.00030 1.03340 D21 -1.05215 0.00000 0.00021 0.00010 0.00031 -1.05184 D22 -1.03299 0.00000 0.00029 0.00018 0.00048 -1.03251 D23 3.13807 0.00000 0.00034 -0.00008 0.00026 3.13833 D24 1.05281 0.00000 0.00016 0.00012 0.00028 1.05309 D25 1.05611 0.00000 0.00029 0.00019 0.00048 1.05659 D26 -1.05602 0.00000 0.00035 -0.00008 0.00027 -1.05575 D27 -3.14128 0.00000 0.00016 0.00012 0.00028 -3.14100 D28 1.07361 -0.00002 0.00045 -0.00100 -0.00055 1.07306 D29 3.13222 0.00001 0.00044 -0.00004 0.00040 3.13262 D30 -1.03892 -0.00001 0.00060 -0.00044 0.00015 -1.03877 D31 -3.13174 -0.00002 0.00044 -0.00088 -0.00045 -3.13219 D32 -1.07313 0.00001 0.00043 0.00008 0.00050 -1.07263 D33 1.03891 -0.00001 0.00058 -0.00033 0.00025 1.03916 D34 -1.02892 -0.00002 0.00065 -0.00109 -0.00044 -1.02936 D35 1.02968 0.00001 0.00064 -0.00013 0.00051 1.03019 D36 -3.14146 -0.00001 0.00079 -0.00053 0.00026 -3.14120 Item Value Threshold Converged? Maximum Force 0.000137 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.009987 0.001800 NO RMS Displacement 0.001484 0.001200 NO Predicted change in Energy=-2.435288D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.396862 -2.892504 1.309555 2 1 0 4.487307 -2.940078 1.315657 3 1 0 3.057681 -1.859789 1.266871 4 1 0 2.986124 -3.419665 2.170734 5 6 0 1.361340 -3.623309 0.051352 6 1 0 1.016217 -2.592675 0.008308 7 1 0 1.026167 -4.178934 -0.826392 8 1 0 1.039970 -4.122009 0.965838 9 6 0 3.458824 -4.997040 -0.055206 10 1 0 3.088817 -5.464064 -0.969559 11 1 0 4.548565 -4.938763 -0.066262 12 1 0 3.121228 -5.558627 0.816678 13 7 0 2.893754 -3.585161 0.037845 14 6 0 3.356774 -2.774873 -1.182957 15 1 0 4.452422 -2.781037 -1.159704 16 1 0 2.985364 -3.307762 -2.065650 17 8 0 2.770733 -1.492718 -0.979399 18 1 0 2.997639 -0.869247 -1.718079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091500 0.000000 3 H 1.087826 1.792550 0.000000 4 H 1.090062 1.792962 1.804246 0.000000 5 C 2.502100 3.440486 2.732227 2.678278 0.000000 6 H 2.729581 3.725361 2.507724 3.039824 1.087736 7 H 3.440548 4.254719 3.726558 3.660695 1.091556 8 H 2.680442 3.661075 3.046214 2.394280 1.090076 9 C 2.509080 2.677337 3.427995 2.768820 2.509568 10 H 3.449953 3.680827 4.241861 3.748540 2.723016 11 H 2.721483 2.430677 3.671520 3.122984 3.450023 12 H 2.725274 2.995322 3.726676 2.535129 2.725507 13 N 1.533016 2.142043 2.124685 2.141293 1.532949 14 C 2.495609 2.747448 2.632204 3.435169 2.495019 15 H 2.687726 2.480710 2.946569 3.694549 3.425036 16 H 3.425461 3.718100 3.634221 4.237863 2.686769 17 O 2.755132 3.210726 2.294082 3.699035 2.754679 18 H 3.663266 3.963711 3.145585 4.650552 3.659675 6 7 8 9 10 6 H 0.000000 7 H 1.792496 0.000000 8 H 1.804520 1.793187 0.000000 9 C 3.428022 2.679897 2.767502 0.000000 10 H 3.673795 2.434457 3.121642 1.091356 0.000000 11 H 4.241128 3.682720 3.747340 1.091355 1.795202 12 H 3.725776 2.998752 2.533329 1.090657 1.789032 13 N 2.123922 2.141811 2.141470 1.523602 2.140838 14 C 2.632587 2.744131 3.435066 