Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/102607/Gau-29305.inp" -scrdir="/home/scan-user-1/run/102607/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 29306. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.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, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 19-Nov-2014 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.8307086.cx1b/rwf ---------------------------------------------------------------------- # opt=tight b3lyp/6-31g(d,p) geom=connectivity scf=conver=9 integral=g rid=ultrafine ---------------------------------------------------------------------- 1/7=10,14=-1,18=20,19=15,26=4,38=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=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(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=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,6=9,38=5/2; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(-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)]+ 6-31G Optimisation ------------------------------------ Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -0.84889 1.39159 1.2574 H -1.20394 2.40096 1.25643 H -1.20716 0.88832 2.13105 H 0.22111 1.38988 1.25838 C -0.84891 -0.7863 0. H -1.20528 -1.29059 0.87384 H -1.20589 -1.2908 -0.87346 H 0.22109 -0.78631 -0.00038 C -2.90223 0.66565 0. H -3.25888 1.67446 0.00026 H -3.2589 0.16148 -0.87378 H -3.2589 0.16103 0.87352 C -0.84889 1.39159 -1.2574 H 0.22111 1.39175 -1.25731 H -1.2057 2.40034 -1.2575 O -1.32535 0.71734 -2.42499 H -1.00572 1.16966 -3.20911 N -1.36223 0.66563 0. 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(1,18) 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(5,18) 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(9,18) 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) 1.43 estimate D2E/DX2 ! ! R16 R(13,18) 1.54 estimate D2E/DX2 ! ! R17 R(16,17) 0.96 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(2,1,18) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,18) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,18) 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(6,5,18) 109.4712 estimate D2E/DX2 ! ! A10 A(7,5,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,5,18) 109.4712 estimate D2E/DX2 ! ! A12 A(8,5,18) 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(10,9,18) 109.4712 estimate D2E/DX2 ! ! A16 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A17 A(11,9,18) 109.4712 estimate D2E/DX2 ! ! A18 A(12,9,18) 109.4712 estimate D2E/DX2 ! ! A19 A(14,13,15) 109.4712 estimate D2E/DX2 ! ! A20 A(14,13,16) 109.4713 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(13,16,17) 109.5 estimate D2E/DX2 ! ! A26 A(1,18,5) 109.4712 estimate D2E/DX2 ! ! A27 A(1,18,9) 109.4712 estimate D2E/DX2 ! ! A28 A(1,18,13) 109.4713 estimate D2E/DX2 ! ! A29 A(5,18,9) 109.4712 estimate D2E/DX2 ! ! A30 A(5,18,13) 109.4712 estimate D2E/DX2 ! ! A31 A(9,18,13) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,18,5) 179.8889 estimate D2E/DX2 ! ! D2 D(2,1,18,9) -60.1111 estimate D2E/DX2 ! ! D3 D(2,1,18,13) 59.8889 estimate D2E/DX2 ! ! D4 D(3,1,18,5) -60.1111 estimate D2E/DX2 ! ! D5 D(3,1,18,9) 59.8889 estimate D2E/DX2 ! ! D6 D(3,1,18,13) 179.8889 estimate D2E/DX2 ! ! D7 D(4,1,18,5) 59.8889 estimate D2E/DX2 ! ! D8 D(4,1,18,9) 179.8889 estimate D2E/DX2 ! ! D9 D(4,1,18,13) -60.1111 estimate D2E/DX2 ! ! D10 D(6,5,18,1) 59.9785 estimate D2E/DX2 ! ! D11 D(6,5,18,9) -60.0214 estimate D2E/DX2 ! ! D12 D(6,5,18,13) 179.9786 estimate D2E/DX2 ! ! D13 D(7,5,18,1) 179.9786 estimate D2E/DX2 ! ! D14 D(7,5,18,9) 59.9786 estimate D2E/DX2 ! ! D15 D(7,5,18,13) -60.0214 estimate D2E/DX2 ! ! D16 D(8,5,18,1) -60.0214 estimate D2E/DX2 ! ! D17 D(8,5,18,9) 179.9786 estimate D2E/DX2 ! ! D18 D(8,5,18,13) 59.9786 estimate D2E/DX2 ! ! D19 D(10,9,18,1) 59.9855 estimate D2E/DX2 ! ! D20 D(10,9,18,5) 179.9855 estimate D2E/DX2 ! ! D21 D(10,9,18,13) -60.0145 estimate D2E/DX2 ! ! D22 D(11,9,18,1) 179.9855 estimate D2E/DX2 ! ! D23 D(11,9,18,5) -60.0145 estimate D2E/DX2 ! ! D24 D(11,9,18,13) 59.9855 estimate D2E/DX2 ! ! D25 D(12,9,18,1) -60.0145 estimate D2E/DX2 ! ! D26 D(12,9,18,5) 59.9855 estimate D2E/DX2 ! ! D27 D(12,9,18,13) 179.9855 estimate D2E/DX2 ! ! D28 D(14,13,16,17) -60.0116 estimate D2E/DX2 ! ! D29 D(15,13,16,17) 59.9884 estimate D2E/DX2 ! ! D30 D(18,13,16,17) 179.9884 estimate D2E/DX2 ! ! D31 D(14,13,18,1) 59.9888 estimate D2E/DX2 ! ! D32 D(14,13,18,5) -60.0112 estimate D2E/DX2 ! ! D33 D(14,13,18,9) 179.9888 estimate D2E/DX2 ! ! D34 D(15,13,18,1) -60.0112 estimate D2E/DX2 ! ! D35 D(15,13,18,5) 179.9888 estimate D2E/DX2 ! ! D36 D(15,13,18,9) 59.9888 estimate D2E/DX2 ! ! D37 D(16,13,18,1) 179.9888 estimate D2E/DX2 ! ! D38 D(16,13,18,5) 59.9888 estimate D2E/DX2 ! ! D39 D(16,13,18,9) -60.0112 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 97 maximum allowed number of steps= 108. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.848887 1.391591 1.257405 2 1 0 -1.203943 2.400964 1.256427 3 1 0 -1.207156 0.888323 2.131055 4 1 0 0.221111 1.389884 1.258384 5 6 0 -0.848913 -0.786297 0.000000 6 1 0 -1.205278 -1.290587 0.873840 7 1 0 -1.205894 -1.290805 -0.873463 8 1 0 0.221087 -0.786311 -0.000378 9 6 0 -2.902229 0.665654 0.000000 10 1 0 -3.258883 1.674464 0.000255 11 1 0 -3.258902 0.161476 -0.873779 12 1 0 -3.258902 0.161034 0.873524 13 6 0 -0.848887 1.391591 -1.257405 14 1 0 0.221113 1.391749 -1.257306 15 1 0 -1.205702 2.400344 -1.257504 16 8 0 -1.325347 0.717336 -2.424995 17 1 0 -1.005718 1.169663 -3.209110 18 7 0 -1.362229 0.665635 0.000000 --------------------------------------------------------------------- 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 3.444313 2.733877 2.732078 0.000000 6 H 2.732803 3.711323 2.515599 3.060618 1.070000 7 H 3.444314 4.262111 3.711566 3.710419 1.070000 8 H 2.733151 3.710659 3.063866 2.514022 1.070000 9 C 2.514809 2.733878 2.732078 3.444313 2.514810 10 H 2.732860 2.515661 3.060704 3.711365 3.444314 11 H 3.444314 3.711595 3.710390 4.262112 2.733095 12 H 2.733095 3.063782 2.513960 3.710618 2.732861 13 C 2.514810 2.732078 3.444314 2.733879 2.514809 14 H 2.732887 3.060745 3.711385 2.515690 2.733068 15 H 2.733069 2.513932 3.710599 3.063742 3.444314 16 O 3.773818 4.049964 4.560789 4.051065 2.892836 17 H 4.474774 4.636423 5.351363 4.638115 3.761483 18 N 1.540000 2.148263 2.148263 2.148263 1.540000 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 