Entering Link 1 = C:\G09W\l1.exe PID= 5252. 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. 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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: EM64W-G09RevC.01 23-Sep-2011 05-Dec-2012 ****************************************** %chk=H:\New folder\part 2\NCH3CH2OH_opt.chk ----------------------------------------- # opt rb3lyp/6-31g(d,p) geom=connectivity ----------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,116=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,116=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------------- N(CH3)3(CH2OH)+ optimisation ---------------------------- Charge = 1 Multiplicity = 1 Symbolic Z-Matrix: C -2.30236 0.40172 1.2574 H -2.65741 1.4111 1.25643 H -2.66063 -0.10154 2.13105 H -1.23236 0.40002 1.25838 C -4.3557 -0.32421 0. H -4.71235 0.6846 0.00038 H -4.71237 -0.82829 -0.87384 H -4.71237 -0.82894 0.87346 C -2.30238 -1.77616 0. H -2.65926 -2.28064 -0.87352 H -1.23238 -1.77618 -0.00025 H -2.65885 -2.28049 0.87378 C -2.30236 0.40172 -1.2574 H -1.23236 0.40188 -1.25731 H -2.65887 -0.10279 -2.13106 N -2.8157 -0.32423 0. H -3.25275 3.08859 -1.25767 O -2.85592 1.96671 -1.25756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.07 estimate D2E/DX2 ! ! R4 R(1,16) 1.54 estimate D2E/DX2 ! ! R5 R(5,6) 1.07 estimate D2E/DX2 ! ! R6 R(5,7) 1.07 estimate D2E/DX2 ! ! R7 R(5,8) 1.07 estimate D2E/DX2 ! ! R8 R(5,16) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.07 estimate D2E/DX2 ! ! R12 R(9,16) 1.54 estimate D2E/DX2 ! ! R13 R(13,14) 1.07 estimate D2E/DX2 ! ! R14 R(13,15) 1.07 estimate D2E/DX2 ! ! R15 R(13,16) 1.54 estimate D2E/DX2 ! ! R16 R(13,18) 1.66 estimate D2E/DX2 ! ! R17 R(17,18) 1.19 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4713 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,16) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,16) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,16) 109.4712 estimate D2E/DX2 ! ! A7 A(6,5,7) 109.4713 estimate D2E/DX2 ! ! A8 A(6,5,8) 109.4712 estimate D2E/DX2 ! ! A9 A(6,5,16) 109.4712 estimate D2E/DX2 ! ! A10 A(7,5,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,5,16) 109.4712 estimate D2E/DX2 ! ! A12 A(8,5,16) 109.4712 estimate D2E/DX2 ! ! A13 A(10,9,11) 109.4713 estimate D2E/DX2 ! ! A14 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A15 A(10,9,16) 109.4712 estimate D2E/DX2 ! ! A16 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A17 A(11,9,16) 109.4712 estimate D2E/DX2 ! ! A18 A(12,9,16) 109.4712 estimate D2E/DX2 ! ! A19 A(14,13,15) 109.4713 estimate D2E/DX2 ! ! A20 A(14,13,16) 109.4712 estimate D2E/DX2 ! ! A21 A(14,13,18) 109.4712 estimate D2E/DX2 ! ! A22 A(15,13,16) 109.4712 estimate D2E/DX2 ! ! A23 A(15,13,18) 109.4712 estimate D2E/DX2 ! ! A24 A(16,13,18) 109.4712 estimate D2E/DX2 ! ! A25 A(1,16,5) 109.4712 estimate D2E/DX2 ! ! A26 A(1,16,9) 109.4712 estimate D2E/DX2 ! ! A27 A(1,16,13) 109.4713 estimate D2E/DX2 ! ! A28 A(5,16,9) 109.4712 estimate D2E/DX2 ! ! A29 A(5,16,13) 109.4712 estimate D2E/DX2 ! ! A30 A(9,16,13) 109.4712 estimate D2E/DX2 ! ! A31 L(13,18,17,2,-1) 180.0 estimate D2E/DX2 ! ! A32 L(13,18,17,2,-2) 180.0 estimate D2E/DX2 ! ! D1 D(2,1,16,5) -60.1111 estimate D2E/DX2 ! ! D2 D(2,1,16,9) 179.8889 estimate D2E/DX2 ! ! D3 D(2,1,16,13) 59.8889 estimate D2E/DX2 ! ! D4 D(3,1,16,5) 59.8889 estimate D2E/DX2 ! ! D5 D(3,1,16,9) -60.1111 estimate D2E/DX2 ! ! D6 D(3,1,16,13) 179.8889 estimate D2E/DX2 ! ! D7 D(4,1,16,5) 179.8889 estimate D2E/DX2 ! ! D8 D(4,1,16,9) 59.8889 estimate D2E/DX2 ! ! D9 D(4,1,16,13) -60.1111 estimate D2E/DX2 ! ! D10 D(6,5,16,1) 59.9786 estimate D2E/DX2 ! ! D11 D(6,5,16,9) 179.9786 estimate D2E/DX2 ! ! D12 D(6,5,16,13) -60.0214 estimate D2E/DX2 ! ! D13 D(7,5,16,1) 179.9786 estimate D2E/DX2 ! ! D14 D(7,5,16,9) -60.0214 estimate D2E/DX2 ! ! D15 D(7,5,16,13) 59.9786 estimate D2E/DX2 ! ! D16 D(8,5,16,1) -60.0214 estimate D2E/DX2 ! ! D17 D(8,5,16,9) 59.9786 estimate D2E/DX2 ! ! D18 D(8,5,16,13) 179.9786 estimate D2E/DX2 ! ! D19 D(10,9,16,1) 179.9855 estimate D2E/DX2 ! ! D20 D(10,9,16,5) 59.9856 estimate D2E/DX2 ! ! D21 D(10,9,16,13) -60.0144 estimate D2E/DX2 ! ! D22 D(11,9,16,1) -60.0144 estimate D2E/DX2 ! ! D23 D(11,9,16,5) 179.9856 estimate D2E/DX2 ! ! D24 D(11,9,16,13) 59.9856 estimate D2E/DX2 ! ! D25 D(12,9,16,1) 59.9856 estimate D2E/DX2 ! ! D26 D(12,9,16,5) -60.0144 estimate D2E/DX2 ! ! D27 D(12,9,16,13) 179.9856 estimate D2E/DX2 ! ! D28 D(14,13,16,1) 59.9888 estimate D2E/DX2 ! ! D29 D(14,13,16,5) 179.9888 estimate D2E/DX2 ! ! D30 D(14,13,16,9) -60.0112 estimate D2E/DX2 ! ! D31 D(15,13,16,1) 179.9888 estimate D2E/DX2 ! ! D32 D(15,13,16,5) -60.0112 estimate D2E/DX2 ! ! D33 D(15,13,16,9) 59.9888 estimate D2E/DX2 ! ! D34 D(18,13,16,1) -60.0112 estimate D2E/DX2 ! ! D35 D(18,13,16,5) 59.9888 estimate D2E/DX2 ! ! D36 D(18,13,16,9) 179.9888 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 -2.302357 0.401724 1.257405 2 1 0 -2.657414 1.411097 1.256427 3 1 0 -2.660626 -0.101544 2.131055 4 1 0 -1.232359 0.400018 1.258384 5 6 0 -4.355700 -0.324213 0.000000 6 1 0 -4.712354 0.684597 0.000377 7 1 0 -4.712372 -0.828285 -0.873840 8 1 0 -4.712373 -0.828938 0.873463 9 6 0 -2.302384 -1.776164 0.000000 10 1 0 -2.659265 -2.280636 -0.873524 11 1 0 -1.232384 -1.776177 -0.000254 12 1 0 -2.658849 -2.280490 0.873778 13 6 0 -2.302357 0.401724 -1.257405 14 1 0 -1.232357 0.401882 -1.257306 15 1 0 -2.658869 -0.102789 -2.131056 16 7 0 -2.815700 -0.324232 0.000000 17 1 0 -3.252753 3.088590 -1.257669 18 8 0 -2.855921 1.966706 -1.257559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 H 1.070000 1.747303 1.747303 0.000000 5 C 2.514809 2.733878 2.732078 3.444313 0.000000 6 H 2.732804 2.515600 3.060619 3.711324 1.070000 7 H 3.444314 3.711567 3.710418 4.262112 1.070000 8 H 2.733151 3.063866 2.514021 3.710659 1.070000 9 C 2.514809 3.444313 2.733877 2.732078 2.514810 10 H 3.444314 4.262111 3.711595 3.710390 2.732861 11 H 2.733094 3.710617 3.063780 2.513959 3.444314 12 H 2.732860 3.711366 2.515661 3.060705 2.733095 13 C 2.514810 2.732078 3.444314 2.733879 2.514809 14 H 2.732887 3.060745 3.711385 2.515690 3.444314 15 H 3.444314 3.710377 4.262111 3.711610 2.733068 16 N 1.540000 2.148263 2.148263 2.148263 1.540000 17 H 3.801065 3.080437 4.691590 4.200111 3.800717 18 O 3.013410 2.582292 3.974733 3.379413 3.013154 6 7 8 9 10 6 H 0.000000 7 H 1.747303 0.000000 8 H 1.747303 1.747303 0.000000 9 C 3.444314 2.733151 2.732805 0.000000 10 H 3.710995 2.514870 3.061804 1.070000 0.000000 11 H 4.262112 3.711060 3.710925 1.070000 1.747303 12 H 3.710990 3.062682 2.514749 1.070000 1.747303 13 C 2.733151 2.732804 3.444314 2.514809 2.733094 14 H 3.711074 3.710911 4.262112 2.733068 3.062557 15 H 3.062642 2.514719 3.710970 2.732886 2.514837 16 N 2.148263 2.148263 2.148263 1.540000 2.148263 17 H 3.080957 4.197586 4.692466 5.113782 5.415569 18 O 2.583127 3.377222 3.975335 3.987096 4.269200 11 12 13 14 15 11 H 0.000000 12 H 1.747303 0.000000 13 C 2.732860 3.444314 0.000000 14 H 2.514780 3.710999 1.070000 0.000000 15 H 3.061928 3.710985 1.070000 1.747303 0.000000 16 N 2.148263 2.148263 1.540000 2.148263 2.148263 17 H 5.415620 5.807134 2.850000 3.361607 3.361607 18 O 4.269175 4.756060 1.660000 2.254913 2.254913 16 17 18 16 N 0.000000 17 H 3.663346 0.000000 18 O 2.613708 1.190000 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.371875 0.888815 1.257540 2 1 0 0.547158 1.436791 1.258712 3 1 0 -1.194856 1.572629 1.256557 4 1 0 -0.420986 0.272871 2.131096 5 6 0 -0.371560 0.889174 -1.257270 6 1 0 0.546437 1.438884 -1.256887 7 1 0 -0.418126 0.273300 -2.131015 8 1 0 -1.195830 1.571434 -1.257464 9 6 0 -1.760907 -0.788311 -0.000278 10 1 0 -1.807961 -1.403967 -0.874151 11 1 0 -1.807954 -1.404595 0.873152 12 1 0 -2.584969 -0.105800 -0.000030 13 6 0 0.746598 -0.979848 0.000008 14 1 0 0.699546 -1.595811 0.873664 15 1 0 0.699547 -1.595824 -0.873639 16 7 0 -0.439436 0.002458 0.000000 17 1 0 3.192178 0.483587 -0.000003 18 8 0 2.171041 -0.127461 0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4585553 2.4045815 2.4017243 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 274.6292187544 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 150 RedAO= T NBF= 150 NBsUse= 150 1.00D-06 NBFU= 150 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.257224253 A.U. after 13 cycles Convg = 0.9281D-08 -V/T = 2.0115 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.27619 -14.65057 -10.49990 -10.41585 -10.40110 Alpha occ. eigenvalues -- -10.40109 -1.18148 -1.05493 -0.92345 -0.91625 Alpha occ. eigenvalues -- -0.90868 -0.80767 -0.70111 -0.69791 -0.68639 Alpha occ. eigenvalues -- -0.63096 -0.62487 -0.60106 -0.59101 -0.58260 Alpha occ. eigenvalues -- -0.58069 -0.57485 -0.57340 -0.41235 -0.40421 Alpha virt. eigenvalues -- -0.23233 -0.12074 -0.07428 -0.06553 -0.06470 Alpha virt. eigenvalues -- -0.06158 -0.02966 -0.02579 -0.02421 -0.01175 Alpha virt. eigenvalues -- -0.00244 -0.00207 0.00883 0.01281 0.03308 Alpha virt. eigenvalues -- 0.04451 0.05250 0.28736 0.28841 0.28963 Alpha virt. eigenvalues -- 0.29547 0.31345 0.36550 0.42808 0.44808 Alpha virt. eigenvalues -- 0.47056 0.53201 0.55108 0.55122 0.56194 Alpha virt. eigenvalues -- 0.60509 0.63333 0.65305 0.66478 0.67821 Alpha virt. eigenvalues -- 0.68553 0.70331 0.72360 0.73191 0.74318 Alpha virt. eigenvalues -- 0.75344 0.75924 0.76912 0.79234 0.79869 Alpha virt. eigenvalues -- 0.89320 0.89600 0.99468 1.04257 1.05362 Alpha virt. eigenvalues -- 1.21237 1.24949 1.26361 1.28063 1.28549 Alpha virt. eigenvalues -- 1.29212 1.46087 1.51486 1.56483 1.57137 Alpha virt. eigenvalues -- 1.58617 1.59583 1.60174 1.63446 1.63689 Alpha virt. eigenvalues -- 1.66115 1.66728 1.70069 1.70639 1.74275 Alpha virt. eigenvalues -- 1.83249 1.83834 1.85549 1.86156 1.89645 Alpha virt. eigenvalues -- 1.90104 1.91259 1.93985 1.94768 1.95447 Alpha virt. eigenvalues -- 1.96361 1.97522 2.10043 2.12414 2.13736 Alpha virt. eigenvalues -- 2.16151 2.22471 2.22887 2.25785 2.31480 Alpha virt. eigenvalues -- 2.36509 2.38989 2.42168 2.43235 2.46549 Alpha virt. eigenvalues -- 2.49264 2.51324 2.51457 2.53034 2.59258 Alpha virt. eigenvalues -- 2.71011 2.71071 2.72397 2.73085 2.75845 Alpha virt. eigenvalues -- 2.76446 2.77318 3.01237 3.07161 3.09275 Alpha virt. eigenvalues -- 3.10032 3.22683 3.25267 3.25841 3.26335 Alpha virt. eigenvalues -- 3.26957 3.27833 3.34912 3.35984 3.60559 Alpha virt. eigenvalues -- 3.93359 4.29765 4.32991 4.34011 4.34785 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.926811 0.381057 0.387815 0.391170 -0.039965 -0.003269 2 H 0.381057 0.477044 -0.022426 -0.022444 -0.003277 0.003352 3 H 0.387815 -0.022426 0.509396 -0.026275 -0.002825 -0.000295 4 H 0.391170 -0.022444 -0.026275 0.504686 0.003350 0.000061 5 C -0.039965 -0.003277 -0.002825 0.003350 4.926667 0.381122 6 H -0.003269 0.003352 -0.000295 0.000061 0.381122 0.477053 7 H 0.003350 0.000060 0.000036 -0.000173 0.391178 -0.022439 8 H -0.002833 -0.000292 0.002509 0.000036 0.387784 -0.022434 9 C -0.038676 0.003612 -0.002195 -0.002380 -0.038674 0.003612 10 H 0.003633 -0.000145 0.000041 -0.000011 -0.002701 -0.000004 11 H -0.002711 -0.000004 -0.000358 0.002850 0.003632 -0.000145 12 H -0.002618 -0.000035 0.002448 -0.000348 -0.002626 -0.000035 13 C -0.035384 -0.000638 0.003808 -0.002596 -0.035363 -0.000642 14 H -0.005689 -0.000433 -0.000079 0.003282 0.003980 0.000319 15 H 0.003976 0.000322 -0.000117 -0.000065 -0.005702 -0.000427 16 N 0.229655 -0.028700 -0.028258 -0.026754 0.229610 -0.028689 17 H 0.000009 0.000089 -0.000002 0.000007 0.000009 0.000089 18 O -0.004335 0.016546 0.000273 -0.000472 -0.004270 0.016488 7 8 9 10 11 12 1 C 0.003350 -0.002833 -0.038676 0.003633 -0.002711 -0.002618 2 H 0.000060 -0.000292 0.003612 -0.000145 -0.000004 -0.000035 3 H 0.000036 0.002509 -0.002195 0.000041 -0.000358 0.002448 4 H -0.000173 0.000036 -0.002380 -0.000011 0.002850 -0.000348 5 C 0.391178 0.387784 -0.038674 -0.002701 0.003632 -0.002626 6 H -0.022439 -0.022434 0.003612 -0.000004 -0.000145 -0.000035 7 H 0.504652 -0.026281 -0.002382 0.002845 -0.000011 -0.000345 8 H -0.026281 0.509466 -0.002192 -0.000361 0.000042 0.002451 9 C -0.002382 -0.002192 4.920967 0.390611 0.390608 0.393078 10 H 0.002845 -0.000361 0.390611 0.496109 -0.025332 -0.023175 11 H -0.000011 0.000042 0.390608 -0.025332 0.496115 -0.023174 12 H -0.000345 0.002451 0.393078 -0.023175 -0.023174 0.479169 13 C -0.002602 0.003811 -0.027856 -0.001834 -0.001829 0.002221 14 H -0.000065 -0.000117 -0.000015 -0.000564 0.003444 -0.000147 15 H 0.003287 -0.000080 -0.000008 0.003443 -0.000565 -0.000147 16 N -0.026736 -0.028265 0.218833 -0.028024 -0.028023 -0.022513 17 H 0.000007 -0.000002 -0.000022 0.000000 0.000000 0.000001 18 O -0.000477 0.000274 0.001321 -0.000006 -0.000006 -0.000033 13 14 15 16 17 18 1 C -0.035384 -0.005689 0.003976 0.229655 0.000009 -0.004335 2 H -0.000638 -0.000433 0.000322 -0.028700 0.000089 0.016546 3 H 0.003808 -0.000079 -0.000117 -0.028258 -0.000002 0.000273 4 H -0.002596 0.003282 -0.000065 -0.026754 0.000007 -0.000472 5 C -0.035363 0.003980 -0.005702 0.229610 0.000009 -0.004270 6 H -0.000642 0.000319 -0.000427 -0.028689 0.000089 0.016488 7 H -0.002602 -0.000065 0.003287 -0.026736 0.000007 -0.000477 8 H 0.003811 -0.000117 -0.000080 -0.028265 -0.000002 0.000274 9 C -0.027856 -0.000015 -0.000008 0.218833 -0.000022 0.001321 10 H -0.001834 -0.000564 0.003443 -0.028024 0.000000 -0.000006 11 H -0.001829 0.003444 -0.000565 -0.028023 0.000000 -0.000006 12 H 0.002221 -0.000147 -0.000147 -0.022513 0.000001 -0.000033 13 C 4.664353 0.382053 0.382042 0.175778 -0.016932 0.275633 14 H 0.382053 0.517921 -0.043082 -0.033553 0.000605 -0.023119 15 H 0.382042 -0.043082 0.517929 -0.033547 0.000605 -0.023121 16 N 0.175778 -0.033553 -0.033547 6.917547 0.000613 -0.036783 17 H -0.016932 0.000605 0.000605 0.000613 0.310736 0.244061 18 O 0.275633 -0.023119 -0.023121 -0.036783 0.244061 8.274818 Mulliken atomic charges: 1 1 C -0.191996 2 H 0.196313 3 H 0.176504 4 H 0.176076 5 C -0.191928 6 H 0.196284 7 H 0.176096 8 H 0.176483 9 C -0.208243 10 H 0.185475 11 H 0.185468 12 H 0.195827 13 C 0.235978 14 H 0.195260 15 H 0.195259 16 N -0.422192 17 H 0.460129 18 O -0.736794 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.356897 5 C 0.356935 9 C 0.358528 13 C 0.626497 16 N -0.422192 18 O -0.276665 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 653.2830 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6379 Y= 0.2653 Z= -0.0002 Tot= 1.6592 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.1286 YY= -28.6980 ZZ= -30.9761 XY= 3.9845 XZ= 0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.1390 YY= -1.4304 ZZ= -3.7085 XY= 3.9845 XZ= 0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 34.8828 YYY= -2.0549 ZZZ= 0.0000 XYY= 1.5335 XXY= 12.6224 XXZ= -0.0004 XZZ= -1.7790 YZZ= 1.5855 YYZ= -0.0007 XYZ= 0.0013 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -205.6345 YYYY= -181.0825 ZZZZ= -177.4186 XXXY= 53.4005 XXXZ= 0.0087 YYYX= -0.2320 YYYZ= -0.0034 ZZZX= -0.0085 ZZZY= 0.0028 XXYY= -84.6367 XXZZ= -102.5095 YYZZ= -54.7748 XXYZ= -0.0001 YYXZ= -0.0004 ZZXY= 0.2683 N-N= 2.746292187544D+02 E-N=-1.211544264502D+03 KE= 2.859758516315D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007451543 -0.006940595 -0.014434392 2 1 -0.005487850 0.011646771 -0.006348687 3 1 -0.006445326 -0.010458042 0.008987520 4 1 0.014535693 -0.001796768 -0.003053884 5 6 0.017543818 0.001902648 0.000873248 6 1 0.001512903 0.014120152 -0.002034114 7 1 -0.001506346 -0.007437324 -0.012890006 8 1 -0.000258064 -0.008294032 0.012760297 9 6 -0.004085873 0.021785866 -0.005913387 10 1 -0.006613874 -0.005033575 -0.012672193 11 1 0.014924186 0.002580512 0.000508460 12 1 -0.006794295 -0.002698728 0.012663314 13 6 -0.039516773 0.082715096 0.016747631 14 1 0.013295933 0.010165325 0.006223958 15 1 -0.014303290 0.000400632 -0.010680125 16 7 -0.006557805 0.010872107 0.004433288 17 1 0.040862644 -0.112663909 -0.001642436 18 8 -0.003654140 -0.000866139 0.006471504 ------------------------------------------------------------------- Cartesian Forces: Max 0.112663909 RMS 0.022389816 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.119838507 RMS 0.019742871 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 DSYEVD returned Info= 97 IAlg= 4 N= 48 NDim= 48 NE2= 666173 trying DSYEV. Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00230 Eigenvalues --- 0.00230 0.04734 0.04734 0.04734 0.05715 Eigenvalues --- 0.05715 0.05715 0.05715 0.05715 0.05715 Eigenvalues --- 0.05715 0.05972 0.14384 0.14384 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 --- 0.20070 0.22461 0.25410 0.28519 0.28519 Eigenvalues --- 0.28519 0.28519 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 RFO step: Lambda=-1.00353415D-01 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.544 Iteration 1 RMS(Cart)= 0.05276307 RMS(Int)= 0.00187001 Iteration 2 RMS(Cart)= 0.00236444 RMS(Int)= 0.00004627 Iteration 3 RMS(Cart)= 0.00000242 RMS(Int)= 0.00004625 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004625 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01281 0.00000 0.01475 0.01475 2.03676 R2 2.02201 0.01442 0.00000 0.01660 0.01660 2.03861 R3 2.02201 0.01454 0.00000 0.01674 0.01674 2.03874 R4 2.91018 -0.01730 0.00000 -0.02442 -0.02442 2.88576 R5 2.02201 0.01281 0.00000 0.01475 0.01475 2.03675 R6 2.02201 0.01453 0.00000 0.01673 0.01673 2.03874 R7 2.02201 0.01442 0.00000 0.01660 0.01660 2.03861 R8 2.91018 -0.01729 0.00000 -0.02441 -0.02441 2.88577 R9 2.02201 0.01493 0.00000 0.01719 0.01719 2.03919 R10 2.02201 0.01493 0.00000 0.01719 0.01719 2.03919 R11 2.02201 0.01387 0.00000 0.01597 0.01597 2.03798 R12 2.91018 -0.01654 0.00000 -0.02335 -0.02335 2.88683 R13 2.02201 0.01330 0.00000 0.01531 0.01531 2.03732 R14 2.02201 0.01330 0.00000 0.01531 0.01531 2.03732 R15 2.91018 -0.02463 0.00000 -0.03477 -0.03477 2.87540 R16 3.13695 -0.11943 0.00000 -0.21591 -0.21591 2.92103 R17 2.24877 -0.11984 0.00000 -0.18401 -0.18401 2.06477 A1 1.91063 0.00634 0.00000 0.01380 0.01374 1.92437 A2 1.91063 0.00435 0.00000 0.00834 0.00826 1.91890 A3 1.91063 -0.00708 0.00000 -0.01490 -0.01497 1.89567 A4 1.91063 0.00398 0.00000 0.00853 0.00850 1.91913 A5 1.91063 -0.00459 0.00000 -0.00922 -0.00927 1.90136 A6 1.91063 -0.00300 0.00000 -0.00655 -0.00660 1.90404 A7 1.91063 0.00434 0.00000 0.00831 0.00824 1.91888 A8 1.91063 0.00633 0.00000 0.01379 0.01373 1.92436 A9 1.91063 -0.00706 0.00000 -0.01486 -0.01493 1.89570 A10 1.91063 0.00398 0.00000 0.00853 0.00850 1.91913 A11 1.91063 -0.00300 0.00000 -0.00655 -0.00660 1.90404 A12 1.91063 -0.00460 0.00000 -0.00923 -0.00928 1.90135 A13 1.91063 0.00286 0.00000 0.00687 0.00686 1.91750 A14 1.91063 0.00351 0.00000 0.00689 0.00685 1.91749 A15 1.91063 -0.00204 0.00000 -0.00404 -0.00406 1.90657 A16 1.91063 0.00351 0.00000 0.00689 0.00685 1.91748 A17 1.91063 -0.00204 0.00000 -0.00404 -0.00406 1.90658 A18 1.91063 -0.00580 0.00000 -0.01258 -0.01261 1.89802 A19 1.91063 0.00667 0.00000 0.02387 0.02363 1.93427 A20 1.91063 0.00285 0.00000 0.00735 0.00719 1.91783 A21 1.91063 0.00028 0.00000 -0.00658 -0.00665 1.90398 A22 1.91063 0.00285 0.00000 0.00735 0.00719 1.91783 A23 1.91063 0.00028 0.00000 -0.00658 -0.00665 1.90399 A24 1.91063 -0.01293 0.00000 -0.02541 -0.02547 1.88516 A25 1.91063 -0.00069 0.00000 -0.00033 -0.00035 1.91029 A26 1.91063 0.00141 0.00000 0.00407 0.00406 1.91469 A27 1.91063 0.00012 0.00000 -0.00067 -0.00066 1.90997 A28 1.91063 0.00140 0.00000 0.00406 0.00406 1.91469 A29 1.91063 0.00012 0.00000 -0.00066 -0.00065 1.90998 A30 1.91063 -0.00236 0.00000 -0.00647 -0.00647 1.90417 A31 3.14159 0.00370 0.00000 0.01964 0.01964 3.16123 A32 3.14159 -0.00208 0.00000 -0.01104 -0.01104 3.13055 D1 -1.04914 0.00004 0.00000 -0.00016 -0.00016 -1.04929 D2 3.13965 -0.00212 0.00000 -0.00742 -0.00742 3.13223 D3 1.04526 -0.00016 0.00000 -0.00158 -0.00158 1.04368 D4 1.04526 0.00066 0.00000 0.00198 0.00199 1.04724 D5 -1.04914 -0.00150 0.00000 -0.00529 -0.00528 -1.05441 D6 3.13965 0.00046 0.00000 0.00055 0.00057 3.14022 D7 3.13965 0.00089 0.00000 0.00276 0.00275 -3.14078 D8 1.04526 -0.00127 0.00000 -0.00450 -0.00451 1.04075 D9 -1.04914 0.00068 0.00000 0.00134 0.00133 -1.04781 D10 1.04682 -0.00004 0.00000 0.00018 0.00018 1.04700 D11 3.14122 0.00212 0.00000 0.00745 0.00745 -3.13452 D12 -1.04757 0.00017 0.00000 0.00161 0.00161 -1.04596 D13 3.14122 -0.00088 0.00000 -0.00275 -0.00273 3.13849 D14 -1.04757 0.00128 0.00000 0.00452 0.00454 -1.04304 D15 1.04682 -0.00068 0.00000 -0.00132 -0.00131 1.04552 D16 -1.04757 -0.00066 0.00000 -0.00196 -0.00197 -1.04954 D17 1.04682 0.00150 0.00000 0.00531 0.00530 1.05212 D18 3.14122 -0.00045 0.00000 -0.00053 -0.00054 3.14068 D19 3.14134 -0.00007 0.00000 0.00055 0.00057 -3.14127 D20 1.04695 -0.00094 0.00000 -0.00402 -0.00402 1.04293 D21 -1.04745 -0.00050 0.00000 -0.00174 -0.00173 -1.04918 D22 -1.04745 0.00094 0.00000 0.00402 0.00402 -1.04343 D23 3.14134 0.00007 0.00000 -0.00055 -0.00057 3.14077 D24 1.04695 0.00050 0.00000 0.00173 0.00172 1.04866 D25 1.04695 0.00044 0.00000 0.00228 0.00229 1.04924 D26 -1.04745 -0.00044 0.00000 -0.00229 -0.00230 -1.04975 D27 3.14134 0.00000 0.00000 -0.00001 -0.00001 3.14133 D28 1.04700 -0.00548 0.00000 -0.01851 -0.01855 1.02845 D29 3.14140 -0.00618 0.00000 -0.01973 -0.01978 3.12161 D30 -1.04739 -0.00583 0.00000 -0.01912 -0.01917 -1.06656 D31 3.14140 0.00618 0.00000 0.01973 0.01978 -3.12201 D32 -1.04739 0.00548 0.00000 0.01851 0.01855 -1.02884 D33 1.04700 0.00583 0.00000 0.01912 0.01917 1.06617 D34 -1.04739 0.00035 0.00000 0.00061 0.00062 -1.04678 D35 1.04700 -0.00035 0.00000 -0.00061 -0.00062 1.04639 D36 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 Item Value Threshold Converged? Maximum Force 0.119839 0.000450 NO RMS Force 0.019743 0.000300 NO Maximum Displacement 0.376614 0.001800 NO RMS Displacement 0.054583 0.001200 NO Predicted change in Energy=-4.439441D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.311236 0.411892 1.244682 2 1 0 -2.676100 1.425943 1.229115 3 1 0 -2.675870 -0.102889 2.119793 4 1 0 -1.232402 0.408817 1.238440 5 6 0 -4.347113 -0.307786 -0.002045 6 1 0 -4.690774 0.713760 -0.002267 7 1 0 -4.700206 -0.815019 -0.886336 8 1 0 -4.697461 -0.819549 0.880639 9 6 0 -2.305538 -1.746746 -0.011895 10 1 0 -2.668977 -2.248324 -0.895511 11 1 0 -1.226475 -1.738404 -0.012667 12 1 0 -2.667466 -2.250399 0.870377 13 6 0 -2.313483 0.410143 -1.243966 14 1 0 -1.235597 0.431527 -1.241193 15 1 0 -2.684824 -0.081116 -2.128880 16 7 0 -2.820032 -0.308379 -0.002034 17 1 0 -3.214852 2.889294 -1.205282 18 8 0 -2.847988 1.860103 -1.208694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077807 0.000000 3 H 1.078784 1.769359 0.000000 4 H 1.078857 1.766039 1.766983 0.000000 5 C 2.493403 2.704415 2.708733 3.428375 0.000000 6 H 2.703370 2.466257 3.038074 3.686826 1.077803 7 H 3.428370 3.687011 3.693491 4.247130 1.078855 8 H 2.709804 3.041311 2.477081 3.693716 1.078784 9 C 2.497745 3.426861 2.717260 2.713192 2.497746 10 H 3.432950 4.244328 3.700675 3.698363 2.716636 11 H 2.716874 3.695474 3.053366 2.485129 3.432953 12 H 2.711973 3.693813 2.484535 3.044062 2.712209 13 C 2.488649 2.698049 3.421900 2.707596 2.488663 14 H 2.708683 3.027596 3.695432 2.479739 3.429812 15 H 3.429803 3.680685 4.248739 3.699785 2.708877 16 N 1.527076 2.131740 2.136623 2.138624 1.527082 17 H 3.599496 2.891011 4.505528 4.006826 3.598767 18 O 2.899047 2.482128 3.868047 3.271821 2.898814 6 7 8 9 10 6 H 0.000000 7 H 1.766021 0.000000 8 H 1.769351 1.766983 0.000000 9 C 3.426884 2.714258 2.716175 0.000000 10 H 3.695875 2.486029 3.051369 1.079095 0.000000 11 H 4.244359 3.699019 3.700004 1.079095 1.766421 12 H 3.693443 3.046044 2.483609 1.078453 1.765889 13 C 2.699169 2.706541 3.421905 2.483995 2.704671 14 H 3.681419 3.699097 4.248749 2.720445 3.058705 15 H 3.029546 2.478769 3.695023 2.720259 2.493641 16 N 2.131771 2.138628 2.136620 1.527645 2.141146 17 H 2.891115 4.003740 4.506075 4.872771 5.175815 18 O 2.483029 3.269695 3.868643 3.838742 4.124234 11 12 13 14 15 11 H 0.000000 12 H 1.765888 0.000000 13 C 2.704430 3.416757 0.000000 14 H 2.493585 3.701582 1.078102 0.000000 15 H 3.058062 3.701572 1.078102 1.775120 0.000000 16 N 2.141147 2.134436 1.521598 2.143225 2.143223 17 H 5.176057 5.569958 2.638210 3.155845 3.155519 18 O 4.124202 4.609919 1.545744 2.154458 2.154460 16 17 18 16 N 0.000000 17 H 3.439303 0.000000 18 O 2.481759 1.092628 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.353108 0.881429 1.248698 2 1 0 0.574301 1.430468 1.237071 3 1 0 -1.190164 1.561914 1.241363 4 1 0 -0.397485 0.252489 2.124139 5 6 0 -0.352728 0.887057 -1.244699 6 1 0 0.573618 1.437784 -1.229175 7 1 0 -0.394507 0.261910 -2.122979 8 1 0 -1.191074 1.565931 -1.235715 9 6 0 -1.717176 -0.796011 -0.002001 10 1 0 -1.753782 -1.412731 -0.886740 11 1 0 -1.753823 -1.417099 0.879675 12 1 0 -2.547619 -0.107954 -0.000317 13 6 0 0.761471 -0.958924 -0.001978 14 1 0 0.734929 -1.572211 0.884294 15 1 0 0.734986 -1.568480 -0.890822 16 7 0 -0.416155 0.004639 0.000008 17 1 0 2.994770 0.445541 0.000467 18 8 0 2.062272 -0.123917 -0.000179 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5230701 2.5511442 2.5470897 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 279.5694693342 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 150 RedAO= T NBF= 150 NBsUse= 150 1.00D-06 NBFU= 150 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.306980316 A.U. after 12 cycles Convg = 0.5787D-08 -V/T = 2.0111 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004730152 -0.004195382 -0.008160679 2 1 -0.002429247 0.005946221 -0.003240669 3 1 -0.003322814 -0.005636481 0.004845294 4 1 0.007951231 -0.000986648 -0.001445612 5 6 0.010225272 0.001093700 0.000993612 6 1 0.000645665 0.007035008 -0.001343563 7 1 -0.001006641 -0.004139849 -0.006937733 8 1 -0.000192132 -0.004538755 0.006755599 9 6 -0.002717383 0.013579943 -0.003410517 10 1 -0.003641237 -0.002844464 -0.006773372 11 1 0.008085471 0.001300665 0.000401265 12 1 -0.003383139 -0.002015666 0.006695821 13 6 -0.034677171 0.088128112 0.005617234 14 1 0.008106595 0.003003503 0.004467389 15 1 -0.007755079 -0.002627661 -0.005250996 16 7 -0.003863528 0.002385513 0.004935596 17 1 0.035719436 -0.091895399 -0.005248638 18 8 -0.003015147 -0.003592359 0.007099970 ------------------------------------------------------------------- Cartesian Forces: Max 0.091895399 RMS 0.019262158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.100831076 RMS 0.015794479 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= -4.98D-02 DEPred=-4.44D-02 R= 1.12D+00 SS= 1.41D+00 RLast= 3.04D-01 DXNew= 5.0454D-01 9.1221D-01 Trust test= 1.12D+00 RLast= 3.04D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00215 0.00230 0.00230 0.00230 0.00230 Eigenvalues --- 0.00230 0.04687 0.04735 0.04770 0.05761 Eigenvalues --- 0.05801 0.05805 0.05816 0.05826 0.05843 Eigenvalues --- 0.05867 0.05896 0.10172 0.14348 0.14424 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16034 Eigenvalues --- 0.16838 0.22871 0.23640 0.28503 0.28519 Eigenvalues --- 0.28519 0.30814 0.37221 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.40486 RFO step: Lambda=-2.79207361D-02 EMin= 2.14720834D-03 Quartic linear search produced a step of 1.60648. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.790 Iteration 1 RMS(Cart)= 0.08443074 RMS(Int)= 0.05424454 Iteration 2 RMS(Cart)= 0.05632407 RMS(Int)= 0.02245522 Iteration 3 RMS(Cart)= 0.03030488 RMS(Int)= 0.00058237 Iteration 4 RMS(Cart)= 0.00034151 RMS(Int)= 0.00053303 Iteration 5 RMS(Cart)= 0.00000037 RMS(Int)= 0.00053303 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03676 0.00646 0.02370 -0.00475 0.01895 2.05571 R2 2.03861 0.00775 0.02667 -0.00308 0.02359 2.06220 R3 2.03874 0.00796 0.02689 -0.00237 0.02452 2.06327 R4 2.88576 -0.00967 -0.03923 0.00637 -0.03286 2.85289 R5 2.03675 0.00646 0.02369 -0.00475 0.01894 2.05569 R6 2.03874 0.00796 0.02688 -0.00236 0.02453 2.06327 R7 2.03861 0.00774 0.02667 -0.00308 0.02359 2.06220 R8 2.88577 -0.00967 -0.03922 0.00635 -0.03287 2.85290 R9 2.03919 0.00810 0.02761 -0.00281 0.02480 2.06400 R10 2.03919 0.00810 0.02761 -0.00281 0.02480 2.06400 R11 2.03798 0.00755 0.02566 -0.00250 0.02316 2.06114 R12 2.88683 -0.00997 -0.03751 0.00165 -0.03586 2.85098 R13 2.03732 0.00817 0.02460 0.00211 0.02671 2.06403 R14 2.03732 0.00818 0.02459 0.00213 0.02672 2.06404 R15 2.87540 -0.00930 -0.05587 0.03654 -0.01932 2.85608 R16 2.92103 -0.10083 -0.34686 -0.16866 -0.51552 2.40551 R17 2.06477 -0.09857 -0.29560 -0.15148 -0.44709 1.61768 A1 1.92437 0.00323 0.02207 -0.01429 0.00766 1.93202 A2 1.91890 0.00199 0.01328 -0.00740 0.00575 1.92465 A3 1.89567 -0.00327 -0.02405 0.02006 -0.00410 1.89156 A4 1.91913 0.00193 0.01365 -0.01157 0.00200 1.92113 A5 1.90136 -0.00249 -0.01489 0.00674 -0.00824 1.89312 A6 1.90404 -0.00154 -0.01060 0.00721 -0.00349 1.90055 A7 1.91888 0.00198 0.01324 -0.00738 0.00574 1.92462 A8 1.92436 0.00323 0.02205 -0.01431 0.00762 1.93198 A9 1.89570 -0.00326 -0.02398 0.02005 -0.00406 1.89165 A10 1.91913 0.00193 0.01365 -0.01158 0.00199 1.92113 A11 1.90404 -0.00154 -0.01060 0.00721 -0.00349 1.90055 A12 1.90135 -0.00249 -0.01491 0.00676 -0.00824 1.89311 A13 1.91750 0.00149 0.01103 -0.01037 0.00063 1.91813 A14 1.91749 0.00144 0.01101 -0.00838 0.00257 1.92006 A15 1.90657 -0.00109 -0.00652 0.00276 -0.00380 1.90277 A16 1.91748 0.00144 0.01101 -0.00838 0.00257 1.92005 A17 1.90658 -0.00109 -0.00652 0.00275 -0.00381 1.90277 A18 1.89802 -0.00225 -0.02027 0.02208 0.00175 1.89977 A19 1.93427 0.00506 0.03796 -0.06111 -0.02669 1.90758 A20 1.91783 -0.00213 0.01156 -0.05373 -0.04362 1.87421 A21 1.90398 0.00045 -0.01068 0.04966 0.03922 1.94320 A22 1.91783 -0.00214 0.01155 -0.05374 -0.04363 1.87419 A23 1.90399 0.00047 -0.01068 0.05001 0.03957 1.94355 A24 1.88516 -0.00183 -0.04092 0.07407 0.03338 1.91854 A25 1.91029 -0.00039 -0.00056 -0.00067 -0.00141 1.90887 A26 1.91469 0.00067 0.00652 -0.01302 -0.00649 1.90820 A27 1.90997 0.00050 -0.00107 0.01358 0.01245 1.92242 A28 1.91469 0.00067 0.00652 -0.01304 -0.00652 1.90817 A29 1.90998 0.00050 -0.00105 0.01355 0.01244 1.92242 A30 1.90417 -0.00195 -0.01039 -0.00027 -0.01059 1.89358 A31 3.16123 0.01015 0.03155 0.36745 0.39899 3.56022 A32 3.13055 -0.00572 -0.01774 -0.20748 -0.22522 2.90533 D1 -1.04929 -0.00041 -0.00025 -0.00661 -0.00685 -1.05615 D2 3.13223 -0.00140 -0.01192 0.01790 0.00597 3.13820 D3 1.04368 0.00027 -0.00253 0.01785 0.01532 1.05901 D4 1.04724 0.00010 0.00319 -0.00805 -0.00484 1.04241 D5 -1.05441 -0.00090 -0.00848 0.01647 0.00798 -1.04643 D6 3.14022 0.00078 0.00091 0.01642 0.01734 -3.12563 D7 -3.14078 0.00004 0.00442 -0.01377 -0.00935 3.13306 D8 1.04075 -0.00096 -0.00725 0.01075 0.00347 1.04422 D9 -1.04781 0.00071 0.00214 0.01070 0.01283 -1.03498 D10 1.04700 0.00041 0.00029 0.00653 0.00680 1.05381 D11 -3.13452 0.00141 0.01196 -0.01798 -0.00600 -3.14052 D12 -1.04596 -0.00027 0.00258 -0.01796 -0.01538 -1.06134 D13 3.13849 -0.00003 -0.00439 0.01370 0.00931 -3.13538 D14 -1.04304 0.00096 0.00729 -0.01080 -0.00349 -1.04652 D15 1.04552 -0.00071 -0.00210 -0.01078 -0.01287 1.03265 D16 -1.04954 -0.00010 -0.00316 0.00799 0.00480 -1.04474 D17 1.05212 0.00090 0.00851 -0.01652 -0.00800 1.04412 D18 3.14068 -0.00077 -0.00087 -0.01650 -0.01738 3.12329 D19 -3.14127 -0.00007 0.00092 -0.00390 -0.00298 3.13893 D20 1.04293 -0.00042 -0.00645 0.01317 0.00673 1.04966 D21 -1.04918 -0.00024 -0.00278 0.00466 0.00189 -1.04728 D22 -1.04343 0.00042 0.00645 -0.01322 -0.00679 -1.05022 D23 3.14077 0.00007 -0.00092 0.00385 0.00293 -3.13949 D24 1.04866 0.00024 0.00276 -0.00466 -0.00191 1.04675 D25 1.04924 0.00018 0.00368 -0.00856 -0.00489 1.04435 D26 -1.04975 -0.00018 -0.00369 0.00851 0.00483 -1.04492 D27 3.14133 0.00000 -0.00001 0.00000 -0.00001 3.14132 D28 1.02845 -0.00182 -0.02980 0.06546 0.03452 1.06297 D29 3.12161 -0.00169 -0.03178 0.08120 0.04840 -3.11317 D30 -1.06656 -0.00176 -0.03079 0.07331 0.04144 -1.02512 D31 -3.12201 0.00169 0.03178 -0.08126 -0.04846 3.11272 D32 -1.02884 0.00182 0.02980 -0.06552 -0.03458 -1.06343 D33 1.06617 0.00175 0.03079 -0.07341 -0.04154 1.02463 D34 -1.04678 -0.00006 0.00099 -0.00769 -0.00676 -1.05353 D35 1.04639 0.00007 -0.00099 0.00805 0.00712 1.05350 D36 3.14140 0.00001 0.00000 0.00016 0.00016 3.14156 Item Value Threshold Converged? Maximum Force 0.100831 0.000450 NO RMS Force 0.015794 0.000300 NO Maximum Displacement 0.747580 0.001800 NO RMS Displacement 0.142880 0.001200 NO Predicted change in Energy=-8.757678D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.345772 0.404160 1.276342 2 1 0 -2.745126 1.415168 1.318313 3 1 0 -2.687955 -0.181481 2.131212 4 1 0 -1.254498 0.429144 1.251915 5 6 0 -4.356625 -0.305084 0.041990 6 1 0 -4.733366 0.713753 0.100272 7 1 0 -4.711070 -0.787846 -0.870923 8 1 0 -4.666803 -0.881477 0.915159 9 6 0 -2.302291 -1.658083 -0.068455 10 1 0 -2.670840 -2.130231 -0.981796 11 1 0 -1.211053 -1.615350 -0.086283 12 1 0 -2.639644 -2.219034 0.803999 13 6 0 -2.375727 0.515836 -1.197881 14 1 0 -1.283642 0.499811 -1.189397 15 1 0 -2.737604 -0.013421 -2.082146 16 7 0 -2.848062 -0.254005 0.013934 17 1 0 -2.924516 2.493692 -1.478136 18 8 0 -2.821801 1.707320 -1.155844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087834 0.000000 3 H 1.091268 1.792585 0.000000 4 H 1.091834 1.788470 1.789084 0.000000 5 C 2.463773 2.680522 2.676674 3.409722 0.000000 6 H 2.679477 2.434893 3.018256 3.675569 1.087824 7 H 3.409730 3.675726 3.670625 4.235020 1.091834 8 H 2.677779 3.021582 2.425824 3.670826 1.091267 9 C 2.462360 3.400603 2.677242 2.682865 2.462335 10 H 3.409984 4.226804 3.672701 3.680474 2.687223 11 H 2.687518 3.675638 3.025641 2.443894 3.409967 12 H 2.681532 3.671931 2.432171 3.021938 2.681769 13 C 2.476923 2.697496 3.415639 2.695584 2.476922 14 H 2.686474 3.043423 3.669155 2.442509 3.406962 15 H 3.406956 3.688366 4.217000 3.675790 2.686680 16 N 1.509685 2.120882 2.124561 2.130431 1.509688 17 H 3.505458 3.002586 4.498877 3.808477 3.492115 18 O 2.800064 2.492526 3.793444 3.144436 2.800046 6 7 8 9 10 6 H 0.000000 7 H 1.788440 0.000000 8 H 1.792549 1.789082 0.000000 9 C 3.400618 2.683930 2.676104 0.000000 10 H 3.676021 2.444755 3.023523 1.092219 0.000000 11 H 4.226845 3.681106 3.672011 1.092220 1.788302 12 H 3.671532 3.023982 2.431212 1.090711 1.788273 13 C 2.698672 2.694497 3.415619 2.450901 2.671227 14 H 3.689120 3.675152 4.216977 2.636411 2.980694 15 H 3.045455 2.441590 3.668674 2.636164 2.386653 16 N 2.120938 2.130435 2.124558 1.508671 2.131457 17 H 2.988559 3.785363 4.489453 4.428498 4.657399 18 O 2.493809 3.142669 3.794069 3.574667 3.844461 11 12 13 14 15 11 H 0.000000 12 H 1.788270 0.000000 13 C 2.670968 3.399513 0.000000 14 H 2.386638 3.633798 1.092235 0.000000 15 H 2.979933 3.633752 1.092242 1.781688 0.000000 16 N 2.131456 2.128140 1.511374 2.112736 2.112731 17 H 4.664487 5.243957 2.071624 2.598345 2.585610 18 O 3.844295 4.392086 1.272943 1.955795 1.956035 16 17 18 16 N 0.000000 17 H 3.127612 0.000000 18 O 2.283827 0.856039 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.437905 0.868289 1.236301 2 1 0 0.413171 1.545762 1.227122 3 1 0 -1.375421 1.426509 1.218451 4 1 0 -0.400847 0.226180 2.118584 5 6 0 -0.434683 0.881319 -1.227436 6 1 0 0.415006 1.560289 -1.207727 7 1 0 -0.392911 0.248741 -2.116369 8 1 0 -1.373336 1.437548 -1.207347 9 6 0 -1.541894 -0.948142 -0.006679 10 1 0 -1.490779 -1.568447 -0.904205 11 1 0 -1.492829 -1.578305 0.884068 12 1 0 -2.466926 -0.370249 -0.004550 13 6 0 0.904774 -0.804209 -0.002695 14 1 0 0.889830 -1.440558 0.884895 15 1 0 0.891928 -1.431473 -0.896768 16 7 0 -0.372043 0.004482 -0.000085 17 1 0 2.752953 0.131594 -0.014277 18 8 0 1.911588 -0.025314 0.002722 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5961632 2.7749846 2.7642061 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 288.9471768026 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 150 RedAO= T NBF= 150 NBsUse= 150 1.00D-06 NBFU= 150 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.346802356 A.U. after 13 cycles Convg = 0.4690D-08 -V/T = 2.0080 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000154265 0.000268761 -0.000078272 2 1 0.000348743 0.000323294 0.000306140 3 1 0.000237774 0.000950832 -0.000738288 4 1 -0.000903450 -0.000079695 -0.000207796 5 6 -0.000036197 0.000153523 -0.000255686 6 1 -0.000520695 0.000024624 -0.000196082 7 1 0.000499761 0.000386092 0.000660763 8 1 0.000060203 0.000915768 -0.000832865 9 6 0.001300119 0.000291027 -0.002285827 10 1 0.000207596 0.000344495 0.001102013 11 1 -0.001130420 -0.000124547 0.000273554 12 1 0.000244071 0.000617788 -0.000728634 13 6 0.035277023 -0.041485781 -0.035925523 14 1 0.007303337 -0.010525898 0.002996063 15 1 0.000235737 -0.013266273 -0.001499294 16 7 -0.003263048 -0.011852433 0.011995169 17 1 -0.004732413 0.129530008 -0.075669599 18 8 -0.035282406 -0.056471584 0.101084165 ------------------------------------------------------------------- Cartesian Forces: Max 0.129530008 RMS 0.027920882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.148043211 RMS 0.019158839 Search for a local minimum. Step number 3 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -3.98D-02 DEPred=-8.76D-02 R= 4.55D-01 Trust test= 4.55D-01 RLast= 8.41D-01 DXMaxT set to 5.05D-01 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00230 Eigenvalues --- 0.00252 0.04601 0.04810 0.04826 0.05758 Eigenvalues --- 0.05804 0.05816 0.05866 0.05868 0.05894 Eigenvalues --- 0.05895 0.06856 0.14283 0.14483 0.15685 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16513 Eigenvalues --- 0.21167 0.23414 0.28366 0.28519 0.28519 Eigenvalues --- 0.30436 0.37042 0.37227 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.39732 0.53878 RFO step: Lambda=-5.82021876D-02 EMin= 2.29865270D-03 Quartic linear search produced a step of -0.25434. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.562 Iteration 1 RMS(Cart)= 0.03535843 RMS(Int)= 0.01815457 Iteration 2 RMS(Cart)= 0.02780026 RMS(Int)= 0.00235483 Iteration 3 RMS(Cart)= 0.00230240 RMS(Int)= 0.00012767 Iteration 4 RMS(Cart)= 0.00000188 RMS(Int)= 0.00012767 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012767 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05571 0.00047 -0.00482 0.00808 0.00326 2.05897 R2 2.06220 -0.00117 -0.00600 0.00785 0.00185 2.06404 R3 2.06327 -0.00090 -0.00624 0.00817 0.00193 2.06520 R4 2.85289 0.00011 0.00836 -0.01368 -0.00532 2.84757 R5 2.05569 0.00020 -0.00482 0.00786 0.00304 2.05873 R6 2.06327 -0.00089 -0.00624 0.00818 0.00194 2.06521 R7 2.06220 -0.00117 -0.00600 0.00784 0.00184 2.06404 R8 2.85290 -0.00006 0.00836 -0.01385 -0.00549 2.84741 R9 2.06400 -0.00114 -0.00631 0.00819 0.00189 2.06588 R10 2.06400 -0.00114 -0.00631 0.00820 0.00189 2.06588 R11 2.06114 -0.00097 -0.00589 0.00770 0.00181 2.06295 R12 2.85098 -0.00074 0.00912 -0.01424 -0.00512 2.84585 R13 2.06403 0.00748 -0.00679 0.01436 0.00757 2.07160 R14 2.06404 0.00757 -0.00680 0.01443 0.00763 2.07167 R15 2.85608 0.01199 0.00491 -0.00559 -0.00068 2.85540 R16 2.40551 0.08295 0.13112 -0.04862 0.08249 2.48801 R17 1.61768 0.14804 0.11371 0.04012 0.15383 1.77151 A1 1.93202 -0.00041 -0.00195 0.00758 0.00563 1.93765 A2 1.92465 -0.00023 -0.00146 0.00441 0.00293 1.92758 A3 1.89156 0.00074 0.00104 -0.00669 -0.00566 1.88590 A4 1.92113 0.00008 -0.00051 0.00417 0.00366 1.92479 A5 1.89312 0.00038 0.00210 -0.00514 -0.00304 1.89008 A6 1.90055 -0.00054 0.00089 -0.00487 -0.00399 1.89656 A7 1.92462 -0.00020 -0.00146 0.00447 0.00299 1.92761 A8 1.93198 -0.00042 -0.00194 0.00753 0.00558 1.93757 A9 1.89165 0.00068 0.00103 -0.00676 -0.00574 1.88591 A10 1.92113 0.00007 -0.00051 0.00416 0.00365 1.92478 A11 1.90055 -0.00053 0.00089 -0.00483 -0.00395 1.89660 A12 1.89311 0.00041 0.00210 -0.00511 -0.00301 1.89010 A13 1.91813 0.00008 -0.00016 0.00366 0.00351 1.92164 A14 1.92006 -0.00003 -0.00065 0.00365 0.00299 1.92304 A15 1.90277 0.00017 0.00097 -0.00225 -0.00129 1.90148 A16 1.92005 -0.00004 -0.00065 0.00363 0.00297 1.92302 A17 1.90277 0.00016 0.00097 -0.00227 -0.00131 1.90147 A18 1.89977 -0.00034 -0.00045 -0.00664 -0.00709 1.89268 A19 1.90758 0.00363 0.00679 0.00281 0.01036 1.91794 A20 1.87421 -0.00911 0.01109 -0.01922 -0.00793 1.86628 A21 1.94320 0.01184 -0.00997 0.02475 0.01450 1.95770 A22 1.87419 -0.00897 0.01110 -0.01873 -0.00742 1.86677 A23 1.94355 0.01221 -0.01006 0.02593 0.01561 1.95917 A24 1.91854 -0.01109 -0.00849 -0.01871 -0.02745 1.89109 A25 1.90887 0.00010 0.00036 0.00110 0.00148 1.91036 A26 1.90820 0.00065 0.00165 0.00166 0.00330 1.91150 A27 1.92242 -0.00059 -0.00317 0.00098 -0.00217 1.92025 A28 1.90817 0.00051 0.00166 0.00144 0.00308 1.91126 A29 1.92242 -0.00041 -0.00316 0.00132 -0.00183 1.92059 A30 1.89358 -0.00025 0.00269 -0.00652 -0.00384 1.88974 A31 3.56022 0.03448 -0.10148 0.43640 0.33493 3.89515 A32 2.90533 -0.01764 0.05728 -0.23588 -0.17859 2.72674 D1 -1.05615 0.00041 0.00174 -0.00005 0.00170 -1.05445 D2 3.13820 -0.00066 -0.00152 -0.00347 -0.00498 3.13322 D3 1.05901 -0.00040 -0.00390 0.00291 -0.00098 1.05802 D4 1.04241 0.00057 0.00123 0.00221 0.00344 1.04584 D5 -1.04643 -0.00050 -0.00203 -0.00122 -0.00325 -1.04968 D6 -3.12563 -0.00024 -0.00441 0.00516 0.00075 -3.12487 D7 3.13306 0.00057 0.00238 0.00140 0.00377 3.13682 D8 1.04422 -0.00050 -0.00088 -0.00203 -0.00291 1.04130 D9 -1.03498 -0.00024 -0.00326 0.00435 0.00108 -1.03389 D10 1.05381 -0.00049 -0.00173 -0.00012 -0.00185 1.05196 D11 -3.14052 0.00067 0.00153 0.00344 0.00496 -3.13556 D12 -1.06134 0.00043 0.00391 -0.00286 0.00104 -1.06030 D13 -3.13538 -0.00064 -0.00237 -0.00150 -0.00386 -3.13925 D14 -1.04652 0.00052 0.00089 0.00206 0.00295 -1.04358 D15 1.03265 0.00028 0.00327 -0.00425 -0.00097 1.03168 D16 -1.04474 -0.00062 -0.00122 -0.00229 -0.00351 -1.04825 D17 1.04412 0.00054 0.00204 0.00127 0.00330 1.04742 D18 3.12329 0.00030 0.00442 -0.00503 -0.00061 3.12268 D19 3.13893 0.00029 0.00076 0.00074 0.00152 3.14045 D20 1.04966 -0.00054 -0.00171 -0.00247 -0.00418 1.04548 D21 -1.04728 -0.00019 -0.00048 -0.00100 -0.00148 -1.04876 D22 -1.05022 0.00058 0.00173 0.00249 0.00423 -1.04599 D23 -3.13949 -0.00025 -0.00074 -0.00072 -0.00147 -3.14096 D24 1.04675 0.00010 0.00049 0.00075 0.00123 1.04798 D25 1.04435 0.00043 0.00124 0.00160 0.00286 1.04721 D26 -1.04492 -0.00040 -0.00123 -0.00161 -0.00284 -1.04776 D27 3.14132 -0.00005 0.00000 -0.00014 -0.00014 3.14118 D28 1.06297 0.00278 -0.00878 0.00682 -0.00165 1.06132 D29 -3.11317 0.00227 -0.01231 0.00966 -0.00237 -3.11555 D30 -1.02512 0.00249 -0.01054 0.00821 -0.00204 -1.02716 D31 3.11272 -0.00230 0.01233 -0.00946 0.00259 3.11531 D32 -1.06343 -0.00282 0.00880 -0.00662 0.00187 -1.06156 D33 1.02463 -0.00259 0.01057 -0.00807 0.00220 1.02683 D34 -1.05353 0.00051 0.00172 -0.00046 0.00127 -1.05226 D35 1.05350 0.00000 -0.00181 0.00238 0.00055 1.05405 D36 3.14156 0.00022 -0.00004 0.00093 0.00088 -3.14075 Item Value Threshold Converged? Maximum Force 0.148043 0.000450 NO RMS Force 0.019159 0.000300 NO Maximum Displacement 0.387320 0.001800 NO RMS Displacement 0.050952 0.001200 NO Predicted change in Energy=-3.359718D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.348478 0.389024 1.292382 2 1 0 -2.753408 1.399433 1.339811 3 1 0 -2.688063 -0.209345 2.140696 4 1 0 -1.256413 0.416550 1.261186 5 6 0 -4.356541 -0.309778 0.054276 6 1 0 -4.729297 0.711522 0.124048 7 1 0 -4.706669 -0.781814 -0.867103 8 1 0 -4.663079 -0.898720 0.921558 9 6 0 -2.300158 -1.654224 -0.077996 10 1 0 -2.671160 -2.113841 -0.997906 11 1 0 -1.208206 -1.604967 -0.096484 12 1 0 -2.636799 -2.224140 0.790109 13 6 0 -2.382345 0.528903 -1.175870 14 1 0 -1.286333 0.512515 -1.160604 15 1 0 -2.750874 0.003154 -2.064470 16 7 0 -2.850948 -0.256533 0.026904 17 1 0 -2.865407 2.473557 -1.683096 18 8 0 -2.862217 1.751573 -1.085163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089561 0.000000 3 H 1.092245 1.798291 0.000000 4 H 1.092857 1.792550 1.793015 0.000000 5 C 2.460396 2.672833 2.673397 3.405141 0.000000 6 H 2.671574 2.419801 3.013552 3.666199 1.089434 7 H 3.405188 3.666543 3.667335 4.227288 1.092862 8 H 2.674542 3.017165 2.421203 3.667514 1.092243 9 C 2.460718 3.397121 2.675956 2.677857 2.460436 10 H 3.407914 4.220755 3.671269 3.675308 2.683699 11 H 2.684245 3.671105 3.023692 2.435595 3.407677 12 H 2.676572 3.666886 2.426132 3.016724 2.676518 13 C 2.472445 2.687780 3.411464 2.686930 2.472670 14 H 2.675919 3.031667 3.658485 2.423876 3.402688 15 H 3.402833 3.679501 4.211000 3.669373 2.676786 16 N 1.506869 2.115528 2.120583 2.125802 1.506784 17 H 3.669600 3.210024 4.674484 3.935599 3.604012 18 O 2.788043 2.452822 3.779112 3.141058 2.789353 6 7 8 9 10 6 H 0.000000 7 H 1.792469 0.000000 8 H 1.798134 1.793007 0.000000 9 C 3.396806 2.678635 2.674563 0.000000 10 H 3.671155 2.436124 3.021357 1.093218 0.000000 11 H 4.220525 3.675688 3.670333 1.093219 1.792136 12 H 3.666101 3.018447 2.424836 1.091667 1.791743 13 C 2.689111 2.686224 3.411606 2.445021 2.664429 14 H 3.680209 3.668806 4.210629 2.625765 2.973544 15 H 3.034065 2.423840 3.658725 2.626048 2.371831 16 N 2.115363 2.125764 2.120525 1.505960 2.128886 17 H 3.137615 3.827994 4.624727 4.464800 4.642353 18 O 2.455582 3.141274 3.780751 3.595796 3.871116 11 12 13 14 15 11 H 0.000000 12 H 1.791731 0.000000 13 C 2.664034 3.392502 0.000000 14 H 2.371115 3.621923 1.096242 0.000000 15 H 2.973019 3.622496 1.096282 1.794799 0.000000 16 N 2.128873 2.121278 1.511015 2.109415 2.109810 17 H 4.679531 5.313885 2.066956 2.571412 2.502290 18 O 3.870348 4.401562 1.316596 2.006082 2.007089 16 17 18 16 N 0.000000 17 H 3.221444 0.000000 18 O 2.295497 0.937442 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.440721 0.906864 1.204238 2 1 0 0.419436 1.574829 1.171116 3 1 0 -1.375767 1.469842 1.162475 4 1 0 -0.410124 0.289552 2.105529 5 6 0 -0.425638 0.837840 -1.255143 6 1 0 0.432781 1.508608 -1.247742 7 1 0 -0.381710 0.171183 -2.120006 8 1 0 -1.362048 1.400091 -1.257684 9 6 0 -1.548291 -0.943043 0.018377 10 1 0 -1.494099 -1.592027 -0.859694 11 1 0 -1.505000 -1.542260 0.931717 12 1 0 -2.468290 -0.355796 -0.003523 13 6 0 0.893199 -0.812217 0.030187 14 1 0 0.862699 -1.415711 0.944851 15 1 0 0.874389 -1.466571 -0.849189 16 7 0 -0.377807 0.004330 -0.000804 17 1 0 2.840156 -0.126112 -0.074344 18 8 0 1.917616 0.014675 0.014521 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6065625 2.7648477 2.7536050 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 287.8589203794 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 150 RedAO= T NBF= 150 NBsUse= 150 1.00D-06 NBFU= 150 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.380423376 A.U. after 13 cycles Convg = 0.2763D-08 -V/T = 2.0090 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000470528 0.001669600 0.001464214 2 1 0.001233079 -0.000750574 0.000870989 3 1 0.000680293 0.001517258 -0.000940038 4 1 -0.001634759 0.000156127 0.000463463 5 6 -0.001939328 0.000675841 -0.000110433 6 1 -0.000753019 -0.001411890 -0.000277257 7 1 0.000085709 0.000672256 0.001548508 8 1 -0.000180531 0.001258540 -0.001484689 9 6 0.001507781 -0.000731506 -0.001867095 10 1 0.000656643 0.000199162 0.001858614 11 1 -0.001834486 -0.000655509 0.000305354 12 1 0.000786051 0.000365596 -0.001426296 13 6 0.022393964 -0.020440537 -0.031495782 14 1 0.003190494 -0.006788357 0.001101695 15 1 0.001798157 -0.007672617 -0.000197871 16 7 -0.001637494 -0.005834574 0.005128832 17 1 0.010411856 0.005937057 -0.030449822 18 8 -0.035234936 0.031834128 0.055507613 ------------------------------------------------------------------- Cartesian Forces: Max 0.055507613 RMS 0.012579954 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.045120258 RMS 0.007258953 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 4 DE= -3.36D-02 DEPred=-3.36D-02 R= 1.00D+00 SS= 1.41D+00 RLast= 4.20D-01 DXNew= 8.4853D-01 1.2615D+00 Trust test= 1.00D+00 RLast= 4.20D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00194 0.00230 0.00230 0.00230 0.00230 Eigenvalues --- 0.00235 0.04623 0.04760 0.04856 0.05819 Eigenvalues --- 0.05869 0.05910 0.05912 0.05940 0.05940 Eigenvalues --- 0.05970 0.06916 0.14268 0.14498 0.15682 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16564 Eigenvalues --- 0.19133 0.23256 0.28364 0.28517 0.28519 Eigenvalues --- 0.30643 0.37091 0.37226 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.39916 0.76034 RFO step: Lambda=-3.96587783D-02 EMin= 1.94493868D-03 Quartic linear search produced a step of 0.89851. Iteration 1 RMS(Cart)= 0.03145324 RMS(Int)= 0.09623208 Iteration 2 RMS(Cart)= 0.03180993 RMS(Int)= 0.07655102 Iteration 3 RMS(Cart)= 0.03476539 RMS(Int)= 0.05501786 Iteration 4 RMS(Cart)= 0.03440776 RMS(Int)= 0.03427710 Iteration 5 RMS(Cart)= 0.00027453 RMS(Int)= 0.03410986 Iteration 6 RMS(Cart)= 0.00026973 RMS(Int)= 0.03394557 Iteration 7 RMS(Cart)= 0.00026504 RMS(Int)= 0.03378415 Iteration 8 RMS(Cart)= 0.00026045 RMS(Int)= 0.03362554 Iteration 9 RMS(Cart)= 0.00025596 RMS(Int)= 0.03346969 Iteration 10 RMS(Cart)= 0.00025157 RMS(Int)= 0.03331653 Iteration 11 RMS(Cart)= 0.00024728 RMS(Int)= 0.03316600 Iteration 12 RMS(Cart)= 0.00024307 RMS(Int)= 0.03301804 Iteration 13 RMS(Cart)= 0.00023896 RMS(Int)= 0.03287261 Iteration 14 RMS(Cart)= 0.00023493 RMS(Int)= 0.03272964 Iteration 15 RMS(Cart)= 0.00023098 RMS(Int)= 0.03258909 Iteration 16 RMS(Cart)= 0.00022712 RMS(Int)= 0.03245090 Iteration 17 RMS(Cart)= 0.00022334 RMS(Int)= 0.03231502 Iteration 18 RMS(Cart)= 0.00021963 RMS(Int)= 0.03218142 Iteration 19 RMS(Cart)= 0.00021600 RMS(Int)= 0.03205003 Iteration 20 RMS(Cart)= 0.00021244 RMS(Int)= 0.03192082 Iteration 21 RMS(Cart)= 0.00020896 RMS(Int)= 0.03179375 Iteration 22 RMS(Cart)= 0.00020554 RMS(Int)= 0.03166876 Iteration 23 RMS(Cart)= 0.00020219 RMS(Int)= 0.03154582 Iteration 24 RMS(Cart)= 0.00019890 RMS(Int)= 0.03142489 Iteration 25 RMS(Cart)= 0.00019568 RMS(Int)= 0.03130593 Iteration 26 RMS(Cart)= 0.00019252 RMS(Int)= 0.03118890 Iteration 27 RMS(Cart)= 0.00018942 RMS(Int)= 0.03107377 Iteration 28 RMS(Cart)= 0.00018638 RMS(Int)= 0.03096049 Iteration 29 RMS(Cart)= 0.00018340 RMS(Int)= 0.03084903 Iteration 30 RMS(Cart)= 0.00018047 RMS(Int)= 0.03073936 Iteration 31 RMS(Cart)= 0.00017760 RMS(Int)= 0.03063144 Iteration 32 RMS(Cart)= 0.00017478 RMS(Int)= 0.03052524 Iteration 33 RMS(Cart)= 0.00017201 RMS(Int)= 0.03042073 Iteration 34 RMS(Cart)= 0.00016930 RMS(Int)= 0.03031788 Iteration 35 RMS(Cart)= 0.00016663 RMS(Int)= 0.03021665 Iteration 36 RMS(Cart)= 0.00016401 RMS(Int)= 0.03011702 Iteration 37 RMS(Cart)= 0.00016145 RMS(Int)= 0.03001896 Iteration 38 RMS(Cart)= 0.00015892 RMS(Int)= 0.02992244 Iteration 39 RMS(Cart)= 0.00015644 RMS(Int)= 0.02982742 Iteration 40 RMS(Cart)= 0.00015401 RMS(Int)= 0.02973389 Iteration 41 RMS(Cart)= 0.00015162 RMS(Int)= 0.02964182 Iteration 42 RMS(Cart)= 0.00014927 RMS(Int)= 0.02955118 Iteration 43 RMS(Cart)= 0.00014697 RMS(Int)= 0.02946195 Iteration 44 RMS(Cart)= 0.00014470 RMS(Int)= 0.02937409 New curvilinear step failed, DQL= 3.15D+00 SP=-1.56D-01. Iteration 1 RMS(Cart)= 0.02925756 RMS(Int)= 0.08790776 Iteration 2 RMS(Cart)= 0.03148318 RMS(Int)= 0.06826284 Iteration 3 RMS(Cart)= 0.03486877 RMS(Int)= 0.04683789 Iteration 4 RMS(Cart)= 0.03354376 RMS(Int)= 0.02688863 Iteration 5 RMS(Cart)= 0.00033111 RMS(Int)= 0.02668714 Iteration 6 RMS(Cart)= 0.00032476 RMS(Int)= 0.02648958 Iteration 7 RMS(Cart)= 0.00031856 RMS(Int)= 0.02629583 Iteration 8 RMS(Cart)= 0.00031253 RMS(Int)= 0.02610580 Iteration 9 RMS(Cart)= 0.00030664 RMS(Int)= 0.02591939 Iteration 10 RMS(Cart)= 0.00030089 RMS(Int)= 0.02573652 Iteration 11 RMS(Cart)= 0.00029529 RMS(Int)= 0.02555709 Iteration 12 RMS(Cart)= 0.00028982 RMS(Int)= 0.02538103 Iteration 13 RMS(Cart)= 0.00028448 RMS(Int)= 0.02520824 Iteration 14 RMS(Cart)= 0.00027927 RMS(Int)= 0.02503866 Iteration 15 RMS(Cart)= 0.00027418 RMS(Int)= 0.02487220 Iteration 16 RMS(Cart)= 0.00026921 RMS(Int)= 0.02470880 Iteration 17 RMS(Cart)= 0.00026435 RMS(Int)= 0.02454837 Iteration 18 RMS(Cart)= 0.00025960 RMS(Int)= 0.02439086 Iteration 19 RMS(Cart)= 0.00025495 RMS(Int)= 0.02423620 Iteration 20 RMS(Cart)= 0.00025041 RMS(Int)= 0.02408431 Iteration 21 RMS(Cart)= 0.00024597 RMS(Int)= 0.02393515 Iteration 22 RMS(Cart)= 0.00024163 RMS(Int)= 0.02378864 Iteration 23 RMS(Cart)= 0.00023738 RMS(Int)= 0.02364474 Iteration 24 RMS(Cart)= 0.00023322 RMS(Int)= 0.02350338 Iteration 25 RMS(Cart)= 0.00022916 RMS(Int)= 0.02336450 Iteration 26 RMS(Cart)= 0.00022517 RMS(Int)= 0.02322806 Iteration 27 RMS(Cart)= 0.00022127 RMS(Int)= 0.02309401 Iteration 28 RMS(Cart)= 0.00021746 RMS(Int)= 0.02296228 Iteration 29 RMS(Cart)= 0.00021372 RMS(Int)= 0.02283285 Iteration 30 RMS(Cart)= 0.00021006 RMS(Int)= 0.02270564 Iteration 31 RMS(Cart)= 0.00020647 RMS(Int)= 0.02258063 Iteration 32 RMS(Cart)= 0.00020295 RMS(Int)= 0.02245776 Iteration 33 RMS(Cart)= 0.00019951 RMS(Int)= 0.02233699 Iteration 34 RMS(Cart)= 0.00019613 RMS(Int)= 0.02221829 Iteration 35 RMS(Cart)= 0.00019282 RMS(Int)= 0.02210159 Iteration 36 RMS(Cart)= 0.00018958 RMS(Int)= 0.02198688 Iteration 37 RMS(Cart)= 0.00018661 RMS(Int)= 0.02187397 Iteration 38 RMS(Cart)= 0.00018390 RMS(Int)= 0.02176270 Iteration 39 RMS(Cart)= 0.00018126 RMS(Int)= 0.02165303 Iteration 40 RMS(Cart)= 0.00017868 RMS(Int)= 0.02154492 New curvilinear step failed, DQL= 3.15D+00 SP=-1.76D-01. Iteration 1 RMS(Cart)= 0.02745298 RMS(Int)= 0.07960850 Iteration 2 RMS(Cart)= 0.03139406 RMS(Int)= 0.05989105 Iteration 3 RMS(Cart)= 0.03500575 RMS(Int)= 0.03856688 Iteration 4 RMS(Cart)= 0.03221871 RMS(Int)= 0.01967581 Iteration 5 RMS(Cart)= 0.00031639 RMS(Int)= 0.01948341 Iteration 6 RMS(Cart)= 0.00030914 RMS(Int)= 0.01929543 Iteration 7 RMS(Cart)= 0.00030215 RMS(Int)= 0.01911169 Iteration 8 RMS(Cart)= 0.00029542 RMS(Int)= 0.01893205 Iteration 9 RMS(Cart)= 0.00028893 RMS(Int)= 0.01875635 Iteration 10 RMS(Cart)= 0.00028266 RMS(Int)= 0.01858447 Iteration 11 RMS(Cart)= 0.00027662 RMS(Int)= 0.01841626 Iteration 12 RMS(Cart)= 0.00027078 RMS(Int)= 0.01825161 Iteration 13 RMS(Cart)= 0.00026513 RMS(Int)= 0.01809038 Iteration 14 RMS(Cart)= 0.00025968 RMS(Int)= 0.01793248 Iteration 15 RMS(Cart)= 0.00025440 RMS(Int)= 0.01777778 Iteration 16 RMS(Cart)= 0.00024930 RMS(Int)= 0.01762618 Iteration 17 RMS(Cart)= 0.00024436 RMS(Int)= 0.01747759 Iteration 18 RMS(Cart)= 0.00023958 RMS(Int)= 0.01733191 Iteration 19 RMS(Cart)= 0.00023494 RMS(Int)= 0.01718904 Iteration 20 RMS(Cart)= 0.00023045 RMS(Int)= 0.01704891 Iteration 21 RMS(Cart)= 0.00022609 RMS(Int)= 0.01691143 Iteration 22 RMS(Cart)= 0.00022187 RMS(Int)= 0.01677651 Iteration 23 RMS(Cart)= 0.00021777 RMS(Int)= 0.01664409 Iteration 24 RMS(Cart)= 0.00021379 RMS(Int)= 0.01651408 Iteration 25 RMS(Cart)= 0.00020993 RMS(Int)= 0.01638642 Iteration 26 RMS(Cart)= 0.00020618 RMS(Int)= 0.01626104 Iteration 27 RMS(Cart)= 0.00020254 RMS(Int)= 0.01613788 Iteration 28 RMS(Cart)= 0.00019899 RMS(Int)= 0.01601687 Iteration 29 RMS(Cart)= 0.00019555 RMS(Int)= 0.01589796 Iteration 30 RMS(Cart)= 0.00019220 RMS(Int)= 0.01578108 Iteration 31 RMS(Cart)= 0.00018894 RMS(Int)= 0.01566618 Iteration 32 RMS(Cart)= 0.00018577 RMS(Int)= 0.01555321 Iteration 33 RMS(Cart)= 0.00018268 RMS(Int)= 0.01544212 Iteration 34 RMS(Cart)= 0.00017968 RMS(Int)= 0.01533285 Iteration 35 RMS(Cart)= 0.00017675 RMS(Int)= 0.01522537 Iteration 36 RMS(Cart)= 0.00017390 RMS(Int)= 0.01511961 Iteration 37 RMS(Cart)= 0.00017112 RMS(Int)= 0.01501555 Iteration 38 RMS(Cart)= 0.00016841 RMS(Int)= 0.01491313 Iteration 39 RMS(Cart)= 0.00016577 RMS(Int)= 0.01481232 Iteration 40 RMS(Cart)= 0.00016319 RMS(Int)= 0.01471307 Iteration 41 RMS(Cart)= 0.00016068 RMS(Int)= 0.01461535 Iteration 42 RMS(Cart)= 0.00015823 RMS(Int)= 0.01451912 Iteration 43 RMS(Cart)= 0.00015583 RMS(Int)= 0.01442435 Iteration 44 RMS(Cart)= 0.00015349 RMS(Int)= 0.01433099 Iteration 45 RMS(Cart)= 0.00015121 RMS(Int)= 0.01423902 Iteration 46 RMS(Cart)= 0.00014898 RMS(Int)= 0.01414841 Iteration 47 RMS(Cart)= 0.00014680 RMS(Int)= 0.01405911 Iteration 48 RMS(Cart)= 0.00014467 RMS(Int)= 0.01397111 Iteration 49 RMS(Cart)= 0.00014259 RMS(Int)= 0.01388438 Iteration 50 RMS(Cart)= 0.00014056 RMS(Int)= 0.01379888 Iteration 51 RMS(Cart)= 0.00013857 RMS(Int)= 0.01371458 Iteration 52 RMS(Cart)= 0.00013662 RMS(Int)= 0.01363147 Iteration 53 RMS(Cart)= 0.00013472 RMS(Int)= 0.01354951 Iteration 54 RMS(Cart)= 0.00013285 RMS(Int)= 0.01346868 Iteration 55 RMS(Cart)= 0.00013103 RMS(Int)= 0.01338896 Iteration 56 RMS(Cart)= 0.00012924 RMS(Int)= 0.01331031 Iteration 57 RMS(Cart)= 0.00012749 RMS(Int)= 0.01323273 Iteration 58 RMS(Cart)= 0.00012578 RMS(Int)= 0.01315619 Iteration 59 RMS(Cart)= 0.00012410 RMS(Int)= 0.01308066 Iteration 60 RMS(Cart)= 0.00012245 RMS(Int)= 0.01300613 Iteration 61 RMS(Cart)= 0.00012083 RMS(Int)= 0.01293257 Iteration 62 RMS(Cart)= 0.00011925 RMS(Int)= 0.01285996 Iteration 63 RMS(Cart)= 0.00011769 RMS(Int)= 0.01278830 New curvilinear step failed, DQL= 3.14D+00 SP=-2.08D-01. Iteration 1 RMS(Cart)= 0.02611284 RMS(Int)= 0.07133708 Iteration 2 RMS(Cart)= 0.03160336 RMS(Int)= 0.05145419 Iteration 3 RMS(Cart)= 0.03515845 RMS(Int)= 0.03024219 Iteration 4 RMS(Cart)= 0.02978422 RMS(Int)= 0.01298919 Iteration 5 RMS(Cart)= 0.00019262 RMS(Int)= 0.01287081 Iteration 6 RMS(Cart)= 0.00018878 RMS(Int)= 0.01275478 Iteration 7 RMS(Cart)= 0.00018506 RMS(Int)= 0.01264104 Iteration 8 RMS(Cart)= 0.00018145 RMS(Int)= 0.01252950 Iteration 9 RMS(Cart)= 0.00017796 RMS(Int)= 0.01242012 Iteration 10 RMS(Cart)= 0.00017457 RMS(Int)= 0.01231281 Iteration 11 RMS(Cart)= 0.00017128 RMS(Int)= 0.01220752 Iteration 12 RMS(Cart)= 0.00016809 RMS(Int)= 0.01210419 Iteration 13 RMS(Cart)= 0.00016499 RMS(Int)= 0.01200276 Iteration 14 RMS(Cart)= 0.00016199 RMS(Int)= 0.01190318 Iteration 15 RMS(Cart)= 0.00015907 RMS(Int)= 0.01180539 Iteration 16 RMS(Cart)= 0.00015623 RMS(Int)= 0.01170934 Iteration 17 RMS(Cart)= 0.00015347 RMS(Int)= 0.01161499 Iteration 18 RMS(Cart)= 0.00015079 RMS(Int)= 0.01152228 Iteration 19 RMS(Cart)= 0.00014818 RMS(Int)= 0.01143118 Iteration 20 RMS(Cart)= 0.00014564 RMS(Int)= 0.01134163 Iteration 21 RMS(Cart)= 0.00014317 