2.494045 2.710919 15 H 3.634176 3.715432 4.238038 2.667924 3.015660 16 H 2.947913 2.476520 3.692896 2.668279 2.421106 17 O 2.294296 3.206661 3.700360 3.688885 3.984076 18 H 3.142713 3.954217 4.649338 4.473982 4.656279 11 12 13 14 15 11 H 0.000000 12 H 1.789163 0.000000 13 N 2.140438 2.133751 0.000000 14 C 2.711050 3.435594 1.536656 0.000000 15 H 2.420875 3.659668 2.123720 1.095913 0.000000 16 H 3.016839 3.659600 2.123685 1.095930 1.802898 17 O 3.983683 4.458739 2.329858 1.424360 2.126113 18 H 4.657771 5.332031 3.235776 2.011652 2.466398 16 17 18 16 H 0.000000 17 O 2.126122 0.000000 18 H 2.463191 0.992900 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): 4.5033888 2.6996349 2.6965701 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 283.7540121746 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=5831638. SCF Done: E(RB3LYP) = -287.806332029 A.U. after 8 cycles Convg = 0.3600D-08 -V/T = 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015561 -0.000026463 -0.000026985 2 1 0.000007793 -0.000004977 -0.000008460 3 1 -0.000013777 0.000008477 -0.000013234 4 1 -0.000000359 -0.000001406 0.000000134 5 6 0.000002807 0.000000268 -0.000003600 6 1 -0.000005666 0.000010498 0.000006459 7 1 0.000008822 0.000005865 0.000005909 8 1 -0.000002148 0.000006272 0.000003042 9 6 -0.000004768 -0.000000184 0.000020296 10 1 -0.000000534 0.000002342 0.000008075 11 1 -0.000005906 -0.000008479 -0.000004221 12 1 -0.000000528 0.000007857 -0.000006804 13 7 0.000002577 -0.000019559 0.000053711 14 6 0.000037753 -0.000031840 -0.000032016 15 1 -0.000021250 -0.000027052 -0.000048502 16 1 0.000052297 0.000002892 -0.000002801 17 8 -0.000076806 0.000030826 0.000119053 18 1 0.000035256 0.000044665 -0.000070058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000119053 RMS 0.000029061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000090268 RMS 0.000021057 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 55 56 54 57 59 58 60 61 62 63 64 65 DE= -1.03D-07 DEPred=-2.44D-07 R= 4.23D-01 Trust test= 4.23D-01 RLast= 1.11D-02 DXMaxT set to 6.31D-02 ITU= 0 0 0 1 0 0 0 1 0 -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 --- 0.00030 0.00058 0.00218 0.00257 0.00793 Eigenvalues --- 0.02240 0.04516 0.04747 0.05605 0.05724 Eigenvalues --- 0.05843 0.05927 0.05994 0.06055 0.06079 Eigenvalues --- 0.07071 0.07716 0.11424 0.12207 0.13985 Eigenvalues --- 0.14871 0.15297 0.15567 0.15743 0.15948 Eigenvalues --- 0.16025 0.16087 0.16757 0.16800 0.18205 Eigenvalues --- 0.18832 0.22028 0.28650 0.29117 0.32159 Eigenvalues --- 0.34077 0.34499 0.34724 0.34759 0.34807 Eigenvalues --- 0.34820 0.34910 0.34981 0.35082 0.36466 Eigenvalues --- 0.37174 0.41295 0.46847 En-DIIS/RFO-DIIS IScMMF= 0 using points: 65 64 63 62 61 RFO step: Lambda=-8.12151571D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.65820 0.50185 -0.53147 0.49024 -0.11882 Iteration 1 RMS(Cart)= 0.00044025 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06264 