2.733151 2.732804 3.444314 0.000000 10 H 3.711060 3.710925 4.262112 1.070000 0.000000 11 H 3.062683 2.514748 3.710990 1.070000 1.747303 12 H 2.514871 3.061803 3.710995 1.070000 1.747303 13 C 3.444314 2.733151 2.732804 2.514809 2.733095 14 H 3.710970 3.062642 2.514719 3.444314 3.711032 15 H 4.262112 3.711073 3.710911 2.732887 2.514839 16 O 3.863739 2.540501 3.245177 2.893065 3.245997 17 H 4.771073 3.398415 3.953081 3.761538 3.953682 18 N 2.148263 2.148263 2.148263 1.540000 2.148263 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 3.710952 4.262112 1.070000 0.000000 15 H 3.061928 3.710986 1.070000 1.747303 0.000000 16 O 2.540449 3.863720 1.430000 2.051796 2.051796 17 H 3.398095 4.770961 1.970533 2.316026 2.315887 18 N 2.148263 2.148263 1.540000 2.148263 2.148263 16 17 18 16 O 0.000000 17 H 0.960000 0.000000 18 N 2.425826 3.267955 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 1.611723 0.956789 -0.000633 2 1 0 1.578889 1.575537 0.871705 3 1 0 2.516078 0.384917 0.001551 4 1 0 1.580823 1.571923 -0.875593 5 6 0 0.447608 -0.884632 -1.256925 6 1 0 1.352139 -1.456229 -1.256886 7 1 0 -0.392810 -1.546899 -1.256297 8 1 0 0.415282 -0.268186 -2.130910 9 6 0 0.447842 -0.883260 1.257884 10 1 0 0.416310 -0.265828 2.131202 11 1 0 -0.392915 -1.545097 1.258451 12 1 0 1.352080 -1.455321 1.257985 13 6 0 -0.899738 0.827060 -0.000328 14 1 0 -0.931596 1.443670 -0.874215 15 1 0 -0.931617 1.444334 0.873088 16 8 0 -2.023183 -0.057684 -0.000005 17 1 0 -2.834826 0.454991 -0.000027 18 7 0 0.401859 0.003989 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4596162 2.5857892 2.5828415 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 281.5055213018 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 5.00D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65942971. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -289.384002877 A.U. after 14 cycles NFock= 14 Conv=0.74D-09 -V/T= 2.0094 ********************************************************************** 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 -- -19.33149 -14.64707 -10.46511 -10.41113 -10.40141 Alpha occ. eigenvalues -- -10.40140 -1.21644 -1.16067 -0.92090 -0.91634 Alpha occ. eigenvalues -- -0.90535 -0.80591 -0.72107 -0.69845 -0.69562 Alpha occ. eigenvalues -- -0.65775 -0.63815 -0.60667 -0.59314 -0.58412 Alpha occ. eigenvalues -- -0.57958 -0.57487 -0.57329 -0.53257 -0.45762 Alpha virt. eigenvalues -- -0.12098 -0.09480 -0.06928 -0.06330 -0.06110 Alpha virt. eigenvalues -- -0.05008 -0.02561 -0.02364 -0.01296 -0.00341 Alpha virt. eigenvalues -- -0.00126 0.00270 0.01398 0.02524 0.04432 Alpha virt. eigenvalues -- 0.05313 0.05392 0.28685 0.28890 0.29294 Alpha virt. eigenvalues -- 0.31550 0.31580 0.36509 0.43622 0.43747 Alpha virt. eigenvalues -- 0.47379 0.51786 0.55324 0.55720 0.59092 Alpha virt. eigenvalues -- 0.62618 0.63402 0.64691 0.67520 0.68107 Alpha virt. eigenvalues -- 0.69594 0.70718 0.71893 0.73461 0.74329 Alpha virt. eigenvalues -- 0.74849 0.75641 0.76541 0.79395 0.79996 Alpha virt. eigenvalues -- 0.84976 0.89119 1.00378 1.05658 1.11722 Alpha virt. eigenvalues -- 1.12914 1.25223 1.25485 1.26947 1.29304 Alpha virt. eigenvalues -- 1.29894 1.41816 1.44023 1.52716 1.58825 