RMS(Int)= 0.01125360 Iteration 22 RMS(Cart)= 0.00014077 RMS(Int)= 0.01116705 Iteration 23 RMS(Cart)= 0.00013842 RMS(Int)= 0.01108194 Iteration 24 RMS(Cart)= 0.00013614 RMS(Int)= 0.01099822 Iteration 25 RMS(Cart)= 0.00013392 RMS(Int)= 0.01091588 Iteration 26 RMS(Cart)= 0.00013176 RMS(Int)= 0.01083486 Iteration 27 RMS(Cart)= 0.00012965 RMS(Int)= 0.01075513 Iteration 28 RMS(Cart)= 0.00012759 RMS(Int)= 0.01067667 Iteration 29 RMS(Cart)= 0.00012558 RMS(Int)= 0.01059944 Iteration 30 RMS(Cart)= 0.00012363 RMS(Int)= 0.01052342 Iteration 31 RMS(Cart)= 0.00012172 RMS(Int)= 0.01044857 Iteration 32 RMS(Cart)= 0.00011985 RMS(Int)= 0.01037486 Iteration 33 RMS(Cart)= 0.00011804 RMS(Int)= 0.01030227 Iteration 34 RMS(Cart)= 0.00011626 RMS(Int)= 0.01023077 Iteration 35 RMS(Cart)= 0.00011453 RMS(Int)= 0.01016033 Iteration 36 RMS(Cart)= 0.00011283 RMS(Int)= 0.01009094 Iteration 37 RMS(Cart)= 0.00011118 RMS(Int)= 0.01002256 Iteration 38 RMS(Cart)= 0.00010956 RMS(Int)= 0.00995517 Iteration 39 RMS(Cart)= 0.00010798 RMS(Int)= 0.00988876 Iteration 40 RMS(Cart)= 0.00010644 RMS(Int)= 0.00982330 Iteration 41 RMS(Cart)= 0.00010493 RMS(Int)= 0.00975876 Iteration 42 RMS(Cart)= 0.00010345 RMS(Int)= 0.00969513 Iteration 43 RMS(Cart)= 0.00010201 RMS(Int)= 0.00963239 Iteration 44 RMS(Cart)= 0.00010059 RMS(Int)= 0.00957052 Iteration 45 RMS(Cart)= 0.00009921 RMS(Int)= 0.00950949 Iteration 46 RMS(Cart)= 0.00009786 RMS(Int)= 0.00944930 Iteration 47 RMS(Cart)= 0.00009653 RMS(Int)= 0.00938992 Iteration 48 RMS(Cart)= 0.00009524 RMS(Int)= 0.00933134 Iteration 49 RMS(Cart)= 0.00009397 RMS(Int)= 0.00927354 Iteration 50 RMS(Cart)= 0.00009272 RMS(Int)= 0.00921650 Iteration 51 RMS(Cart)= 0.00009151 RMS(Int)= 0.00916021 Iteration 52 RMS(Cart)= 0.00009031 RMS(Int)= 0.00910465 Iteration 53 RMS(Cart)= 0.00008914 RMS(Int)= 0.00904982 Iteration 54 RMS(Cart)= 0.00008800 RMS(Int)= 0.00899568 Iteration 55 RMS(Cart)= 0.00008688 RMS(Int)= 0.00894224 Iteration 56 RMS(Cart)= 0.00008578 RMS(Int)= 0.00888947 Iteration 57 RMS(Cart)= 0.00008470 RMS(Int)= 0.00883736 Iteration 58 RMS(Cart)= 0.00008364 RMS(Int)= 0.00878591 Iteration 59 RMS(Cart)= 0.00008261 RMS(Int)= 0.00873509 Iteration 60 RMS(Cart)= 0.00008159 RMS(Int)= 0.00868489 Iteration 61 RMS(Cart)= 0.00008059 RMS(Int)= 0.00863531 Iteration 62 RMS(Cart)= 0.00007961 RMS(Int)= 0.00858633 Iteration 63 RMS(Cart)= 0.00007865 RMS(Int)= 0.00853794 Iteration 64 RMS(Cart)= 0.00007771 RMS(Int)= 0.00849014 Iteration 65 RMS(Cart)= 0.00007679 RMS(Int)= 0.00844289 Iteration 66 RMS(Cart)= 0.00007588 RMS(Int)= 0.00839621 Iteration 67 RMS(Cart)= 0.00007499 RMS(Int)= 0.00835008 Iteration 68 RMS(Cart)= 0.00007411 RMS(Int)= 0.00830448 Iteration 69 RMS(Cart)= 0.00007325 RMS(Int)= 0.00825941 Iteration 70 RMS(Cart)= 0.00007241 RMS(Int)= 0.00821486 Iteration 71 RMS(Cart)= 0.00007158 RMS(Int)= 0.00817082 Iteration 72 RMS(Cart)= 0.00007077 RMS(Int)= 0.00812728 Iteration 73 RMS(Cart)= 0.00006997 RMS(Int)= 0.00808423 Iteration 74 RMS(Cart)= 0.00006918 RMS(Int)= 0.00804166 Iteration 75 RMS(Cart)= 0.00006841 RMS(Int)= 0.00799957 Iteration 76 RMS(Cart)= 0.00006765 RMS(Int)= 0.00795794 Iteration 77 RMS(Cart)= 0.00006691 RMS(Int)= 0.00791677 Iteration 78 RMS(Cart)= 0.00006617 RMS(Int)= 0.00787606 Iteration 79 RMS(Cart)= 0.00006545 RMS(Int)= 0.00783578 Iteration 80 RMS(Cart)= 0.00006474 RMS(Int)= 0.00779595 Iteration 81 RMS(Cart)= 0.00006405 RMS(Int)= 0.00775654 Iteration 82 RMS(Cart)= 0.00006336 RMS(Int)= 0.00771755 Iteration 83 RMS(Cart)= 0.00006269 RMS(Int)= 0.00767897 Iteration 84 RMS(Cart)= 0.00006203 RMS(Int)= 0.00764081 Iteration 85 RMS(Cart)= 0.00006138 RMS(Int)= 0.00760304 Iteration 86 RMS(Cart)= 0.00006073 RMS(Int)= 0.00756567 Iteration 87 RMS(Cart)= 0.00006010 RMS(Int)= 0.00752869 Iteration 88 RMS(Cart)= 0.00005948 RMS(Int)= 0.00749208 Iteration 89 RMS(Cart)= 0.00005887 RMS(Int)= 0.00745586 Iteration 90 RMS(Cart)= 0.00005827 RMS(Int)= 0.00742000 Iteration 91 RMS(Cart)= 0.00005768 RMS(Int)= 0.00738451 Iteration 92 RMS(Cart)= 0.00005710 RMS(Int)= 0.00734937 Iteration 93 RMS(Cart)= 0.00005652 RMS(Int)= 0.00731459 Iteration 94 RMS(Cart)= 0.00005596 RMS(Int)= 0.00728016 Iteration 95 RMS(Cart)= 0.00005540 RMS(Int)= 0.00724606 Iteration 96 RMS(Cart)= 0.00005486 RMS(Int)= 0.00721230 Iteration 97 RMS(Cart)= 0.00005432 RMS(Int)= 0.00717888 Iteration 98 RMS(Cart)= 0.00005379 RMS(Int)= 0.00714578 Iteration 99 RMS(Cart)= 0.00005326 RMS(Int)= 0.00711300 Iteration100 RMS(Cart)= 0.00005275 RMS(Int)= 0.00708054 New curvilinear step not converged. Iteration 1 RMS(Cart)= 0.02530202 RMS(Int)= 0.06309825 Iteration 2 RMS(Cart)= 0.03211721 RMS(Int)= 0.04295091 Iteration 3 RMS(Cart)= 0.03536327 RMS(Int)= 0.02186251 Iteration 4 RMS(Cart)= 0.02604567 RMS(Int)= 0.00698545 Iteration 5 RMS(Cart)= 0.00836467 RMS(Int)= 0.00188702 Iteration 6 RMS(Cart)= 0.00224532 RMS(Int)= 0.00034391 Iteration 7 RMS(Cart)= 0.00030060 RMS(Int)= 0.00020441 Iteration 8 RMS(Cart)= 0.00000731 RMS(Int)= 0.00020430 Iteration 9 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020430 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05897 -0.00040 0.00293 0.00381 0.00522 2.06419 R2 2.06404 -0.00178 0.00166 0.00104 0.00229 2.06633 R3 2.06520 -0.00164 0.00174 0.00117 0.00244 2.06764 R4 2.84757 0.00328 -0.00478 0.00530 -0.00160 2.84597 R5 2.05873 -0.00108 0.00273 0.00173 0.00377 2.06251 R6 2.06521 -0.00163 0.00175 0.00121 0.00247 2.06768 R7 2.06404 -0.00181 0.00166 0.00094 0.00222 2.06626 R8 2.84741 0.00274 -0.00493 0.00318 -0.00302 2.84439 R9 2.06588 -0.00187 0.00170 0.00084 0.00220 2.06808 R10 2.06588 -0.00187 0.00170 0.00085 0.00221 2.06809 R11 2.06295 -0.00156 0.00162 0.00128 0.00239 2.06535 R12 2.84585 0.00125 -0.00460 -0.00138 -0.00543 2.84042 R13 2.07160 0.00331 0.00680 0.00859 0.01196 2.08355 R14 2.07167 0.00324 0.00686 0.00827 0.01182 2.08349 R15 2.85540 0.00645 -0.00061 -0.00406 -0.00305 2.85236 R16 2.48801 0.04512 0.07412 0.08103 0.12274 2.61075 R17 1.77151 0.02396 0.13822 -0.12888 0.06089 1.83240 A1 1.93765 -0.00100 0.00505 0.00045 0.00532 1.94297 A2 1.92758 -0.00105 0.00263 -0.00343 0.00055 1.92813 A3 1.88590 0.00182 -0.00509 0.00448 -0.00241 1.88349 A4 1.92479 -0.00053 0.00329 -0.00073 0.00284 1.92763 A5 1.89008 0.00068 -0.00274 0.00020 -0.00263 1.88745 A6 1.89656 0.00020 -0.00359 -0.00082 -0.00410 1.89246 A7 1.92761 -0.00089 0.00269 -0.00202 0.00145 1.92906 A8 1.93757 -0.00098 0.00502 0.00015 0.00510 1.94267 A9 1.88591 0.00155 -0.00516 0.00265 -0.00359 1.88232 A10 1.92478 -0.00057 0.00328 -0.00086 0.00275 1.92753 A11 1.89660 0.00027 -0.00355 -0.00014 -0.00365 1.89295 A12 1.89010 0.00073 -0.00271 0.00034 -0.00251 1.88759 A13 1.92164 -0.00040 0.00315 0.00096 0.00372 1.92536 A14 1.92304 -0.00067 0.00268 -0.00172 0.00164 1.92468 A15 1.90148 0.00065 -0.00116 0.00279 0.00051 1.90199 A16 1.92302 -0.00067 0.00267 -0.00183 0.00155 1.92457 A17 1.90147 0.00062 -0.00117 0.00259 0.00037 1.90184 A18 1.89268 0.00051 -0.00637 -0.00273 -0.00803 1.88465 A19 1.91794 0.00139 0.00931 0.00669 0.01318 1.93112 A20 1.86628 -0.00452 -0.00712 -0.00922 -0.01319 1.85309 A21 1.95770 0.00910 0.01303 0.02877 0.02913 1.98683 A22 1.86677 -0.00377 -0.00667 -0.00127 -0.00782 1.85895 A23 1.95917 0.00994 0.01403 0.03989 0.03719 1.99636 A24 1.89109 -0.01382 -0.02466 -0.07034 -0.06770 1.82339 A25 1.91036 0.00005 0.00133 -0.00051 0.00095 1.91131 A26 1.91150 0.00061 0.00296 0.00749 0.00742 1.91892 A27 1.92025 -0.00075 -0.00195 -0.00876 -0.00720 1.91306 A28 1.91126 0.00027 0.00277 0.00611 0.00640 1.91766 A29 1.92059 -0.00018 -0.00164 -0.00379 -0.00391 1.91668 A30 1.88974 0.00002 -0.00345 -0.00040 -0.00366 1.88608 A31 3.89515 0.03363 0.30093 0.73581 0.74242 4.63757 A32 2.72674 -0.01391 -0.16047 -0.26388 -0.31879 2.40794 D1 -1.05445 0.00022 0.00153 0.00210 0.00279 -1.05165 D2 3.13322 -0.00051 -0.00448 -0.00967 -0.01028 3.12294 D3 1.05802 -0.00044 -0.00088 -0.00845 -0.00594 1.05208 D4 1.04584 0.00045 0.00309 0.00532 0.00628 1.05212 D5 -1.04968 -0.00028 -0.00292 -0.00645 -0.00680 -1.05647 D6 -3.12487 -0.00021 0.00068 -0.00523 -0.00246 -3.12733 D7 3.13682 0.00032 0.00339 0.00409 0.00584 -3.14052 D8 1.04130 -0.00041 -0.00262 -0.00768 -0.00724 1.03407 D9 -1.03389 -0.00035 0.00097 -0.00646 -0.00290 -1.03679 D10 1.05196 -0.00049 -0.00166 -0.00479 -0.00454 1.04742 D11 -3.13556 0.00045 0.00446 0.00782 0.00915 -3.12641 D12 -1.06030 0.00053 0.00094 0.00878 0.00620 -1.05410 D13 -3.13925 -0.00050 -0.00347 -0.00577 -0.00693 3.13701 D14 -1.04358 0.00043 0.00265 0.00685 0.00676 -1.03681 D15 1.03168 0.00051 -0.00087 0.00780 0.00381 1.03549 D16 -1.04825 -0.00062 -0.00315 -0.00669 -0.00716 -1.05541 D17 1.04742 0.00032 0.00297 0.00593 0.00653 1.05395 D18 3.12268 0.00040 -0.00055 0.00688 0.00358 3.12625 D19 3.14045 0.00024 0.00136 0.00227 0.00275 -3.13999 D20 1.04548 -0.00036 -0.00376 -0.00546 -0.00705 1.03843 D21 -1.04876 -0.00031 -0.00133 -0.00420 -0.00385 -1.05261 D22 -1.04599 0.00051 0.00380 0.00664 0.00780 -1.03820 D23 -3.14096 -0.00009 -0.00132 -0.00109 -0.00200 3.14022 D24 1.04798 -0.00004 0.00110 0.00016 0.00120 1.04918 D25 1.04721 0.00037 0.00257 0.00433 0.00518 1.05239 D26 -1.04776 -0.00024 -0.00255 -0.00340 -0.00462 -1.05238 D27 3.14118 -0.00018 -0.00012 -0.00215 -0.00141 3.13977 D28 1.06132 0.00147 -0.00148 0.00422 0.00135 1.06267 D29 -3.11555 0.00094 -0.00213 -0.00446 -0.00451 -3.12005 D30 -1.02716 0.00117 -0.00183 0.00050 -0.00124 -1.02840 D31 3.11531 -0.00109 0.00233 0.00669 0.00616 3.12148 D32 -1.06156 -0.00162 0.00168 -0.00198 0.00031 -1.06125 D33 1.02683 -0.00140 0.00198 0.00298 0.00358 1.03040 D34 -1.05226 0.00089 0.00114 0.01429 0.00961 -1.04266 D35 1.05405 0.00036 0.00049 0.00562 0.00375 1.05780 D36 -3.14075 0.00059 0.00079 0.01058 0.00702 -3.13373 Item Value Threshold Converged? Maximum Force 0.045120 0.000450 NO RMS Force 0.007259 0.000300 NO Maximum Displacement 0.813363 0.001800 NO RMS Displacement 0.111585 0.001200 NO Predicted change in Energy=-3.218702D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.343339 0.378427 1.315154 2 1 0 -2.741931 1.393519 1.377434 3 1 0 -2.691643 -0.237367 2.148897 4 1 0 -1.249775 0.397856 1.285094 5 6 0 -4.348579 -0.275594 0.050619 6 1 0 -4.707864 0.751032 0.141029 7 1 0 -4.693406 -0.721573 -0.887148 8 1 0 -4.665680 -0.883932 0.902051 9 6 0 -2.299570 -1.631700 -0.109370 10 1 0 -2.671334 -2.063582 -1.043684 11 1 0 -1.206144 -1.587130 -0.120007 12 1 0 -2.646266 -2.219850 0.744085 13 6 0 -2.364041 0.576518 -1.140973 14 1 0 -1.262428 0.545529 -1.107120 15 1 0 -2.739513 0.071104 -2.046051 16 7 0 -2.843935 -0.238170 0.035580 17 1 0 -2.946963 2.043144 -1.874405 18 8 0 -2.893983 1.834637 -0.928909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092322 0.000000 3 H 1.093456 1.804847 0.000000 4 H 1.094150 1.796219 1.796844 0.000000 5 C 2.459224 2.669774 2.673887 3.402947 0.000000 6 H 2.666155 2.409642 3.012244 3.659507 1.091431 7 H 3.403373 3.661994 3.668662 4.222600 1.094171 8 H 2.675345 3.018871 2.422704 3.668529 1.093420 9 C 2.464102 3.399739 2.682846 2.676882 2.462328 10 H 3.411027 4.221178 3.678050 3.674604 2.684688 11 H 2.686320 3.672226 3.029273 2.432362 3.409419 12 H 2.677485 3.669703 2.430184 3.015835 2.675611 13 C 2.464190 2.674447 3.404847 2.675689 2.466653 14 H 2.657763 3.013474 3.641048 2.396801 3.396900 15 H 3.398397 3.670019 4.206547 3.663688 2.665580 16 N 1.506021 2.115039 2.118798 2.123008 1.505184 17 H 3.648141 3.322425 4.631725 3.945865 3.323671 18 O 2.731222 2.353066 3.715782 3.109592 2.743793 6 7 8 9 10 6 H 0.000000 7 H 1.796085 0.000000 8 H 1.803897 1.796765 0.000000 9 C 3.397056 2.676513 2.679665 0.000000 10 H 3.670565 2.431927 3.025702 1.094382 0.000000 11 H 4.218671 3.674057 3.675252 1.094386 1.796377 12 H 3.666061 3.016047 2.426450 1.092934 1.794761 13 C 2.677217 2.678696 3.406524 2.438153 2.659704 14 H 3.670304 3.664089 4.202648 2.609884 2.965890 15 H 3.019938 2.406053 3.648770 2.616070 2.359295 16 N 2.112787 2.122651 2.118144 1.503087 2.127611 17 H 2.971918 3.415904 4.385256 4.127826 4.198961 18 O 2.368360 3.126320 3.725848 3.611158 3.906259 11 12 13 14 15 11 H 0.000000 12 H 1.794698 0.000000 13 C 2.657907 3.384194 0.000000 14 H 2.350701 3.604066 1.102568 0.000000 15 H 2.968266 3.611374 1.102537 1.813409 0.000000 16 N 2.127501 2.113790 1.509402 2.102644 2.107069 17 H 4.391725 5.011988 1.740320 2.381016 1.990337 18 O 3.900206 4.393078 1.381547 2.086990 2.093303 16 17 18 16 N 0.000000 17 H 2.977088 0.000000 18 O 2.286760 0.969662 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.423208 1.264676 0.817469 2 1 0 0.465347 1.854492 0.581350 3 1 0 -1.338656 1.803977 0.559096 4 1 0 -0.428576 0.987756 1.875982 5 6 0 -0.364205 0.357105 -1.467397 6 1 0 0.520531 0.967056 -1.658245 7 1 0 -0.323638 -0.569760 -2.047471 8 1 0 -1.282090 0.907619 -1.690978 9 6 0 -1.566745 -0.857086 0.305367 10 1 0 -1.514305 -1.768437 -0.298256 11 1 0 -1.558554 -1.106170 1.370999 12 1 0 -2.466595 -0.289023 0.056208 13 6 0 0.869865 -0.778289 0.341561 14 1 0 0.790307 -1.023500 1.413568 15 1 0 0.843688 -1.695321 -0.269957 16 7 0 -0.374034 0.003604 -0.004346 17 1 0 2.528057 -0.639856 -0.168291 18 8 0 1.911060 0.078437 0.040552 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5890822 2.8073753 2.7921184 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 287.9527595598 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 150 RedAO= T NBF= 150 NBsUse= 150 1.00D-06 NBFU= 150 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.383401951 A.U. after 13 cycles Convg = 0.8794D-08 -V/T = 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001084635 0.002053532 0.001502661 2 1 0.001927607 -0.002613216 0.001912053 3 1 0.001033170 0.002359550 -0.001180085 4 1 -0.002413553 0.000274777 0.001235535 5 6 -0.002708009 0.000535107 0.000195532 6 1 -0.001071149 -0.003445018 -0.000035162 7 1 -0.000370208 0.000615942 0.002532659 8 1 -0.000393413 0.001666017 -0.002261357 9 6 0.000190154 -0.002826008 0.002068984 10 1 0.000911357 0.000101425 0.002574675 11 1 -0.002585110 -0.000959313 0.000316962 12 1 0.001823622 -0.000800642 -0.002505915 13 6 0.005288759 -0.017437416 0.022226146 14 1 -0.002798602 0.000290963 -0.001901722 15 1 0.002194837 0.002725204 0.002428784 16 7 0.003226536 -0.014225299 0.000495626 17 1 -0.012039980 0.031708010 0.004631512 18 8 0.006699348 -0.000023614 -0.034236890 ------------------------------------------------------------------- Cartesian Forces: Max 0.034236890 RMS 0.008128896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.047790352 RMS 0.007798644 Search for a local minimum. Step number 5 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -2.98D-03 DEPred=-3.22D-02 R= 9.25D-02 Trust test= 9.25D-02 RLast= 8.25D-01 DXMaxT set to 4.24D-01 ITU= -1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00222 0.00230 0.00230 0.00230 0.00230 Eigenvalues --- 0.03167 0.04699 0.04738 0.04882 0.05818 Eigenvalues --- 0.05924 0.05945 0.05948 0.05970 0.05976 Eigenvalues --- 0.06460 0.07256 0.10161 0.14256 0.14525 Eigenvalues --- 0.15918 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16025 Eigenvalues --- 0.16674 0.26492 0.28412 0.28516 0.28530 Eigenvalues --- 0.31490 0.37019 0.37222 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37246 0.39999 0.45974 RFO step: Lambda=-2.53770582D-02 EMin= 2.22342442D-03 Quartic linear search produced a step of -0.44811. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.648 Iteration 1 RMS(Cart)= 0.06114419 RMS(Int)= 0.03363756 Iteration 2 RMS(Cart)= 0.04188095 RMS(Int)= 0.01152584 Iteration 3 RMS(Cart)= 0.01875818 RMS(Int)= 0.00098956 Iteration 4 RMS(Cart)= 0.00098307 RMS(Int)= 0.00015189 Iteration 5 RMS(Cart)= 0.00000134 RMS(Int)= 0.00015188 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015188 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06419 -0.00629 -0.00234 -0.00703 -0.00937 2.05482 R2 2.06633 -0.00256 -0.00102 -0.00939 -0.01042 2.05591 R3 2.06764 -0.00244 -0.00109 -0.00900 -0.01009 2.05755 R4 2.84597 0.00276 0.00072 0.01889 0.01961 2.86557 R5 2.06251 -0.00289 -0.00169 -0.00670 -0.00839 2.05411 R6 2.06768 -0.00231 -0.00111 -0.00882 -0.00993 2.05776 R7 2.06626 -0.00257 -0.00100 -0.00953 -0.01052 2.05574 R8 2.84439 0.00456 0.00135 0.01826 0.01962 2.86400 R9 2.06808 -0.00255 -0.00099 -0.00989 -0.01088 2.05720 R10 2.06809 -0.00262 -0.00099 -0.00995 -0.01093 2.05716 R11 2.06535 -0.00210 -0.00107 -0.00827 -0.00934 2.05601 R12 2.84042 0.00404 0.00243 0.01126 0.01369 2.85411 R13 2.08355 -0.00287 -0.00536 0.00740 0.00205 2.08560 R14 2.08349 -0.00399 -0.00530 0.00607 0.00077 2.08427 R15 2.85236 0.01539 0.00137 0.03819 0.03955 2.89191 R16 2.61075 0.02964 -0.05500 0.32352 0.26851 2.87926 R17 1.83240 0.00296 -0.02728 0.09896 0.07168 1.90407 A1 1.94297 -0.00166 -0.00238 -0.00680 -0.00925 1.93372 A2 1.92813 -0.00128 -0.00024 -0.00828 -0.00857 1.91955 A3 1.88349 0.00195 0.00108 0.01399 0.01502 1.89851 A4 1.92763 -0.00117 -0.00127 -0.00524 -0.00653 1.92111 A5 1.88745 0.00106 0.00118 0.00493 0.00607 1.89352 A6 1.89246 0.00131 0.00184 0.00243 0.00424 1.89670 A7 1.92906 -0.00149 -0.00065 -0.00691 -0.00761 1.92145 A8 1.94267 -0.00180 -0.00229 -0.00690 -0.00925 1.93342 A9 1.88232 0.00286 0.00161 0.01386 0.01541 1.89773 A10 1.92753 -0.00135 -0.00123 -0.00642 -0.00766 1.91987 A11 1.89295 0.00108 0.00164 0.00254 0.00415 1.89709 A12 1.88759 0.00095 0.00113 0.00488 0.00597 1.89355 A13 1.92536 -0.00064 -0.00167 -0.00195 -0.00363 1.92173 A14 1.92468 -0.00183 -0.00073 -0.00715 -0.00791 1.91677 A15 1.90199 0.00061 -0.00023 0.00555 0.00530 1.90730 A16 1.92457 -0.00177 -0.00070 -0.00711 -0.00782 1.91675 A17 1.90184 0.00054 -0.00017 0.00520 0.00502 1.90685 A18 1.88465 0.00323 0.00360 0.00593 0.00951 1.89416 A19 1.93112 -0.00273 -0.00591 -0.01043 -0.01726 1.91386 A20 1.85309 -0.00212 0.00591 -0.03283 -0.02713 1.82596 A21 1.98683 -0.01047 -0.01305 0.04478 0.03207 2.01890 A22 1.85895 -0.00327 0.00350 -0.02730 -0.02406 1.83490 A23 1.99636 -0.01230 -0.01666 0.05082 0.03437 2.03072 A24 1.82339 0.03464 0.03034 -0.03979 -0.00922 1.81417 A25 1.91131 0.00102 -0.00043 0.00284 0.00244 1.91375 A26 1.91892 -0.00158 -0.00332 0.00183 -0.00148 1.91744 A27 1.91306 0.00015 0.00323 -0.00752 -0.00430 1.90876 A28 1.91766 -0.00064 -0.00287 0.00266 -0.00020 1.91746 A29 1.91668 -0.00013 0.00175 -0.00154 0.00021 1.91690 A30 1.88608 0.00117 0.00164 0.00166 0.00329 1.88937 A31 4.63757 -0.04779 -0.33268 -0.15661 -0.48929 4.14828 A32 2.40794 0.00120 0.14285 -0.16975 -0.02689 2.38105 D1 -1.05165 -0.00042 -0.00125 0.00009 -0.00117 -1.05282 D2 3.12294 0.00072 0.00461 -0.00614 -0.00154 3.12140 D3 1.05208 0.00015 0.00266 -0.00471 -0.00206 1.05002 D4 1.05212 -0.00068 -0.00281 0.00275 -0.00005 1.05208 D5 -1.05647 0.00046 0.00305 -0.00348 -0.00041 -1.05689 D6 -3.12733 -0.00011 0.00110 -0.00205 -0.00094 -3.12827 D7 -3.14052 -0.00073 -0.00262 0.00067 -0.00195 3.14071 D8 1.03407 0.00041 0.00324 -0.00556 -0.00232 1.03174 D9 -1.03679 -0.00016 0.00130 -0.00413 -0.00285 -1.03964 D10 1.04742 0.00074 0.00204 -0.00165 0.00039 1.04781 D11 -3.12641 -0.00096 -0.00410 0.00408 -0.00001 -3.12642 D12 -1.05410 0.00000 -0.00278 0.00680 0.00403 -1.05008 D13 3.13701 0.00119 0.00310 -0.00060 0.00251 3.13952 D14 -1.03681 -0.00052 -0.00303 0.00512 0.00211 -1.03471 D15 1.03549 0.00045 -0.00171 0.00784 0.00615 1.04164 D16 -1.05541 0.00073 0.00321 -0.00406 -0.00087 -1.05628 D17 1.05395 -0.00098 -0.00293 0.00167 -0.00127 1.05268 D18 3.12625 -0.00001 -0.00160 0.00439 0.00277 3.12902 D19 -3.13999 -0.00002 -0.00123 0.00198 0.00075 -3.13924 D20 1.03843 0.00012 0.00316 -0.00438 -0.00121 1.03722 D21 -1.05261 -0.00005 0.00172 -0.00507 -0.00334 -1.05595 D22 -1.03820 -0.00011 -0.00349 0.00608 0.00258 -1.03562 D23 3.14022 0.00003 0.00090 -0.00028 0.00062 3.14084 D24 1.04918 -0.00014 -0.00054 -0.00097 -0.00151 1.04766 D25 1.05239 -0.00005 -0.00232 0.00396 0.00163 1.05402 D26 -1.05238 0.00009 0.00207 -0.00241 -0.00033 -1.05271 D27 3.13977 -0.00008 0.00063 -0.00309 -0.00246 3.13731 D28 1.06267 0.00204 -0.00061 0.01628 0.01529 1.07797 D29 -3.12005 0.00331 0.00202 0.01410 0.01574 -3.10431 D30 -1.02840 0.00316 0.00055 0.01743 0.01761 -1.01078 D31 3.12148 -0.00373 -0.00276 -0.02506 -0.02749 3.09398 D32 -1.06125 -0.00246 -0.00014 -0.02724 -0.02704 -1.08829 D33 1.03040 -0.00261 -0.00160 -0.02391 -0.02517 1.00523 D34 -1.04266 -0.00196 -0.00430 0.00007 -0.00420 -1.04686 D35 1.05780 -0.00069 -0.00168 -0.00211 -0.00375 1.05405 D36 -3.13373 -0.00084 -0.00314 0.00122 -0.00188 -3.13561 Item Value Threshold Converged? Maximum Force 0.047790 0.000450 NO RMS Force 0.007799 0.000300 NO Maximum Displacement 0.894379 0.001800 NO RMS Displacement 0.113727 0.001200 NO Predicted change in Energy=-2.203706D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.337472 0.388740 1.294270 2 1 0 -2.727249 1.402772 1.340859 3 1 0 -2.676693 -0.195008 2.147375 4 1 0 -1.249263 0.409407 1.264586 5 6 0 -4.360143 -0.313222 0.046047 6 1 0 -4.736589 0.704774 0.105378 7 1 0 -4.707726 -0.787750 -0.870332 8 1 0 -4.678664 -0.893367 0.909410 9 6 0 -2.294665 -1.674186 -0.076595 10 1 0 -2.662891 -2.138231 -0.989928 11 1 0 -1.206938 -1.632747 -0.090130 12 1 0 -2.631479 -2.242640 0.787780 13 6 0 -2.362867 0.523802 -1.187936 14 1 0 -1.261790 0.466275 -1.139292 15 1 0 -2.725518 -0.040154 -2.063681 16 7 0 -2.845266 -0.271627 0.027179 17 1 0 -2.889885 2.516429 -1.781951 18 8 0 -2.961293 1.909602 -0.980761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087362 0.000000 3 H 1.087943 1.790509 0.000000 4 H 1.088810 1.782423 1.783869 0.000000 5 C 2.478307 2.699540 2.695098 3.418274 0.000000 6 H 2.696127 2.459891 3.036861 3.686793 1.086990 7 H 3.418733 3.689179 3.685511 4.236983 1.088918 8 H 2.696868 3.044080 2.455229 3.685669 1.087851 9 C 2.477250 3.415256 2.698139 2.689422 2.476582 10 H 3.421848 4.239742 3.690390 3.683970 2.698993 11 H 2.698348 3.684216 3.038701 2.451008 3.420875 12 H 2.695762 3.688373 2.458321 3.028402 2.694643 13 C 2.486007 2.701882 3.426291 2.695934 2.492475 14 H 2.661828 3.029149 3.638876 2.404583 3.407702 15 H 3.407399 3.697693 4.214185 3.668623 2.682819 16 N 1.516397 2.131501 2.128266 2.131246 1.515565 17 H 3.780920 3.319431 4.778801 4.051243 3.675616 18 O 2.806767 2.387797 3.780954 3.197376 2.819940 6 7 8 9 10 6 H 0.000000 7 H 1.783387 0.000000 8 H 1.789938 1.783110 0.000000 9 C 3.414023 2.690474 2.695428 0.000000 10 H 3.685457 2.453457 3.036529 1.088626 0.000000 11 H 4.238002 3.684868 3.687633 1.088600 1.784643 12 H 3.685703 3.029330 2.454851 1.087992 1.781049 13 C 2.709237 2.705440 3.430764 2.463915 2.686194 14 H 3.698691 3.676873 4.209611 2.603407 2.961223 15 H 3.050270 2.431488 3.658145 2.608487 2.357710 16 N 2.129924 2.130884 2.127496 1.510332 2.133537 17 H 3.202252 3.879844 4.697857 4.563308 4.727017 18 O 2.404784 3.215265 3.791931 3.755722 4.058827 11 12 13 14 15 11 H 0.000000 12 H 1.781015 0.000000 13 C 2.681800 3.410103 0.000000 14 H 2.347262 3.595535 1.103651 0.000000 15 H 2.955899 3.604250 1.102947 1.803736 0.000000 16 N 2.133196 2.123467 1.530333 2.100606 2.107039 17 H 4.786463 5.414705 2.145033 2.695707 2.577306 18 O 4.052063 4.525221 1.523639 2.235315 2.242734 16 17 18 16 N 0.000000 17 H 3.323883 0.000000 18 O 2.405652 1.007593 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.379396 0.932391 1.196986 2 1 0 0.533065 1.523023 1.166568 3 1 0 -1.256654 1.574306 1.152442 4 1 0 -0.402723 0.330125 2.103760 5 6 0 -0.370073 0.821677 -1.278829 6 1 0 0.539778 1.416294 -1.290997 7 1 0 -0.383720 0.141376 -2.128974 8 1 0 -1.249563 1.461568 -1.300187 9 6 0 -1.646353 -0.848497 0.030785 10 1 0 -1.650839 -1.511764 -0.832443 11 1 0 -1.657934 -1.430996 0.950357 12 1 0 -2.514833 -0.193994 -0.002304 13 6 0 0.816411 -0.921201 0.050480 14 1 0 0.688177 -1.496608 0.983491 15 1 0 0.705443 -1.592462 -0.817614 16 7 0 -0.400705 0.004940 -0.002530 17 1 0 2.893756 -0.417729 -0.129288 18 8 0 2.004682 0.032009 0.020795 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5461667 2.6473795 2.6384064 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 282.2480190320 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 150 RedAO= T NBF= 150 NBsUse= 150 1.00D-06 NBFU= 150 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.379131690 A.U. after 14 cycles Convg = 0.6745D-08 -V/T = 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000900286 -0.000237518 -0.001093395 2 1 -0.000302525 -0.000016568 -0.000872644 3 1 -0.000660850 -0.001110208 0.000773582 4 1 0.001139817 -0.000374602 -0.000145194 5 6 0.001389527 0.000479712 0.000009486 6 1 0.000878623 0.000478343 -0.000342960 7 1 -0.000051203 -0.000724312 -0.000925794 8 1 0.000156135 -0.000911396 0.001292600 9 6 -0.000637616 0.002882289 -0.000308469 10 1 -0.000811239 -0.000431148 -0.001076476 11 1 0.001367601 0.000234593 0.000257080 12 1 -0.000514056 -0.000382612 0.001074540 13 6 -0.020261869 0.037256855 0.010447545 14 1 -0.006448093 0.010839230 -0.002403828 15 1 -0.001346743 0.012261506 0.001176572 16 7 -0.001498534 0.007273302 -0.002078276 17 1 0.003008810 -0.028657970 0.021012378 18 8 0.025492501 -0.038859495 -0.026796745 ------------------------------------------------------------------- Cartesian Forces: Max 0.038859495 RMS 0.010940639 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.074769771 RMS 0.009466303 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 6 5 DE= 4.27D-03 DEPred=-2.20D-02 R=-1.94D-01 Trust test=-1.94D-01 RLast= 5.74D-01 DXMaxT set to 2.12D-01 ITU= -1 -1 1 0 1 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.60130. Iteration 1 RMS(Cart)= 0.05168480 RMS(Int)= 0.01072688 Iteration 2 RMS(Cart)= 0.01776642 RMS(Int)= 0.00107974 Iteration 3 RMS(Cart)= 0.00081910 RMS(Int)= 0.00003437 Iteration 4 RMS(Cart)= 0.00000113 RMS(Int)= 0.00003436 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003436 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05482 0.00142 0.00564 0.00000 0.00564 2.06045 R2 2.05591 0.00141 0.00626 0.00000 0.00626 2.06218 R3 2.05755 0.00114 0.00607 0.00000 0.00607 2.06362 R4 2.86557 -0.00150 -0.01179 0.00000 -0.01179 2.85379 R5 2.05411 0.00012 0.00505 0.00000 0.00505 2.05916 R6 2.05776 0.00111 0.00597 0.00000 0.00597 2.06373 R7 2.05574 0.00147 0.00633 0.00000 0.00633 2.06207 R8 2.86400 -0.00235 -0.01180 0.00000 -0.01180 2.85221 R9 2.05720 0.00136 0.00654 0.00000 0.00654 2.06375 R10 2.05716 0.00137 0.00657 0.00000 0.00657 2.06373 R11 2.05601 0.00121 0.00562 0.00000 0.00562 2.06162 R12 2.85411 -0.00235 -0.00823 0.00000 -0.00823 2.84588 R13 2.08560 -0.00711 -0.00123 0.00000 -0.00123 2.08437 R14 2.08427 -0.00676 -0.00047 0.00000 -0.00047 2.08380 R15 2.89191 -0.00652 -0.02378 0.00000 -0.02378 2.86813 R16 2.87926 -0.07477 -0.16146 0.00000 -0.16146 2.71780 R17 1.90407 -0.03375 -0.04310 0.00000 -0.04310 1.86097 A1 1.93372 0.00064 0.00556 0.00000 0.00557 1.93930 A2 1.91955 0.00060 0.00515 0.00000 0.00517 1.92472 A3 1.89851 -0.00086 -0.00903 0.00000 -0.00902 1.88949 A4 1.92111 0.00032 0.00392 0.00000 0.00393 1.92504 A5 1.89352 -0.00062 -0.00365 0.00000 -0.00364 1.88988 A6 1.89670 -0.00014 -0.00255 0.00000 -0.00255 1.89416 A7 1.92145 0.00063 0.00458 0.00000 0.00459 1.92604 A8 1.93342 0.00094 0.00556 0.00000 0.00558 1.93899 A9 1.89773 -0.00127 -0.00927 0.00000 -0.00925 1.88848 A10 1.91987 0.00040 0.00460 0.00000 0.00461 1.92448 A11 1.89709 -0.00014 -0.00249 0.00000 -0.00249 1.89461 A12 1.89355 -0.00062 -0.00359 0.00000 -0.00358 1.88997 A13 1.92173 0.00040 0.00218 0.00000 0.00219 1.92391 A14 1.91677 0.00024 0.00476 0.00000 0.00476 1.92153 A15 1.90730 -0.00028 -0.00319 0.00000 -0.00318 1.90411 A16 1.91675 0.00018 0.00471 0.00000 0.00471 1.92146 A17 1.90685 -0.00013 -0.00302 0.00000 -0.00301 1.90384 A18 1.89416 -0.00042 -0.00572 0.00000 -0.00571 1.88845 A19 1.91386 -0.00216 0.01038 0.00000 0.01061 1.92447 A20 1.82596 0.01172 0.01631 0.00000 0.01642 1.84238 A21 2.01890 -0.00799 -0.01929 0.00000 -0.01926 1.99965 A22 1.83490 0.01103 0.01446 0.00000 0.01457 1.84946 A23 2.03072 -0.00677 -0.02067 0.00000 -0.02065 2.01008 A24 1.81417 -0.00100 0.00554 0.00000 0.00556 1.81974 A25 1.91375 -0.00045 -0.00147 0.00000 -0.00147 1.91228 A26 1.91744 0.00030 0.00089 0.00000 0.00089 1.91833 A27 1.90876 0.00017 0.00258 0.00000 0.00258 1.91134 A28 1.91746 -0.00002 0.00012 0.00000 0.00012 1.91758 A29 1.91690 0.00023 -0.00013 0.00000 -0.00013 1.91677 A30 1.88937 -0.00022 -0.00198 0.00000 -0.00198 1.88739 A31 4.14828 0.01432 0.29421 0.00000 0.29421 4.44249 A32 2.38105 -0.00743 0.01617 0.00000 0.01617 2.39722 D1 -1.05282 -0.00006 0.00070 0.00000 0.00070 -1.05212 D2 3.12140 0.00007 0.00092 0.00000 0.00092 3.12232 D3 1.05002 0.00006 0.00124 0.00000 0.00124 1.05126 D4 1.05208 -0.00015 0.00003 0.00000 0.00002 1.05210 D5 -1.05689 -0.00002 0.00025 0.00000 0.00025 -1.05664 D6 -3.12827 -0.00003 0.00057 0.00000 0.00056 -3.12771 D7 3.14071 -0.00020 0.00118 0.00000 0.00118 -3.14130 D8 1.03174 -0.00007 0.00140 0.00000 0.00140 1.03314 D9 -1.03964 -0.00009 0.00171 0.00000 0.00172 -1.03793 D10 1.04781 0.00014 -0.00024 0.00000 -0.00024 1.04757 D11 -3.12642 0.00022 0.00001 0.00000 0.00001 -3.12641 D12 -1.05008 0.00007 -0.00242 0.00000 -0.00242 -1.05250 D13 3.13952 0.00009 -0.00151 0.00000 -0.00151 3.13801 D14 -1.03471 0.00016 -0.00127 0.00000 -0.00127 -1.03598 D15 1.04164 0.00001 -0.00370 0.00000 -0.00370 1.03794 D16 -1.05628 0.00012 0.00052 0.00000 0.00053 -1.05575 D17 1.05268 0.00019 0.00077 0.00000 0.00077 1.05345 D18 3.12902 0.00005 -0.00166 0.00000 -0.00166 3.12736 D19 -3.13924 -0.00034 -0.00045 0.00000 -0.00045 -3.13969 D20 1.03722 0.00005 0.00073 0.00000 0.00073 1.03795 D21 -1.05595 -0.00009 0.00201 0.00000 0.00201 -1.05394 D22 -1.03562 -0.00010 -0.00155 0.00000 -0.00155 -1.03717 D23 3.14084 0.00028 -0.00037 0.00000 -0.00037 3.14046 D24 1.04766 0.00015 0.00091 0.00000 0.00091 1.04857 D25 1.05402 -0.00021 -0.00098 0.00000 -0.00098 1.05304 D26 -1.05271 0.00018 0.00020 0.00000 0.00020 -1.05251 D27 3.13731 0.00004 0.00148 0.00000 0.00148 3.13879 D28 1.07797 -0.00317 -0.00920 0.00000 -0.00914 1.06883 D29 -3.10431 -0.00347 -0.00947 0.00000 -0.00941 -3.11371 D30 -1.01078 -0.00350 -0.01059 0.00000 -0.01053 -1.02132 D31 3.09398 0.00401 0.01653 0.00000 0.01647 3.11045 D32 -1.08829 0.00370 0.01626 0.00000 0.01620 -1.07209 D33 1.00523 0.00367 0.01513 0.00000 0.01507 1.02031 D34 -1.04686 0.00100 0.00253 0.00000 0.00253 -1.04433 D35 1.05405 0.00069 0.00226 0.00000 0.00226 1.05631 D36 -3.13561 0.00067 0.00113 0.00000 0.00113 -3.13448 Item Value Threshold Converged? Maximum Force 0.074770 0.000450 NO RMS Force 0.009466 0.000300 NO Maximum Displacement 0.522872 0.001800 NO RMS Displacement 0.068100 0.001200 NO Predicted change in Energy=-3.082823D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.341151 0.381521 1.308588 2 1 0 -2.736432 1.396119 1.365105 3 1 0 -2.685861 -0.222073 2.149833 4 1 0 -1.249720 0.401662 1.278894 5 6 0 -4.352998 -0.291351 0.049636 6 1 0 -4.719373 0.731869 0.128058 7 1 0 -4.698697 -0.748387 -0.880009 8 1 0 -4.670716 -0.888977 0.905565 9 6 0 -2.297151 -1.649072 -0.095842 10 1 0 -2.667266 -2.093476 -1.022219 11 1 0 -1.206001 -1.605536 -0.107448 12 1 0 -2.639943 -2.229926 0.761657 13 6 0 -2.363311 0.555939 -1.158051 14 1 0 -1.261803 0.514499 -1.118410 15 1 0 -2.733451 0.027412 -2.052257 16 7 0 -2.844277 -0.251963 0.033386 17 1 0 -2.927722 2.239737 -1.857413 18 8 0 -2.920520 1.864873 -0.946795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090344 0.000000 3 H 1.091258 1.799138 0.000000 4 H 1.092021 1.790724 1.791670 0.000000 5 C 2.466829 2.681659 2.682345 3.409058 0.000000 6 H 2.678122 2.429726 3.022044 3.670417 1.089660 7 H 3.409498 3.672864 3.675386 4.228348 1.092076 8 H 2.683927 3.028909 2.435695 3.675369 1.091199 9 C 2.469345 3.405954 2.688955 2.681887 2.468011 10 H 3.415350 4.228637 3.682989 3.678351 2.690394 11 H 2.691118 3.677032 3.033031 2.439815 3.413993 12 H 2.684784 3.677181 2.441437 3.020845 2.683209 13 C 2.472897 2.685412 3.413420 2.683764 2.476946 14 H 2.659510 3.019873 3.640315 2.399988 3.401354 15 H 3.402142 3.681267 4.209758 3.665799 2.672545 16 N 1.510158 2.121622 2.122578 2.126294 1.509323 17 H 3.717606 3.336601 4.709249 4.003828 3.474861 18 O 2.760933 2.366115 3.741592 3.144241 2.773836 6 7 8 9 10 6 H 0.000000 7 H 1.791029 0.000000 8 H 1.798340 1.791319 0.000000 9 C 3.403847 2.682085 2.685958 0.000000 10 H 3.676527 2.440533 3.030013 1.092087 0.000000 11 H 4.226430 3.678380 3.680204 1.092079 1.791699 12 H 3.673923 3.021341 2.437805 1.090964 1.789295 13 C 2.689992 2.689350 3.416198 2.448416 2.670251 14 H 3.681810 3.669327 4.205580 2.607418 2.964138 15 H 3.032147 2.416241 3.652598 2.613143 2.358712 16 N 2.119640 2.125936 2.121877 1.505975 2.129978 17 H 3.070143 3.608401 4.523376 4.315506 4.420647 18 O 2.382201 3.161567 3.752081 3.668858 3.967159 11 12 13 14 15 11 H 0.000000 12 H 1.789244 0.000000 13 C 2.667416 3.394532 0.000000 14 H 2.349406 3.600804 1.103000 0.000000 15 H 2.963428 3.608660 1.102701 1.809716 0.000000 16 N 2.129775 2.117657 1.517747 2.101980 2.107187 17 H 4.562108 5.188472 1.908623 2.509553 2.229369 18 O 3.960785 4.445774 1.438199 2.145763 2.152511 16 17 18 16 N 0.000000 17 H 3.129002 0.000000 18 O 2.334001 0.984785 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.407755 1.187806 0.933103 2 1 0 0.490271 1.780492 0.756685 3 1 0 -1.308613 1.768799 0.728787 4 1 0 -0.420886 0.817168 1.960218 5 6 0 -0.366064 0.490287 -1.432690 6 1 0 0.528726 1.095819 -1.574262 7 1 0 -0.346019 -0.377729 -2.095092 8 1 0 -1.269233 1.077502 -1.606415 9 6 0 -1.598728 -0.857044 0.227526 10 1 0 -1.567853 -1.709178 -0.454799 11 1 0 -1.598998 -1.202570 1.263503 12 1 0 -2.486582 -0.253484 0.033534 13 6 0 0.849227 -0.835955 0.270076 14 1 0 0.749702 -1.176034 1.314609 15 1 0 0.790539 -1.695190 -0.418562 16 7 0 -0.384951 0.003819 -0.004037 17 1 0 2.689592 -0.558099 -0.152648 18 8 0 1.947991 0.061901 0.035577 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5720232 2.7412906 2.7289112 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 285.5615469624 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 150 RedAO= T NBF= 150 NBsUse= 150 1.00D-06 NBFU= 150 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.389500235 A.U. after 13 cycles Convg = 0.6536D-08 -V/T = 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000328266 0.001203643 0.000664825 2 1 0.001049424 -0.001631408 0.000750924 3 1 0.000340272 0.000930927 -0.000545908 4 1 -0.001055931 0.000030895 0.000635450 5 6 -0.001092039 0.000476642 0.000180539 6 1 -0.000239436 -0.001928313 -0.000151110 7 1 -0.000266087 0.000167441 0.001170917 8 1 -0.000124366 0.000593259 -0.000860299 9 6 -0.000202604 -0.000473410 0.001136711 10 1 0.000232649 -0.000103175 0.001129674 11 1 -0.001001321 -0.000500623 0.000264739 12 1 0.000936944 -0.000608004 -0.001023185 13 6 -0.010569958 0.012965373 0.016156793 14 1 -0.004617933 0.004968364 -0.001982490 15 1 0.000765178 0.007210063 0.002016287 16 7 0.001356025 -0.004493381 -0.001019090 17 1 -0.004087364 0.004988758 0.016570934 18 8 0.018248283 -0.023797052 -0.035095711 ------------------------------------------------------------------- Cartesian Forces: Max 0.035095711 RMS 0.007626925 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.024151064 RMS 0.004530709 Search for a local minimum. Step number 7 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 5 7 ITU= 0 -1 -1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00232 Eigenvalues --- 0.04611 0.04717 0.04878 0.05425 0.05798 Eigenvalues --- 0.05893 0.05918 0.05923 0.05926 0.05932 Eigenvalues --- 0.06452 0.07153 0.14223 0.14470 0.14989 Eigenvalues --- 0.15974 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16258 Eigenvalues --- 0.17813 0.28277 0.28500 0.28518 0.29648 Eigenvalues --- 0.36522 0.37137 0.37225 0.37229 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.38016 0.42326 0.48298 RFO step: Lambda=-1.65857669D-02 EMin= 2.29997993D-03 Quartic linear search produced a step of 0.00008. Maximum step size ( 0.212) exceeded in Quadratic search. -- Step size scaled by 0.481 Iteration 1 RMS(Cart)= 0.03405776 RMS(Int)= 0.00186475 Iteration 2 RMS(Cart)= 0.00252027 RMS(Int)= 0.00019455 Iteration 3 RMS(Cart)= 0.00000748 RMS(Int)= 0.00019433 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019433 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06045 -0.00302 0.00000 -0.00465 -0.00465 2.05580 R2 2.06218 -0.00104 0.00000 -0.00038 -0.00038 2.06180 R3 2.06362 -0.00108 0.00000 -0.00046 -0.00046 2.06316 R4 2.85379 0.00112 0.00000 -0.00050 -0.00050 2.85328 R5 2.05916 -0.00174 0.00000 -0.00196 -0.00196 2.05720 R6 2.06373 -0.00098 0.00000 -0.00034 -0.00034 2.06339 R7 2.06207 -0.00097 0.00000 -0.00027 -0.00027 2.06180 R8 2.85221 0.00174 0.00000 0.00143 0.00143 2.85364 R9 2.06375 -0.00099 0.00000 -0.00022 -0.00022 2.06353 R10 2.06373 -0.00102 0.00000 -0.00027 -0.00027 2.06347 R11 2.06162 -0.00078 0.00000 -0.00013 -0.00013 2.06149 R12 2.84588 0.00142 0.00000 0.00220 0.00220 2.84808 R13 2.08437 -0.00487 0.00000 -0.00886 -0.00886 2.07551 R14 2.08380 -0.00535 0.00000 -0.00956 -0.00956 2.07425 R15 2.86813 0.00544 0.00000 0.00775 0.00775 2.87588 R16 2.71780 -0.02415 0.00001 -0.09899 -0.09898 2.61882 R17 1.86097 -0.01340 0.00000 -0.04407 -0.04407 1.81691 A1 1.93930 -0.00065 0.00000 -0.00254 -0.00254 1.93675 A2 1.92472 -0.00055 0.00000 -0.00028 -0.00029 1.92443 A3 1.88949 0.00084 0.00000 0.00106 0.00106 1.89055 A4 1.92504 -0.00050 0.00000 -0.00132 -0.00132 1.92371 A5 1.88988 0.00024 0.00000 0.00049 0.00049 1.89036 A6 1.89416 0.00068 0.00000 0.00280 0.00280 1.89696 A7 1.92604 -0.00067 0.00000 -0.00103 -0.00104 1.92500 A8 1.93899 -0.00066 0.00000 -0.00215 -0.00215 1.93684 A9 1.88848 0.00116 0.00000 0.00290 0.00290 1.89137 A10 1.92448 -0.00064 0.00000 -0.00214 -0.00214 1.92234 A11 1.89461 0.00064 0.00000 0.00225 0.00225 1.89686 A12 1.88997 0.00026 0.00000 0.00042 0.00041 1.89039 A13 1.92391 -0.00026 0.00000 -0.00083 -0.00083 1.92308 A14 1.92153 -0.00099 0.00000 -0.00266 -0.00267 1.91887 A15 1.90411 0.00029 0.00000 0.00019 0.00018 1.90430 A16 1.92146 -0.00100 0.00000 -0.00268 -0.00269 1.91877 A17 1.90384 0.00029 0.00000 0.00020 0.00020 1.90404 A18 1.88845 0.00171 0.00000 0.00596 0.00596 1.89440 A19 1.92447 -0.00276 0.00000 -0.00468 -0.00501 1.91947 A20 1.84238 0.00380 0.00000 0.02017 0.01954 1.86192 A21 1.99965 -0.00936 0.00000 -0.03628 -0.03732 1.96233 A22 1.84946 0.00332 0.00000 0.01559 0.01510 1.86456 A23 2.01008 -0.01000 0.00000 -0.04348 -0.04421 1.96587 A24 1.81974 0.01909 0.00000 0.06473 0.06391 1.88365 A25 1.91228 0.00041 0.00000 0.00051 0.00049 1.91277 A26 1.91833 -0.00076 0.00000 -0.00575 -0.00576 1.91257 A27 1.91134 0.00005 0.00000 0.00272 0.00272 1.91406 A28 1.91758 -0.00044 0.00000 -0.00331 -0.00332 1.91426 A29 1.91677 0.00009 0.00000 0.00217 0.00217 1.91894 A30 1.88739 0.00065 0.00000 0.00371 0.00372 1.89111 A31 4.44249 -0.01631 -0.00001 -0.15443 -0.15444 4.28805 A32 2.39722 0.00290 0.00000 0.03018 0.03018 2.42740 D1 -1.05212 -0.00033 0.00000 -0.00475 -0.00475 -1.05687 D2 3.12232 0.00043 0.00000 0.00264 0.00264 3.12496 D3 1.05126 0.00007 0.00000 -0.00008 -0.00008 1.05118 D4 1.05210 -0.00048 0.00000 -0.00692 -0.00692 1.04519 D5 -1.05664 0.00028 0.00000 0.00048 0.00048 -1.05617 D6 -3.12771 -0.00008 0.00000 -0.00224 -0.00224 -3.12995 D7 -3.14130 -0.00054 0.00000 -0.00662 -0.00662 3.13526 D8 1.03314 0.00022 0.00000 0.00077 0.00077 1.03391 D9 -1.03793 -0.00015 0.00000 -0.00195 -0.00194 -1.03987 D10 1.04757 0.00045 0.00000 0.00610 0.00610 1.05367 D11 -3.12641 -0.00050 0.00000 -0.00277 -0.00278 -3.12919 D12 -1.05250 0.00008 0.00000 0.00108 0.00108 -1.05142 D13 3.13801 0.00068 0.00000 0.00781 0.00781 -3.13736 D14 -1.03598 -0.00028 0.00000 -0.00106 -0.00106 -1.03704 D15 1.03794 0.00031 0.00000 0.00279 0.00279 1.04073 D16 -1.05575 0.00043 0.00000 0.00677 0.00677 -1.04898 D17 1.05345 -0.00052 0.00000 -0.00210 -0.00211 1.05134 D18 3.12736 0.00006 0.00000 0.00175 0.00175 3.12911 D19 -3.13969 -0.00014 0.00000 -0.00293 -0.00292 3.14058 D20 1.03795 0.00011 0.00000 0.00220 0.00219 1.04013 D21 -1.05394 -0.00014 0.00000 -0.00074 -0.00074 -1.05469 D22 -1.03717 -0.00010 0.00000 -0.00370 -0.00370 -1.04087 D23 3.14046 0.00015 0.00000 0.00142 0.00141 -3.14131 D24 1.04857 -0.00010 0.00000 -0.00152 -0.00153 1.04705 D25 1.05304 -0.00013 0.00000 -0.00332 -0.00332 1.04973 D26 -1.05251 0.00012 0.00000 0.00180 0.00179 -1.05072 D27 3.13879 -0.00013 0.00000 -0.00114 -0.00114 3.13764 D28 1.06883 -0.00040 0.00000 -0.00624 -0.00604 1.06280 D29 -3.11371 0.00019 0.00000 -0.00256 -0.00236 -3.11608 D30 -1.02132 0.00011 0.00000 -0.00307 -0.00287 -1.02418 D31 3.11045 -0.00025 0.00000 0.00492 0.00481 3.11526 D32 -1.07209 0.00034 0.00000 0.00860 0.00848 -1.06361 D33 1.02031 0.00025 0.00000 0.00809 0.00798 1.02829 D34 -1.04433 -0.00064 0.00000 -0.00531 -0.00539 -1.04972 D35 1.05631 -0.00006 0.00000 -0.00163 -0.00172 1.05459 D36 -3.13448 -0.00014 0.00000 -0.00214 -0.00222 -3.13670 Item Value Threshold Converged? Maximum Force 0.024151 0.000450 NO RMS Force 0.004531 0.000300 NO Maximum Displacement 0.159152 0.001800 NO RMS Displacement 0.032451 0.001200 NO Predicted change in Energy=-6.435298D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.346737 0.376357 1.314482 2 1 0 -2.745263 1.386582 1.378633 3 1 0 -2.686354 -0.231404 2.154538 4 1 0 -1.255686 0.401564 1.283701 5 6 0 -4.361227 -0.306454 0.063512 6 1 0 -4.739140 0.711255 0.144448 7 1 0 -4.710254 -0.767505 -0.862691 8 1 0 -4.668910 -0.906642 0.921135 9 6 0 -2.297234 -1.648380 -0.090727 10 1 0 -2.668281 -2.096476 -1.014814 11 1 0 -1.206552 -1.598761 -0.107511 12 1 0 -2.629774 -2.234877 0.766879 13 6 0 -2.381276 0.562625 -1.156684 14 1 0 -1.283280 0.544226 -1.137934 15 1 0 -2.749611 0.051362 -2.055439 16 7 0 -2.852294 -0.253154 0.038588 17 1 0 -2.843502 2.297944 -1.872196 18 8 0 -2.891017 1.844612 -1.025644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087884 0.000000 3 H 1.091058 1.795377 0.000000 4 H 1.091776 1.788327 1.790479 0.000000 5 C 2.467657 2.684633 2.680154 3.410944 0.000000 6 H 2.684163 2.440251 3.023739 3.678078 1.088623 7 H 3.410971 3.677610 3.672499 4.231757 1.091898 8 H 2.682032 3.027969 2.430588 3.673275 1.091059 9 C 2.465081 3.401579 2.683366 2.678833 2.466703 10 H 3.412318 4.226844 3.677447 3.676792 2.689430 11 H 2.687597 3.672672 3.029248 2.437044 3.413397 12 H 2.683007 3.674581 2.437766 3.017622 2.685418 13 C 2.478417 2.690581 3.418735 2.692281 2.482818 14 H 2.678333 3.029863 3.662048 2.425991 3.411875 15 H 3.409443 3.684520 4.219937 3.674822 2.686130 16 N 1.509893 2.120356 2.122558 2.127938 1.510080 17 H 3.754223 3.377591 4.757824 4.009627 3.582366 18 O 2.815707 2.451854 3.803327 3.176440 2.823981 6 7 8 9 10 6 H 0.000000 7 H 1.789384 0.000000 8 H 1.796042 1.789721 0.000000 9 C 3.403834 2.682263 2.683073 0.000000 10 H 3.676370 2.441098 3.027560 1.091972 0.000000 11 H 4.228336 3.679295 3.677643 1.091939 1.790969 12 H 3.676484 3.022760 2.438458 1.090894 1.787475 13 C 2.697138 2.698113 3.421891 2.455987 2.678305 14 H 3.689901 3.679749 4.219866 2.632920 2.984409 15 H 3.038616 2.436660 3.668988 2.637018 2.388038 16 N 2.121668 2.128116 2.122740 1.507140 2.131046 17 H 3.190278 3.728383 4.626465 4.364117 4.480707 18 O 2.463569 3.187371 3.810545 3.664375 3.947392 11 12 13 14 15 11 H 0.000000 12 H 1.787390 0.000000 13 C 2.674383 3.404095 0.000000 14 H 2.379086 3.628329 1.098311 0.000000 15 H 2.983012 3.634107 1.097644 1.798571 0.000000 16 N 2.130837 2.123005 1.521850 2.117032 2.118543 17 H 4.580177 5.249463 1.933117 2.459464 2.255997 18 O 3.941726 4.463588 1.385820 2.070853 2.072732 16 17 18 16 N 0.000000 17 H 3.187361 0.000000 18 O 2.352597 0.961466 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.454938 1.006223 1.123172 2 1 0 0.407601 1.664673 1.045965 3 1 0 -1.385083 1.568294 1.026658 4 1 0 -0.436018 0.468120 2.072941 5 6 0 -0.422077 0.725523 -1.328248 6 1 0 0.438656 1.390132 -1.378594 7 1 0 -0.377482 -0.013367 -2.130927 8 1 0 -1.354511 1.288950 -1.387631 9 6 0 -1.560011 -0.940533 0.090902 10 1 0 -1.504697 -1.661846 -0.727053 11 1 0 -1.526359 -1.457551 1.052094 12 1 0 -2.480012 -0.359511 0.013049 13 6 0 0.892495 -0.811510 0.111826 14 1 0 0.849309 -1.332652 1.077659 15 1 0 0.880191 -1.540621 -0.708581 16 7 0 -0.388175 0.002585 -0.002897 17 1 0 2.765878 -0.426006 -0.168822 18 8 0 1.963367 0.064384 0.030951 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5766897 2.7114535 2.7008929 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 285.5968348100 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 150 RedAO= T NBF= 150 NBsUse= 150 1.00D-06 NBFU= 150 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.392938897 A.U. after 13 cycles Convg = 0.3631D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000433883 0.000633699 0.000292066 2 1 0.000354745 0.000438534 0.000597248 3 1 0.000250183 0.000863867 -0.000397818 4 1 -0.000894673 -0.000022747 0.000273366 5 6 -0.000518827 0.000538273 -0.000370952 6 1 -0.000268717 -0.000570659 -0.000193358 7 1 0.000109874 0.000211048 0.000906578 8 1 -0.000089947 0.000725213 -0.000666811 9 6 0.000778978 -0.000169152 -0.001088008 10 1 0.000288313 0.000235305 0.000957038 11 1 -0.000987653 -0.000215795 0.000096465 12 1 0.000309447 0.000379080 -0.000649920 13 6 0.001905871 0.001182879 -0.005042028 14 1 -0.000401395 -0.002378791 0.000987156 15 1 0.000947546 -0.001889501 0.001348320 16 7 0.000076335 -0.000172628 -0.001136924 17 1 -0.000760444 0.003753888 -0.004587697 18 8 -0.001533518 -0.003542513 0.008675280 ------------------------------------------------------------------- Cartesian Forces: Max 0.008675280 RMS 0.001833278 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.009081808 RMS 0.001512064 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 4 6 5 7 8 DE= -3.44D-03 DEPred=-6.44D-03 R= 5.34D-01 SS= 1.41D+00 RLast= 2.14D-01 DXNew= 3.5676D-01 6.4055D-01 Trust test= 5.34D-01 RLast= 2.14D-01 DXMaxT set to 3.57D-01 ITU= 1 0 -1 -1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00265 Eigenvalues --- 0.04650 0.04722 0.04861 0.05783 0.05855 Eigenvalues --- 0.05897 0.05903 0.05907 0.05910 0.05961 Eigenvalues --- 0.06830 0.07307 0.14288 0.14465 0.15885 Eigenvalues --- 0.15996 0.15997 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16048 0.16775 Eigenvalues --- 0.27174 0.28488 0.28515 0.28737 0.32452 Eigenvalues --- 0.36189 0.37193 0.37228 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37389 Eigenvalues --- 0.37667 0.40706 0.48819 RFO step: Lambda=-7.77479377D-04 EMin= 2.29811568D-03 Quartic linear search produced a step of -0.12930. Iteration 1 RMS(Cart)= 0.03111371 RMS(Int)= 0.00151897 Iteration 2 RMS(Cart)= 0.00112470 RMS(Int)= 0.00002736 Iteration 3 RMS(Cart)= 0.00000701 RMS(Int)= 0.00002684 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002684 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05580 0.00005 0.00060 -0.00102 -0.00042 2.05538 R2 2.06180 -0.00087 0.00005 -0.00281 -0.00276 2.05904 R3 2.06316 -0.00090 0.00006 -0.00291 -0.00285 2.06031 R4 2.85328 0.00147 0.00006 0.00585 0.00592 2.85920 R5 2.05720 -0.00045 0.00025 -0.00218 -0.00193 2.05527 R6 2.06339 -0.00090 0.00004 -0.00287 -0.00283 2.06056 R7 2.06180 -0.00090 0.00003 -0.00284 -0.00280 2.05900 R8 2.85364 0.00073 -0.00018 0.00362 0.00343 2.85707 R9 2.06353 -0.00100 0.00003 -0.00312 -0.00309 2.06044 R10 2.06347 -0.00100 0.00003 -0.00311 -0.00307 2.06039 R11 2.06149 -0.00081 0.00002 -0.00258 -0.00256 2.05893 R12 2.84808 -0.00001 -0.00028 0.00101 0.00073 2.84881 R13 2.07551 -0.00035 0.00115 -0.00331 -0.00216 2.07334 R14 2.07425 -0.00054 0.00124 -0.00379 -0.00255 2.07169 R15 2.87588 -0.00260 -0.00100 -0.00466 -0.00566 2.87022 R16 2.61882 0.00169 0.01280 -0.01862 -0.00582 2.61300 R17 1.81691 0.00577 0.00570 0.00845 0.01414 1.83105 A1 1.93675 -0.00060 0.00033 -0.00353 -0.00322 1.93353 A2 1.92443 -0.00059 0.00004 -0.00413 -0.00409 1.92034 A3 1.89055 0.00109 -0.00014 0.00771 0.00757 1.89812 A4 1.92371 -0.00028 0.00017 -0.00303 -0.00286 1.92085 A5 1.89036 0.00040 -0.00006 0.00276 0.00269 1.89305 A6 1.89696 0.00004 -0.00036 0.00064 0.00027 1.89723 A7 1.92500 -0.00032 0.00013 -0.00234 -0.00221 1.92279 A8 1.93684 -0.00043 0.00028 -0.00319 -0.00292 1.93393 A9 1.89137 0.00057 -0.00037 0.00487 0.00449 1.89586 A10 1.92234 -0.00028 0.00028 -0.00291 -0.00264 1.91970 A11 1.89686 0.00012 -0.00029 0.00139 0.00109 1.89795 A12 1.89039 0.00038 -0.00005 0.00251 0.00245 1.89284 A13 1.92308 -0.00009 0.00011 -0.00019 -0.00008 1.92300 A14 1.91887 -0.00015 0.00034 -0.00241 -0.00206 1.91680 A15 1.90430 0.00018 -0.00002 0.00163 0.00161 1.90590 A16 1.91877 -0.00016 0.00035 -0.00245 -0.00211 1.91667 A17 1.90404 0.00022 -0.00003 0.00190 0.00187 1.90591 A18 1.89440 0.00001 -0.00077 0.00161 0.00084 1.89524 A19 1.91947 0.00108 0.00065 -0.00022 0.00040 1.91987 A20 1.86192 -0.00176 -0.00253 -0.00857 -0.01118 1.85073 A21 1.96233 0.00482 0.00483 0.01505 0.01970 1.98203 A22 1.86456 -0.00078 -0.00195 -0.00209 -0.00406 1.86050 A23 1.96587 0.00479 0.00572 0.01845 0.02415 1.99002 A24 1.88365 -0.00908 -0.00826 -0.02573 -0.03408 1.84956 A25 1.91277 0.00017 -0.00006 0.00057 0.00046 1.91323 A26 1.91257 0.00028 0.00074 0.00406 0.00480 1.91736 A27 1.91406 -0.00055 -0.00035 -0.00739 -0.00775 1.90632 A28 1.91426 0.00020 0.00043 0.00484 0.00526 1.91952 A29 1.91894 -0.00029 -0.00028 -0.00422 -0.00452 1.91442 A30 1.89111 0.00020 -0.00048 0.00217 0.00171 1.89282 A31 4.28805 -0.00131 0.01997 -0.06346 -0.04349 4.24455 A32 2.42740 0.00079 -0.00390 0.04391 0.04001 2.46741 D1 -1.05687 0.00016 0.00061 -0.03876 -0.03815 -1.09502 D2 3.12496 -0.00036 -0.00034 -0.04759 -0.04794 3.07703 D3 1.05118 -0.00044 0.00001 -0.04824 -0.04823 1.00295 D4 1.04519 0.00031 0.00089 -0.03695 -0.03605 1.00914 D5 -1.05617 -0.00022 -0.00006 -0.04578 -0.04584 -1.10201 D6 -3.12995 -0.00029 0.00029 -0.04643 -0.04613 3.10711 D7 3.13526 0.00022 0.00086 -0.03863 -0.03778 3.09748 D8 1.03391 -0.00031 -0.00010 -0.04746 -0.04757 0.98634 D9 -1.03987 -0.00038 0.00025 -0.04811 -0.04786 -1.08773 D10 1.05367 -0.00031 -0.00079 0.03301 0.03222 1.08589 D11 -3.12919 0.00026 0.00036 0.04137 0.04173 -3.08746 D12 -1.05142 0.00045 -0.00014 0.04442 0.04429 -1.00713 D13 -3.13736 -0.00030 -0.00101 0.03382 0.03280 -3.10456 D14 -1.03704 0.00028 0.00014 0.04218 0.04232 -0.99472 D15 1.04073 0.00046 -0.00036 0.04523 0.04487 1.08560 D16 -1.04898 -0.00034 -0.00088 0.03257 0.03169 -1.01730 D17 1.05134 0.00023 0.00027 0.04092 0.04120 1.09254 D18 3.12911 0.00042 -0.00023 0.04398 0.04375 -3.11032 D19 3.14058 0.00021 0.00038 -0.00474 -0.00436 3.13622 D20 1.04013 -0.00030 -0.00028 -0.01098 -0.01127 1.02887 D21 -1.05469 -0.00018 0.00010 -0.01002 -0.00993 -1.06462 D22 -1.04087 0.00034 0.00048 -0.00283 -0.00235 -1.04322 D23 -3.14131 -0.00017 -0.00018 -0.00907 -0.00926 3.13262 D24 1.04705 -0.00005 0.00020 -0.00811 -0.00792 1.03913 D25 1.04973 0.00029 0.00043 -0.00374 -0.00331 1.04642 D26 -1.05072 -0.00023 -0.00023 -0.00998 -0.01021 -1.06093 D27 3.13764 -0.00011 0.00015 -0.00902 -0.00887 3.12877 D28 1.06280 0.00003 0.00078 -0.00304 -0.00223 1.06056 D29 -3.11608 -0.00028 0.00031 -0.00966 -0.00930 -3.12538 D30 -1.02418 -0.00009 0.00037 -0.00495 -0.00453 -1.02872 D31 3.11526 0.00001 -0.00062 -0.00860 -0.00923 3.10603 D32 -1.06361 -0.00030 -0.00110 -0.01522 -0.01630 -1.07991 D33 1.02829 -0.00011 -0.00103 -0.01050 -0.01153 1.01675 D34 -1.04972 0.00025 0.00070 -0.00206 -0.00142 -1.05114 D35 1.05459 -0.00007 0.00022 -0.00868 -0.00849 1.04610 D36 -3.13670 0.00012 0.00029 -0.00397 -0.00372 -3.14042 Item Value Threshold Converged? Maximum Force 0.009082 0.000450 NO RMS Force 0.001512 0.000300 NO Maximum Displacement 0.110403 0.001800 NO RMS Displacement 0.031486 0.001200 NO Predicted change in Energy=-4.764601D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.341707 0.381523 1.305814 2 1 0 -2.699127 1.407921 1.347821 3 1 0 -2.715470 -0.192996 2.152841 4 1 0 -1.251600 0.365893 1.295253 5 6 0 -4.359542 -0.303777 0.052822 6 1 0 -4.737243 0.715456 0.090103 7 1 0 -4.707763 -0.800834 -0.853077 8 1 0 -4.675456 -0.865953 0.931076 9 6 0 -2.292845 -1.653793 -0.096506 10 1 0 -2.668793 -2.106435 -1.014445 11 1 0 -1.203850 -1.605443 -0.119592 12 1 0 -2.618498 -2.237767 0.763736 13 6 0 -2.377621 0.558004 -1.159355 14 1 0 -1.281139 0.537713 -1.126370 15 1 0 -2.735450 0.038627 -2.056051 16 7 0 -2.848477 -0.258287 0.031816 17 1 0 -2.889403 2.331197 -1.813773 18 8 0 -2.912411 1.821821 -0.989837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087662 0.000000 3 H 1.089599 1.791999 0.000000 4 H 1.090270 1.784355 1.786261 0.000000 5 C 2.472101 2.713652 2.669330 3.413413 0.000000 6 H 2.707038 2.493046 3.027827 3.704630 1.087604 7 H 3.414235 3.709066 3.657080 4.233395 1.090402 8 H 2.672641 3.041391 2.405644 3.656892 1.089576 9 C 2.472125 3.409581 2.715161 2.664641 2.473070 10 H 3.417678 4.234610 3.700692 3.668180 2.692075 11 H 2.697134 3.670085 3.073101 2.426980 3.417960 12 H 2.689078 3.693061 2.473884 2.988304 2.697582 13 C 2.471738 2.666769 3.413031 2.707384 2.477912 14 H 2.657954 2.981540 3.653007 2.427890 3.402229 15 H 3.402167 3.669146 4.215307 3.679694 2.683702 16 N 1.513024 2.128480 2.126193 2.129762 1.511895 17 H 3.719277 3.299140 4.704873 4.026271 3.548037 18 O 2.769507 2.383579 3.738274 3.177995 2.774795 6 7 8 9 10 6 H 0.000000 7 H 1.785943 0.000000 8 H 1.792180 1.785633 0.000000 9 C 3.409288 2.670537 2.711724 0.000000 10 H 3.669003 2.426528 3.057866 1.090336 0.000000 11 H 4.232660 3.669170 3.701729 1.090312 1.788242 12 H 3.696537 3.007306 2.478094 1.089538 1.783733 13 C 2.674649 2.714739 3.417250 2.455378 2.684216 14 H 3.668249 3.688923 4.210077 2.624284 2.988248 15 H 3.011852 2.458020 3.674890 2.626784 2.385513 16 N 2.125796 2.129399 2.125036 1.507524 2.131337 17 H 3.106424 3.746863 4.576674 4.380072 4.514440 18 O 2.391720 3.181244 3.744645 3.641674 3.935880 11 12 13 14 15 11 H 0.000000 12 H 1.783629 0.000000 13 C 2.671956 3.401858 0.000000 14 H 2.369112 3.614459 1.097166 0.000000 15 H 2.966249 3.625857 1.096293 1.796779 0.000000 16 N 2.131326 2.122955 1.518856 2.105127 2.111900 17 H 4.605265 5.252844 1.958161 2.505119 2.310471 18 O 3.927167 4.431891 1.382740 2.080535 2.085164 16 17 18 16 N 0.000000 17 H 3.180141 0.000000 18 O 2.318342 0.968950 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.420989 1.037728 1.099586 2 1 0 0.481816 1.641588 1.042108 3 1 0 -1.308476 1.655399 0.965135 4 1 0 -0.465519 0.523166 2.059758 5 6 0 -0.386193 0.695052 -1.348402 6 1 0 0.513093 1.301615 -1.427450 7 1 0 -0.398646 -0.062723 -2.132365 8 1 0 -1.278995 1.315919 -1.416253 9 6 0 -1.582363 -0.906300 0.107938 10 1 0 -1.548969 -1.643345 -0.694858 11 1 0 -1.564333 -1.404976 1.077360 12 1 0 -2.485890 -0.303927 0.019175 13 6 0 0.871844 -0.836886 0.138392 14 1 0 0.802921 -1.321579 1.120275 15 1 0 0.835667 -1.591775 -0.655769 16 7 0 -0.385414 0.003318 -0.004032 17 1 0 2.762824 -0.420445 -0.153444 18 8 0 1.932326 0.043786 0.029933 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5709075 2.7435024 2.7365148 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 286.2469467379 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 150 RedAO= T NBF= 150 NBsUse= 150 1.00D-06 NBFU= 150 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.393218136 A.U. after 10 cycles Convg = 0.5626D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000047356 -0.000315110 0.000493847 2 1 -0.000479760 0.000003467 -0.000204329 3 1 -0.000037997 -0.000229754 0.000012857 4 1 0.000214541 -0.000163043 -0.000196457 5 6 -0.000050096 -0.000449398 0.000312401 6 1 0.000316566 -0.000010805 0.000180056 7 1 0.000162738 -0.000163443 -0.000247855 8 1 0.000082388 -0.000194441 0.000095851 9 6 -0.000424134 0.000507734 0.000469402 10 1 -0.000201163 0.000128750 -0.000061222 11 1 0.000093498 0.000179569 0.000085930 12 1 -0.000072510 -0.000107821 0.000189190 13 6 0.000387618 -0.000299111 -0.001161348 14 1 0.000402613 0.000041405 -0.000465067 15 1 0.000088350 0.000042045 -0.000395133 16 7 -0.000455725 -0.001541058 0.001044523 17 1 0.000300416 -0.002084934 0.001105879 18 8 -0.000374697 0.004655950 -0.001258525 ------------------------------------------------------------------- Cartesian Forces: Max 0.004655950 RMS 0.000828611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003168918 RMS 0.000684815 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 6 5 7 8 9 DE= -2.79D-04 DEPred=-4.76D-04 R= 5.86D-01 SS= 1.41D+00 RLast= 1.99D-01 DXNew= 6.0000D-01 5.9663D-01 Trust test= 5.86D-01 RLast= 1.99D-01 DXMaxT set to 5.97D-01 ITU= 1 1 0 -1 -1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00223 0.00230 0.00230 0.00243 0.00307 Eigenvalues --- 0.04685 0.04844 0.04869 0.05759 0.05845 Eigenvalues --- 0.05855 0.05864 0.05885 0.05888 0.06183 Eigenvalues --- 0.06972 0.08930 0.14305 0.14448 0.15953 Eigenvalues --- 0.15982 0.15998 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16029 0.16120 0.17003 Eigenvalues --- 0.26715 0.28400 0.28520 0.29313 0.32697 Eigenvalues --- 0.37047 0.37175 0.37229 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37237 0.37614 Eigenvalues --- 0.38063 0.44160 0.49151 RFO step: Lambda=-7.68274922D-05 EMin= 2.23234848D-03 Quartic linear search produced a step of -0.28753. Iteration 1 RMS(Cart)= 0.01249078 RMS(Int)= 0.00029271 Iteration 2 RMS(Cart)= 0.00038435 RMS(Int)= 0.00001064 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00001063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05538 0.00022 0.00012 -0.00023 -0.00011 2.05527 R2 2.05904 0.00014 0.00079 -0.00079 0.00000 2.05904 R3 2.06031 0.00022 0.00082 -0.00068 0.00013 2.06044 R4 2.85920 -0.00023 -0.00170 0.00161 -0.00009 2.85911 R5 2.05527 -0.00011 0.00055 -0.00098 -0.00043 2.05485 R6 2.06056 0.00023 0.00081 -0.00065 0.00017 2.06073 R7 2.05900 0.00015 0.00081 -0.00079 0.00002 2.05902 R8 2.85707 -0.00048 -0.00099 0.00037 -0.00062 2.85645 R9 2.06044 0.00007 0.00089 -0.00104 -0.00015 2.06028 R10 2.06039 0.00010 0.00088 -0.00099 -0.00011 2.06028 R11 2.05893 0.00023 0.00074 -0.00052 0.00022 2.05915 R12 2.84881 -0.00094 -0.00021 -0.00174 -0.00195 2.84686 R13 2.07334 0.00039 0.00062 -0.00033 0.00029 2.07363 R14 