0.00001 0.00002 0.00002 0.00003 2.06267 R2 2.05569 0.00002 0.00004 -0.00001 0.00003 2.05573 R3 2.05992 0.00000 0.00000 0.00002 0.00001 2.05993 R4 2.89698 -0.00006 -0.00013 -0.00013 -0.00026 2.89672 R5 2.05552 0.00001 0.00001 0.00000 0.00001 2.05553 R6 2.06274 -0.00001 -0.00001 -0.00003 -0.00005 2.06270 R7 2.05994 0.00000 0.00000 0.00002 0.00002 2.05997 R8 2.89685 -0.00001 0.00000 0.00003 0.00004 2.89689 R9 2.06236 -0.00001 -0.00003 0.00001 -0.00002 2.06235 R10 2.06236 0.00000 -0.00001 0.00001 0.00000 2.06236 R11 2.06104 -0.00001 -0.00003 -0.00001 -0.00004 2.06100 R12 2.87919 -0.00001 -0.00001 0.00006 0.00004 2.87923 R13 2.90386 0.00005 0.00003 0.00007 0.00010 2.90396 R14 2.07097 -0.00002 -0.00006 0.00004 -0.00002 2.07095 R15 2.07101 -0.00002 -0.00006 0.00005 -0.00001 2.07100 R16 2.69165 0.00009 0.00030 -0.00008 0.00022 2.69187 R17 1.87631 0.00009 0.00015 0.00003 0.00018 1.87649 A1 1.93167 0.00001 0.00006 -0.00001 0.00006 1.93173 A2 1.92938 0.00001 0.00000 -0.00002 -0.00002 1.92935 A3 1.88895 -0.00001 0.00003 -0.00004 -0.00001 1.88893 A4 1.95263 0.00001 -0.00003 0.00004 0.00001 1.95263 A5 1.86927 -0.00003 -0.00009 0.00000 -0.00010 1.86917 A6 1.88936 0.00000 0.00003 0.00004 0.00007 1.88942 A7 1.93163 0.00000 0.00007 -0.00003 0.00004 1.93167 A8 1.95318 -0.00001 -0.00008 -0.00005 -0.00013 1.95305 A9 1.86842 0.00001 -0.00002 0.00019 0.00018 1.86859 A10 1.92964 0.00000 -0.00001 0.00003 0.00002 1.92966 A11 1.88866 -0.00001 0.00001 -0.00011 -0.00010 1.88855 A12 1.88966 0.00000 0.00003 -0.00003 0.00000 1.88966 A13 1.93146 0.00000 -0.00008 0.00004 -0.00003 1.93143 A14 1.92247 0.00000 -0.00006 0.00006 -0.00001 1.92246 A15 1.89861 0.00000 0.00007 -0.00003 0.00003 1.89865 A16 1.92268 0.00000 -0.00006 0.00006 0.00000 1.92268 A17 1.89807 0.00001 0.00010 -0.00001 0.00010 1.89817 A18 1.88970 -0.00001 0.00004 -0.00013 -0.00009 1.88962 A19 1.90922 0.00000 -0.00004 -0.00014 -0.00018 1.90904 A20 1.92585 0.00000 0.00001 -0.00003 -0.00002 1.92583 A21 1.89853 -0.00001 -0.00012 0.00015 0.00003 1.89856 A22 1.92647 0.00000 0.00002 -0.00007 -0.00004 1.92643 A23 1.89793 0.00000 -0.00003 0.00000 -0.00003 1.89790 A24 1.90537 0.00001 0.00015 0.00009 0.00025 1.90562 A25 1.85607 0.00004 0.00009 0.00027 0.00036 1.85643 A26 1.85601 0.00004 0.00014 0.00009 0.00023 1.85624 A27 1.81023 -0.00007 -0.00011 -0.00002 -0.00013 1.81009 A28 1.93176 -0.00005 -0.00041 -0.00013 -0.00053 1.93122 A29 1.99695 0.00001 0.00010 0.00002 0.00012 1.99707 A30 1.99694 0.00003 0.00021 -0.00017 0.00005 1.99699 A31 4.01387 0.00000 0.00097 -0.00069 0.00027 4.01415 A32 2.13563 -0.00002 0.00093 -0.00042 0.00051 2.13613 D1 3.07083 0.00001 0.00037 -0.00017 0.00019 3.07102 D2 0.94823 0.00001 0.00036 0.00002 0.00037 0.94860 D3 -1.14151 0.00000 0.00024 -0.00017 0.00007 -1.14144 D4 -1.12916 0.00000 0.00041 -0.00021 0.00020 -1.12896 D5 3.03143 0.00001 0.00040 -0.00001 0.00038 3.03181 D6 0.94169 0.00000 0.00028 -0.00020 0.00007 0.94176 D7 0.97911 0.00000 