2.07169 0.00028 0.00073 -0.00083 -0.00010 2.07160 R15 2.87022 0.00317 0.00163 0.00659 0.00821 2.87844 R16 2.61300 0.00229 0.00167 0.00894 0.01061 2.62361 R17 1.83105 -0.00203 -0.00407 0.00256 -0.00151 1.82954 A1 1.93353 0.00023 0.00093 -0.00056 0.00037 1.93390 A2 1.92034 0.00039 0.00118 0.00046 0.00164 1.92198 A3 1.89812 -0.00044 -0.00218 0.00098 -0.00119 1.89693 A4 1.92085 0.00016 0.00082 -0.00046 0.00037 1.92122 A5 1.89305 -0.00012 -0.00077 0.00023 -0.00054 1.89251 A6 1.89723 -0.00024 -0.00008 -0.00065 -0.00073 1.89650 A7 1.92279 0.00034 0.00064 0.00078 0.00142 1.92421 A8 1.93393 0.00020 0.00084 -0.00035 0.00049 1.93441 A9 1.89586 -0.00034 -0.00129 0.00051 -0.00078 1.89508 A10 1.91970 0.00015 0.00076 -0.00060 0.00016 1.91986 A11 1.89795 -0.00027 -0.00031 -0.00061 -0.00093 1.89702 A12 1.89284 -0.00010 -0.00070 0.00027 -0.00044 1.89241 A13 1.92300 0.00025 0.00002 0.00122 0.00124 1.92424 A14 1.91680 0.00010 0.00059 -0.00068 -0.00009 1.91672 A15 1.90590 -0.00029 -0.00046 -0.00054 -0.00101 1.90490 A16 1.91667 0.00008 0.00061 -0.00068 -0.00007 1.91659 A17 1.90591 -0.00021 -0.00054 -0.00009 -0.00063 1.90529 A18 1.89524 0.00005 -0.00024 0.00077 0.00053 1.89577 A19 1.91987 -0.00050 -0.00011 -0.00320 -0.00329 1.91657 A20 1.85073 0.00013 0.00322 -0.00229 0.00096 1.85170 A21 1.98203 -0.00122 -0.00566 0.00105 -0.00454 1.97749 A22 1.86050 -0.00006 0.00117 -0.00056 0.00063 1.86113 A23 1.99002 -0.00103 -0.00694 0.00324 -0.00369 1.98633 A24 1.84956 0.00303 0.00980 0.00144 0.01127 1.86083 A25 1.91323 -0.00004 -0.00013 0.00002 -0.00011 1.91312 A26 1.91736 -0.00011 -0.00138 -0.00123 -0.00261 1.91475 A27 1.90632 0.00014 0.00223 -0.00026 0.00197 1.90829 A28 1.91952 -0.00031 -0.00151 -0.00159 -0.00310 1.91642 A29 1.91442 0.00033 0.00130 0.00189 0.00319 1.91761 A30 1.89282 0.00000 -0.00049 0.00119 0.00069 1.89351 A31 4.24455 0.00190 0.01251 0.02219 0.03470 4.27925 A32 2.46741 -0.00048 -0.01150 0.06163 0.05013 2.51754 D1 -1.09502 -0.00020 0.01097 -0.01599 -0.00502 -1.10004 D2 3.07703 0.00027 0.01378 -0.01326 0.00052 3.07755 D3 1.00295 0.00026 0.01387 -0.01382 0.00005 1.00300 D4 1.00914 -0.00026 0.01037 -0.01595 -0.00559 1.00354 D5 -1.10201 0.00021 0.01318 -0.01323 -0.00005 -1.10205 D6 3.10711 0.00020 0.01326 -0.01378 -0.00052 3.10658 D7 3.09748 -0.00028 0.01086 -0.01675 -0.00589 3.09160 D8 0.98634 0.00019 0.01368 -0.01402 -0.00034 0.98600 D9 -1.08773 0.00018 0.01376 -0.01458 -0.00082 -1.08855 D10 1.08589 0.00015 -0.00926 0.01339 0.00412 1.09002 D11 -3.08746 -0.00020 -0.01200 0.01087 -0.00113 -3.08858 D12 -1.00713 -0.00019 -0.01273 0.01252 -0.00021 -1.00735 D13 -3.10456 0.00020 -0.00943 0.01427 0.00484 -3.09972 D14 -0.99472 -0.00015 -0.01217 0.01176 -0.00041 -0.99513 D15 1.08560 -0.00014 -0.01290 0.01341 0.00050 1.08610 D16 -1.01730 0.00017 -0.00911 0.01336 0.00425 -1.01305 D17 1.09254 -0.00018 -0.01185 0.01084 -0.00100 1.09154 D18 -3.11032 -0.00017 -0.01258 0.01249 -0.00009 -3.11041 D19 3.13622 -0.00015 0.00125 -0.00757 -0.00631 3.12991 D20 1.02887 0.00017 0.00324 -0.00580 -0.00256 1.02631 D21 -1.06462 -0.00005 0.00285 -0.00788 -0.00503 -1.06964 D22 -1.04322 -0.00014 0.00068 -0.00646 -0.00579 -1.04901 D23 3.13262 0.00018 0.00266 -0.00470 -0.00204 3.13058 D24 1.03913 -0.00004 0.00228 -0.00678 -0.00450 1.03463 D25 1.04642 -0.00014 0.00095 -0.00688 -0.00593 1.04049 D26 -1.06093 0.00018 0.00294 -0.00511 -0.00218 -1.06311 D27 3.12877 -0.00003 0.00255 -0.00720 -0.00465 3.12412 D28 1.06056 0.00026 0.00064 0.02467 0.02530 1.08586 D29 -3.12538 0.00050 0.00268 0.02569 0.02835 -3.09703 D30 -1.02872 0.00032 0.00130 0.02560 0.02689 -1.00182 D31 3.10603 -0.00028 0.00265 0.01963 0.02228 3.12832 D32 -1.07991 -0.00005 0.00469 0.02065 0.02534 -1.05458 D33 1.01675 -0.00023 0.00332 0.02056 0.02388 1.04063 D34 -1.05114 0.00008 0.00041 0.02388 0.02431 -1.02684 D35 1.04610 0.00031 0.00244 0.02490 0.02736 1.07346 D36 -3.14042 0.00013 0.00107 0.02481 0.02590 -3.11452 Item Value Threshold Converged? Maximum Force 0.003169 0.000450 NO RMS Force 0.000685 0.000300 NO Maximum Displacement 0.050208 0.001800 NO RMS Displacement 0.012719 0.001200 NO Predicted change in Energy=-9.461961D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.346337 0.380847 1.308071 2 1 0 -2.706055 1.406369 1.350388 3 1 0 -2.720763 -0.195798 2.153359 4 1 0 -1.256144 0.365857 1.298264 5 6 0 -4.361195 -0.311869 0.055154 6 1 0 -4.743968 0.705239 0.092134 7 1 0 -4.706511 -0.812404 -0.850048 8 1 0 -4.672403 -0.875245 0.934333 9 6 0 -2.291785 -1.650758 -0.093875 10 1 0 -2.670265 -2.106168 -1.009304 11 1 0 -1.203106 -1.598559 -0.120510 12 1 0 -2.612587 -2.233914 0.768888 13 6 0 -2.380048 0.562020 -1.162048 14 1 0 -1.283581 0.522230 -1.145162 15 1 0 -2.756473 0.055214 -2.058260 16 7 0 -2.850774 -0.257529 0.032483 17 1 0 -2.868558 2.334060 -1.822973 18 8 0 -2.885842 1.843278 -0.988616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087604 0.000000 3 H 1.089599 1.792182 0.000000 4 H 1.090340 1.785391 1.786547 0.000000 5 C 2.471701 2.714675 2.665887 3.412620 0.000000 6 H 2.707834 2.495571 3.025537 3.706055 1.087378 7 H 3.413465 3.710350 3.652924 4.231852 1.090491 8 H 2.669837 3.040623 2.399286 3.652890 1.089586 9 C 2.468977 3.406397 2.711272 2.660328 2.469269 10 H 3.414733 4.231707 3.695200 3.665449 2.685484 11 H 2.695527 3.667695 3.072703 2.423770 3.414667 12 H 2.683017 3.687619 2.466248 2.979763 2.694680 13 C 2.476984 2.670495 3.417938 2.711969 2.483990 14 H 2.677274 3.005479 3.668964 2.448579 3.407078 15 H 3.406822 3.667021 4.219244 3.689681 2.678881 16 N 1.512978 2.127527 2.125754 2.129239 1.511568 17 H 3.727089 3.310172 4.715214 4.026888 3.571591 18 O 2.775706 2.386243 3.749279 3.173091 2.812611 6 7 8 9 10 6 H 0.000000 7 H 1.786715 0.000000 8 H 1.792303 1.785812 0.000000 9 C 3.405660 2.665621 2.706653 0.000000 10 H 3.662980 2.417744 3.049828 1.090254 0.000000 11 H 4.229705 3.663892 3.697553 1.090255 1.788904 12 H 3.693156 3.004357 2.473094 1.089654 1.783708 13 C 2.679851 2.720076 3.422782 2.458692 2.688268 14 H 3.679493 3.685755 4.214421 2.616019 2.974865 15 H 2.999477 2.452588 3.673167 2.642931 2.404021 16 N 2.124773 2.128499 2.124438 1.506493 2.129641 17 H 3.136535 3.771590 4.599590 4.381920 4.518518 18 O 2.432239 3.222838 3.778876 3.655373 3.955380 11 12 13 14 15 11 H 0.000000 12 H 1.783632 0.000000 13 C 2.671721 3.405853 0.000000 14 H 2.356721 3.609179 1.097318 0.000000 15 H 2.983755 3.640547 1.096241 1.794787 0.000000 16 N 2.129924 2.122528 1.523203 2.109731 2.116107 17 H 4.597565 5.258294 1.953354 2.500862 2.293700 18 O 3.928288 4.448257 1.388355 2.082526 2.087594 16 17 18 16 N 0.000000 17 H 3.187376 0.000000 18 O 2.336079 0.968151 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.417330 1.052051 1.085021 2 1 0 0.479685 1.661955 1.005871 3 1 0 -1.311705 1.660153 0.952615 4 1 0 -0.445652 0.550412 2.052697 5 6 0 -0.418814 0.673902 -1.357582 6 1 0 0.473605 1.286458 -1.461281 7 1 0 -0.439845 -0.096104 -2.129474 8 1 0 -1.318159 1.286118 -1.417328 9 6 0 -1.575401 -0.912888 0.139647 10 1 0 -1.551081 -1.657942 -0.655940 11 1 0 -1.536321 -1.400065 1.114218 12 1 0 -2.484565 -0.317479 0.060566 13 6 0 0.881858 -0.829269 0.132027 14 1 0 0.819119 -1.322470 1.110252 15 1 0 0.851680 -1.580727 -0.665559 16 7 0 -0.387219 0.002067 -0.003892 17 1 0 2.767583 -0.420275 -0.171871 18 8 0 1.948039 0.054090 0.029725 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5706217 2.7246293 2.7170121 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 285.7717604808 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 150 RedAO= T NBF= 150 NBsUse= 150 1.00D-06 NBFU= 150 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.393293498 A.U. after 10 cycles Convg = 0.9110D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000085446 0.000060267 0.000002665 2 1 -0.000299656 0.000148131 -0.000063244 3 1 -0.000021031 -0.000224925 -0.000001201 4 1 0.000148588 0.000042612 -0.000123085 5 6 0.000370760 0.000007237 -0.000194044 6 1 0.000091574 0.000371947 0.000114656 7 1 0.000019204 -0.000027253 -0.000152784 8 1 -0.000048942 -0.000062787 0.000088032 9 6 -0.000079861 0.000309983 -0.000104136 10 1 -0.000021617 -0.000045129 -0.000153459 11 1 0.000103329 -0.000007475 0.000030157 12 1 -0.000120084 -0.000020411 0.000124193 13 6 -0.000165818 0.001602548 -0.000573409 14 1 0.000143297 -0.000061136 0.000199329 15 1 -0.000141899 -0.000211703 -0.000001242 16 7 -0.000334195 0.000136347 0.000254694 17 1 -0.000222418 -0.000927922 0.000641472 18 8 0.000493322 -0.001090330 -0.000088593 ------------------------------------------------------------------- Cartesian Forces: Max 0.001602548 RMS 0.000354396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001836454 RMS 0.000334971 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 Swaping is turned off. Update second derivatives using D2CorX and points 4 6 5 7 8 9 10 DE= -7.54D-05 DEPred=-9.46D-05 R= 7.96D-01 SS= 1.41D+00 RLast= 1.02D-01 DXNew= 1.0034D+00 3.0521D-01 Trust test= 7.96D-01 RLast= 1.02D-01 DXMaxT set to 5.97D-01 ITU= 1 1 1 0 -1 -1 1 0 1 0 Eigenvalues --- 0.00218 0.00230 0.00230 0.00328 0.00358 Eigenvalues --- 0.04706 0.04845 0.04916 0.05761 0.05846 Eigenvalues --- 0.05865 0.05868 0.05892 0.05904 0.06155 Eigenvalues --- 0.06902 0.08323 0.14387 0.14445 0.15798 Eigenvalues --- 0.15980 0.15993 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16030 0.16204 0.16979 Eigenvalues --- 0.25418 0.28346 0.28525 0.29009 0.33043 Eigenvalues --- 0.36984 0.37120 0.37218 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37248 0.37319 Eigenvalues --- 0.37877 0.47317 0.58005 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-1.59875187D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.82602 0.17398 Iteration 1 RMS(Cart)= 0.01712034 RMS(Int)= 0.00031168 Iteration 2 RMS(Cart)= 0.00027680 RMS(Int)= 0.00000084 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000080 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05527 0.00019 0.00002 0.00016 0.00018 2.05546 R2 2.05904 0.00012 0.00000 0.00011 0.00011 2.05915 R3 2.06044 0.00015 -0.00002 0.00023 0.00021 2.06066 R4 2.85911 -0.00013 0.00002 -0.00014 -0.00012 2.85899 R5 2.05485 0.00032 0.00007 0.00027 0.00034 2.05519 R6 2.06073 0.00013 -0.00003 0.00022 0.00019 2.06092 R7 2.05902 0.00012 0.00000 0.00010 0.00010 2.05912 R8 2.85645 -0.00045 0.00011 -0.00123 -0.00112 2.85533 R9 2.06028 0.00016 0.00003 0.00007 0.00010 2.06038 R10 2.06028 0.00010 0.00002 0.00000 0.00001 2.06030 R11 2.05915 0.00014 -0.00004 0.00028 0.00025 2.05939 R12 2.84686 -0.00025 0.00034 -0.00161 -0.00127 2.84559 R13 2.07363 0.00015 -0.00005 0.00042 0.00037 2.07400 R14 2.07160 0.00015 0.00002 0.00017 0.00019 2.07178 R15 2.87844 -0.00053 -0.00143 0.00351 0.00208 2.88051 R16 2.62361 -0.00184 -0.00185 0.00118 -0.00067 2.62294 R17 1.82954 -0.00103 0.00026 -0.00190 -0.00164 1.82790 A1 1.93390 0.00016 -0.00006 0.00073 0.00066 1.93456 A2 1.92198 0.00009 -0.00029 0.00101 0.00072 1.92270 A3 1.89693 -0.00011 0.00021 -0.00067 -0.00047 1.89646 A4 1.92122 0.00012 -0.00006 0.00046 0.00039 1.92161 A5 1.89251 -0.00017 0.00009 -0.00085 -0.00075 1.89175 A6 1.89650 -0.00009 0.00013 -0.00075 -0.00062 1.89588 A7 1.92421 0.00016 -0.00025 0.00125 0.00101 1.92521 A8 1.93441 0.00007 -0.00008 0.00007 -0.00001 1.93440 A9 1.89508 -0.00033 0.00014 -0.00162 -0.00149 1.89359 A10 1.91986 0.00004 -0.00003 0.00036 0.00033 1.92019 A11 1.89702 -0.00004 0.00016 -0.00045 -0.00028 1.89674 A12 1.89241 0.00009 0.00008 0.00033 0.00040 1.89281 A13 1.92424 -0.00001 -0.00022 0.00070 0.00049 1.92473 A14 1.91672 0.00005 0.00002 -0.00011 -0.00009 1.91663 A15 1.90490 0.00001 0.00018 -0.00041 -0.00024 1.90466 A16 1.91659 0.00004 0.00001 -0.00007 -0.00005 1.91654 A17 1.90529 0.00004 0.00011 -0.00005 0.00006 1.90535 A18 1.89577 -0.00013 -0.00009 -0.00009 -0.00018 1.89559 A19 1.91657 0.00024 0.00057 -0.00103 -0.00046 1.91611 A20 1.85170 0.00000 -0.00017 -0.00045 -0.00061 1.85108 A21 1.97749 0.00066 0.00079 0.00155 0.00234 1.97983 A22 1.86113 -0.00013 -0.00011 -0.00175 -0.00186 1.85927 A23 1.98633 0.00045 0.00064 -0.00076 -0.00011 1.98621 A24 1.86083 -0.00137 -0.00196 0.00237 0.00041 1.86125 A25 1.91312 0.00003 0.00002 0.00025 0.00027 1.91339 A26 1.91475 -0.00003 0.00045 -0.00077 -0.00031 1.91444 A27 1.90829 0.00006 -0.00034 0.00071 0.00037 1.90866 A28 1.91642 0.00014 0.00054 -0.00050 0.00004 1.91646 A29 1.91761 -0.00022 -0.00056 -0.00025 -0.00081 1.91681 A30 1.89351 0.00002 -0.00012 0.00056 0.00044 1.89395 A31 4.27925 0.00094 -0.00604 0.01995 0.01391 4.29316 A32 2.51754 0.00005 -0.00872 0.02381 0.01509 2.53263 D1 -1.10004 0.00017 0.00087 0.01463 0.01550 -1.08454 D2 3.07755 0.00000 -0.00009 0.01557 0.01548 3.09302 D3 1.00300 -0.00004 -0.00001 0.01491 0.01491 1.01791 D4 1.00354 0.00019 0.00097 0.01461 0.01558 1.01913 D5 -1.10205 0.00002 0.00001 0.01555 0.01556 -1.08649 D6 3.10658 -0.00002 0.00009 0.01490 0.01499 3.12158 D7 3.09160 0.00018 0.00102 0.01424 0.01526 3.10686 D8 0.98600 0.00001 0.00006 0.01518 0.01524 1.00124 D9 -1.08855 -0.00003 0.00014 0.01453 0.01467 -1.07388 D10 1.09002 -0.00008 -0.00072 -0.00907 -0.00979 1.08023 D11 -3.08858 -0.00001 0.00020 -0.01017 -0.00998 -3.09856 D12 -1.00735 -0.00004 0.00004 -0.00994 -0.00991 -1.01726 D13 -3.09972 -0.00010 -0.00084 -0.00877 -0.00961 -3.10932 D14 -0.99513 -0.00003 0.00007 -0.00987 -0.00980 -1.00493 D15 1.08610 -0.00006 -0.00009 -0.00964 -0.00973 1.07638 D16 -1.01305 -0.00003 -0.00074 -0.00840 -0.00914 -1.02219 D17 1.09154 0.00004 0.00017 -0.00950 -0.00933 1.08221 D18 -3.11041 0.00001 0.00002 -0.00927 -0.00926 -3.11967 D19 3.12991 0.00003 0.00110 0.00412 0.00522 3.13512 D20 1.02631 -0.00008 0.00045 0.00461 0.00505 1.03136 D21 -1.06964 0.00009 0.00087 0.00487 0.00574 -1.06390 D22 -1.04901 0.00005 0.00101 0.00470 0.00571 -1.04330 D23 3.13058 -0.00006 0.00035 0.00519 0.00555 3.13613 D24 1.03463 0.00011 0.00078 0.00545 0.00623 1.04086 D25 1.04049 0.00004 0.00103 0.00454 0.00557 1.04606 D26 -1.06311 -0.00006 0.00038 0.00503 0.00541 -1.05770 D27 3.12412 0.00011 0.00081 0.00529 0.00610 3.13022 D28 1.08586 -0.00014 -0.00440 -0.02051 -0.02492 1.06094 D29 -3.09703 -0.00020 -0.00493 -0.01992 -0.02485 -3.12188 D30 -1.00182 -0.00015 -0.00468 -0.02033 -0.02501 -1.02684 D31 3.12832 0.00008 -0.00388 -0.02275 -0.02663 3.10169 D32 -1.05458 0.00002 -0.00441 -0.02215 -0.02656 -1.08114 D33 1.04063 0.00007 -0.00415 -0.02257 -0.02672 1.01391 D34 -1.02684 -0.00020 -0.00423 -0.02331 -0.02754 -1.05437 D35 1.07346 -0.00026 -0.00476 -0.02271 -0.02747 1.04598 D36 -3.11452 -0.00021 -0.00451 -0.02313 -0.02763 3.14103 Item Value Threshold Converged? Maximum Force 0.001836 0.000450 NO RMS Force 0.000335 0.000300 NO Maximum Displacement 0.070612 0.001800 NO RMS Displacement 0.017149 0.001200 NO Predicted change in Energy=-2.844481D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.341509 0.376473 1.311955 2 1 0 -2.709218 1.398823 1.363769 3 1 0 -2.706931 -0.210135 2.154395 4 1 0 -1.251205 0.369570 1.295372 5 6 0 -4.358332 -0.302591 0.055325 6 1 0 -4.734287 0.716731 0.104548 7 1 0 -4.705321 -0.790367 -0.856303 8 1 0 -4.673649 -0.874479 0.927584 9 6 0 -2.296472 -1.651159 -0.094535 10 1 0 -2.672323 -2.100440 -1.014127 11 1 0 -1.207364 -1.605008 -0.114192 12 1 0 -2.625905 -2.236134 0.763898 13 6 0 -2.372805 0.564752 -1.158835 14 1 0 -1.276037 0.540900 -1.126104 15 1 0 -2.728673 0.045313 -2.056334 16 7 0 -2.848220 -0.256006 0.034410 17 1 0 -2.905925 2.308470 -1.846895 18 8 0 -2.902218 1.838158 -1.001654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087701 0.000000 3 H 1.089655 1.792718 0.000000 4 H 1.090452 1.786013 1.786929 0.000000 5 C 2.471401 2.706734 2.672408 3.412294 0.000000 6 H 2.701665 2.480280 3.028387 3.697356 1.087559 7 H 3.413277 3.702120 3.659854 4.231557 1.090592 8 H 2.674229 3.035976 2.411307 3.660061 1.089640 9 C 2.468103 3.405789 2.702352 2.666040 2.468270 10 H 3.413971 4.230909 3.689713 3.668012 2.686748 11 H 2.691922 3.669187 3.056281 2.426468 3.413740 12 H 2.684579 3.685064 2.458601 2.993653 2.691090 13 C 2.478151 2.678130 3.419003 2.705405 2.483704 14 H 2.665783 2.998251 3.656936 2.427657 3.407021 15 H 3.406602 3.678244 4.218526 3.677226 2.689969 16 N 1.512914 2.127199 2.125183 2.128809 1.510975 17 H 3.745599 3.342831 4.732155 4.046143 3.541972 18 O 2.793511 2.413606 3.767531 3.187307 2.796476 6 7 8 9 10 6 H 0.000000 7 H 1.787573 0.000000 8 H 1.792488 1.786149 0.000000 9 C 3.404332 2.669046 2.701652 0.000000 10 H 3.666004 2.423692 3.046067 1.090306 0.000000 11 H 4.228180 3.667433 3.692438 1.090263 1.789257 12 H 3.687741 3.006537 2.464580 1.089784 1.783800 13 C 2.682505 2.714498 3.423216 2.459435 2.685870 14 H 3.674904 3.688502 4.214819 2.628791 2.989788 15 H 3.023691 2.458775 3.678684 2.629348 2.386133 16 N 2.123296 2.127847 2.124255 1.505823 2.128921 17 H 3.112021 3.717780 4.577526 4.372740 4.492946 18 O 2.416146 3.190838 3.770720 3.655834 3.945322 11 12 13 14 15 11 H 0.000000 12 H 1.783710 0.000000 13 C 2.675330 3.406747 0.000000 14 H 2.373521 3.620244 1.097516 0.000000 15 H 2.968140 3.628950 1.096340 1.794738 0.000000 16 N 2.129389 2.121906 1.524302 2.110358 2.115726 17 H 4.604636 5.248626 1.948896 2.510055 2.279728 18 O 3.938973 4.448975 1.388001 2.083946 2.087286 16 17 18 16 N 0.000000 17 H 3.181065 0.000000 18 O 2.337064 0.967284 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.440748 1.110120 1.024118 2 1 0 0.448056 1.727802 0.916460 3 1 0 -1.343207 1.695925 0.851642 4 1 0 -0.469010 0.662113 2.017886 5 6 0 -0.396877 0.596970 -1.393024 6 1 0 0.490692 1.214528 -1.509755 7 1 0 -0.391399 -0.215043 -2.121032 8 1 0 -1.301669 1.193476 -1.506370 9 6 0 -1.574409 -0.908495 0.168818 10 1 0 -1.530411 -1.699402 -0.580380 11 1 0 -1.554339 -1.336234 1.171470 12 1 0 -2.483900 -0.323192 0.035123 13 6 0 0.883082 -0.815562 0.199221 14 1 0 0.816588 -1.232993 1.212074 15 1 0 0.854224 -1.625838 -0.538738 16 7 0 -0.387391 0.001744 -0.004261 17 1 0 2.759924 -0.433174 -0.160556 18 8 0 1.948738 0.057704 0.030901 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5720479 2.7245214 2.7171666 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 285.7893030332 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 150 RedAO= T NBF= 150 NBsUse= 150 1.00D-06 NBFU= 150 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.393302292 A.U. after 10 cycles Convg = 0.5806D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000028174 0.000017685 -0.000299922 2 1 -0.000198185 0.000221739 -0.000072965 3 1 -0.000067139 -0.000014195 0.000048954 4 1 0.000031480 0.000035446 -0.000007590 5 6 0.000138843 0.000179271 -0.000085183 6 1 -0.000059429 0.000027473 -0.000022900 7 1 -0.000045237 0.000027430 -0.000027324 8 1 0.000024912 -0.000094293 0.000064318 9 6 0.000021781 0.000124466 -0.000116968 10 1 0.000012110 -0.000120492 -0.000090517 11 1 0.000143668 -0.000047403 -0.000068958 12 1 0.000029262 0.000011633 0.000097261 13 6 -0.000647355 0.000701104 -0.000184606 14 1 0.000012348 0.000091292 0.000168086 15 1 -0.000114835 0.000016887 -0.000053159 16 7 -0.000137747 0.000242863 0.000253991 17 1 -0.000410929 -0.000005978 0.000149268 18 8 0.001294627 -0.001414929 0.000248215 ------------------------------------------------------------------- Cartesian Forces: Max 0.001414929 RMS 0.000317297 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001502218 RMS 0.000233603 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 4 6 5 7 8 9 10 11 DE= -8.79D-06 DEPred=-2.84D-05 R= 3.09D-01 Trust test= 3.09D-01 RLast= 9.96D-02 DXMaxT set to 5.97D-01 ITU= 0 1 1 1 0 -1 -1 1 0 1 0 Eigenvalues --- 0.00198 0.00226 0.00231 0.00272 0.00601 Eigenvalues --- 0.04709 0.04884 0.04955 0.05758 0.05849 Eigenvalues --- 0.05871 0.05875 0.05898 0.05904 0.06542 Eigenvalues --- 0.06943 0.08546 0.14324 0.14487 0.15178 Eigenvalues --- 0.15974 0.15994 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16044 0.16088 0.16302 0.16926 Eigenvalues --- 0.24365 0.28537 0.28580 0.28822 0.33179 Eigenvalues --- 0.36305 0.37134 0.37208 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37235 0.37245 0.37374 Eigenvalues --- 0.37896 0.47311 0.56395 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 RFO step: Lambda=-7.86847614D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.72003 0.24157 0.03840 Iteration 1 RMS(Cart)= 0.00635923 RMS(Int)= 0.00002616 Iteration 2 RMS(Cart)= 0.00004127 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 2.05546 0.00019 -0.00005 0.00012 0.00007 2.05553 R2 2.05915 0.00007 -0.00003 -0.00010 -0.00013 2.05902 R3 2.06066 0.00003 -0.00006 -0.00008 -0.00014 2.06051 R4 2.85899 -0.00024 0.00004 -0.00013 -0.00009 2.85890 R5 2.05519 0.00004 -0.00008 0.00001 -0.00007 2.05511 R6 2.06092 0.00003 -0.00006 -0.00007 -0.00013 2.06079 R7 2.05912 0.00009 -0.00003 -0.00007 -0.00010 2.05902 R8 2.85533 -0.00006 0.00034 -0.00060 -0.00026 2.85507 R9 2.06038 0.00012 -0.00002 -0.00004 -0.00006 2.06032 R10 2.06030 0.00014 0.00000 -0.00007 -0.00007 2.06023 R11 2.05939 0.00006 -0.00008 0.00006 -0.00002 2.05938 R12 2.84559 0.00012 0.00043 -0.00061 -0.00018 2.84541 R13 2.07400 0.00002 -0.00012 0.00012 0.00000 2.07401 R14 2.07178 0.00007 -0.00005 -0.00005 -0.00010 2.07168 R15 2.88051 -0.00059 -0.00090 0.00242 0.00153 2.88204 R16 2.62294 -0.00150 -0.00022 -0.00206 -0.00228 2.62066 R17 1.82790 -0.00013 0.00052 -0.00076 -0.00025 1.82766 A1 1.93456 0.00005 -0.00020 0.00031 0.00011 1.93467 A2 1.92270 0.00001 -0.00027 0.00027 0.00000 1.92271 A3 1.89646 -0.00013 0.00018 -0.00057 -0.00040 1.89606 A4 1.92161 0.00002 -0.00012 0.00043 0.00031 1.92192 A5 1.89175 0.00000 0.00023 -0.00030 -0.00007 1.89168 A6 1.89588 0.00004 0.00020 -0.00016 0.00004 1.89592 A7 1.92521 -0.00006 -0.00034 0.00042 0.00008 1.92530 A8 1.93440 0.00002 -0.00002 -0.00015 -0.00017 1.93423 A9 1.89359 0.00008 0.00045 -0.00026 0.00018 1.89377 A10 1.92019 0.00001 -0.00010 -0.00016 -0.00026 1.91993 A11 1.89674 0.00004 0.00012 -0.00001 0.00011 1.89685 A12 1.89281 -0.00009 -0.00010 0.00017 0.00007 1.89288 A13 1.92473 -0.00010 -0.00018 -0.00003 -0.00022 1.92451 A14 1.91663 -0.00001 0.00003 -0.00032 -0.00030 1.91633 A15 1.90466 0.00013 0.00010 0.00051 0.00061 1.90528 A16 1.91654 -0.00002 0.00002 -0.00064 -0.00062 1.91592 A17 1.90535 0.00006 0.00001 0.00036 0.00037 1.90572 A18 1.89559 -0.00007 0.00003 0.00014 0.00017 1.89576 A19 1.91611 0.00015 0.00026 -0.00031 -0.00005 1.91606 A20 1.85108 -0.00005 0.00013 -0.00198 -0.00184 1.84924 A21 1.97983 0.00016 -0.00048 0.00069 0.00020 1.98003 A22 1.85927 0.00025 0.00050 -0.00060 -0.00010 1.85917 A23 1.98621 0.00041 0.00017 0.00195 0.00213 1.98834 A24 1.86125 -0.00097 -0.00055 -0.00015 -0.00070 1.86055 A25 1.91339 -0.00004 -0.00007 0.00013 0.00005 1.91345 A26 1.91444 0.00016 0.00019 0.00060 0.00079 1.91523 A27 1.90866 -0.00018 -0.00018 -0.00161 -0.00179 1.90687 A28 1.91646 0.00003 0.00011 0.00089 0.00099 1.91745 A29 1.91681 0.00006 0.00010 -0.00054 -0.00043 1.91637 A30 1.89395 -0.00004 -0.00015 0.00052 0.00037 1.89433 A31 4.29316 0.00004 -0.00523 0.01221 0.00698 4.30014 A32 2.53263 0.00025 -0.00615 0.03650 0.03035 2.56298 D1 -1.08454 0.00003 -0.00415 0.00619 0.00205 -1.08249 D2 3.09302 -0.00008 -0.00435 0.00464 0.00029 3.09331 D3 1.01791 -0.00003 -0.00418 0.00461 0.00044 1.01835 D4 1.01913 0.00002 -0.00415 0.00605 0.00190 1.02103 D5 -1.08649 -0.00010 -0.00436 0.00450 0.00014 -1.08635 D6 3.12158 -0.00004 -0.00418 0.00447 0.00029 3.12187 D7 3.10686 0.00007 -0.00405 0.00630 0.00225 3.10911 D8 1.00124 -0.00004 -0.00425 0.00475 0.00049 1.00173 D9 -1.07388 0.00001 -0.00408 0.00472 0.00064 -1.07323 D10 1.08023 -0.00014 0.00258 -0.01202 -0.00943 1.07079 D11 -3.09856 0.00006 0.00284 -0.01064 -0.00780 -3.10636 D12 -1.01726 0.00007 0.00278 -0.00978 -0.00700 -1.02425 D13 -3.10932 -0.00014 0.00250 -0.01167 -0.00917 -3.11849 D14 -1.00493 0.00005 0.00276 -0.01029 -0.00753 -1.01246 D15 1.07638 0.00006 0.00270 -0.00943 -0.00673 1.06965 D16 -1.02219 -0.00016 0.00240 -0.01177 -0.00938 -1.03157 D17 1.08221 0.00003 0.00265 -0.01040 -0.00775 1.07446 D18 -3.11967 0.00004 0.00260 -0.00954 -0.00694 -3.12662 D19 3.13512 0.00006 -0.00122 -0.00326 -0.00448 3.13064 D20 1.03136 -0.00002 -0.00132 -0.00436 -0.00567 1.02569 D21 -1.06390 -0.00008 -0.00141 -0.00455 -0.00596 -1.06986 D22 -1.04330 0.00006 -0.00138 -0.00277 -0.00415 -1.04745 D23 3.13613 -0.00002 -0.00147 -0.00387 -0.00534 3.13079 D24 1.04086 -0.00009 -0.00157 -0.00406 -0.00563 1.03523 D25 1.04606 0.00003 -0.00133 -0.00325 -0.00458 1.04148 D26 -1.05770 -0.00005 -0.00143 -0.00434 -0.00577 -1.06347 D27 3.13022 -0.00011 -0.00153 -0.00453 -0.00606 3.12416 D28 1.06094 -0.00006 0.00600 0.00572 0.01173 1.07267 D29 -3.12188 -0.00018 0.00587 0.00454 0.01041 -3.11147 D30 -1.02684 -0.00013 0.00597 0.00562 0.01159 -1.01524 D31 3.10169 0.00020 0.00660 0.00414 0.01074 3.11243 D32 -1.08114 0.00008 0.00646 0.00296 0.00943 -1.07171 D33 1.01391 0.00013 0.00656 0.00404 0.01061 1.02452 D34 -1.05437 0.00029 0.00678 0.00603 0.01281 -1.04156 D35 1.04598 0.00017 0.00664 0.00486 0.01150 1.05748 D36 3.14103 0.00022 0.00674 0.00594 0.01268 -3.12948 Item Value Threshold Converged? Maximum Force 0.001502 0.000450 NO RMS Force 0.000234 0.000300 YES Maximum Displacement 0.018986 0.001800 NO RMS Displacement 0.006356 0.001200 NO Predicted change in Energy=-1.225091D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.343571 0.379219 1.309953 2 1 0 -2.713893 1.400786 1.359333 3 1 0 -2.707445 -0.206370 2.153683 4 1 0 -1.253335 0.375064 1.292938 5 6 0 -4.359175 -0.304694 0.054205 6 1 0 -4.735858 0.713977 0.110057 7 1 0 -4.705749 -0.786826 -0.860494 8 1 0 -4.674474 -0.882410 0.922556 9 6 0 -2.295161 -1.651489 -0.092982 10 1 0 -2.673995 -2.105104 -1.009177 11 1 0 -1.206267 -1.603543 -0.117570 12 1 0 -2.619167 -2.234462 0.768860 13 6 0 -2.374132 0.563957 -1.160161 14 1 0 -1.277478 0.530885 -1.131873 15 1 0 -2.737846 0.049087 -2.057083 16 7 0 -2.849220 -0.257174 0.033990 17 1 0 -2.897457 2.312248 -1.838903 18 8 0 -2.892171 1.839721 -0.995056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087739 0.000000 3 H 1.089587 1.792759 0.000000 4 H 1.090377 1.785985 1.787005 0.000000 5 C 2.471295 2.705361 2.673143 3.412151 0.000000 6 H 2.697193 2.474013 3.022897 3.693513 1.087520 7 H 3.413266 3.698752 3.662706 4.231598 1.090522 8 H 2.678599 3.040993 2.417004 3.663689 1.089589 9 C 2.468672 3.406014 2.702934 2.667038 2.468942 10 H 3.414587 4.231158 3.689173 3.670047 2.685534 11 H 2.694926 3.671535 3.060101 2.430357 3.414286 12 H 2.683293 3.684109 2.457374 2.991619 2.694878 13 C 2.477202 2.676486 3.418489 2.703620 2.483875 14 H 2.668721 3.004351 3.658310 2.429932 3.406146 15 H 3.406079 3.674176 4.218618 3.678679 2.685406 16 N 1.512865 2.126894 2.125037 2.128738 1.510837 17 H 3.736133 3.330642 4.724435 4.032896 3.545259 18 O 2.783360 2.401582 3.759677 3.172684 2.802064 6 7 8 9 10 6 H 0.000000 7 H 1.787536 0.000000 8 H 1.792310 1.785884 0.000000 9 C 3.404945 2.673509 2.698875 0.000000 10 H 3.667586 2.426518 3.037843 1.090273 0.000000 11 H 4.228561 3.669515 3.691931 1.090227 1.789065 12 H 3.688861 3.017328 2.464946 1.089775 1.783580 13 C 2.685836 2.711246 3.423633 2.460347 2.690093 14 H 3.679172 3.682805 4.213984 2.622542 2.985591 15 H 3.021693 2.450147 3.673754 2.635455 2.396398 16 N 2.123281 2.127752 2.124152 1.505728 2.129260 17 H 3.119717 3.719068 4.581407 4.372895 4.500154 18 O 2.426470 3.194671 3.776750 3.654956 3.950879 11 12 13 14 15 11 H 0.000000 12 H 1.783285 0.000000 13 C 2.673754 3.407685 0.000000 14 H 2.364247 3.613871 1.097517 0.000000 15 H 2.972984 3.635195 1.096288 1.794664 0.000000 16 N 2.129548 2.121940 1.525110 2.109656 2.116314 17 H 4.599623 5.248852 1.947071 2.509478 2.279249 18 O 3.932978 4.448022 1.386794 2.083027 2.087603 16 17 18 16 N 0.000000 17 H 3.179935 0.000000 18 O 2.336182 0.967154 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.429314 1.085280 1.050844 2 1 0 0.460539 1.702711 0.950262 3 1 0 -1.331344 1.677597 0.900172 4 1 0 -0.450281 0.613462 2.033632 5 6 0 -0.404519 0.630769 -1.378169 6 1 0 0.479909 1.254898 -1.482808 7 1 0 -0.398185 -0.163143 -2.125766 8 1 0 -1.312145 1.225917 -1.474175 9 6 0 -1.575937 -0.909182 0.155456 10 1 0 -1.542920 -1.679007 -0.615890 11 1 0 -1.547236 -1.365013 1.145400 12 1 0 -2.484991 -0.317827 0.048075 13 6 0 0.882842 -0.822731 0.170920 14 1 0 0.815078 -1.272564 1.169720 15 1 0 0.852333 -1.608635 -0.592803 16 7 0 -0.387958 0.002053 -0.004461 17 1 0 2.757870 -0.429420 -0.176439 18 8 0 1.947331 0.055230 0.032193 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5725074 2.7257977 2.7185545 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 285.8282398966 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 150 RedAO= T NBF= 150 NBsUse= 150 1.00D-06 NBFU= 150 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -289.393324728 A.U. after 9 cycles Convg = 0.2763D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000113567 -0.000074334 -0.000209570 2 1 -0.000123157 0.000146893 -0.000006011 3 1 -0.000063284 -0.000066746 0.000106236 4 1 0.000094936 0.000012313 0.000014867 5 6 0.000241889 0.000089045 -0.000016967 6 1 -0.000077456 0.000094417 -0.000070547 7 1 -0.000056970 -0.000035859 -0.000069179 8 1 -0.000016527 -0.000068562 0.000140156 9 6 -0.000024647 0.000065985 -0.000045845 10 1 -0.000015674 -0.000045963 -0.000152529 11 1 0.000157461 0.000018402 -0.000049542 12 1 -0.000055766 0.000008598 0.000090001 13 6 -0.000182620 -0.000250877 0.000330648 14 1 0.000054021 0.000182301 0.000081371 15 1 -0.000183489 0.000081958 -0.000083824 16 7 -0.000039097 0.000531706 -0.000072474 17 1 -0.000502657 0.000208122 0.000081100 18 8 0.000906605 -0.000897399 -0.000067892 ------------------------------------------------------------------- Cartesian Forces: Max 0.000906605 RMS 0.000229334 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000676529 RMS 0.000143402 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 4 6 5 7 8 9 10 11 12 DE= -2.24D-05 DEPred=-1.23D-05 R= 1.83D+00 SS= 1.41D+00 RLast= 5.48D-02 DXNew= 1.0034D+00 1.6426D-01 Trust test= 1.83D+00 RLast= 5.48D-02 DXMaxT set to 5.97D-01 ITU= 1 0 1 1 1 0 -1 -1 1 0 1 0 Eigenvalues --- 0.00091 0.00230 0.00242 0.00335 0.00605 Eigenvalues --- 0.04714 0.04893 0.05063 0.05754 0.05849 Eigenvalues --- 0.05873 0.05875 0.05901 0.05916 0.06596 Eigenvalues --- 0.06886 0.09216 0.14202 0.14748 0.15291 Eigenvalues --- 0.15980 0.15995 0.16000 0.16000 0.16000 Eigenvalues --- 0.16026 0.16063 0.16155 0.16293 0.17065 Eigenvalues --- 0.24712 0.28539 0.28568 0.28827 0.32768 Eigenvalues --- 0.35357 0.37112 0.37222 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37241 0.37252 0.37459 Eigenvalues --- 0.37902 0.43878 0.48709 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 RFO step: Lambda=-3.91187529D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.35023 -0.35275 -0.03162 0.03414 Iteration 1 RMS(Cart)= 0.01072786 RMS(Int)= 0.00099164 Iteration 2 RMS(Cart)= 0.00148319 RMS(Int)= 0.00000628 Iteration 3 RMS(Cart)= 0.00000599 RMS(Int)= 0.00000122 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000122 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05553 0.00008 0.00003 -0.00085 -0.00082 2.05471 R2 2.05902 0.00014 -0.00004 -0.00075 -0.00080 2.05822 R3 2.06051 0.00009 -0.00005 -0.00079 -0.00085 2.05967 R4 2.85890 -0.00012 -0.00003 0.00135 0.00132 2.86022 R5 2.05511 0.00011 -0.00001 -0.00075 -0.00076 2.05435 R6 2.06079 0.00010 -0.00005 -0.00074 -0.00079 2.06000 R7 2.05902 0.00015 -0.00003 -0.00067 -0.00071 2.05832 R8 2.85507 -0.00009 -0.00007 -0.00009 -0.00016 2.85491 R9 2.06032 0.00015 -0.00002 -0.00076 -0.00078 2.05954 R10 2.06023 0.00016 -0.00002 -0.00081 -0.00083 2.05940 R11 2.05938 0.00008 -0.00001 -0.00044 -0.00045 2.05893 R12 2.84541 -0.00001 0.00001 -0.00116 -0.00115 2.84426 R13 2.07401 0.00005 -0.00001 -0.00070 -0.00071 2.07329 R14 2.07168 0.00009 -0.00003 -0.00133 -0.00136 2.07032 R15 2.88204 -0.00065 0.00025 0.00837 0.00862 2.89066 R16 2.62066 -0.00068 -0.00116 -0.00010 -0.00126 2.61940 R17 1.82766 0.00003 -0.00003 -0.00002 -0.00005 1.82761 A1 1.93467 0.00001 0.00002 -0.00026 -0.00024 1.93443 A2 1.92271 -0.00004 -0.00006 -0.00043 -0.00049 1.92222 A3 1.89606 0.00001 -0.00010 0.00103 0.00093 1.89699 A4 1.92192 0.00000 0.00009 -0.00014 -0.00004 1.92187 A5 1.89168 -0.00001 0.00000 -0.00013 -0.00013 1.89154 A6 1.89592 0.00003 0.00004 -0.00003 0.00001 1.89593 A7 1.92530 -0.00006 -0.00002 0.00003 0.00001 1.92531 A8 1.93423 0.00001 -0.00008 -0.00114 -0.00121 1.93302 A9 1.89377 0.00006 0.00009 0.00133 0.00142 1.89520 A10 1.91993 0.00001 -0.00010 -0.00130 -0.00140 1.91853 A11 1.89685 0.00003 0.00007 0.00034 0.00041 1.89725 A12 1.89288 -0.00005 0.00004 0.00082 0.00086 1.89374 A13 1.92451 -0.00002 -0.00012 -0.00002 -0.00014 1.92438 A14 1.91633 0.00005 -0.00010 -0.00132 -0.00142 1.91491 A15 1.90528 0.00001 0.00025 0.00084 0.00109 1.90636 A16 1.91592 0.00005 -0.00021 -0.00176 -0.00197 1.91395 A17 1.90572 0.00000 0.00015 0.00087 0.00102 1.90674 A18 1.89576 -0.00008 0.00004 0.00143 0.00148 1.89724 A19 1.91606 0.00010 0.00010 -0.00164 -0.00155 1.91451 A20 1.84924 0.00015 -0.00068 -0.00240 -0.00308 1.84616 A21 1.98003 0.00008 0.00022 -0.00002 0.00021 1.98024 A22 1.85917 0.00014 -0.00005 -0.00076 -0.00081 1.85835 A23 1.98834 0.00008 0.00087 0.00060 0.00147 1.98981 A24 1.86055 -0.00057 -0.00063 0.00415 0.00352 1.86407 A25 1.91345 -0.00003 0.00002 0.00068 0.00070 1.91414 A26 1.91523 0.00004 0.00037 0.00013 0.00050 1.91573 A27 1.90687 0.00003 -0.00069 -0.00227 -0.00296 1.90391 A28 1.91745 0.00005 0.00045 0.00093 0.00138 1.91884 A29 1.91637 -0.00001 -0.00026 -0.00067 -0.00093 1.91544 A30 1.89433 -0.00007 0.00011 0.00118 0.00128 1.89561 A31 4.30014 -0.00021 0.00123 0.04060 0.04183 4.34197 A32 2.56298 0.00032 0.00888 0.15655 0.16543 2.72840 D1 -1.08249 -0.00001 0.00085 -0.00445 -0.00360 -1.08609 D2 3.09331 -0.00007 0.00004 -0.00611 -0.00606 3.08725 D3 1.01835 -0.00002 0.00011 -0.00625 -0.00614 1.01221 D4 1.02103 0.00001 0.00082 -0.00424 -0.00343 1.01760 D5 -1.08635 -0.00005 0.00001 -0.00590 -0.00589 -1.09224 D6 3.12187 -0.00001 0.00008 -0.00605 -0.00597 3.11590 D7 3.10911 0.00002 0.00095 -0.00451 -0.00356 3.10556 D8 1.00173 -0.00005 0.00015 -0.00616 -0.00602 0.99572 D9 -1.07323 0.00000 0.00022 -0.00631 -0.00610 -1.07933 D10 1.07079 0.00002 -0.00342 -0.00242 -0.00584 1.06495 D11 -3.10636 0.00007 -0.00267 -0.00125 -0.00391 -3.11028 D12 -1.02425 0.00001 -0.00242 0.00036 -0.00206 -1.02632 D13 -3.11849 0.00000 -0.00335 -0.00141 -0.00476 -3.12325 D14 -1.01246 0.00005 -0.00260 -0.00024 -0.00283 -1.01529 D15 1.06965 -0.00001 -0.00235 0.00137 -0.00098 1.06867 D16 -1.03157 0.00000 -0.00341 -0.00231 -0.00572 -1.03728 D17 1.07446 0.00005 -0.00265 -0.00113 -0.00379 1.07068 D18 -3.12662 -0.00001 -0.00241 0.00047 -0.00193 -3.12855 D19 3.13064 0.00001 -0.00137 -0.00386 -0.00523 3.12541 D20 1.02569 0.00000 -0.00191 -0.00537 -0.00728 1.01841 D21 -1.06986 0.00003 -0.00193 -0.00583 -0.00776 -1.07762 D22 -1.04745 -0.00001 -0.00127 -0.00284 -0.00411 -1.05156 D23 3.13079 -0.00002 -0.00181 -0.00435 -0.00616 3.12462 D24 1.03523 0.00000 -0.00183 -0.00481 -0.00664 1.02859 D25 1.04148 0.00000 -0.00142 -0.00361 -0.00502 1.03645 D26 -1.06347 -0.00001 -0.00196 -0.00512 -0.00708 -1.07055 D27 3.12416 0.00001 -0.00198 -0.00557 -0.00755 3.11660 D28 1.07267 -0.00011 0.00331 -0.00062 0.00268 1.07535 D29 -3.11147 -0.00014 0.00274 -0.00161 0.00113 -3.11034 D30 -1.01524 -0.00013 0.00321 -0.00016 0.00305 -1.01220 D31 3.11243 0.00014 0.00307 -0.00400 -0.00093 3.11150 D32 -1.07171 0.00011 0.00250 -0.00499 -0.00248 -1.07419 D33 1.02452 0.00012 0.00297 -0.00354 -0.00057 1.02395 D34 -1.04156 0.00000 0.00373 -0.00149 0.00224 -1.03932 D35 1.05748 -0.00003 0.00316 -0.00247 0.00070 1.05818 D36 -3.12948 -0.00002 0.00363 -0.00102 0.00261 -3.12687 Item Value Threshold Converged? Maximum Force 0.000677 0.000450 NO RMS Force 0.000143 0.000300 YES Maximum Displacement 0.074098 0.001800 NO RMS Displacement 0.011476 0.001200 NO Predicted change in Energy=-1.704357D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.342330 0.377460 1.312807 2 1 0 -2.705999 1.401025 1.360659 3 1 0 -2.712247 -0.204880 2.155611 4 1 0 -1.252538 0.366735 1.299318 5 6 0 -4.357969 -0.301091 0.052029 6 1 0 -4.733254 0.717370 0.113032 7 1 0 -4.704141 -0.777623 -0.865256 8 1 0 -4.677552 -0.882577 0.915818 9 6 0 -2.295686 -1.651917 -0.093004 10 1 0 -2.678071 -2.106690 -1.006655 11 1 0 -1.207234 -1.606012 -0.121274 12 1 0 -2.615706 -2.235278 0.769763 13 6 0 -2.367823 0.569406 -1.158509 14 1 0 -1.271823 0.530873 -1.126670 15 1 0 -2.729311 0.057081 -2.056907 16 7 0 -2.847932 -0.257670 0.035366 17 1 0 -2.936668 2.289938 -1.850790 18 8 0 -2.880109 1.846721 -0.993061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087304 0.000000 3 H 1.089164 1.791903 0.000000 4 H 1.089928 1.784956 1.786262 0.000000 5 C 2.472407 2.709006 2.672587 3.412540 0.000000 6 H 2.696576 2.476635 3.017805 3.693996 1.087116 7 H 3.414136 3.700510 3.663511 4.231844 1.090105 8 H 2.683013 3.049547 2.420493 3.665867 1.089216 9 C 2.469180 3.406163 2.706235 2.664897 2.469571 10 H 3.415205 4.231904 3.690254 3.669807 2.683851 11 H 2.697998 3.672151 3.067970 2.431433 3.414672 12 H 2.682543 3.685106 2.460165 2.984817 2.700316 13 C 2.478890 2.674353 3.420752 2.706631 2.486735 14 H 2.668439 3.000139 3.659170 2.431611 3.406728 15 H 3.406959 3.672395 4.220690 3.679809 2.688573 16 N 1.513565 2.127866 2.125238 2.129023 1.510754 17 H 3.744216 3.340176 4.725011 4.056869 3.514860 18 O 2.786568 2.401866 3.761833 3.177161 2.808804 6 7 8 9 10 6 H 0.000000 7 H 1.786868 0.000000 8 H 1.790921 1.784361 0.000000 9 C 3.405541 2.676082 2.698684 0.000000 10 H 3.667804 2.427215 3.031877 1.089860 0.000000 11 H 4.229163 3.669890 3.693511 1.089786 1.788278 12 H 3.692349 3.026484 2.470293 1.089537 1.782157 13 C 2.689605 2.712723 3.427235 2.464707 2.698296 14 H 3.681460 3.682568 4.215280 2.623229 2.991433 15 H 3.026616 2.452899 3.676370 2.639246 2.405735 16 N 2.123953 2.127671 2.124433 1.505117 2.129210 17 H 3.091486 3.674938 4.555178 4.363357 4.484392 18 O 2.435780 3.198533 3.784665 3.659525 3.958594 11 12 13 14 15 11 H 0.000000 12 H 1.781493 0.000000 13 C 2.674933 3.412614 0.000000 14 H 2.362471 3.613042 1.097139 0.000000 15 H 2.971409 3.641137 1.095568 1.792789 0.000000 16 N 2.129425 2.122311 1.529672 2.110982 2.119138 17 H 4.600064 5.239074 1.939863 2.527918 2.251917 18 O 3.934449 4.454232 1.386126 2.082281 2.087420 16 17 18 16 N 0.000000 17 H 3.171082 0.000000 18 O 2.342469 0.967129 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.432747 1.145268 0.985168 2 1 0 0.458945 1.753443 0.853880 3 1 0 -1.331872 1.730137 0.796007 4 1 0 -0.459770 0.731730 1.993236 5 6 0 -0.403302 0.548283 -1.413902 6 1 0 0.478014 1.169413 -1.552833 7 1 0 -0.391165 -0.287699 -2.113412 8 1 0 -1.312523 1.132517 -1.549470 9 6 0 -1.576590 -0.899731 0.206416 10 1 0 -1.546091 -1.710221 -0.521574 11 1 0 -1.546588 -1.300906 1.219230 12 1 0 -2.486987 -0.316983 0.069768 13 6 0 0.886426 -0.809782 0.221980 14 1 0 0.813584 -1.199897 1.244828 15 1 0 0.858437 -1.639776 -0.492580 16 7 0 -0.390101 0.001770 -0.005525 17 1 0 2.743539 -0.442741 -0.201670 18 8 0 1.951307 0.058045 0.036912 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5692501 2.7195455 2.7135536 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 285.6723931105 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 150 RedAO= T NBF= 150 NBsUse= 150 1.00D-06 NBFU= 150 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.393323810 A.U. after 10 cycles Convg = 0.8754D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000267327 -0.000488346 -0.000585067 2 1 -0.000374257 0.000400082 -0.000133650 3 1 -0.000180051 -0.000213079 0.000322335 4 1 0.000365368 -0.000035365 -0.000033524 5 6 0.000546196 -0.000148949 0.000061106 6 1 0.000027767 0.000454417 -0.000065649 7 1 -0.000096632 -0.000125970 -0.000332103 8 1 0.000011381 -0.000201532 0.000426970 9 6 -0.000152685 0.000007974 0.000038317 10 1 -0.000100270 -0.000103731 -0.000500582 11 1 0.000480174 0.000164678 -0.000145771 12 1 -0.000225364 0.000031961 0.000327049 13 6 -0.000314797 -0.001762427 0.001988940 14 1 0.000246869 0.000399177 0.000216704 15 1 -0.000410311 0.000011579 -0.000348102 16 7 0.000127372 0.001809389 -0.000618619 17 1 -0.001007829 0.001065513 0.000475810 18 8 0.001324395 -0.001265372 -0.001094162 ------------------------------------------------------------------- Cartesian Forces: Max 0.001988940 RMS 0.000627116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002030759 RMS 0.000377013 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 4 6 5 7 8 9 10 11 12 13 DE= 9.18D-07 DEPred=-1.70D-05 R=-5.39D-02 Trust test=-5.39D-02 RLast= 1.73D-01 DXMaxT set to 2.98D-01 ITU= -1 1 0 1 1 1 0 -1 -1 1 0 1 0 Eigenvalues --- 0.00104 0.00230 0.00245 0.00320 0.00556 Eigenvalues --- 0.04707 0.04873 0.04932 0.05738 0.05837 Eigenvalues --- 0.05863 0.05872 0.05903 0.05915 0.06744 Eigenvalues --- 0.07143 0.09184 0.14159 0.14683 0.14922 Eigenvalues --- 0.15989 0.15996 0.16000 0.16000 0.16002 Eigenvalues --- 0.16024 0.16106 0.16217 0.16336 0.17328 Eigenvalues --- 0.21863 0.28407 0.28596 0.28939 0.32376 Eigenvalues --- 0.36319 0.37058 0.37219 0.37225 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37257 0.37291 Eigenvalues --- 0.38221 0.42593 0.56003 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.89426531D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.56775 0.07587 0.00111 0.13912 0.21614 Iteration 1 RMS(Cart)= 0.00536280 RMS(Int)= 0.00037775 Iteration 2 RMS(Cart)= 0.00020403 RMS(Int)= 0.00000140 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000138 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05471 0.00038 0.00029 0.00068 0.00097 2.05568 R2 2.05822 0.00043 0.00035 0.00044 0.00079 2.05901 R3 2.05967 0.00036 0.00031 0.00040 0.00072 2.06038 R4 2.86022 -0.00063 -0.00048 -0.00095 -0.00143 2.85879 R5 2.05435 0.00041 0.00033 0.00036 0.00069 2.05504 R6 2.06000 0.00037 0.00028 0.00043 0.00071 2.06071 R7 2.05832 0.00044 0.00030 0.00049 0.00079 2.05911 R8 2.85491 -0.00049 0.00069 -0.00187 -0.00118 2.85373 R9 2.05954 0.00050 0.00036 0.00050 0.00086 2.06039 R10 2.05940 0.00049 0.00040 0.00047 0.00087 2.06027 R11 2.05893 0.00031 0.00007 0.00048 0.00055 2.05947 R12 2.84426 -0.00007 0.00143 -0.00184 -0.00041 2.84385 R13 2.07329 0.00024 0.00011 0.00060 0.00071 2.07400 R14 2.07032 0.00041 0.00058 0.00053 0.00111 2.07143 R15 2.89066 -0.00192 -0.00678 0.00263 -0.00416 2.88651 R16 2.61940 -0.00024 -0.00070 0.00017 -0.00053 2.61887 R17 1.82761 0.00012 0.00102 -0.00201 -0.00099 1.82661 A1 1.93443 0.00010 -0.00025 0.00071 0.00046 1.93489 A2 1.92222 0.00010 -0.00040 0.00101 0.00061 1.92283 A3 1.89699 -0.00025 0.00016 -0.00148 -0.00132 1.89567 A4 1.92187 0.00003 -0.00031 0.00067 0.00036 1.92223 A5 1.89154 0.00003 0.00047 -0.00039 0.00008 1.89162 A6 1.89593 -0.00001 0.00036 -0.00059 -0.00023 1.89569 A7 1.92531 0.00007 -0.00070 0.00104 0.00034 1.92564 A8 1.93302 0.00018 0.00048 0.00032 0.00080 1.93382 A9 1.89520 -0.00025 0.00002 -0.00150 -0.00148 1.89372 A10 1.91853 0.00012 0.00055 0.00046 0.00101 1.91954 A11 1.89725 0.00003 0.00009 -0.00022 -0.00013 1.89712 A12 1.89374 -0.00015 -0.00045 -0.00016 -0.00060 1.89314 A13 1.92438 0.00002 -0.00030 0.00022 -0.00008 1.92429 A14 1.91491 0.00020 0.00077 0.00049 0.00126 1.91617 A15 1.90636 -0.00003 -0.00039 -0.00020 -0.00059 1.90578 A16 1.91395 0.00024 0.00111 0.00033 0.00144 1.91539 A17 1.90674 -0.00015 -0.00046 -0.00044 -0.00090 1.90584 A18 1.89724 -0.00030 -0.00075 -0.00042 -0.00117 1.89606 A19 1.91451 0.00021 0.00156 -0.00019 0.00138 1.91589 A20 1.84616 0.00022 0.00200 -0.00111 0.00089 1.84706 A21 1.98024 0.00002 -0.00001 -0.00006 -0.00007 1.98017 A22 1.85835 0.00019 0.00091 -0.00045 0.00047 1.85883 A23 1.98981 0.00005 -0.00055 0.00114 0.00059 1.99040 A24 1.86407 -0.00068 -0.00386 0.00047 -0.00338 1.86069 A25 1.91414 -0.00014 -0.00039 -0.00033 -0.00072 1.91342 A26 1.91573 0.00009 0.00018 -0.00016 0.00002 1.91575 A27 1.90391 0.00010 0.00136 0.00025 0.00161 1.90552 A28 1.91884 0.00007 -0.00030 -0.00044 -0.00074 1.91810 A29 1.91544 0.00007 0.00015 0.00088 0.00103 1.91647 A30 1.89561 -0.00018 -0.00099 -0.00019 -0.00119 1.89442 A31 4.34197 -0.00203 -0.03301 0.00776 -0.02524 4.31672 A32 2.72840 0.00055 -0.09852 0.05714 -0.04138 2.68702 D1 -1.08609 -0.00004 -0.00359 0.00074 -0.00285 -1.08894 D2 3.08725 -0.00009 -0.00309 0.00160 -0.00150 3.08575 D3 1.01221 0.00002 -0.00281 0.00177 -0.00103 1.01117 D4 1.01760 -0.00005 -0.00352 0.00050 -0.00303 1.01458 D5 -1.09224 -0.00010 -0.00302 0.00135 -0.00167 -1.09391 D6 3.11590 0.00001 -0.00274 0.00153 -0.00121 3.11469 D7 3.10556 0.00000 -0.00342 0.00074 -0.00268 3.10288 D8 0.99572 -0.00005 -0.00292 0.00159 -0.00133 0.99439 D9 -1.07933 0.00006 -0.00263 0.00177 -0.00086 -1.08019 D10 1.06495 0.00004 0.00847 -0.00378 0.00470 1.06965 D11 -3.11028 0.00010 0.00826 -0.00446 0.00380 -3.10648 D12 -1.02632 -0.00004 0.00695 -0.00443 0.00252 -1.02379 D13 -3.12325 -0.00001 0.00769 -0.00353 0.00416 -3.11909 D14 -1.01529 0.00005 0.00748 -0.00422 0.00326 -1.01203 D15 1.06867 -0.00008 0.00617 -0.00418 0.00198 1.07065 D16 -1.03728 0.00006 0.00814 -0.00319 0.00495 -1.03233 D17 1.07068 0.00012 0.00793 -0.00388 0.00405 1.07473 D18 -3.12855 -0.00001 0.00662 -0.00384 0.00277 -3.12577 D19 3.12541 0.00000 0.00337 -0.00172 0.00165 3.12706 D20 1.01841 0.00008 0.00393 -0.00093 0.00299 1.02140 D21 -1.07762 0.00006 0.00452 -0.00162 0.00290 -1.07472 D22 -1.05156 -0.00008 0.00248 -0.00184 0.00064 -1.05092 D23 3.12462 0.00000 0.00304 -0.00106 0.00198 3.12660 D24 1.02859 -0.00002 0.00364 -0.00174 0.00189 1.03049 D25 1.03645 -0.00005 0.00311 -0.00195 0.00116 1.03761 D26 -1.07055 0.00003 0.00367 -0.00116 0.00250 -1.06805 D27 3.11660 0.00001 0.00426 -0.00185 0.00242 3.11902 D28 1.07535 -0.00021 -0.00195 0.00022 -0.00173 1.07362 D29 -3.11034 -0.00028 -0.00150 0.00051 -0.00099 -3.11133 D30 -1.01220 -0.00026 -0.00237 0.00037 -0.00200 -1.01420 D31 3.11150 0.00022 0.00122 -0.00073 0.00048 3.11198 D32 -1.07419 0.00014 0.00167 -0.00044 0.00123 -1.07296 D33 1.02395 0.00016 0.00080 -0.00058 0.00022 1.02417 D34 -1.03932 0.00001 -0.00100 0.00062 -0.00039 -1.03971 D35 1.05818 -0.00007 -0.00055 0.00091 0.00035 1.05853 D36 -3.12687 -0.00005 -0.00143 0.00078 -0.00065 -3.12752 Item Value Threshold Converged? Maximum Force 0.002031 0.000450 NO RMS Force 0.000377 0.000300 NO Maximum Displacement 0.029835 0.001800 NO RMS Displacement 0.005388 0.001200 NO Predicted change in Energy=-8.972907D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.343155 0.378096 1.310809 2 1 0 -2.706674 1.402384 1.355938 3 1 0 -2.714596 -0.202959 2.154371 4 1 0 -1.252987 0.366301 1.297913 5 6 0 -4.357451 -0.302729 0.052550 6 1 0 -4.732460 0.716489 0.108899 7 1 0 -4.703895 -0.783858 -0.862677 8 1 0 -4.675102 -0.880416 0.920121 9 6 0 -2.295563 -1.651683 -0.093022 10 1 0 -2.676824 -2.106188 -1.007815 11 1 0 -1.206679 -1.604579 -0.120406 12 1 0 -2.617284 -2.234041 0.770157 13 6 0 -2.369256 0.565602 -1.159850 14 1 0 -1.272803 0.529132 -1.128242 15 1 0 -2.731636 0.051723 -2.057717 16 7 0 -2.848102 -0.257691 0.034331 17 1 0 -2.928159 2.305726 -1.839892 18 8 0 -2.883768 1.841561 -0.993191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087818 0.000000 3 H 1.089583 1.792954 0.000000 4 H 1.090308 1.786068 1.787142 0.000000 5 C 2.470653 2.707637 2.669565 3.411191 0.000000 6 H 2.695900 2.475756 3.016805 3.693659 1.087481 7 H 3.412809 3.700108 3.660236 4.230812 1.090481 8 H 2.678519 3.045623 2.413691 3.661680 1.089635 9 C 2.468402 3.405263 2.706504 2.663441 2.468248 10 H 3.414531 4.230638 3.690952 3.668363 2.683532 11 H 2.696471 3.670341 3.068055 2.428608 3.413516 12 H 2.681550 3.684388 2.459839 2.983556 2.696869 13 C 2.477902 2.672685 3.419650 2.706728 2.485324 14 H 2.667852 2.998283 3.659272 2.431693 3.406071 15 H 3.406524 3.671232 4.219815 3.680436 2.687404 16 N 1.512809 2.126616 2.124944 2.128472 1.510131 17 H 3.739639 3.328425 4.721572 4.051344 3.525373 18 O 2.782519 2.396382 3.757104 3.175689 2.804158 6 7 8 9 10 6 H 0.000000 7 H 1.787685 0.000000 8 H 1.792060 1.785643 0.000000 9 C 3.404039 2.673116 2.698799 0.000000 10 H 3.666088 2.424591 3.035222 1.090313 0.000000 11 H 4.227419 3.668115 3.692840 1.090246 1.788975 12 H 3.690103 3.020450 2.467672 1.089827 1.783557 13 C 2.686489 2.712912 3.425518 2.461688 2.693729 14 H 3.678974 3.683322 4.214055 2.621769 2.988426 15 H 3.023151 2.452779 3.676067 2.636623 2.400392 16 N 2.122592 2.127309 2.123756 1.504902 2.128931 17 H 3.094990 3.695093 4.563001 4.371820 4.496721 18 O 2.428591 3.197299 3.778730 3.655003 3.953197 11 12 13 14 15 11 H 0.000000 12 H 1.783011 0.000000 13 C 2.672400 3.409464 0.000000 14 H 2.360685 3.612018 1.097516 0.000000 15 H 2.970186 3.637948 1.096155 1.794446 0.000000 16 N 2.128924 2.121479 1.527473 2.110032 2.118011 17 H 4.605498 5.245806 1.950092 2.530402 2.273015 18 O 3.930683 4.448701 1.385846 2.082287 2.088032 16 17 18 16 N 0.000000 17 H 3.176512 0.000000 18 O 2.337506 0.966603 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.429895 1.104686 1.029861 2 1 0 0.464157 1.715028 0.922615 3 1 0 -1.327741 1.699066 0.863204 4 1 0 -0.458712 0.650981 2.020867 5 6 0 -0.403423 0.604879 -1.389564 6 1 0 0.481188 1.226870 -1.504478 7 1 0 -0.396694 -0.202535 -2.122494 8 1 0 -1.310637 1.198608 -1.497972 9 6 0 -1.576240 -0.905586 0.170962 10 1 0 -1.545363 -1.687540 -0.588232 11 1 0 -1.546153 -1.346004 1.167838 12 1 0 -2.485460 -0.315750 0.056349 13 6 0 0.883907 -0.820206 0.188012 14 1 0 0.812439 -1.250462 1.195142 15 1 0 0.853935 -1.620731 -0.560197 16 7 0 -0.388816 0.002032 -0.005058 17 1 0 2.752831 -0.423636 -0.202774 18 8 0 1.947728 0.054905 0.036240 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5729406 2.7252976 2.7180785 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 285.8241982284 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 150 RedAO= T NBF= 150 NBsUse= 150 1.00D-06 NBFU= 150 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.393351404 A.U. after 9 cycles Convg = 0.8463D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000141074 -0.000080542 -0.000255112 2 1 -0.000134572 0.000086195 0.000035008 3 1 -0.000028336 -0.000058942 0.000117846 4 1 0.000132389 0.000037614 0.000043505 5 6 0.000115955 0.000030421 0.000023277 6 1 -0.000091450 0.000127062 -0.000065843 7 1 -0.000081539 -0.000027183 -0.000098545 8 1 -0.000018805 -0.000060084 0.000118558 9 6 0.000072679 -0.000210518 -0.000010546 10 1 -0.000012083 -0.000040374 -0.000152219 11 1 0.000160494 0.000008180 -0.000058099 12 1 -0.000059103 -0.000001394 0.000073678 13 6 -0.000309668 -0.000680584 0.000633215 14 1 0.000010106 0.000334007 0.000055325 15 1 -0.000226950 0.000195294 -0.000100380 16 7 0.000139012 0.000968895 -0.000440146 17 1 -0.000405129 -0.000024415 -0.000457960 18 8 0.000878074 -0.000603631 0.000538438 ------------------------------------------------------------------- Cartesian Forces: Max 0.000968895 RMS 0.000287871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001027001 RMS 0.000173671 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 4 6 5 7 8 9 10 11 12 13 14 DE= -2.76D-05 DEPred=-8.97D-06 R= 3.08D+00 SS= 1.41D+00 RLast= 5.12D-02 DXNew= 5.0170D-01 1.5364D-01 Trust test= 3.08D+00 RLast= 5.12D-02 DXMaxT set to 2.98D-01 ITU= 1 -1 1 0 1 1 1 0 -1 -1 1 0 1 0 Eigenvalues --- 0.00008 0.00230 0.00239 0.00306 0.00564 Eigenvalues --- 0.04674 0.04709 0.04896 0.05753 0.05846 Eigenvalues --- 0.05874 0.05878 0.05909 0.05927 0.06744 Eigenvalues --- 0.07525 0.11289 0.14057 0.14651 0.15502 Eigenvalues --- 0.15932 0.15995 0.15997 0.16000 0.16007 Eigenvalues --- 0.16033 0.16041 0.16105 0.16565 0.17549 Eigenvalues --- 0.25546 0.28071 0.28607 0.28884 0.32036 Eigenvalues --- 0.34133 0.36461 0.37223 0.37228 0.37230 Eigenvalues --- 0.37230 0.37231 0.37247 0.37250 0.37401 Eigenvalues --- 0.37568 0.38509 0.56884 Eigenvalue 1 is 8.21D-05 Eigenvector: A32 A31 D27 D21 D24 1 0.97570 0.13353 -0.04338 -0.04082 -0.04051 D26 D5 D20 D23 D10 1 -0.03791 -0.03573 -0.03535 -0.03504 -0.03486 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-9.77143063D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.43146 0.97875 -3.33253 -0.25157 0.17390 Maximum step size ( 0.298) exceeded in Quadratic search. -- Step size scaled by 0.436 Iteration 1 RMS(Cart)= 0.01260753 RMS(Int)= 0.01026825 Iteration 2 RMS(Cart)= 0.00475870 RMS(Int)= 0.00017991 Iteration 3 RMS(Cart)= 0.00027792 RMS(Int)= 0.00000122 Iteration 4 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000120 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05568 0.00006 -0.00020 0.00070 0.00050 2.05617 R2 2.05901 0.00014 -0.00036 0.00047 0.00010 2.05912 R3 2.06038 0.00013 -0.00052 0.00046 -0.00006 2.06032 R4 2.85879 -0.00007 0.00046 -0.00095 -0.00049 2.85831 R5 2.05504 0.00015 -0.00043 0.00054 0.00010 2.05515 R6 2.06071 0.00012 -0.00044 0.00048 0.00004 2.06075 R7 2.05911 0.00013 -0.00022 0.00050 0.00027 2.05939 R8 2.85373 0.00007 -0.00141 -0.00120 -0.00261 2.85112 R9 2.06039 0.00015 -0.00026 0.00062 0.00035 2.06075 R10 2.06027 0.00016 -0.00032 0.00061 0.00029 2.06056 R11 2.05947 0.00008 -0.00011 0.00043 0.00032 2.05980 R12 2.84385 0.00030 -0.00206 -0.00013 -0.00219 2.84166 R13 2.07400 0.00000 -0.00034 0.00030 -0.00004 2.07397 R14 2.07143 0.00006 -0.00087 0.00041 -0.00046 2.07098 R15 2.88651 -0.00103 0.00832 -0.00087 0.00745 2.89395 R16 2.61887 -0.00067 -0.00247 -0.00217 -0.00463 2.61423 R17 1.82661 0.00041 -0.00101 -0.00044 -0.00145 1.82516 A1 1.93489 -0.00002 0.00008 0.00021 0.00029 1.93517 A2 1.92283 -0.00007 -0.00014 0.00036 0.00023 1.92305 A3 1.89567 0.00006 0.00000 -0.00106 -0.00106 1.89462 A4 1.92223 -0.00004 0.00030 0.00029 0.00059 1.92282 A5 1.89162 0.00001 -0.00006 0.00011 0.00004 1.89167 A6 1.89569 0.00007 -0.00019 0.00006 -0.00013 1.89557 A7 1.92564 -0.00007 0.00030 0.00037 0.00067 1.92631 A8 1.93382 0.00001 -0.00096 0.00013 -0.00083 1.93299 A9 1.89372 0.00006 0.00066 -0.00117 -0.00051 1.89321 A10 1.91954 0.00000 -0.00105 0.00035 -0.00069 1.91885 A11 1.89712 0.00005 0.00050 0.00035 0.00085 1.89797 A12 1.89314 -0.00003 0.00061 -0.00007 0.00054 1.89368 A13 1.92429 -0.00003 -0.00034 -0.00045 -0.00078 1.92351 A14 1.91617 0.00004 -0.00077 0.00053 -0.00024 1.91593 A15 1.90578 0.00000 0.00103 0.00010 0.00114 1.90691 A16 1.91539 0.00005 -0.00142 0.00042 -0.00100 1.91439 A17 1.90584 0.00001 0.00057 -0.00026 0.00030 1.90614 A18 1.89606 -0.00007 0.00097 -0.00035 0.00062 1.89668 A19 1.91589 0.00007 -0.00081 0.00109 0.00028 1.91617 A20 1.84706 0.00026 -0.00365 -0.00080 -0.00445 1.84261 A21 1.98017 -0.00014 0.00006 -0.00148 -0.00142 1.97875 A22 1.85883 0.00017 -0.00057 0.00037 -0.00021 1.85862 A23 1.99040 -0.00014 0.00289 0.00074 0.00362 1.99402 A24 1.86069 -0.00016 0.00160 0.00003 0.00162 1.86231 A25 1.91342 -0.00002 0.00025 -0.00029 -0.00004 1.91338 A26 1.91575 0.00002 0.00081 0.00045 0.00126 1.91701 A27 1.90552 0.00005 -0.00278 -0.00045 -0.00323 1.90230 A28 1.91810 0.00005 0.00131 0.00035 0.00165 1.91975 A29 1.91647 -0.00002 -0.00025 0.00049 0.00025 1.91672 A30 1.89442 -0.00007 0.00063 -0.00056 0.00007 1.89449 A31 4.31672 0.00050 0.03464 0.01461 0.04925 4.36597 A32 2.68702 0.00020 0.20217 0.09175 0.29393 2.98095 D1 -1.08894 0.00001 -0.00949 0.00138 -0.00811 -1.09705 D2 3.08575 -0.00005 -0.01178 0.00086 -0.01092 3.07483 D3 1.01117 -0.00001 -0.01135 0.00154 -0.00981 1.00136 D4 1.01458 0.00002 -0.00943 0.00108 -0.00835 1.00623 D5 -1.09391 -0.00004 -0.01172 0.00055 -0.01116 -1.10508 D6 3.11469 0.00001 -0.01129 0.00123 -0.01006 3.10463 D7 3.10288 0.00002 -0.00922 0.00153 -0.00769 3.09519 D8 0.99439 -0.00004 -0.01150 0.00100 -0.01051 0.98388 D9 -1.08019 0.00001 -0.01108 0.00168 -0.00940 -1.08959 D10 1.06965 0.00003 -0.00329 -0.00501 -0.00830 1.06134 D11 -3.10648 0.00006 -0.00130 -0.00442 -0.00572 -3.11220 D12 -1.02379 0.00000 0.00012 -0.00459 -0.00446 -1.02826 D13 -3.11909 0.00000 -0.00226 -0.00504 -0.00730 -3.12639 D14 -1.01203 0.00004 -0.00027 -0.00445 -0.00472 -1.01675 D15 1.07065 -0.00003 0.00116 -0.00462 -0.00346 1.06719 D16 -1.03233 0.00001 -0.00288 -0.00445 -0.00733 -1.03966 D17 1.07473 0.00004 -0.00089 -0.00386 -0.00475 1.06998 D18 -3.12577 -0.00002 0.00054 -0.00403 -0.00349 -3.12926 D19 3.12706 0.00001 -0.00658 -0.00186 -0.00844 3.11862 D20 1.02140 0.00000 -0.00824 -0.00201 -0.01024 1.01116 D21 -1.07472 0.00004 -0.00910 -0.00247 -0.01158 -1.08629 D22 -1.05092 -0.00002 -0.00602 -0.00251 -0.00852 -1.05944 D23 3.12660 -0.00003 -0.00767 -0.00265 -0.01032 3.11628 D24 1.03049 0.00001 -0.00854 -0.00312 -0.01165 1.01883 D25 1.03761 0.00001 -0.00683 -0.00236 -0.00918 1.02843 D26 -1.06805 -0.00001 -0.00848 -0.00250 -0.01098 -1.07903 D27 3.11902 0.00003 -0.00935 -0.00297 -0.01232 3.10670 D28 1.07362 -0.00014 0.00443 -0.00391 0.00053 1.07414 D29 -3.11133 -0.00015 0.00287 -0.00424 -0.00136 -3.11269 D30 -1.01420 -0.00015 0.00470 -0.00386 0.00084 -1.01335 D31 3.11198 0.00014 0.00151 -0.00286 -0.00135 3.11063 D32 -1.07296 0.00013 -0.00005 -0.00319 -0.00325 -1.07621 D33 1.02417 0.00013 0.00178 -0.00282 -0.00104 1.02313 D34 -1.03971 -0.00002 0.00545 -0.00178 0.00366 -1.03605 D35 1.05853 -0.00003 0.00389 -0.00212 0.00177 1.06030 D36 -3.12752 -0.00003 0.00572 -0.00174 0.00398 -3.12354 Item Value Threshold Converged? Maximum Force 0.001027 0.000450 NO RMS Force 0.000174 0.000300 YES Maximum Displacement 0.109274 0.001800 NO RMS Displacement 0.017279 0.001200 NO Predicted change in Energy=-6.257689D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.342627 0.376040 1.313305 2 1 0 -2.696360 1.404254 1.352890 3 1 0 -2.725407 -0.199010 2.155983 4 1 0 -1.252611 0.353221 1.306770 5 6 0 -4.354466 -0.296974 0.049621 6 1 0 -4.725401 0.723322 0.113944 7 1 0 -4.701284 -0.769682 -0.869867 8 1 0 -4.676953 -0.880166 0.911891 9 6 0 -2.296544 -1.650942 -0.094497 10 1 0 -2.683901 -2.106842 -1.006253 11 1 0 -1.207658 -1.605337 -0.129395 12 1 0 -2.612127 -2.232722 0.771549 13 6 0 -2.359847 0.571337 -1.156992 14 1 0 -1.263871 0.529009 -1.117712 15 1 0 -2.718815 0.060738 -2.057800 16 7 0 -2.846303 -0.257341 0.035436 17 1 0 -2.985985 2.266477 -1.849271 18 8 0 -2.866234 1.847489 -0.987327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088080 0.000000 3 H 1.089638 1.793394 0.000000 4 H 1.090274 1.786396 1.787527 0.000000 5 C 2.469279 2.709613 2.664618 3.409498 0.000000 6 H 2.690108 2.472986 3.003430 3.690538 1.087536 7 H 3.412064 3.699509 3.658624 4.229894 1.090502 8 H 2.681094 3.055455 2.412523 3.661050 1.089780 9 C 2.468337 3.404263 2.712322 2.658949 2.467598 10 H 3.414897 4.230072 3.693411 3.667502 2.679791 11 H 2.700998 3.670292 3.082900 2.429102 3.412661 12 H 2.678016 3.684108 2.462818 2.970159 2.702599 13 C 2.478064 2.665801 3.420946 2.709919 2.487646 14 H 2.664012 2.986964 3.658303 2.430872 3.405391 15 H 3.406652 3.665835 4.221787 3.681797 2.691567 16 N 1.512551 2.125809 2.124792 2.128128 1.508750 17 H 3.740260 3.328835 4.710476 4.077465 3.471284 18 O 2.780689 2.387871 3.753450 3.177970 2.808704 6 7 8 9 10 6 H 0.000000 7 H 1.788163 0.000000 8 H 1.791714 1.785347 0.000000 9 C 3.402928 2.675928 2.696898 0.000000 10 H 3.665023 2.424135 3.025933 1.090500 0.000000 11 H 4.225681 3.667702 3.694070 1.090399 1.788766 12 H 3.692772 3.033037 2.472369 1.089998 1.783698 13 C 2.689651 2.713503 3.428720 2.464026 2.701921 14 H 3.679256 3.682911 4.213572 2.620223 2.996101 15 H 3.030161 2.455802 3.679493 2.638697 2.409434 16 N 2.121054 2.126740 2.123055 1.503743 2.128884 17 H 3.043207 3.622119 4.514948 4.347497 4.464062 18 O 2.435786 3.198560 3.784948 3.655230 3.958577 11 12 13 14 15 11 H 0.000000 12 H 1.782651 0.000000 13 C 2.668595 3.412574 0.000000 14 H 2.352735 3.607528 1.097496 0.000000 15 H 2.962794 3.643701 1.095913 1.794409 0.000000 16 N 2.128243 2.121045 1.531414 2.110021 2.121100 17 H 4.594710 5.220274 1.935149 2.553360 2.231625 18 O 3.925420 4.450431 1.383393 2.079172 2.088091 16 17 18 16 N 0.000000 17 H 3.152981 0.000000 18 O 2.340245 0.965836 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.431540 1.143976 0.984662 2 1 0 0.468189 1.743096 0.860316 3 1 0 -1.323729 1.737730 0.787769 4 1 0 -0.470903 0.729021 1.992114 5 6 0 -0.401152 0.550231 -1.411978 6 1 0 0.480447 1.172776 -1.545977 7 1 0 -0.386712 -0.284350 -2.113734 8 1 0 -1.310860 1.134626 -1.548118 9 6 0 -1.575686 -0.898890 0.203435 10 1 0 -1.549115 -1.705062 -0.530438 11 1 0 -1.541265 -1.307853 1.213651 12 1 0 -2.486033 -0.313302 0.075175 13 6 0 0.886708 -0.811519 0.223699 14 1 0 0.808708 -1.199021 1.247542 15 1 0 0.859170 -1.642269 -0.490529 16 7 0 -0.390151 0.002071 -0.006373 17 1 0 2.721988 -0.435071 -0.260896 18 8 0 1.948899 0.056548 0.044852 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5725178 2.7259209 2.7187313 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 285.8663093065 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 150 RedAO= T NBF= 150 NBsUse= 150 1.00D-06 NBFU= 150 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.393377262 A.U. after 10 cycles Convg = 0.8198D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000178831 -0.000089371 -0.000305420 2 1 -0.000117744 -0.000071664 0.000159643 3 1 0.000028364 0.000006405 0.000130023 4 1 0.000132806 0.000048054 0.000107952 5 6 -0.000088959 -0.000045864 0.000105897 6 1 -0.000157264 0.000106169 -0.000076803 7 1 -0.000109777 -0.000019069 -0.000093999 8 1 -0.000021577 0.000007922 0.000071544 9 6 0.000173539 -0.000696188 0.000158926 10 1 -0.000007442 0.000018403 -0.000099868 11 1 0.000097241 0.000020805 -0.000041135 12 1 -0.000057231 -0.000023360 -0.000015393 13 6 0.000112738 -0.003121932 0.003032501 14 1 -0.000058975 0.000472701 -0.000068305 15 1 -0.000264596 0.000403114 -0.000085571 16 7 0.000648141 0.001016897 -0.001059011 17 1 -0.001379349 0.002052604 -0.000290045 18 8 0.001248916 -0.000085627 -0.001630936 ------------------------------------------------------------------- Cartesian Forces: Max 0.003121932 RMS 0.000785429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003503398 RMS 0.000514341 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 4 8 9 10 11 12 13 14 15 DE= -2.59D-05 DEPred=-6.26D-05 R= 4.13D-01 Trust test= 4.13D-01 RLast= 3.02D-01 DXMaxT set to 2.98D-01 ITU= 0 1 -1 1 0 1 1 1 0 -1 -1 1 0 1 0 Eigenvalues --- 0.00023 0.00213 0.00231 0.00284 0.00486 Eigenvalues --- 0.03979 0.04705 0.04901 0.05392 0.05805 Eigenvalues --- 0.05844 0.05876 0.05893 0.05909 0.06094 Eigenvalues --- 0.06932 0.10276 0.13235 0.14654 0.15417 Eigenvalues --- 0.15985 0.15989 0.15998 0.16000 0.16002 Eigenvalues --- 0.16032 0.16035 0.16206 0.16444 0.17439 Eigenvalues --- 0.23038 0.28108 0.28589 0.29940 0.31170 Eigenvalues --- 0.35441 0.37063 0.37209 0.37225 0.37229 Eigenvalues --- 0.37230 0.37230 0.37231 0.37251 0.37410 Eigenvalues --- 0.37820 0.42851 0.59227 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-3.88467116D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.52280 1.28257 -0.22753 -0.67026 0.09242 Iteration 1 RMS(Cart)= 0.00398103 RMS(Int)= 0.00010074 Iteration 2 RMS(Cart)= 0.00004997 RMS(Int)= 0.00000075 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000075 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05617 -0.00006 0.00006 -0.00033 -0.00027 2.05591 R2 2.05912 0.00009 0.00014 -0.00037 -0.00023 2.05888 R3 2.06032 0.00013 0.00013 -0.00029 -0.00016 2.06016 R4 2.85831 0.00006 -0.00014 0.00105 0.00091 2.85921 R5 2.05515 0.00015 0.00007 -0.00021 -0.00014 2.05500 R6 2.06075 0.00013 0.00011 -0.00028 -0.00017 2.06058 R7 2.05939 0.00006 0.00011 -0.00041 -0.00030 2.05909 R8 2.85112 0.00038 0.00023 0.00123 0.00146 2.85259 R9 2.06075 0.00008 0.00007 -0.00038 -0.00030 2.06044 R10 2.06056 0.00010 0.00009 -0.00034 -0.00025 2.06031 R11 2.05980 0.00002 0.00003 -0.00033 -0.00030 2.05949 R12 2.84166 0.00071 0.00007 0.00170 0.00177 2.84343 R13 2.07397 -0.00008 0.00018 -0.00072 -0.00054 2.07342 R14 2.07098 -0.00004 0.00033 -0.00084 -0.00051 2.07047 R15 2.89395 -0.00110 -0.00206 0.00001 -0.00205 2.89191 R16 2.61423 0.00168 0.00127 -0.00024 0.00102 2.61526 R17 1.82516 0.00132 -0.00011 0.00161 0.00150 1.82666 A1 1.93517 -0.00014 0.00008 -0.00081 -0.00073 1.93445 A2 1.92305 -0.00015 0.00010 -0.00086 -0.00076 1.92229 A3 1.89462 0.00022 0.00001 0.00145 0.00147 1.89608 A4 1.92282 -0.00012 -0.00004 -0.00074 -0.00078 1.92204 A5 1.89167 0.00007 -0.00003 0.00036 0.00033 1.89200 A6 1.89557 0.00013 -0.00013 0.00068 0.00055 1.89612 A7 1.92631 -0.00013 -0.00005 -0.00078 -0.00083 1.92548 A8 1.93299 -0.00005 0.00035 -0.00066 -0.00031 1.93269 A9 1.89321 0.00015 -0.00015 0.00123 0.00108 1.89429 A10 1.91885 -0.00002 0.00036 -0.00070 -0.00034 1.91851 A11 1.89797 0.00007 -0.00028 0.00052 0.00024 1.89821 A12 1.89368 -0.00002 -0.00026 0.00045 0.00020 1.89388 A13 1.92351 0.00000 0.00025 -0.00043 -0.00018 1.92332 A14 1.91593 0.00002 0.00034 -0.00063 -0.00029 1.91564 A15 1.90691 -0.00007 -0.00044 0.00026 -0.00018 1.90673 A16 1.91439 0.00004 0.00056 -0.00060 -0.00004 1.91435 A17 1.90614 -0.00001 -0.00032 0.00061 0.00029 1.90643 A18 1.89668 0.00002 -0.00040 0.00082 0.00041 1.89710 A19 1.91617 -0.00005 0.00009 0.00057 0.00065 1.91682 A20 1.84261 0.00033 0.00123 0.00065 0.00188 1.84449 A21 1.97875 -0.00069 0.00072 -0.00233 -0.00161 1.97713 A22 1.85862 0.00006 0.00002 0.00105 0.00107 1.85969 A23 1.99402 -0.00083 -0.00060 -0.00152 -0.00212 1.99190 A24 1.86231 0.00139 -0.00140 0.00204 0.00065 1.86295 A25 1.91338 0.00002 -0.00016 0.00033 0.00017 1.91355 A26 1.91701 -0.00007 -0.00037 0.00039 0.00002 1.91703 A27 1.90230 0.00010 0.00129 -0.00117 0.00013 1.90242 A28 1.91975 0.00002 -0.00067 0.00067 -0.00001 1.91975 A29 1.91672 -0.00007 0.00021 -0.00070 -0.00049 1.91623 A30 1.89449 0.00002 -0.00028 0.00046 0.00018 1.89467 A31 4.36597 -0.00350 -0.02031 0.00545 -0.01486 4.35112 A32 2.98095 0.00043 -0.08080 0.06548 -0.01532 2.96563 D1 -1.09705 0.00001 -0.00070 0.00418 0.00348 -1.09357 D2 3.07483 0.00003 0.00047 0.00289 0.00337 3.07820 D3 1.00136 -0.00001 0.00026 0.00280 0.00306 1.00442 D4 1.00623 0.00001 -0.00061 0.00426 0.00365 1.00988 D5 -1.10508 0.00003 0.00056 0.00298 0.00354 -1.10153 D6 3.10463 0.00000 0.00035 0.00289 0.00324 3.10787 D7 3.09519 -0.00001 -0.00075 0.00398 0.00323 3.09841 D8 0.98388 0.00000 0.00042 0.00269 0.00312 0.98700 D9 -1.08959 -0.00003 0.00021 0.00260 0.00281 -1.08678 D10 1.06134 0.00009 0.00524 -0.00308 0.00216 1.06350 D11 -3.11220 0.00002 0.00425 -0.00196 0.00229 -3.10991 D12 -1.02826 0.00000 0.00362 -0.00142 0.00220 -1.02606 D13 -3.12639 0.00006 0.00493 -0.00299 0.00193 -3.12446 D14 -1.01675 -0.00001 0.00394 -0.00187 0.00206 -1.01469 D15 1.06719 -0.00002 0.00331 -0.00133 0.00198 1.06917 D16 -1.03966 0.00007 0.00505 -0.00327 0.00178 -1.03788 D17 1.06998 0.00000 0.00406 -0.00215 0.00191 1.07189 D18 -3.12926 -0.00001 0.00342 -0.00160 0.00182 -3.12744 D19 3.11862 0.00000 0.00275 0.00080 0.00355 3.12217 D20 1.01116 0.00002 0.00362 -0.00028 0.00333 1.01449 D21 -1.08629 0.00008 0.00393 -0.00011 0.00382 -1.08247 D22 -1.05944 -0.00005 0.00259 0.00081 0.00340 -1.05604 D23 3.11628 -0.00003 0.00345 -0.00027 0.00318 3.11946 D24 1.01883 0.00003 0.00377 -0.00010 0.00367 1.02250 D25 1.02843 0.00000 0.00284 0.00093 0.00376 1.03219 D26 -1.07903 0.00002 0.00370 -0.00016 0.00355 -1.07548 D27 3.10670 0.00009 0.00402 0.00002 0.00404 3.11074 D28 1.07414 -0.00007 -0.00119 0.00276 0.00158 1.07572 D29 -3.11269 -0.00004 -0.00046 0.00202 0.00157 -3.11113 D30 -1.01335 -0.00005 -0.00132 0.00270 0.00137 -1.01198 D31 3.11063 0.00005 -0.00050 0.00420 0.00371 3.11433 D32 -1.07621 0.00008 0.00023 0.00346 0.00369 -1.07251 D33 1.02313 0.00007 -0.00064 0.00414 0.00350 1.02663 D34 -1.03605 -0.00015 -0.00195 0.00410 0.00215 -1.03390 D35 1.06030 -0.00011 -0.00122 0.00336 0.00214 1.06244 D36 -3.12354 -0.00013 -0.00209 0.00403 0.00194 -3.12160 Item Value Threshold Converged? Maximum Force 0.003503 0.000450 NO RMS Force 0.000514 0.000300 NO Maximum Displacement 0.024318 0.001800 NO RMS Displacement 0.003992 0.001200 NO Predicted change in Energy=-3.320739D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.342310 0.377016 1.312586 2 1 0 -2.698253 1.404241 1.354107 3 1 0 -2.721736 -0.198983 2.155974 4 1 0 -1.252321 0.357473 1.305043 5 6 0 -4.355146 -0.297862 0.049194 6 1 0 -4.727299 0.722121 0.110071 7 1 0 -4.701998 -0.773381 -0.868725 8 1 0 -4.677833 -0.878443 0.912950 9 6 0 -2.295967 -1.652612 -0.093457 10 1 0 -2.680563 -2.108031 -1.006431 11 1 0 -1.207092 -1.607520 -0.125077 12 1 0 -2.614319 -2.234834 0.771075 13 6 0 -2.360797 0.568876 -1.157585 14 1 0 -1.264995 0.526846 -1.121257 15 1 0 -2.722533 0.060174 -2.058033 16 7 0 -2.846213 -0.258064 0.035081 17 1 0 -2.981917 2.279345 -1.844807 18 8 0 -2.865100 1.846508 -0.988434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087938 0.000000 3 H 1.089514 1.792726 0.000000 4 H 1.090191 1.785735 1.786871 0.000000 5 C 2.470450 2.710211 2.667644 3.410886 0.000000 6 H 2.693197 2.475872 3.009391 3.692750 1.087460 7 H 3.413160 3.701083 3.660625 4.231356 1.090413 8 H 2.681520 3.053522 2.415179 3.662698 1.089622 9 C 2.469514 3.406116 2.711873 2.661850 2.468991 10 H 3.415804 4.231845 3.694180 3.668992 2.682403 11 H 2.700737 3.671819 3.079174 2.430738 3.414062 12 H 2.681228 3.686439 2.464584 2.976612 2.702490 13 C 2.477680 2.668391 3.420461 2.708865 2.486962 14 H 2.665830 2.991902 3.659120 2.432238 3.405749 15 H 3.406763 3.667398 4.221968 3.682417 2.689613 16 N 1.513031 2.127200 2.125363 2.128892 1.509523 17 H 3.741268 3.328562 4.713391 4.075126 3.480660 18 O 2.779822 2.389756 3.753916 3.174637 2.809845 6 7 8 9 10 6 H 0.000000 7 H 1.787514 0.000000 8 H 1.791332 1.784934 0.000000 9 C 3.404726 2.676392 2.699163 0.000000 10 H 3.666807 2.426202 3.030676 1.090340 0.000000 11 H 4.227811 3.669219 3.695280 1.090267 1.788411 12 H 3.693940 3.030379 2.473462 1.089838 1.783254 13 C 2.689009 2.714096 3.427901 2.464058 2.700172 14 H 3.679925 3.683389 4.214296 2.620937 2.993258 15 H 3.026208 2.455107 3.678442 2.641052 2.410133 16 N 2.122469 2.127524 2.123760 1.504678 2.129452 17 H 3.048418 3.637383 4.522497 4.358675 4.476915 18 O 2.436954 3.201928 3.785052 3.656329 3.958884 11 12 13 14 15 11 H 0.000000 12 H 1.782385 0.000000 13 C 2.670919 3.412447 0.000000 14 H 2.356108 3.609497 1.097209 0.000000 15 H 2.968853 3.644533 1.095645 1.794366 0.000000 16 N 2.129178 2.122046 1.530331 2.110320 2.120778 17 H 4.605996 5.230275 1.945192 2.557851 2.244430 18 O 3.927428 4.451529 1.383936 2.078337 2.086950 16 17 18 16 N 0.000000 17 H 3.160830 0.000000 18 O 2.340335 0.966628 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.428765 1.158309 0.968896 2 1 0 0.469534 1.757030 0.833987 3 1 0 -1.321929 1.748750 0.767203 4 1 0 -0.464525 0.758277 1.982411 5 6 0 -0.401646 0.530413 -1.420274 6 1 0 0.481604 1.147888 -1.565750 7 1 0 -0.391259 -0.313926 -2.110191 8 1 0 -1.309438 1.115791 -1.563526 9 6 0 -1.577673 -0.894496 0.217562 10 1 0 -1.551003 -1.712796 -0.502517 11 1 0 -1.544987 -1.286596 1.234356 12 1 0 -2.487366 -0.310704 0.078306 13 6 0 0.884867 -0.809496 0.233360 14 1 0 0.808757 -1.184658 1.261624 15 1 0 0.858060 -1.648187 -0.471136 16 7 0 -0.390205 0.002096 -0.006269 17 1 0 2.731285 -0.432095 -0.248388 18 8 0 1.949001 0.054771 0.043780 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5704253 2.7239968 2.7174508 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 285.7944466927 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 150 RedAO= T NBF= 150 NBsUse= 150 1.00D-06 NBFU= 150 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.393410153 A.U. after 9 cycles Convg = 0.9910D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000167037 -0.000229340 -0.000221049 2 1 -0.000234891 -0.000035475 -0.000057690 3 1 -0.000059994 -0.000109331 0.000135164 4 1 0.000188975 -0.000018322 -0.000010772 5 6 0.000073974 -0.000144258 0.000108483 6 1 0.000021675 0.000222441 -0.000030975 7 1 -0.000038637 -0.000073589 -0.000168865 8 1 0.000016878 -0.000055081 0.000179462 9 6 0.000020775 -0.000308484 0.000115768 10 1 -0.000063738 -0.000000944 -0.000206249 11 1 0.000176872 0.000107243 -0.000047117 12 1 -0.000121267 0.000023457 0.000112156 13 6 -0.000155908 -0.001708929 0.001667176 14 1 0.000097574 0.000263079 0.000013256 15 1 -0.000204507 0.000089917 -0.000177937 16 7 0.000379646 0.001114340 -0.000725817 17 1 -0.000794186 0.000443999 0.000004088 18 8 0.000863795 0.000419279 -0.000689082 ------------------------------------------------------------------- Cartesian Forces: Max 0.001708929 RMS 0.000444503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001062173 RMS 0.000220246 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 4 8 9 10 11 12 13 14 15 16 DE= -3.29D-05 DEPred=-3.32D-05 R= 9.90D-01 SS= 1.41D+00 RLast= 2.83D-02 DXNew= 5.0170D-01 8.4843D-02 Trust test= 9.90D-01 RLast= 2.83D-02 DXMaxT set to 2.98D-01 ITU= 1 0 1 -1 1 0 1 1 1 0 -1 -1 1 0 1 0 Eigenvalues --- 0.00004 0.00190 0.00222 0.00233 0.00367 Eigenvalues --- 0.02612 0.04568 0.04891 0.05057 0.05818 Eigenvalues --- 0.05839 0.05846 0.05868 0.05899 0.06049 Eigenvalues --- 0.06800 0.08288 0.13789 0.14098 0.14709 Eigenvalues --- 0.15524 0.15965 0.15987 0.15998 0.16001 Eigenvalues --- 0.16012 0.16031 0.16038 0.16389 0.16971 Eigenvalues --- 0.18867 0.24218 0.28334 0.28573 0.28725 Eigenvalues --- 0.31873 0.33495 0.37163 0.37224 0.37230 Eigenvalues --- 0.37230 0.37231 0.37236 0.37242 0.37272 Eigenvalues --- 0.37378 0.37491 0.48166 Eigenvalue 1 is 3.56D-05 Eigenvector: A32 A31 D36 D35 D34 1 0.99031 0.04978 0.03929 0.03814 0.03776 D33 D32 D31 A24 A21 1 0.03486 0.03371 0.03333 0.03097 -0.02909 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.94841373D-05. Matrix for removal 2 Erem= -289.393323810136 Crem= 0.000D+00 DidBck=F Rises=F En-DIIS coefs: 0.85262 0.14738 0.00000 0.00000 0.00000 Point # 5 is marked for removal RFO step: Lambda=-2.74583871D-04 EMin= 1.00000000D-04 Maximum step size ( 0.298) exceeded in Quadratic search. -- Step size scaled by 0.374 Iteration 1 RMS(Cart)= 0.00782466 RMS(Int)= 0.01053694 Iteration 2 RMS(Cart)= 0.00428214 RMS(Int)= 0.00014960 Iteration 3 RMS(Cart)= 0.00023623 RMS(Int)= 0.00000639 Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000639 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05591 0.00001 0.00001 0.00114 0.00116 2.05706 R2 2.05888 0.00019 0.00001 0.00100 0.00101 2.05990 R3 2.06016 0.00018 0.00001 0.00105 0.00106 2.06122 R4 2.85921 -0.00030 -0.00005 -0.00111 -0.00116 2.85805 R5 2.05500 0.00020 0.00001 0.00086 0.00087 2.05587 R6 2.06058 0.00019 0.00001 0.00117 0.00118 2.06176 R7 2.05909 0.00016 0.00002 0.00102 0.00104 2.06012 R8 2.85259 -0.00007 -0.00008 -0.00195 -0.00203 2.85055 R9 2.06044 0.00020 0.00002 0.00115 0.00117 2.06162 R10 2.06031 0.00018 0.00001 0.00121 0.00123 2.06153 R11 2.05949 0.00011 0.00002 0.00088 0.00090 2.06040 R12 2.84343 0.00017 -0.00010 0.00019 0.00009 2.84352 R13 2.07342 0.00009 0.00003 0.00002 0.00005 2.07348 R14 2.07047 0.00017 0.00003 -0.00011 -0.00009 2.07038 R15 2.89191 -0.00106 0.00011 0.00431 0.00442 2.89633 R16 2.61526 0.00073 -0.00006 0.00537 0.00531 2.62057 R17 1.82666 0.00029 -0.00008 -0.00259 -0.00267 1.82399 A1 1.93445 0.00005 0.00004 0.00000 0.00004 1.93449 A2 1.92229 0.00004 0.00004 0.00087 0.00092 1.92321 A3 1.89608 -0.00009 -0.00008 -0.00111 -0.00119 1.89489 A4 1.92204 0.00001 0.00004 -0.00012 -0.00008 1.92196 A5 1.89200 -0.00001 -0.00002 -0.00001 -0.00003 1.89197 A6 1.89612 0.00000 -0.00003 0.00035 0.00032 1.89644 A7 1.92548 0.00005 0.00005 0.00058 0.00063 1.92611 A8 1.93269 0.00008 0.00002 -0.00008 -0.00006 1.93262 A9 1.89429 -0.00013 -0.00006 -0.00141 -0.00147 1.89283 A10 1.91851 0.00007 0.00002 0.00025 0.00027 1.91878 A11 1.89821 0.00000 -0.00001 0.00071 0.00070 1.89891 A12 1.89388 -0.00006 -0.00001 -0.00008 -0.00009 1.89379 A13 1.92332 0.00006 0.00001 -0.00056 -0.00055 1.92278 A14 1.91564 0.00010 0.00002 0.00082 0.00084 1.91648 A15 1.90673 -0.00007 0.00001 -0.00087 -0.00086 1.90587 A16 1.91435 0.00013 0.00000 0.00090 0.00090 1.91525 A17 1.90643 -0.00011 -0.00002 -0.00071 -0.00073 1.90570 A18 1.89710 -0.00012 -0.00002 0.00042 0.00040 1.89749 A19 1.91682 0.00001 -0.00004 0.00190 0.00184 1.91866 A20 1.84449 0.00016 -0.00010 0.00320 0.00309 1.84757 A21 1.97713 -0.00030 0.00009 -0.01162 -0.01155 1.96558 A22 1.85969 -0.00001 -0.00006 0.00370 0.00361 1.86330 A23 1.99190 -0.00040 0.00012 -0.00717 -0.00709 1.98481 A24 1.86295 0.00063 -0.00004 0.01226 0.01220 1.87515 A25 1.91355 -0.00004 -0.00001 -0.00063 -0.00064 1.91291 A26 1.91703 -0.00006 0.00000 -0.00093 -0.00093 1.91610 A27 1.90242 0.00013 -0.00001 0.00106 0.00105 1.90347 A28 1.91975 0.00003 0.00000 -0.00157 -0.00158 1.91817 A29 1.91623 -0.00001 0.00003 0.00253 0.00256 1.91879 A30 1.89467 -0.00004 -0.00001 -0.00042 -0.00043 1.89424 A31 4.35112 -0.00096 0.00082 0.01363 0.01445 4.36557 A32 2.96563 0.00035 0.00084 0.29634 0.29718 3.26281 D1 -1.09357 -0.00003 -0.00019 0.00490 0.00471 -1.08886 D2 3.07820 0.00000 -0.00019 0.00784 0.00765 3.08585 D3 1.00442 0.00001 -0.00017 0.00826 0.00809 1.01251 D4 1.00988 -0.00003 -0.00020 0.00424 0.00404 1.01392 D5 -1.10153 0.00000 -0.00020 0.00718 0.00698 -1.09455 D6 3.10787 0.00001 -0.00018 0.00760 0.00742 3.11530 D7 3.09841 -0.00002 -0.00018 0.00429 0.00412 3.10253 D8 0.98700 0.00001 -0.00017 0.00723 0.00706 0.99406 D9 -1.08678 0.00002 -0.00015 0.00765 0.00750 -1.07929 D10 1.06350 0.00009 -0.00012 -0.00378 -0.00390 1.05961 D11 -3.10991 0.00001 -0.00013 -0.00632 -0.00645 -3.11636 D12 -1.02606 -0.00004 -0.00012 -0.00624 -0.00637 -1.03242 D13 -3.12446 0.00007 -0.00011 -0.00348 -0.00359 -3.12805 D14 -1.01469 -0.00002 -0.00011 -0.00603 -0.00614 -1.02083 D15 1.06917 -0.00006 -0.00011 -0.00595 -0.00606 1.06311 D16 -1.03788 0.00011 -0.00010 -0.00281 -0.00291 -1.04079 D17 1.07189 0.00002 -0.00011 -0.00536 -0.00547 1.06642 D18 -3.12744 -0.00002 -0.00010 -0.00528 -0.00538 -3.13282 D19 3.12217 -0.00003 -0.00020 0.00125 0.00105 3.12322 D20 1.01449 0.00004 -0.00018 0.00362 0.00344 1.01793 D21 -1.08247 0.00007 -0.00021 0.00173 0.00152 -1.08095 D22 -1.05604 -0.00006 -0.00019 -0.00041 -0.00059 -1.05664 D23 3.11946 0.00000 -0.00018 0.00197 0.00179 3.12126 D24 1.02250 0.00003 -0.00020 0.00008 -0.00012 1.02238 D25 1.03219 -0.00004 -0.00021 0.00051 0.00031 1.03250 D26 -1.07548 0.00003 -0.00020 0.00289 0.00269 -1.07279 D27 3.11074 0.00006 -0.00022 0.00100 0.00078 3.11152 D28 1.07572 -0.00008 -0.00009 0.00484 0.00475 1.08047 D29 -3.11113 -0.00006 -0.00009 0.00625 0.00616 -3.10496 D30 -1.01198 -0.00005 -0.00008 0.00559 0.00551 -1.00647 D31 3.11433 0.00001 -0.00020 0.01024 0.01003 3.12437 D32 -1.07251 0.00003 -0.00020 0.01166 0.01145 -1.06107 D33 1.02663 0.00003 -0.00019 0.01099 0.01079 1.03743 D34 -1.03390 -0.00013 -0.00012 0.01046 0.01034 -1.02356 D35 1.06244 -0.00011 -0.00012 0.01187 0.01176 1.07420 D36 -3.12160 -0.00011 -0.00011 0.01121 0.01110 -3.11050 Item Value Threshold Converged? Maximum Force 0.001062 0.000450 NO RMS Force 0.000220 0.000300 YES Maximum Displacement 0.047574 0.001800 NO RMS Displacement 0.010786 0.001200 NO Predicted change in Energy=-9.831618D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.343694 0.374843 1.315622 2 1 0 -2.705073 1.400664 1.360761 3 1 0 -2.720293 -0.206338 2.157413 4 1 0 -1.253076 0.359904 1.307357 5 6 0 -4.353792 -0.297145 0.050131 6 1 0 -4.724885 0.723295 0.117648 7 1 0 -4.701281 -0.767217 -0.871088 8 1 0 -4.676551 -0.882904 0.911052 9 6 0 -2.297390 -1.652153 -0.091987 10 1 0 -2.680289 -2.105249 -1.007567 11 1 0 -1.207778 -1.607742 -0.121503 12 1 0 -2.618858 -2.235405 0.771298 13 6 0 -2.355943 0.571016 -1.156595 14 1 0 -1.260181 0.524360 -1.124108 15 1 0 -2.724389 0.072248 -2.059820 16 7 0 -2.845942 -0.256886 0.036534 17 1 0 -3.007056 2.257164 -1.858378 18 8 0 -2.839925 1.860417 -0.994494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088550 0.000000 3 H 1.090051 1.793695 0.000000 4 H 1.090752 1.787269 1.787722 0.000000 5 C 2.468507 2.705287 2.667808 3.409805 0.000000 6 H 2.688239 2.466536 3.007199 3.687943 1.087918 7 H 3.412362 3.696714 3.662064 4.231565 1.091036 8 H 2.681011 3.050187 2.416216 3.663579 1.090170 9 C 2.468242 3.405345 2.707218 2.664044 2.466786 10 H 3.414873 4.230959 3.691147 3.670530 2.681152 11 H 2.699310 3.672806 3.073287 2.432144 3.412408 12 H 2.680559 3.684548 2.459414 2.981333 2.699431 13 C 2.480018 2.673440 3.423401 2.707756 2.490239 14 H 2.673694 3.005028 3.665274 2.437031 3.409419 15 H 3.410293 3.669528 4.226427 3.685837 2.691338 16 N 1.512415 2.126238 2.125199 2.129001 1.508448 17 H 3.749328 3.344793 4.719921 4.086309 3.461301 18 O 2.791024 2.403494 3.770982 3.173035 2.835156 6 7 8 9 10 6 H 0.000000 7 H 1.788793 0.000000 8 H 1.792122 1.786061 0.000000 9 C 3.402856 2.677462 2.694112 0.000000 10 H 3.667034 2.427625 3.026596 1.090960 0.000000 11 H 4.226224 3.670548 3.691063 1.090916 1.789109 12 H 3.690056 3.031418 2.466352 1.090314 1.784678 13 C 2.694210 2.715325 3.431365 2.465624 2.699964 14 H 3.685880 3.684204 4.218276 2.622649 2.990842 15 H 3.027741 2.454769 3.680942 2.651085 2.418817 16 N 2.120792 2.127556 2.123159 1.504726 2.129328 17 H 3.034530 3.604444 4.507436 4.348163 4.456603 18 O 2.466370 3.222473 3.811838 3.667017 3.968900 11 12 13 14 15 11 H 0.000000 12 H 1.783872 0.000000 13 C 2.671458 3.414951 0.000000 14 H 2.356655 3.613152 1.097237 0.000000 15 H 2.979857 3.653988 1.095599 1.795513 0.000000 16 N 2.129172 2.122730 1.532670 2.114728 2.125513 17 H 4.603437 5.220064 1.938954 2.567749 2.212315 18 O 3.931176 4.465720 1.386748 2.073027 2.084662 16 17 18 16 N 0.000000 17 H 3.152316 0.000000 18 O 2.355000 0.965213 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.433995 1.183921 0.935676 2 1 0 0.456728 1.788308 0.773604 3 1 0 -1.336096 1.758833 0.726154 4 1 0 -0.455485 0.812461 1.961004 5 6 0 -0.416968 0.490367 -1.433336 6 1 0 0.458681 1.114337 -1.599065 7 1 0 -0.400065 -0.372435 -2.100903 8 1 0 -1.332626 1.061629 -1.587284 9 6 0 -1.572655 -0.895417 0.248634 10 1 0 -1.542964 -1.734460 -0.448016 11 1 0 -1.531719 -1.258429 1.276566 12 1 0 -2.487211 -0.321504 0.096987 13 6 0 0.891007 -0.797095 0.249796 14 1 0 0.822418 -1.149961 1.286478 15 1 0 0.874371 -1.650478 -0.437080 16 7 0 -0.391766 0.001582 -0.006497 17 1 0 2.717092 -0.434863 -0.292187 18 8 0 1.961863 0.060604 0.048075 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5700481 2.7107059 2.7032581 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 285.4740260600 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 150 RedAO= T NBF= 150 NBsUse= 150 1.00D-06 NBFU= 150 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.393430693 A.U. after 10 cycles Convg = 0.6612D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000032352 0.000234946 -0.000153932 2 1 0.000020308 -0.000293253 0.000003464 3 1 0.000030451 0.000142799 -0.000108180 4 1 -0.000210270 0.000059598 0.000015961 5 6 -0.000240788 0.000229184 -0.000199349 6 1 -0.000086573 0.000054546 -0.000096110 7 1 0.000024327 0.000086838 0.000200312 8 1 0.000004999 0.000238211 -0.000107546 9 6 0.000461272 -0.000411616 -0.000428229 10 1 0.000096916 0.000020389 0.000170091 11 1 -0.000247924 -0.000029409 0.000018364 12 1 -0.000015579 0.000201075 -0.000179332 13 6 0.000084827 0.000583992 0.001162587 14 1 -0.000217516 -0.000685629 0.000459177 15 1 0.000036111 -0.000603734 0.000432239 16 7 0.000657191 0.001288054 -0.001173592 17 1 -0.001582150 0.001763511 -0.000753900 18 8 0.001152047 -0.002879504 0.000737977 ------------------------------------------------------------------- Cartesian Forces: Max 0.002879504 RMS 0.000667606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003156559 RMS 0.000682298 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 13 14 15 16 17 DE= -2.05D-05 DEPred=-9.83D-05 R= 2.09D-01 Trust test= 2.09D-01 RLast= 3.01D-01 DXMaxT set to 2.98D-01 ITU= 0 1 0 1 -1 1 0 1 1 1 0 -1 -1 1 0 1 0 Eigenvalues --- 0.00009 0.00214 0.00230 0.00236 0.00499 Eigenvalues --- 0.03163 0.04364 0.04892 0.04975 0.05821 Eigenvalues --- 0.05842 0.05872 0.05887 0.05897 0.06004 Eigenvalues --- 0.06718 0.09829 0.11048 0.14474 0.14753 Eigenvalues --- 0.15289 0.15949 0.15989 0.15995 0.16001 Eigenvalues --- 0.16003 0.16025 0.16044 0.16121 0.16456 Eigenvalues --- 0.20881 0.22874 0.27850 0.28116 0.28641 Eigenvalues --- 0.30212 0.34534 0.37161 0.37224 0.37229 Eigenvalues --- 0.37230 0.37231 0.37231 0.37243 0.37311 Eigenvalues --- 0.37363 0.37679 0.45550 Eigenvalue 1 is 8.72D-05 Eigenvector: A32 A31 D2 D5 D8 1 0.98873 0.04514 -0.04381 -0.04351 -0.04213 D3 D6 D9 D1 D4 1 -0.04032 -0.04002 -0.03864 -0.02961 -0.02931 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-8.24201110D-05. Matrix for removal 1 Erem= -289.393323810136 Crem= 0.000D+00 DidBck=T Rises=F En-DIIS coefs: 0.55813 0.44187 0.00000 0.00000 0.00000 Point # 5 is marked for removal RFO step: Lambda=-3.17394601D-04 EMin= 1.00000000D-04 Iteration 1 RMS(Cart)= 0.03319125 RMS(Int)= 0.02910316 Iteration 2 RMS(Cart)= 0.00987645 RMS(Int)= 0.00741254 Iteration 3 RMS(Cart)= 0.00345340 RMS(Int)= 0.00008976 Iteration 4 RMS(Cart)= 0.00012642 RMS(Int)= 0.00003433 Iteration 5 RMS(Cart)= 0.00000005 RMS(Int)= 0.00003433 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05706 -0.00024 -0.00051 0.00212 0.00161 2.05867 R2 2.05990 -0.00017 -0.00045 0.00124 0.00080 2.06069 R3 2.06122 -0.00021 -0.00047 0.00059 0.00013 2.06135 R4 2.85805 -0.00002 0.00051 -0.00277 -0.00226 2.85579 R5 2.05587 0.00007 -0.00038 0.00175 0.00136 2.05723 R6 2.06176 -0.00021 -0.00052 0.00085 0.00033 2.06209 R7 2.06012 -0.00022 -0.00046 0.00136 0.00090 2.06102 R8 2.85055 0.00028 0.00090 -0.00344 -0.00254 2.84801 R9 2.06162 -0.00018 -0.00052 0.00200 0.00148 2.06310 R10 2.06153 -0.00025 -0.00054 0.00191 0.00137 2.06290 R11 2.06040 -0.00025 -0.00040 0.00059 0.00019 2.06059 R12 2.84352 0.00035 -0.00004 0.00216 0.00212 2.84564 R13 2.07348 -0.00017 -0.00002 -0.00040 -0.00042 2.07306 R14 2.07038 -0.00010 0.00004 0.00016 0.00020 2.07058 R15 2.89633 -0.00290 -0.00195 -0.01048 -0.01243 2.88389 R16 2.62057 -0.00092 -0.00235 -0.01710 -0.01945 2.60113 R17 1.82399 0.00167 0.00118 0.00428 0.00547 1.82945 A1 1.93449 -0.00005 -0.00002 -0.00045 -0.00046 1.93402 A2 1.92321 -0.00016 -0.00041 -0.00269 -0.00309 1.92011 A3 1.89489 0.00018 0.00053 -0.00069 -0.00017 1.89472 A4 1.92196 -0.00001 0.00003 -0.00006 -0.00003 1.92193 A5 1.89197 0.00003 0.00001 0.00234 0.00235 1.89432 A6 1.89644 0.00000 -0.00014 0.00167 0.00153 1.89797 A7 1.92611 -0.00008 -0.00028 -0.00195 -0.00223 1.92389 A8 1.93262 -0.00007 0.00003 -0.00152 -0.00149 1.93113 A9 1.89283 0.00006 0.00065 -0.00016 0.00048 1.89331 A10 1.91878 -0.00002 -0.00012 -0.00053 -0.00065 1.91813 A11 1.89891 0.00004 -0.00031 0.00367 0.00336 1.90227 A12 1.89379 0.00008 0.00004 0.00064 0.00067 1.89446 A13 1.92278 -0.00004 0.00024 -0.00401 -0.00376 1.91901 A14 1.91648 0.00001 -0.00037 0.00173 0.00136 1.91784 A15 1.90587 0.00012 0.00038 0.00265 0.00303 1.90890 A16 1.91525 0.00005 -0.00040 0.00096 0.00056 1.91581 A17 1.90570 0.00004 0.00032 -0.00011 0.00021 1.90591 A18 1.89749 -0.00018 -0.00017 -0.00119 -0.00136 1.89613 A19 1.91866 0.00056 -0.00081 0.00983 0.00902 1.92768 A20 1.84757 -0.00059 -0.00136 -0.00730 -0.00876 1.83881 A21 1.96558 0.00174 0.00510 -0.00190 0.00298 1.96857 A22 1.86330 -0.00043 -0.00160 0.00229 0.00070 1.86400 A23 1.98481 0.00144 0.00313 0.01148 0.01461 1.99942 A24 1.87515 -0.00312 -0.00539 -0.01646 -0.02195 1.85320 A25 1.91291 0.00009 0.00028 -0.00129 -0.00107 1.91183 A26 1.91610 0.00000 0.00041 0.00617 0.00656 1.92266 A27 1.90347 -0.00011 -0.00046 -0.00761 -0.00808 1.89539 A28 1.91817 0.00023 0.00070 0.00708 0.00776 1.92593 A29 1.91879 -0.00031 -0.00113 -0.00190 -0.00305 1.91574 A30 1.89424 0.00009 0.00019 -0.00253 -0.00232 1.89192 A31 4.36557 -0.00316 -0.00639 0.01402 0.00763 4.37320 A32 3.26281 0.00030 -0.13132 0.58690 0.45558 3.71839 D1 -1.08886 0.00015 -0.00208 -0.03000 -0.03209 -1.12095 D2 3.08585 -0.00019 -0.00338 -0.04180 -0.04519 3.04066 D3 1.01251 -0.00024 -0.00358 -0.03781 -0.04137 0.97114 D4 1.01392 0.00022 -0.00179 -0.02957 -0.03137 0.98256 D5 -1.09455 -0.00012 -0.00309 -0.04138 -0.04447 -1.13902 D6 3.11530 -0.00017 -0.00328 -0.03738 -0.04065 3.07465 D7 3.10253 0.00023 -0.00182 -0.02733 -0.02916 3.07337 D8 0.99406 -0.00011 -0.00312 -0.03914 -0.04226 0.95180 D9 -1.07929 -0.00016 -0.00331 -0.03514 -0.03844 -1.11772 D10 1.05961 -0.00009 0.00172 0.00466 0.00638 1.06599 D11 -3.11636 0.00011 0.00285 0.01592 0.01876 -3.09760 D12 -1.03242 0.00017 0.00281 0.01601 0.01882 -1.01360 D13 -3.12805 -0.00013 0.00159 0.00436 0.00594 -3.12210 D14 -1.02083 0.00007 0.00271 0.01561 0.01832 -1.00251 D15 1.06311 0.00013 0.00268 0.01571 0.01838 1.08149 D16 -1.04079 -0.00009 0.00129 0.00621 0.00750 -1.03329 D17 1.06642 0.00012 0.00242 0.01747 0.01989 1.08631 D18 -3.13282 0.00018 0.00238 0.01756 0.01994 -3.11288 D19 3.12322 0.00010 -0.00046 -0.00517 -0.00562 3.11760 D20 1.01793 -0.00016 -0.00152 -0.01195 -0.01349 1.00444 D21 -1.08095 0.00002 -0.00067 -0.01232 -0.01299 -1.09394 D22 -1.05664 0.00015 0.00026 -0.00852 -0.00824 -1.06488 D23 3.12126 -0.00011 -0.00079 -0.01530 -0.01611 3.10514 D24 1.02238 0.00007 0.00005 -0.01566 -0.01561 1.00677 D25 1.03250 0.00013 -0.00013 -0.00813 -0.00825 1.02425 D26 -1.07279 -0.00013 -0.00119 -0.01491 -0.01612 -1.08891 D27 3.11152 0.00006 -0.00034 -0.01527 -0.01562 3.09590 D28 1.08047 -0.00009 -0.00210 -0.02771 -0.02974 1.05073 D29 -3.10496 -0.00023 -0.00272 -0.03519 -0.03784 3.14038 D30 -1.00647 -0.00009 -0.00244 -0.02924 -0.03162 -1.03809 D31 3.12437 0.00006 -0.00443 -0.01889 -0.02332 3.10105 D32 -1.06107 -0.00008 -0.00506 -0.02636 -0.03142 -1.09248 D33 1.03743 0.00006 -0.00477 -0.02042 -0.02520 1.01223 D34 -1.02356 -0.00020 -0.00457 -0.01312 -0.01775 -1.04131 D35 1.07420 -0.00034 -0.00520 -0.02060 -0.02585 1.04834 D36 -3.11050 -0.00020 -0.00491 -0.01465 -0.01963 -3.13013 Item Value Threshold Converged? Maximum Force 0.003157 0.000450 NO RMS Force 0.000682 0.000300 NO Maximum Displacement 0.236011 0.001800 NO RMS Displacement 0.042940 0.001200 NO Predicted change in Energy=-1.770792D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.337665 0.373855 1.313387 2 1 0 -2.659399 1.414377 1.337763 3 1 0 -2.751441 -0.179485 2.157029 4 1 0 -1.248287 0.319497 1.327056 5 6 0 -4.346224 -0.275976 0.039777 6 1 0 -4.705458 0.750151 0.095913 7 1 0 -4.698282 -0.749334 -0.878223 8 1 0 -4.681790 -0.848771 0.905115 9 6 0 -2.296576 -1.652648 -0.104907 10 1 0 -2.686042 -2.103070 -1.019970 11 1 0 -1.206398 -1.612226 -0.144391 12 1 0 -2.612885 -2.236853 0.759766 13 6 0 -2.339338 0.575313 -1.144908 14 1 0 -1.244753 0.543364 -1.079289 15 1 0 -2.683108 0.071709 -2.055280 16 7 0 -2.839279 -0.254878 0.033987 17 1 0 -3.131947 2.156024 -1.835477 18 8 0 -2.847523 1.841821 -0.965071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089400 0.000000 3 H 1.090471 1.794453 0.000000 4 H 1.090819 1.786089 1.788102 0.000000 5 C 2.465496 2.717985 2.652433 3.407181 0.000000 6 H 2.688919 2.483898 2.988412 3.695025 1.088640 7 H 3.411337 3.708002 3.650709 4.231798 1.091208 8 H 2.675149 3.065794 2.396139 3.651277 1.090646 9 C 2.473855 3.408750 2.737420 2.653070 2.473300 10 H 3.420684 4.234625 3.714536 3.666674 2.686547 11 H 2.710977 3.669920 3.120327 2.428675 3.417307 12 H 2.682916 3.696989 2.490844 2.952773 2.714385 13 C 2.466536 2.640099 3.412087 2.714118 2.481081 14 H 2.635922 2.932921 3.642303 2.416738 3.397461 15 H 3.399785 3.649118 4.220345 3.682432 2.697425 16 N 1.511220 2.125700 2.126195 2.129128 1.507103 17 H 3.704370 3.292840 4.641066 4.113712 3.302374 18 O 2.757943 2.349712 3.720540 3.182589 2.782245 6 7 8 9 10 6 H 0.000000 7 H 1.788140 0.000000 8 H 1.792183 1.786185 0.000000 9 C 3.408296 2.679960 2.712122 0.000000 10 H 3.669347 2.429362 3.043390 1.091743 0.000000 11 H 4.228711 3.671014 3.709808 1.091642 1.787992 12 H 3.706988 3.040494 2.495649 1.090417 1.786256 13 C 2.677448 2.718534 3.423112 2.459114 2.703619 14 H 3.660647 3.693014 4.205844 2.622635 3.014042 15 H 3.029491 2.473965 3.688625 2.631875 2.408639 16 N 2.120505 2.128968 2.122832 1.505848 2.133101 17 H 2.860539 3.436691 4.352201 4.265994 4.359332 18 O 2.401948 3.185425 3.755185 3.640705 3.948576 11 12 13 14 15 11 H 0.000000 12 H 1.784900 0.000000 13 C 2.658931 3.407476 0.000000 14 H 2.349909 3.603264 1.097015 0.000000 15 H 2.944114 3.641274 1.095706 1.801077 0.000000 16 N 2.130848 2.122789 1.526091 2.102163 2.120398 17 H 4.557107 5.128556 1.898358 2.594995 2.143394 18 O 3.911170 4.434603 1.376457 2.065892 2.085397 16 17 18 16 N 0.000000 17 H 3.064801 0.000000 18 O 2.322571 0.968105 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.423493 1.235713 0.865090 2 1 0 0.501535 1.792096 0.718276 3 1 0 -1.287042 1.837744 0.580539 4 1 0 -0.510312 0.923928 1.906789 5 6 0 -0.364536 0.414818 -1.458986 6 1 0 0.534363 1.002669 -1.636608 7 1 0 -0.358858 -0.480944 -2.082134 8 1 0 -1.257573 1.005603 -1.666270 9 6 0 -1.585367 -0.865530 0.269451 10 1 0 -1.559493 -1.738610 -0.385504 11 1 0 -1.563675 -1.182556 1.313820 12 1 0 -2.488832 -0.285522 0.078797 13 6 0 0.872080 -0.791621 0.321759 14 1 0 0.781475 -1.050539 1.383924 15 1 0 0.847115 -1.696094 -0.296205 16 7 0 -0.387671 0.003626 -0.009246 17 1 0 2.616669 -0.488444 -0.362533 18 8 0 1.933277 0.046877 0.065994 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5691154 2.7545693 2.7479392 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 286.5929957013 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 150 RedAO= T NBF= 150 NBsUse= 150 1.00D-06 NBFU= 150 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.392803052 A.U. after 10 cycles Convg = 0.6889D-08 -V/T = 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000207931 -0.000041721 0.001191986 2 1 -0.000301575 -0.001070335 0.000242590 3 1 0.000327442 0.000201197 -0.000303858 4 1 -0.000186757 -0.000198682 -0.000048379 5 6 -0.001306823 -0.000702825 0.000558538 6 1 0.000231115 -0.000677478 0.000344639 7 1 0.000328580 -0.000119723 0.000111882 8 1 0.000068678 0.000198562 -0.000505532 9 6 -0.000291453 -0.000635395 0.001123674 10 1 -0.000182597 0.000500186 0.000684250 11 1 -0.000669544 0.000190721 0.000337234 12 1 0.000189159 -0.000218652 -0.000391827 13 6 0.002712830 -0.006046754 0.006912366 14 1 -0.000093287 -0.000062430 -0.001345630 15 1 0.000530845 0.000660544 0.000165957 16 7 0.001195253 -0.004661776 0.000174734 17 1 -0.002414864 0.006633769 0.003909104 18 8 -0.000344933 0.006050791 -0.013161727 ------------------------------------------------------------------- Cartesian Forces: Max 0.013161727 RMS 0.002730287 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.013404885 RMS 0.002647723 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 -- RFO/linear search Update second derivatives using D2CorX and points 13 14 15 16 18 17 DE= 6.28D-04 DEPred=-1.77D-04 R=-3.54D+00 Trust test=-3.54D+00 RLast= 4.83D-01 DXMaxT set to 1.49D-01 ITU= -1 0 1 0 1 -1 1 0 1 1 1 0 -1 -1 1 0 1 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.77253. Iteration 1 RMS(Cart)= 0.02745355 RMS(Int)= 0.01648323 Iteration 2 RMS(Cart)= 0.00724958 RMS(Int)= 0.00036199 Iteration 3 RMS(Cart)= 0.00056232 RMS(Int)= 0.00000628 Iteration 4 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000622 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05867 -0.00141 -0.00124 0.00000 -0.00124 2.05743 R2 2.06069 -0.00046 -0.00061 0.00000 -0.00061 2.06008 R3 2.06135 -0.00018 -0.00010 0.00000 -0.00010 2.06125 R4 2.85579 0.00030 0.00174 0.00000 0.00174 2.85754 R5 2.05723 -0.00070 -0.00105 0.00000 -0.00105 2.05618 R6 2.06209 -0.00015 -0.00025 0.00000 -0.00025 2.06183 R7 2.06102 -0.00053 -0.00070 0.00000 -0.00070 2.06033 R8 2.84801 0.00070 0.00196 0.00000 0.00196 2.84998 R9 2.06310 -0.00072 -0.00114 0.00000 -0.00114 2.06195 R10 2.06290 -0.00067 -0.00106 0.00000 -0.00106 2.06184 R11 2.06059 -0.00025 -0.00015 0.00000 -0.00015 2.06044 R12 2.84564 -0.00035 -0.00164 0.00000 -0.00164 2.84400 R13 2.07306 -0.00017 0.00032 0.00000 0.00032 2.07338 R14 2.07058 -0.00061 -0.00016 0.00000 -0.00016 2.07043 R15 2.88389 0.00684 0.00960 0.00000 0.00960 2.89350 R16 2.60113 0.01198 0.01502 0.00000 0.01502 2.61615 R17 1.82945 -0.00065 -0.00422 0.00000 -0.00422 1.82523 A1 1.93402 -0.00011 0.00036 0.00000 0.00036 1.93438 A2 1.92011 0.00029 0.00239 0.00000 0.00239 1.92250 A3 1.89472 -0.00005 0.00013 0.00000 0.00013 1.89485 A4 1.92193 -0.00006 0.00002 0.00000 0.00003 1.92196 A5 1.89432 0.00010 -0.00182 0.00000 -0.00182 1.89250 A6 1.89797 -0.00017 -0.00118 0.00000 -0.00118 1.89678 A7 1.92389 0.00030 0.00172 0.00000 0.00172 1.92561 A8 1.93113 -0.00013 0.00115 0.00000 0.00115 1.93229 A9 1.89331 0.00009 -0.00037 0.00000 -0.00037 1.89294 A10 1.91813 0.00002 0.00050 0.00000 0.00050 1.91863 A11 1.90227 -0.00045 -0.00260 0.00000 -0.00260 1.89967 A12 1.89446 0.00015 -0.00052 0.00000 -0.00052 1.89394 A13 1.91901 0.00050 0.00291 0.00000 0.00291 1.92192 A14 1.91784 -0.00013 -0.00105 0.00000 -0.00105 1.91679 A15 1.90890 -0.00060 -0.00234 0.00000 -0.00234 1.90656 A16 1.91581 -0.00015 -0.00043 0.00000 -0.00043 1.91538 A17 1.90591 -0.00032 -0.00016 0.00000 -0.00016 1.90575 A18 1.89613 0.00070 0.00105 0.00000 0.00105 1.89718 A19 1.92768 -0.00138 -0.00697 0.00000 -0.00697 1.92072 A20 1.83881 -0.00014 0.00677 0.00000 0.00679 1.84560 A21 1.96857 -0.00408 -0.00230 0.00000 -0.00226 1.96630 A22 1.86400 -0.00157 -0.00054 0.00000 -0.00054 1.86346 A23 1.99942 -0.00493 -0.01129 0.00000 -0.01128 1.98814 A24 1.85320 0.01340 0.01695 0.00000 0.01697 1.87018 A25 1.91183 0.00035 0.00083 0.00000 0.00084 1.91267 A26 1.92266 -0.00080 -0.00506 0.00000 -0.00506 1.91760 A27 1.89539 0.00052 0.00624 0.00000 0.00624 1.90163 A28 1.92593 -0.00057 -0.00600 0.00000 -0.00600 1.91994 A29 1.91574 0.00013 0.00235 0.00000 0.00236 1.91810 A30 1.89192 0.00039 0.00179 0.00000 0.00179 1.89371 A31 4.37320 -0.01235 -0.00590 0.00000 -0.00590 4.36731 A32 3.71839 -0.00213 -0.35195 0.00000 -0.35195 3.36644 D1 -1.12095 -0.00035 0.02479 0.00000 0.02479 -1.09616 D2 3.04066 0.00066 0.03491 0.00000 0.03491 3.07557 D3 0.97114 0.00033 0.03196 0.00000 0.03196 1.00310 D4 0.98256 -0.00045 0.02423 0.00000 0.02423 1.00679 D5 -1.13902 0.00055 0.03435 0.00000 0.03435 -1.10466 D6 3.07465 0.00022 0.03140 0.00000 0.03140 3.10605 D7 3.07337 -0.00057 0.02252 0.00000 0.02253 3.09590 D8 0.95180 0.00043 0.03264 0.00000 0.03264 0.98444 D9 -1.11772 0.00011 0.02969 0.00000 0.02969 -1.08803 D10 1.06599 0.00056 -0.00493 0.00000 -0.00493 1.06106 D11 -3.09760 -0.00058 -0.01450 0.00000 -0.01449 -3.11209 D12 -1.01360 -0.00037 -0.01454 0.00000 -0.01454 -1.02814 D13 -3.12210 0.00072 -0.00459 0.00000 -0.00459 -3.12670 D14 -1.00251 -0.00042 -0.01416 0.00000 -0.01416 -1.01666 D15 1.08149 -0.00021 -0.01420 0.00000 -0.01420 1.06729 D16 -1.03329 0.00058 -0.00580 0.00000 -0.00580 -1.03909 D17 1.08631 -0.00057 -0.01536 0.00000 -0.01536 1.07095 D18 -3.11288 -0.00036 -0.01541 0.00000 -0.01541 -3.12828 D19 3.11760 -0.00032 0.00434 0.00000 0.00434 3.12194 D20 1.00444 0.00014 0.01042 0.00000 0.01042 1.01486 D21 -1.09394 0.00009 0.01003 0.00000 0.01003 -1.08390 D22 -1.06488 -0.00028 0.00637 0.00000 0.00636 -1.05851 D23 3.10514 0.00019 0.01245 0.00000 0.01245 3.11759 D24 1.00677 0.00013 0.01206 0.00000 0.01206 1.01883 D25 1.02425 -0.00023 0.00637 0.00000 0.00637 1.03062 D26 -1.08891 0.00024 0.01245 0.00000 0.01246 -1.07646 D27 3.09590 0.00018 0.01207 0.00000 0.01207 3.10796 D28 1.05073 0.00091 0.02298 0.00000 0.02297 1.07369 D29 3.14038 0.00173 0.02923 0.00000 0.02922 -3.11358 D30 -1.03809 0.00135 0.02443 0.00000 0.02442 -1.01367 D31 3.10105 -0.00147 0.01801 0.00000 0.01801 3.11906 D32 -1.09248 -0.00065 0.02427 0.00000 0.02427 -1.06821 D33 1.01223 -0.00104 0.01946 0.00000 0.01947 1.03170 D34 -1.04131 -0.00081 0.01372 0.00000 0.01373 -1.02759 D35 1.04834 0.00001 0.01997 0.00000 0.01998 1.06833 D36 -3.13013 -0.00037 0.01517 0.00000 0.01518 -3.11495 Item Value Threshold Converged? Maximum Force 0.013405 0.000450 NO RMS Force 0.002648 0.000300 NO Maximum Displacement 0.178397 0.001800 NO RMS Displacement 0.033299 0.001200 NO Predicted change in Energy=-1.903364D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.342200 0.374578 1.315020 2 1 0 -2.694522 1.403956 1.355150 3 1 0 -2.727481 -0.200176 2.157419 4 1 0 -1.251703 0.350503 1.311786 5 6 0 -4.351978 -0.292371 0.047674 6 1 0 -4.720267 0.729443 0.112360 7 1 0 -4.700483 -0.763349 -0.872744 8 1 0 -4.677808 -0.874983 0.909709 9 6 0 -2.297258 -1.652610 -0.094604 10 1 0 -2.681658 -2.105236 -1.010000 11 1 0 -1.207500 -1.609267 -0.126327 12 1 0 -2.617688 -2.235854 0.769102 13 6 0 -2.351851 0.571466 -1.154075 14 1 0 -1.256257 0.528051 -1.113991 15 1 0 -2.714712 0.071444 -2.058896 16 7 0 -2.844305 -0.256666 0.035958 17 1 0 -3.037544 2.238106 -1.853128 18 8 0 -2.841179 1.855835 -0.988133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088743 0.000000 3 H 1.090146 1.793867 0.000000 4 H 1.090767 1.787001 1.787809 0.000000 5 C 2.467832 2.708169 2.664304 3.409248 0.000000 6 H 2.688405 2.470453 3.002941 3.689600 1.088083 7 H 3.412138 3.699271 3.659480 4.231657 1.091075 8 H 2.679690 3.053752 2.411622 3.660829 1.090278 9 C 2.469524 3.406201 2.714087 2.661500 2.468272 10 H 3.416200 4.231847 3.696471 3.669621 2.682372 11 H 2.701974 3.672264 3.084052 2.431218 3.413537 12 H 2.681096 3.687489 2.466468 2.974838 2.702841 13 C 2.476951 2.665835 3.420895 2.709173 2.488157 14 H 2.665130 2.988724 3.660182 2.432270 3.406765 15 H 3.407927 3.664930 4.225074 3.685073 2.692701 16 N 1.512143 2.126116 2.125426 2.129030 1.508142 17 H 3.740776 3.332645 4.703812 4.094991 3.426967 18 O 2.783454 2.390958 3.759602 3.175230 2.823154 6 7 8 9 10 6 H 0.000000 7 H 1.788645 0.000000 8 H 1.792136 1.786090 0.000000 9 C 3.404112 2.678017 2.698215 0.000000 10 H 3.667563 2.427993 3.030416 1.091138 0.000000 11 H 4.226827 3.670646 3.695346 1.091081 1.788856 12 H 3.693932 3.033474 2.473021 1.090338 1.785037 13 C 2.690391 2.716054 3.429504 2.464138 2.700790 14 H 3.680198 3.686273 4.215552 2.622617 2.996128 15 H 3.028129 2.459090 3.682674 2.646710 2.416446 16 N 2.120727 2.127878 2.123085 1.504981 2.130186 17 H 2.995123 3.568649 4.473820 4.333371 4.438710 18 O 2.451696 3.214102 3.798997 3.661070 3.964342 11 12 13 14 15 11 H 0.000000 12 H 1.784106 0.000000 13 C 2.668596 3.413257 0.000000 14 H 2.354992 3.610915 1.097186 0.000000 15 H 2.971751 3.651111 1.095624 1.796782 0.000000 16 N 2.129553 2.122744 1.531173 2.111885 2.124350 17 H 4.597085 5.202758 1.933013 2.577517 2.200224 18 O 3.926647 4.458671 1.384407 2.071432 2.084845 16 17 18 16 N 0.000000 17 H 3.135263 0.000000 18 O 2.347644 0.965871 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.431612 1.187420 0.930982 2 1 0 0.467354 1.782092 0.777404 3 1 0 -1.325213 1.771405 0.709944 4 1 0 -0.468086 0.819619 1.957220 5 6 0 -0.404976 0.486793 -1.435156 6 1 0 0.476157 1.104013 -1.598153 7 1 0 -0.390713 -0.377580 -2.100815 8 1 0 -1.315542 1.064538 -1.595737 9 6 0 -1.575797 -0.890833 0.245229 10 1 0 -1.547049 -1.731354 -0.449956 11 1 0 -1.539323 -1.253101 1.273767 12 1 0 -2.487779 -0.313715 0.090121 13 6 0 0.886592 -0.798989 0.258816 14 1 0 0.812838 -1.140432 1.298910 15 1 0 0.868113 -1.658180 -0.420772 16 7 0 -0.390914 0.002115 -0.007087 17 1 0 2.697709 -0.440744 -0.313942 18 8 0 1.955336 0.056537 0.052798 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5698891 2.7203763 2.7131128 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 285.7184225732 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 150 RedAO= T NBF= 150 NBsUse= 150 1.00D-06 NBFU= 150 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.393471638 A.U. after 11 cycles Convg = 0.3636D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000068584 0.000179256 0.000169882 2 1 -0.000044476 -0.000471248 0.000040928 3 1 0.000093946 0.000149867 -0.000165490 4 1 -0.000204736 0.000006570 -0.000000562 5 6 -0.000470557 0.000025416 -0.000020194 6 1 0.000004355 -0.000103845 -0.000009790 7 1 0.000092978 0.000044267 0.000186030 8 1 0.000023423 0.000226977 -0.000200059 9 6 0.000293404 -0.000452546 -0.000086124 10 1 0.000031871 0.000131453 0.000287591 11 1 -0.000345562 0.000019339 0.000088343 12 1 0.000033167 0.000113650 -0.000219597 13 6 0.000414014 -0.000657158 0.002158585 14 1 -0.000196127 -0.000534871 0.000054805 15 1 0.000166049 -0.000315271 0.000352069 16 7 0.000734645 0.000026801 -0.000886783 17 1 -0.001683126 0.002325422 0.000218284 18 8 0.000988149 -0.000714079 -0.001967919 ------------------------------------------------------------------- Cartesian Forces: Max 0.002325422 RMS 0.000640704 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004878442 RMS 0.000596176 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 Update second derivatives using D2CorX and points 15 16 18 17 19 ITU= 0 -1 0 1 0 1 -1 1 0 1 1 1 0 -1 -1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00078 0.00214 0.00229 0.00250 0.00473 Eigenvalues --- 0.02246 0.04292 0.04813 0.04900 0.05824 Eigenvalues --- 0.05827 0.05871 0.05886 0.05892 0.05938 Eigenvalues --- 0.06629 0.08400 0.11681 0.14509 0.14790 Eigenvalues --- 0.15337 0.15972 0.15993 0.15998 0.16001 Eigenvalues --- 0.16004 0.16024 0.16044 0.16212 0.16414 Eigenvalues --- 0.21630 0.24498 0.27606 0.28565 0.28914 Eigenvalues --- 0.33237 0.37116 0.37174 0.37229 0.37230 Eigenvalues --- 0.37230 0.37231 0.37235 0.37243 0.37350 Eigenvalues --- 0.37388 0.44408 0.45752 RFO step: Lambda=-4.55944647D-04 EMin= 7.75768746D-04 Quartic linear search produced a step of -0.00068. Maximum step size ( 0.149) exceeded in Quadratic search. -- Step size scaled by 0.708 Iteration 1 RMS(Cart)= 0.01919796 RMS(Int)= 0.00282965 Iteration 2 RMS(Cart)= 0.00163207 RMS(Int)= 0.00001978 Iteration 3 RMS(Cart)= 0.00002139 RMS(Int)= 0.00001231 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001231 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05743 -0.00038 0.00000 0.00357 0.00357 2.06099 R2 2.06008 -0.00024 0.00000 0.00394 0.00394 2.06401 R3 2.06125 -0.00021 0.00000 0.00355 0.00355 2.06480 R4 2.85754 0.00010 0.00000 -0.00729 -0.00729 2.85024 R5 2.05618 -0.00010 0.00000 0.00375 0.00375 2.05993 R6 2.06183 -0.00020 0.00000 0.00368 0.00368 2.06551 R7 2.06033 -0.00029 0.00000 0.00377 0.00377 2.06410 R8 2.84998 0.00035 0.00000 -0.00379 -0.00379 2.84619 R9 2.06195 -0.00031 0.00000 0.00441 0.00441 2.06636 R10 2.06184 -0.00035 0.00000 0.00447 0.00447 2.06631 R11 2.06044 -0.00025 0.00000 0.00244 0.00244 2.06288 R12 2.84400 0.00017 0.00000 0.00317 0.00317 2.84717 R13 2.07338 -0.00017 0.00000 0.00227 0.00227 2.07566 R14 2.07043 -0.00020 0.00000 0.00411 0.00411 2.07453 R15 2.89350 -0.00082 0.00000 -0.02383 -0.02383 2.86967 R16 2.61615 0.00150 0.00000 0.00165 0.00165 2.61780 R17 1.82523 0.00107 0.00000 -0.00048 -0.00048 1.82475 A1 1.93438 -0.00006 0.00000 0.00171 0.00171 1.93609 A2 1.92250 -0.00006 0.00000 0.00068 0.00068 1.92319 A3 1.89485 0.00014 0.00000 -0.00503 -0.00503 1.88982 A4 1.92196 -0.00001 0.00000 0.00087 0.00087 1.92282 A5 1.89250 0.00002 0.00000 0.00101 0.00100 1.89351 A6 1.89678 -0.00003 0.00000 0.00067 0.00067 1.89745 A7 1.92561 0.00001 0.00000 -0.00038 -0.00039 1.92522 A8 1.93229 -0.00007 0.00000 0.00279 0.00278 1.93507 A9 1.89294 0.00004 0.00000 -0.00490 -0.00491 1.88803 A10 1.91863 -0.00001 0.00000 0.00371 0.00371 1.92234 A11 1.89967 -0.00006 0.00000 0.00101 0.00100 1.90068 A12 1.89394 0.00010 0.00000 -0.00240 -0.00240 1.89154 A13 1.92192 0.00008 0.00000 -0.00185 -0.00186 1.92006 A14 1.91679 -0.00002 0.00000 0.00567 0.00567 1.92246 A15 1.90656 -0.00004 0.00000 -0.00206 -0.00207 1.90449 A16 1.91538 0.00001 0.00000 0.00664 0.00663 1.92201 A17 1.90575 -0.00004 0.00000 -0.00374 -0.00375 1.90200 A18 1.89718 0.00001 0.00000 -0.00479 -0.00480 1.89238 A19 1.92072 0.00013 0.00000 0.01088 0.01080 1.93151 A20 1.84560 -0.00046 0.00000 0.00631 0.00627 1.85187 A21 1.96630 0.00053 0.00000 -0.01043 -0.01043 1.95587 A22 1.86346 -0.00055 0.00000 0.00504 0.00501 1.86847 A23 1.98814 0.00022 0.00000 -0.00476 -0.00476 1.98338 A24 1.87018 0.00000 0.00000 -0.00588 -0.00588 1.86430 A25 1.91267 0.00013 0.00000 -0.00277 -0.00278 1.90989 A26 1.91760 -0.00014 0.00000 0.00038 0.00039 1.91798 A27 1.90163 0.00000 0.00000 0.00540 0.00540 1.90703 A28 1.91994 0.00004 0.00000 -0.00110 -0.00110 1.91884 A29 1.91810 -0.00021 0.00000 0.00350 0.00350 1.92160 A30 1.89371 0.00018 0.00000 -0.00534 -0.00534 1.88837 A31 4.36731 -0.00488 0.00000 -0.06505 -0.06506 4.30225 A32 3.36644 0.00005 -0.00007 0.12854 0.12847 3.49492 D1 -1.09616 0.00005 0.00000 -0.00876 -0.00875 -1.10491 D2 3.07557 0.00000 0.00001 -0.00588 -0.00587 3.06970 D3 1.00310 -0.00013 0.00001 -0.00285 -0.00285 1.00025 D4 1.00679 0.00008 0.00000 -0.00906 -0.00905 0.99774 D5 -1.10466 0.00004 0.00001 -0.00617 -0.00617 -1.11083 D6 3.10605 -0.00010 0.00001 -0.00315 -0.00314 3.10290 D7 3.09590 0.00006 0.00000 -0.00704 -0.00704 3.08886 D8 0.98444 0.00002 0.00001 -0.00416 -0.00416 0.98029 D9 -1.08803 -0.00012 0.00001 -0.00113 -0.00113 -1.08916 D10 1.06106 0.00003 0.00000 0.01882 0.01881 1.07987 D11 -3.11209 -0.00003 0.00000 0.01683 0.01683 -3.09526 D12 -1.02814 0.00008 0.00000 0.01174 0.01174 -1.01640 D13 -3.12670 0.00003 0.00000 0.01606 0.01606 -3.11064 D14 -1.01666 -0.00004 0.00000 0.01407 0.01407 -1.00259 D15 1.06729 0.00008 0.00000 0.00899 0.00898 1.07628 D16 -1.03909 0.00004 0.00000 0.01971 0.01970 -1.01939 D17 1.07095 -0.00003 0.00000 0.01772 0.01772 1.08867 D18 -3.12828 0.00009 0.00000 0.01264 0.01263 -3.11565 D19 3.12194 0.00001 0.00000 0.01082 0.01081 3.13275 D20 1.01486 -0.00009 0.00000 0.01471 0.01472 1.02958 D21 -1.08390 0.00003 0.00000 0.01439 0.01439 -1.06952 D22 -1.05851 0.00005 0.00000 0.00503 0.00503 -1.05349 D23 3.11759 -0.00004 0.00000 0.00892 0.00893 3.12652 D24 1.01883 0.00008 0.00000 0.00860 0.00860 1.02743 D25 1.03062 0.00005 0.00000 0.00802 0.00802 1.03864 D26 -1.07646 -0.00005 0.00000 0.01191 0.01192 -1.06453 D27 3.10796 0.00007 0.00000 0.01159 0.01159 3.11956 D28 1.07369 0.00012 0.00000 -0.02545 -0.02548 1.04821 D29 -3.11358 0.00015 0.00001 -0.02339 -0.02339 -3.13697 D30 -1.01367 0.00019 0.00000 -0.02592 -0.02593 -1.03960 D31 3.11906 -0.00021 0.00000 -0.00756 -0.00754 3.11152 D32 -1.06821 -0.00018 0.00000 -0.00549 -0.00546 -1.07367 D33 1.03170 -0.00014 0.00000 -0.00802 -0.00800 1.02370 D34 -1.02759 -0.00026 0.00000 -0.01363 -0.01364 -1.04122 D35 1.06833 -0.00023 0.00000 -0.01157 -0.01155 1.05677 D36 -3.11495 -0.00019 0.00000 -0.01410 -0.01409 -3.12904 Item Value Threshold Converged? Maximum Force 0.004878 0.000450 NO RMS Force 0.000596 0.000300 NO Maximum Displacement 0.128675 0.001800 NO RMS Displacement 0.019826 0.001200 NO Predicted change in Energy=-2.149428D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.340193 0.371367 1.312185 2 1 0 -2.685503 1.405371 1.344899 3 1 0 -2.737005 -0.199340 2.154680 4 1 0 -1.248054 0.338210 1.315696 5 6 0 -4.345059 -0.283731 0.044900 6 1 0 -4.705232 0.744004 0.092719 7 1 0 -4.696529 -0.766653 -0.870496 8 1 0 -4.671602 -0.851585 0.918955 9 6 0 -2.298457 -1.653923 -0.097721 10 1 0 -2.674913 -2.097982 -1.023340 11 1 0 -1.206020 -1.612516 -0.119855 12 1 0 -2.634886 -2.235782 0.762455 13 6 0 -2.342394 0.559221 -1.148925 14 1 0 -1.245537 0.533899 -1.096723 15 1 0 -2.698750 0.056809 -2.057633 16 7 0 -2.839261 -0.253804 0.033509 17 1 0 -3.105636 2.237426 -1.831669 18 8 0 -2.841362 1.841879 -0.991361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090630 0.000000 3 H 1.092229 1.798193 0.000000 4 H 1.092648 1.790516 1.791600 0.000000 5 C 2.460620 2.701331 2.654078 3.404875 0.000000 6 H 2.686888 2.466712 3.002582 3.689502 1.090069 7 H 3.407566 3.697282 3.648735 4.229910 1.093021 8 H 2.661900 3.036424 2.386442 3.646052 1.092273 9 C 2.468071 3.404444 2.716882 2.658888 2.467052 10 H 3.415318 4.228729 3.702500 3.666339 2.687383 11 H 2.696827 3.666336 3.084557 2.422376 3.412679 12 H 2.680722 3.687791 2.468971 2.975704 2.692598 13 C 2.468269 2.655720 3.412468 2.705695 2.479204 14 H 2.650948 2.965550 3.651540 2.420345 3.402772 15 H 3.403407 3.660057 4.220267 3.682805 2.692015 16 N 1.508283 2.120436 2.124333 2.127540 1.506138 17 H 3.735223 3.310500 4.686650 4.118682 3.378448 18 O 2.778471 2.381794 3.751672 3.181535 2.802348 6 7 8 9 10 6 H 0.000000 7 H 1.791632 0.000000 8 H 1.797137 1.791639 0.000000 9 C 3.402777 2.671176 2.703553 0.000000 10 H 3.666697 2.425433 3.051685 1.093471 0.000000 11 H 4.224081 3.669141 3.697080 1.093445 1.791538 12 H 3.689717 3.012514 2.467531 1.091627 1.791551 13 C 2.675599 2.716140 3.419315 2.450503 2.680871 14 H 3.664479 3.694855 4.209566 2.625492 2.995880 15 H 3.020302 2.465462 3.684752 2.632127 2.390283 16 N 2.116831 2.128305 2.121044 1.506660 2.131885 17 H 2.914153 3.532603 4.422688 4.335978 4.431103 18 O 2.419622 3.203231 3.775425 3.648831 3.943504 11 12 13 14 15 11 H 0.000000 12 H 1.791253 0.000000 13 C 2.658341 3.398672 0.000000 14 H 2.358587 3.613581 1.098390 0.000000 15 H 2.961398 3.634962 1.097797 1.806319 0.000000 16 N 2.130046 2.121643 1.518564 2.106622 2.118749 17 H 4.621785 5.192367 1.965972 2.627187 2.229732 18 O 3.920040 4.443627 1.385282 2.066052 2.084165 16 17 18 16 N 0.000000 17 H 3.123471 0.000000 18 O 2.332863 0.965616 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.435241 1.103296 1.024913 2 1 0 0.473875 1.698886 0.934057 3 1 0 -1.321714 1.713509 0.838441 4 1 0 -0.491684 0.650319 2.017639 5 6 0 -0.382352 0.610355 -1.385245 6 1 0 0.514563 1.221667 -1.485710 7 1 0 -0.378311 -0.193671 -2.125665 8 1 0 -1.282544 1.219023 -1.495880 9 6 0 -1.578106 -0.902969 0.153056 10 1 0 -1.534314 -1.689080 -0.605752 11 1 0 -1.556614 -1.346014 1.152491 12 1 0 -2.484052 -0.307421 0.025651 13 6 0 0.870593 -0.823142 0.202730 14 1 0 0.798443 -1.235105 1.218378 15 1 0 0.854383 -1.627830 -0.543844 16 7 0 -0.385633 0.003978 -0.006570 17 1 0 2.691470 -0.373961 -0.386923 18 8 0 1.945820 0.039574 0.066298 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5806899 2.7413729 2.7311532 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 286.2766688836 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 150 RedAO= T NBF= 150 NBsUse= 150 1.00D-06 NBFU= 150 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.393391543 A.U. after 11 cycles Convg = 0.6381D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000892418 0.001643191 0.002155334 2 1 0.000635194 -0.001545265 0.000657361 3 1 0.000756968 0.000977765 -0.001195189 4 1 -0.001403131 0.000170884 0.000159674 5 6 -0.002296103 0.000371904 -0.000078227 6 1 -0.000077469 -0.001684583 0.000228026 7 1 0.000425969 0.000431104 0.001362822 8 1 -0.000027909 0.000896657 -0.001648396 9 6 0.000764088 -0.000698044 -0.000216748 10 1 0.000315609 0.000499662 0.001974507 11 1 -0.001945272 -0.000485612 0.000498540 12 1 0.000854711 0.000031101 -0.001255843 13 6 -0.000767868 0.005971242 -0.004407568 14 1 -0.001288737 -0.001263267 -0.000772636 15 1 0.001665252 -0.000001978 0.001587349 16 7 0.000225283 -0.005888793 0.000871436 17 1 -0.000084970 -0.001686427 -0.001226272 18 8 0.001355964 0.002260459 0.001305829 ------------------------------------------------------------------- Cartesian Forces: Max 0.005971242 RMS 0.001697838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005717262 RMS 0.001123979 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 -- RFO/linear search Update second derivatives using D2CorX and points 15 16 18 17 20 19 DE= 8.01D-05 DEPred=-2.15D-04 R=-3.73D-01 Trust test=-3.73D-01 RLast= 1.68D-01 DXMaxT set to 7.46D-02 ITU= -1 0 -1 0 1 0 1 -1 1 0 1 1 1 0 -1 -1 1 0 1 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.60435. Iteration 1 RMS(Cart)= 0.01152929 RMS(Int)= 0.00068024 Iteration 2 RMS(Cart)= 0.00081173 RMS(Int)= 0.00000474 Iteration 3 RMS(Cart)= 0.00000304 RMS(Int)= 0.00000295 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000295 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06099 -0.00151 -0.00216 0.00000 -0.00216 2.05884 R2 2.06401 -0.00170 -0.00238 0.00000 -0.00238 2.06164 R3 2.06480 -0.00141 -0.00215 0.00000 -0.00215 2.06266 R4 2.85024 0.00247 0.00441 0.00000 0.00441 2.85465 R5 2.05993 -0.00155 -0.00227 0.00000 -0.00227 2.05766 R6 2.06551 -0.00147 -0.00222 0.00000 -0.00222 2.06329 R7 