0.00034 -0.00014 0.00019 0.97931 D8 -1.14348 0.00000 0.00033 0.00005 0.00037 -1.14311 D9 3.04997 -0.00001 0.00021 -0.00014 0.00006 3.05003 D10 1.12540 -0.00001 -0.00033 0.00096 0.00063 1.12603 D11 -3.03556 -0.00001 -0.00032 0.00079 0.00047 -3.03509 D12 -0.94582 0.00001 -0.00014 0.00086 0.00072 -0.94510 D13 -3.07526 0.00000 -0.00025 0.00097 0.00072 -3.07454 D14 -0.95304 -0.00001 -0.00024 0.00080 0.00056 -0.95249 D15 1.13670 0.00001 -0.00006 0.00087 0.00081 1.13751 D16 -0.98322 -0.00001 -0.00024 0.00092 0.00068 -0.98254 D17 1.13900 -0.00001 -0.00023 0.00075 0.00052 1.13952 D18 -3.05444 0.00001 -0.00005 0.00082 0.00077 -3.05367 D19 -3.13744 0.00000 -0.00030 -0.00031 -0.00062 -3.13806 D20 1.03340 0.00000 -0.00028 -0.00008 -0.00036 1.03305 D21 -1.05184 -0.00001 -0.00035 -0.00009 -0.00044 -1.05228 D22 -1.03251 0.00000 -0.00030 -0.00029 -0.00058 -1.03309 D23 3.13833 0.00000 -0.00027 -0.00005 -0.00032 3.13801 D24 1.05309 0.00000 -0.00034 -0.00006 -0.00041 1.05268 D25 1.05659 0.00000 -0.00029 -0.00029 -0.00058 1.05601 D26 -1.05575 0.00000 -0.00026 -0.00005 -0.00031 -1.05607 D27 -3.14100 0.00000 -0.00034 -0.00006 -0.00040 -3.14140 D28 1.07306 0.00002 0.00048 0.00022 0.00070 1.07376 D29 3.13262 0.00000 0.00012 0.00025 0.00037 3.13299 D30 -1.03877 0.00002 0.00038 0.00008 0.00046 -1.03830 D31 -3.13219 0.00001 0.00035 0.00013 0.00048 -3.13171 D32 -1.07263 -0.00001 -0.00001 0.00016 0.00015 -1.07248 D33 1.03916 0.00000 0.00025 0.00000 0.00025 1.03941 D34 -1.02936 0.00001 0.00045 0.00011 0.00056 -1.02881 D35 1.03019 -0.00001 0.00009 0.00014 0.00023 1.03042 D36 -3.14120 0.00001 0.00035 -0.00003 0.00032 -3.14087 Item Value Threshold Converged? Maximum Force 0.000090 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.001386 0.001800 YES RMS Displacement 0.000440 0.001200 YES Predicted change in Energy=-8.835078D-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) 1.533 -DE/DX = -0.0001 ! ! R5 R(5,6) 1.0877 -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) 1.5329 -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) 1.0907 -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) 1.4244 -DE/DX = 0.0001 ! ! R17 R(17,18) 0.9929 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 110.6766 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.5451 -DE/DX = 0.0 ! ! A3 A(2,1,13) 108.2286 -DE/DX = 0.0 ! ! A4 A(3,1,4) 111.8773 -DE/DX = 0.0 ! ! A5 A(3,1,13) 107.1012 -DE/DX = 0.0 ! ! A6 A(4,1,13) 108.2521 -DE/DX = 0.0 ! ! A7 A(6,5,7) 110.6741 -DE/DX = 0.0 ! ! A8 A(6,5,8) 111.909 -DE/DX = 0.0 ! ! A9 A(6,5,13) 107.0524 -DE/DX = 0.0 ! ! A10 A(7,5,8) 110.5605 -DE/DX = 0.0 ! ! A11 A(7,5,13) 108.212 -DE/DX = 0.0 ! ! A12 A(8,5,13) 108.2696 -DE/DX = 0.0 ! ! A13 A(10,9,11) 110.6646 -DE/DX = 0.0 ! ! A14 A(10,9,12) 110.1495 -DE/DX = 0.0 ! ! A15 A(10,9,13) 108.7826 -DE/DX = 0.0 ! ! A16 A(11,9,12) 110.1617 -DE/DX = 0.0 ! ! A17 A(11,9,13) 108.7515 -DE/DX = 0.0 ! ! A18 A(12,9,13) 108.272 -DE/DX = 0.0 ! ! A19 A(1,13,5) 109.3903 -DE/DX = 0.0 ! ! A20 A(1,13,9) 110.3432 -DE/DX = 0.0 ! ! A21 A(1,13,14) 108.7779 -DE/DX = 0.0 ! ! A22 A(5,13,9) 110.3788 -DE/DX = 0.0 ! ! A23 A(5,13,14) 108.7436 -DE/DX = 0.0 ! ! A24 A(9,13,14) 109.1698 -DE/DX = 0.0 ! ! A25 A(13,14,15) 106.345 -DE/DX = 0.0 ! ! A26 A(13,14,16) 106.3414 -DE/DX = 0.0 ! ! A27 A(13,14,17) 103.7184 -DE/DX = -0.0001 ! ! A28 A(15,14,16) 110.6815 -DE/DX = -0.0001 ! ! A29 A(15,14,17) 114.4169 -DE/DX = 0.0 ! ! A30 A(16,14,17) 114.4164 -DE/DX = 0.0 ! ! A31 L(14,17,18,3,-1) 229.9779 -DE/DX = 0.0 ! ! A32 L(14,17,18,3,-2) 122.3624 -DE/DX = 0.0 ! ! D1 D(2,1,13,5) 175.9453 -DE/DX = 0.0 ! ! D2 D(2,1,13,9) 54.3295 -DE/DX = 0.0 ! ! D3 D(2,1,13,14) -65.4036 -DE/DX = 0.0 ! ! D4 D(3,1,13,5) -64.6963 -DE/DX = 0.0 ! ! D5 D(3,1,13,9) 173.6879 -DE/DX = 0.0 ! ! D6 D(3,1,13,14) 53.9548 -DE/DX = 0.0 ! ! D7 D(4,1,13,5) 56.0991 -DE/DX = 0.0 ! ! D8 D(4,1,13,9) -65.5167 -DE/DX = 0.0 ! ! D9 D(4,1,13,14) 174.7502 -DE/DX = 0.0 ! ! D10 D(6,5,13,1) 64.4808 -DE/DX = 0.0 ! ! D11 D(6,5,13,9) -173.9249 -DE/DX = 0.0 ! ! D12 D(6,5,13,14) -54.1916 -DE/DX = 0.0 ! ! D13 D(7,5,13,1) -176.1995 -DE/DX = 0.0 ! ! D14 D(7,5,13,9) -54.6052 -DE/DX = 0.0 ! ! D15 D(7,5,13,14) 65.1281 -DE/DX = 0.0 ! ! D16 D(8,5,13,1) -56.3344 -DE/DX = 0.0 ! ! D17 D(8,5,13,9) 65.2599 -DE/DX = 0.0 ! ! D18 D(8,5,13,14) -175.0068 -DE/DX = 0.0 ! ! D19 D(10,9,13,1) -179.762 -DE/DX = 0.0 ! ! D20 D(10,9,13,5) 59.2097 -DE/DX = 0.0 ! ! D21 D(10,9,13,14) -60.266 -DE/DX = 0.0 ! ! D22 D(11,9,13,1) -59.1585 -DE/DX = 0.0 ! ! D23 D(11,9,13,5) 179.8133 -DE/DX = 0.0 ! ! D24 D(11,9,13,14) 60.3376 -DE/DX = 0.0 ! ! D25 D(12,9,13,1) 60.5382 -DE/DX = 0.0 ! ! D26 D(12,9,13,5) -60.4901 -DE/DX = 0.0 ! ! D27 D(12,9,13,14) -179.9658 -DE/DX = 0.0 ! ! D28 D(1,13,14,15) 61.4821 -DE/DX = 0.0 ! ! D29 D(1,13,14,16) 179.486 -DE/DX = 0.0 ! ! D30 D(1,13,14,17) -59.5171 -DE/DX = 0.0 ! ! D31 D(5,13,14,15) -179.4611 -DE/DX = 0.0 ! ! D32 D(5,13,14,16) -61.4572 -DE/DX = 0.0 ! ! D33 D(5,13,14,17) 59.5398 -DE/DX = 0.0 ! ! D34 D(9,13,14,15) -58.9781 -DE/DX = 0.0 ! ! D35 D(9,13,14,16) 59.0258 -DE/DX = 0.0 ! ! D36 D(9,13,14,17) -179.9773 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.396862 -2.892504 1.309555 2 1 0 4.487307 -2.940078 1.315657 3 1 0 3.057681 -1.859789 1.266871 4 1 0 2.986124 -3.419665 2.170734 5 6 0 1.361340 -3.623309 0.051352 6 1 0 1.016217 -2.592675 0.008308 7 1 0 1.026167 -4.178934 -0.826392 8 1 0 1.039970 -4.122009 0.965838 9 6 0 3.458824 -4.997040 -0.055206 10 1 0 3.088817 -5.464064 -0.969559 11 1 0 4.548565 -4.938763 -0.066262 12 1 0 3.121228 -5.558627 0.816678 13 7 0 2.893754 -3.585161 0.037845 14 6 0 3.356774 -2.774873 -1.182957 15 1 0 4.452422 -2.781037 -1.159704 16 1 0 2.985364 -3.307762 -2.065650 17 8 0 2.770733 -1.492718 -0.979399 18 1 0 2.997639 -0.869247 -1.718079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091500 0.000000 3 H 1.087826 1.792550 0.000000 4 H 1.090062 1.792962 1.804246 0.000000 5 C 2.502100 3.440486 2.732227 2.678278 0.000000 6 H 2.729581 3.725361 2.507724 3.039824 1.087736 7 H 3.440548 4.254719 3.726558 3.660695 1.091556 8 H 2.680442 3.661075 3.046214 2.394280 1.090076 9 C 2.509080 2.677337 3.427995 2.768820 2.509568 10 H 3.449953 3.680827 4.241861 3.748540 2.723016 11 H 2.721483 2.430677 3.671520 3.122984 3.450023 12 H 2.725274 2.995322 3.726676 2.535129 2.725507 13 N 1.533016 2.142043 2.124685 2.141293 1.532949 14 C 2.495609 2.747448 2.632204 3.435169 2.495019 15 H 2.687726 2.480710 2.946569 3.694549 3.425036 16 H 3.425461 3.718100 3.634221 4.237863 2.686769 17 O 2.755132 3.210726 2.294082 3.699035 2.754679 18 H 3.663266 3.963711 3.145585 4.650552 3.659675 6 7 8 9 10 6 H 0.000000 7 H 1.792496 0.000000 8 H 1.804520 1.793187 0.000000 9 C 3.428022 2.679897 2.767502 0.000000 10 H 3.673795 2.434457 3.121642 1.091356 0.000000 11 H 4.241128 3.682720 3.747340 1.091355 1.795202 12 H 3.725776 2.998752 2.533329 1.090657 1.789032 13 N 2.123922 2.141811 2.141470 1.523602 2.140838 14 C 2.632587 2.744131 3.435066 2.494045 2.710919 15 H 3.634176 3.715432 4.238038 2.667924 3.015660 16 H 2.947913 2.476520 3.692896 2.668279 2.421106 17 O 2.294296 3.206661 3.700360 3.688885 3.984076 18 H 3.142713 3.954217 4.649338 4.473982 4.656279 11 12 13 14 15 11 H 0.000000 12 H 1.789163 0.000000 13 N 2.140438 2.133751 0.000000 14 C 2.711050 3.435594 1.536656 0.000000 15 H 2.420875 3.659668 2.123720 1.095913 0.000000 16 H 3.016839 3.659600 2.123685 1.095930 1.802898 17 O 3.983683 4.458739 2.329858 1.424360 2.126113 18 H 4.657771 5.332031 3.235776 2.011652 2.466398 16 17 18 16 H 0.000000 17 O 2.126122 0.000000 18 H 2.463191 0.992900 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): 4.5033888 2.6996349 2.6965701 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.22800 -14.56359 -10.41082 -10.35029 -10.33871 Alpha occ. eigenvalues -- -10.33821 -1.22913 -1.16766 -0.92054 -0.91375 Alpha occ. eigenvalues -- -0.90677 -0.79586 -0.72660 -0.69826 -0.69460 Alpha occ. eigenvalues -- -0.65610 -0.63887 -0.60225 -0.58803 -0.57875 Alpha occ. eigenvalues -- -0.57462 -0.56964 -0.56926 -0.52190 -0.45243 Alpha virt. eigenvalues -- -0.11007 -0.08395 -0.05563 -0.05448 -0.05163 Alpha virt. eigenvalues -- -0.03390 -0.00647 -0.00008 0.00080 0.01081 Alpha virt. eigenvalues -- 0.01149 0.01940 0.03233 0.04154 0.05460 Alpha virt. eigenvalues -- 0.06865 0.07085 0.45022 0.45380 0.45417 Alpha virt. eigenvalues -- 0.46164 0.48730 0.51022 0.57779 0.59478 Alpha virt. eigenvalues -- 0.60445 0.72924 0.77702 0.78495 0.79735 Alpha virt. eigenvalues -- 0.82790 0.84522 0.85239 0.86189 0.90372 Alpha virt. eigenvalues -- 0.90859 0.92167 0.93423 0.95379 0.98637 Alpha virt. eigenvalues -- 0.99765 1.20765 1.25059 1.26442 1.27898 Alpha virt. eigenvalues -- 1.47584 1.47616 1.69988 1.77740 1.79124 Alpha virt. eigenvalues -- 1.80523 2.55815 2.85958 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.372822 0.358947 0.347010 0.359661 -0.061397 -0.000998 2 H 0.358947 