2.06410 -0.00178 -0.00228 0.00000 -0.00228 2.06182 R8 2.84619 0.00197 0.00229 0.00000 0.00229 2.84848 R9 2.06636 -0.00198 -0.00266 0.00000 -0.00266 2.06370 R10 2.06631 -0.00197 -0.00270 0.00000 -0.00270 2.06361 R11 2.06288 -0.00127 -0.00147 0.00000 -0.00147 2.06140 R12 2.84717 0.00052 -0.00192 0.00000 -0.00192 2.84526 R13 2.07566 -0.00129 -0.00137 0.00000 -0.00137 2.07428 R14 2.07453 -0.00186 -0.00248 0.00000 -0.00248 2.07205 R15 2.86967 0.00572 0.01440 0.00000 0.01440 2.88407 R16 2.61780 -0.00004 -0.00100 0.00000 -0.00100 2.61680 R17 1.82475 0.00040 0.00029 0.00000 0.00029 1.82504 A1 1.93609 -0.00051 -0.00103 0.00000 -0.00103 1.93506 A2 1.92319 -0.00051 -0.00041 0.00000 -0.00041 1.92277 A3 1.88982 0.00114 0.00304 0.00000 0.00304 1.89286 A4 1.92282 -0.00021 -0.00052 0.00000 -0.00052 1.92230 A5 1.89351 0.00004 -0.00061 0.00000 -0.00061 1.89290 A6 1.89745 0.00008 -0.00040 0.00000 -0.00040 1.89705 A7 1.92522 -0.00020 0.00023 0.00000 0.00023 1.92545 A8 1.93507 -0.00067 -0.00168 0.00000 -0.00168 1.93339 A9 1.88803 0.00088 0.00297 0.00000 0.00297 1.89100 A10 1.92234 -0.00044 -0.00224 0.00000 -0.00224 1.92010 A11 1.90068 -0.00020 -0.00061 0.00000 -0.00061 1.90007 A12 1.89154 0.00068 0.00145 0.00000 0.00145 1.89299 A13 1.92006 0.00003 0.00113 0.00000 0.00113 1.92119 A14 1.92246 -0.00063 -0.00342 0.00000 -0.00342 1.91903 A15 1.90449 -0.00002 0.00125 0.00000 0.00125 1.90574 A16 1.92201 -0.00078 -0.00401 0.00000 -0.00401 1.91801 A17 1.90200 0.00040 0.00226 0.00000 0.00227 1.90427 A18 1.89238 0.00103 0.00290 0.00000 0.00290 1.89528 A19 1.93151 -0.00075 -0.00653 0.00000 -0.00651 1.92501 A20 1.85187 -0.00082 -0.00379 0.00000 -0.00378 1.84809 A21 1.95587 -0.00043 0.00630 0.00000 0.00630 1.96218 A22 1.86847 -0.00079 -0.00303 0.00000 -0.00302 1.86545 A23 1.98338 -0.00035 0.00287 0.00000 0.00287 1.98625 A24 1.86430 0.00326 0.00355 0.00000 0.00355 1.86785 A25 1.90989 0.00057 0.00168 0.00000 0.00168 1.91158 A26 1.91798 -0.00034 -0.00023 0.00000 -0.00023 1.91775 A27 1.90703 -0.00037 -0.00326 0.00000 -0.00326 1.90377 A28 1.91884 -0.00031 0.00067 0.00000 0.00067 1.91950 A29 1.92160 -0.00027 -0.00211 0.00000 -0.00211 1.91948 A30 1.88837 0.00071 0.00323 0.00000 0.00323 1.89160 A31 4.30225 0.00294 0.03932 0.00000 0.03932 4.34157 A32 3.49492 0.00074 -0.07764 0.00000 -0.07764 3.41727 D1 -1.10491 0.00003 0.00529 0.00000 0.00529 -1.09962 D2 3.06970 0.00027 0.00355 0.00000 0.00355 3.07325 D3 1.00025 -0.00017 0.00172 0.00000 0.00172 1.00197 D4 0.99774 0.00011 0.00547 0.00000 0.00547 1.00321 D5 -1.11083 0.00034 0.00373 0.00000 0.00373 -1.10710 D6 3.10290 -0.00010 0.00190 0.00000 0.00190 3.10480 D7 3.08886 -0.00007 0.00425 0.00000 0.00425 3.09311 D8 0.98029 0.00017 0.00251 0.00000 0.00251 0.98280 D9 -1.08916 -0.00027 0.00068 0.00000 0.00069 -1.08848 D10 1.07987 -0.00007 -0.01137 0.00000 -0.01137 1.06850 D11 -3.09526 -0.00032 -0.01017 0.00000 -0.01017 -3.10543 D12 -1.01640 0.00020 -0.00710 0.00000 -0.00710 -1.02349 D13 -3.11064 0.00009 -0.00970 0.00000 -0.00970 -3.12034 D14 -1.00259 -0.00016 -0.00851 0.00000 -0.00851 -1.01109 D15 1.07628 0.00035 -0.00543 0.00000 -0.00543 1.07085 D16 -1.01939 -0.00016 -0.01191 0.00000 -0.01191 -1.03129 D17 1.08867 -0.00041 -0.01071 0.00000 -0.01071 1.07796 D18 -3.11565 0.00010 -0.00763 0.00000 -0.00763 -3.12329 D19 3.13275 0.00000 -0.00654 0.00000 -0.00653 3.12622 D20 1.02958 -0.00029 -0.00889 0.00000 -0.00889 1.02069 D21 -1.06952 -0.00022 -0.00869 0.00000 -0.00869 -1.07821 D22 -1.05349 0.00027 -0.00304 0.00000 -0.00304 -1.05653 D23 3.12652 -0.00003 -0.00540 0.00000 -0.00540 3.12113 D24 1.02743 0.00005 -0.00520 0.00000 -0.00520 1.02223 D25 1.03864 0.00017 -0.00485 0.00000 -0.00485 1.03379 D26 -1.06453 -0.00013 -0.00721 0.00000 -0.00721 -1.07174 D27 3.11956 -0.00005 -0.00701 0.00000 -0.00701 3.11255 D28 1.04821 0.00071 0.01540 0.00000 0.01541 1.06362 D29 -3.13697 0.00102 0.01414 0.00000 0.01414 -3.12283 D30 -1.03960 0.00092 0.01567 0.00000 0.01568 -1.02393 D31 3.11152 -0.00095 0.00456 0.00000 0.00455 3.11607 D32 -1.07367 -0.00064 0.00330 0.00000 0.00329 -1.07038 D33 1.02370 -0.00075 0.00483 0.00000 0.00483 1.02853 D34 -1.04122 -0.00001 0.00824 0.00000 0.00824 -1.03298 D35 1.05677 0.00030 0.00698 0.00000 0.00698 1.06375 D36 -3.12904 0.00020 0.00852 0.00000 0.00852 -3.12053 Item Value Threshold Converged? Maximum Force 0.005717 0.000450 NO RMS Force 0.001124 0.000300 NO Maximum Displacement 0.079199 0.001800 NO RMS Displacement 0.012144 0.001200 NO Predicted change in Energy=-5.944461D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.341435 0.373310 1.313864 2 1 0 -2.691054 1.404510 1.351019 3 1 0 -2.731215 -0.199834 2.156357 4 1 0 -1.250273 0.345705 1.313253 5 6 0 -4.349293 -0.289121 0.046655 6 1 0 -4.714435 0.735059 0.104642 7 1 0 -4.698970 -0.764902 -0.871760 8 1 0 -4.675353 -0.865894 0.913515 9 6 0 -2.297711 -1.653200 -0.095765 10 1 0 -2.679010 -2.102507 -1.015184 11 1 0 -1.206886 -1.610561 -0.123749 12 1 0 -2.624406 -2.235888 0.766612 13 6 0 -2.348228 0.566486 -1.152095 14 1 0 -1.252081 0.530271 -1.107221 15 1 0 -2.708519 0.065461 -2.058429 16 7 0 -2.842362 -0.255622 0.035006 17 1 0 -3.063725 2.239425 -1.844943 18 8 0 -2.841437 1.850172 -0.989501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089490 0.000000 3 H 1.090970 1.795578 0.000000 4 H 1.091511 1.788392 1.789309 0.000000 5 C 2.464981 2.705459 2.660262 3.407522 0.000000 6 H 2.687789 2.468945 3.002785 3.689547 1.088869 7 H 3.410344 3.698488 3.655250 4.230986 1.091845 8 H 2.672654 3.046898 2.401659 3.654988 1.091068 9 C 2.468948 3.405509 2.715189 2.660466 2.467789 10 H 3.415858 4.230630 3.698859 3.668331 2.684347 11 H 2.699940 3.669925 3.084253 2.427723 3.413204 12 H 2.680946 3.687611 2.467452 2.975178 2.698792 13 C 2.473523 2.661840 3.417569 2.707802 2.484618 14 H 2.659507 2.979577 3.656751 2.427501 3.405224 15 H 3.406153 3.663016 4.223188 3.684190 2.692442 16 N 1.510616 2.123870 2.124993 2.128440 1.507349 17 H 3.739271 3.324175 4.697973 4.104752 3.409453 18 O 2.781477 2.387312 3.756473 3.177719 2.814928 6 7 8 9 10 6 H 0.000000 7 H 1.789827 0.000000 8 H 1.794116 1.788285 0.000000 9 C 3.403600 2.675310 2.700311 0.000000 10 H 3.667253 2.426931 3.038828 1.092061 0.000000 11 H 4.225754 3.670055 3.696040 1.092016 1.789920 12 H 3.692283 3.025207 2.470800 1.090848 1.787615 13 C 2.684538 2.716094 3.425488 2.458738 2.692896 14 H 3.674023 3.689709 4.213246 2.623724 2.996017 15 H 3.025051 2.461622 3.683518 2.640948 2.406100 16 N 2.119188 2.128047 2.122279 1.505645 2.130860 17 H 2.964598 3.556275 4.455271 4.335773 4.437216 18 O 2.439006 3.209813 3.789687 3.656229 3.956098 11 12 13 14 15 11 H 0.000000 12 H 1.786935 0.000000 13 C 2.664525 3.407494 0.000000 14 H 2.356358 3.611947 1.097662 0.000000 15 H 2.967648 3.644741 1.096483 1.800571 0.000000 16 N 2.129752 2.122311 1.526185 2.109811 2.122140 17 H 4.607901 5.200159 1.946972 2.597594 2.213112 18 O 3.924023 4.452743 1.384753 2.069311 2.084578 16 17 18 16 N 0.000000 17 H 3.131848 0.000000 18 O 2.341791 0.965770 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.433016 1.149061 0.976115 2 1 0 0.469971 1.745673 0.850991 3 1 0 -1.323875 1.744861 0.772131 4 1 0 -0.477279 0.740987 1.987507 5 6 0 -0.396192 0.544929 -1.413403 6 1 0 0.491212 1.161453 -1.547743 7 1 0 -0.386026 -0.292106 -2.114399 8 1 0 -1.302724 1.136270 -1.551042 9 6 0 -1.576725 -0.898036 0.203438 10 1 0 -1.542054 -1.713163 -0.522484 11 1 0 -1.546062 -1.298777 1.218803 12 1 0 -2.486411 -0.312701 0.062717 13 6 0 0.880287 -0.810440 0.231864 14 1 0 0.807238 -1.186282 1.260586 15 1 0 0.862684 -1.644356 -0.479859 16 7 0 -0.388852 0.002898 -0.006901 17 1 0 2.696730 -0.413062 -0.345480 18 8 0 1.951555 0.049730 0.058562 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5742150 2.7285553 2.7201214 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 285.9354999862 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 150 RedAO= T NBF= 150 NBsUse= 150 1.00D-06 NBFU= 150 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.393536552 A.U. after 11 cycles Convg = 0.3211D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000382766 0.000767426 0.000972597 2 1 0.000240333 -0.000896144 0.000282189 3 1 0.000349446 0.000475860 -0.000585407 4 1 -0.000679712 0.000073031 0.000065495 5 6 -0.001205153 0.000175238 -0.000035439 6 1 -0.000019778 -0.000735246 0.000066244 7 1 0.000235120 0.000196099 0.000674296 8 1 0.000008071 0.000495525 -0.000781426 9 6 0.000479711 -0.000557105 -0.000150151 10 1 0.000146437 0.000285851 0.000953434 11 1 -0.000985975 -0.000176849 0.000253011 12 1 0.000360414 0.000091527 -0.000626468 13 6 -0.000032782 0.002035841 -0.000506623 14 1 -0.000624135 -0.000843021 -0.000283091 15 1 0.000769695 -0.000192993 0.000829688 16 7 0.000543239 -0.002254168 -0.000233578 17 1 -0.000995405 0.000594335 -0.000349578 18 8 0.001027708 0.000464795 -0.000545193 ------------------------------------------------------------------- Cartesian Forces: Max 0.002254168 RMS 0.000690679 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001681433 RMS 0.000493685 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 Update second derivatives using D2CorX and points 15 16 18 17 20 19 21 ITU= 0 -1 0 -1 0 1 0 1 -1 1 0 1 1 1 0 -1 -1 1 0 1 ITU= 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00065 0.00216 0.00231 0.00253 0.00500 Eigenvalues --- 0.04126 0.04681 0.04900 0.05687 0.05837 Eigenvalues --- 0.05859 0.05881 0.05891 0.05907 0.06277 Eigenvalues --- 0.07010 0.11131 0.14114 0.14522 0.14796 Eigenvalues --- 0.15833 0.15968 0.15995 0.15997 0.16004 Eigenvalues --- 0.16010 0.16025 0.16048 0.16141 0.16596 Eigenvalues --- 0.24461 0.27032 0.27462 0.28548 0.29334 Eigenvalues --- 0.33099 0.33947 0.37168 0.37228 0.37229 Eigenvalues --- 0.37231 0.37231 0.37232 0.37244 0.37299 Eigenvalues --- 0.37414 0.37726 0.45509 RFO step: Lambda=-2.78536783D-04 EMin= 6.47600435D-04 Quartic linear search produced a step of -0.04675. Maximum step size ( 0.075) exceeded in Quadratic search. -- Step size scaled by 0.180 Iteration 1 RMS(Cart)= 0.00374583 RMS(Int)= 0.00013325 Iteration 2 RMS(Cart)= 0.00013616 RMS(Int)= 0.00000056 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05884 -0.00085 -0.00007 -0.00054 -0.00060 2.05824 R2 2.06164 -0.00082 -0.00007 -0.00052 -0.00059 2.06105 R3 2.06266 -0.00068 -0.00007 -0.00037 -0.00044 2.06222 R4 2.85465 0.00104 0.00013 0.00110 0.00123 2.85588 R5 2.05766 -0.00068 -0.00007 -0.00037 -0.00043 2.05723 R6 2.06329 -0.00072 -0.00007 -0.00036 -0.00043 2.06286 R7 2.06182 -0.00089 -0.00007 -0.00060 -0.00067 2.06114 R8 2.84848 0.00098 0.00007 0.00115 0.00122 2.84969 R9 2.06370 -0.00097 -0.00008 -0.00063 -0.00071 2.06299 R10 2.06361 -0.00100 -0.00008 -0.00063 -0.00071 2.06290 R11 2.06140 -0.00065 -0.00005 -0.00045 -0.00050 2.06091 R12 2.84526 0.00029 -0.00006 0.00113 0.00107 2.84633 R13 2.07428 -0.00060 -0.00004 -0.00089 -0.00093 2.07335 R14 2.07205 -0.00085 -0.00008 -0.00111 -0.00118 2.07087 R15 2.88407 0.00168 0.00044 0.00082 0.00126 2.88533 R16 2.61680 0.00081 -0.00003 0.00073 0.00070 2.61750 R17 1.82504 0.00078 0.00001 0.00058 0.00059 1.82563 A1 1.93506 -0.00023 -0.00003 -0.00059 -0.00062 1.93443 A2 1.92277 -0.00025 -0.00001 -0.00048 -0.00050 1.92228 A3 1.89286 0.00055 0.00009 0.00139 0.00148 1.89434 A4 1.92230 -0.00008 -0.00002 -0.00067 -0.00069 1.92161 A5 1.89290 0.00001 -0.00002 0.00017 0.00015 1.89306 A6 1.89705 0.00002 -0.00001 0.00025 0.00024 1.89729 A7 1.92545 -0.00007 0.00001 -0.00016 -0.00015 1.92530 A8 1.93339 -0.00030 -0.00005 -0.00060 -0.00065 1.93273 A9 1.89100 0.00037 0.00009 0.00064 0.00073 1.89173 A10 1.92010 -0.00018 -0.00007 -0.00051 -0.00058 1.91952 A11 1.90007 -0.00013 -0.00002 0.00007 0.00006 1.90013 A12 1.89299 0.00033 0.00004 0.00060 0.00065 1.89364 A13 1.92119 0.00006 0.00003 0.00030 0.00033 1.92152 A14 1.91903 -0.00025 -0.00010 -0.00059 -0.00069 1.91834 A15 1.90574 -0.00004 0.00004 -0.00026 -0.00022 1.90552 A16 1.91801 -0.00030 -0.00012 -0.00041 -0.00053 1.91747 A17 1.90427 0.00013 0.00007 0.00026 0.00033 1.90460 A18 1.89528 0.00040 0.00009 0.00071 0.00080 1.89609 A19 1.92501 -0.00023 -0.00020 -0.00062 -0.00082 1.92418 A20 1.84809 -0.00059 -0.00012 0.00055 0.00043 1.84852 A21 1.96218 0.00021 0.00019 -0.00186 -0.00167 1.96051 A22 1.86545 -0.00063 -0.00009 0.00030 0.00021 1.86566 A23 1.98625 0.00001 0.00009 -0.00185 -0.00177 1.98449 A24 1.86785 0.00118 0.00011 0.00397 0.00408 1.87193 A25 1.91158 0.00030 0.00005 0.00029 0.00034 1.91192 A26 1.91775 -0.00022 -0.00001 -0.00050 -0.00051 1.91724 A27 1.90377 -0.00013 -0.00010 -0.00037 -0.00047 1.90330 A28 1.91950 -0.00009 0.00002 -0.00014 -0.00012 1.91938 A29 1.91948 -0.00024 -0.00006 -0.00037 -0.00044 1.91904 A30 1.89160 0.00038 0.00010 0.00109 0.00119 1.89279 A31 4.34157 -0.00147 0.00120 -0.00833 -0.00712 4.33444 A32 3.41727 0.00024 -0.00238 0.07383 0.07145 3.48872 D1 -1.09962 0.00004 0.00016 0.00401 0.00417 -1.09545 D2 3.07325 0.00010 0.00011 0.00431 0.00442 3.07767 D3 1.00197 -0.00015 0.00005 0.00350 0.00355 1.00553 D4 1.00321 0.00009 0.00017 0.00421 0.00437 1.00758 D5 -1.10710 0.00016 0.00011 0.00451 0.00462 -1.10248 D6 3.10480 -0.00010 0.00006 0.00370 0.00376 3.10856 D7 3.09311 0.00001 0.00013 0.00364 0.00377 3.09688 D8 0.98280 0.00007 0.00008 0.00394 0.00402 0.98682 D9 -1.08848 -0.00018 0.00002 0.00313 0.00315 -1.08533 D10 1.06850 0.00000 -0.00035 -0.00008 -0.00043 1.06807 D11 -3.10543 -0.00014 -0.00031 -0.00061 -0.00092 -3.10635 D12 -1.02349 0.00013 -0.00022 0.00042 0.00020 -1.02329 D13 -3.12034 0.00006 -0.00030 0.00014 -0.00015 -3.12050 D14 -1.01109 -0.00008 -0.00026 -0.00038 -0.00064 -1.01174 D15 1.07085 0.00019 -0.00017 0.00065 0.00048 1.07133 D16 -1.03129 -0.00004 -0.00036 -0.00008 -0.00044 -1.03174 D17 1.07796 -0.00018 -0.00033 -0.00061 -0.00093 1.07702 D18 -3.12329 0.00009 -0.00023 0.00042 0.00019 -3.12310 D19 3.12622 0.00000 -0.00020 0.00130 0.00110 3.12732 D20 1.02069 -0.00017 -0.00027 0.00135 0.00108 1.02176 D21 -1.07821 -0.00006 -0.00027 0.00121 0.00095 -1.07726 D22 -1.05653 0.00013 -0.00009 0.00166 0.00157 -1.05496 D23 3.12113 -0.00004 -0.00017 0.00171 0.00155 3.12267 D24 1.02223 0.00007 -0.00016 0.00158 0.00142 1.02365 D25 1.03379 0.00009 -0.00015 0.00174 0.00159 1.03538 D26 -1.07174 -0.00009 -0.00022 0.00179 0.00157 -1.07017 D27 3.11255 0.00002 -0.00021 0.00165 0.00144 3.11399 D28 1.06362 0.00035 0.00047 -0.00092 -0.00045 1.06318 D29 -3.12283 0.00049 0.00043 -0.00102 -0.00059 -3.12342 D30 -1.02393 0.00048 0.00048 -0.00074 -0.00026 -1.02419 D31 3.11607 -0.00050 0.00014 -0.00122 -0.00108 3.11499 D32 -1.07038 -0.00036 0.00010 -0.00132 -0.00122 -1.07160 D33 1.02853 -0.00038 0.00015 -0.00104 -0.00090 1.02763 D34 -1.03298 -0.00018 0.00025 -0.00105 -0.00080 -1.03378 D35 1.06375 -0.00004 0.00021 -0.00116 -0.00094 1.06281 D36 -3.12053 -0.00006 0.00026 -0.00087 -0.00061 -3.12114 Item Value Threshold Converged? Maximum Force 0.001681 0.000450 NO RMS Force 0.000494 0.000300 NO Maximum Displacement 0.021622 0.001800 NO RMS Displacement 0.003762 0.001200 NO Predicted change in Energy=-4.535254D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.340305 0.372669 1.314968 2 1 0 -2.691592 1.402825 1.355829 3 1 0 -2.727088 -0.202761 2.156879 4 1 0 -1.249315 0.347534 1.313165 5 6 0 -4.349327 -0.287724 0.045909 6 1 0 -4.714260 0.736252 0.104470 7 1 0 -4.698858 -0.762611 -0.872754 8 1 0 -4.676990 -0.864606 0.911642 9 6 0 -2.298191 -1.654223 -0.095129 10 1 0 -2.678498 -2.102511 -1.015009 11 1 0 -1.207626 -1.613190 -0.120887 12 1 0 -2.626828 -2.237476 0.765796 13 6 0 -2.346556 0.567766 -1.151503 14 1 0 -1.250910 0.531586 -1.106464 15 1 0 -2.705583 0.067617 -2.058065 16 7 0 -2.841716 -0.255556 0.035184 17 1 0 -3.075167 2.234066 -1.848610 18 8 0 -2.837586 1.853214 -0.993145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089171 0.000000 3 H 1.090658 1.794672 0.000000 4 H 1.091281 1.787631 1.788433 0.000000 5 C 2.466333 2.705907 2.663657 3.408748 0.000000 6 H 2.689454 2.470102 3.007154 3.690243 1.088638 7 H 3.411417 3.699299 3.657866 4.232023 1.091619 8 H 2.674625 3.046367 2.406402 3.657794 1.090711 9 C 2.469502 3.406697 2.713344 2.662793 2.468677 10 H 3.416093 4.231835 3.697606 3.669562 2.685269 11 H 2.699681 3.671402 3.079983 2.429544 3.413936 12 H 2.682637 3.688377 2.466826 2.979837 2.699402 13 C 2.474183 2.665162 3.418173 2.706849 2.485307 14 H 2.659957 2.982869 3.656197 2.426620 3.405792 15 H 3.406441 3.665740 4.223662 3.682970 2.693486 16 N 1.511267 2.125293 2.125445 2.129013 1.507992 17 H 3.743400 3.332644 4.701407 4.109691 3.401780 18 O 2.786878 2.396214 3.763229 3.179425 2.819328 6 7 8 9 10 6 H 0.000000 7 H 1.789356 0.000000 8 H 1.793227 1.787443 0.000000 9 C 3.404644 2.676355 2.701068 0.000000 10 H 3.668261 2.428462 3.039468 1.091685 0.000000 11 H 4.226955 3.671170 3.696346 1.091640 1.789512 12 H 3.692937 3.025456 2.471681 1.090585 1.786660 13 C 2.685495 2.716787 3.426249 2.460793 2.694289 14 H 3.674649 3.690246 4.214277 2.626283 2.997473 15 H 3.026288 2.463207 3.684379 2.642692 2.407936 16 N 2.120120 2.128482 2.123052 1.506211 2.130913 17 H 2.957126 3.545242 4.448213 4.335571 4.433750 18 O 2.444232 3.212689 3.794492 3.660533 3.958984 11 12 13 14 15 11 H 0.000000 12 H 1.786078 0.000000 13 C 2.667564 3.409394 0.000000 14 H 2.360784 3.614722 1.097168 0.000000 15 H 2.970125 3.646073 1.095857 1.799135 0.000000 16 N 2.130206 2.123200 1.526849 2.110360 2.122419 17 H 4.612386 5.199116 1.947662 2.603292 2.207705 18 O 3.928557 4.457806 1.385123 2.068111 2.083228 16 17 18 16 N 0.000000 17 H 3.130718 0.000000 18 O 2.346144 0.966082 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.436251 1.195291 0.919466 2 1 0 0.463378 1.789440 0.764715 3 1 0 -1.329652 1.776886 0.688995 4 1 0 -0.477343 0.837031 1.949444 5 6 0 -0.395774 0.475237 -1.439068 6 1 0 0.490412 1.085938 -1.602934 7 1 0 -0.383587 -0.394800 -2.098249 8 1 0 -1.302585 1.057536 -1.607213 9 6 0 -1.577401 -0.888506 0.245667 10 1 0 -1.540539 -1.738237 -0.438712 11 1 0 -1.548769 -1.238018 1.279446 12 1 0 -2.487604 -0.312724 0.074252 13 6 0 0.881518 -0.796238 0.272255 14 1 0 0.808819 -1.121308 1.317637 15 1 0 0.865888 -1.664063 -0.396728 16 7 0 -0.389490 0.002347 -0.007155 17 1 0 2.693841 -0.427476 -0.338388 18 8 0 1.955202 0.052332 0.058487 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5719071 2.7227411 2.7155964 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 285.7952657683 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 150 RedAO= T NBF= 150 NBsUse= 150 1.00D-06 NBFU= 150 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.393573076 A.U. after 10 cycles Convg = 0.7065D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000336766 0.000517206 0.000720843 2 1 0.000054447 -0.000706235 0.000057484 3 1 0.000212072 0.000355482 -0.000429260 4 1 -0.000537874 0.000009577 -0.000009413 5 6 -0.000833419 0.000139892 -0.000097797 6 1 0.000061232 -0.000508251 0.000073563 7 1 0.000212656 0.000138662 0.000497384 8 1 0.000033074 0.000371618 -0.000527424 9 6 0.000300559 -0.000131158 -0.000230049 10 1 0.000112406 0.000175373 0.000694395 11 1 -0.000720674 -0.000107377 0.000185014 12 1 0.000245625 0.000113122 -0.000435590 13 6 -0.000105140 0.002385910 -0.000813825 14 1 -0.000385959 -0.000902982 -0.000063187 15 1 0.000656013 -0.000522254 0.000616467 16 7 0.000289755 -0.001813541 0.000108371 17 1 -0.000970667 0.000351656 -0.000022249 18 8 0.001039128 0.000133302 -0.000324729 ------------------------------------------------------------------- Cartesian Forces: Max 0.002385910 RMS 0.000598710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001468910 RMS 0.000360048 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 15 16 18 17 20 19 21 22 DE= -3.65D-05 DEPred=-4.54D-05 R= 8.05D-01 SS= 1.41D+00 RLast= 7.33D-02 DXNew= 1.2543D-01 2.1985D-01 Trust test= 8.05D-01 RLast= 7.33D-02 DXMaxT set to 1.25D-01 ITU= 1 0 -1 0 -1 0 1 0 1 -1 1 0 1 1 1 0 -1 -1 1 0 ITU= 1 0 Eigenvalues --- 0.00040 0.00216 0.00230 0.00271 0.00486 Eigenvalues --- 0.04124 0.04693 0.04901 0.05574 0.05832 Eigenvalues --- 0.05855 0.05876 0.05879 0.05903 0.06155 Eigenvalues --- 0.07131 0.10417 0.14407 0.14599 0.15015 Eigenvalues --- 0.15884 0.15970 0.15995 0.15995 0.16006 Eigenvalues --- 0.16021 0.16025 0.16048 0.16415 0.17471 Eigenvalues --- 0.23055 0.27767 0.28529 0.28865 0.30986 Eigenvalues --- 0.33243 0.37160 0.37201 0.37229 0.37230 Eigenvalues --- 0.37231 0.37232 0.37240 0.37273 0.37357 Eigenvalues --- 0.37486 0.44231 0.53467 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 RFO step: Lambda=-3.48679864D-05. DidBck=F Rises=F RFO-DIIS coefs: 4.00298 -3.00298 Maximum step size ( 0.125) exceeded in Quadratic search. -- Step size scaled by 0.140 Iteration 1 RMS(Cart)= 0.00687089 RMS(Int)= 0.00049252 Iteration 2 RMS(Cart)= 0.00044534 RMS(Int)= 0.00000200 Iteration 3 RMS(Cart)= 0.00000229 RMS(Int)= 0.00000064 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000064 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05824 -0.00059 -0.00025 -0.00002 -0.00027 2.05797 R2 2.06105 -0.00059 -0.00025 -0.00006 -0.00031 2.06073 R3 2.06222 -0.00054 -0.00018 -0.00002 -0.00021 2.06202 R4 2.85588 0.00055 0.00052 -0.00006 0.00045 2.85633 R5 2.05723 -0.00049 -0.00018 0.00000 -0.00019 2.05704 R6 2.06286 -0.00055 -0.00018 0.00003 -0.00015 2.06271 R7 2.06114 -0.00063 -0.00028 -0.00011 -0.00039 2.06075 R8 2.84969 0.00052 0.00051 -0.00007 0.00044 2.85013 R9 2.06299 -0.00070 -0.00030 -0.00012 -0.00041 2.06257 R10 2.06290 -0.00073 -0.00030 -0.00012 -0.00042 2.06249 R11 2.06091 -0.00048 -0.00021 -0.00009 -0.00030 2.06061 R12 2.84633 -0.00009 0.00045 0.00012 0.00056 2.84689 R13 2.07335 -0.00036 -0.00039 -0.00037 -0.00076 2.07259 R14 2.07087 -0.00049 -0.00050 -0.00039 -0.00089 2.06998 R15 2.88533 0.00117 0.00053 0.00026 0.00078 2.88611 R16 2.61750 0.00030 0.00029 -0.00059 -0.00030 2.61721 R17 1.82563 0.00040 0.00025 -0.00029 -0.00005 1.82558 A1 1.93443 -0.00009 -0.00026 -0.00005 -0.00031 1.93412 A2 1.92228 -0.00008 -0.00021 0.00008 -0.00013 1.92215 A3 1.89434 0.00021 0.00062 -0.00015 0.00047 1.89482 A4 1.92161 -0.00001 -0.00029 -0.00014 -0.00042 1.92119 A5 1.89306 0.00004 0.00006 0.00035 0.00041 1.89347 A6 1.89729 -0.00006 0.00010 -0.00010 0.00000 1.89728 A7 1.92530 0.00002 -0.00006 0.00038 0.00031 1.92561 A8 1.93273 -0.00018 -0.00027 -0.00028 -0.00055 1.93218 A9 1.89173 0.00016 0.00031 -0.00044 -0.00014 1.89159 A10 1.91952 -0.00009 -0.00024 0.00006 -0.00019 1.91933 A11 1.90013 -0.00011 0.00002 0.00006 0.00008 1.90021 A12 1.89364 0.00021 0.00027 0.00023 0.00050 1.89414 A13 1.92152 0.00004 0.00014 0.00023 0.00037 1.92189 A14 1.91834 -0.00017 -0.00029 0.00000 -0.00029 1.91806 A15 1.90552 0.00004 -0.00009 -0.00019 -0.00028 1.90524 A16 1.91747 -0.00018 -0.00022 0.00014 -0.00008 1.91739 A17 1.90460 0.00007 0.00014 -0.00020 -0.00007 1.90453 A18 1.89609 0.00021 0.00034 0.00001 0.00035 1.89644 A19 1.92418 -0.00003 -0.00035 -0.00030 -0.00065 1.92354 A20 1.84852 -0.00073 0.00018 -0.00068 -0.00050 1.84802 A21 1.96051 0.00064 -0.00070 -0.00145 -0.00215 1.95835 A22 1.86566 -0.00061 0.00009 -0.00012 -0.00003 1.86562 A23 1.98449 0.00058 -0.00074 0.00031 -0.00044 1.98405 A24 1.87193 -0.00002 0.00171 0.00233 0.00404 1.87596 A25 1.91192 0.00020 0.00014 -0.00005 0.00009 1.91201 A26 1.91724 -0.00011 -0.00021 -0.00032 -0.00053 1.91670 A27 1.90330 -0.00016 -0.00020 -0.00026 -0.00046 1.90284 A28 1.91938 -0.00004 -0.00005 -0.00011 -0.00016 1.91923 A29 1.91904 -0.00016 -0.00018 0.00032 0.00014 1.91918 A30 1.89279 0.00027 0.00050 0.00042 0.00092 1.89372 A31 4.33444 -0.00147 -0.00299 -0.00970 -0.01269 4.32175 A32 3.48872 0.00027 0.02994 0.09472 0.12466 3.61338 D1 -1.09545 0.00003 0.00175 -0.00223 -0.00048 -1.09594 D2 3.07767 0.00002 0.00185 -0.00187 -0.00001 3.07766 D3 1.00553 -0.00014 0.00149 -0.00203 -0.00054 1.00498 D4 1.00758 0.00006 0.00183 -0.00217 -0.00033 1.00725 D5 -1.10248 0.00006 0.00194 -0.00180 0.00014 -1.10234 D6 3.10856 -0.00011 0.00157 -0.00197 -0.00040 3.10817 D7 3.09688 0.00004 0.00158 -0.00218 -0.00061 3.09628 D8 0.98682 0.00003 0.00168 -0.00182 -0.00013 0.98669 D9 -1.08533 -0.00013 0.00132 -0.00199 -0.00067 -1.08599 D10 1.06807 -0.00006 -0.00018 0.00111 0.00093 1.06900 D11 -3.10635 -0.00009 -0.00039 0.00062 0.00023 -3.10612 D12 -1.02329 0.00011 0.00009 0.00127 0.00136 -1.02193 D13 -3.12050 -0.00001 -0.00006 0.00134 0.00127 -3.11922 D14 -1.01174 -0.00004 -0.00027 0.00084 0.00057 -1.01116 D15 1.07133 0.00016 0.00020 0.00150 0.00170 1.07303 D16 -1.03174 -0.00006 -0.00019 0.00157 0.00139 -1.03035 D17 1.07702 -0.00009 -0.00039 0.00108 0.00069 1.07771 D18 -3.12310 0.00011 0.00008 0.00173 0.00181 -3.12129 D19 3.12732 0.00002 0.00046 0.00011 0.00057 3.12789 D20 1.02176 -0.00014 0.00045 0.00044 0.00089 1.02266 D21 -1.07726 -0.00008 0.00040 -0.00014 0.00025 -1.07701 D22 -1.05496 0.00014 0.00066 0.00015 0.00081 -1.05415 D23 3.12267 -0.00002 0.00065 0.00049 0.00113 3.12380 D24 1.02365 0.00004 0.00059 -0.00010 0.00049 1.02414 D25 1.03538 0.00008 0.00067 0.00021 0.00087 1.03626 D26 -1.07017 -0.00007 0.00066 0.00054 0.00120 -1.06898 D27 3.11399 -0.00002 0.00060 -0.00004 0.00056 3.11455 D28 1.06318 0.00028 -0.00019 -0.00320 -0.00338 1.05979 D29 -3.12342 0.00033 -0.00025 -0.00323 -0.00347 -3.12689 D30 -1.02419 0.00036 -0.00011 -0.00291 -0.00301 -1.02720 D31 3.11499 -0.00041 -0.00045 -0.00393 -0.00439 3.11060 D32 -1.07160 -0.00036 -0.00051 -0.00396 -0.00448 -1.07608 D33 1.02763 -0.00033 -0.00038 -0.00364 -0.00402 1.02361 D34 -1.03378 -0.00007 -0.00034 -0.00234 -0.00267 -1.03645 D35 1.06281 -0.00002 -0.00039 -0.00237 -0.00276 1.06005 D36 -3.12114 0.00000 -0.00026 -0.00205 -0.00230 -3.12344 Item Value Threshold Converged? Maximum Force 0.001469 0.000450 NO RMS Force 0.000360 0.000300 NO Maximum Displacement 0.046719 0.001800 NO RMS Displacement 0.006945 0.001200 NO Predicted change in Energy=-5.358844D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.338857 0.371172 1.316217 2 1 0 -2.687952 1.401871 1.358367 3 1 0 -2.726995 -0.204165 2.157354 4 1 0 -1.248027 0.343871 1.315303 5 6 0 -4.348412 -0.284843 0.044827 6 1 0 -4.711750 0.739592 0.103452 7 1 0 -4.698034 -0.759212 -0.873976 8 1 0 -4.677962 -0.860942 0.910105 9 6 0 -2.299016 -1.654555 -0.095580 10 1 0 -2.678760 -2.101066 -1.016298 11 1 0 -1.208563 -1.615270 -0.119407 12 1 0 -2.629945 -2.238309 0.763924 13 6 0 -2.343054 0.569957 -1.150092 14 1 0 -1.247920 0.534751 -1.101740 15 1 0 -2.698068 0.069492 -2.057493 16 7 0 -2.840518 -0.254821 0.035155 17 1 0 -3.099890 2.218981 -1.851230 18 8 0 -2.832672 1.856367 -0.996612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089029 0.000000 3 H 1.090493 1.794229 0.000000 4 H 1.091172 1.787346 1.787944 0.000000 5 C 2.466799 2.706938 2.664258 3.409073 0.000000 6 H 2.690195 2.471675 3.008063 3.690874 1.088540 7 H 3.411808 3.700549 3.658147 4.232291 1.091541 8 H 2.674779 3.046538 2.406918 3.657897 1.090504 9 C 2.469479 3.406900 2.713394 2.662494 2.468977 10 H 3.415863 4.231983 3.697651 3.668934 2.685589 11 H 2.698987 3.670905 3.079041 2.428617 3.414038 12 H 2.683124 3.688853 2.467551 2.980163 2.699307 13 C 2.474311 2.665220 3.418461 2.707096 2.485955 14 H 2.657709 2.979549 3.654498 2.424568 3.405789 15 H 3.406165 3.666528 4.223821 3.681529 2.696096 16 N 1.511506 2.125745 2.125837 2.129140 1.508224 17 H 3.745169 3.337495 4.698876 4.119753 3.379789 18 O 2.792640 2.402797 3.768881 3.184917 2.822559 6 7 8 9 10 6 H 0.000000 7 H 1.789405 0.000000 8 H 1.792634 1.787092 0.000000 9 C 3.404825 2.676346 2.701963 0.000000 10 H 3.668273 2.428641 3.040681 1.091466 0.000000 11 H 4.226979 3.671324 3.696705 1.091421 1.789383 12 H 3.692970 3.024473 2.472425 1.090426 1.786171 13 C 2.685306 2.718246 3.426904 2.462191 2.695359 14 H 3.673223 3.691817 4.214340 2.628730 3.000356 15 H 3.028800 2.467251 3.686776 2.642098 2.407444 16 N 2.120149 2.128685 2.123469 1.506509 2.130808 17 H 2.933849 3.518342 4.427325 4.327584 4.420098 18 O 2.447092 3.214945 3.797950 3.663771 3.960474 11 12 13 14 15 11 H 0.000000 12 H 1.785714 0.000000 13 C 2.669194 3.410589 0.000000 14 H 2.364131 3.616705 1.096767 0.000000 15 H 2.968708 3.645679 1.095389 1.798016 0.000000 16 N 2.130255 2.123599 1.527265 2.110052 2.122415 17 H 4.612787 5.189153 1.945167 2.613075 2.196430 18 O 3.931854 4.461721 1.384967 2.066195 2.082428 16 17 18 16 N 0.000000 17 H 3.121765 0.000000 18 O 2.349833 0.966057 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.441038 1.244215 0.851716 2 1 0 0.457801 1.830746 0.667179 3 1 0 -1.334544 1.810762 0.587430 4 1 0 -0.484608 0.943418 1.899704 5 6 0 -0.393384 0.394606 -1.463666 6 1 0 0.492503 0.996214 -1.659090 7 1 0 -0.379247 -0.510500 -2.073620 8 1 0 -1.299863 0.966016 -1.666114 9 6 0 -1.577422 -0.875494 0.291540 10 1 0 -1.537193 -1.761902 -0.344040 11 1 0 -1.551398 -1.166193 1.343213 12 1 0 -2.487964 -0.312066 0.085402 13 6 0 0.882655 -0.777273 0.319139 14 1 0 0.809085 -1.040552 1.381292 15 1 0 0.868492 -1.682801 -0.297055 16 7 0 -0.389735 0.001739 -0.007513 17 1 0 2.681979 -0.444386 -0.340630 18 8 0 1.958529 0.055343 0.059569 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5708681 2.7189302 2.7128761 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 285.7251024800 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 150 RedAO= T NBF= 150 NBsUse= 150 1.00D-06 NBFU= 150 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.393629170 A.U. after 10 cycles Convg = 0.5374D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000274778 0.000397536 0.000496179 2 1 -0.000030487 -0.000569456 -0.000000308 3 1 0.000153362 0.000300092 -0.000305679 4 1 -0.000451679 0.000010961 -0.000025577 5 6 -0.000614335 0.000187350 -0.000174685 6 1 0.000010853 -0.000411329 0.000075915 7 1 0.000229132 0.000119055 0.000397300 8 1 0.000024042 0.000290656 -0.000410594 9 6 0.000211304 0.000141667 -0.000287524 10 1 0.000099737 0.000110275 0.000560267 11 1 -0.000570997 -0.000095012 0.000156147 12 1 0.000187147 0.000085555 -0.000350753 13 6 0.000046474 0.002384775 -0.000919929 14 1 -0.000248341 -0.000889487 0.000068621 15 1 0.000526432 -0.000659759 0.000538672 16 7 0.000114439 -0.001934289 0.000570026 17 1 -0.001143116 0.000648121 0.000195145 18 8 0.001181253 -0.000116711 -0.000583223 ------------------------------------------------------------------- Cartesian Forces: Max 0.002384775 RMS 0.000597997 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002264846 RMS 0.000390923 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 18 17 20 19 21 22 23 DE= -5.61D-05 DEPred=-5.36D-05 R= 1.05D+00 SS= 1.41D+00 RLast= 1.26D-01 DXNew= 2.1094D-01 3.7780D-01 Trust test= 1.05D+00 RLast= 1.26D-01 DXMaxT set to 2.11D-01 ITU= 1 1 0 -1 0 -1 0 1 0 1 -1 1 0 1 1 1 0 -1 -1 1 ITU= 0 1 0 Eigenvalues --- 0.00030 0.00217 0.00235 0.00268 0.00478 Eigenvalues --- 0.04083 0.04676 0.04898 0.05294 0.05831 Eigenvalues --- 0.05850 0.05877 0.05881 0.05906 0.06098 Eigenvalues --- 0.07141 0.10752 0.14583 0.14795 0.15131 Eigenvalues --- 0.15878 0.15970 0.15993 0.16005 0.16007 Eigenvalues --- 0.16019 0.16022 0.16144 0.16287 0.17893 Eigenvalues --- 0.22455 0.27374 0.28524 0.28773 0.31958 Eigenvalues --- 0.32651 0.37154 0.37186 0.37229 0.37230 Eigenvalues --- 0.37231 0.37232 0.37239 0.37264 0.37319 Eigenvalues --- 0.37542 0.45327 0.54239 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 RFO step: Lambda=-4.57546986D-05. DidBck=F Rises=F RFO-DIIS coefs: 5.46613 -2.38336 -2.08276 Maximum step size ( 0.211) exceeded in Quadratic search. -- Step size scaled by 0.154 Iteration 1 RMS(Cart)= 0.01199340 RMS(Int)= 0.00270343 Iteration 2 RMS(Cart)= 0.00172291 RMS(Int)= 0.00002195 Iteration 3 RMS(Cart)= 0.00003013 RMS(Int)= 0.00000162 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000162 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05797 -0.00042 -0.00038 -0.00028 -0.00066 2.05731 R2 2.06073 -0.00045 -0.00040 -0.00031 -0.00072 2.06002 R3 2.06202 -0.00045 -0.00028 -0.00028 -0.00056 2.06146 R4 2.85633 0.00037 0.00071 0.00054 0.00125 2.85758 R5 2.05704 -0.00039 -0.00027 -0.00018 -0.00045 2.05659 R6 2.06271 -0.00046 -0.00024 -0.00026 -0.00050 2.06221 R7 2.06075 -0.00048 -0.00049 -0.00043 -0.00091 2.05984 R8 2.85013 0.00035 0.00069 0.00065 0.00134 2.85147 R9 2.06257 -0.00055 -0.00051 -0.00046 -0.00097 2.06160 R10 2.06249 -0.00058 -0.00051 -0.00046 -0.00097 2.06151 R11 2.06061 -0.00038 -0.00037 -0.00037 -0.00074 2.05987 R12 2.84689 -0.00026 0.00073 0.00056 0.00129 2.84818 R13 2.07259 -0.00022 -0.00082 -0.00072 -0.00154 2.07105 R14 2.06998 -0.00031 -0.00099 -0.00078 -0.00177 2.06821 R15 2.88611 0.00122 0.00094 0.00018 0.00112 2.88723 R16 2.61721 0.00033 0.00002 -0.00185 -0.00183 2.61538 R17 1.82558 0.00039 0.00016 0.00066 0.00081 1.82640 A1 1.93412 -0.00007 -0.00041 -0.00036 -0.00077 1.93335 A2 1.92215 -0.00006 -0.00025 -0.00065 -0.00090 1.92125 A3 1.89482 0.00011 0.00080 0.00076 0.00156 1.89638 A4 1.92119 0.00000 -0.00051 -0.00050 -0.00101 1.92017 A5 1.89347 0.00010 0.00033 0.00082 0.00115 1.89462 A6 1.89728 -0.00008 0.00007 -0.00002 0.00006 1.89734 A7 1.92561 0.00003 0.00016 0.00009 0.00026 1.92587 A8 1.93218 -0.00016 -0.00059 -0.00065 -0.00123 1.93095 A9 1.89159 0.00019 0.00014 0.00057 0.00071 1.89231 A10 1.91933 -0.00004 -0.00032 -0.00024 -0.00056 1.91877 A11 1.90021 -0.00018 0.00007 -0.00031 -0.00023 1.89997 A12 1.89414 0.00016 0.00055 0.00056 0.00111 1.89525 A13 1.92189 0.00002 0.00036 0.00025 0.00061 1.92250 A14 1.91806 -0.00016 -0.00042 -0.00043 -0.00085 1.91721 A15 1.90524 0.00008 -0.00026 -0.00007 -0.00033 1.90491 A16 1.91739 -0.00015 -0.00023 -0.00013 -0.00036 1.91703 A17 1.90453 0.00006 0.00006 0.00009 0.00015 1.90468 A18 1.89644 0.00015 0.00050 0.00028 0.00078 1.89722 A19 1.92354 0.00011 -0.00071 -0.00016 -0.00087 1.92267 A20 1.84802 -0.00081 -0.00020 -0.00129 -0.00150 1.84653 A21 1.95835 0.00075 -0.00202 -0.00094 -0.00296 1.95539 A22 1.86562 -0.00067 0.00004 -0.00075 -0.00072 1.86491 A23 1.98405 0.00082 -0.00087 0.00136 0.00049 1.98454 A24 1.87596 -0.00042 0.00408 0.00165 0.00573 1.88169 A25 1.91201 0.00018 0.00017 0.00053 0.00070 1.91271 A26 1.91670 -0.00003 -0.00053 0.00013 -0.00040 1.91631 A27 1.90284 -0.00019 -0.00047 -0.00087 -0.00134 1.90151 A28 1.91923 -0.00003 -0.00015 0.00029 0.00014 1.91937 A29 1.91918 -0.00014 -0.00005 -0.00056 -0.00061 1.91857 A30 1.89372 0.00020 0.00102 0.00047 0.00149 1.89520 A31 4.32175 -0.00226 -0.01101 -0.01662 -0.02762 4.29413 A32 3.61338 0.00015 0.10859 0.10033 0.20891 3.82230 D1 -1.09594 0.00002 0.00100 -0.00347 -0.00246 -1.09840 D2 3.07766 -0.00003 0.00141 -0.00424 -0.00283 3.07483 D3 1.00498 -0.00015 0.00076 -0.00437 -0.00360 1.00138 D4 1.00725 0.00007 0.00117 -0.00298 -0.00180 1.00545 D5 -1.10234 0.00001 0.00158 -0.00375 -0.00217 -1.10451 D6 3.10817 -0.00010 0.00093 -0.00387 -0.00294 3.10522 D7 3.09628 0.00007 0.00079 -0.00311 -0.00232 3.09396 D8 0.98669 0.00001 0.00120 -0.00388 -0.00269 0.98400 D9 -1.08599 -0.00010 0.00055 -0.00401 -0.00346 -1.08945 D10 1.06900 -0.00010 0.00050 0.00134 0.00184 1.07085 D11 -3.10612 -0.00004 -0.00013 0.00202 0.00188 -3.10424 D12 -1.02193 0.00011 0.00100 0.00243 0.00343 -1.01851 D13 -3.11922 -0.00005 0.00083 0.00161 0.00243 -3.11679 D14 -1.01116 0.00000 0.00019 0.00228 0.00247 -1.00869 D15 1.07303 0.00015 0.00132 0.00269 0.00402 1.07704 D16 -1.03035 -0.00011 0.00081 0.00146 0.00227 -1.02808 D17 1.07771 -0.00005 0.00017 0.00214 0.00231 1.08002 D18 -3.12129 0.00010 0.00131 0.00255 0.00385 -3.11743 D19 3.12789 0.00005 0.00074 0.00269 0.00344 3.13133 D20 1.02266 -0.00014 0.00096 0.00178 0.00273 1.02539 D21 -1.07701 -0.00008 0.00048 0.00200 0.00248 -1.07453 D22 -1.05415 0.00016 0.00106 0.00302 0.00408 -1.05007 D23 3.12380 -0.00003 0.00127 0.00210 0.00337 3.12718 D24 1.02414 0.00003 0.00079 0.00232 0.00311 1.02726 D25 1.03626 0.00010 0.00111 0.00309 0.00420 1.04045 D26 -1.06898 -0.00009 0.00133 0.00217 0.00349 -1.06548 D27 3.11455 -0.00003 0.00084 0.00239 0.00323 3.11778 D28 1.05979 0.00026 -0.00247 -0.00190 -0.00438 1.05542 D29 -3.12689 0.00028 -0.00258 -0.00214 -0.00471 -3.13161 D30 -1.02720 0.00029 -0.00216 -0.00183 -0.00399 -1.03119 D31 3.11060 -0.00034 -0.00336 -0.00308 -0.00645 3.10416 D32 -1.07608 -0.00031 -0.00347 -0.00331 -0.00679 -1.08287 D33 1.02361 -0.00030 -0.00305 -0.00301 -0.00606 1.01755 D34 -1.03645 0.00002 -0.00209 -0.00096 -0.00306 -1.03951 D35 1.06005 0.00005 -0.00220 -0.00120 -0.00339 1.05665 D36 -3.12344 0.00006 -0.00178 -0.00089 -0.00267 -3.12611 Item Value Threshold Converged? Maximum Force 0.002265 0.000450 NO RMS Force 0.000391 0.000300 NO Maximum Displacement 0.082478 0.001800 NO RMS Displacement 0.012757 0.001200 NO Predicted change in Energy=-9.566838D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.335849 0.369468 1.318093 2 1 0 -2.678898 1.401767 1.361711 3 1 0 -2.727293 -0.203868 2.158573 4 1 0 -1.245462 0.336789 1.319308 5 6 0 -4.347056 -0.279398 0.042302 6 1 0 -4.708393 0.745547 0.099947 7 1 0 -4.696118 -0.753623 -0.876474 8 1 0 -4.680564 -0.853483 0.906793 9 6 0 -2.299983 -1.654959 -0.096990 10 1 0 -2.677149 -2.097591 -1.020030 11 1 0 -1.209832 -1.618904 -0.115549 12 1 0 -2.636213 -2.240612 0.758660 13 6 0 -2.337503 0.574131 -1.147580 14 1 0 -1.243411 0.539358 -1.094020 15 1 0 -2.686808 0.073284 -2.055852 16 7 0 -2.838365 -0.253411 0.035070 17 1 0 -3.143535 2.187006 -1.851852 18 8 0 -2.823962 1.861368 -0.999836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088681 0.000000 3 H 1.090114 1.793152 0.000000 4 H 1.090876 1.786257 1.786756 0.000000 5 C 2.468527 2.711072 2.666072 3.410325 0.000000 6 H 2.693378 2.478210 3.010662 3.694024 1.088302 7 H 3.412965 3.704639 3.659236 4.232904 1.091275 8 H 2.676279 3.049553 2.409195 3.658803 1.090021 9 C 2.470233 3.408073 2.715847 2.661762 2.470238 10 H 3.416092 4.232989 3.700300 3.667211 2.687557 11 H 2.697566 3.669456 3.078416 2.425864 3.414874 12 H 2.686206 3.692210 2.473131 2.981864 2.699353 13 C 2.474153 2.664221 3.418752 2.708214 2.486491 14 H 2.653407 2.972370 3.651527 2.421815 3.405025 15 H 3.405056 3.666698 4.223723 3.679487 2.698714 16 N 1.512167 2.127210 2.126983 2.129541 1.508931 17 H 3.742239 3.340580 4.687541 4.133066 3.334581 18 O 2.799431 2.410224 3.774929 3.192872 2.826437 6 7 8 9 10 6 H 0.000000 7 H 1.789150 0.000000 8 H 1.791277 1.786128 0.000000 9 C 3.406120 2.676090 2.705015 0.000000 10 H 3.669297 2.429628 3.045344 1.090953 0.000000 11 H 4.228120 3.671772 3.698247 1.090906 1.788923 12 H 3.693911 3.021259 2.474962 1.090036 1.784900 13 C 2.684554 2.720201 3.427604 2.464547 2.696243 14 H 3.670718 3.693279 4.213938 2.631623 3.002429 15 H 3.030877 2.472252 3.689339 2.640757 2.405352 16 N 2.121116 2.128936 2.124543 1.507193 2.130780 17 H 2.887231 3.465425 4.383737 4.307181 4.389443 18 O 2.450645 3.218441 3.801660 3.668002 3.961732 11 12 13 14 15 11 H 0.000000 12 H 1.784749 0.000000 13 C 2.673225 3.412588 0.000000 14 H 2.369942 3.619469 1.095953 0.000000 15 H 2.968120 3.643920 1.094450 1.796035 0.000000 16 N 2.130582 2.124480 1.527859 2.108840 2.121711 17 H 4.608568 5.164876 1.935730 2.626694 2.172104 18 O 3.936962 4.466967 1.383997 2.062698 2.081160 16 17 18 16 N 0.000000 17 H 3.099877 0.000000 18 O 2.354470 0.966487 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.446523 1.433937 0.466880 2 1 0 0.452710 1.947606 0.131094 3 1 0 -1.338034 1.902577 0.049824 4 1 0 -0.496504 1.440006 1.556593 5 6 0 -0.388016 -0.034301 -1.516673 6 1 0 0.498518 0.488005 -1.871152 7 1 0 -0.372694 -1.074503 -1.846258 8 1 0 -1.292470 0.456300 -1.876423 9 6 0 -1.578336 -0.761055 0.522209 10 1 0 -1.532553 -1.790815 0.164890 11 1 0 -1.558298 -0.740421 1.612736 12 1 0 -2.488851 -0.283719 0.159869 13 6 0 0.883754 -0.651235 0.528964 14 1 0 0.807453 -0.599782 1.621046 15 1 0 0.870636 -1.694570 0.198658 16 7 0 -0.390035 -0.000578 -0.008120 17 1 0 2.653817 -0.536801 -0.246170 18 8 0 1.962655 0.070761 0.049231 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5672903 2.7142740 2.7107759 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 285.6478054839 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 150 RedAO= T NBF= 150 NBsUse= 150 1.00D-06 NBFU= 150 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.393694178 A.U. after 13 cycles Convg = 0.2272D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000213419 0.000185799 0.000166833 2 1 -0.000263631 -0.000267111 -0.000059962 3 1 -0.000047832 0.000092304 -0.000188015 4 1 -0.000213043 -0.000015064 -0.000131320 5 6 -0.000051767 0.000176860 -0.000199141 6 1 0.000114457 -0.000186063 0.000115657 7 1 0.000256930 0.000014371 0.000201774 8 1 0.000049281 0.000103274 -0.000130432 9 6 -0.000089532 0.000684484 -0.000187988 10 1 -0.000014786 0.000033630 0.000209920 11 1 -0.000221765 -0.000039279 0.000051130 12 1 0.000090933 0.000061799 -0.000070030 13 6 0.000666503 0.001707882 -0.000210680 14 1 0.000122992 -0.000804263 0.000135860 15 1 0.000354070 -0.000858954 0.000176515 16 7 -0.000520582 -0.002498761 0.001435444 17 1 -0.001457990 0.001782363 0.001208368 18 8 0.001012342 -0.000173272 -0.002523931 ------------------------------------------------------------------- Cartesian Forces: Max 0.002523931 RMS 0.000732879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004431808 RMS 0.000593487 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 18 17 20 19 21 22 23 24 DE= -6.50D-05 DEPred=-9.57D-05 R= 6.80D-01 SS= 1.41D+00 RLast= 2.12D-01 DXNew= 3.5476D-01 6.3601D-01 Trust test= 6.80D-01 RLast= 2.12D-01 DXMaxT set to 3.55D-01 ITU= 1 1 1 0 -1 0 -1 0 1 0 1 -1 1 0 1 1 1 0 -1 -1 ITU= 1 0 1 0 Eigenvalues --- 0.00134 0.00215 0.00232 0.00269 0.00470 Eigenvalues --- 0.04089 0.04607 0.04888 0.05137 0.05828 Eigenvalues --- 0.05846 0.05863 0.05874 0.05899 0.06076 Eigenvalues --- 0.07099 0.10218 0.14582 0.14741 0.15251 Eigenvalues --- 0.15795 0.15963 0.15988 0.15999 0.16005 Eigenvalues --- 0.16017 0.16056 0.16117 0.16763 0.17736 Eigenvalues --- 0.22422 0.27441 0.28571 0.29173 0.32615 Eigenvalues --- 0.34331 0.37083 0.37174 0.37230 0.37230 Eigenvalues --- 0.37233 0.37236 0.37237 0.37267 0.37271 Eigenvalues --- 0.38056 0.44227 0.51082 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 RFO step: Lambda=-6.67972922D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.25626 -3.52336 5.25835 -1.99124 Iteration 1 RMS(Cart)= 0.01326550 RMS(Int)= 0.00032907 Iteration 2 RMS(Cart)= 0.00056848 RMS(Int)= 0.00000550 Iteration 3 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000545 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05731 -0.00016 -0.00049 -0.00175 -0.00224 2.05507 R2 2.06002 -0.00018 -0.00034 -0.00196 -0.00230 2.05772 R3 2.06146 -0.00021 -0.00034 -0.00161 -0.00195 2.05950 R4 2.85758 -0.00013 0.00129 0.00157 0.00286 2.86044 R5 2.05659 -0.00021 -0.00037 -0.00161 -0.00198 2.05461 R6 2.06221 -0.00026 -0.00050 -0.00160 -0.00210 2.06011 R7 2.05984 -0.00017 -0.00030 -0.00197 -0.00227 2.05757 R8 2.85147 -0.00037 0.00133 0.00040 0.00173 2.85320 R9 2.06160 -0.00019 -0.00031 -0.00204 -0.00235 2.05925 R10 2.06151 -0.00022 -0.00031 -0.00221 -0.00251 2.05900 R11 2.05987 -0.00012 -0.00019 -0.00138 -0.00157 2.05830 R12 2.84818 -0.00077 0.00061 -0.00126 -0.00065 2.84753 R13 2.07105 0.00015 0.00022 -0.00145 -0.00123 2.06982 R14 2.06821 0.00013 0.00008 -0.00179 -0.00171 2.06650 R15 2.88723 0.00190 0.00023 0.00450 0.00473 2.89196 R16 2.61538 0.00152 0.00189 -0.00486 -0.00297 2.61240 R17 1.82640 0.00002 0.00153 -0.00008 0.00145 1.82785 A1 1.93335 0.00005 -0.00044 -0.00020 -0.00064 1.93271 A2 1.92125 0.00006 -0.00080 0.00046 -0.00035 1.92090 A3 1.89638 -0.00003 0.00180 0.00151 0.00331 1.89968 A4 1.92017 0.00015 -0.00025 0.00059 0.00034 1.92051 A5 1.89462 -0.00008 -0.00075 -0.00145 -0.00220 1.89243 A6 1.89734 -0.00016 0.00049 -0.00094 -0.00045 1.89689 A7 1.92587 0.00018 -0.00126 0.00209 0.00083 1.92670 A8 1.93095 -0.00002 0.00018 -0.00091 -0.00074 1.93021 A9 1.89231 -0.00002 0.00209 -0.00169 0.00040 1.89271 A10 1.91877 0.00007 -0.00069 -0.00049 -0.00117 1.91759 A11 1.89997 -0.00026 -0.00021 -0.00009 -0.00030 1.89968 A12 1.89525 0.00003 -0.00006 0.00107 0.00101 1.89625 A13 1.92250 0.00002 -0.00038 0.00175 0.00137 1.92387 A14 1.91721 -0.00003 -0.00066 -0.00108 -0.00174 1.91547 A15 1.90491 0.00001 0.00039 0.00005 0.00044 1.90535 A16 1.91703 -0.00005 -0.00088 -0.00172 -0.00260 1.91443 A17 1.90468 0.00004 0.00091 0.00075 0.00166 1.90635 A18 1.89722 0.00000 0.00066 0.00024 0.00090 1.89812 A19 1.92267 0.00014 0.00025 -0.00668 -0.00646 1.91621 A20 1.84653 -0.00086 0.00209 -0.00675 -0.00468 1.84185 A21 1.95539 0.00054 0.00295 0.00618 0.00912 1.96451 A22 1.86491 -0.00076 0.00034 -0.00377 -0.00344 1.86147 A23 1.98454 0.00067 -0.00197 0.00742 0.00546 1.99000 A24 1.88169 0.00008 -0.00360 0.00228 -0.00132 1.88037 A25 1.91271 0.00008 0.00055 -0.00028 0.00026 1.91297 A26 1.91631 0.00004 0.00063 -0.00116 -0.00053 1.91578 A27 1.90151 -0.00015 0.00023 -0.00316 -0.00293 1.89858 A28 1.91937 -0.00002 0.00031 0.00134 0.00165 1.92102 A29 1.91857 -0.00001 -0.00147 -0.00034 -0.00181 1.91676 A30 1.89520 0.00006 -0.00026 0.00358 0.00332 1.89853 A31 4.29413 -0.00443 0.02019 -0.02466 -0.00447 4.28966 A32 3.82230 -0.00054 -0.21147 0.07014 -0.14134 3.68096 D1 -1.09840 0.00001 0.00925 -0.00609 0.00316 -1.09524 D2 3.07483 -0.00004 0.00812 -0.00683 0.00129 3.07612 D3 1.00138 -0.00005 0.00793 -0.00861 -0.00068 1.00070 D4 1.00545 0.00000 0.00934 -0.00630 0.00304 1.00848 D5 -1.10451 -0.00004 0.00821 -0.00704 0.00117 -1.10334 D6 3.10522 -0.00005 0.00802 -0.00882 -0.00081 3.10442 D7 3.09396 0.00004 0.00889 -0.00697 0.00192 3.09587 D8 0.98400 -0.00001 0.00776 -0.00772 0.00004 0.98404 D9 -1.08945 -0.00002 0.00757 -0.00949 -0.00193 -1.09138 D10 1.07085 -0.00010 -0.00343 0.00340 -0.00003 1.07081 D11 -3.10424 -0.00002 -0.00211 0.00263 0.00052 -3.10372 D12 -1.01851 0.00003 -0.00315 0.00767 0.00452 -1.01399 D13 -3.11679 -0.00005 -0.00384 0.00488 0.00103 -3.11575 D14 -1.00869 0.00004 -0.00252 0.00411 0.00159 -1.00710 D15 1.07704 0.00009 -0.00356 0.00915 0.00559 1.08263 D16 -1.02808 -0.00009 -0.00483 0.00487 0.00003 -1.02805 D17 1.08002 -0.00001 -0.00351 0.00410 0.00059 1.08061 D18 -3.11743 0.00005 -0.00455 0.00914 0.00459 -3.11285 D19 3.13133 0.00002 0.00120 -0.02066 -0.01946 3.11187 D20 1.02539 -0.00008 -0.00008 -0.02041 -0.02049 1.00490 D21 -1.07453 -0.00010 0.00169 -0.02302 -0.02133 -1.09586 D22 -1.05007 0.00008 0.00152 -0.01803 -0.01651 -1.06658 D23 3.12718 -0.00002 0.00024 -0.01779 -0.01754 3.10963 D24 1.02726 -0.00003 0.00201 -0.02040 -0.01839 1.00887 D25 1.04045 0.00004 0.00138 -0.01952 -0.01814 1.02231 D26 -1.06548 -0.00006 0.00010 -0.01928 -0.01918 -1.08466 D27 3.11778 -0.00007 0.00187 -0.02188 -0.02002 3.09776 D28 1.05542 0.00027 0.00905 -0.02759 -0.01855 1.03687 D29 -3.13161 0.00027 0.00897 -0.03009 -0.02112 3.13045 D30 -1.03119 0.00027 0.00831 -0.02645 -0.01814 -1.04933 D31 3.10416 -0.00035 0.01052 -0.04034 -0.02981 3.07435 D32 -1.08287 -0.00035 0.01045 -0.04285 -0.03238 -1.11525 D33 1.01755 -0.00035 0.00979 -0.03920 -0.02941 0.98815 D34 -1.03951 0.00005 0.00636 -0.03237 -0.02602 -1.06553 D35 1.05665 0.00005 0.00628 -0.03487 -0.02860 1.02806 D36 -3.12611 0.00005 0.00562 -0.03123 -0.02562 3.13145 Item Value Threshold Converged? Maximum Force 0.004432 0.000450 NO RMS Force 0.000593 0.000300 NO Maximum Displacement 0.053996 0.001800 NO RMS Displacement 0.013176 0.001200 NO Predicted change in Energy=-2.376060D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.333197 0.366450 1.319346 2 1 0 -2.673166 1.398331 1.367191 3 1 0 -2.725540 -0.207977 2.157079 4 1 0 -1.243920 0.331338 1.320053 5 6 0 -4.347256 -0.276020 0.040538 6 1 0 -4.705052 0.749088 0.097636 7 1 0 -4.696437 -0.749659 -0.877172 8 1 0 -4.684328 -0.847926 0.903577 9 6 0 -2.301862 -1.657626 -0.097217 10 1 0 -2.694873 -2.106432 -1.009127 11 1 0 -1.213382 -1.624005 -0.132658 12 1 0 -2.623144 -2.238004 0.766672 13 6 0 -2.334440 0.577366 -1.146480 14 1 0 -1.241587 0.554898 -1.076782 15 1 0 -2.658235 0.061025 -2.054441 16 7 0 -2.837561 -0.255414 0.034772 17 1 0 -3.154073 2.203859 -1.859447 18 8 0 -2.848342 1.853578 -1.011263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087496 0.000000 3 H 1.088897 1.790780 0.000000 4 H 1.089843 1.784220 1.785125 0.000000 5 C 2.470739 2.714044 2.667271 3.411266 0.000000 6 H 2.695308 2.482307 3.012598 3.694354 1.087255 7 H 3.413985 3.707378 3.658488 4.232756 1.090163 8 H 2.678692 3.050472 2.411981 3.660673 1.088820 9 C 2.470731 3.408992 2.713454 2.661554 2.472134 10 H 3.415807 4.234468 3.691874 3.670568 2.680033 11 H 2.706328 3.676279 3.087823 2.436117 3.415879 12 H 2.678189 3.685927 2.462666 2.968166 2.710944 13 C 2.474829 2.665944 3.418073 2.708052 2.487711 14 H 2.639801 2.955300 3.638949 2.407239 3.403529 15 H 3.403141 3.673714 4.220639 3.668864 2.712071 16 N 1.513680 2.130079 2.125791 2.129770 1.509846 17 H 3.762264 3.360259 4.704580 4.155026 3.344163 18 O 2.812234 2.427958 3.781994 3.213474 2.808597 6 7 8 9 10 6 H 0.000000 7 H 1.787895 0.000000 8 H 1.788973 1.783500 0.000000 9 C 3.406693 2.677073 2.708015 0.000000 10 H 3.663296 2.421674 3.033185 1.089709 0.000000 11 H 4.228045 3.667486 3.704531 1.089576 1.787665 12 H 3.701982 3.035776 2.489888 1.089204 1.782111 13 C 2.682744 2.722600 3.428726 2.469251 2.711374 14 H 3.662315 3.698337 4.212149 2.641778 3.033034 15 H 3.048660 2.489465 3.698799 2.628971 2.406636 16 N 2.121437 2.128694 2.125192 1.506849 2.129872 17 H 2.889995 3.473762 4.391967 4.329294 4.417298 18 O 2.428359 3.195353 3.786236 3.669151 3.962983 11 12 13 14 15 11 H 0.000000 12 H 1.781353 0.000000 13 C 2.670325 3.416110 0.000000 14 H 2.374823 3.620403 1.095303 0.000000 15 H 2.936014 3.639429 1.093547 1.790703 0.000000 16 N 2.130501 2.124222 1.530362 2.106962 2.120637 17 H 4.626081 5.187344 1.955915 2.643717 2.208080 18 O 3.941906 4.466857 1.382424 2.067008 2.082692 16 17 18 16 N 0.000000 17 H 3.120299 0.000000 18 O 2.354177 0.967256 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.461258 1.489086 0.237209 2 1 0 0.436505 1.953500 -0.164025 3 1 0 -1.350263 1.877894 -0.256951 4 1 0 -0.524447 1.663710 1.311113 5 6 0 -0.368024 -0.271495 -1.493749 6 1 0 0.519936 0.194654 -1.913696 7 1 0 -0.344303 -1.349193 -1.656410 8 1 0 -1.268317 0.150083 -1.937905 9 6 0 -1.581964 -0.679171 0.620866 10 1 0 -1.537778 -1.747896 0.412685 11 1 0 -1.567506 -0.503879 1.696152 12 1 0 -2.490593 -0.258056 0.192590 13 6 0 0.883809 -0.549278 0.638024 14 1 0 0.799242 -0.308334 1.703146 15 1 0 0.864535 -1.634052 0.501136 16 7 0 -0.391323 -0.002937 -0.008162 17 1 0 2.677753 -0.550024 -0.141311 18 8 0 1.961140 0.074662 0.037063 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5675664 2.7110210 2.7088538 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 285.5778969456 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 150 RedAO= T NBF= 150 NBsUse= 150 1.00D-06 NBFU= 150 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.393681492 A.U. after 12 cycles Convg = 0.8545D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000242706 -0.000841171 -0.000549149 2 1 -0.000626458 0.000514692 -0.000484810 3 1 -0.000275202 -0.000225861 0.000584549 4 1 0.000439786 -0.000147790 -0.000108723 5 6 0.000887184 -0.000080070 -0.000058497 6 1 -0.000062794 0.000334418 0.000053890 7 1 -0.000000760 -0.000136881 -0.000461288 8 1 0.000006510 -0.000456711 0.000552836 9 6 -0.000542378 0.001119977 -0.000088629 10 1 -0.000098237 -0.000152796 -0.000542828 11 1 0.000698624 0.000240303 -0.000090111 12 1 -0.000267825 -0.000087537 0.000473347 13 6 -0.000546789 0.000446302 -0.001490959 14 1 0.000640114 0.000245970 0.000197255 15 1 -0.000405412 -0.000584545 -0.000666553 16 7 -0.000850503 -0.000430830 0.001794468 17 1 -0.000287912 -0.001386687 0.000813918 18 8 0.001534758 0.001629217 0.000071285 ------------------------------------------------------------------- Cartesian Forces: Max 0.001794468 RMS 0.000653362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001123889 RMS 0.000408289 Search for a local minimum. Step number 25 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 18 17 20 19 21 22 23 24 25 DE= 1.27D-05 DEPred=-2.38D-05 R=-5.34D-01 Trust test=-5.34D-01 RLast= 1.73D-01 DXMaxT set to 1.77D-01 ITU= -1 1 1 1 0 -1 0 -1 0 1 0 1 -1 1 0 1 1 1 0 -1 ITU= -1 1 0 1 0 Eigenvalues --- 0.00042 0.00217 0.00238 0.00278 0.00576 Eigenvalues --- 0.04292 0.04733 0.04921 0.05511 0.05819 Eigenvalues --- 0.05835 0.05855 0.05881 0.05893 0.06071 Eigenvalues --- 0.07077 0.12754 0.14389 0.14609 0.15520 Eigenvalues --- 0.15771 0.15966 0.15999 0.16003 0.16005 Eigenvalues --- 0.16031 0.16051 0.16185 0.16442 0.17928 Eigenvalues --- 0.24886 0.27342 0.28542 0.29222 0.32374 Eigenvalues --- 0.35562 0.37095 0.37164 0.37229 0.37232 Eigenvalues --- 0.37233 0.37235 0.37241 0.37269 0.37312 Eigenvalues --- 0.37905 0.44270 0.55229 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-3.45580103D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.67343 1.53068 -4.73829 4.35398 -0.81980 Iteration 1 RMS(Cart)= 0.00574779 RMS(Int)= 0.00004058 Iteration 2 RMS(Cart)= 0.00003336 RMS(Int)= 0.00000409 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000409 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05507 0.00091 0.00039 0.00066 0.00105 2.05612 R2 2.05772 0.00067 0.00051 0.00022 0.00073 2.05844 R3 2.05950 0.00044 0.00033 0.00046 0.00079 2.06030 R4 2.86044 -0.00074 -0.00002 -0.00114 -0.00116 2.85928 R5 2.05461 0.00034 0.00041 -0.00004 0.00037 2.05499 R6 2.06011 0.00045 0.00025 0.00035 0.00060 2.06071 R7 2.05757 0.00068 0.00047 0.00024 0.00071 2.05828 R8 2.85320 -0.00083 0.00049 -0.00318 -0.00269 2.85051 R9 2.05925 0.00055 0.00048 0.00019 0.00067 2.05992 R10 2.05900 0.00071 0.00053 0.00025 0.00079 2.05978 R11 2.05830 0.00050 0.00028 0.00042 0.00070 2.05900 R12 2.84753 -0.00110 0.00065 -0.00320 -0.00255 2.84498 R13 2.06982 0.00065 0.00046 0.00059 0.00106 2.07088 R14 2.06650 0.00095 0.00058 0.00088 0.00146 2.06797 R15 2.89196 0.00110 -0.00193 0.00482 0.00288 2.89485 R16 2.61240 -0.00038 0.00039 0.00055 0.00093 2.61333 R17 1.82785 -0.00112 0.00115 -0.00356 -0.00242 1.82543 A1 1.93271 0.00019 -0.00015 0.00094 0.00079 1.93350 A2 1.92090 0.00031 -0.00093 0.00207 0.00115 1.92205 A3 1.89968 -0.00073 0.00034 -0.00090 -0.00057 1.89911 A4 1.92051 0.00003 -0.00040 0.00158 0.00118 1.92170 A5 1.89243 0.00033 0.00077 -0.00249 -0.00172 1.89070 A6 1.89689 -0.00015 0.00042 -0.00135 -0.00093 1.89596 A7 1.92670 0.00009 -0.00119 0.00303 0.00184 1.92854 A8 1.93021 0.00015 0.00016 0.00104 0.00120 1.93141 A9 1.89271 0.00002 0.00181 -0.00392 -0.00211 1.89060 A10 1.91759 0.00020 -0.00010 0.00090 0.00080 1.91839 A11 1.89968 -0.00018 -0.00042 -0.00072 -0.00113 1.89854 A12 1.89625 -0.00029 -0.00023 -0.00049 -0.00072 1.89553 A13 1.92387 0.00006 -0.00073 0.00158 0.00085 1.92471 A14 1.91547 0.00017 -0.00001 0.00178 0.00178 1.91724 A15 1.90535 0.00006 0.00026 -0.00199 -0.00173 1.90361 A16 1.91443 0.00026 0.00028 0.00105 0.00132 1.91576 A17 1.90635 -0.00029 0.00015 -0.00121 -0.00106 1.90528 A18 1.89812 -0.00026 0.00007 -0.00128 -0.00121 1.89691 A19 1.91621 0.00021 0.00267 -0.00453 -0.00184 1.91436 A20 1.84185 0.00002 0.00183 -0.00168 0.00015 1.84200 A21 1.96451 -0.00024 -0.00030 -0.00164 -0.00195 1.96256 A22 1.86147 -0.00004 0.00055 -0.00123 -0.00066 1.86080 A23 1.99000 0.00067 -0.00110 0.00198 0.00090 1.99090 A24 1.88037 -0.00068 -0.00359 0.00716 0.00357 1.88394 A25 1.91297 -0.00017 0.00071 -0.00117 -0.00047 1.91250 A26 1.91578 0.00027 0.00116 -0.00249 -0.00133 1.91445 A27 1.89858 -0.00002 0.00059 0.00168 0.00227 1.90084 A28 1.92102 -0.00006 0.00009 -0.00171 -0.00163 1.91940 A29 1.91676 0.00034 -0.00098 0.00351 0.00253 1.91929 A30 1.89853 -0.00034 -0.00158 0.00023 -0.00134 1.89719 A31 4.28966 0.00018 0.00720 -0.02075 -0.01354 4.27612 A32 3.68096 0.00068 -0.08429 0.09864 0.01434 3.69531 D1 -1.09524 -0.00022 0.00113 -0.01186 -0.01073 -1.10596 D2 3.07612 -0.00020 -0.00016 -0.00743 -0.00759 3.06853 D3 1.00070 0.00007 0.00072 -0.00726 -0.00653 0.99417 D4 1.00848 -0.00022 0.00160 -0.01273 -0.01112 0.99736 D5 -1.10334 -0.00020 0.00032 -0.00830 -0.00798 -1.11133 D6 3.10442 0.00007 0.00120 -0.00813 -0.00693 3.09749 D7 3.09587 -0.00007 0.00181 -0.01304 -0.01123 3.08464 D8 0.98404 -0.00006 0.00052 -0.00861 -0.00809 0.97595 D9 -1.09138 0.00022 0.00140 -0.00844 -0.00704 -1.09842 D10 1.07081 -0.00008 -0.00142 0.00606 0.00464 1.07545 D11 -3.10372 0.00011 0.00052 0.00115 0.00167 -3.10205 D12 -1.01399 -0.00015 -0.00198 0.00257 0.00059 -1.01340 D13 -3.11575 -0.00006 -0.00204 0.00700 0.00496 -3.11080 D14 -1.00710 0.00012 -0.00010 0.00209 0.00199 -1.00511 D15 1.08263 -0.00013 -0.00260 0.00350 0.00091 1.08354 D16 -1.02805 -0.00010 -0.00254 0.00738 0.00484 -1.02320 D17 1.08061 0.00008 -0.00060 0.00248 0.00188 1.08248 D18 -3.11285 -0.00017 -0.00310 0.00389 0.00079 -3.11206 D19 3.11187 0.00007 0.00938 -0.01776 -0.00839 3.10349 D20 1.00490 0.00015 0.00771 -0.01364 -0.00593 0.99897 D21 -1.09586 -0.00001 0.00983 -0.01704 -0.00722 -1.10308 D22 -1.06658 0.00000 0.00872 -0.01778 -0.00905 -1.07564 D23 3.10963 0.00008 0.00705 -0.01366 -0.00660 3.10303 D24 1.00887 -0.00008 0.00917 -0.01706 -0.00788 1.00099 D25 1.02231 -0.00002 0.00919 -0.01798 -0.00880 1.01351 D26 -1.08466 0.00006 0.00752 -0.01386 -0.00634 -1.09100 D27 3.09776 -0.00010 0.00964 -0.01726 -0.00763 3.09014 D28 1.03687 -0.00003 0.01238 -0.00845 0.00394 1.04081 D29 3.13045 -0.00005 0.01302 -0.00674 0.00629 3.13675 D30 -1.04933 -0.00014 0.01156 -0.00656 0.00501 -1.04433 D31 3.07435 0.00019 0.01659 -0.01498 0.00160 3.07595 D32 -1.11525 0.00017 0.01722 -0.01327 0.00396 -1.11129 D33 0.98815 0.00009 0.01577 -0.01310 0.00267 0.99082 D34 -1.06553 0.00059 0.01361 -0.00929 0.00431 -1.06122 D35 1.02806 0.00057 0.01424 -0.00758 0.00666 1.03471 D36 3.13145 0.00048 0.01279 -0.00741 0.00537 3.13683 Item Value Threshold Converged? Maximum Force 0.001124 0.000450 NO RMS Force 0.000408 0.000300 NO Maximum Displacement 0.020588 0.001800 NO RMS Displacement 0.005740 0.001200 NO Predicted change in Energy=-6.504741D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.335686 0.365182 1.320254 2 1 0 -2.669812 1.399692 1.365057 3 1 0 -2.736435 -0.206939 2.156084 4 1 0 -1.246278 0.322298 1.324818 5 6 0 -4.346653 -0.279232 0.041559 6 1 0 -4.705029 0.745990 0.096700 7 1 0 -4.694078 -0.756379 -0.875379 8 1 0 -4.681045 -0.850301 0.906668 9 6 0 -2.301904 -1.655147 -0.096791 10 1 0 -2.701056 -2.105503 -1.005691 11 1 0 -1.213371 -1.618732 -0.139813 12 1 0 -2.617202 -2.232770 0.771604 13 6 0 -2.334114 0.577699 -1.148199 14 1 0 -1.240646 0.551270 -1.080781 15 1 0 -2.660061 0.060852 -2.056034 16 7 0 -2.838446 -0.254670 0.034801 17 1 0 -3.154015 2.211912 -1.857407 18 8 0 -2.840565 1.857649 -1.015173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088053 0.000000 3 H 1.089282 1.792045 0.000000 4 H 1.090261 1.785734 1.786523 0.000000 5 C 2.468668 2.717027 2.658805 3.408947 0.000000 6 H 2.693674 2.485591 3.004080 3.694691 1.087453 7 H 3.411850 3.710236 3.650208 4.229863 1.090481 8 H 2.673791 3.052482 2.399263 3.653418 1.089197 9 C 2.467972 3.406523 2.713221 2.654356 2.468458 10 H 3.412887 4.231763 3.688172 3.666315 2.672075 11 H 2.706899 3.673791 3.095808 2.431835 3.412421 12 H 2.670135 3.680996 2.456622 2.951923 2.709294 13 C 2.477584 2.665487 3.419913 2.713748 2.490014 14 H 2.645507 2.957103 3.645485 2.416478 3.405388 15 H 3.405460 3.673752 4.221313 3.673867 2.712959 16 N 1.513068 2.129539 2.124271 2.128858 1.508423 17 H 3.765315 3.358337 4.704606 4.163731 3.351754 18 O 2.817193 2.429892 3.785530 3.220964 2.819795 6 7 8 9 10 6 H 0.000000 7 H 1.789461 0.000000 8 H 1.790186 1.784568 0.000000 9 C 3.402632 2.671420 2.704630 0.000000 10 H 3.655432 2.410240 3.025393 1.090065 0.000000 11 H 4.223686 3.660606 3.702752 1.089991 1.788825 12 H 3.699665 3.034089 2.487752 1.089574 1.783818 13 C 2.683157 2.724633 3.430706 2.468217 2.711923 14 H 3.664195 3.698423 4.213158 2.638708 3.032636 15 H 3.047224 2.489787 3.700294 2.628985 2.407903 16 N 2.118793 2.126855 2.123700 1.505500 2.127694 17 H 2.893632 3.485244 4.398758 4.333591 4.423875 18 O 2.438908 3.207522 3.796555 3.670601 3.965618 11 12 13 14 15 11 H 0.000000 12 H 1.782826 0.000000 13 C 2.664060 3.415335 0.000000 14 H 2.365391 3.616230 1.095863 0.000000 15 H 2.930157 3.641164 1.094321 1.790634 0.000000 16 N 2.128855 2.122429 1.531886 2.108798 2.122019 17 H 4.624939 5.191827 1.961089 2.649879 2.215966 18 O 3.936907 4.469226 1.382917 2.066560 2.084335 16 17 18 16 N 0.000000 17 H 3.124750 0.000000 18 O 2.358885 0.965977 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.464170 1.335579 0.697804 2 1 0 0.434508 1.903893 0.467031 3 1 0 -1.353082 1.859556 0.348776 4 1 0 -0.530777 1.158728 1.771562 5 6 0 -0.379245 0.216815 -1.501168 6 1 0 0.506962 0.793434 -1.755534 7 1 0 -0.358392 -0.754134 -1.997122 8 1 0 -1.282673 0.757052 -1.781010 9 6 0 -1.576489 -0.844286 0.378714 10 1 0 -1.534556 -1.788146 -0.164989 11 1 0 -1.550730 -1.025797 1.453177 12 1 0 -2.487712 -0.307040 0.117542 13 6 0 0.888273 -0.722356 0.425364 14 1 0 0.806399 -0.837270 1.512106 15 1 0 0.869318 -1.706940 -0.051891 16 7 0 -0.391320 -0.000518 -0.008532 17 1 0 2.683244 -0.462779 -0.320672 18 8 0 1.965815 0.062319 0.057058 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5706333 2.7074720 2.7038573 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 285.5175794371 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 150 RedAO= T NBF= 150 NBsUse= 150 1.00D-06 NBFU= 150 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.393700682 A.U. after 13 cycles Convg = 0.6781D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000092657 -0.000427838 -0.000584367 2 1 -0.000467805 0.000211130 -0.000363601 3 1 -0.000015455 0.000013177 0.000507966 4 1 0.000177850 0.000054350 0.000024436 5 6 0.000667424 0.000299842 -0.000275636 6 1 -0.000392200 0.000176048 0.000038564 7 1 -0.000163646 0.000019214 -0.000238009 8 1 -0.000115217 -0.000258255 0.000276509 9 6 -0.000238456 0.000722194 -0.000316974 10 1 0.000112299 -0.000328919 -0.000316387 11 1 0.000420798 -0.000043408 -0.000020947 12 1 -0.000143327 -0.000179688 0.000137113 13 6 -0.000679213 0.000994655 -0.002306050 14 1 0.000226676 0.000242380 0.000433873 15 1 -0.000347455 -0.000313354 -0.000217332 16 7 -0.000355267 0.000050172 0.001443305 17 1 -0.000552016 -0.001752648 -0.000557029 18 8 0.001957666 0.000520950 0.002334565 ------------------------------------------------------------------- Cartesian Forces: Max 0.002334565 RMS 0.000696510 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002262858 RMS 0.000455542 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 -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 18 17 20 19 21 22 23 24 25 26 DE= -1.92D-05 DEPred=-6.50D-06 R= 2.95D+00 SS= 1.41D+00 RLast= 4.46D-02 DXNew= 2.9831D-01 1.3379D-01 Trust test= 2.95D+00 RLast= 4.46D-02 DXMaxT set to 1.77D-01 ITU= 1 -1 1 1 1 0 -1 0 -1 0 1 0 1 -1 1 0 1 1 1 0 ITU= -1 -1 1 0 1 0 Eigenvalues --- 0.00025 0.00216 0.00254 0.00298 0.00590 Eigenvalues --- 0.04703 0.04762 0.04974 0.05490 0.05834 Eigenvalues --- 0.05849 0.05865 0.05906 0.05922 0.06119 Eigenvalues --- 0.06592 0.10498 0.14127 0.14620 0.15635 Eigenvalues --- 0.15858 0.15924 0.15998 0.16002 0.16013 Eigenvalues --- 0.16050 0.16097 0.16278 0.16684 0.17818 Eigenvalues --- 0.23591 0.26399 0.28366 0.29225 0.31392 Eigenvalues --- 0.34499 0.37132 0.37188 0.37201 0.37231 Eigenvalues --- 0.37235 0.37237 0.37240 0.37261 0.37294 Eigenvalues --- 0.37459 0.46901 0.60293 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-4.21041310D-05. EnCoef did 100 forward-backward iterations Matrix for removal 1 Erem= -289.393573076055 Crem= 0.000D+00 DidBck=T Rises=F En-DIIS coefs: 0.49817 0.01045 0.49137 0.00000 0.00000 Point # 5 is marked for removal RFO step: Lambda=-3.84098171D-04 EMin= 2.46416185D-04 Iteration 1 RMS(Cart)= 0.02467476 RMS(Int)= 0.05952301 Iteration 2 RMS(Cart)= 0.01538207 RMS(Int)= 0.03781887 Iteration 3 RMS(Cart)= 0.01539338 RMS(Int)= 0.01614640 Iteration 4 RMS(Cart)= 0.01146547 RMS(Int)= 0.00059664 Iteration 5 RMS(Cart)= 0.00082949 RMS(Int)= 0.00002431 Iteration 6 RMS(Cart)= 0.00000213 RMS(Int)= 0.00002424 Iteration 7 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002424 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05612 0.00066 0.00057 -0.00152 -0.00094 2.05518 R2 2.05844 0.00039 0.00077 -0.00283 -0.00206 2.05638 R3 2.06030 0.00018 0.00056 -0.00191 -0.00135 2.05895 R4 2.85928 -0.00023 -0.00082 0.00439 0.00357 2.86285 R5 2.05499 0.00030 0.00078 -0.00258 -0.00179 2.05319 R6 2.06071 0.00024 0.00073 -0.00238 -0.00164 2.05907 R7 2.05828 0.00039 0.00076 -0.00345 -0.00269 2.05559 R8 2.85051 0.00000 0.00050 -0.00137 -0.00087 2.84964 R9 2.05992 0.00036 0.00082 -0.00377 -0.00295 2.05697 R10 2.05978 0.00042 0.00084 -0.00365 -0.00281 2.05697 R11 2.05900 0.00025 0.00042 -0.00219 -0.00176 2.05723 R12 2.84498 -0.00006 0.00160 -0.00340 -0.00180 2.84319 R13 2.07088 0.00025 0.00007 -0.00357 -0.00350 2.06738 R14 2.06797 0.00043 0.00011 -0.00366 -0.00356 2.06441 R15 2.89485 0.00001 -0.00377 0.01961 0.01584 2.91069 R16 2.61333 -0.00180 0.00099 -0.00809 -0.00709 2.60624 R17 1.82543 0.00002 0.00050 -0.00160 -0.00110 1.82434 A1 1.93350 0.00001 -0.00008 -0.00136 -0.00144 1.93206 A2 1.92205 0.00007 -0.00040 -0.00107 -0.00147 1.92058 A3 1.89911 -0.00056 -0.00134 0.00705 0.00571 1.90483 A4 1.92170 -0.00017 -0.00076 0.00035 -0.00041 1.92129 A5 1.89070 0.00060 0.00194 -0.00242 -0.00048 1.89022 A6 1.89596 0.00005 0.00069 -0.00252 -0.00183 1.89412 A7 1.92854 -0.00024 -0.00133 0.00629 0.00496 1.93350 A8 1.93141 -0.00015 -0.00024 -0.00239 -0.00262 1.92879 A9 1.89060 0.00045 0.00086 -0.00159 -0.00073 1.88987 A10 1.91839 -0.00002 0.00018 -0.00180 -0.00162 1.91677 A11 1.89854 0.00006 0.00071 -0.00360 -0.00289 1.89565 A12 1.89553 -0.00009 -0.00013 0.00301 0.00288 1.89842 A13 1.92471 -0.00021 -0.00110 0.00504 0.00394 1.92866 A14 1.91724 -0.00014 -0.00004 -0.00021 -0.00025 1.91699 A15 1.90361 0.00039 0.00065 -0.00448 -0.00382 1.89979 A16 1.91576 -0.00001 0.00061 -0.00099 -0.00038 1.91538 A17 1.90528 0.00001 -0.00028 -0.00018 -0.00046 1.90482 A18 1.89691 -0.00003 0.00017 0.00073 0.00089 1.89780 A19 1.91436 0.00043 0.00410 -0.01421 -0.01018 1.90418 A20 1.84200 -0.00006 0.00222 -0.01086 -0.00864 1.83336 A21 1.96256 0.00040 -0.00350 -0.00673 -0.01019 1.95237 A22 1.86080 0.00020 0.00202 -0.00752 -0.00560 1.85520 A23 1.99090 0.00113 -0.00313 0.01189 0.00862 1.99952 A24 1.88394 -0.00226 -0.00114 0.02661 0.02543 1.90937 A25 1.91250 -0.00003 0.00011 0.00157 0.00168 1.91418 A26 1.91445 0.00036 0.00093 -0.00402 -0.00309 1.91135 A27 1.90084 -0.00028 0.00030 -0.00338 -0.00308 1.89777 A28 1.91940 0.00001 0.00000 -0.00095 -0.00095 1.91845 A29 1.91929 0.00010 -0.00038 0.00232 0.00194 1.92123 A30 1.89719 -0.00016 -0.00096 0.00443 0.00346 1.90065 A31 4.27612 0.00132 0.00899 -0.13163 -0.12264 4.15348 A32 3.69531 0.00105 0.06225 0.64313 0.70538 4.40069 D1 -1.10596 -0.00002 0.00383 -0.03215 -0.02832 -1.13428 D2 3.06853 -0.00023 0.00317 -0.02944 -0.02626 3.04227 D3 0.99417 -0.00009 0.00361 -0.03043 -0.02682 0.96735 D4 0.99736 0.00002 0.00409 -0.03109 -0.02700 0.97037 D5 -1.11133 -0.00020 0.00343 -0.02838 -0.02494 -1.13627 D6 3.09749 -0.00005 0.00387 -0.02937 -0.02550 3.07199 D7 3.08464 0.00019 0.00469 -0.03350 -0.02881 3.05583 D8 0.97595 -0.00002 0.00404 -0.03079 -0.02675 0.94920 D9 -1.09842 0.00012 0.00448 -0.03178 -0.02731 -1.12572 D10 1.07545 -0.00029 -0.00231 0.01008 0.00777 1.08322 D11 -3.10205 0.00015 -0.00109 0.00551 0.00441 -3.09763 D12 -1.01340 0.00002 -0.00251 0.01183 0.00931 -1.00409 D13 -3.11080 -0.00027 -0.00300 0.01464 0.01164 -3.09915 D14 -1.00511 0.00016 -0.00178 0.01006 0.00828 -0.99682 D15 1.08354 0.00003 -0.00320 0.01639 0.01319 1.09672 D16 -1.02320 -0.00032 -0.00245 0.01213 0.00969 -1.01352 D17 1.08248 0.00011 -0.00123 0.00756 0.00633 1.08881 D18 -3.11206 -0.00001 -0.00265 0.01388 0.01123 -3.10083 D19 3.10349 0.00021 0.01377 -0.02321 -0.00944 3.09405 D20 0.99897 0.00001 0.01305 -0.02201 -0.00896 0.99001 D21 -1.10308 -0.00001 0.01410 -0.02702 -0.01292 -1.11600 D22 -1.07564 0.00020 0.01266 -0.01989 -0.00723 -1.08286 D23 3.10303 0.00000 0.01193 -0.01868 -0.00675 3.09628 D24 1.00099 -0.00003 0.01299 -0.02370 -0.01071 0.99028 D25 1.01351 0.00017 0.01333 -0.02076 -0.00743 1.00609 D26 -1.09100 -0.00003 0.01261 -0.01955 -0.00695 -1.09795 D27 3.09014 -0.00005 0.01366 -0.02457 -0.01091 3.07923 D28 1.04081 -0.00017 0.00714 -0.01909 -0.01199 1.02882 D29 3.13675 -0.00032 0.00722 -0.01785 -0.01067 3.12608 D30 -1.04433 -0.00035 0.00640 -0.01486 -0.00849 -1.05281 D31 3.07595 0.00038 0.01384 -0.04390 -0.03007 3.04588 D32 -1.11129 0.00023 0.01393 -0.04266 -0.02875 -1.14004 D33 0.99082 0.00020 0.01311 -0.03966 -0.02656 0.96425 D34 -1.06122 0.00056 0.01062 -0.01901 -0.00834 -1.06956 D35 1.03471 0.00041 0.01071 -0.01777 -0.00702 1.02770 D36 3.13683 0.00038 0.00989 -0.01478 -0.00483 3.13199 Item Value Threshold Converged? Maximum Force 0.002263 0.000450 NO RMS Force 0.000456 0.000300 NO Maximum Displacement 0.325657 0.001800 NO RMS Displacement 0.049039 0.001200 NO Predicted change in Energy=-2.356753D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.330111 0.357444 1.329708 2 1 0 -2.630944 1.401428 1.378358 3 1 0 -2.756909 -0.204814 2.157880 4 1 0 -1.243383 0.280863 1.346198 5 6 0 -4.343386 -0.262481 0.037530 6 1 0 -4.695846 0.763618 0.095700 7 1 0 -4.687326 -0.737926 -0.880571 8 1 0 -4.685470 -0.832384 0.898600 9 6 0 -2.307149 -1.646834 -0.106865 10 1 0 -2.715294 -2.086312 -1.015225 11 1 0 -1.220105 -1.615387 -0.153624 12 1 0 -2.621360 -2.228199 0.758250 13 6 0 -2.318401 0.604251 -1.141191 14 1 0 -1.228167 0.574045 -1.055525 15 1 0 -2.620007 0.082281 -2.052237 16 7 0 -2.835523 -0.245272 0.034957 17 1 0 -3.269956 2.039582 -1.861676 18 8 0 -2.807058 1.888967 -1.027991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087553 0.000000 3 H 1.088190 1.789842 0.000000 4 H 1.089548 1.783823 1.784789 0.000000 5 C 2.471297 2.738407 2.648796 3.408498 0.000000 6 H 2.698973 2.513133 2.991642 3.703552 1.086503 7 H 3.411983 3.729384 3.639080 4.225775 1.089611 8 H 2.673810 3.072648 2.387254 3.645220 1.087774 9 C 2.466049 3.406264 2.722274 2.637993 2.466484 10 H 3.408669 4.230921 3.689223 3.653267 2.661830 11 H 2.706372 3.665871 3.113605 2.417803 3.409073 12 H 2.664008 3.682230 2.464026 2.922310 2.710878 13 C 2.483223 2.661072 3.425018 2.728983 2.498234 14 H 2.636387 2.928504 3.642753 2.419599 3.405751 15 H 3.405482 3.675493 4.222114 3.672041 2.730572 16 N 1.514955 2.134994 2.124764 2.128634 1.507964 17 H 3.727979 3.363539 4.632209 4.182170 3.171550 18 O 2.851629 2.461549 3.812637 3.266167 2.850327 6 7 8 9 10 6 H 0.000000 7 H 1.791036 0.000000 8 H 1.786610 1.781677 0.000000 9 C 3.399585 2.662700 2.707526 0.000000 10 H 3.644014 2.392737 3.019380 1.088504 0.000000 11 H 4.219313 3.649659 3.705270 1.088504 1.788776 12 H 3.700464 3.029004 2.495706 1.088641 1.781620 13 C 2.684686 2.735173 3.439140 2.477365 2.722595 14 H 3.658696 3.703736 4.213027 2.645083 3.048060 15 H 3.063814 2.513832 3.716206 2.621486 2.405674 16 N 2.117156 2.123694 2.124355 1.504549 2.122915 17 H 2.737255 3.268954 4.227409 4.194761 4.248192 18 O 2.469132 3.233838 3.827000 3.687854 3.976358 11 12 13 14 15 11 H 0.000000 12 H 1.780609 0.000000 13 C 2.666146 3.423804 0.000000 14 H 2.367933 3.617090 1.094012 0.000000 15 H 2.906292 3.638290 1.092439 1.781147 0.000000 16 N 2.126583 2.121561 1.540269 2.108086 2.123703 17 H 4.525277 5.049618 1.866743 2.639428 2.071177 18 O 3.945052 4.491792 1.379164 2.054915 2.085229 16 17 18 16 N 0.000000 17 H 3.001084 0.000000 18 O 2.384458 0.965397 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.490190 1.389890 -0.579550 2 1 0 0.408640 1.603277 -1.153432 3 1 0 -1.372439 1.437369 -1.214799 4 1 0 -0.583846 2.096830 0.244210 5 6 0 -0.383005 -1.018052 -1.125106 6 1 0 0.496447 -0.839441 -1.737603 7 1 0 -0.356089 -2.017596 -0.692165 8 1 0 -1.289130 -0.895550 -1.714328 9 6 0 -1.564610 -0.261656 0.903493 10 1 0 -1.509664 -1.284495 1.271764 11 1 0 -1.533171 0.443979 1.731703 12 1 0 -2.483211 -0.122146 0.336176 13 6 0 0.906923 -0.116539 0.815134 14 1 0 0.820887 0.654643 1.586327 15 1 0 0.888883 -1.100323 1.289755 16 7 0 -0.392352 -0.008473 -0.005010 17 1 0 2.528041 -0.693013 0.090991 18 8 0 1.989551 0.101740 -0.010920 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5603386 2.6907324 2.6887696 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 285.2603784303 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 150 RedAO= T NBF= 150 NBsUse= 150 1.00D-06 NBFU= 150 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.392641716 A.U. after 13 cycles Convg = 0.9675D-08 -V/T = 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000254002 -0.000874849 -0.002047955 2 1 -0.001143535 0.000688679 -0.000745859 3 1 -0.000231485 -0.000310662 0.001146502 4 1 0.000627734 0.000049930 0.000047123 5 6 0.002340362 0.000574843 -0.000856346 6 1 -0.000849447 0.001042807 0.000051979 7 1 -0.000815784 0.000034601 -0.000858862 8 1 -0.000332102 -0.000729935 0.001068579 9 6 -0.001011309 0.001714994 -0.000183840 10 1 0.000196588 -0.001189864 -0.001243340 11 1 0.001433170 -0.000215750 -0.000341865 12 1 -0.000340973 -0.000624498 0.000667869 13 6 0.007307874 -0.006553317 0.007074924 14 1 0.000923981 0.000395265 0.001012480 15 1 -0.001590935 0.000040128 -0.000983404 16 7 -0.000153208 0.000196957 0.003552279 17 1 -0.005145657 0.011950265 0.002488590 18 8 -0.000961272 -0.006189591 -0.009848855 ------------------------------------------------------------------- Cartesian Forces: Max 0.011950265 RMS 0.003064950 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.010014377 RMS 0.002099474 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 18 17 20 19 21 22 23 24 25 27 26 DE= 1.06D-03 DEPred=-2.36D-04 R=-4.49D+00 Trust test=-4.49D+00 RLast= 7.25D-01 DXMaxT set to 8.87D-02 ITU= -1 1 -1 1 1 1 0 -1 0 -1 0 1 0 1 -1 1 0 1 1 1 ITU= 0 -1 -1 1 0 1 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.57597. Iteration 1 RMS(Cart)= 0.01708738 RMS(Int)= 0.02208962 Iteration 2 RMS(Cart)= 0.01347996 RMS(Int)= 0.00097392 Iteration 3 RMS(Cart)= 0.00133693 RMS(Int)= 0.00000983 Iteration 4 RMS(Cart)= 0.00000634 RMS(Int)= 0.00000635 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000635 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05518 -0.00208 0.00054 0.00000 0.00054 2.05572 R2 2.05638 0.00112 0.00119 0.00000 0.00119 2.05757 R3 2.05895 0.00062 0.00078 0.00000 0.00078 2.05972 R4 2.86285 -0.00302 -0.00205 0.00000 -0.00205 2.86080 R5 2.05319 0.00126 0.00103 0.00000 0.00103 2.05423 R6 2.05907 0.00096 0.00095 0.00000 0.00095 2.06001 R7 2.05559 0.00133 0.00155 0.00000 0.00155 2.05714 R8 2.84964 -0.00035 0.00050 0.00000 0.00050 2.85014 R9 2.05697 0.00144 0.00170 0.00000 0.00170 2.05867 R10 2.05697 0.00144 0.00162 0.00000 0.00162 2.05859 R11 2.05723 0.00096 0.00102 0.00000 0.00102 2.05825 R12 2.84319 0.00049 0.00103 0.00000 0.00103 2.84422 R13 2.06738 0.00099 0.00201 0.00000 0.00201 2.06940 R14 2.06441 0.00124 0.00205 0.00000 0.00205 2.06646 R15 2.91069 0.00067 -0.00912 0.00000 -0.00912 2.90156 R16 2.60624 0.01001 0.00408 0.00000 0.00408 2.61033 R17 1.82434 0.00218 0.00063 0.00000 0.00063 1.82497 A1 1.93206 0.00052 0.00083 0.00000 0.00083 1.93289 A2 1.92058 0.00049 0.00085 0.00000 0.00085 1.92142 A3 1.90483 -0.00213 -0.00329 0.00000 -0.00329 1.90154 A4 1.92129 -0.00025 0.00024 0.00000 0.00024 1.92152 A5 1.89022 0.00107 0.00028 0.00000 0.00028 1.89050 A6 1.89412 0.00027 0.00106 0.00000 0.00106 1.89518 A7 1.93350 -0.00064 -0.00286 0.00000 -0.00286 1.93064 A8 1.92879 -0.00018 0.00151 0.00000 0.00151 1.93030 A9 1.88987 0.00055 0.00042 0.00000 0.00042 1.89029 A10 1.91677 -0.00011 0.00093 0.00000 0.00093 1.91770 A11 1.89565 0.00074 0.00166 0.00000 0.00166 1.89732 A12 1.89842 -0.00033 -0.00166 0.00000 -0.00166 1.89676 A13 1.92866 -0.00078 -0.00227 0.00000 -0.00227 1.92639 A14 1.91699 -0.00042 0.00014 0.00000 0.00014 1.91714 A15 1.89979 0.00121 0.00220 0.00000 0.00220 1.90199 A16 1.91538 -0.00008 0.00022 0.00000 0.00022 1.91560 A17 1.90482 0.00015 0.00026 0.00000 0.00026 1.90509 A18 1.89780 -0.00005 -0.00051 0.00000 -0.00051 1.89728 A19 1.90418 0.00089 0.00587 0.00000 0.00589 1.91007 A20 1.83336 -0.00128 0.00498 0.00000 0.00498 1.83834 A21 1.95237 -0.00117 0.00587 0.00000 0.00586 1.95823 A22 1.85520 -0.00182 0.00323 0.00000 0.00325 1.85846 A23 1.99952 -0.00375 -0.00497 0.00000 -0.00493 1.99459 A24 1.90937 0.00736 -0.01464 0.00000 -0.01463 1.89473 A25 1.91418 0.00030 -0.00097 0.00000 -0.00097 1.91321 A26 1.91135 -0.00049 0.00178 0.00000 0.00178 1.91313 A27 1.89777 0.00051 0.00177 0.00000 0.00177 1.89954 A28 1.91845 0.00058 0.00055 0.00000 0.00055 1.91899 A29 1.92123 -0.00047 -0.00112 0.00000 -0.00112 1.92012 A30 1.90065 -0.00044 -0.00200 0.00000 -0.00199 1.89866 A31 4.15348 -0.00738 0.07064 0.00000 0.07064 4.22411 A32 4.40069 -0.00943 -0.40628 0.00000 -0.40628 3.99441 D1 -1.13428 -0.00002 0.01631 0.00000 0.01631 -1.11797 D2 3.04227 -0.00061 0.01513 0.00000 0.01513 3.05740 D3 0.96735 -0.00009 0.01545 0.00000 0.01545 0.98279 D4 0.97037 0.00000 0.01555 0.00000 0.01555 0.98592 D5 -1.13627 -0.00058 0.01436 0.00000 0.01436 -1.12190 D6 3.07199 -0.00007 0.01469 0.00000 0.01469 3.08668 D7 3.05583 0.00047 0.01659 0.00000 0.01659 3.07243 D8 0.94920 -0.00012 0.01541 0.00000 0.01541 0.96461 D9 -1.12572 0.00040 0.01573 0.00000 0.01573 -1.10999 D10 1.08322 0.00008 -0.00448 0.00000 -0.00448 1.07875 D11 -3.09763 0.00002 -0.00254 0.00000 -0.00254 -3.10018 D12 -1.00409 -0.00045 -0.00537 0.00000 -0.00536 -1.00945 D13 -3.09915 0.00006 -0.00671 0.00000 -0.00671 -3.10586 D14 -0.99682 0.00000 -0.00477 0.00000 -0.00477 -1.00160 D15 1.09672 -0.00047 -0.00759 0.00000 -0.00759 1.08913 D16 -1.01352 0.00017 -0.00558 0.00000 -0.00558 -1.01910 D17 1.08881 0.00010 -0.00364 0.00000 -0.00364 1.08517 D18 -3.10083 -0.00036 -0.00647 0.00000 -0.00647 -3.10729 D19 3.09405 0.00027 0.00544 0.00000 0.00544 3.09948 D20 0.99001 -0.00015 0.00516 0.00000 0.00516 0.99517 D21 -1.11600 0.00034 0.00744 0.00000 0.00744 -1.10856 D22 -1.08286 0.00014 0.00416 0.00000 0.00416 -1.07870 D23 3.09628 -0.00028 0.00389 0.00000 0.00389 3.10017 D24 0.99028 0.00021 0.00617 0.00000 0.00617 0.99644 D25 1.00609 0.00010 0.00428 0.00000 0.00428 1.01037 D26 -1.09795 -0.00031 0.00400 0.00000 0.00400 -1.09395 D27 3.07923 0.00018 0.00628 0.00000 0.00628 3.08551 D28 1.02882 -0.00031 0.00691 0.00000 0.00692 1.03573 D29 3.12608 0.00009 0.00615 0.00000 0.00616 3.13223 D30 -1.05281 0.00024 0.00489 0.00000 0.00490 -1.04792 D31 3.04588 -0.00068 0.01732 0.00000 0.01732 3.06321 D32 -1.14004 -0.00028 0.01656 0.00000 0.01656 -1.12348 D33 0.96425 -0.00014 0.01530 0.00000 0.01530 0.97955 D34 -1.06956 -0.00201 0.00480 0.00000 0.00479 -1.06477 D35 1.02770 -0.00161 0.00404 0.00000 0.00403 1.03173 D36 3.13199 -0.00146 0.00278 0.00000 0.00277 3.13476 Item Value Threshold Converged? Maximum Force 0.010014 0.000450 NO RMS Force 0.002099 0.000300 NO Maximum Displacement 0.220907 0.001800 NO RMS Displacement 0.030041 0.001200 NO Predicted change in Energy=-1.168758D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.332798 0.361681 1.323895 2 1 0 -2.652096 1.400622 1.369152 3 1 0 -2.745507 -0.205290 2.156806 4 1 0 -1.244431 0.303714 1.334176 5 6 0 -4.344589 -0.272048 0.039017 6 1 0 -4.699722 0.753867 0.094323 7 1 0 -4.690423 -0.749051 -0.878158 8 1 0 -4.683109 -0.841589 0.902766 9 6 0 -2.304402 -1.653199 -0.099592 10 1 0 -2.707252 -2.099481 -1.008076 11 1 0 -1.216447 -1.619750 -0.143676 12 1 0 -2.620107 -2.231378 0.767788 13 6 0 -2.325546 0.586472 -1.145863 14 1 0 -1.233468 0.557734 -1.070132 15 1 0 -2.641116 0.066844 -2.054815 16 7 0 -2.836504 -0.251726 0.034784 17 1 0 -3.215224 2.156481 -1.857385 18 8 0 -2.823653 1.868966 -1.022733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087841 0.000000 3 H 1.088819 1.791112 0.000000 4 H 1.089959 1.784924 1.785788 0.000000 5 C 2.469783 2.726099 2.654534 3.408801 0.000000 6 H 2.695920 2.497249 2.998795 3.698501 1.087050 7 H 3.411914 3.718370 3.645460 4.228191 1.090112 8 H 2.673793 3.061053 2.394116 3.649979 1.088594 9 C 2.467157 3.406453 2.717047 2.647402 2.467622 10 H 3.411103 4.231428 3.688618 3.660784 2.667732 11 H 2.706672 3.670475 3.103375 2.425808 3.411004 12 H 2.667538 3.681587 2.459700 2.939383 2.709966 13 C 2.479977 2.663602 3.422116 2.720175 2.493498 14 H 2.641653 2.945008 3.644393 2.417714 3.405558 15 H 3.405535 3.674593 4.221695 3.673159 2.720442 16 N 1.513868 2.131854 2.124480 2.128763 1.508228 17 H 3.757728 3.361395 4.681061 4.183639 3.281701 18 O 2.831874 2.443337 3.797120 3.240213 2.832755 6 7 8 9 10 6 H 0.000000 7 H 1.790131 0.000000 8 H 1.788669 1.783342 0.000000 9 C 3.401342 2.667723 2.705861 0.000000 10 H 3.650591 2.402813 3.022850 1.089403 0.000000 11 H 4.221836 3.655966 3.703825 1.089361 1.788806 12 H 3.700005 3.031936 2.491126 1.089178 1.782886 13 C 2.683801 2.729090 3.434289 2.472095 2.716437 14 H 3.661876 3.700686 4.213129 2.641414 3.039191 15 H 3.054284 2.499973 3.707057 2.625799 2.406866 16 N 2.118099 2.125514 2.123978 1.505097 2.125668 17 H 2.824929 3.402531 4.331460 4.293378 4.369506 18 O 2.451712 3.218656 3.809493 3.677969 3.970181 11 12 13 14 15 11 H 0.000000 12 H 1.781886 0.000000 13 C 2.664938 3.418933 0.000000 14 H 2.366442 3.616609 1.095078 0.000000 15 H 2.920057 3.639966 1.093523 1.786629 0.000000 16 N 2.127891 2.122061 1.535441 2.108504 2.122754 17 H 4.603458 5.147718 1.939773 2.665167 2.176043 18 O 3.940430 4.478863 1.381326 2.061617 2.084743 16 17 18 16 N 0.000000 17 H 3.085967 0.000000 18 O 2.369776 0.965731 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.475425 1.481769 -0.271370 2 1 0 0.424092 1.798403 -0.794829 3 1 0 -1.360781 1.672804 -0.875669 4 1 0 -0.554931 2.000602 0.683880 5 6 0 -0.379232 -0.753854 -1.316626 6 1 0 0.504831 -0.452714 -1.872886 7 1 0 -0.355905 -1.823674 -1.108577 8 1 0 -1.283102 -0.503935 -1.869433 9 6 0 -1.572859 -0.439481 0.820096 10 1 0 -1.525393 -1.517752 0.968012 11 1 0 -1.546114 0.076430 1.779172 12 1 0 -2.486547 -0.179226 0.287414 13 6 0 0.894886 -0.299079 0.777970 14 1 0 0.809938 0.283745 1.701169 15 1 0 0.876150 -1.365773 1.017978 16 7 0 -0.392078 -0.006446 -0.006676 17 1 0 2.633361 -0.614444 -0.022636 18 8 0 1.975590 0.091816 0.011588 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5666734 2.6985028 2.6972002 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 285.3684909954 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 150 RedAO= T NBF= 150 NBsUse= 150 1.00D-06 NBFU= 150 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.393875981 A.U. after 13 cycles Convg = 0.2500D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000190936 -0.000650920 -0.001176041 2 1 -0.000722956 0.000411829 -0.000538532 3 1 -0.000129924 -0.000101524 0.000759623 4 1 0.000377731 0.000059076 0.000005478 5 6 0.001515845 0.000392698 -0.000587679 6 1 -0.000595542 0.000556307 0.000025684 7 1 -0.000502222 0.000039183 -0.000508490 8 1 -0.000241374 -0.000471117 0.000652352 9 6 -0.000601779 0.001138360 -0.000273698 10 1 0.000138820 -0.000679538 -0.000679049 11 1 0.000839289 -0.000102594 -0.000171865 12 1 -0.000154613 -0.000338400 0.000400979 13 6 0.000830384 -0.001076732 -0.000157097 14 1 0.000480283 0.000534373 0.000695996 15 1 -0.000885455 -0.000143236 -0.000498317 16 7 -0.000363103 0.000172717 0.002408222 17 1 -0.001616034 0.001072713 0.000445922 18 8 0.001821586 -0.000813196 -0.000803489 ------------------------------------------------------------------- Cartesian Forces: Max 0.002408222 RMS 0.000750918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003356228 RMS 0.000564146 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 18 20 22 23 24 25 27 26 28 ITU= 0 -1 1 -1 1 1 1 0 -1 0 -1 0 1 0 1 -1 1 0 1 1 ITU= 1 0 -1 -1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00062 0.00178 0.00233 0.00290 0.00565 Eigenvalues --- 0.04639 0.04768 0.04937 0.05751 0.05814 Eigenvalues --- 0.05849 0.05864 0.05902 0.05924 0.06113 Eigenvalues --- 0.06597 0.13318 0.14305 0.14656 0.15342 Eigenvalues --- 0.15949 0.15995 0.15999 0.16003 0.16009 Eigenvalues --- 0.16065 0.16163 0.16711 0.17412 0.18421 Eigenvalues --- 0.23810 0.27116 0.28591 0.29208 0.31361 Eigenvalues --- 0.36791 0.37051 0.37154 0.37225 0.37231 Eigenvalues --- 0.37235 0.37239 0.37249 0.37256 0.37416 Eigenvalues --- 0.39322 0.46631 0.65690 RFO step: Lambda=-1.57990352D-04 EMin= 6.17943687D-04 Quartic linear search produced a step of 0.03891. Maximum step size ( 0.089) exceeded in Quadratic search. -- Step size scaled by 0.325 Iteration 1 RMS(Cart)= 0.00717635 RMS(Int)= 0.00066426 Iteration 2 RMS(Cart)= 0.00050364 RMS(Int)= 0.00000181 Iteration 3 RMS(Cart)= 0.00000192 RMS(Int)= 0.00000088 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000088 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05572 0.00071 -0.00002 -0.00027 -0.00029 2.05543 R2 2.05757 0.00069 -0.00003 -0.00026 -0.00030 2.05727 R3 2.05972 0.00037 -0.00002 -0.00027 -0.00029 2.05944 R4 2.86080 -0.00090 0.00006 0.00060 0.00066 2.86145 R5 2.05423 0.00072 -0.00003 -0.00018 -0.00021 2.05402 R6 2.06001 0.00057 -0.00003 -0.00021 -0.00023 2.05978 R7 2.05714 0.00084 -0.00004 -0.00029 -0.00034 2.05680 R8 2.85014 -0.00018 -0.00001 0.00049 0.00048 2.85061 R9 2.05867 0.00080 -0.00005 -0.00045 -0.00050 2.05818 R10 2.05859 0.00084 -0.00005 -0.00037 -0.00041 2.05818 R11 2.05825 0.00054 -0.00003 -0.00025 -0.00028 2.05797 R12 2.84422 0.00013 -0.00003 0.00020 0.00017 2.84439 R13 2.06940 0.00051 -0.00006 -0.00056 -0.00062 2.06878 R14 2.06646 0.00073 -0.00006 -0.00044 -0.00050 2.06596 R15 2.90156 -0.00002 0.00026 0.00327 0.00353 2.90510 R16 2.61033 0.00004 -0.00012 -0.00033 -0.00045 2.60988 R17 1.82497 0.00058 -0.00002 0.00035 0.00033 1.82530 A1 1.93289 0.00011 -0.00002 -0.00025 -0.00028 1.93262 A2 1.92142 0.00021 -0.00002 -0.00058 -0.00060 1.92082 A3 1.90154 -0.00097 0.00009 0.00024 0.00034 1.90187 A4 1.92152 -0.00017 -0.00001 -0.00015 -0.00015 1.92137 A5 1.89050 0.00071 -0.00001 0.00088 0.00087 1.89137 A6 1.89518 0.00010 -0.00003 -0.00011 -0.00014 1.89504 A7 1.93064 -0.00045 0.00008 -0.00001 0.00007 1.93071 A8 1.93030 -0.00017 -0.00004 -0.00086 -0.00090 1.92940 A9 1.89029 0.00048 -0.00001 0.00084 0.00083 1.89112 A10 1.91770 -0.00009 -0.00003 -0.00064 -0.00066 1.91704 A11 1.89732 0.00042 -0.00005 0.00022 0.00017 1.89749 A12 1.89676 -0.00017 0.00005 0.00049 0.00054 1.89729 A13 1.92639 -0.00044 0.00007 0.00018 0.00024 1.92663 A14 1.91714 -0.00023 0.00000 -0.00030 -0.00030 1.91684 A15 1.90199 0.00071 -0.00006 0.00020 0.00014 1.90213 A16 1.91560 -0.00005 -0.00001 -0.00042 -0.00042 1.91517 A17 1.90509 0.00004 -0.00001 -0.00017 -0.00018 1.90491 A18 1.89728 -0.00002 0.00001 0.00051 0.00053 1.89781 A19 1.91007 0.00070 -0.00017 -0.00085 -0.00102 1.90905 A20 1.83834 -0.00010 -0.00014 -0.00086 -0.00100 1.83734 A21 1.95823 0.00019 -0.00017 -0.00260 -0.00277 1.95546 A22 1.85846 0.00017 -0.00009 -0.00077 -0.00087 1.85759 A23 1.99459 0.00061 0.00014 0.00067 0.00081 1.99540 A24 1.89473 -0.00167 0.00042 0.00448 0.00490 1.89963 A25 1.91321 -0.00008 0.00003 0.00058 0.00061 1.91383 A26 1.91313 0.00039 -0.00005 -0.00017 -0.00022 1.91292 A27 1.89954 -0.00024 -0.00005 -0.00066 -0.00072 1.89882 A28 1.91899 0.00017 -0.00002 0.00034 0.00032 1.91932 A29 1.92012 0.00000 0.00003 -0.00031 -0.00028 1.91983 A30 1.89866 -0.00024 0.00006 0.00021 0.00026 1.89892 A31 4.22411 -0.00336 -0.00202 -0.02628 -0.02831 4.19581 A32 3.99441 -0.00034 0.01164 0.08439 0.09603 4.09044 D1 -1.11797 0.00010 -0.00047 -0.00621 -0.00668 -1.12465 D2 3.05740 -0.00030 -0.00043 -0.00689 -0.00732 3.05007 D3 0.98279 -0.00010 -0.00044 -0.00665 -0.00709 0.97570 D4 0.98592 0.00009 -0.00045 -0.00585 -0.00630 0.97962 D5 -1.12190 -0.00031 -0.00041 -0.00653 -0.00694 -1.12885 D6 3.08668 -0.00011 -0.00042 -0.00629 -0.00671 3.07997 D7 3.07243 0.00035 -0.00048 -0.00559 -0.00606 3.06636 D8 0.96461 -0.00005 -0.00044 -0.00627 -0.00671 0.95790 D9 -1.10999 0.00015 -0.00045 -0.00603 -0.00648 -1.11647 D10 1.07875 -0.00037 0.00013 -0.00469 -0.00456 1.07419 D11 -3.10018 0.00017 0.00007 -0.00431 -0.00424 -3.10441 D12 -1.00945 -0.00002 0.00015 -0.00404 -0.00388 -1.01334 D13 -3.10586 -0.00038 0.00019 -0.00408 -0.00388 -3.10974 D14 -1.00160 0.00016 0.00014 -0.00370 -0.00356 -1.00516 D15 1.08913 -0.00003 0.00022 -0.00343 -0.00321 1.08592 D16 -1.01910 -0.00034 0.00016 -0.00443 -0.00427 -1.02337 D17 1.08517 0.00019 0.00010 -0.00405 -0.00395 1.08122 D18 -3.10729 0.00000 0.00019 -0.00378 -0.00360 -3.11089 D19 3.09948 0.00025 -0.00016 0.00170 0.00154 3.10103 D20 0.99517 0.00000 -0.00015 0.00087 0.00072 0.99589 D21 -1.10856 0.00005 -0.00021 0.00092 0.00071 -1.10785 D22 -1.07870 0.00017 -0.00012 0.00193 0.00182 -1.07689 D23 3.10017 -0.00008 -0.00011 0.00111 0.00099 3.10117 D24 0.99644 -0.00003 -0.00018 0.00116 0.00098 0.99742 D25 1.01037 0.00012 -0.00012 0.00164 0.00151 1.01188 D26 -1.09395 -0.00013 -0.00011 0.00081 0.00069 -1.09326 D27 3.08551 -0.00008 -0.00018 0.00086 0.00068 3.08619 D28 1.03573 -0.00026 -0.00020 0.00165 0.00146 1.03719 D29 3.13223 -0.00051 -0.00018 0.00177 0.00159 3.13383 D30 -1.04792 -0.00045 -0.00014 0.00212 0.00198 -1.04594 D31 3.06321 0.00056 -0.00050 -0.00006 -0.00056 3.06265 D32 -1.12348 0.00032 -0.00047 0.00005 -0.00042 -1.12390 D33 0.97955 0.00037 -0.00044 0.00041 -0.00003 0.97952 D34 -1.06477 0.00043 -0.00014 0.00288 0.00274 -1.06203 D35 1.03173 0.00018 -0.00012 0.00299 0.00288 1.03460 D36 3.13476 0.00023 -0.00008 0.00334 0.00326 3.13803 Item Value Threshold Converged? Maximum Force 0.003356 0.000450 NO RMS Force 0.000564 0.000300 NO Maximum Displacement 0.039802 0.001800 NO RMS Displacement 0.007329 0.001200 NO Predicted change in Energy=-4.856789D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.331987 0.361477 1.324830 2 1 0 -2.644276 1.402494 1.367545 3 1 0 -2.750165 -0.200794 2.157993 4 1 0 -1.244183 0.296785 1.338101 5 6 0 -4.344338 -0.270313 0.037907 6 1 0 -4.699585 0.755178 0.097986 7 1 0 -4.689888 -0.743051 -0.881434 8 1 0 -4.684489 -0.843446 0.898408 9 6 0 -2.304287 -1.652740 -0.099902 10 1 0 -2.705734 -2.097965 -1.009211 11 1 0 -1.216461 -1.619589 -0.141929 12 1 0 -2.621292 -2.231996 0.766098 13 6 0 -2.323173 0.589130 -1.145839 14 1 0 -1.231536 0.557703 -1.069529 15 1 0 -2.638404 0.069877 -2.054805 16 7 0 -2.835983 -0.251070 0.035013 17 1 0 -3.236287 2.136889 -1.853593 18 8 0 -2.814328 1.874300 -1.025361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087688 0.000000 3 H 1.088661 1.790685 0.000000 4 H 1.089807 1.784299 1.785439 0.000000 5 C 2.470807 2.730647 2.653485 3.409262 0.000000 6 H 2.695490 2.501018 2.992949 3.699704 1.086941 7 H 3.412811 3.720995 3.646188 4.228532 1.089989 8 H 2.677301 3.070310 2.396073 3.650912 1.088414 9 C 2.467326 3.406384 2.721221 2.644299 2.468178 10 H 3.411201 4.231544 3.692210 3.657982 2.668669 11 H 2.705624 3.667446 3.107229 2.421517 3.411232 12 H 2.668704 3.683990 2.465717 2.935702 2.710599 13 C 2.481151 2.661160 3.423684 2.723903 2.494996 14 H 2.642433 2.940891 3.646704 2.421760 3.406107 15 H 3.406003 3.672654 4.222964 3.675208 2.721284 16 N 1.514217 2.132292 2.125308 2.128852 1.508480 17 H 3.751295 3.356419 4.668394 4.188242 3.255791 18 O 2.836314 2.444896 3.800509 3.246515 2.840921 6 7 8 9 10 6 H 0.000000 7 H 1.789986 0.000000 8 H 1.787876 1.782679 0.000000 9 C 3.402158 2.670096 2.704984 0.000000 10 H 3.652636 2.406031 3.021308 1.089141 0.000000 11 H 4.222467 3.657852 3.702961 1.089143 1.788563 12 H 3.699849 3.034865 2.490454 1.089030 1.782363 13 C 2.687379 2.728728 3.436136 2.473929 2.717628 14 H 3.664622 3.699668 4.214129 2.641407 3.038005 15 H 3.058205 2.499248 3.707033 2.626916 2.407767 16 N 2.118847 2.125767 2.124460 1.505185 2.125651 17 H 2.803396 3.369289 4.307342 4.278474 4.350685 18 O 2.463440 3.223192 3.818970 3.681932 3.973783 11 12 13 14 15 11 H 0.000000 12 H 1.781321 0.000000 13 C 2.666663 3.420984 0.000000 14 H 2.366701 3.617094 1.094752 0.000000 15 H 2.921526 3.640935 1.093258 1.785503 0.000000 16 N 2.127676 2.122415 1.537311 2.109118 2.123532 17 H 4.595718 5.131097 1.931385 2.669759 2.161131 18 O 3.942194 4.484223 1.381090 2.059274 2.084862 16 17 18 16 N 0.000000 17 H 3.070737 0.000000 18 O 2.375302 0.965905 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.476906 1.393607 -0.572658 2 1 0 0.424621 1.597645 -1.145967 3 1 0 -1.359274 1.454486 -1.207404 4 1 0 -0.561396 2.098344 0.254316 5 6 0 -0.381697 -1.011203 -1.131863 6 1 0 0.498761 -0.829957 -1.742915 7 1 0 -0.353870 -2.014361 -0.706451 8 1 0 -1.288137 -0.884822 -1.720963 9 6 0 -1.572143 -0.259563 0.895395 10 1 0 -1.523790 -1.283039 1.264701 11 1 0 -1.544287 0.445036 1.725453 12 1 0 -2.487036 -0.116524 0.322250 13 6 0 0.897333 -0.131092 0.821210 14 1 0 0.812072 0.629600 1.603872 15 1 0 0.878720 -1.124511 1.277265 16 7 0 -0.392897 -0.007865 -0.005497 17 1 0 2.613015 -0.628647 0.086958 18 8 0 1.980169 0.095164 -0.005642 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5632032 2.6939476 2.6929288 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 285.2534210232 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 150 RedAO= T NBF= 150 NBsUse= 150 1.00D-06 NBFU= 150 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.393905047 A.U. after 13 cycles Convg = 0.3123D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000235036 -0.000654769 -0.001404541 2 1 -0.000903766 0.000495384 -0.000584356 3 1 -0.000152009 -0.000243437 0.000815497 4 1 0.000449455 0.000009715 0.000000989 5 6 0.001624210 0.000344236 -0.000526509 6 1 -0.000450094 0.000714249 0.000020321 7 1 -0.000432166 -0.000010037 -0.000607491 8 1 -0.000171187 -0.000501668 0.000758407 9 6 -0.000686128 0.001386173 -0.000239199 10 1 0.000104799 -0.000767357 -0.000871030 11 1 0.001014332 -0.000124690 -0.000227749 12 1 -0.000285307 -0.000372906 0.000491157 13 6 0.001575475 -0.001586961 0.000565554 14 1 0.000496928 0.000552665 0.000888917 15 1 -0.000985223 -0.000105140 -0.000605422 16 7 -0.000511273 0.000398967 0.002533590 17 1 -0.001944351 0.002265282 0.001024849 18 8 0.001491339 -0.001799706 -0.002032984 ------------------------------------------------------------------- Cartesian Forces: Max 0.002533590 RMS 0.000959785 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004580445 RMS 0.000696197 Search for a local minimum. Step number 29 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 18 23 24 25 27 26 28 29 DE= -2.91D-05 DEPred=-4.86D-05 R= 5.98D-01 SS= 1.41D+00 RLast= 1.03D-01 DXNew= 1.4916D-01 3.0988D-01 Trust test= 5.98D-01 RLast= 1.03D-01 DXMaxT set to 1.49D-01 ITU= 1 0 -1 1 -1 1 1 1 0 -1 0 -1 0 1 0 1 -1 1 0 1 ITU= 1 1 0 -1 -1 1 0 1 0 Eigenvalues --- 0.00165 0.00228 0.00286 0.00330 0.00660 Eigenvalues --- 0.04378 0.04766 0.04903 0.05584 0.05810 Eigenvalues --- 0.05836 0.05846 0.05895 0.05904 0.06020 Eigenvalues --- 0.06410 0.11399 0.14306 0.14675 0.15249 Eigenvalues --- 0.15900 0.15966 0.15998 0.16003 0.16035 Eigenvalues --- 0.16061 0.16095 0.16513 0.16784 0.18047 Eigenvalues --- 0.23260 0.24149 0.28424 0.29002 0.30926 Eigenvalues --- 0.36433 0.37044 0.37152 0.37228 0.37231 Eigenvalues --- 0.37235 0.37238 0.37246 0.37263 0.37404 Eigenvalues --- 0.38697 0.46016 0.53143 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 RFO step: Lambda=-7.31962737D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.90648 0.09352 Iteration 1 RMS(Cart)= 0.01080402 RMS(Int)= 0.00035240 Iteration 2 RMS(Cart)= 0.00030105 RMS(Int)= 0.00000144 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000140 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05543 0.00062 0.00003 -0.00045 -0.00042 2.05501 R2 2.05727 0.00081 0.00003 -0.00006 -0.00003 2.05724 R3 2.05944 0.00045 0.00003 -0.00037 -0.00035 2.05909 R4 2.86145 -0.00128 -0.00006 0.00045 0.00039 2.86185 R5 2.05402 0.00082 0.00002 -0.00004 -0.00003 2.05400 R6 2.05978 0.00065 0.00002 -0.00016 -0.00014 2.05964 R7 2.05680 0.00092 0.00003 -0.00013 -0.00010 2.05670 R8 2.85061 -0.00058 -0.00004 0.00103 0.00098 2.85160 R9 2.05818 0.00100 0.00005 -0.00032 -0.00028 2.05790 R10 2.05818 0.00102 0.00004 -0.00012 -0.00008 2.05810 R11 2.05797 0.00067 0.00003 -0.00009 -0.00006 2.05791 R12 2.84439 0.00001 -0.00002 0.00052 0.00051 2.84490 R13 2.06878 0.00054 0.00006 -0.00068 -0.00062 2.06816 R14 2.06596 0.00084 0.00005 -0.00009 -0.00004 2.06592 R15 2.90510 -0.00023 -0.00033 0.00666 0.00633 2.91143 R16 2.60988 0.00063 0.00004 0.00034 0.00038 2.61026 R17 1.82530 0.00059 -0.00003 0.00103 0.00100 1.82629 A1 1.93262 0.00021 0.00003 -0.00005 -0.00002 1.93260 A2 1.92082 0.00032 0.00006 -0.00111 -0.00106 1.91976 A3 1.90187 -0.00115 -0.00003 -0.00183 -0.00187 1.90001 A4 1.92137 -0.00016 0.00001 -0.00046 -0.00045 1.92092 A5 1.89137 0.00067 -0.00008 0.00339 0.00330 1.89467 A6 1.89504 0.00010 0.00001 0.00013 0.00014 1.89518 A7 1.93071 -0.00030 -0.00001 -0.00070 -0.00071 1.93000 A8 1.92940 -0.00003 0.00008 -0.00152 -0.00143 1.92797 A9 1.89112 0.00023 -0.00008 0.00255 0.00248 1.89360 A10 1.91704 0.00002 0.00006 -0.00112 -0.00106 1.91598 A11 1.89749 0.00035 -0.00002 0.00055 0.00054 1.89802 A12 1.89729 -0.00026 -0.00005 0.00034 0.00028 1.89758 A13 1.92663 -0.00049 -0.00002 -0.00059 -0.00061 1.92602 A14 1.91684 -0.00022 0.00003 -0.00127 -0.00124 1.91560 A15 1.90213 0.00075 -0.00001 0.00183 0.00182 1.90395 A16 1.91517 0.00000 0.00004 -0.00095 -0.00091 1.91427 A17 1.90491 0.00011 0.00002 0.00008 0.00010 1.90501 A18 1.89781 -0.00014 -0.00005 0.00094 0.00089 1.89870 A19 1.90905 0.00082 0.00010 0.00047 0.00056 1.90962 A20 1.83734 -0.00029 0.00009 -0.00178 -0.00169 1.83565 A21 1.95546 0.00030 0.00026 -0.00505 -0.00479 1.95067 A22 1.85759 0.00019 0.00008 -0.00061 -0.00053 1.85706 A23 1.99540 0.00042 -0.00008 0.00115 0.00107 1.99647 A24 1.89963 -0.00154 -0.00046 0.00590 0.00544 1.90507 A25 1.91383 -0.00012 -0.00006 0.00130 0.00124 1.91506 A26 1.91292 0.00039 0.00002 0.00090 0.00091 1.91383 A27 1.89882 -0.00021 0.00007 -0.00172 -0.00165 1.89717 A28 1.91932 0.00018 -0.00003 0.00106 0.00103 1.92035 A29 1.91983 0.00001 0.00003 -0.00116 -0.00113 1.91870 A30 1.89892 -0.00026 -0.00002 -0.00042 -0.00044 1.89848 A31 4.19581 -0.00458 0.00265 -0.04678 -0.04413 4.15168 A32 4.09044 -0.00128 -0.00898 0.04800 0.03901 4.12945 D1 -1.12465 0.00013 0.00062 -0.00840 -0.00777 -1.13242 D2 3.05007 -0.00027 0.00068 -0.01109 -0.01040 3.03967 D3 0.97570 -0.00006 0.00066 -0.01008 -0.00942 0.96628 D4 0.97962 0.00010 0.00059 -0.00752 -0.00693 0.97269 D5 -1.12885 -0.00029 0.00065 -0.01021 -0.00956 -1.13840 D6 3.07997 -0.00009 0.00063 -0.00920 -0.00858 3.07139 D7 3.06636 0.00035 0.00057 -0.00605 -0.00548 3.06088 D8 0.95790 -0.00004 0.00063 -0.00874 -0.00811 0.94979 D9 -1.11647 0.00016 0.00061 -0.00774 -0.00713 -1.12360 D10 1.07419 -0.00034 0.00043 -0.01645 -0.01603 1.05816 D11 -3.10441 0.00018 0.00040 -0.01386 -0.01346 -3.11787 D12 -1.01334 -0.00002 0.00036 -0.01443 -0.01407 -1.02740 D13 -3.10974 -0.00037 0.00036 -0.01548 -0.01512 -3.12486 D14 -1.00516 0.00015 0.00033 -0.01288 -0.01255 -1.01771 D15 1.08592 -0.00004 0.00030 -0.01346 -0.01316 1.07276 D16 -1.02337 -0.00029 0.00040 -0.01632 -0.01592 -1.03928 D17 1.08122 0.00023 0.00037 -0.01372 -0.01335 1.06787 D18 -3.11089 0.00003 0.00034 -0.01429 -0.01395 -3.12485 D19 3.10103 0.00023 -0.00014 0.01784 0.01770 3.11873 D20 0.99589 0.00001 -0.00007 0.01501 0.01494 1.01083 D21 -1.10785 0.00005 -0.00007 0.01604 0.01597 -1.09188 D22 -1.07689 0.00015 -0.00017 0.01829 0.01812 -1.05876 D23 3.10117 -0.00006 -0.00009 0.01545 0.01536 3.11653 D24 0.99742 -0.00002 -0.00009 0.01648 0.01639 1.01382 D25 1.01188 0.00013 -0.00014 0.01775 0.01761 1.02949 D26 -1.09326 -0.00008 -0.00006 0.01491 0.01485 -1.07841 D27 3.08619 -0.00004 -0.00006 0.01594 0.01588 3.10207 D28 1.03719 -0.00032 -0.00014 0.00643 0.00630 1.04349 D29 3.13383 -0.00059 -0.00015 0.00626 0.00611 3.13993 D30 -1.04594 -0.00052 -0.00019 0.00660 0.00641 -1.03953 D31 3.06265 0.00055 0.00005 0.00587 0.00592 3.06857 D32 -1.12390 0.00028 0.00004 0.00570 0.00573 -1.11817 D33 0.97952 0.00035 0.00000 0.00604 0.00604 0.98556 D34 -1.06203 0.00028 -0.00026 0.01032 0.01007 -1.05197 D35 1.03460 0.00001 -0.00027 0.01014 0.00988 1.04448 D36 3.13803 0.00008 -0.00031 0.01048 0.01018 -3.13498 Item Value Threshold Converged? Maximum Force 0.004580 0.000450 NO RMS Force 0.000696 0.000300 NO Maximum Displacement 0.041820 0.001800 NO RMS Displacement 0.010798 0.001200 NO Predicted change in Energy=-8.400984D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.330549 0.363978 1.323446 2 1 0 -2.635747 1.407190 1.357304 3 1 0 -2.752951 -0.188463 2.161022 4 1 0 -1.243343 0.293159 1.339235 5 6 0 -4.344639 -0.270774 0.037492 6 1 0 -4.701841 0.753195 0.110328 7 1 0 -4.690472 -0.732327 -0.887325 8 1 0 -4.685903 -0.854400 0.890396 9 6 0 -2.303228 -1.654194 -0.097744 10 1 0 -2.690572 -2.096552 -1.014365 11 1 0 -1.214900 -1.622004 -0.123159 12 1 0 -2.632912 -2.237795 0.760530 13 6 0 -2.322099 0.588026 -1.148992 14 1 0 -1.230820 0.550451 -1.075063 15 1 0 -2.642836 0.070234 -2.056839 16 7 0 -2.835752 -0.252407 0.035689 17 1 0 -3.258417 2.136831 -1.840019 18 8 0 -2.799411 1.878723 -1.029658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087466 0.000000 3 H 1.088645 1.790477 0.000000 4 H 1.089624 1.783306 1.784995 0.000000 5 C 2.472478 2.734552 2.655113 3.410365 0.000000 6 H 2.691872 2.500280 2.981650 3.699061 1.086928 7 H 3.414474 3.719917 3.652697 4.229881 1.089917 8 H 2.686944 3.088030 2.407128 3.656441 1.088360 9 C 2.468511 3.405848 2.729953 2.642054 2.469716 10 H 3.413090 4.231315 3.705101 3.653029 2.678770 11 H 2.698419 3.658769 3.104533 2.409825 3.412755 12 H 2.679089 3.693516 2.485065 2.944745 2.705913 13 C 2.482583 2.655357 3.427062 2.727991 2.497188 14 H 2.645188 2.936704 3.651728 2.428001 3.407060 15 H 3.407365 3.666589 4.227221 3.679891 2.720044 16 N 1.514424 2.130946 2.127907 2.129000 1.509000 17 H 3.743189 3.338109 4.655192 4.191337 3.240600 18 O 2.837495 2.438588 3.802085 3.247616 2.854272 6 7 8 9 10 6 H 0.000000 7 H 1.789474 0.000000 8 H 1.786932 1.781914 0.000000 9 C 3.404726 2.678098 2.700598 0.000000 10 H 3.664860 2.424222 3.025294 1.088994 0.000000 11 H 4.225500 3.668116 3.696535 1.089101 1.788029 12 H 3.694490 3.035690 2.478995 1.088998 1.781439 13 C 2.697469 2.724150 3.439079 2.476494 2.713089 14 H 3.673451 3.694585 4.215950 2.639255 3.023439 15 H 3.066358 2.490920 3.703413 2.631927 2.404994 16 N 2.121108 2.126562 2.125084 1.505454 2.127101 17 H 2.793166 3.345217 4.294223 4.280161 4.350366 18 O 2.487090 3.227065 3.836068 3.687297 3.976794 11 12 13 14 15 11 H 0.000000 12 H 1.780691 0.000000 13 C 2.676276 3.424637 0.000000 14 H 2.371905 3.620715 1.094426 0.000000 15 H 2.939692 3.642069 1.093237 1.785576 0.000000 16 N 2.127954 2.123276 1.540660 2.110487 2.126026 17 H 4.610034 5.127520 1.937268 2.685686 2.167204 18 O 3.948101 4.492016 1.381291 2.055929 2.085725 16 17 18 16 N 0.000000 17 H 3.066820 0.000000 18 O 2.382855 0.966433 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.471719 1.251405 -0.841057 2 1 0 0.435032 1.334468 -1.435604 3 1 0 -1.348868 1.188583 -1.482781 4 1 0 -0.558425 2.107259 -0.172269 5 6 0 -0.388701 -1.218813 -0.906456 6 1 0 0.483422 -1.162599 -1.552716 7 1 0 -0.350579 -2.115909 -0.288651 8 1 0 -1.301832 -1.218033 -1.498672 9 6 0 -1.573705 -0.068683 0.929971 10 1 0 -1.521935 -0.988963 1.509896 11 1 0 -1.550219 0.797030 1.590372 12 1 0 -2.489541 -0.055833 0.340908 13 6 0 0.898804 0.030559 0.830595 14 1 0 0.813697 0.929948 1.448352 15 1 0 0.878991 -0.854273 1.472348 16 7 0 -0.395120 -0.008850 -0.004774 17 1 0 2.604355 -0.620129 0.181973 18 8 0 1.985458 0.094199 -0.019757 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5576281 2.6873729 2.6851179 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 285.0261782361 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 150 RedAO= T NBF= 150 NBsUse= 150 1.00D-06 NBFU= 150 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.394027490 A.U. after 13 cycles Convg = 0.3549D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000342723 -0.000712646 -0.001605561 2 1 -0.000986625 0.000667238 -0.000436070 3 1 -0.000309548 -0.000426319 0.000636376 4 1 0.000584734 -0.000046435 -0.000010273 5 6 0.002073676 0.000103401 -0.000478816 6 1 -0.000311304 0.000904562 0.000022004 7 1 -0.000349230 -0.000066820 -0.000680672 8 1 -0.000210471 -0.000464019 0.000887493 9 6 -0.000734615 0.001405354 -0.000109326 10 1 -0.000087469 -0.000675203 -0.001001171 11 1 0.000989007 -0.000017650 -0.000332098 12 1 -0.000281831 -0.000231759 0.000650976 13 6 0.001321448 -0.000949081 0.000571564 14 1 0.000533834 0.000528012 0.000854735 15 1 -0.000997033 -0.000080227 -0.000453955 16 7 -0.000583294 0.000975036 0.001908261 17 1 -0.001499767 0.001322718 0.001312337 18 8 0.001191209 -0.002236163 -0.001735804 ------------------------------------------------------------------- Cartesian Forces: Max 0.002236163 RMS 0.000904004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003824861 RMS 0.000716603 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 -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 18 23 24 25 27 26 28 29 30 DE= -1.22D-04 DEPred=-8.40D-05 R= 1.46D+00 SS= 1.41D+00 RLast= 9.48D-02 DXNew= 2.5085D-01 2.8431D-01 Trust test= 1.46D+00 RLast= 9.48D-02 DXMaxT set to 2.51D-01 ITU= 1 1 0 -1 1 -1 1 1 1 0 -1 0 -1 0 1 0 1 -1 1 0 ITU= 1 1 1 0 -1 -1 1 0 1 0 Eigenvalues --- 0.00068 0.00215 0.00279 0.00320 0.00592 Eigenvalues --- 0.04578 0.04819 0.04889 0.05105 0.05798 Eigenvalues --- 0.05836 0.05846 0.05867 0.05916 0.05977 Eigenvalues --- 0.06492 0.08946 0.14248 0.14708 0.15489 Eigenvalues --- 0.15837 0.15973 0.16003 0.16014 0.16036 Eigenvalues --- 0.16064 0.16279 0.16436 0.17195 0.17784 Eigenvalues --- 0.22609 0.26159 0.28692 0.28776 0.32256 Eigenvalues --- 0.36107 0.37092 0.37171 0.37225 0.37233 Eigenvalues --- 0.37235 0.37238 0.37257 0.37317 0.37419 Eigenvalues --- 0.38061 0.46794 0.69559 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 RFO step: Lambda=-9.63053896D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.75718 -0.90713 -0.85006 Maximum step size ( 0.251) exceeded in Quadratic search. -- Step size scaled by 0.793 Iteration 1 RMS(Cart)= 0.03077633 RMS(Int)= 0.00536089 Iteration 2 RMS(Cart)= 0.00516541 RMS(Int)= 0.00010113 Iteration 3 RMS(Cart)= 0.00011180 RMS(Int)= 0.00001375 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00001375 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05501 0.00097 -0.00078 0.00211 0.00133 2.05635 R2 2.05724 0.00082 -0.00024 0.00130 0.00106 2.05830 R3 2.05909 0.00059 -0.00067 0.00098 0.00030 2.05939 R4 2.86185 -0.00153 0.00099 -0.00319 -0.00220 2.85964 R5 2.05400 0.00096 -0.00017 0.00128 0.00111 2.05510 R6 2.05964 0.00071 -0.00035 0.00101 0.00066 2.06031 R7 2.05670 0.00101 -0.00037 0.00160 0.00123 2.05793 R8 2.85160 -0.00121 0.00169 -0.00533 -0.00364 2.84796 R9 2.05790 0.00115 -0.00072 0.00175 0.00103 2.05893 R10 2.05810 0.00099 -0.00039 0.00152 0.00113 2.05923 R11 2.05791 0.00073 -0.00027 0.00142 0.00114 2.05905 R12 2.84490 -0.00042 0.00082 -0.00404 -0.00322 2.84167 R13 2.06816 0.00057 -0.00127 0.00102 -0.00025 2.06791 R14 2.06592 0.00071 -0.00039 0.00184 0.00145 2.06737 R15 2.91143 -0.00126 0.01120 0.01023 0.02143 2.93285 R16 2.61026 -0.00082 0.00023 -0.00679 -0.00656 2.60370 R17 1.82629 -0.00004 0.00161 -0.00295 -0.00134 1.82495 A1 1.93260 0.00027 -0.00021 0.00098 0.00078 1.93337 A2 1.91976 0.00029 -0.00188 0.00095 -0.00094 1.91882 A3 1.90001 -0.00082 -0.00237 -0.00325 -0.00562 1.89439 A4 1.92092 0.00000 -0.00073 0.00125 0.00051 1.92144 A5 1.89467 0.00014 0.00519 -0.00013 0.00505 1.89972 A6 1.89518 0.00010 0.00010 0.00011 0.00020 1.89537 A7 1.93000 -0.00014 -0.00094 0.00098 0.00003 1.93003 A8 1.92797 0.00004 -0.00260 -0.00114 -0.00375 1.92422 A9 1.89360 -0.00007 0.00401 -0.00021 0.00379 1.89738 A10 1.91598 0.00010 -0.00192 0.00010 -0.00182 1.91417 A11 1.89802 0.00024 0.00086 0.00002 0.00088 1.89891 A12 1.89758 -0.00016 0.00076 0.00025 0.00101 1.89859 A13 1.92602 -0.00035 -0.00068 -0.00104 -0.00173 1.92429 A14 1.91560 -0.00001 -0.00193 0.00101 -0.00093 1.91467 A15 1.90395 0.00050 0.00262 0.00107 0.00368 1.90763 A16 1.91427 0.00014 -0.00155 0.00049 -0.00106 1.91321 A17 1.90501 0.00005 0.00002 -0.00058 -0.00056 1.90445 A18 1.89870 -0.00032 0.00159 -0.00095 0.00064 1.89934 A19 1.90962 0.00086 0.00010 0.00162 0.00169 1.91131 A20 1.83565 -0.00002 -0.00302 -0.00369 -0.00670 1.82895 A21 1.95067 0.00077 -0.00853 -0.00450 -0.01299 1.93768 A22 1.85706 0.00024 -0.00132 -0.00218 -0.00355 1.85351 A23 1.99647 0.00078 0.00203 0.00542 0.00738 2.00385 A24 1.90507 -0.00276 0.01088 0.00269 0.01355 1.91863 A25 1.91506 -0.00022 0.00214 -0.00062 0.00150 1.91656 A26 1.91383 0.00041 0.00113 0.00252 0.00364 1.91747 A27 1.89717 -0.00012 -0.00278 -0.00112 -0.00390 1.89327 A28 1.92035 0.00017 0.00165 0.00042 0.00207 1.92241 A29 1.91870 -0.00001 -0.00176 0.00044 -0.00132 1.91738 A30 1.89848 -0.00023 -0.00044 -0.00165 -0.00208 1.89640 A31 4.15168 -0.00382 -0.08054 -0.06332 -0.14385 4.00782 A32 4.12945 -0.00089 0.11904 0.08311 0.20215 4.33161 D1 -1.13242 0.00019 -0.01532 -0.01180 -0.02712 -1.15954 D2 3.03967 -0.00014 -0.01942 -0.01353 -0.03294 3.00673 D3 0.96628 -0.00002 -0.01790 -0.01233 -0.03022 0.93606 D4 0.97269 0.00012 -0.01390 -0.01261 -0.02651 0.94617 D5 -1.13840 -0.00021 -0.01799 -0.01434 -0.03234 -1.17074 D6 3.07139 -0.00010 -0.01647 -0.01315 -0.02962 3.04177 D7 3.06088 0.00026 -0.01172 -0.01112 -0.02285 3.03803 D8 0.94979 -0.00007 -0.01582 -0.01285 -0.02867 0.92111 D9 -1.12360 0.00005 -0.01430 -0.01166 -0.02595 -1.14955 D10 1.05816 -0.00028 -0.02539 -0.01654 -0.04194 1.01622 D11 -3.11787 0.00020 -0.02160 -0.01354 -0.03514 3.13017 D12 -1.02740 0.00001 -0.02221 -0.01504 -0.03725 -1.06465 D13 -3.12486 -0.00035 -0.02367 -0.01546 -0.03914 3.11919 D14 -1.01771 0.00012 -0.01988 -0.01247 -0.03234 -1.05005 D15 1.07276 -0.00006 -0.02049 -0.01396 -0.03445 1.03831 D16 -1.03928 -0.00019 -0.02505 -0.01518 -0.04023 -1.07951 D17 1.06787 0.00028 -0.02125 -0.01218 -0.03343 1.03444 D18 -3.12485 0.00010 -0.02186 -0.01368 -0.03554 3.12280 D19 3.11873 0.00008 0.02569 -0.02186 0.00384 3.12256 D20 1.01083 -0.00002 0.02129 -0.02296 -0.00167 1.00916 D21 -1.09188 0.00003 0.02272 -0.02273 -0.00001 -1.09189 D22 -1.05876 -0.00001 0.02646 -0.02283 0.00363 -1.05513 D23 3.11653 -0.00011 0.02206 -0.02394 -0.00187 3.11465 D24 1.01382 -0.00006 0.02349 -0.02370 -0.00021 1.01361 D25 1.02949 -0.00001 0.02554 -0.02314 0.00240 1.03189 D26 -1.07841 -0.00011 0.02114 -0.02425 -0.00311 -1.08151 D27 3.10207 -0.00006 0.02257 -0.02401 -0.00144 3.10062 D28 1.04349 -0.00036 0.00975 -0.01323 -0.00350 1.03999 D29 3.13993 -0.00071 0.00958 -0.01442 -0.00486 3.13508 D30 -1.03953 -0.00065 0.01026 -0.01466 -0.00442 -1.04395 D31 3.06857 0.00070 0.00787 -0.01406 -0.00619 3.06238 D32 -1.11817 0.00036 0.00770 -0.01525 -0.00755 -1.12572 D33 0.98556 0.00042 0.00839 -0.01549 -0.00712 0.97844 D34 -1.05197 0.00017 0.01587 -0.00725 0.00864 -1.04332 D35 1.04448 -0.00017 0.01570 -0.00845 0.00728 1.05176 D36 -3.13498 -0.00012 0.01638 -0.00869 0.00772 -3.12726 Item Value Threshold Converged? Maximum Force 0.003825 0.000450 NO RMS Force 0.000717 0.000300 NO Maximum Displacement 0.159796 0.001800 NO RMS Displacement 0.031915 0.001200 NO Predicted change in Energy=-2.271036D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.329221 0.366385 1.323133 2 1 0 -2.608172 1.418137 1.334198 3 1 0 -2.775208 -0.160468 2.165680 4 1 0 -1.244176 0.269320 1.352859 5 6 0 -4.341020 -0.263492 0.033564 6 1 0 -4.698123 0.757748 0.144173 7 1 0 -4.686639 -0.690518 -0.908179 8 1 0 -4.689028 -0.876467 0.863681 9 6 0 -2.304853 -1.652849 -0.098012 10 1 0 -2.689188 -2.095712 -1.016299 11 1 0 -1.215821 -1.622365 -0.120926 12 1 0 -2.636503 -2.238314 0.759002 13 6 0 -2.310278 0.594018 -1.153772 14 1 0 -1.220144 0.552381 -1.068041 15 1 0 -2.625634 0.070978 -2.061418 16 7 0 -2.833997 -0.251807 0.037446 17 1 0 -3.342977 2.065912 -1.799264 18 8 0 -2.765411 1.889983 -1.045549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088172 0.000000 3 H 1.089204 1.791998 0.000000 4 H 1.089783 1.783427 1.785904 0.000000 5 C 2.471249 2.742679 2.647319 3.408060 0.000000 6 H 2.674848 2.494027 2.937211 3.691779 1.087514 7 H 3.413681 3.714123 3.658296 4.228963 1.090268 8 H 2.706376 3.133139 2.422925 3.663213 1.089009 9 C 2.469322 3.402085 2.751860 2.631500 2.468522 10 H 3.415325 4.228302 3.725260 3.646141 2.681006 11 H 2.698165 3.647010 3.130080 2.398191 3.411345 12 H 2.682746 3.701525 2.513051 2.929073 2.707686 13 C 2.487415 2.637784 3.435719 2.743210 2.503798 14 H 2.642415 2.906356 3.658323 2.437511 3.408673 15 H 3.410324 3.653129 4.236071 3.688503 2.728254 16 N 1.513258 2.126329 2.131004 2.128242 1.507073 17 H 3.696681 3.283007 4.582565 4.191490 3.127534 18 O 2.849958 2.431164 3.810044 3.270025 2.878278 6 7 8 9 10 6 H 0.000000 7 H 1.790266 0.000000 8 H 1.785619 1.781592 0.000000 9 C 3.405491 2.693576 2.685500 0.000000 10 H 3.677601 2.444601 3.003372 1.089538 0.000000 11 H 4.226304 3.678951 3.686324 1.089700 1.787893 12 H 3.688452 3.062388 2.465450 1.089603 1.781798 13 C 2.722732 2.712460 3.448317 2.482553 2.719765 14 H 3.688899 3.686046 4.219753 2.642080 3.028723 15 H 3.103465 2.481446 3.702897 2.632384 2.406421 16 N 2.122630 2.125783 2.124618 1.503749 2.128694 17 H 2.706410 3.193331 4.190551 4.219140 4.284809 18 O 2.536290 3.220089 3.872816 3.696160 3.986531 11 12 13 14 15 11 H 0.000000 12 H 1.781012 0.000000 13 C 2.678986 3.433254 0.000000 14 H 2.372038 3.623829 1.094293 0.000000 15 H 2.936068 3.645232 1.094003 1.787163 0.000000 16 N 2.126501 2.122701 1.551999 2.115028 2.133737 17 H 4.576571 5.056698 1.910392 2.707745 2.136134 18 O 3.948765 4.507312 1.377818 2.043902 2.088135 16 17 18 16 N 0.000000 17 H 3.000730 0.000000 18 O 2.401009 0.965723 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.472579 1.065341 -1.067581 2 1 0 0.448400 1.042427 -1.646709 3 1 0 -1.334562 0.872366 -1.704848 4 1 0 -0.578983 2.032476 -0.576709 5 6 0 -0.398556 -1.369927 -0.653985 6 1 0 0.448639 -1.431797 -1.333043 7 1 0 -0.322683 -2.130184 0.123792 8 1 0 -1.330937 -1.497790 -1.201943 9 6 0 -1.570019 0.116674 0.930721 10 1 0 -1.519005 -0.672873 1.679790 11 1 0 -1.539235 1.094526 1.410622 12 1 0 -2.491148 0.019623 0.356842 13 6 0 0.908373 0.188472 0.806266 14 1 0 0.823955 1.193296 1.231329 15 1 0 0.883400 -0.552020 1.611183 16 7 0 -0.399734 -0.009710 -0.005079 17 1 0 2.516499 -0.673130 0.239547 18 8 0 1.998810 0.095961 -0.030854 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5495860 2.6777128 2.6740862 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.7790746192 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 150 RedAO= T NBF= 150 NBsUse= 150 1.00D-06 NBFU= 150 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.394066231 A.U. after 13 cycles Convg = 0.3675D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000381220 -0.000115537 -0.001626316 2 1 -0.000821193 0.000331169 0.000079653 3 1 -0.000267371 -0.000474524 0.000172976 4 1 0.000485673 -0.000044704 0.000037242 5 6 0.001659564 -0.000072294 -0.000312473 6 1 -0.000106835 0.000818893 -0.000061330 7 1 -0.000349989 -0.000199403 -0.000528220 8 1 -0.000147860 -0.000165140 0.000672464 9 6 -0.000358361 0.000514743 0.000188798 10 1 -0.000239570 -0.000262550 -0.000754612 11 1 0.000586718 -0.000058803 -0.000311411 12 1 -0.000150124 -0.000100629 0.000400629 13 6 0.004439040 -0.003559059 0.004169857 14 1 0.000026315 0.000347056 0.000634753 15 1 -0.001102560 0.000557674 0.000126451 16 7 -0.000007420 0.001813102 0.000308390 17 1 -0.002657811 0.005505274 0.001585540 18 8 -0.000606994 -0.004835269 -0.004782392 ------------------------------------------------------------------- Cartesian Forces: Max 0.005505274 RMS 0.001678415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005549093 RMS 0.000992974 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 Swaping is turned off. Update second derivatives using D2CorX and points 27 28 29 30 31 DE= -3.87D-05 DEPred=-2.27D-04 R= 1.71D-01 Trust test= 1.71D-01 RLast= 2.88D-01 DXMaxT set to 2.51D-01 ITU= 0 1 1 0 -1 1 -1 1 1 1 0 -1 0 -1 