0.445204 -0.019419 -0.021456 0.002735 0.000000 3 H 0.347010 -0.019419 0.404567 -0.017103 -0.000986 0.002408 4 H 0.359661 -0.021456 -0.017103 0.436738 -0.001589 -0.000201 5 C -0.061397 0.002735 -0.000986 -0.001589 5.372787 0.347035 6 H -0.000998 0.000000 0.002408 -0.000201 0.347035 0.404658 7 H 0.002738 -0.000082 -0.000001 0.000020 0.358964 -0.019448 8 H -0.001584 0.000019 -0.000196 0.002764 0.359637 -0.017069 9 C -0.059512 -0.001473 0.002547 -0.000904 -0.059370 0.002551 10 H 0.002817 0.000002 -0.000071 -0.000025 -0.001135 -0.000022 11 H -0.001154 0.002747 -0.000022 -0.000172 0.002815 -0.000071 12 H -0.000966 -0.000225 -0.000005 0.002063 -0.000978 -0.000005 13 N 0.178122 -0.025532 -0.026507 -0.024715 0.177977 -0.026570 14 C -0.059508 -0.000920 -0.003970 0.002885 -0.059663 -0.003941 15 H -0.003689 0.003207 -0.000331 -0.000094 0.003278 0.000396 16 H 0.003270 -0.000076 0.000397 -0.000043 -0.003716 -0.000325 17 O -0.006486 -0.000268 0.019847 0.000146 -0.006437 0.019848 18 H 0.000287 -0.000014 -0.000462 -0.000001 0.000288 -0.000463 7 8 9 10 11 12 1 C 0.002738 -0.001584 -0.059512 0.002817 -0.001154 -0.000966 2 H -0.000082 0.000019 -0.001473 0.000002 0.002747 -0.000225 3 H -0.000001 -0.000196 0.002547 -0.000071 -0.000022 -0.000005 4 H 0.000020 0.002764 -0.000904 -0.000025 -0.000172 0.002063 5 C 0.358964 0.359637 -0.059370 -0.001135 0.002815 -0.000978 6 H -0.019448 -0.017069 0.002551 -0.000022 -0.000071 -0.000005 7 H 0.445287 -0.021440 -0.001465 0.002723 0.000001 -0.000222 8 H -0.021440 0.436721 -0.000910 -0.000173 -0.000025 0.002074 9 C -0.001465 -0.000910 5.339013 0.358915 0.358907 0.362135 10 H 0.002723 -0.000173 0.358915 0.436538 -0.020724 -0.020150 11 H 0.000001 -0.000025 0.358907 -0.020724 0.436539 -0.020141 12 H -0.000222 0.002074 0.362135 -0.020150 -0.020141 0.422781 13 N -0.025534 -0.024710 0.185293 -0.025597 -0.025629 -0.023695 14 C -0.000941 0.002891 -0.061142 -0.001427 -0.001421 0.002643 15 H -0.000077 -0.000043 0.000745 -0.000423 0.003367 -0.000067 16 H 0.003240 -0.000094 0.000727 0.003363 -0.000423 -0.000066 17 O -0.000277 0.000148 0.001081 -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 0.178122 -0.059508 -0.003689 0.003270 -0.006486 0.000287 2 H -0.025532 -0.000920 0.003207 -0.000076 -0.000268 -0.000014 3 H -0.026507 -0.003970 -0.000331 0.000397 0.019847 -0.000462 4 H -0.024715 0.002885 -0.000094 -0.000043 0.000146 -0.000001 5 C 0.177977 -0.059663 0.003278 -0.003716 -0.006437 0.000288 6 H -0.026570 -0.003941 0.000396 -0.000325 0.019848 -0.000463 7 H -0.025534 -0.000941 -0.000077 0.003240 -0.000277 -0.000014 8 H -0.024710 0.002891 -0.000043 -0.000094 0.000148 -0.000002 9 C 0.185293 -0.061142 0.000745 0.000727 0.001081 -0.000083 10 H -0.025597 -0.001427 -0.000423 0.003363 -0.000003 -0.000001 11 H -0.025629 -0.001421 0.003367 -0.000423 -0.000003 -0.000001 12 H -0.023695 0.002643 -0.000067 -0.000066 -0.000018 0.000001 13 N 7.173116 0.160648 -0.031695 -0.031554 -0.038665 0.003032 14 C 