0 1 0 1 -1 1 ITU= 0 1 1 1 0 -1 -1 1 0 1 0 Eigenvalues --- 0.00193 0.00280 0.00306 0.00425 0.00717 Eigenvalues --- 0.02649 0.04724 0.04866 0.05004 0.05785 Eigenvalues --- 0.05796 0.05833 0.05845 0.05898 0.06083 Eigenvalues --- 0.06404 0.07373 0.14206 0.14714 0.15441 Eigenvalues --- 0.15879 0.15973 0.16000 0.16018 0.16034 Eigenvalues --- 0.16064 0.16172 0.16418 0.16899 0.17908 Eigenvalues --- 0.22944 0.26867 0.28573 0.28806 0.31102 Eigenvalues --- 0.36495 0.37093 0.37186 0.37224 0.37232 Eigenvalues --- 0.37235 0.37237 0.37256 0.37333 0.37538 Eigenvalues --- 0.38097 0.46954 0.77621 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 29 28 RFO step: Lambda=-3.49627983D-04. EnCoef did 100 forward-backward iterations Matrix for removal 3 Erem= -289.394027490178 Crem= 0.279D-02 DidBck=T Rises=F En-DIIS coefs: 0.55257 0.00279 0.00569 0.43895 RFO step: Lambda=-1.86971974D-03 EMin= 1.92565583D-03 Iteration 1 RMS(Cart)= 0.04090374 RMS(Int)= 0.01435908 Iteration 2 RMS(Cart)= 0.01673610 RMS(Int)= 0.00090743 Iteration 3 RMS(Cart)= 0.00104995 RMS(Int)= 0.00001111 Iteration 4 RMS(Cart)= 0.00000356 RMS(Int)= 0.00001073 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001073 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05635 -0.00047 -0.00028 0.00428 0.00400 2.06034 R2 2.05830 0.00048 -0.00033 0.00274 0.00241 2.06071 R3 2.05939 0.00048 0.00015 0.00138 0.00153 2.06092 R4 2.85964 -0.00186 0.00052 -0.00629 -0.00577 2.85387 R5 2.05510 0.00079 -0.00039 0.00292 0.00252 2.05763 R6 2.06031 0.00065 -0.00013 0.00256 0.00242 2.06273 R7 2.05793 0.00065 -0.00035 0.00341 0.00305 2.06098 R8 2.84796 -0.00106 0.00098 -0.00755 -0.00657 2.84139 R9 2.05893 0.00083 -0.00012 0.00296 0.00284 2.06177 R10 2.05923 0.00060 -0.00029 0.00309 0.00280 2.06203 R11 2.05905 0.00041 -0.00036 0.00299 0.00262 2.06168 R12 2.84167 -0.00010 0.00114 -0.00620 -0.00506 2.83661 R13 2.06791 0.00006 0.00066 -0.00010 0.00056 2.06847 R14 2.06737 -0.00006 -0.00041 0.00385 0.00344 2.07081 R15 2.93285 -0.00235 -0.01395 0.03524 0.02129 2.95414 R16 2.60370 0.00252 0.00296 -0.01654 -0.01357 2.59013 R17 1.82495 0.00135 0.00001 -0.00307 -0.00305 1.82190 A1 1.93337 0.00026 -0.00022 0.00199 0.00177 1.93514 A2 1.91882 0.00012 0.00116 0.00209 0.00325 1.92207 A3 1.89439 -0.00022 0.00320 -0.01172 -0.00852 1.88587 A4 1.92144 0.00011 0.00004 0.00002 0.00007 1.92150 A5 1.89972 -0.00046 -0.00411 0.00640 0.00229 1.90202 A6 1.89537 0.00017 -0.00009 0.00107 0.00099 1.89636 A7 1.93003 -0.00005 0.00027 -0.00066 -0.00039 1.92965 A8 1.92422 0.00009 0.00271 -0.00559 -0.00288 1.92134 A9 1.89738 -0.00031 -0.00316 0.00479 0.00163 1.89902 A10 1.91417 0.00004 0.00157 -0.00177 -0.00020 1.91397 A11 1.89891 0.00030 -0.00071 0.00287 0.00217 1.90107 A12 1.89859 -0.00008 -0.00082 0.00056 -0.00026 1.89833 A13 1.92429 -0.00014 0.00094 -0.00372 -0.00278 1.92151 A14 1.91467 0.00014 0.00110 -0.00120 -0.00010 1.91457 A15 1.90763 -0.00010 -0.00252 0.00540 0.00289 1.91052 A16 1.91321 0.00009 0.00106 -0.00067 0.00040 1.91361 A17 1.90445 0.00017 0.00028 -0.00096 -0.00067 1.90378 A18 1.89934 -0.00016 -0.00091 0.00123 0.00031 1.89965 A19 1.91131 0.00080 -0.00056 0.00860 0.00806 1.91937 A20 1.82895 -0.00018 0.00419 -0.00607 -0.00190 1.82706 A21 1.93768 0.00031 0.00916 -0.02438 -0.01526 1.92242 A22 1.85351 -0.00060 0.00220 -0.00308 -0.00084 1.85267 A23 2.00385 -0.00113 -0.00413 0.00932 0.00524 2.00908 A24 1.91863 0.00085 -0.01063 0.01538 0.00475 1.92337 A25 1.91656 -0.00006 -0.00149 -0.00072 -0.00219 1.91437 A26 1.91747 -0.00005 -0.00194 0.00788 0.00595 1.92342 A27 1.89327 0.00029 0.00280 -0.00182 0.00098 1.89424 A28 1.92241 0.00021 -0.00152 -0.00001 -0.00152 1.92089 A29 1.91738 -0.00020 0.00122 -0.00174 -0.00053 1.91685 A30 1.89640 -0.00020 0.00101 -0.00364 -0.00264 1.89376 A31 4.00782 -0.00485 0.09641 -0.30349 -0.20708 3.80074 A32 4.33161 -0.00555 -0.14995 -0.11593 -0.26588 4.06573 D1 -1.15954 0.00021 0.01852 -0.00099 0.01753 -1.14201 D2 3.00673 0.00001 0.02258 -0.00557 0.01701 3.02374 D3 0.93606 0.00011 0.02082 -0.00464 0.01617 0.95223 D4 0.94617 0.00012 0.01771 -0.00176 0.01595 0.96213 D5 -1.17074 -0.00007 0.02177 -0.00634 0.01544 -1.15531 D6 3.04177 0.00002 0.02001 -0.00541 0.01460 3.05637 D7 3.03803 0.00009 0.01532 0.00264 0.01796 3.05599 D8 0.92111 -0.00010 0.01938 -0.00195 0.01744 0.93856 D9 -1.14955 -0.00001 0.01763 -0.00102 0.01660 -1.13295 D10 1.01622 0.00011 0.02789 -0.03124 -0.00335 1.01288 D11 3.13017 0.00016 0.02357 -0.02190 0.00166 3.13184 D12 -1.06465 -0.00009 0.02462 -0.02749 -0.00287 -1.06752 D13 3.11919 0.00005 0.02594 -0.02749 -0.00155 3.11764 D14 -1.05005 0.00010 0.02162 -0.01815 0.00346 -1.04659 D15 1.03831 -0.00015 0.02267 -0.02374 -0.00107 1.03724 D16 -1.07951 0.00023 0.02695 -0.02763 -0.00067 -1.08018 D17 1.03444 0.00027 0.02263 -0.01829 0.00434 1.03877 D18 3.12280 0.00003 0.02368 -0.02388 -0.00020 3.12260 D19 3.12256 -0.00006 -0.01026 -0.00140 -0.01167 3.11089 D20 1.00916 -0.00010 -0.00621 -0.00560 -0.01181 0.99735 D21 -1.09189 0.00014 -0.00741 -0.00119 -0.00860 -1.10049 D22 -1.05513 -0.00018 -0.01048 -0.00324 -0.01372 -1.06885 D23 3.11465 -0.00022 -0.00643 -0.00744 -0.01386 3.10079 D24 1.01361 0.00002 -0.00762 -0.00303 -0.01066 1.00295 D25 1.03189 -0.00008 -0.00957 -0.00388 -0.01345 1.01844 D26 -1.08151 -0.00011 -0.00552 -0.00808 -0.01359 -1.09511 D27 3.10062 0.00013 -0.00671 -0.00367 -0.01039 3.09024 D28 1.03999 -0.00029 -0.00187 0.02714 0.02529 1.06527 D29 3.13508 -0.00030 -0.00124 0.02412 0.02289 -3.12521 D30 -1.04395 -0.00028 -0.00174 0.02081 0.01909 -1.02486 D31 3.06238 0.00027 0.00038 0.03277 0.03316 3.09553 D32 -1.12572 0.00026 0.00101 0.02975 0.03076 -1.09496 D33 0.97844 0.00028 0.00051 0.02643 0.02696 1.00540 D34 -1.04332 -0.00098 -0.00954 0.05150 0.04193 -1.00139 D35 1.05176 -0.00099 -0.00891 0.04848 0.03954 1.09130 D36 -3.12726 -0.00098 -0.00941 0.04517 0.03573 -3.09153 Item Value Threshold Converged? Maximum Force 0.005549 0.000450 NO RMS Force 0.000993 0.000300 NO Maximum Displacement 0.300847 0.001800 NO RMS Displacement 0.050838 0.001200 NO Predicted change in Energy=-7.660851D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.339400 0.375548 1.310591 2 1 0 -2.641036 1.423248 1.302485 3 1 0 -2.777042 -0.148246 2.161033 4 1 0 -1.252005 0.298332 1.342175 5 6 0 -4.335611 -0.277090 0.021971 6 1 0 -4.696849 0.745629 0.117622 7 1 0 -4.678118 -0.718507 -0.915751 8 1 0 -4.687595 -0.878617 0.860860 9 6 0 -2.303372 -1.663187 -0.082979 10 1 0 -2.691471 -2.123627 -0.992782 11 1 0 -1.213121 -1.631192 -0.114666 12 1 0 -2.628311 -2.236295 0.786633 13 6 0 -2.299957 0.570811 -1.176487 14 1 0 -1.209914 0.511253 -1.096592 15 1 0 -2.638205 0.048722 -2.078618 16 7 0 -2.832124 -0.263195 0.033895 17 1 0 -3.381687 2.225113 -1.666865 18 8 0 -2.710576 1.874171 -1.070247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090287 0.000000 3 H 1.090478 1.795884 0.000000 4 H 1.090591 1.787854 1.787653 0.000000 5 C 2.464008 2.720744 2.649778 3.403333 0.000000 6 H 2.667902 2.467678 2.942822 3.683281 1.088850 7 H 3.409275 3.695590 3.661405 4.227345 1.091551 8 H 2.699853 3.111594 2.423655 3.663353 1.090624 9 C 2.469772 3.399943 2.748636 2.642724 2.462169 10 H 3.416922 4.225059 3.722366 3.659231 2.672569 11 H 2.706819 3.657440 3.134292 2.418049 3.406201 12 H 2.679500 3.695744 2.504205 2.937206 2.708887 13 C 2.495043 2.643537 3.447274 2.741552 2.509806 14 H 2.662458 2.938608 3.674637 2.448406 3.412133 15 H 3.418017 3.649820 4.246495 3.699416 2.720260 16 N 1.510205 2.118944 2.130954 2.126895 1.503599 17 H 3.656842 3.163635 4.544363 4.159609 3.165937 18 O 2.837611 2.416201 3.812580 3.229625 2.908883 6 7 8 9 10 6 H 0.000000 7 H 1.792179 0.000000 8 H 1.786243 1.783836 0.000000 9 C 3.401671 2.688001 2.681586 0.000000 10 H 3.672488 2.434556 2.995088 1.091040 0.000000 11 H 4.223695 3.671639 3.686460 1.091181 1.788602 12 H 3.690297 3.066513 2.467681 1.090992 1.784098 13 C 2.729537 2.717715 3.457230 2.487272 2.728925 14 H 3.699725 3.684216 4.225828 2.636523 3.024629 15 H 3.089849 2.470252 3.701417 2.650533 2.429193 16 N 2.121777 2.125284 2.122590 1.501072 2.129568 17 H 2.665130 3.302999 4.210455 4.334782 4.454473 18 O 2.574863 3.258384 3.900720 3.695053 3.998594 11 12 13 14 15 11 H 0.000000 12 H 1.783607 0.000000 13 C 2.675349 3.441149 0.000000 14 H 2.356748 3.620416 1.094588 0.000000 15 H 2.951285 3.664842 1.095823 1.793969 0.000000 16 N 2.124772 2.121622 1.563263 2.123519 2.144203 17 H 4.688612 5.146979 2.036498 2.824734 2.336447 18 O 3.929768 4.511175 1.370635 2.027369 2.086699 16 17 18 16 N 0.000000 17 H 3.063703 0.000000 18 O 2.408783 0.964107 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.441275 0.048490 -1.508401 2 1 0 0.481278 -0.393281 -1.885840 3 1 0 -1.311005 -0.504851 -1.864108 4 1 0 -0.510317 1.092717 -1.815341 5 6 0 -0.431034 -1.444004 0.452132 6 1 0 0.419604 -1.964989 0.015571 7 1 0 -0.379874 -1.472622 1.542108 8 1 0 -1.362644 -1.900978 0.116364 9 6 0 -1.575864 0.732297 0.576039 10 1 0 -1.555265 0.655902 1.664206 11 1 0 -1.518727 1.778864 0.272545 12 1 0 -2.496658 0.289338 0.193691 13 6 0 0.909414 0.677472 0.492914 14 1 0 0.833067 1.709572 0.136453 15 1 0 0.872730 0.656000 1.587913 16 7 0 -0.405208 -0.010152 0.000234 17 1 0 2.584613 -0.480430 0.475722 18 8 0 2.001527 0.065037 -0.064628 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5568768 2.6687712 2.6607342 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.5146557163 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 150 RedAO= T NBF= 150 NBsUse= 150 1.00D-06 NBFU= 150 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.392516656 A.U. after 13 cycles Convg = 0.8845D-08 -V/T = 2.0098 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000365839 0.001189987 -0.000845778 2 1 0.000454948 -0.001103526 0.000633217 3 1 -0.000011545 -0.000176945 -0.000522107 4 1 -0.000046774 0.000227094 0.000113880 5 6 -0.000112988 -0.000416443 -0.000378662 6 1 0.000103157 0.000103896 -0.000099882 7 1 -0.000111542 0.000262144 0.000237711 8 1 -0.000070718 0.000487351 -0.000121244 9 6 0.000834473 -0.000879825 0.000017043 10 1 0.000007781 0.000251714 0.000004188 11 1 -0.000265202 -0.000238037 -0.000015641 12 1 0.000188135 0.000238741 -0.000382161 13 6 -0.007178560 0.001215281 -0.005176994 14 1 -0.000932451 0.001054899 0.000478852 15 1 -0.000625181 0.000111078 0.001099270 16 7 0.000181071 0.003091006 -0.002171217 17 1 -0.001790015 -0.012196942 -0.006220151 18 8 0.009741249 0.006778526 0.013349675 ------------------------------------------------------------------- Cartesian Forces: Max 0.013349675 RMS 0.003374100 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.016938412 RMS 0.002572740 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 -- RFO/linear search Update second derivatives using D2CorX and points 27 28 29 30 32 31 DE= 1.55D-03 DEPred=-7.66D-04 R=-2.02D+00 Trust test=-2.02D+00 RLast= 3.57D-01 DXMaxT set to 1.25D-01 ITU= -1 0 1 1 0 -1 1 -1 1 1 1 0 -1 0 -1 0 1 0 1 -1 ITU= 1 0 1 1 1 0 -1 -1 1 0 1 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.66625. Iteration 1 RMS(Cart)= 0.03432520 RMS(Int)= 0.00401355 Iteration 2 RMS(Cart)= 0.00437543 RMS(Int)= 0.00006622 Iteration 3 RMS(Cart)= 0.00008072 RMS(Int)= 0.00000063 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06034 0.00088 -0.00266 0.00000 -0.00266 2.05768 R2 2.06071 -0.00032 -0.00160 0.00000 -0.00160 2.05910 R3 2.06092 -0.00006 -0.00102 0.00000 -0.00102 2.05990 R4 2.85387 0.00062 0.00384 0.00000 0.00384 2.85772 R5 2.05763 0.00005 -0.00168 0.00000 -0.00168 2.05595 R6 2.06273 -0.00028 -0.00162 0.00000 -0.00162 2.06112 R7 2.06098 -0.00034 -0.00203 0.00000 -0.00203 2.05895 R8 2.84139 0.00019 0.00437 0.00000 0.00437 2.84576 R9 2.06177 -0.00011 -0.00189 0.00000 -0.00189 2.05988 R10 2.06203 -0.00027 -0.00186 0.00000 -0.00186 2.06017 R11 2.06168 -0.00049 -0.00175 0.00000 -0.00175 2.05993 R12 2.83661 0.00088 0.00337 0.00000 0.00337 2.83999 R13 2.06847 -0.00095 -0.00037 0.00000 -0.00037 2.06810 R14 2.07081 -0.00076 -0.00229 0.00000 -0.00229 2.06851 R15 2.95414 -0.00527 -0.01418 0.00000 -0.01418 2.93996 R16 2.59013 -0.00908 0.00904 0.00000 0.00904 2.59917 R17 1.82190 0.00066 0.00203 0.00000 0.00203 1.82393 A1 1.93514 -0.00036 -0.00118 0.00000 -0.00118 1.93396 A2 1.92207 -0.00064 -0.00217 0.00000 -0.00217 1.91991 A3 1.88587 0.00172 0.00568 0.00000 0.00568 1.89154 A4 1.92150 0.00014 -0.00004 0.00000 -0.00004 1.92146 A5 1.90202 -0.00101 -0.00153 0.00000 -0.00153 1.90049 A6 1.89636 0.00019 -0.00066 0.00000 -0.00066 1.89570 A7 1.92965 -0.00011 0.00026 0.00000 0.00026 1.92991 A8 1.92134 -0.00009 0.00192 0.00000 0.00192 1.92326 A9 1.89902 -0.00036 -0.00109 0.00000 -0.00109 1.89793 A10 1.91397 -0.00007 0.00013 0.00000 0.00013 1.91410 A11 1.90107 0.00034 -0.00144 0.00000 -0.00144 1.89963 A12 1.89833 0.00030 0.00017 0.00000 0.00017 1.89850 A13 1.92151 -0.00004 0.00185 0.00000 0.00185 1.92337 A14 1.91457 0.00013 0.00007 0.00000 0.00007 1.91464 A15 1.91052 -0.00038 -0.00193 0.00000 -0.00192 1.90860 A16 1.91361 -0.00015 -0.00026 0.00000 -0.00026 1.91334 A17 1.90378 0.00038 0.00045 0.00000 0.00045 1.90423 A18 1.89965 0.00006 -0.00021 0.00000 -0.00021 1.89944 A19 1.91937 0.00097 -0.00537 0.00000 -0.00537 1.91400 A20 1.82706 0.00127 0.00126 0.00000 0.00126 1.82832 A21 1.92242 0.00133 0.01017 0.00000 0.01017 1.93259 A22 1.85267 0.00039 0.00056 0.00000 0.00056 1.85323 A23 2.00908 0.00324 -0.00349 0.00000 -0.00349 2.00560 A24 1.92337 -0.00752 -0.00316 0.00000 -0.00316 1.92021 A25 1.91437 -0.00029 0.00146 0.00000 0.00146 1.91583 A26 1.92342 0.00050 -0.00397 0.00000 -0.00397 1.91946 A27 1.89424 -0.00024 -0.00065 0.00000 -0.00065 1.89359 A28 1.92089 0.00027 0.00101 0.00000 0.00101 1.92190 A29 1.91685 -0.00011 0.00035 0.00000 0.00035 1.91720 A30 1.89376 -0.00013 0.00176 0.00000 0.00176 1.89552 A31 3.80074 0.00868 0.13797 0.00000 0.13797 3.93871 A32 4.06573 0.01694 0.17714 0.00000 0.17714 4.24287 D1 -1.14201 0.00051 -0.01168 0.00000 -0.01168 -1.15369 D2 3.02374 0.00005 -0.01133 0.00000 -0.01133 3.01241 D3 0.95223 0.00006 -0.01077 0.00000 -0.01077 0.94146 D4 0.96213 0.00051 -0.01063 0.00000 -0.01063 0.95150 D5 -1.15531 0.00004 -0.01028 0.00000 -0.01028 -1.16559 D6 3.05637 0.00005 -0.00973 0.00000 -0.00972 3.04665 D7 3.05599 0.00018 -0.01196 0.00000 -0.01196 3.04403 D8 0.93856 -0.00028 -0.01162 0.00000 -0.01162 0.92693 D9 -1.13295 -0.00027 -0.01106 0.00000 -0.01106 -1.14401 D10 1.01288 -0.00032 0.00223 0.00000 0.00223 1.01511 D11 3.13184 0.00029 -0.00111 0.00000 -0.00111 3.13073 D12 -1.06752 0.00022 0.00191 0.00000 0.00191 -1.06561 D13 3.11764 -0.00046 0.00103 0.00000 0.00103 3.11867 D14 -1.04659 0.00014 -0.00231 0.00000 -0.00231 -1.04890 D15 1.03724 0.00008 0.00072 0.00000 0.00072 1.03796 D16 -1.08018 -0.00017 0.00045 0.00000 0.00045 -1.07974 D17 1.03877 0.00043 -0.00289 0.00000 -0.00289 1.03588 D18 3.12260 0.00037 0.00013 0.00000 0.00013 3.12274 D19 3.11089 0.00008 0.00778 0.00000 0.00777 3.11867 D20 0.99735 -0.00005 0.00787 0.00000 0.00787 1.00522 D21 -1.10049 0.00001 0.00573 0.00000 0.00573 -1.09476 D22 -1.06885 0.00003 0.00914 0.00000 0.00914 -1.05971 D23 3.10079 -0.00010 0.00924 0.00000 0.00924 3.11003 D24 1.00295 -0.00004 0.00710 0.00000 0.00710 1.01005 D25 1.01844 0.00012 0.00896 0.00000 0.00896 1.02740 D26 -1.09511 -0.00001 0.00906 0.00000 0.00906 -1.08605 D27 3.09024 0.00005 0.00692 0.00000 0.00692 3.09716 D28 1.06527 -0.00053 -0.01685 0.00000 -0.01685 1.04843 D29 -3.12521 -0.00110 -0.01525 0.00000 -0.01525 -3.14047 D30 -1.02486 -0.00092 -0.01272 0.00000 -0.01272 -1.03758 D31 3.09553 0.00131 -0.02209 0.00000 -0.02209 3.07344 D32 -1.09496 0.00074 -0.02050 0.00000 -0.02050 -1.11545 D33 1.00540 0.00092 -0.01796 0.00000 -0.01796 0.98744 D34 -1.00139 0.00093 -0.02794 0.00000 -0.02794 -1.02933 D35 1.09130 0.00036 -0.02634 0.00000 -0.02634 1.06496 D36 -3.09153 0.00054 -0.02381 0.00000 -0.02381 -3.11534 Item Value Threshold Converged? Maximum Force 0.016938 0.000450 NO RMS Force 0.002573 0.000300 NO Maximum Displacement 0.213590 0.001800 NO RMS Displacement 0.035157 0.001200 NO Predicted change in Energy=-7.031944D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.332284 0.368979 1.319607 2 1 0 -2.618317 1.419604 1.324707 3 1 0 -2.776035 -0.157103 2.164364 4 1 0 -1.246469 0.277999 1.350329 5 6 0 -4.338751 -0.266903 0.029310 6 1 0 -4.696788 0.754973 0.135320 7 1 0 -4.683222 -0.698105 -0.911447 8 1 0 -4.688651 -0.876321 0.861954 9 6 0 -2.304506 -1.656122 -0.093371 10 1 0 -2.690005 -2.104231 -1.009217 11 1 0 -1.215036 -1.625610 -0.118825 12 1 0 -2.634485 -2.237763 0.767473 13 6 0 -2.305571 0.587053 -1.160638 14 1 0 -1.215477 0.538894 -1.076559 15 1 0 -2.628539 0.064860 -2.066826 16 7 0 -2.832900 -0.255217 0.036396 17 1 0 -3.364075 2.112086 -1.757808 18 8 0 -2.745285 1.885798 -1.052492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088878 0.000000 3 H 1.089629 1.793295 0.000000 4 H 1.090053 1.784905 1.786488 0.000000 5 C 2.468831 2.735372 2.648131 3.406497 0.000000 6 H 2.672529 2.485241 2.939081 3.688964 1.087960 7 H 3.412211 3.707952 3.659325 4.228437 1.090696 8 H 2.704197 3.125971 2.423147 3.663274 1.089548 9 C 2.469477 3.401399 2.750776 2.635249 2.466401 10 H 3.415868 4.227264 3.724289 3.650518 2.678186 11 H 2.701058 3.650522 3.131483 2.404814 3.409637 12 H 2.681656 3.699609 2.510077 2.931786 2.708080 13 C 2.489957 2.639676 3.439585 2.742657 2.505801 14 H 2.649102 2.917137 3.663787 2.441068 3.409853 15 H 3.412944 3.652114 4.239575 3.692222 2.725560 16 N 1.512239 2.123869 2.130987 2.127793 1.505914 17 H 3.684224 3.246165 4.569294 4.184334 3.131034 18 O 2.845727 2.425805 3.810847 3.256534 2.888520 6 7 8 9 10 6 H 0.000000 7 H 1.790905 0.000000 8 H 1.785828 1.782341 0.000000 9 C 3.404217 2.691716 2.684191 0.000000 10 H 3.675893 2.441242 3.000605 1.090039 0.000000 11 H 4.225442 3.676523 3.686375 1.090194 1.788130 12 H 3.689062 3.063763 2.466181 1.090066 1.782566 13 C 2.724999 2.714213 3.451291 2.484128 2.722816 14 H 3.692541 3.685469 4.221800 2.640215 3.027355 15 H 3.098928 2.477648 3.702382 2.638428 2.413974 16 N 2.122345 2.125617 2.123941 1.502855 2.128986 17 H 2.683620 3.217710 4.189061 4.253520 4.334985 18 O 2.549123 3.232963 3.882148 3.695862 3.990647 11 12 13 14 15 11 H 0.000000 12 H 1.781878 0.000000 13 C 2.677782 3.435896 0.000000 14 H 2.366924 3.622687 1.094391 0.000000 15 H 2.941154 3.651761 1.094611 1.789436 0.000000 16 N 2.125924 2.122341 1.555759 2.117861 2.137231 17 H 4.612484 5.082375 1.950069 2.748728 2.197190 18 O 3.942509 4.508692 1.375421 2.038391 2.087659 16 17 18 16 N 0.000000 17 H 3.017523 0.000000 18 O 2.403601 0.965183 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.462781 0.820561 -1.265864 2 1 0 0.458893 0.664863 -1.824370 3 1 0 -1.327435 0.509270 -1.851323 4 1 0 -0.557284 1.870223 -0.987486 5 6 0 -0.408562 -1.473992 -0.356352 6 1 0 0.439811 -1.681388 -1.005126 7 1 0 -0.340374 -2.057981 0.562302 8 1 0 -1.340745 -1.706373 -0.870307 9 6 0 -1.571911 0.314084 0.881606 10 1 0 -1.530448 -0.306358 1.776881 11 1 0 -1.532825 1.369303 1.152731 12 1 0 -2.493073 0.110226 0.335579 13 6 0 0.908902 0.343777 0.756771 14 1 0 0.826682 1.413866 0.970878 15 1 0 0.880613 -0.222451 1.693124 16 7 0 -0.401464 -0.009992 -0.003608 17 1 0 2.534272 -0.635089 0.306479 18 8 0 1.999784 0.089406 -0.041385 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5517120 2.6745976 2.6704775 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.6970315552 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 150 RedAO= T NBF= 150 NBsUse= 150 1.00D-06 NBFU= 150 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.394486980 A.U. after 14 cycles Convg = 0.2700D-08 -V/T = 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000380523 0.000287920 -0.001392803 2 1 -0.000477104 -0.000210250 0.000173817 3 1 -0.000140559 -0.000324353 0.000010362 4 1 0.000296594 -0.000011471 0.000099435 5 6 0.001062877 -0.000229844 -0.000332223 6 1 -0.000021922 0.000590586 -0.000041672 7 1 -0.000271991 -0.000024611 -0.000278259 8 1 -0.000154231 0.000051670 0.000392624 9 6 -0.000002158 0.000093294 0.000125182 10 1 -0.000135018 -0.000152939 -0.000519317 11 1 0.000313386 -0.000124293 -0.000209382 12 1 -0.000044729 -0.000038535 0.000117891 13 6 0.000933874 -0.001983453 0.000864130 14 1 -0.000352638 0.000584916 0.000641404 15 1 -0.000889109 0.000505184 0.000483108 16 7 0.000206218 0.002363969 -0.000500726 17 1 -0.001576035 -0.000460965 -0.000464319 18 8 0.001633068 -0.000916828 0.000830750 ------------------------------------------------------------------- Cartesian Forces: Max 0.002363969 RMS 0.000692298 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003419578 RMS 0.000667812 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 Update second derivatives using D2CorX and points 27 28 29 30 32 31 33 ITU= 0 -1 0 1 1 0 -1 1 -1 1 1 1 0 -1 0 -1 0 1 0 1 ITU= -1 1 0 1 1 1 0 -1 -1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00170 0.00236 0.00298 0.00354 0.00565 Eigenvalues --- 0.04574 0.04761 0.04849 0.05122 0.05781 Eigenvalues --- 0.05790 0.05830 0.05853 0.05899 0.06072 Eigenvalues --- 0.06331 0.07869 0.14200 0.14738 0.15407 Eigenvalues --- 0.15904 0.15966 0.15986 0.16020 0.16046 Eigenvalues --- 0.16102 0.16113 0.16383 0.16617 0.17659 Eigenvalues --- 0.22917 0.27230 0.28504 0.28719 0.31169 Eigenvalues --- 0.36734 0.37092 0.37182 0.37224 0.37234 Eigenvalues --- 0.37235 0.37237 0.37260 0.37299 0.37601 Eigenvalues --- 0.38413 0.46927 0.80281 RFO step: Lambda=-5.67915557D-04 EMin= 1.70346859D-03 Quartic linear search produced a step of 0.01983. Maximum step size ( 0.125) exceeded in Quadratic search. -- Step size scaled by 0.310 Iteration 1 RMS(Cart)= 0.01659012 RMS(Int)= 0.00118950 Iteration 2 RMS(Cart)= 0.00126730 RMS(Int)= 0.00000445 Iteration 3 RMS(Cart)= 0.00000437 RMS(Int)= 0.00000207 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000207 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05768 0.00035 0.00003 0.00060 0.00063 2.05831 R2 2.05910 0.00022 0.00002 0.00075 0.00077 2.05987 R3 2.05990 0.00030 0.00001 0.00039 0.00040 2.06030 R4 2.85772 -0.00091 -0.00004 -0.00285 -0.00289 2.85483 R5 2.05595 0.00056 0.00002 0.00101 0.00102 2.05697 R6 2.06112 0.00033 0.00002 0.00078 0.00080 2.06191 R7 2.05895 0.00032 0.00002 0.00090 0.00092 2.05987 R8 2.84576 -0.00062 -0.00004 -0.00219 -0.00223 2.84354 R9 2.05988 0.00055 0.00002 0.00089 0.00091 2.06079 R10 2.06017 0.00031 0.00002 0.00088 0.00090 2.06107 R11 2.05993 0.00013 0.00002 0.00069 0.00071 2.06064 R12 2.83999 0.00029 -0.00003 -0.00100 -0.00104 2.83895 R13 2.06810 -0.00033 0.00000 -0.00091 -0.00090 2.06720 R14 2.06851 -0.00038 0.00002 0.00033 0.00035 2.06886 R15 2.93996 -0.00342 0.00014 0.00986 0.01000 2.94995 R16 2.59917 -0.00170 -0.00009 -0.00291 -0.00300 2.59617 R17 1.82393 0.00124 -0.00002 0.00001 -0.00001 1.82392 A1 1.93396 0.00001 0.00001 0.00028 0.00030 1.93426 A2 1.91991 -0.00005 0.00002 0.00053 0.00055 1.92046 A3 1.89154 0.00032 -0.00006 -0.00306 -0.00312 1.88842 A4 1.92146 0.00005 0.00000 -0.00047 -0.00047 1.92099 A5 1.90049 -0.00049 0.00002 0.00199 0.00200 1.90249 A6 1.89570 0.00017 0.00001 0.00072 0.00073 1.89643 A7 1.92991 -0.00006 0.00000 -0.00034 -0.00034 1.92956 A8 1.92326 0.00001 -0.00002 -0.00246 -0.00248 1.92078 A9 1.89793 -0.00038 0.00001 0.00101 0.00102 1.89895 A10 1.91410 -0.00001 0.00000 -0.00030 -0.00030 1.91380 A11 1.89963 0.00033 0.00001 0.00150 0.00151 1.90114 A12 1.89850 0.00010 0.00000 0.00067 0.00067 1.89917 A13 1.92337 -0.00014 -0.00002 -0.00144 -0.00145 1.92191 A14 1.91464 0.00007 0.00000 -0.00062 -0.00062 1.91401 A15 1.90860 -0.00012 0.00002 0.00139 0.00141 1.91000 A16 1.91334 -0.00001 0.00000 -0.00026 -0.00026 1.91308 A17 1.90423 0.00024 0.00000 0.00004 0.00004 1.90426 A18 1.89944 -0.00004 0.00000 0.00093 0.00093 1.90038 A19 1.91400 0.00088 0.00005 0.00497 0.00502 1.91902 A20 1.82832 0.00033 -0.00001 -0.00195 -0.00196 1.82636 A21 1.93259 0.00091 -0.00010 -0.00961 -0.00970 1.92288 A22 1.85323 0.00009 -0.00001 -0.00244 -0.00245 1.85078 A23 2.00560 0.00074 0.00003 0.00096 0.00099 2.00659 A24 1.92021 -0.00305 0.00003 0.00823 0.00827 1.92848 A25 1.91583 -0.00021 -0.00001 0.00022 0.00021 1.91603 A26 1.91946 0.00029 0.00004 0.00271 0.00275 1.92220 A27 1.89359 0.00000 0.00001 -0.00108 -0.00107 1.89252 A28 1.92190 0.00019 -0.00001 0.00070 0.00069 1.92259 A29 1.91720 -0.00013 0.00000 -0.00101 -0.00102 1.91618 A30 1.89552 -0.00014 -0.00002 -0.00159 -0.00160 1.89392 A31 3.93871 -0.00161 -0.00137 -0.10886 -0.11023 3.82848 A32 4.24287 0.00085 -0.00176 0.05926 0.05750 4.30036 D1 -1.15369 0.00036 0.00012 0.00243 0.00255 -1.15114 D2 3.01241 0.00008 0.00011 -0.00032 -0.00021 3.01220 D3 0.94146 0.00007 0.00011 0.00067 0.00078 0.94224 D4 0.95150 0.00027 0.00011 0.00212 0.00223 0.95373 D5 -1.16559 -0.00002 0.00010 -0.00063 -0.00053 -1.16612 D6 3.04665 -0.00002 0.00010 0.00036 0.00046 3.04710 D7 3.04403 0.00014 0.00012 0.00315 0.00327 3.04729 D8 0.92693 -0.00014 0.00012 0.00039 0.00051 0.92744 D9 -1.14401 -0.00015 0.00011 0.00139 0.00150 -1.14251 D10 1.01511 -0.00014 -0.00002 -0.01067 -0.01069 1.00442 D11 3.13073 0.00021 0.00001 -0.00670 -0.00669 3.12404 D12 -1.06561 0.00007 -0.00002 -0.00885 -0.00887 -1.07448 D13 3.11867 -0.00024 -0.00001 -0.00958 -0.00959 3.10908 D14 -1.04890 0.00011 0.00002 -0.00562 -0.00559 -1.05449 D15 1.03796 -0.00002 -0.00001 -0.00777 -0.00778 1.03018 D16 -1.07974 0.00000 0.00000 -0.00868 -0.00868 -1.08842 D17 1.03588 0.00035 0.00003 -0.00471 -0.00469 1.03120 D18 3.12274 0.00022 0.00000 -0.00687 -0.00687 3.11587 D19 3.11867 -0.00001 -0.00008 0.00161 0.00153 3.12020 D20 1.00522 -0.00006 -0.00008 -0.00088 -0.00095 1.00426 D21 -1.09476 0.00008 -0.00006 0.00093 0.00087 -1.09389 D22 -1.05971 -0.00010 -0.00009 0.00072 0.00063 -1.05908 D23 3.11003 -0.00015 -0.00009 -0.00176 -0.00185 3.10817 D24 1.01005 -0.00002 -0.00007 0.00004 -0.00003 1.01002 D25 1.02740 0.00000 -0.00009 0.00098 0.00089 1.02829 D26 -1.08605 -0.00005 -0.00009 -0.00150 -0.00159 -1.08764 D27 3.09716 0.00009 -0.00007 0.00030 0.00023 3.09739 D28 1.04843 -0.00036 0.00017 -0.00283 -0.00266 1.04576 D29 -3.14047 -0.00070 0.00015 -0.00382 -0.00367 3.13905 D30 -1.03758 -0.00063 0.00013 -0.00455 -0.00443 -1.04200 D31 3.07344 0.00082 0.00022 0.00083 0.00105 3.07450 D32 -1.11545 0.00048 0.00020 -0.00016 0.00004 -1.11541 D33 0.98744 0.00055 0.00018 -0.00089 -0.00071 0.98673 D34 -1.02933 -0.00008 0.00028 0.00544 0.00572 -1.02361 D35 1.06496 -0.00042 0.00026 0.00445 0.00472 1.06968 D36 -3.11534 -0.00035 0.00024 0.00372 0.00396 -3.11137 Item Value Threshold Converged? Maximum Force 0.003420 0.000450 NO RMS Force 0.000668 0.000300 NO Maximum Displacement 0.090693 0.001800 NO RMS Displacement 0.016784 0.001200 NO Predicted change in Energy=-1.542312D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.332527 0.370937 1.317642 2 1 0 -2.618789 1.421858 1.316540 3 1 0 -2.777884 -0.151128 2.164566 4 1 0 -1.246602 0.279659 1.350991 5 6 0 -4.335711 -0.261870 0.024629 6 1 0 -4.691952 0.760523 0.137062 7 1 0 -4.680406 -0.686009 -0.919738 8 1 0 -4.691010 -0.874695 0.853112 9 6 0 -2.306124 -1.656902 -0.092605 10 1 0 -2.690107 -2.105234 -1.009552 11 1 0 -1.216069 -1.629116 -0.116524 12 1 0 -2.638621 -2.238807 0.767567 13 6 0 -2.296869 0.586614 -1.164841 14 1 0 -1.207813 0.537574 -1.074289 15 1 0 -2.620503 0.061973 -2.069600 16 7 0 -2.831037 -0.255202 0.036359 17 1 0 -3.412067 2.083505 -1.712799 18 8 0 -2.722302 1.889191 -1.066244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089211 0.000000 3 H 1.090034 1.794085 0.000000 4 H 1.090265 1.785694 1.786703 0.000000 5 C 2.466794 2.729797 2.649230 3.405156 0.000000 6 H 2.666914 2.475184 2.933519 3.684466 1.088501 7 H 3.411091 3.700582 3.663143 4.228444 1.091117 8 H 2.707365 3.127782 2.429714 3.666656 1.090036 9 C 2.470147 3.400325 2.754040 2.637579 2.465579 10 H 3.416888 4.225656 3.728440 3.652887 2.678719 11 H 2.702503 3.650991 3.134819 2.407894 3.409025 12 H 2.684593 3.701652 2.515831 2.936115 2.709308 13 C 2.492090 2.637901 3.443921 2.743483 2.508314 14 H 2.648411 2.913567 3.664644 2.439264 3.410348 15 H 3.413473 3.649005 4.242446 3.692619 2.726280 16 N 1.510711 2.120482 2.131413 2.127150 1.504734 17 H 3.644430 3.200619 4.519926 4.162922 3.061463 18 O 2.853057 2.430386 3.821534 3.257501 2.901750 6 7 8 9 10 6 H 0.000000 7 H 1.791483 0.000000 8 H 1.785124 1.782895 0.000000 9 C 3.404242 2.695180 2.682146 0.000000 10 H 3.678949 2.446131 2.997892 1.090521 0.000000 11 H 4.225688 3.679162 3.685724 1.090672 1.788009 12 H 3.689130 3.070353 2.465850 1.090442 1.782875 13 C 2.731596 2.713097 3.455354 2.486592 2.724849 14 H 3.695443 3.685097 4.223983 2.643050 3.030812 15 H 3.106160 2.474845 3.702242 2.638536 2.413573 16 N 2.122462 2.126001 2.123760 1.502307 2.129885 17 H 2.609669 3.147672 4.119532 4.223598 4.308285 18 O 2.569310 3.238408 3.898565 3.700804 3.994957 11 12 13 14 15 11 H 0.000000 12 H 1.782413 0.000000 13 C 2.678909 3.440058 0.000000 14 H 2.368950 3.626008 1.093913 0.000000 15 H 2.940531 3.652867 1.094795 1.792354 0.000000 16 N 2.125825 2.122823 1.561049 2.120586 2.140091 17 H 4.599354 5.043096 1.945407 2.767008 2.200107 18 O 3.943246 4.517769 1.373835 2.029929 2.087058 16 17 18 16 N 0.000000 17 H 2.977701 0.000000 18 O 2.413707 0.965177 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.461069 0.623568 -1.373757 2 1 0 0.461391 0.380896 -1.899645 3 1 0 -1.326604 0.233521 -1.909375 4 1 0 -0.550236 1.703671 -1.254989 5 6 0 -0.413713 -1.509154 -0.135078 6 1 0 0.429093 -1.812673 -0.753455 7 1 0 -0.338514 -1.952148 0.859225 8 1 0 -1.349659 -1.814838 -0.602775 9 6 0 -1.571047 0.444461 0.825673 10 1 0 -1.530440 -0.036207 1.803705 11 1 0 -1.528226 1.528450 0.938361 12 1 0 -2.494776 0.165498 0.317765 13 6 0 0.912285 0.450054 0.698514 14 1 0 0.832993 1.539990 0.747482 15 1 0 0.880393 0.027446 1.707950 16 7 0 -0.403790 -0.010207 -0.003612 17 1 0 2.482157 -0.647670 0.359232 18 8 0 2.007528 0.087743 -0.047539 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5492620 2.6701286 2.6644946 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.5911714702 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 150 RedAO= T NBF= 150 NBsUse= 150 1.00D-06 NBFU= 150 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.394604056 A.U. after 12 cycles Convg = 0.2124D-08 -V/T = 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000336464 0.000489572 -0.000996817 2 1 -0.000098926 -0.000271350 0.000523605 3 1 -0.000152134 -0.000287823 -0.000290747 4 1 0.000182319 0.000097638 0.000074871 5 6 0.000678181 -0.000301494 -0.000250801 6 1 0.000015434 0.000371093 -0.000012225 7 1 -0.000205877 -0.000040064 -0.000032193 8 1 -0.000100113 0.000246091 0.000182071 9 6 0.000288244 -0.000359338 0.000172789 10 1 -0.000118681 0.000109578 -0.000279938 11 1 0.000007827 -0.000089935 -0.000149316 12 1 0.000004057 0.000119232 -0.000000898 13 6 0.001025334 -0.001984732 0.001769517 14 1 -0.000495676 0.000408120 0.000266814 15 1 -0.000686083 0.000470526 0.000581107 16 7 0.000381802 0.002257909 -0.001490812 17 1 -0.001523945 0.000277566 -0.000675612 18 8 0.001134700 -0.001512591 0.000608585 ------------------------------------------------------------------- Cartesian Forces: Max 0.002257909 RMS 0.000708910 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003537403 RMS 0.000563916 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 -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 27 28 29 30 32 31 33 34 DE= -1.17D-04 DEPred=-1.54D-04 R= 7.59D-01 SS= 1.41D+00 RLast= 1.29D-01 DXNew= 2.1094D-01 3.8586D-01 Trust test= 7.59D-01 RLast= 1.29D-01 DXMaxT set to 2.11D-01 ITU= 1 0 -1 0 1 1 0 -1 1 -1 1 1 1 0 -1 0 -1 0 1 0 ITU= 1 -1 1 0 1 1 1 0 -1 -1 1 0 1 0 Eigenvalues --- 0.00212 0.00293 0.00297 0.00562 0.00660 Eigenvalues --- 0.04522 0.04722 0.04865 0.05121 0.05779 Eigenvalues --- 0.05781 0.05821 0.05851 0.05894 0.06073 Eigenvalues --- 0.06345 0.07455 0.14194 0.14753 0.15382 Eigenvalues --- 0.15893 0.15951 0.15983 0.16019 0.16042 Eigenvalues --- 0.16084 0.16103 0.16405 0.16665 0.18127 Eigenvalues --- 0.23743 0.27268 0.28470 0.28823 0.30932 Eigenvalues --- 0.36876 0.37092 0.37183 0.37225 0.37235 Eigenvalues --- 0.37236 0.37237 0.37264 0.37302 0.37596 Eigenvalues --- 0.38703 0.47215 0.78285 En-DIIS/RFO-DIIS IScMMF= 0 using points: 34 33 RFO step: Lambda=-4.66749305D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.45105 -0.45105 Iteration 1 RMS(Cart)= 0.01603520 RMS(Int)= 0.00040241 Iteration 2 RMS(Cart)= 0.00041796 RMS(Int)= 0.00000150 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000147 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05831 -0.00010 0.00028 -0.00102 -0.00074 2.05757 R2 2.05987 -0.00002 0.00035 -0.00004 0.00031 2.06018 R3 2.06030 0.00017 0.00018 0.00024 0.00042 2.06072 R4 2.85483 -0.00056 -0.00130 -0.00177 -0.00307 2.85176 R5 2.05697 0.00034 0.00046 0.00059 0.00105 2.05802 R6 2.06191 0.00011 0.00036 0.00025 0.00061 2.06252 R7 2.05987 0.00003 0.00042 -0.00009 0.00033 2.06019 R8 2.84354 -0.00039 -0.00101 0.00110 0.00010 2.84363 R9 2.06079 0.00023 0.00041 0.00014 0.00055 2.06133 R10 2.06107 0.00001 0.00041 -0.00009 0.00032 2.06139 R11 2.06064 -0.00006 0.00032 -0.00035 -0.00003 2.06061 R12 2.83895 0.00029 -0.00047 0.00227 0.00180 2.84075 R13 2.06720 -0.00049 -0.00041 -0.00170 -0.00211 2.06509 R14 2.06886 -0.00050 0.00016 -0.00130 -0.00114 2.06772 R15 2.94995 -0.00354 0.00451 -0.00925 -0.00474 2.94522 R16 2.59617 -0.00119 -0.00135 0.00050 -0.00085 2.59532 R17 1.82392 0.00160 -0.00001 0.00290 0.00290 1.82682 A1 1.93426 -0.00009 0.00013 -0.00125 -0.00111 1.93315 A2 1.92046 -0.00027 0.00025 -0.00017 0.00007 1.92053 A3 1.88842 0.00086 -0.00141 0.00379 0.00239 1.89081 A4 1.92099 0.00017 -0.00021 -0.00114 -0.00135 1.91964 A5 1.90249 -0.00086 0.00090 -0.00279 -0.00189 1.90060 A6 1.89643 0.00020 0.00033 0.00168 0.00200 1.89844 A7 1.92956 -0.00003 -0.00015 -0.00111 -0.00127 1.92830 A8 1.92078 -0.00005 -0.00112 -0.00200 -0.00312 1.91765 A9 1.89895 -0.00031 0.00046 -0.00032 0.00014 1.89909 A10 1.91380 -0.00006 -0.00014 0.00077 0.00063 1.91443 A11 1.90114 0.00032 0.00068 0.00223 0.00291 1.90405 A12 1.89917 0.00014 0.00030 0.00049 0.00079 1.89996 A13 1.92191 -0.00001 -0.00066 -0.00067 -0.00132 1.92059 A14 1.91401 0.00019 -0.00028 0.00031 0.00003 1.91404 A15 1.91000 -0.00034 0.00063 -0.00132 -0.00069 1.90931 A16 1.91308 0.00002 -0.00012 0.00087 0.00075 1.91383 A17 1.90426 0.00022 0.00002 0.00055 0.00056 1.90482 A18 1.90038 -0.00009 0.00042 0.00027 0.00069 1.90107 A19 1.91902 0.00059 0.00226 0.00631 0.00858 1.92759 A20 1.82636 0.00045 -0.00088 0.00488 0.00400 1.83037 A21 1.92288 0.00059 -0.00438 -0.00260 -0.00698 1.91590 A22 1.85078 -0.00024 -0.00111 -0.00279 -0.00389 1.84688 A23 2.00659 0.00029 0.00045 -0.00605 -0.00561 2.00098 A24 1.92848 -0.00173 0.00373 0.00134 0.00507 1.93355 A25 1.91603 -0.00022 0.00009 -0.00087 -0.00078 1.91526 A26 1.92220 0.00007 0.00124 -0.00014 0.00110 1.92331 A27 1.89252 0.00023 -0.00048 0.00336 0.00288 1.89540 A28 1.92259 0.00023 0.00031 -0.00012 0.00018 1.92278 A29 1.91618 -0.00015 -0.00046 -0.00065 -0.00111 1.91507 A30 1.89392 -0.00017 -0.00072 -0.00153 -0.00226 1.89167 A31 3.82848 -0.00100 -0.04972 -0.02627 -0.07599 3.75249 A32 4.30036 0.00001 0.02593 -0.00081 0.02512 4.32549 D1 -1.15114 0.00032 0.00115 0.03107 0.03222 -1.11891 D2 3.01220 0.00013 -0.00009 0.03188 0.03179 3.04399 D3 0.94224 0.00015 0.00035 0.03180 0.03216 0.97440 D4 0.95373 0.00023 0.00101 0.03018 0.03119 0.98492 D5 -1.16612 0.00003 -0.00024 0.03099 0.03075 -1.13537 D6 3.04710 0.00006 0.00021 0.03092 0.03112 3.07823 D7 3.04729 0.00004 0.00147 0.02815 0.02962 3.07692 D8 0.92744 -0.00015 0.00023 0.02896 0.02919 0.95663 D9 -1.14251 -0.00013 0.00068 0.02888 0.02955 -1.11296 D10 1.00442 0.00003 -0.00482 0.01744 0.01262 1.01704 D11 3.12404 0.00013 -0.00302 0.01662 0.01361 3.13764 D12 -1.07448 -0.00003 -0.00400 0.01425 0.01024 -1.06423 D13 3.10908 -0.00001 -0.00433 0.01723 0.01290 3.12198 D14 -1.05449 0.00009 -0.00252 0.01642 0.01389 -1.04060 D15 1.03018 -0.00006 -0.00351 0.01404 0.01053 1.04071 D16 -1.08842 0.00019 -0.00392 0.01976 0.01585 -1.07257 D17 1.03120 0.00029 -0.00211 0.01894 0.01683 1.04803 D18 3.11587 0.00013 -0.00310 0.01657 0.01347 3.12934 D19 3.12020 -0.00010 0.00069 0.00879 0.00948 3.12968 D20 1.00426 -0.00002 -0.00043 0.01004 0.00961 1.01388 D21 -1.09389 0.00012 0.00039 0.01187 0.01226 -1.08163 D22 -1.05908 -0.00018 0.00029 0.00750 0.00779 -1.05129 D23 3.10817 -0.00010 -0.00084 0.00875 0.00792 3.11609 D24 1.01002 0.00004 -0.00001 0.01058 0.01056 1.02058 D25 1.02829 -0.00007 0.00040 0.00904 0.00944 1.03773 D26 -1.08764 0.00000 -0.00072 0.01029 0.00957 -1.07807 D27 3.09739 0.00014 0.00010 0.01212 0.01222 3.10961 D28 1.04576 -0.00021 -0.00120 0.00466 0.00346 1.04923 D29 3.13905 -0.00042 -0.00166 0.00526 0.00360 -3.14054 D30 -1.04200 -0.00033 -0.00200 0.00377 0.00178 -1.04022 D31 3.07450 0.00056 0.00047 0.01276 0.01324 3.08773 D32 -1.11541 0.00035 0.00002 0.01336 0.01338 -1.10203 D33 0.98673 0.00044 -0.00032 0.01188 0.01156 0.99829 D34 -1.02361 -0.00030 0.00258 0.00429 0.00687 -1.01674 D35 1.06968 -0.00051 0.00213 0.00488 0.00701 1.07669 D36 -3.11137 -0.00042 0.00179 0.00340 0.00519 -3.10619 Item Value Threshold Converged? Maximum Force 0.003537 0.000450 NO RMS Force 0.000564 0.000300 NO Maximum Displacement 0.058056 0.001800 NO RMS Displacement 0.016085 0.001200 NO Predicted change in Energy=-7.176713D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.333168 0.372069 1.316275 2 1 0 -2.644229 1.415414 1.330527 3 1 0 -2.758610 -0.169606 2.161331 4 1 0 -1.244951 0.306234 1.341072 5 6 0 -4.333184 -0.256070 0.019831 6 1 0 -4.687091 0.769249 0.117414 7 1 0 -4.679785 -0.692046 -0.918801 8 1 0 -4.693278 -0.853733 0.857498 9 6 0 -2.306497 -1.657461 -0.092230 10 1 0 -2.681838 -2.100955 -1.015430 11 1 0 -1.215991 -1.633757 -0.105273 12 1 0 -2.650460 -2.241642 0.761853 13 6 0 -2.291403 0.581695 -1.165847 14 1 0 -1.203273 0.530037 -1.079168 15 1 0 -2.628262 0.059553 -2.066482 16 7 0 -2.828482 -0.253526 0.035403 17 1 0 -3.432582 2.068811 -1.682077 18 8 0 -2.703310 1.888604 -1.073621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088822 0.000000 3 H 1.090198 1.793211 0.000000 4 H 1.090489 1.785601 1.786173 0.000000 5 C 2.464831 2.713734 2.659470 3.405738 0.000000 6 H 2.671325 2.462206 2.962784 3.682398 1.089060 7 H 3.410941 3.693826 3.667570 4.231037 1.091438 8 H 2.698738 3.093766 2.431245 3.670194 1.090208 9 C 2.470544 3.403066 2.738002 2.652797 2.466559 10 H 3.416763 4.227267 3.718577 3.662282 2.683713 11 H 2.700411 3.660441 3.108200 2.419983 3.410362 12 H 2.690639 3.701012 2.502712 2.966922 2.706410 13 C 2.491309 2.655458 3.442797 2.730491 2.505305 14 H 2.653255 2.943955 3.661886 2.430922 3.409121 15 H 3.409956 3.657634 4.236026 3.685896 2.712763 16 N 1.509085 2.120532 2.128731 2.127363 1.504785 17 H 3.616319 3.181857 4.498504 4.126965 3.018716 18 O 2.854556 2.450985 3.834606 3.234416 2.907190 6 7 8 9 10 6 H 0.000000 7 H 1.791418 0.000000 8 H 1.783770 1.783693 0.000000 9 C 3.405892 2.692162 2.691594 0.000000 10 H 3.680007 2.446662 3.018164 1.090810 0.000000 11 H 4.227595 3.680559 3.691461 1.090842 1.787559 12 H 3.691698 3.056796 2.471546 1.090429 1.783119 13 C 2.724198 2.718053 3.453024 2.483284 2.715083 14 H 3.691344 3.688542 4.224408 2.641268 3.018665 15 H 3.084129 2.467959 3.694326 2.636161 2.403202 16 N 2.123022 2.128410 2.124512 1.503260 2.130434 17 H 2.549670 3.124170 4.071861 4.204852 4.288938 18 O 2.570390 3.254255 3.899949 3.700698 3.990041 11 12 13 14 15 11 H 0.000000 12 H 1.783013 0.000000 13 C 2.681334 3.437467 0.000000 14 H 2.372896 3.628487 1.092799 0.000000 15 H 2.950957 3.646296 1.094189 1.796313 0.000000 16 N 2.127193 2.124153 1.558541 2.120741 2.134486 17 H 4.594409 5.016424 1.944299 2.775093 2.198139 18 O 3.944216 4.520032 1.373384 2.023819 2.082506 16 17 18 16 N 0.000000 17 H 2.950919 0.000000 18 O 2.415435 0.966712 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.459078 0.497352 -1.424134 2 1 0 0.447756 0.180818 -1.936959 3 1 0 -1.342716 0.085019 -1.911677 4 1 0 -0.517343 1.586129 -1.405869 5 6 0 -0.413593 -1.514620 -0.001005 6 1 0 0.437196 -1.872897 -0.578799 7 1 0 -0.352581 -1.870072 1.029126 8 1 0 -1.342223 -1.861393 -0.454820 9 6 0 -1.570413 0.518164 0.782241 10 1 0 -1.523672 0.134199 1.802169 11 1 0 -1.531914 1.608290 0.791054 12 1 0 -2.494857 0.187643 0.307694 13 6 0 0.909712 0.508219 0.657431 14 1 0 0.834384 1.597575 0.614549 15 1 0 0.876977 0.163431 1.695362 16 7 0 -0.402995 -0.009874 -0.003952 17 1 0 2.450897 -0.647130 0.392449 18 8 0 2.009911 0.090352 -0.050477 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5480558 2.6723182 2.6656965 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.6644125567 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 150 RedAO= T NBF= 150 NBsUse= 150 1.00D-06 NBFU= 150 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.394676018 A.U. after 11 cycles Convg = 0.3163D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000193988 0.000196579 -0.000090138 2 1 0.000001621 -0.000060753 0.000230057 3 1 -0.000122052 -0.000115097 -0.000217363 4 1 0.000043273 0.000035266 -0.000054108 5 6 0.000139516 -0.000200406 0.000021699 6 1 0.000219604 0.000131283 0.000089674 7 1 0.000213818 -0.000087813 0.000091133 8 1 -0.000011797 0.000174494 0.000024356 9 6 0.000158428 -0.000298310 0.000104996 10 1 -0.000150488 0.000183818 -0.000087499 11 1 -0.000098100 0.000011818 -0.000044088 12 1 0.000046692 0.000185549 -0.000006045 13 6 0.000063660 -0.000712924 0.000951964 14 1 -0.000071959 -0.000078525 0.000048512 15 1 0.000106215 -0.000045996 0.000065738 16 7 0.000157531 0.001198023 -0.001230959 17 1 -0.000207841 0.000459228 0.000036247 18 8 -0.000294132 -0.000976233 0.000065824 ------------------------------------------------------------------- Cartesian Forces: Max 0.001230959 RMS 0.000344564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001755653 RMS 0.000268349 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 Swaping is turned off. Update second derivatives using D2CorX and points 27 29 30 32 31 33 34 35 DE= -7.20D-05 DEPred=-7.18D-05 R= 1.00D+00 SS= 1.41D+00 RLast= 1.36D-01 DXNew= 3.5476D-01 4.0774D-01 Trust test= 1.00D+00 RLast= 1.36D-01 DXMaxT set to 3.55D-01 ITU= 1 1 0 -1 0 1 1 0 -1 1 -1 1 1 1 0 -1 0 -1 0 1 ITU= 0 1 -1 1 0 1 1 1 0 -1 -1 1 0 1 0 Eigenvalues --- 0.00212 0.00272 0.00294 0.00573 0.00948 Eigenvalues --- 0.04280 0.04691 0.04875 0.05077 0.05779 Eigenvalues --- 0.05782 0.05810 0.05854 0.05884 0.06012 Eigenvalues --- 0.06540 0.06922 0.14172 0.14685 0.15364 Eigenvalues --- 0.15834 0.15979 0.16012 0.16020 0.16047 Eigenvalues --- 0.16091 0.16370 0.16408 0.16701 0.17632 Eigenvalues --- 0.22923 0.25960 0.28474 0.28910 0.30677 Eigenvalues --- 0.36722 0.37099 0.37183 0.37216 0.37234 Eigenvalues --- 0.37236 0.37244 0.37260 0.37282 0.37488 Eigenvalues --- 0.38501 0.46434 0.72355 En-DIIS/RFO-DIIS IScMMF= 0 using points: 35 34 33 RFO step: Lambda=-1.32624209D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.27799 -0.68963 0.41164 Iteration 1 RMS(Cart)= 0.00920342 RMS(Int)= 0.00006830 Iteration 2 RMS(Cart)= 0.00007528 RMS(Int)= 0.00000185 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000185 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05757 -0.00013 -0.00046 0.00011 -0.00035 2.05722 R2 2.06018 -0.00006 -0.00023 0.00017 -0.00006 2.06011 R3 2.06072 0.00004 -0.00005 0.00024 0.00019 2.06091 R4 2.85176 -0.00020 0.00033 -0.00104 -0.00070 2.85105 R5 2.05802 0.00006 -0.00013 0.00010 -0.00003 2.05800 R6 2.06252 -0.00011 -0.00016 -0.00015 -0.00031 2.06221 R7 2.06019 -0.00007 -0.00029 0.00012 -0.00017 2.06003 R8 2.84363 -0.00056 0.00094 -0.00263 -0.00168 2.84195 R9 2.06133 0.00005 -0.00022 0.00042 0.00019 2.06152 R10 2.06139 -0.00010 -0.00028 0.00024 -0.00004 2.06135 R11 2.06061 -0.00012 -0.00030 -0.00002 -0.00032 2.06029 R12 2.84075 -0.00009 0.00093 -0.00084 0.00009 2.84083 R13 2.06509 -0.00007 -0.00021 0.00043 0.00021 2.06530 R14 2.06772 -0.00007 -0.00046 0.00075 0.00029 2.06801 R15 2.94522 -0.00176 -0.00543 -0.00174 -0.00718 2.93804 R16 2.59532 -0.00025 0.00100 0.00041 0.00140 2.59672 R17 1.82682 0.00022 0.00081 -0.00082 -0.00001 1.82681 A1 1.93315 0.00000 -0.00043 0.00019 -0.00024 1.93291 A2 1.92053 -0.00007 -0.00021 0.00090 0.00069 1.92122 A3 1.89081 0.00037 0.00195 -0.00017 0.00178 1.89258 A4 1.91964 0.00018 -0.00018 0.00103 0.00085 1.92049 A5 1.90060 -0.00046 -0.00135 -0.00156 -0.00290 1.89770 A6 1.89844 -0.00002 0.00026 -0.00046 -0.00020 1.89824 A7 1.92830 0.00028 -0.00021 0.00245 0.00224 1.93053 A8 1.91765 0.00005 0.00015 0.00042 0.00057 1.91823 A9 1.89909 -0.00036 -0.00038 -0.00272 -0.00310 1.89599 A10 1.91443 0.00009 0.00030 0.00106 0.00136 1.91579 A11 1.90405 -0.00020 0.00019 -0.00161 -0.00142 1.90263 A12 1.89996 0.00014 -0.00005 0.00032 0.00026 1.90023 A13 1.92059 0.00012 0.00023 0.00044 0.00067 1.92126 A14 1.91404 0.00021 0.00026 0.00115 0.00141 1.91545 A15 1.90931 -0.00035 -0.00077 -0.00173 -0.00250 1.90681 A16 1.91383 0.00006 0.00032 0.00037 0.00069 1.91452 A17 1.90482 0.00007 0.00014 0.00025 0.00039 1.90522 A18 1.90107 -0.00012 -0.00019 -0.00050 -0.00070 1.90038 A19 1.92759 0.00002 0.00032 -0.00123 -0.00091 1.92668 A20 1.83037 0.00001 0.00192 -0.00197 -0.00006 1.83031 A21 1.91590 0.00039 0.00205 -0.00083 0.00121 1.91712 A22 1.84688 0.00009 -0.00007 0.00184 0.00176 1.84865 A23 2.00098 0.00024 -0.00197 0.00304 0.00107 2.00205 A24 1.93355 -0.00081 -0.00199 -0.00124 -0.00324 1.93031 A25 1.91526 -0.00019 -0.00030 -0.00182 -0.00212 1.91313 A26 1.92331 0.00004 -0.00082 0.00054 -0.00028 1.92302 A27 1.89540 0.00017 0.00124 0.00104 0.00228 1.89768 A28 1.92278 0.00008 -0.00023 -0.00039 -0.00062 1.92216 A29 1.91507 0.00002 0.00011 0.00152 0.00163 1.91670 A30 1.89167 -0.00012 0.00003 -0.00084 -0.00081 1.89086 A31 3.75249 -0.00023 0.02425 -0.00755 0.01670 3.76919 A32 4.32549 -0.00060 -0.01668 -0.00512 -0.02180 4.30368 D1 -1.11891 0.00008 0.00791 0.00414 0.01205 -1.10686 D2 3.04399 0.00008 0.00892 0.00546 0.01439 3.05838 D3 0.97440 0.00010 0.00862 0.00554 0.01416 0.98856 D4 0.98492 0.00003 0.00775 0.00335 0.01111 0.99602 D5 -1.13537 0.00003 0.00877 0.00468 0.01344 -1.12193 D6 3.07823 0.00005 0.00846 0.00476 0.01322 3.09144 D7 3.07692 -0.00004 0.00689 0.00342 0.01031 3.08723 D8 0.95663 -0.00004 0.00790 0.00474 0.01264 0.96927 D9 -1.11296 -0.00002 0.00760 0.00482 0.01242 -1.10054 D10 1.01704 0.00006 0.00791 0.00615 0.01406 1.03110 D11 3.13764 0.00004 0.00654 0.00539 0.01193 -3.13361 D12 -1.06423 -0.00005 0.00650 0.00506 0.01156 -1.05267 D13 3.12198 0.00007 0.00754 0.00653 0.01406 3.13605 D14 -1.04060 0.00004 0.00616 0.00577 0.01193 -1.02866 D15 1.04071 -0.00004 0.00613 0.00544 0.01157 1.05228 D16 -1.07257 0.00013 0.00798 0.00706 0.01503 -1.05754 D17 1.04803 0.00011 0.00661 0.00629 0.01290 1.06093 D18 3.12934 0.00003 0.00657 0.00596 0.01254 -3.14131 D19 3.12968 -0.00014 0.00200 -0.01375 -0.01175 3.11793 D20 1.01388 0.00002 0.00307 -0.01157 -0.00851 1.00537 D21 -1.08163 0.00002 0.00305 -0.01268 -0.00963 -1.09126 D22 -1.05129 -0.00016 0.00190 -0.01411 -0.01221 -1.06350 D23 3.11609 0.00000 0.00296 -0.01193 -0.00897 3.10712 D24 1.02058 0.00000 0.00295 -0.01304 -0.01009 1.01049 D25 1.03773 -0.00012 0.00226 -0.01381 -0.01155 1.02618 D26 -1.07807 0.00004 0.00332 -0.01163 -0.00831 -1.08638 D27 3.10961 0.00004 0.00330 -0.01274 -0.00943 3.10017 D28 1.04923 -0.00002 0.00206 -0.01217 -0.01011 1.03911 D29 -3.14054 -0.00013 0.00251 -0.01285 -0.01034 3.13231 D30 -1.04022 -0.00010 0.00232 -0.01294 -0.01062 -1.05084 D31 3.08773 0.00005 0.00325 -0.01363 -0.01039 3.07735 D32 -1.10203 -0.00006 0.00370 -0.01432 -0.01061 -1.11264 D33 0.99829 -0.00003 0.00351 -0.01440 -0.01089 0.98739 D34 -1.01674 -0.00009 -0.00045 -0.00943 -0.00988 -1.02662 D35 1.07669 -0.00020 0.00001 -0.01011 -0.01010 1.06658 D36 -3.10619 -0.00016 -0.00019 -0.01019 -0.01038 -3.11657 Item Value Threshold Converged? Maximum Force 0.001756 0.000450 NO RMS Force 0.000268 0.000300 YES Maximum Displacement 0.026104 0.001800 NO RMS Displacement 0.009205 0.001200 NO Predicted change in Energy=-1.935368D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.334226 0.369569 1.317378 2 1 0 -2.655231 1.409521 1.341507 3 1 0 -2.752813 -0.183419 2.158477 4 1 0 -1.245287 0.313299 1.338027 5 6 0 -4.331845 -0.254058 0.020521 6 1 0 -4.681627 0.773666 0.106870 7 1 0 -4.678145 -0.700562 -0.913071 8 1 0 -4.691898 -0.840924 0.865691 9 6 0 -2.307998 -1.657170 -0.094250 10 1 0 -2.693212 -2.100377 -1.013634 11 1 0 -1.217662 -1.634545 -0.117607 12 1 0 -2.645123 -2.238448 0.764313 13 6 0 -2.290400 0.579960 -1.163269 14 1 0 -1.202394 0.535457 -1.069898 15 1 0 -2.617523 0.053777 -2.065327 16 7 0 -2.828018 -0.252577 0.034678 17 1 0 -3.429748 2.075344 -1.694173 18 8 0 -2.713245 1.884357 -1.073958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088635 0.000000 3 H 1.090164 1.792880 0.000000 4 H 1.090588 1.785961 1.786757 0.000000 5 C 2.461956 2.706202 2.658794 3.403609 0.000000 6 H 2.671875 2.456608 2.974126 3.679147 1.089045 7 H 3.407937 3.691578 3.661795 4.228459 1.091276 8 H 2.688481 3.072282 2.421499 3.665305 1.090120 9 C 2.470031 3.403904 2.728475 2.657728 2.465330 10 H 3.415131 4.226998 3.706827 3.667782 2.676470 11 H 2.705988 3.669053 3.105320 2.431815 3.409247 12 H 2.684081 3.693363 2.485645 2.966496 2.708517 13 C 2.489938 2.663677 3.439559 2.723940 2.502887 14 H 2.647197 2.947813 3.652806 2.418532 3.406731 15 H 3.409204 3.666876 4.232621 3.678749 2.717429 16 N 1.508713 2.121374 2.126255 2.126963 1.503895 17 H 3.630327 3.202897 4.516986 4.131695 3.029862 18 O 2.855998 2.462378 3.837433 3.231222 2.896647 6 7 8 9 10 6 H 0.000000 7 H 1.792663 0.000000 8 H 1.784045 1.784344 0.000000 9 C 3.403458 2.683871 2.696428 0.000000 10 H 3.670075 2.430957 3.018746 1.090912 0.000000 11 H 4.224799 3.671516 3.696894 1.090822 1.788047 12 H 3.694917 3.051539 2.480452 1.090260 1.783949 13 C 2.714543 2.720967 3.450041 2.479488 2.714563 14 H 3.680570 3.692314 4.221086 2.642322 3.028750 15 H 3.081754 2.478484 3.700592 2.628363 2.398367 16 N 2.119966 2.126473 2.123861 1.503305 2.128731 17 H 2.550553 3.142334 4.080507 4.213044 4.294445 18 O 2.550003 3.250926 3.886446 3.696818 3.985240 11 12 13 14 15 11 H 0.000000 12 H 1.783292 0.000000 13 C 2.673613 3.432903 0.000000 14 H 2.369810 3.624962 1.092911 0.000000 15 H 2.933199 3.641692 1.094343 1.795963 0.000000 16 N 2.127504 2.123559 1.554743 2.117484 2.132646 17 H 4.598060 5.026787 1.953496 2.778862 2.210022 18 O 3.941325 4.514577 1.374127 2.025393 2.083986 16 17 18 16 N 0.000000 17 H 2.961456 0.000000 18 O 2.410131 0.966705 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.465096 0.247220 -1.486963 2 1 0 0.434475 -0.159343 -1.945879 3 1 0 -1.355799 -0.236754 -1.888055 4 1 0 -0.517187 1.323598 -1.654533 5 6 0 -0.405610 -1.491994 0.254537 6 1 0 0.453271 -1.934584 -0.247914 7 1 0 -0.353428 -1.666881 1.330443 8 1 0 -1.327624 -1.915957 -0.143594 9 6 0 -1.569476 0.637722 0.687642 10 1 0 -1.521451 0.422187 1.755970 11 1 0 -1.531225 1.715036 0.520836 12 1 0 -2.492837 0.234060 0.271555 13 6 0 0.906531 0.617684 0.557832 14 1 0 0.829983 1.682057 0.321812 15 1 0 0.873786 0.463961 1.640830 16 7 0 -0.401138 -0.010101 -0.001733 17 1 0 2.466123 -0.557155 0.498033 18 8 0 2.006473 0.079585 -0.065708 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5528323 2.6779133 2.6706319 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.8340548137 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 150 RedAO= T NBF= 150 NBsUse= 150 1.00D-06 NBFU= 150 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.394698120 A.U. after 11 cycles Convg = 0.9913D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000078225 -0.000050984 0.000071674 2 1 0.000134949 0.000099993 0.000022606 3 1 0.000015022 0.000060649 -0.000040451 4 1 -0.000047374 0.000025895 0.000102579 5 6 0.000058039 0.000107697 -0.000136041 6 1 -0.000107758 -0.000061194 -0.000016020 7 1 -0.000143874 0.000069202 0.000096081 8 1 -0.000076458 0.000013214 -0.000099767 9 6 0.000078040 -0.000252873 -0.000066822 10 1 0.000095192 0.000011659 0.000092226 11 1 -0.000086373 0.000017792 0.000057798 12 1 0.000033399 0.000006312 -0.000047244 13 6 -0.000782391 0.000385478 -0.000008530 14 1 -0.000079385 0.000067794 -0.000181755 15 1 0.000014857 0.000121046 0.000106343 16 7 0.000166596 0.000413301 -0.000518151 17 1 0.000016185 -0.000870166 -0.000260917 18 8 0.000633108 -0.000164816 0.000826390 ------------------------------------------------------------------- Cartesian Forces: Max 0.000870166 RMS 0.000254677 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001334533 RMS 0.000271892 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 27 28 29 30 32 31 33 34 35 36 DE= -2.21D-05 DEPred=-1.94D-05 R= 1.14D+00 SS= 1.41D+00 RLast= 7.57D-02 DXNew= 5.9663D-01 2.2705D-01 Trust test= 1.14D+00 RLast= 7.57D-02 DXMaxT set to 3.55D-01 ITU= 1 1 1 0 -1 0 1 1 0 -1 1 -1 1 1 1 0 -1 0 -1 0 ITU= 1 0 1 -1 1 0 1 1 1 0 -1 -1 1 0 1 0 Eigenvalues --- 0.00220 0.00287 0.00317 0.00535 0.00712 Eigenvalues --- 0.04537 0.04825 0.04928 0.05726 0.05783 Eigenvalues --- 0.05797 0.05834 0.05866 0.05921 0.06017 Eigenvalues --- 0.06580 0.07641 0.13669 0.14483 0.15033 Eigenvalues --- 0.15696 0.15962 0.15994 0.16025 0.16039 Eigenvalues --- 0.16077 0.16155 0.16393 0.16824 0.17381 Eigenvalues --- 0.21140 0.26262 0.28429 0.28840 0.31376 Eigenvalues --- 0.36419 0.37066 0.37188 0.37212 0.37231 Eigenvalues --- 0.37237 0.37239 0.37258 0.37322 0.37408 Eigenvalues --- 0.38756 0.45614 0.68113 En-DIIS/RFO-DIIS IScMMF= 0 using points: 36 35 34 33 RFO step: Lambda=-1.09895427D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.58340 0.62797 -0.36648 0.15511 Iteration 1 RMS(Cart)= 0.00323456 RMS(Int)= 0.00001101 Iteration 2 RMS(Cart)= 0.00001111 RMS(Int)= 0.00000086 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000086 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05722 0.00025 -0.00011 -0.00008 -0.00018 2.05704 R2 2.06011 -0.00007 -0.00003 -0.00022 -0.00025 2.05986 R3 2.06091 -0.00005 -0.00005 -0.00008 -0.00014 2.06078 R4 2.85105 0.00034 0.00009 0.00039 0.00048 2.85154 R5 2.05800 -0.00003 0.00008 -0.00022 -0.00014 2.05786 R6 2.06221 -0.00006 0.00013 -0.00037 -0.00024 2.06197 R7 2.06003 -0.00006 0.00000 -0.00028 -0.00029 2.05974 R8 2.84195 0.00027 0.00107 -0.00059 0.00048 2.84243 R9 2.06152 -0.00012 -0.00011 -0.00023 -0.00033 2.06119 R10 2.06135 -0.00008 -0.00006 -0.00028 -0.00034 2.06102 R11 2.06029 -0.00005 0.00002 -0.00029 -0.00028 2.06002 R12 2.84083 0.00024 0.00051 0.00012 0.00063 2.84146 R13 2.06530 -0.00010 -0.00039 0.00004 -0.00036 2.06495 R14 2.06801 -0.00015 -0.00042 -0.00004 -0.00045 2.06756 R15 2.93804 -0.00074 0.00044 -0.00300 -0.00256 2.93548 R16 2.59672 -0.00133 -0.00030 -0.00080 -0.00110 2.59563 R17 1.82681 -0.00001 0.00062 -0.00027 0.00035 1.82716 A1 1.93291 -0.00005 -0.00018 -0.00002 -0.00020 1.93270 A2 1.92122 -0.00015 -0.00036 -0.00011 -0.00047 1.92075 A3 1.89258 0.00016 0.00025 0.00078 0.00103 1.89361 A4 1.92049 -0.00006 -0.00057 0.00027 -0.00029 1.92019 A5 1.89770 -0.00001 0.00050 -0.00089 -0.00039 1.89731 A6 1.89824 0.00012 0.00039 -0.00003 0.00036 1.89860 A7 1.93053 -0.00016 -0.00115 0.00114 -0.00001 1.93053 A8 1.91823 -0.00010 -0.00051 0.00004 -0.00047 1.91775 A9 1.89599 0.00013 0.00116 -0.00106 0.00011 1.89610 A10 1.91579 -0.00015 -0.00039 0.00003 -0.00036 1.91543 A11 1.90263 0.00020 0.00097 -0.00071 0.00027 1.90290 A12 1.90023 0.00009 -0.00005 0.00054 0.00049 1.90072 A13 1.92126 -0.00001 -0.00034 0.00062 0.00029 1.92155 A14 1.91545 -0.00003 -0.00048 0.00068 0.00020 1.91565 A15 1.90681 0.00010 0.00068 -0.00094 -0.00026 1.90655 A16 1.91452 -0.00002 -0.00009 0.00000 -0.00009 1.91443 A17 1.90522 -0.00007 -0.00005 -0.00023 -0.00028 1.90493 A18 1.90038 0.00003 0.00029 -0.00015 0.00014 1.90052 A19 1.92668 -0.00008 0.00141 -0.00213 -0.00072 1.92597 A20 1.83031 0.00043 0.00117 0.00012 0.00129 1.83160 A21 1.91712 0.00019 -0.00048 0.00095 0.00047 1.91758 A22 1.84865 0.00022 -0.00118 0.00114 -0.00004 1.84861 A23 2.00205 0.00035 -0.00179 0.00124 -0.00055 2.00150 A24 1.93031 -0.00111 0.00114 -0.00145 -0.00031 1.93000 A25 1.91313 0.00007 0.00069 -0.00079 -0.00010 1.91304 A26 1.92302 -0.00006 -0.00008 -0.00049 -0.00056 1.92246 A27 1.89768 -0.00004 -0.00018 0.00078 0.00060 1.89828 A28 1.92216 0.00006 0.00019 -0.00014 0.00005 1.92221 A29 1.91670 -0.00016 -0.00076 0.00024 -0.00052 1.91618 A30 1.89086 0.00012 0.00011 0.00042 0.00053 1.89139 A31 3.76919 0.00025 -0.00592 0.00355 -0.00237 3.76682 A32 4.30368 0.00120 0.00548 0.00439 0.00986 4.31355 D1 -1.10686 0.00003 0.00139 -0.00668 -0.00529 -1.11214 D2 3.05838 -0.00005 0.00076 -0.00569 -0.00493 3.05344 D3 0.98856 -0.00014 0.00078 -0.00639 -0.00561 0.98295 D4 0.99602 0.00006 0.00162 -0.00677 -0.00516 0.99087 D5 -1.12193 -0.00002 0.00098 -0.00578 -0.00480 -1.12673 D6 3.09144 -0.00011 0.00100 -0.00648 -0.00548 3.08596 D7 3.08723 0.00005 0.00146 -0.00699 -0.00553 3.08170 D8 0.96927 -0.00004 0.00082 -0.00600 -0.00518 0.96410 D9 -1.10054 -0.00013 0.00084 -0.00669 -0.00586 -1.10640 D10 1.03110 -0.00005 -0.00153 0.00120 -0.00033 1.03077 D11 -3.13361 -0.00004 -0.00106 0.00000 -0.00105 -3.13467 D12 -1.05267 0.00005 -0.00128 0.00058 -0.00069 -1.05336 D13 3.13605 -0.00005 -0.00164 0.00153 -0.00012 3.13593 D14 -1.02866 -0.00003 -0.00117 0.00033 -0.00084 -1.02950 D15 1.05228 0.00006 -0.00139 0.00091 -0.00048 1.05180 D16 -1.05754 -0.00006 -0.00157 0.00146 -0.00011 -1.05765 D17 1.06093 -0.00004 -0.00109 0.00026 -0.00083 1.06010 D18 -3.14131 0.00005 -0.00131 0.00084 -0.00047 3.14141 D19 3.11793 0.00006 0.00666 -0.00395 0.00272 3.12065 D20 1.00537 -0.00003 0.00572 -0.00256 0.00316 1.00853 D21 -1.09126 0.00006 0.00647 -0.00303 0.00344 -1.08782 D22 -1.06350 0.00006 0.00663 -0.00390 0.00274 -1.06076 D23 3.10712 -0.00002 0.00570 -0.00251 0.00319 3.11031 D24 1.01049 0.00006 0.00644 -0.00298 0.00346 1.01395 D25 1.02618 0.00002 0.00667 -0.00413 0.00254 1.02872 D26 -1.08638 -0.00007 0.00573 -0.00274 0.00299 -1.08339 D27 3.10017 0.00002 0.00648 -0.00321 0.00327 3.10344 D28 1.03911 -0.00004 0.00536 -0.00420 0.00116 1.04027 D29 3.13231 -0.00008 0.00564 -0.00454 0.00110 3.13341 D30 -1.05084 -0.00002 0.00549 -0.00431 0.00118 -1.04966 D31 3.07735 0.00016 0.00696 -0.00604 0.00092 3.07827 D32 -1.11264 0.00012 0.00724 -0.00638 0.00086 -1.11178 D33 0.98739 0.00018 0.00709 -0.00615 0.00094 0.98833 D34 -1.02662 0.00005 0.00468 -0.00465 0.00003 -1.02659 D35 1.06658 0.00001 0.00496 -0.00499 -0.00003 1.06655 D36 -3.11657 0.00007 0.00481 -0.00476 0.00005 -3.11652 Item Value Threshold Converged? Maximum Force 0.001335 0.000450 NO RMS Force 0.000272 0.000300 YES Maximum Displacement 0.015620 0.001800 NO RMS Displacement 0.003234 0.001200 NO Predicted change in Energy=-1.203888D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.333543 0.369815 1.317316 2 1 0 -2.649321 1.411288 1.340392 3 1 0 -2.756631 -0.180464 2.157769 4 1 0 -1.245007 0.308557 1.341008 5 6 0 -4.331391 -0.253096 0.019837 6 1 0 -4.681144 0.774492 0.106984 7 1 0 -4.677949 -0.698920 -0.913835 8 1 0 -4.691996 -0.840227 0.864392 9 6 0 -2.307271 -1.656773 -0.094528 10 1 0 -2.689958 -2.098762 -1.015344 11 1 0 -1.217045 -1.634201 -0.114548 12 1 0 -2.646899 -2.238654 0.762452 13 6 0 -2.290778 0.580231 -1.162981 14 1 0 -1.202770 0.535756 -1.071871 15 1 0 -2.618874 0.054656 -2.064749 16 7 0 -2.827311 -0.251799 0.034048 17 1 0 -3.434629 2.067078 -1.691000 18 8 0 -2.713879 1.883892 -1.073066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088538 0.000000 3 H 1.090032 1.792566 0.000000 4 H 1.090516 1.785529 1.786406 0.000000 5 C 2.462289 2.709871 2.656295 3.403927 0.000000 6 H 2.672059 2.460713 2.970086 3.680618 1.088971 7 H 3.408294 3.694570 3.659920 4.228997 1.091148 8 H 2.689171 3.077079 2.419452 3.664505 1.089969 9 C 2.470031 3.404260 2.730248 2.655501 2.465857 10 H 3.414997 4.227480 3.708498 3.665441 2.678131 11 H 2.704234 3.666506 3.105978 2.427701 3.409496 12 H 2.685177 3.695415 2.488995 2.964508 2.707662 13 C 2.489574 2.661970 3.438467 2.727160 2.501518 14 H 2.648472 2.945858 3.654864 2.423920 3.406227 15 H 3.408681 3.665564 4.231302 3.681189 2.715313 16 N 1.508969 2.122280 2.126094 2.127399 1.504149 17 H 3.625336 3.199392 4.508232 4.132785 3.018999 18 O 2.854998 2.460143 3.834278 3.235277 2.894391 6 7 8 9 10 6 H 0.000000 7 H 1.792492 0.000000 8 H 1.783565 1.783888 0.000000 9 C 3.403958 2.684931 2.696885 0.000000 10 H 3.671516 2.433509 3.020840 1.090736 0.000000 11 H 4.225028 3.673072 3.696485 1.090643 1.787938 12 H 3.694163 3.050554 2.479599 1.090113 1.783811 13 C 2.713742 2.719721 3.448737 2.479122 2.712590 14 H 3.680459 3.691378 4.221035 2.642405 3.025823 15 H 3.080185 2.476342 3.698447 2.628280 2.396562 16 N 2.120210 2.126796 2.124328 1.503637 2.128699 17 H 2.541127 3.130587 4.069818 4.205558 4.285471 18 O 2.548218 3.248668 3.884264 3.695832 3.983144 11 12 13 14 15 11 H 0.000000 12 H 1.782968 0.000000 13 C 2.675037 3.432233 0.000000 14 H 2.371789 3.625961 1.092722 0.000000 15 H 2.936093 3.640483 1.094103 1.795164 0.000000 16 N 2.127456 2.123843 1.553389 2.117175 2.131269 17 H 4.593729 5.017895 1.948824 2.776592 2.203403 18 O 3.941604 4.513202 1.373547 2.025074 2.082922 16 17 18 16 N 0.000000 17 H 2.953273 0.000000 18 O 2.408266 0.966892 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.465329 0.325929 -1.471788 2 1 0 0.436605 -0.049364 -1.951982 3 1 0 -1.352780 -0.141668 -1.898347 4 1 0 -0.524552 1.409231 -1.582127 5 6 0 -0.402839 -1.503577 0.174988 6 1 0 0.456079 -1.917824 -0.350862 7 1 0 -0.349823 -1.735658 1.239850 8 1 0 -1.324279 -1.907351 -0.244472 9 6 0 -1.569961 0.598958 0.720538 10 1 0 -1.519920 0.329546 1.776293 11 1 0 -1.534650 1.683245 0.608387 12 1 0 -2.492618 0.214578 0.285447 13 6 0 0.905681 0.587684 0.589715 14 1 0 0.828958 1.663221 0.412588 15 1 0 0.873501 0.375516 1.662567 16 7 0 -0.400336 -0.009891 -0.002098 17 1 0 2.457786 -0.584695 0.469662 18 8 0 2.005341 0.084561 -0.061629 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5526756 2.6798007 2.6730030 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.8969728694 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 150 RedAO= T NBF= 150 NBsUse= 150 1.00D-06 NBFU= 150 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -289.394714076 A.U. after 9 cycles Convg = 0.7714D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000106008 -0.000086135 0.000056619 2 1 -0.000040671 0.000117389 -0.000062615 3 1 -0.000004980 0.000022647 0.000013440 4 1 0.000007240 -0.000022805 -0.000005141 5 6 0.000159398 0.000141810 -0.000058192 6 1 -0.000093529 -0.000001695 -0.000002634 7 1 -0.000178712 0.000000178 -0.000005655 8 1 -0.000071891 -0.000066308 -0.000006316 9 6 -0.000062901 -0.000045436 -0.000051926 10 1 0.000046584 -0.000069053 -0.000021849 11 1 0.000066161 0.000017712 0.000040286 12 1 -0.000015068 -0.000017994 0.000036107 13 6 -0.000285855 -0.000026436 0.000019469 14 1 0.000041408 0.000076558 -0.000057704 15 1 0.000050376 0.000027726 -0.000035625 16 7 0.000105645 0.000064069 -0.000006869 17 1 0.000124620 -0.000205308 -0.000004851 18 8 0.000046165 0.000073082 0.000153454 ------------------------------------------------------------------- Cartesian Forces: Max 0.000285855 RMS 0.000082595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000254554 RMS 0.000076288 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 27 28 29 30 32 31 33 34 35 36 37 DE= -1.60D-05 DEPred=-1.20D-05 R= 1.33D+00 SS= 1.41D+00 RLast= 2.17D-02 DXNew= 5.9663D-01 6.4988D-02 Trust test= 1.33D+00 RLast= 2.17D-02 DXMaxT set to 3.55D-01 ITU= 1 1 1 1 0 -1 0 1 1 0 -1 1 -1 1 1 1 0 -1 0 -1 ITU= 0 1 0 1 -1 1 0 1 1 1 0 -1 -1 1 0 1 0 Eigenvalues --- 0.00216 0.00297 0.00319 0.00571 0.00790 Eigenvalues --- 0.04581 0.04871 0.04976 0.05724 0.05782 Eigenvalues --- 0.05804 0.05840 0.05874 0.05992 0.06120 Eigenvalues --- 0.06851 0.07820 0.13785 0.14601 0.14849 Eigenvalues --- 0.15678 0.15937 0.15982 0.16033 0.16054 Eigenvalues --- 0.16103 0.16142 0.16368 0.16849 0.18009 Eigenvalues --- 0.21204 0.26248 0.28438 0.28948 0.31183 Eigenvalues --- 0.37003 0.37069 0.37195 0.37212 0.37234 Eigenvalues --- 0.37237 0.37255 0.37295 0.37327 0.37481 Eigenvalues --- 0.39974 0.46515 0.69033 En-DIIS/RFO-DIIS IScMMF= 0 using points: 37 36 35 34 33 RFO step: Lambda=-1.14666747D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.06293 -0.20776 0.16043 -0.09473 0.07914 Iteration 1 RMS(Cart)= 0.00205622 RMS(Int)= 0.00000427 Iteration 2 RMS(Cart)= 0.00000445 RMS(Int)= 0.00000030 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05704 0.00015 -0.00002 0.00027 0.00025 2.05729 R2 2.05986 0.00000 -0.00006 0.00000 -0.00006 2.05980 R3 2.06078 0.00001 -0.00006 0.00006 0.00000 2.06078 R4 2.85154 0.00005 0.00031 -0.00014 0.00017 2.85171 R5 2.05786 0.00003 -0.00007 0.00009 0.00002 2.05787 R6 2.06197 0.00006 -0.00002 0.00014 0.00011 2.06208 R7 2.05974 0.00006 -0.00006 0.00015 0.00009 2.05983 R8 2.84243 0.00018 0.00045 0.00020 0.00065 2.84308 R9 2.06119 0.00003 -0.00011 0.00017 0.00005 2.06125 R10 2.06102 0.00007 -0.00008 0.00019 0.00011 2.06113 R11 2.06002 0.00004 -0.00003 0.00005 0.00003 2.06004 R12 2.84146 0.00012 0.00014 0.00035 0.00049 2.84195 R13 2.06495 0.00003 -0.00001 0.00010 0.00008 2.06503 R14 2.06756 0.00000 -0.00012 0.00000 -0.00012 2.06743 R15 2.93548 -0.00010 0.00001 -0.00125 -0.00124 2.93425 R16 2.59563 -0.00020 -0.00005 0.00031 0.00027 2.59589 R17 1.82716 -0.00013 0.00007 -0.00017 -0.00010 1.82706 A1 1.93270 0.00002 -0.00002 0.00004 0.00002 1.93272 A2 1.92075 0.00004 -0.00017 0.00040 0.00023 1.92098 A3 1.89361 -0.00010 0.00009 -0.00041 -0.00031 1.89330 A4 1.92019 0.00000 -0.00013 0.00023 0.00010 1.92029 A5 1.89731 0.00005 0.00021 -0.00013 0.00008 1.89738 A6 1.89860 -0.00001 0.00003 -0.00015 -0.00012 1.89848 A7 1.93053 -0.00013 -0.00032 -0.00024 -0.00056 1.92996 A8 1.91775 -0.00006 0.00003 -0.00027 -0.00024 1.91752 A9 1.89610 0.00009 0.00038 0.00007 0.00044 1.89654 A10 1.91543 -0.00013 -0.00019 -0.00064 -0.00082 1.91460 A11 1.90290 0.00022 0.00015 0.00097 0.00112 1.90402 A12 1.90072 0.00002 -0.00005 0.00014 0.00009 1.90081 A13 1.92155 -0.00003 0.00001 0.00003 0.00005 1.92160 A14 1.91565 -0.00003 -0.00014 0.00024 0.00010 1.91575 A15 1.90655 0.00013 0.00022 0.00040 0.00063 1.90718 A16 1.91443 0.00000 -0.00007 -0.00012 -0.00019 1.91424 A17 1.90493 -0.00006 -0.00007 -0.00032 -0.00039 1.90455 A18 1.90052 -0.00002 0.00005 -0.00024 -0.00020 1.90032 A19 1.92597 -0.00007 -0.00018 -0.00022 -0.00040 1.92557 A20 1.83160 0.00015 0.00031 0.00045 0.00076 1.83236 A21 1.91758 -0.00004 0.00051 -0.00066 -0.00015 1.91744 A22 1.84861 0.00013 -0.00012 0.00112 0.00099 1.84960 A23 2.00150 0.00005 -0.00036 0.00025 -0.00011 2.00139 A24 1.93000 -0.00020 -0.00013 -0.00087 -0.00100 1.92901 A25 1.91304 0.00002 0.00027 -0.00045 -0.00018 1.91286 A26 1.92246 -0.00002 -0.00019 0.00005 -0.00015 1.92232 A27 1.89828 -0.00005 -0.00016 -0.00039 -0.00055 1.89773 A28 1.92221 0.00002 0.00004 0.00040 0.00044 1.92265 A29 1.91618 -0.00003 -0.00021 0.00002 -0.00019 1.91600 A30 1.89139 0.00005 0.00024 0.00037 0.00062 1.89200 A31 3.76682 0.00012 0.00497 0.00292 0.00789 3.77471 A32 4.31355 0.00025 -0.00038 -0.00089 -0.00127 4.31227 D1 -1.11214 0.00002 -0.00178 0.00090 -0.00088 -1.11303 D2 3.05344 -0.00002 -0.00188 0.00066 -0.00122 3.05222 D3 0.98295 -0.00004 -0.00196 0.00041 -0.00155 0.98140 D4 0.99087 0.00001 -0.00162 0.00062 -0.00100 0.98987 D5 -1.12673 -0.00002 -0.00173 0.00039 -0.00133 -1.12806 D6 3.08596 -0.00004 -0.00181 0.00014 -0.00167 3.08429 D7 3.08170 0.00003 -0.00164 0.00073 -0.00090 3.08079 D8 0.96410 0.00000 -0.00174 0.00050 -0.00124 0.96286 D9 -1.10640 -0.00003 -0.00182 0.00025 -0.00157 -1.10797 D10 1.03077 -0.00005 -0.00101 -0.00249 -0.00351 1.02726 D11 -3.13467 -0.00004 -0.00105 -0.00247 -0.00352 -3.13819 D12 -1.05336 0.00002 -0.00086 -0.00175 -0.00261 -1.05597 D13 3.13593 -0.00002 -0.00108 -0.00217 -0.00325 3.13268 D14 -1.02950 -0.00002 -0.00112 -0.00214 -0.00327 -1.03277 D15 1.05180 0.00004 -0.00093 -0.00143 -0.00235 1.04945 D16 -1.05765 -0.00004 -0.00125 -0.00228 -0.00353 -1.06118 D17 1.06010 -0.00004 -0.00129 -0.00226 -0.00355 1.05656 D18 3.14141 0.00002 -0.00109 -0.00154 -0.00263 3.13878 D19 3.12065 0.00004 0.00190 0.00200 0.00390 3.12455 D20 1.00853 0.00001 0.00166 0.00228 0.00394 1.01247 D21 -1.08782 0.00000 0.00173 0.00179 0.00352 -1.08430 D22 -1.06076 0.00006 0.00201 0.00210 0.00411 -1.05665 D23 3.11031 0.00002 0.00177 0.00237 0.00414 3.11445 D24 1.01395 0.00002 0.00185 0.00188 0.00373 1.01768 D25 1.02872 0.00001 0.00191 0.00162 0.00353 1.03225 D26 -1.08339 -0.00002 0.00167 0.00189 0.00356 -1.07983 D27 3.10344 -0.00003 0.00174 0.00140 0.00314 3.10658 D28 1.04027 -0.00003 0.00180 -0.00205 -0.00025 1.04002 D29 3.13341 -0.00005 0.00191 -0.00283 -0.00091 3.13250 D30 -1.04966 -0.00001 0.00199 -0.00210 -0.00011 -1.04978 D31 3.07827 0.00002 0.00169 -0.00160 0.00008 3.07835 D32 -1.11178 0.00000 0.00180 -0.00238 -0.00058 -1.11236 D33 0.98833 0.00004 0.00187 -0.00165 0.00022 0.98855 D34 -1.02659 0.00004 0.00109 -0.00109 0.00000 -1.02659 D35 1.06655 0.00002 0.00120 -0.00187 -0.00067 1.06588 D36 -3.11652 0.00006 0.00127 -0.00114 0.00013 -3.11639 Item Value Threshold Converged? Maximum Force 0.000255 0.000450 YES RMS Force 0.000076 0.000300 YES Maximum Displacement 0.007713 0.001800 NO RMS Displacement 0.002056 0.001200 NO Predicted change in Energy=-1.855120D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.332945 0.370100 1.316680 2 1 0 -2.647943 1.411972 1.338599 3 1 0 -2.756645 -0.178971 2.157573 4 1 0 -1.244470 0.307767 1.340389 5 6 0 -4.331663 -0.253030 0.020268 6 1 0 -4.681600 0.774227 0.110635 7 1 0 -4.679931 -0.696068 -0.914162 8 1 0 -4.692124 -0.842633 0.863222 9 6 0 -2.306910 -1.657311 -0.094270 10 1 0 -2.686333 -2.099066 -1.016580 11 1 0 -1.216567 -1.634495 -0.110466 12 1 0 -2.649212 -2.239584 0.761395 13 6 0 -2.291532 0.579948 -1.162730 14 1 0 -1.203368 0.536541 -1.072428 15 1 0 -2.619236 0.055227 -2.065060 16 7 0 -2.827233 -0.252118 0.033798 17 1 0 -3.432884 2.067088 -1.693250 18 8 0 -2.715799 1.883275 -1.071336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088670 0.000000 3 H 1.090001 1.792662 0.000000 4 H 1.090516 1.785780 1.786443 0.000000 5 C 2.462489 2.710192 2.655982 3.404112 0.000000 6 H 2.670964 2.459751 2.967152 3.680183 1.088981 7 H 3.409064 3.694285 3.660870 4.230021 1.091207 8 H 2.691110 3.080244 2.421129 3.665710 1.090016 9 C 2.470193 3.404396 2.731034 2.654912 2.466729 10 H 3.415519 4.227970 3.710385 3.664304 2.681420 11 H 2.702119 3.664640 3.103932 2.424488 3.410185 12 H 2.686786 3.696895 2.491381 2.966063 2.706716 13 C 2.488620 2.660063 3.437543 2.726908 2.501094 14 H 2.647921 2.943845 3.654796 2.423988 3.406411 15 H 3.408413 3.664216 4.231354 3.681147 2.715884 16 N 1.509060 2.122226 2.126206 2.127391 1.504492 17 H 3.626199 3.199596 4.508982 4.133683 3.021075 18 O 2.852876 2.456525 3.831499 3.234727 2.892476 6 7 8 9 10 6 H 0.000000 7 H 1.792199 0.000000 8 H 1.783462 1.783458 0.000000 9 C 3.404925 2.688390 2.696245 0.000000 10 H 3.675257 2.439944 3.022494 1.090764 0.000000 11 H 4.225788 3.677154 3.695214 1.090702 1.788039 12 H 3.692851 3.051845 2.476960 1.090127 1.783906 13 C 2.715074 2.719274 3.448341 2.479349 2.711889 14 H 3.681607 3.692000 4.221407 2.643404 3.024687 15 H 3.082849 2.476989 3.698358 2.629514 2.396829 16 N 2.120840 2.127959 2.124728 1.503897 2.129405 17 H 2.546523 3.130037 4.072801 4.206626 4.286264 18 O 2.547826 3.245848 3.883163 3.695619 3.982827 11 12 13 14 15 11 H 0.000000 12 H 1.782904 0.000000 13 C 2.677044 3.432194 0.000000 14 H 2.374645 3.627705 1.092767 0.000000 15 H 2.939911 3.640866 1.094039 1.794899 0.000000 16 N 2.127445 2.123938 1.552736 2.117228 2.131415 17 H 4.595539 5.018650 1.948261 2.774659 2.201784 18 O 3.942800 4.512351 1.373687 2.025127 2.082924 16 17 18 16 N 0.000000 17 H 2.954356 0.000000 18 O 2.406999 0.966838 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.463993 0.349853 -1.466195 2 1 0 0.439491 -0.015987 -1.951046 3 1 0 -1.349890 -0.112442 -1.901592 4 1 0 -0.525178 1.434711 -1.558744 5 6 0 -0.401339 -1.506613 0.150425 6 1 0 0.456458 -1.911987 -0.384116 7 1 0 -0.345897 -1.757406 1.210973 8 1 0 -1.323547 -1.904144 -0.273409 9 6 0 -1.571295 0.586466 0.729198 10 1 0 -1.520654 0.303624 1.781434 11 1 0 -1.538603 1.672240 0.630934 12 1 0 -2.493052 0.205645 0.289066 13 6 0 0.904655 0.578586 0.599649 14 1 0 0.828294 1.656908 0.439870 15 1 0 0.873094 0.349665 1.669004 16 7 0 -0.400222 -0.009865 -0.002024 17 1 0 2.459449 -0.587531 0.463602 18 8 0 2.004177 0.085751 -0.060034 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5526643 2.6807807 2.6738018 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.9083110103 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 150 RedAO= T NBF= 150 NBsUse= 150 1.00D-06 NBFU= 150 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -289.394714855 A.U. after 8 cycles Convg = 0.8659D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000033516 -0.000031070 0.000047661 2 1 -0.000021176 0.000022458 -0.000029527 3 1 -0.000007786 0.000002420 0.000025113 4 1 0.000008796 -0.000002431 0.000002952 5 6 0.000071978 0.000056594 0.000012436 6 1 0.000003662 0.000007554 -0.000015068 7 1 -0.000009286 -0.000027261 -0.000029932 8 1 -0.000002756 -0.000036598 0.000018288 9 6 -0.000041178 0.000047910 -0.000003784 10 1 -0.000007803 -0.000012222 -0.000013446 11 1 0.000031104 0.000006287 -0.000002814 12 1 -0.000015220 -0.000007633 0.000027171 13 6 -0.000088458 0.000061099 -0.000010181 14 1 0.000043368 -0.000009181 0.000006965 15 1 0.000008750 -0.000014358 -0.000029047 16 7 -0.000076174 -0.000052828 -0.000024112 17 1 0.000051810 -0.000116260 0.000032860 18 8 0.000016855 0.000105520 -0.000015536 ------------------------------------------------------------------- Cartesian Forces: Max 0.000116260 RMS 0.000038145 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000134636 RMS 0.000025888 Search for a local minimum. Step number 38 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 27 28 29 30 32 31 33 34 35 36 37 38 DE= -7.80D-07 DEPred=-1.86D-06 R= 4.20D-01 Trust test= 4.20D-01 RLast= 1.75D-02 DXMaxT set to 3.55D-01 ITU= 0 1 1 1 1 0 -1 0 1 1 0 -1 1 -1 1 1 1 0 -1 0 ITU= -1 0 1 0 1 -1 1 0 1 1 1 0 -1 -1 1 0 1 0 Eigenvalues --- 0.00231 0.00304 0.00359 0.00552 0.00929 Eigenvalues --- 0.04534 0.04839 0.05030 0.05511 0.05784 Eigenvalues --- 0.05829 0.05849 0.05895 0.05991 0.06041 Eigenvalues --- 0.06659 0.07390 0.14132 0.14718 0.14802 Eigenvalues --- 0.15682 0.15927 0.15977 0.16041 0.16068 Eigenvalues --- 0.16112 0.16151 0.16490 0.16995 0.18097 Eigenvalues --- 0.21581 0.26351 0.28594 0.29645 0.31573 Eigenvalues --- 0.36986 0.37072 0.37193 0.37213 0.37227 Eigenvalues --- 0.37235 0.37245 0.37280 0.37344 0.37475 Eigenvalues --- 0.40778 0.46595 0.66312 En-DIIS/RFO-DIIS IScMMF= 0 using points: 38 37 36 35 34 RFO step: Lambda=-1.67898430D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.76307 0.32868 -0.13978 0.04494 0.00309 Iteration 1 RMS(Cart)= 0.00112849 RMS(Int)= 0.00000255 Iteration 2 RMS(Cart)= 0.00000281 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05729 0.00005 -0.00006 0.00020 0.00014 2.05743 R2 2.05980 0.00002 -0.00001 0.00004 0.00003 2.05984 R3 2.06078 0.00001 -0.00002 0.00006 0.00003 2.06081 R4 2.85171 0.00006 0.00005 0.00003 0.00008 2.85179 R5 2.05787 0.00000 -0.00002 0.00004 0.00002 2.05789 R6 2.06208 0.00004 -0.00004 0.00014 0.00010 2.06218 R7 2.05983 0.00004 -0.00004 0.00013 0.00009 2.05992 R8 2.84308 -0.00006 -0.00003 -0.00024 -0.00027 2.84280 R9 2.06125 0.00002 -0.00005 0.00011 0.00005 2.06130 R10 2.06113 0.00003 -0.00006 0.00015 0.00009 2.06122 R11 2.06004 0.00003 -0.00002 0.00010 0.00008 2.06012 R12 2.84195 -0.00004 -0.00007 -0.00014 -0.00021 2.84174 R13 2.06503 0.00004 -0.00006 0.00014 0.00008 2.06511 R14 2.06743 0.00003 -0.00002 0.00011 0.00009 2.06752 R15 2.93425 0.00002 0.00042 0.00004 0.00046 2.93471 R16 2.59589 -0.00005 -0.00023 0.00005 -0.00018 2.59571 R17 1.82706 -0.00008 0.00005 -0.00028 -0.00023 1.82683 A1 1.93272 0.00001 -0.00001 0.00006 0.00005 1.93278 A2 1.92098 0.00001 -0.00013 0.00022 0.00009 1.92106 A3 1.89330 -0.00004 0.00008 -0.00034 -0.00026 1.89303 A4 1.92029 -0.00001 -0.00009 0.00022 0.00013 1.92042 A5 1.89738 0.00003 0.00009 -0.00006 0.00003 1.89741 A6 1.89848 0.00000 0.00007 -0.00011 -0.00005 1.89843 A7 1.92996 0.00000 0.00003 0.00009 0.00012 1.93008 A8 1.91752 0.00002 0.00000 0.00004 0.00004 1.91755 A9 1.89654 0.00000 0.00005 -0.00001 0.00004 1.89658 A10 1.91460 0.00000 0.00009 -0.00034 -0.00025 1.91436 A11 1.90402 0.00000 -0.00018 0.00030 0.00012 1.90414 A12 1.90081 -0.00002 0.00001 -0.00008 -0.00007 1.90073 A13 1.92160 0.00000 -0.00001 0.00006 0.00005 1.92165 A14 1.91575 0.00000 -0.00007 0.00016 0.00009 1.91584 A15 1.90718 0.00001 -0.00005 0.00010 0.00005 1.90722 A16 1.91424 0.00001 0.00000 0.00002 0.00002 1.91426 A17 1.90455 -0.00001 0.00005 -0.00014 -0.00010 1.90445 A18 1.90032 -0.00001 0.00009 -0.00020 -0.00011 1.90021 A19 1.92557 -0.00001 0.00005 -0.00034 -0.00030 1.92527 A20 1.83236 0.00000 -0.00007 -0.00011 -0.00018 1.83218 A21 1.91744 0.00001 0.00004 -0.00033 -0.00028 1.91715 A22 1.84960 0.00003 -0.00031 0.00035 0.00004 1.84965 A23 2.00139 0.00001 -0.00006 0.00032 0.00026 2.00165 A24 1.92901 -0.00005 0.00035 0.00009 0.00044 1.92945 A25 1.91286 0.00001 0.00014 -0.00016 -0.00002 1.91284 A26 1.92232 0.00001 -0.00001 -0.00001 -0.00002 1.92230 A27 1.89773 -0.00002 0.00007 -0.00021 -0.00015 1.89758 A28 1.92265 -0.00002 -0.00007 0.00004 -0.00003 1.92262 A29 1.91600 0.00001 -0.00008 0.00023 0.00015 1.91614 A30 1.89200 0.00001 -0.00005 0.00012 0.00007 1.89207 A31 3.77471 -0.00001 -0.00266 -0.00124 -0.00390 3.77082 A32 4.31227 0.00013 0.00218 0.00164 0.00382 4.31609 D1 -1.11303 -0.00001 -0.00095 0.00002 -0.00093 -1.11396 D2 3.05222 0.00000 -0.00095 0.00008 -0.00088 3.05135 D3 0.98140 -0.00001 -0.00093 0.00007 -0.00086 0.98054 D4 0.98987 -0.00001 -0.00087 -0.00014 -0.00101 0.98887 D5 -1.12806 0.00000 -0.00087 -0.00008 -0.00095 -1.12901 D6 3.08429 -0.00001 -0.00084 -0.00009 -0.00093 3.08337 D7 3.08079 0.00000 -0.00088 0.00002 -0.00086 3.07993 D8 0.96286 0.00001 -0.00088 0.00008 -0.00080 0.96206 D9 -1.10797 0.00000 -0.00085 0.00007 -0.00078 -1.10875 D10 1.02726 0.00000 0.00009 -0.00013 -0.00004 1.02722 D11 -3.13819 0.00000 0.00012 -0.00022 -0.00010 -3.13829 D12 -1.05597 0.00001 -0.00003 0.00009 0.00006 -1.05591 D13 3.13268 0.00000 0.00004 0.00015 0.00020 3.13288 D14 -1.03277 0.00001 0.00008 0.00006 0.00014 -1.03263 D15 1.04945 0.00001 -0.00007 0.00037 0.00030 1.04975 D16 -1.06118 -0.00001 0.00006 -0.00013 -0.00007 -1.06125 D17 1.05656 -0.00001 0.00009 -0.00022 -0.00013 1.05643 D18 3.13878 0.00000 -0.00006 0.00009 0.00003 3.13881 D19 3.12455 0.00000 -0.00014 -0.00072 -0.00086 3.12369 D20 1.01247 0.00000 -0.00026 -0.00054 -0.00081 1.01166 D21 -1.08430 -0.00001 -0.00009 -0.00092 -0.00101 -1.08531 D22 -1.05665 0.00000 -0.00016 -0.00067 -0.00083 -1.05749 D23 3.11445 0.00000 -0.00028 -0.00050 -0.00078 3.11367 D24 1.01768 -0.00001 -0.00011 -0.00087 -0.00098 1.01670 D25 1.03225 0.00000 -0.00008 -0.00086 -0.00093 1.03132 D26 -1.07983 0.00000 -0.00020 -0.00068 -0.00088 -1.08071 D27 3.10658 -0.00001 -0.00003 -0.00105 -0.00108 3.10550 D28 1.04002 0.00000 0.00064 -0.00188 -0.00124 1.03879 D29 3.13250 0.00000 0.00080 -0.00207 -0.00126 3.13123 D30 -1.04978 -0.00001 0.00064 -0.00181 -0.00117 -1.05094 D31 3.07835 0.00000 0.00052 -0.00216 -0.00163 3.07672 D32 -1.11236 0.00000 0.00068 -0.00235 -0.00166 -1.11402 D33 0.98855 -0.00001 0.00052 -0.00209 -0.00157 0.98698 D34 -1.02659 0.00001 0.00046 -0.00148 -0.00102 -1.02761 D35 1.06588 0.00001 0.00062 -0.00167 -0.00105 1.06483 D36 -3.11639 0.00000 0.00046 -0.00141 -0.00095 -3.11735 Item Value Threshold Converged? Maximum Force 0.000135 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.005548 0.001800 NO RMS Displacement 0.001129 0.001200 YES Predicted change in Energy=-4.348433D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.332839 0.369919 1.316758 2 1 0 -2.646998 1.412133 1.338162 3 1 0 -2.757457 -0.178583 2.157582 4 1 0 -1.244411 0.306594 1.340841 5 6 0 -4.331496 -0.252659 0.020180 6 1 0 -4.681307 0.774631 0.110773 7 1 0 -4.679975 -0.695656 -0.914252 8 1 0 -4.692003 -0.842455 0.863041 9 6 0 -2.307205 -1.657183 -0.094517 10 1 0 -2.687364 -2.099087 -1.016487 11 1 0 -1.216826 -1.634409 -0.111498 12 1 0 -2.648951 -2.239187 0.761607 13 6 0 -2.291063 0.580390 -1.162697 14 1 0 -1.202914 0.537667 -1.071351 15 1 0 -2.617303 0.055081 -2.065272 16 7 0 -2.827210 -0.252006 0.033717 17 1 0 -3.435282 2.064152 -1.692094 18 8 0 -2.715790 1.883529 -1.072218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088744 0.000000 3 H 1.090019 1.792771 0.000000 4 H 1.090534 1.785910 1.786552 0.000000 5 C 2.462387 2.710377 2.655480 3.403969 0.000000 6 H 2.670860 2.459940 2.966351 3.680268 1.088990 7 H 3.409092 3.694475 3.660547 4.230018 1.091260 8 H 2.690979 3.080740 2.420544 3.665310 1.090064 9 C 2.470121 3.404223 2.731471 2.654468 2.466495 10 H 3.415511 4.227844 3.710521 3.664206 2.680885 11 H 2.702357 3.664468 3.105109 2.424364 3.409948 12 H 2.686179 3.696561 2.491307 2.964666 2.706837 13 C 2.488723 2.659471 3.437706 2.727297 2.501308 14 H 2.647250 2.942078 3.654535 2.423590 3.406476 15 H 3.408544 3.664129 4.231636 3.680992 2.717034 16 N 1.509102 2.122125 2.126279 2.127407 1.504347 17 H 3.624775 3.198277 4.506586 4.133718 3.017068 18 O 2.853922 2.457006 3.832187 3.236439 2.892602 6 7 8 9 10 6 H 0.000000 7 H 1.792323 0.000000 8 H 1.783533 1.783386 0.000000 9 C 3.404735 2.688222 2.695916 0.000000 10 H 3.674885 2.439379 3.021644 1.090793 0.000000 11 H 4.225578 3.676830 3.695102 1.090749 1.788131 12 H 3.692852 3.052221 2.476936 1.090169 1.784019 13 C 2.715276 2.719728 3.448568 2.479517 2.712569 14 H 3.681411 3.692657 4.221416 2.644056 3.026396 15 H 3.084322 2.478522 3.699321 2.629046 2.396934 16 N 2.120753 2.127959 2.124585 1.503786 2.129364 17 H 2.542789 3.125834 4.068959 4.203944 4.283501 18 O 2.548015 3.245793 3.883509 3.695874 3.983107 11 12 13 14 15 11 H 0.000000 12 H 1.782990 0.000000 13 C 2.676629 3.432353 0.000000 14 H 2.374748 3.627903 1.092812 0.000000 15 H 2.938188 3.640867 1.094086 1.794788 0.000000 16 N 2.127314 2.123791 1.552980 2.117333 2.131694 17 H 4.593385 5.015745 1.947061 2.774697 2.201072 18 O 3.942812 4.512668 1.373590 2.024880 2.083046 16 17 18 16 N 0.000000 17 H 2.951739 0.000000 18 O 2.407493 0.966716 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.464743 0.350021 -1.466113 2 1 0 0.439129 -0.015004 -1.951021 3 1 0 -1.350268 -0.113117 -1.901416 4 1 0 -0.526919 1.434859 -1.558438 5 6 0 -0.401228 -1.506487 0.150270 6 1 0 0.456312 -1.911795 -0.384753 7 1 0 -0.345479 -1.757553 1.210792 8 1 0 -1.323709 -1.903954 -0.273155 9 6 0 -1.571001 0.586217 0.729771 10 1 0 -1.520390 0.302564 1.781821 11 1 0 -1.537912 1.672094 0.632259 12 1 0 -2.492888 0.205996 0.289291 13 6 0 0.905059 0.578872 0.599078 14 1 0 0.828841 1.657078 0.438140 15 1 0 0.873380 0.351403 1.668788 16 7 0 -0.400268 -0.009864 -0.001969 17 1 0 2.456206 -0.590139 0.463434 18 8 0 2.004631 0.085610 -0.060000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5527587 2.6805522 2.6735403 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.9063947900 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 150 RedAO= T NBF= 150 NBsUse= 150 1.00D-06 NBFU= 150 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -289.394714994 A.U. after 7 cycles Convg = 0.4828D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006357 0.000014416 0.000010997 2 1 -0.000000034 -0.000015978 -0.000006794 3 1 0.000004541 0.000011817 0.000017674 4 1 -0.000007403 0.000002298 0.000012295 5 6 0.000010962 0.000017807 0.000004815 6 1 -0.000010012 -0.000002079 -0.000006894 7 1 0.000007175 0.000001084 -0.000015713 8 1 -0.000004445 -0.000006171 0.000001521 9 6 -0.000004498 0.000011346 0.000003483 10 1 0.000003251 -0.000009030 0.000004982 11 1 0.000002533 -0.000011263 -0.000003018 12 1 -0.000001808 -0.000010576 -0.000002792 13 6 0.000092862 -0.000053969 0.000066001 14 1 0.000002252 -0.000003334 0.000004568 15 1 -0.000032896 0.000010143 0.000000801 16 7 -0.000018427 -0.000004813 -0.000025396 17 1 -0.000048043 0.000079464 -0.000037307 18 8 -0.000002367 -0.000031163 -0.000029222 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092862 RMS 0.000024660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000099699 RMS 0.000022381 Search for a local minimum. Step number 39 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 27 28 29 30 32 31 33 34 35 36 37 38 39 DE= -1.39D-07 DEPred=-4.35D-07 R= 3.19D-01 Trust test= 3.19D-01 RLast= 7.82D-03 DXMaxT set to 3.55D-01 ITU= 0 0 1 1 1 1 0 -1 0 1 1 0 -1 1 -1 1 1 1 0 -1 ITU= 0 -1 0 1 0 1 -1 1 0 1 1 1 0 -1 -1 1 0 1 0 Eigenvalues --- 0.00233 0.00306 0.00359 0.00656 0.01119 Eigenvalues --- 0.04614 0.04896 0.05018 0.05564 0.05780 Eigenvalues --- 0.05812 0.05828 0.05890 0.05988 0.06091 Eigenvalues --- 0.06513 0.08785 0.14206 0.14378 0.14878 Eigenvalues --- 0.15696 0.15936 0.16017 0.16051 0.16099 Eigenvalues --- 0.16117 0.16237 0.16399 0.16529 0.18083 Eigenvalues --- 0.21474 0.26621 0.28595 0.29663 0.31270 Eigenvalues --- 0.36918 0.37053 0.37155 0.37202 0.37228 Eigenvalues --- 0.37238 0.37244 0.37280 0.37352 0.37504 Eigenvalues --- 0.40011 0.46468 0.76002 En-DIIS/RFO-DIIS IScMMF= 0 using points: 39 38 37 36 35 RFO step: Lambda=-7.03227729D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.59778 0.33132 0.05597 -0.00544 0.02037 Iteration 1 RMS(Cart)= 0.00040753 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05743 -0.00003 -0.00006 0.00002 -0.00004 2.05739 R2 2.05984 0.00001 0.00000 0.00002 0.00001 2.05985 R3 2.06081 -0.00001 -0.00002 0.00000 -0.00001 2.06080 R4 2.85179 0.00003 -0.00004 0.00014 0.00010 2.85189 R5 2.05789 0.00000 -0.00001 0.00000 0.00000 2.05789 R6 2.06218 0.00001 -0.00004 0.00005 0.00001 2.06220 R7 2.05992 0.00001 -0.00004 0.00005 0.00002 2.05994 R8 2.84280 0.00000 0.00009 -0.00008 0.00001 2.84281 R9 2.06130 0.00000 -0.00002 0.00002 0.00000 2.06130 R10 2.06122 0.00000 -0.00004 0.00004 0.00000 2.06122 R11 2.06012 0.00000 -0.00002 0.00002 0.00000 2.06012 R12 2.84174 0.00002 0.00004 0.00001 0.00005 2.84179 R13 2.06511 0.00000 -0.00004 0.00004 0.00000 2.06511 R14 2.06752 0.00000 -0.00003 0.00002 0.00000 2.06752 R15 2.93471 0.00000 0.00009 -0.00013 -0.00004 2.93466 R16 2.59571 0.00008 0.00004 0.00004 0.00008 2.59579 R17 1.82683 0.00008 0.00009 0.00001 0.00011 1.82694 A1 1.93278 -0.00001 -0.00002 -0.00002 -0.00004 1.93274 A2 1.92106 0.00000 -0.00006 0.00002 -0.00004 1.92102 A3 1.89303 -0.00002 0.00008 -0.00017 -0.00010 1.89294 A4 1.92042 -0.00002 -0.00007 -0.00001 -0.00008 1.92034 A5 1.89741 0.00003 0.00005 0.00014 0.00019 1.89760 A6 1.89843 0.00001 0.00003 0.00005 0.00007 1.89850 A7 1.93008 0.00000 -0.00005 -0.00001 -0.00006 1.93002 A8 1.91755 0.00000 0.00000 0.00006 0.00005 1.91761 A9 1.89658 0.00002 0.00001 0.00009 0.00011 1.89669 A10 1.91436 0.00001 0.00013 -0.00010 0.00004 1.91440 A11 1.90414 -0.00002 -0.00010 -0.00003 -0.00013 1.90401 A12 1.90073 0.00000 0.00001 -0.00002 -0.00001 1.90073 A13 1.92165 -0.00001 -0.00004 -0.00004 -0.00008 1.92157 A14 1.91584 -0.00001 -0.00007 -0.00002 -0.00009 1.91575 A15 1.90722 0.00001 -0.00001 0.00003 0.00002 1.90725 A16 1.91426 -0.00001 -0.00001 0.00001 0.00000 1.91426 A17 1.90445 0.00001 0.00006 0.00001 0.00007 1.90452 A18 1.90021 0.00001 0.00007 0.00001 0.00008 1.90029 A19 1.92527 0.00002 0.00018 0.00003 0.00020 1.92548 A20 1.83218 -0.00001 0.00000 0.00007 0.00007 1.83225 A21 1.91715 -0.00002 0.00009 0.00005 0.00014 1.91729 A22 1.84965 -0.00004 -0.00012 0.00000 -0.00013 1.84952 A23 2.00165 -0.00005 -0.00011 -0.00014 -0.00025 2.00141 A24 1.92945 0.00010 -0.00004 0.00001 -0.00002 1.92942 A25 1.91284 0.00000 0.00007 0.00001 0.00008 1.91292 A26 1.92230 0.00000 0.00003 0.00007 0.00010 1.92240 A27 1.89758 0.00001 0.00004 -0.00003 0.00001 1.89760 A28 1.92262 0.00000 -0.00001 -0.00003 -0.00004 1.92258 A29 1.91614 0.00000 -0.00007 -0.00001 -0.00008 1.91606 A30 1.89207 -0.00001 -0.00006 0.00000 -0.00006 1.89200 A31 3.77082 0.00000 0.00070 0.00007 0.00077 3.77159 A32 4.31609 -0.00009 -0.00115 0.00001 -0.00113 4.31496 D1 -1.11396 0.00000 0.00027 -0.00016 0.00011 -1.11385 D2 3.05135 0.00000 0.00022 -0.00018 0.00004 3.05139 D3 0.98054 0.00000 0.00025 -0.00019 0.00006 0.98060 D4 0.98887 0.00000 0.00033 -0.00021 0.00011 0.98898 D5 -1.12901 0.00000 0.00027 -0.00022 0.00005 -1.12896 D6 3.08337 0.00000 0.00030 -0.00024 0.00007 3.08343 D7 3.07993 0.00000 0.00028 -0.00011 0.00017 3.08011 D8 0.96206 0.00000 0.00023 -0.00012 0.00011 0.96217 D9 -1.10875 0.00001 0.00026 -0.00014 0.00012 -1.10862 D10 1.02722 0.00000 -0.00002 -0.00026 -0.00027 1.02695 D11 -3.13829 0.00001 0.00006 -0.00019 -0.00012 -3.13841 D12 -1.05591 0.00000 -0.00006 -0.00022 -0.00028 -1.05619 D13 3.13288 0.00000 -0.00013 -0.00023 -0.00036 3.13252 D14 -1.03263 0.00000 -0.00006 -0.00016 -0.00021 -1.03284 D15 1.04975 -0.00001 -0.00018 -0.00019 -0.00037 1.04938 D16 -1.06125 0.00000 -0.00002 -0.00037 -0.00039 -1.06165 D17 1.05643 0.00000 0.00005 -0.00030 -0.00025 1.05618 D18 3.13881 -0.00001 -0.00007 -0.00033 -0.00041 3.13840 D19 3.12369 0.00000 0.00027 -0.00039 -0.00012 3.12357 D20 1.01166 -0.00001 0.00017 -0.00043 -0.00026 1.01140 D21 -1.08531 0.00000 0.00030 -0.00039 -0.00009 -1.08540 D22 -1.05749 0.00000 0.00025 -0.00041 -0.00016 -1.05764 D23 3.11367 -0.00001 0.00015 -0.00045 -0.00029 3.11338 D24 1.01670 0.00000 0.00028 -0.00041 -0.00012 1.01657 D25 1.03132 0.00000 0.00032 -0.00039 -0.00007 1.03125 D26 -1.08071 0.00000 0.00022 -0.00043 -0.00020 -1.08091 D27 3.10550 0.00001 0.00035 -0.00039 -0.00004 3.10547 D28 1.03879 0.00001 0.00070 -0.00010 0.00060 1.03939 D29 3.13123 0.00001 0.00077 -0.00011 0.00066 3.13189 D30 -1.05094 0.00001 0.00068 -0.00016 0.00052 -1.05042 D31 3.07672 0.00001 0.00085 -0.00004 0.00081 3.07753 D32 -1.11402 0.00001 0.00091 -0.00005 0.00087 -1.11316 D33 0.98698 0.00000 0.00082 -0.00010 0.00073 0.98771 D34 -1.02761 -0.00002 0.00061 -0.00020 0.00041 -1.02720 D35 1.06483 -0.00001 0.00067 -0.00021 0.00047 1.06530 D36 -3.11735 -0.00002 0.00058 -0.00026 0.00033 -3.11702 Item Value Threshold Converged? Maximum Force 0.000100 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.001913 0.001800 NO RMS Displacement 0.000408 0.001200 YES Predicted change in Energy=-9.014552D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.332883 0.370045 1.316837 2 1 0 -2.647218 1.412187 1.338084 3 1 0 -2.757305 -0.178338 2.157847 4 1 0 -1.244448 0.306960 1.340934 5 6 0 -4.331512 -0.252825 0.020136 6 1 0 -4.681520 0.774384 0.110864 7 1 0 -4.679738 -0.695636 -0.914488 8 1 0 -4.692044 -0.842899 0.862802 9 6 0 -2.307146 -1.657234 -0.094442 10 1 0 -2.687408 -2.099225 -1.016327 11 1 0 -1.216769 -1.634473 -0.111635 12 1 0 -2.648732 -2.239300 0.761705 13 6 0 -2.291162 0.580254 -1.162675 14 1 0 -1.202993 0.537146 -1.071757 15 1 0 -2.618149 0.055192 -2.065122 16 7 0 -2.827223 -0.252057 0.033808 17 1 0 -3.434556 2.065164 -1.692287 18 8 0 -2.715589 1.883524 -1.072008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088723 0.000000 3 H 1.090026 1.792735 0.000000 4 H 1.090527 1.785860 1.786504 0.000000 5 C 2.462502 2.710368 2.655840 3.404090 0.000000 6 H 2.670947 2.459928 2.966551 3.680356 1.088989 7 H 3.409137 3.694338 3.660955 4.230052 1.091268 8 H 2.691286 3.081009 2.421156 3.665611 1.090072 9 C 2.470269 3.404280 2.731773 2.654749 2.466485 10 H 3.415646 4.227870 3.710806 3.664498 2.680770 11 H 2.702653 3.664697 3.105500 2.424848 3.409976 12 H 2.686375 3.696697 2.491699 2.964955 2.706983 13 C 2.488756 2.659451 3.437822 2.727335 2.501217 14 H 2.647632 2.942587 3.654880 2.424002 3.406452 15 H 3.408542 3.663890 4.231710 3.681258 2.716392 16 N 1.509154 2.122085 2.126468 2.127500 1.504351 17 H 3.625181 3.198347 4.507272 4.133798 3.018277 18 O 2.853711 2.456700 3.832099 3.236062 2.892745 6 7 8 9 10 6 H 0.000000 7 H 1.792292 0.000000 8 H 1.783571 1.783423 0.000000 9 C 3.404787 2.688185 2.695773 0.000000 10 H 3.674871 2.439224 3.021266 1.090792 0.000000 11 H 4.225707 3.676702 3.695085 1.090750 1.788083 12 H 3.692982 3.052459 2.476950 1.090169 1.783961 13 C 2.715400 2.719335 3.448500 2.479462 2.712571 14 H 3.681715 3.692186 4.221436 2.643786 3.026056 15 H 3.083773 2.477468 3.698695 2.629203 2.397140 16 N 2.120834 2.127872 2.124590 1.503812 2.129404 17 H 2.544088 3.126894 4.070207 4.204808 4.284541 18 O 2.548385 3.245730 3.883716 3.695867 3.983239 11 12 13 14 15 11 H 0.000000 12 H 1.782991 0.000000 13 C 2.676569 3.432343 0.000000 14 H 2.374437 3.627726 1.092811 0.000000 15 H 2.938528 3.640959 1.094085 1.794915 0.000000 16 N 2.127390 2.123871 1.552957 2.117367 2.131577 17 H 4.593947 5.016772 1.947510 2.774846 2.201253 18 O 3.942725 4.512721 1.373634 2.025014 2.082923 16 17 18 16 N 0.000000 17 H 2.952587 0.000000 18 O 2.407488 0.966774 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.464431 0.359375 -1.463982 2 1 0 0.439483 -0.002753 -1.950931 3 1 0 -1.349920 -0.100729 -1.902583 4 1 0 -0.526321 1.444782 -1.549485 5 6 0 -0.401417 -1.507411 0.140716 6 1 0 0.456022 -1.909541 -0.396861 7 1 0 -0.345548 -1.765017 1.199670 8 1 0 -1.324026 -1.902093 -0.285049 9 6 0 -1.571075 0.581670 0.733324 10 1 0 -1.520721 0.291170 1.783515 11 1 0 -1.537815 1.668163 0.642971 12 1 0 -2.493002 0.204502 0.290306 13 6 0 0.904948 0.574853 0.602967 14 1 0 0.828685 1.654142 0.449493 15 1 0 0.873286 0.339767 1.671028 16 7 0 -0.400306 -0.009856 -0.002099 17 1 0 2.457151 -0.592581 0.459577 18 8 0 2.004590 0.086033 -0.059388 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5525680 2.6804285 2.6735543 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.9021043598 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 150 RedAO= T NBF= 150 NBsUse= 150 1.00D-06 NBFU= 150 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -289.394714383 A.U. after 8 cycles Convg = 0.3500D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000269 0.000007437 -0.000004594 2 1 -0.000008299 -0.000002432 -0.000001362 3 1 -0.000006179 -0.000001118 -0.000000474 4 1 0.000002247 0.000000693 0.000001979 5 6 0.000003221 0.000002766 0.000008472 6 1 0.000005016 0.000001984 -0.000002539 7 1 0.000006324 -0.000004986 -0.000006917 8 1 -0.000004246 0.000001163 0.000000293 9 6 -0.000003755 0.000008513 0.000008719 10 1 -0.000005331 -0.000001642 -0.000002672 11 1 0.000003605 -0.000004801 0.000001611 12 1 -0.000003151 0.000000829 0.000003272 13 6 0.000006526 -0.000015448 0.000017923 14 1 0.000002241 0.000004557 0.000010455 15 1 0.000003507 -0.000002602 -0.000002680 16 7 -0.000010470 -0.000000804 -0.000011884 17 1 -0.000002214 0.000005107 -0.000005695 18 8 0.000011226 0.000000783 -0.000013909 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017923 RMS 0.000006265 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000026491 RMS 0.000005377 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 27 28 29 30 32 31 33 34 35 36 37 38 39 40 DE= 6.10D-07 DEPred=-9.01D-08 R=-6.77D+00 Trust test=-6.77D+00 RLast= 2.63D-03 DXMaxT set to 1.77D-01 ITU= -1 0 0 1 1 1 1 0 -1 0 1 1 0 -1 1 -1 1 1 1 0 ITU= -1 0 -1 0 1 0 1 -1 1 0 1 1 1 0 -1 -1 1 0 1 0 Eigenvalues --- 0.00229 0.00302 0.00366 0.00763 0.01231 Eigenvalues --- 0.04615 0.04922 0.05024 0.05606 0.05745 Eigenvalues --- 0.05781 0.05840 0.05898 0.06017 0.06142 Eigenvalues --- 0.06799 0.08351 0.14121 0.14268 0.14703 Eigenvalues --- 0.15730 0.15892 0.16012 0.16035 0.16096 Eigenvalues --- 0.16117 0.16151 0.16386 0.17231 0.18422 Eigenvalues --- 0.21367 0.26664 0.28476 0.29210 0.31806 Eigenvalues --- 0.36984 0.37014 0.37167 0.37212 0.37228 Eigenvalues --- 0.37237 0.37240 0.37274 0.37358 0.37617 Eigenvalues --- 0.39739 0.47080 0.73097 En-DIIS/RFO-DIIS IScMMF= 0 using points: 40 39 38 37 36 RFO step: Lambda=-5.75732715D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.85534 0.12947 -0.01987 0.01863 0.01643 Iteration 1 RMS(Cart)= 0.00021399 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05739 0.00000 0.00000 0.00000 0.00000 2.05739 R2 2.05985 0.00000 0.00000 0.00000 0.00001 2.05986 R3 2.06080 0.00000 0.00000 0.00001 0.00001 2.06081 R4 2.85189 -0.00001 -0.00003 0.00004 0.00001 2.85189 R5 2.05789 0.00000 0.00000 0.00000 0.00000 2.05789 R6 2.06220 0.00000 0.00000 0.00002 0.00001 2.06221 R7 2.05994 0.00000 0.00000 0.00002 0.00001 2.05995 R8 2.84281 -0.00001 -0.00003 -0.00001 -0.00004 2.84277 R9 2.06130 0.00001 0.00000 0.00001 0.00001 2.06131 R10 2.06122 0.00000 0.00000 0.00001 0.00001 2.06123 R11 2.06012 0.00000 0.00000 0.00000 0.00000 2.06012 R12 2.84179 -0.00001 -0.00003 0.00002 -0.00001 2.84178 R13 2.06511 0.00000 0.00000 0.00000 0.00000 2.06511 R14 2.06752 0.00000 0.00001 0.00000 0.00001 2.06753 R15 2.93466 0.00000 0.00008 -0.00011 -0.00002 2.93464 R16 2.59579 0.00001 0.00000 -0.00002 -0.00002 2.59577 R17 1.82694 0.00001 -0.00001 0.00003 0.00001 1.82695 A1 1.93274 0.00000 0.00001 -0.00002 -0.00001 1.93273 A2 1.92102 0.00000 0.00000 0.00002 0.00002 1.92104 A3 1.89294 0.00000 0.00001 -0.00005 -0.00004 1.89290 A4 1.92034 0.00000 0.00001 -0.00001 0.00000 1.92034 A5 1.89760 -0.00001 -0.00002 0.00002 -0.00001 1.89760 A6 1.89850 0.00000 -0.00001 0.00005 0.00004 1.89854 A7 1.93002 0.00001 0.00003 0.00000 0.00003 1.93005 A8 1.91761 0.00000 0.00001 0.00000 0.00001 1.91761 A9 1.89669 -0.00001 -0.00003 0.00004 0.00000 1.89669 A10 1.91440 0.00000 0.00003 -0.00004 -0.00001 1.91439 A11 1.90401 -0.00001 -0.00003 -0.00003 -0.00006 1.90395 A12 1.90073 0.00000 -0.00001 0.00003 0.00002 1.90075 A13 1.92157 0.00000 0.00000 -0.00002 -0.00002 1.92155 A14 1.91575 0.00000 0.00001 -0.00002 -0.00001 1.91573 A15 1.90725 -0.00001 -0.00002 -0.00001 -0.00003 1.90721 A16 1.91426 0.00000 0.00001 0.00000 0.00001 1.91426 A17 1.90452 0.00001 0.00001 0.00004 0.00005 1.90457 A18 1.90029 0.00000 0.00000 0.00002 0.00001 1.90030 A19 1.92548 0.00000 0.00000 0.00005 0.00005 1.92553 A20 1.83225 -0.00001 -0.00006 0.00004 -0.00001 1.83223 A21 1.91729 -0.00001 -0.00002 -0.00006 -0.00008 1.91721 A22 1.84952 0.00000 -0.00002 0.00002 0.00000 1.84952 A23 2.00141 -0.00001 0.00004 -0.00007 -0.00003 2.00138 A24 1.92942 0.00003 0.00004 0.00005 0.00008 1.92951 A25 1.91292 0.00000 0.00000 -0.00001 -0.00002 1.91290 A26 1.92240 0.00001 0.00000 0.00004 0.00004 1.92244 A27 1.89760 0.00000 0.00001 -0.00003 -0.00002 1.89757 A28 1.92258 0.00000 -0.00001 -0.00002 -0.00003 1.92255 A29 1.91606 0.00001 0.00003 0.00004 0.00007 1.91612 A30 1.89200 0.00000 -0.00002 -0.00002 -0.00004 1.89197 A31 3.77159 0.00000 -0.00029 -0.00001 -0.00030 3.77128 A32 4.31496 -0.00001 -0.00001 0.00011 0.00010 4.31505 D1 -1.11385 0.00000 0.00012 0.00021 0.00033 -1.11353 D2 3.05139 0.00000 0.00013 0.00021 0.00034 3.05174 D3 0.98060 0.00001 0.00015 0.00023 0.00038 0.98098 D4 0.98898 0.00000 0.00012 0.00016 0.00028 0.98926 D5 -1.12896 0.00000 0.00013 0.00017 0.00030 -1.12866 D6 3.08343 0.00000 0.00015 0.00019 0.00034 3.08377 D7 3.08011 0.00000 0.00011 0.00019 0.00030 3.08041 D8 0.96217 0.00000 0.00012 0.00020 0.00032 0.96249 D9 -1.10862 0.00000 0.00015 0.00022 0.00036 -1.10826 D10 1.02695 0.00000 0.00017 -0.00023 -0.00006 1.02689 D11 -3.13841 0.00000 0.00016 -0.00020 -0.00004 -3.13845 D12 -1.05619 0.00000 0.00014 -0.00021 -0.00006 -1.05625 D13 3.13252 0.00000 0.00016 -0.00022 -0.00005 3.13246 D14 -1.03284 0.00000 0.00016 -0.00019 -0.00003 -1.03287 D15 1.04938 0.00000 0.00014 -0.00020 -0.00006 1.04932 D16 -1.06165 0.00000 0.00018 -0.00026 -0.00008 -1.06173 D17 1.05618 0.00000 0.00018 -0.00024 -0.00006 1.05612 D18 3.13840 0.00000 0.00016 -0.00024 -0.00008 3.13832 D19 3.12357 0.00000 -0.00015 -0.00021 -0.00036 3.12321 D20 1.01140 0.00000 -0.00014 -0.00021 -0.00035 1.01106 D21 -1.08540 -0.00001 -0.00015 -0.00023 -0.00039 -1.08579 D22 -1.05764 0.00000 -0.00015 -0.00022 -0.00037 -1.05801 D23 3.11338 0.00000 -0.00014 -0.00022 -0.00036 3.11302 D24 1.01657 -0.00001 -0.00015 -0.00024 -0.00040 1.01617 D25 1.03125 0.00000 -0.00014 -0.00019 -0.00033 1.03092 D26 -1.08091 0.00000 -0.00013 -0.00019 -0.00032 -1.08123 D27 3.10547 0.00000 -0.00014 -0.00021 -0.00036 3.10511 D28 1.03939 0.00000 -0.00008 -0.00021 -0.00029 1.03910 D29 3.13189 0.00000 -0.00006 -0.00022 -0.00028 3.13161 D30 -1.05042 -0.00001 -0.00007 -0.00023 -0.00030 -1.05073 D31 3.07753 0.00000 -0.00011 -0.00013 -0.00024 3.07729 D32 -1.11316 0.00000 -0.00009 -0.00014 -0.00023 -1.11339 D33 0.98771 -0.00001 -0.00010 -0.00015 -0.00025 0.98746 D34 -1.02720 0.00000 -0.00004 -0.00018 -0.00022 -1.02742 D35 1.06530 0.00000 -0.00003 -0.00019 -0.00022 1.06508 D36 -3.11702 0.00000 -0.00004 -0.00020 -0.00024 -3.11725 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000797 0.001800 YES RMS Displacement 0.000214 0.001200 YES Predicted change in Energy=-1.251261D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0887 -DE/DX = 0.0 ! ! R2 R(1,3) 1.09 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0905 -DE/DX = 0.0 ! ! R4 R(1,16) 1.5092 -DE/DX = 0.0 ! ! R5 R(5,6) 1.089 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0913 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0901 -DE/DX = 0.0 ! ! R8 R(5,16) 1.5044 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0908 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0908 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0902 -DE/DX = 0.0 ! ! R12 R(9,16) 1.5038 -DE/DX = 0.0 ! ! R13 R(13,14) 1.0928 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0941 -DE/DX = 0.0 ! ! R15 R(13,16) 1.553 -DE/DX = 0.0 ! ! R16 R(13,18) 1.3736 -DE/DX = 0.0 ! ! R17 R(17,18) 0.9668 -DE/DX = 0.0 ! ! A1 A(2,1,3) 110.7378 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.0662 -DE/DX = 0.0 ! ! A3 A(2,1,16) 108.4574 -DE/DX = 0.0 ! ! A4 A(3,1,4) 110.0275 -DE/DX = 0.0 ! ! A5 A(3,1,16) 108.7245 -DE/DX = 0.0 ! ! A6 A(4,1,16) 108.7762 -DE/DX = 0.0 ! ! A7 A(6,5,7) 110.5821 -DE/DX = 0.0 ! ! A8 A(6,5,8) 109.8707 -DE/DX = 0.0 ! ! A9 A(6,5,16) 108.6723 -DE/DX = 0.0 ! ! A10 A(7,5,8) 109.6868 -DE/DX = 0.0 ! ! A11 A(7,5,16) 109.0917 -DE/DX = 0.0 ! ! A12 A(8,5,16) 108.9037 -DE/DX = 0.0 ! ! A13 A(10,9,11) 110.0979 -DE/DX = 0.0 ! ! A14 A(10,9,12) 109.7642 -DE/DX = 0.0 ! ! A15 A(10,9,16) 109.2772 -DE/DX = 0.0 ! ! A16 A(11,9,12) 109.6788 -DE/DX = 0.0 ! ! A17 A(11,9,16) 109.1211 -DE/DX = 0.0 ! ! A18 A(12,9,16) 108.8786 -DE/DX = 0.0 ! ! A19 A(14,13,15) 110.3217 -DE/DX = 0.0 ! ! A20 A(14,13,16) 104.9799 -DE/DX = 0.0 ! ! A21 A(14,13,18) 109.8527 -DE/DX = 0.0 ! ! A22 A(15,13,16) 105.9697 -DE/DX = 0.0 ! ! A23 A(15,13,18) 114.6722 -DE/DX = 0.0 ! ! A24 A(16,13,18) 110.5478 -DE/DX = 0.0 ! ! A25 A(1,16,5) 109.602 -DE/DX = 0.0 ! ! A26 A(1,16,9) 110.1453 -DE/DX = 0.0 ! ! A27 A(1,16,13) 108.7242 -DE/DX = 0.0 ! ! A28 A(5,16,9) 110.1557 -DE/DX = 0.0 ! ! A29 A(5,16,13) 109.7821 -DE/DX = 0.0 ! ! A30 A(9,16,13) 108.4039 -DE/DX = 0.0 ! ! A31 L(13,18,17,2,-1) 216.0961 -DE/DX = 0.0 ! ! A32 L(13,18,17,2,-2) 247.2288 -DE/DX = 0.0 ! ! D1 D(2,1,16,5) -63.8191 -DE/DX = 0.0 ! ! D2 D(2,1,16,9) 174.8319 -DE/DX = 0.0 ! ! D3 D(2,1,16,13) 56.1843 -DE/DX = 0.0 ! ! D4 D(3,1,16,5) 56.6643 -DE/DX = 0.0 ! ! D5 D(3,1,16,9) -64.6846 -DE/DX = 0.0 ! ! D6 D(3,1,16,13) 176.6677 -DE/DX = 0.0 ! ! D7 D(4,1,16,5) 176.4772 -DE/DX = 0.0 ! ! D8 D(4,1,16,9) 55.1283 -DE/DX = 0.0 ! ! D9 D(4,1,16,13) -63.5194 -DE/DX = 0.0 ! ! D10 D(6,5,16,1) 58.8397 -DE/DX = 0.0 ! ! D11 D(6,5,16,9) -179.8177 -DE/DX = 0.0 ! ! D12 D(6,5,16,13) -60.5154 -DE/DX = 0.0 ! ! D13 D(7,5,16,1) 179.4801 -DE/DX = 0.0 ! ! D14 D(7,5,16,9) -59.1773 -DE/DX = 0.0 ! ! D15 D(7,5,16,13) 60.125 -DE/DX = 0.0 ! ! D16 D(8,5,16,1) -60.8279 -DE/DX = 0.0 ! ! D17 D(8,5,16,9) 60.5148 -DE/DX = 0.0 ! ! D18 D(8,5,16,13) 179.8171 -DE/DX = 0.0 ! ! D19 D(10,9,16,1) 178.9673 -DE/DX = 0.0 ! ! D20 D(10,9,16,5) 57.9492 -DE/DX = 0.0 ! ! D21 D(10,9,16,13) -62.1888 -DE/DX = 0.0 ! ! D22 D(11,9,16,1) -60.5984 -DE/DX = 0.0 ! ! D23 D(11,9,16,5) 178.3834 -DE/DX = 0.0 ! ! D24 D(11,9,16,13) 58.2454 -DE/DX = 0.0 ! ! D25 D(12,9,16,1) 59.0863 -DE/DX = 0.0 ! ! D26 D(12,9,16,5) -61.9318 -DE/DX = 0.0 ! ! D27 D(12,9,16,13) 177.9301 -DE/DX = 0.0 ! ! D28 D(14,13,16,1) 59.5528 -DE/DX = 0.0 ! ! D29 D(14,13,16,5) 179.4443 -DE/DX = 0.0 ! ! D30 D(14,13,16,9) -60.1849 -DE/DX = 0.0 ! ! D31 D(15,13,16,1) 176.3293 -DE/DX = 0.0 ! ! D32 D(15,13,16,5) -63.7791 -DE/DX = 0.0 ! ! D33 D(15,13,16,9) 56.5916 -DE/DX = 0.0 ! ! D34 D(18,13,16,1) -58.8542 -DE/DX = 0.0 ! ! D35 D(18,13,16,5) 61.0373 -DE/DX = 0.0 ! ! D36 D(18,13,16,9) -178.5919 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.332883 0.370045 1.316837 2 1 0 -2.647218 1.412187 1.338084 3 1 0 -2.757305 -0.178338 2.157847 4 1 0 -1.244448 0.306960 1.340934 5 6 0 -4.331512 -0.252825 0.020136 6 1 0 -4.681520 0.774384 0.110864 7 1 0 -4.679738 -0.695636 -0.914488 8 1 0 -4.692044 -0.842899 0.862802 9 6 0 -2.307146 -1.657234 -0.094442 10 1 0 -2.687408 -2.099225 -1.016327 11 1 0 -1.216769 -1.634473 -0.111635 12 1 0 -2.648732 -2.239300 0.761705 13 6 0 -2.291162 0.580254 -1.162675 14 1 0 -1.202993 0.537146 -1.071757 15 1 0 -2.618149 0.055192 -2.065122 16 7 0 -2.827223 -0.252057 0.033808 17 1 0 -3.434556 2.065164 -1.692287 18 8 0 -2.715589 1.883524 -1.072008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088723 0.000000 3 H 1.090026 1.792735 0.000000 4 H 1.090527 1.785860 1.786504 0.000000 5 C 2.462502 2.710368 2.655840 3.404090 0.000000 6 H 2.670947 2.459928 2.966551 3.680356 1.088989 7 H 3.409137 3.694338 3.660955 4.230052 1.091268 8 H 2.691286 3.081009 2.421156 3.665611 1.090072 9 C 2.470269 3.404280 2.731773 2.654749 2.466485 10 H 3.415646 4.227870 3.710806 3.664498 2.680770 11 H 2.702653 3.664697 3.105500 2.424848 3.409976 12 H 2.686375 3.696697 2.491699 2.964955 2.706983 13 C 2.488756 2.659451 3.437822 2.727335 2.501217 14 H 2.647632 2.942587 3.654880 2.424002 3.406452 15 H 3.408542 3.663890 4.231710 3.681258 2.716392 16 N 1.509154 2.122085 2.126468 2.127500 1.504351 17 H 3.625181 3.198347 4.507272 4.133798 3.018277 18 O 2.853711 2.456700 3.832099 3.236062 2.892745 6 7 8 9 10 6 H 0.000000 7 H 1.792292 0.000000 8 H 1.783571 1.783423 0.000000 9 C 3.404787 2.688185 2.695773 0.000000 10 H 3.674871 2.439224 3.021266 1.090792 0.000000 11 H 4.225707 3.676702 3.695085 1.090750 1.788083 12 H 3.692982 3.052459 2.476950 1.090169 1.783961 13 C 2.715400 2.719335 3.448500 2.479462 2.712571 14 H 3.681715 3.692186 4.221436 2.643786 3.026056 15 H 3.083773 2.477468 3.698695 2.629203 2.397140 16 N 2.120834 2.127872 2.124590 1.503812 2.129404 17 H 2.544088 3.126894 4.070207 4.204808 4.284541 18 O 2.548385 3.245730 3.883716 3.695867 3.983239 11 12 13 14 15 11 H 0.000000 12 H 1.782991 0.000000 13 C 2.676569 3.432343 0.000000 14 H 2.374437 3.627726 1.092811 0.000000 15 H 2.938528 3.640959 1.094085 1.794915 0.000000 16 N 2.127390 2.123871 1.552957 2.117367 2.131577 17 H 4.593947 5.016772 1.947510 2.774846 2.201253 18 O 3.942725 4.512721 1.373634 2.025014 2.082923 16 17 18 16 N 0.000000 17 H 2.952587 0.000000 18 O 2.407488 0.966774 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.464431 0.359375 -1.463982 2 1 0 0.439483 -0.002753 -1.950931 3 1 0 -1.349920 -0.100729 -1.902583 4 1 0 -0.526321 1.444782 -1.549485 5 6 0 -0.401417 -1.507411 0.140716 6 1 0 0.456022 -1.909541 -0.396861 7 1 0 -0.345548 -1.765017 1.199670 8 1 0 -1.324026 -1.902093 -0.285049 9 6 0 -1.571075 0.581670 0.733324 10 1 0 -1.520721 0.291170 1.783515 11 1 0 -1.537815 1.668163 0.642971 12 1 0 -2.493002 0.204502 0.290306 13 6 0 0.904948 0.574853 0.602967 14 1 0 0.828685 1.654142 0.449493 15 1 0 0.873286 0.339767 1.671028 16 7 0 -0.400306 -0.009856 -0.002099 17 1 0 2.457151 -0.592581 0.459577 18 8 0 2.004590 0.086033 -0.059388 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5525680 2.6804285 2.6735543 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.35131 -14.63752 -10.47073 -10.41272 -10.41093 Alpha occ. eigenvalues -- -10.40416 -1.24405 -1.17539 -0.92492 -0.91948 Alpha occ. eigenvalues -- -0.90386 -0.80328 -0.73459 -0.70801 -0.69722 Alpha occ. eigenvalues -- -0.66944 -0.63566 -0.60343 -0.59482 -0.58363 Alpha occ. eigenvalues -- -0.57759 -0.57475 -0.57240 -0.52932 -0.48763 Alpha virt. eigenvalues -- -0.12458 -0.09722 -0.06802 -0.06444 -0.06155 Alpha virt. eigenvalues -- -0.05044 -0.02873 -0.02501 -0.01878 -0.01202 Alpha virt. eigenvalues -- 0.00027 0.00604 0.01059 0.02301 0.03740 Alpha virt. eigenvalues -- 0.04675 0.07485 0.29050 0.29680 0.30070 Alpha virt. eigenvalues -- 0.31335 0.33229 0.37271 0.42204 0.43048 Alpha virt. eigenvalues -- 0.46487 0.53804 0.54803 0.56261 0.58423 Alpha virt. eigenvalues -- 0.59623 0.62393 0.64453 0.66460 0.66786 Alpha virt. eigenvalues -- 0.68395 0.69451 0.70824 0.72209 0.73163 Alpha virt. eigenvalues -- 0.74012 0.74220 0.75658 0.77510 0.78096 Alpha virt. eigenvalues -- 0.83388 0.89924 0.99104 1.03814 1.06058 Alpha virt. eigenvalues -- 1.19272 1.26012 1.26811 1.27809 1.30647 Alpha virt. eigenvalues -- 1.31471 1.42937 1.43196 1.55162 1.60230 Alpha virt. eigenvalues -- 1.60795 1.62956 1.63718 1.64986 1.65631 Alpha virt. eigenvalues -- 1.68965 1.69920 1.72332 1.82408 1.82531 Alpha virt. eigenvalues -- 1.83679 1.85789 1.86331 1.87876 1.89290 Alpha virt. eigenvalues -- 1.90832 1.91280 1.91713 1.93144 1.93508 Alpha virt. eigenvalues -- 2.05323 2.11106 2.11946 2.14354 2.20435 Alpha virt. eigenvalues -- 2.22426 2.23109 2.27107 2.39899 2.40664 Alpha virt. eigenvalues -- 2.41753 2.44849 2.45110 2.46136 2.47687 Alpha virt. eigenvalues -- 2.48935 2.50536 2.53002 2.63701 2.66914 Alpha virt. eigenvalues -- 2.68459 2.70211 2.73446 2.74430 2.74805 Alpha virt. eigenvalues -- 2.76838 2.81849 2.97621 3.03962 3.04957 Alpha virt. eigenvalues -- 3.06837 3.21017 3.22192 3.22353 3.23887 Alpha virt. eigenvalues -- 3.25587 3.28285 3.31122 3.33357 3.79778 Alpha virt. eigenvalues -- 3.98783 4.31196 4.33469 4.34009 4.34744 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.938384 0.389108 0.391130 0.389073 -0.046617 -0.002797 2 H 0.389108 0.473926 -0.022298 -0.021537 -0.002999 0.003207 3 H 0.391130 -0.022298 0.505052 -0.024014 -0.003237 -0.000543 4 H 0.389073 -0.021537 -0.024014 0.506226 0.003875 0.000042 5 C -0.046617 -0.002999 -0.003237 0.003875 4.942823 0.386642 6 H -0.002797 0.003207 -0.000543 0.000042 0.386642 0.498294 7 H 0.003935 0.000012 0.000050 -0.000202 0.387531 -0.023886 8 H -0.003375 -0.000305 0.003400 0.000018 0.392146 -0.021881 9 C -0.043568 0.003707 -0.003261 -0.002737 -0.042080 0.004098 10 H 0.003941 -0.000182 -0.000010 0.000044 -0.003073 0.000034 11 H -0.003447 0.000018 -0.000321 0.003279 0.004069 -0.000187 12 H -0.002416 0.000005 0.003074 -0.000519 -0.003457 -0.000053 13 C -0.039814 -0.005830 0.003543 -0.002214 -0.033154 -0.003733 14 H -0.004790 -0.000244 -0.000042 0.003707 0.004593 0.000225 15 H 0.004335 0.000341 -0.000158 -0.000023 -0.005385 0.000185 16 N 0.234248 -0.028648 -0.029299 -0.030295 0.225089 -0.032511 17 H 0.000029 -0.000291 -0.000005 0.000003 0.001965 0.000199 18 O -0.004553 0.011085 0.000072 -0.000236 -0.000076 0.010576 7 8 9 10 11 12 1 C 0.003935 -0.003375 -0.043568 0.003941 -0.003447 -0.002416 2 H 0.000012 -0.000305 0.003707 -0.000182 0.000018 0.000005 3 H 0.000050 0.003400 -0.003261 -0.000010 -0.000321 0.003074 4 H -0.000202 0.000018 -0.002737 0.000044 0.003279 -0.000519 5 C 0.387531 0.392146 -0.042080 -0.003073 0.004069 -0.003457 6 H -0.023886 -0.021881 0.004098 0.000034 -0.000187 -0.000053 7 H 0.514720 -0.023201 -0.003142 0.003250 0.000003 -0.000344 8 H -0.023201 0.493678 -0.002652 -0.000385 0.000011 0.002958 9 C -0.003142 -0.002652 4.920430 0.389125 0.389737 0.391290 10 H 0.003250 -0.000385 0.389125 0.506252 -0.023630 -0.023209 11 H 0.000003 0.000011 0.389737 -0.023630 0.501422 -0.023150 12 H -0.000344 0.002958 0.391290 -0.023209 -0.023150 0.496925 13 C -0.002095 0.003676 -0.035602 -0.003344 -0.002570 0.002800 14 H -0.000034 -0.000144 -0.000476 -0.000401 0.004613 -0.000247 15 H 0.003608 -0.000040 0.000299 0.003958 -0.000727 -0.000069 16 N -0.030448 -0.028495 0.232394 -0.029731 -0.029905 -0.027532 17 H -0.000044 -0.000018 -0.000082 -0.000013 0.000004 0.000003 18 O -0.000481 0.000203 0.002111 0.000027 0.000045 -0.000081 13 14 15 16 17 18 1 C -0.039814 -0.004790 0.004335 0.234248 0.000029 -0.004553 2 H -0.005830 -0.000244 0.000341 -0.028648 -0.000291 0.011085 3 H 0.003543 -0.000042 -0.000158 -0.029299 -0.000005 0.000072 4 H -0.002214 0.003707 -0.000023 -0.030295 0.000003 -0.000236 5 C -0.033154 0.004593 -0.005385 0.225089 0.001965 -0.000076 6 H -0.003733 0.000225 0.000185 -0.032511 0.000199 0.010576 7 H -0.002095 -0.000034 0.003608 -0.030448 -0.000044 -0.000481 8 H 0.003676 -0.000144 -0.000040 -0.028495 -0.000018 0.000203 9 C -0.035602 -0.000476 0.000299 0.232394 -0.000082 0.002111 10 H -0.003344 -0.000401 0.003958 -0.029731 -0.000013 0.000027 11 H -0.002570 0.004613 -0.000727 -0.029905 0.000004 0.000045 12 H 0.002800 -0.000247 -0.000069 -0.027532 0.000003 -0.000081 13 C 4.733984 0.402657 0.386321 0.165931 -0.025475 0.274764 14 H 0.402657 0.530584 -0.033466 -0.048982 0.005453 -0.037708 15 H 0.386321 -0.033466 0.556243 -0.039463 -0.011220 -0.025092 16 N 0.165931 -0.048982 -0.039463 6.962691 0.000485 -0.062547 17 H -0.025475 0.005453 -0.011220 0.000485 0.376985 0.297584 18 O 0.274764 -0.037708 -0.025092 -0.062547 0.297584 8.022584 Mulliken atomic charges: 1 1 C -0.202805 2 H 0.200923 3 H 0.176867 4 H 0.175508 5 C -0.208656 6 H 0.182087 7 H 0.170767 8 H 0.184407 9 C -0.199591 10 H 0.177346 11 H 0.180736 12 H 0.184021 13 C 0.180155 14 H 0.174701 15 H 0.160353 16 N -0.402980 17 H 0.354438 18 O -0.488278 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.350493 5 C 0.328605 9 C 0.342513 13 C 0.515209 16 N -0.402980 18 O -0.133840 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 608.4952 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4704 Y= -0.7691 Z= 1.3436 Tot= 2.1352 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4120 YY= -30.0561 ZZ= -30.4708 XY= -2.7860 XZ= 3.0822 YZ= -0.3266 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2343 YY= -0.4098 ZZ= -0.8245 XY= -2.7860 XZ= 3.0822 YZ= -0.3266 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.8456 YYY= -1.2025 ZZZ= -0.5360 XYY= 1.6286 XXY= -7.6413 XXZ= 7.9529 XZZ= 0.8312 YZZ= 0.3275 YYZ= 0.6427 XYZ= -1.4905 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -301.2239 YYYY= -175.2683 ZZZZ= -175.8056 XXXY= -22.6752 XXXZ= 16.5232 YYYX= -1.2911 YYYZ= -1.1523 ZZZX= 2.0141 ZZZY= -3.1568 XXYY= -82.0417 XXZZ= -82.7208 YYZZ= -62.6754 XXYZ= 1.0087 YYXZ= 1.2616 ZZXY= -1.6025 N-N= 2.849021043598D+02 E-N=-1.231890559822D+03 KE= 2.866399864381D+02 1|1|UNPC-CHWS-LAP64|FOpt|RB3LYP|6-31G(d,p)|C4H12N1O1(1+)|MS408|05-Dec- 2012|0||# opt rb3lyp/6-31g(d,p) geom=connectivity||N(CH3)3(CH2OH)+ opt imisation||1,1|C,-2.3328826047,0.3700448116,1.3168369709|H,-2.64721770 81,1.4121867736,1.3380838732|H,-2.7573051732,-0.1783379698,2.157847352 8|H,-1.2444481772,0.3069603392,1.3409343699|C,-4.3315115094,-0.2528251 46,0.0201359426|H,-4.6815202585,0.7743844219,0.1108640522|H,-4.6797376 347,-0.6956360274,-0.9144881574|H,-4.6920438568,-0.8428990749,0.862801 9225|C,-2.3071462154,-1.6572342562,-0.0944419811|H,-2.6874079857,-2.09 92252693,-1.0163272198|H,-1.2167690675,-1.6344725774,-0.111635084|H,-2 .6487316333,-2.2392999757,0.7617049568|C,-2.2911622028,0.5802542731,-1 .1626745648|H,-1.2029929204,0.5371461837,-1.0717574247|H,-2.6181490377 ,0.0551921701,-2.0651221317|N,-2.8272233123,-0.2520569739,0.0338081628 |H,-3.4345559323,2.0651639192,-1.6922867093|O,-2.7155889401,1.88352442 81,-1.0720079209||Version=EM64W-G09RevC.01|State=1-A|HF=-289.3947144|R MSD=3.500e-009|RMSF=6.265e-006|Dipole=-0.3499655,-0.7458553,-0.1639812 |Quadrupole=-0.2859523,-1.1907632,1.4767155,-1.8856902,1.256221,-1.811 5566|PG=C01 [X(C4H12N1O1)]||@ WE THE UNWILLING LED BY THE UNQUALIFIED HAVE BEEN DOING THE UNBELIEVABLE SO LONG WITH SO LITTLE THAT WE NOW ATTEMPT THE IMPOSSIBLE WITH NOTHING. -- ANONYMOUS Job cpu time: 0 days 1 hours 6 minutes 27.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 05 22:59:49 2012.