0.160648 5.075003 0.332773 0.332684 0.259583 -0.033316 15 H -0.031695 0.332773 0.520808 -0.042991 -0.032568 -0.000958 16 H -0.031554 0.332684 -0.042991 0.520843 -0.032512 -0.001028 17 O -0.038665 0.259583 -0.032568 -0.032512 8.107626 0.258210 18 H 0.003032 -0.033316 -0.000958 -0.001028 0.258210 0.370920 Mulliken atomic charges: 1 1 C -0.430379 2 H 0.256602 3 H 0.292295 4 H 0.262027 5 C -0.430244 6 H 0.292216 7 H 0.256526 8 H 0.261993 9 C -0.427053 10 H 0.265394 11 H 0.265411 12 H 0.274841 13 N -0.547786 14 C 0.057137 15 H 0.248361 16 H 0.248304 17 O -0.549250 18 H 0.403605 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.380544 5 C 0.380492 9 C 0.378593 13 N -0.547786 14 C 0.553802 17 O -0.145645 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 3942.7966 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 14.7610 Y= -16.6697 Z= -1.5500 Tot= 22.3197 Quadrupole moment (field-independent basis, Debye-Ang): XX= 13.8049 YY= 29.9509 ZZ= -26.8258 XY= -49.6879 XZ= -5.6856 YZ= 0.6992 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.1616 YY= 24.3076 ZZ= -32.4692 XY= -49.6879 XZ= -5.6856 YZ= 0.6992 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -133.8600 YYY= 80.3901 ZZZ= 4.2784 XYY= 91.0476 XXY= -46.8692 XXZ= -15.4539 XZZ= -75.2499 YZZ= 98.0794 YYZ= 3.6916 XYZ= 4.1596 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1324.5767 YYYY= -1446.4446 ZZZZ= -192.6321 XXXY= 438.6424 XXXZ= -31.0358 YYYX= 209.8665 YYYZ= -9.8028 ZZZX= 8.1701 ZZZY= -7.0072 XXYY= -131.7971 XXZZ= -278.9062 YYZZ= -410.5184 XXYZ= 13.5543 YYXZ= 4.7317 ZZXY= 284.3220 N-N= 2.837540121746D+02 E-N=-1.226154581158D+03 KE= 2.850840866661D+02 1\1\GINC-CX1-15-37-1\FOpt\RB3LYP\3-21G\C4H12N1O1(1+)\SCAN-USER-1\21-Ja n-2013\0\\# opt b3lyp/3-21g nosymm geom=connectivity\\CO1\\1,1\C,3.396 8622718,-2.8925036493,1.3095553733\H,4.4873074524,-2.9400779566,1.3156 568568\H,3.0576810911,-1.8597888581,1.2668714397\H,2.9861236614,-3.419 6651818,2.1707344264\C,1.3613396286,-3.6233092276,0.0513523066\H,1.016 2174606,-2.5926749033,0.0083078383\H,1.02616696,-4.1789338757,-0.82639 22568\H,1.0399695974,-4.12200937,0.9658382411\C,3.45882395,-4.99703991 15,-0.0552055611\H,3.088817202,-5.4640636456,-0.9695587537\H,4.5485652 819,-4.9387626242,-0.0662615625\H,3.1212281203,-5.5586272352,0.8166781 402\N,2.8937539317,-3.5851611927,0.0378451454\C,3.3567738836,-2.774873 4903,-1.1829571495\H,4.4524223643,-2.7810373728,-1.1597036095\H,2.9853 637397,-3.30776208,-2.0656504957\O,2.7707326356,-1.4927181442,-0.97939 9092\H,2.9976392676,-0.869247341,-1.7180788771\\Version=EM64L-G09RevC. 01\HF=-287.806332\RMSD=3.600e-09\RMSF=2.906e-05\Dipole=0.3726858,-0.45 20888,-0.3469059\Quadrupole=6.0679503,18.0720767,-24.1400271,-36.94173 92,-4.2270796,0.5198595\PG=C01 [X(C4H12N1O1)]\\@ Make no judgements where you have no compassion. -- Anne McCaffrey Job cpu time: 0 days 0 hours 24 minutes 15.4 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 21 15:35:25 2013.