Alpha virt. eigenvalues -- 1.59203 1.61004 1.61677 1.63856 1.65179 Alpha virt. eigenvalues -- 1.65224 1.68043 1.77729 1.78219 1.84205 Alpha virt. eigenvalues -- 1.84649 1.85596 1.88287 1.89765 1.90054 Alpha virt. eigenvalues -- 1.91458 1.94698 1.95105 1.96423 1.96972 Alpha virt. eigenvalues -- 1.97004 2.11830 2.13793 2.16524 2.21128 Alpha virt. eigenvalues -- 2.23023 2.23886 2.35699 2.36343 2.40248 Alpha virt. eigenvalues -- 2.43455 2.44833 2.49773 2.49826 2.50968 Alpha virt. eigenvalues -- 2.52382 2.52855 2.57140 2.64539 2.69197 Alpha virt. eigenvalues -- 2.71241 2.72797 2.73160 2.75890 2.76156 Alpha virt. eigenvalues -- 2.77918 2.83048 3.03150 3.09253 3.09952 Alpha virt. eigenvalues -- 3.13526 3.25702 3.26273 3.26326 3.27638 Alpha virt. eigenvalues -- 3.27642 3.29871 3.34266 3.36424 3.78908 Alpha virt. eigenvalues -- 3.94117 4.30183 4.33213 4.34230 4.34294 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.899926 0.391327 0.394363 0.391343 -0.038776 -0.002693 2 H 0.391327 0.497774 -0.023839 -0.025056 0.003566 0.000033 3 H 0.394363 -0.023839 0.487307 -0.023839 -0.002487 0.002643 4 H 0.391343 -0.025056 -0.023839 0.497743 -0.002733 -0.000360 5 C -0.038776 0.003566 -0.002487 -0.002733 4.917631 0.392266 6 H -0.002693 0.000033 0.002643 -0.000360 0.392266 0.502137 7 H 0.003108 -0.000152 0.000019 0.000002 0.392750 -0.023615 8 H -0.002444 -0.000010 -0.000326 0.002798 0.390385 -0.025703 9 C -0.038774 -0.002732 -0.002488 0.003565 -0.042002 -0.002688 10 H -0.002429 0.002789 -0.000330 -0.000009 0.003394 0.000025 11 H 0.003108 0.000000 0.000020 -0.000152 -0.002113 -0.000348 12 H -0.002710 -0.000357 0.002653 0.000033 -0.002685 0.002579 13 C -0.035676 -0.002374 0.002983 -0.002375 -0.035870 0.003413 14 H -0.000767 -0.000613 -0.000079 0.003454 -0.006390 -0.000054 15 H -0.000798 0.003473 -0.000080 -0.000607 0.004406 -0.000114 16 O 0.001506 -0.000008 -0.000049 -0.000009 -0.000055 0.000151 17 H -0.000100 -0.000002 0.000002 -0.000002 0.000084 -0.000001 18 N 0.237694 -0.027032 -0.025330 -0.027030 0.228815 -0.026996 7 8 9 10 11 12 1 C 0.003108 -0.002444 -0.038774 -0.002429 0.003108 -0.002710 2 H -0.000152 -0.000010 -0.002732 0.002789 0.000000 -0.000357 3 H 0.000019 -0.000326 -0.002488 -0.000330 0.000020 0.002653 4 H 0.000002 0.002798 0.003565 -0.000009 -0.000152 0.000033 5 C 0.392750 0.390385 -0.042002 0.003394 -0.002113 -0.002685 6 H -0.023615 -0.025703 -0.002688 0.000025 -0.000348 0.002579 7 H 0.466231 -0.022552 -0.002108 0.000033 0.002474 -0.000349 8 H -0.022552 0.504175 0.003394 -0.000172 0.000033 0.000026 9 C -0.002108 0.003394 4.917654 0.390386 0.392745 0.392268 10 H 0.000033 -0.000172 0.390386 0.504184 -0.022557 -0.025702 11 H 0.002474 0.000033 0.392745 -0.022557 0.466231 -0.023611 12 H -0.000349 0.000026 0.392268 -0.025702 -0.023611 0.502121 13 C -0.004470 -0.002002 -0.035863 -0.002005 -0.004468 0.003412 14 H -0.000147 0.003426 0.004405 -0.000074 0.000244 -0.000114 15 H 0.000243 -0.000073 -0.006388 0.003426 -0.000148 -0.000054 16 O 0.008386 -0.000638 -0.000070 -0.000636 0.008397 0.000150 17 H -0.000211 -0.000015 0.000084 -0.000015 -0.000211 -0.000001 18 N -0.025396 -0.027071 0.228818 -0.027077 -0.025399 -0.026989 13 14 15 16 17 18 1 C -0.035676 -0.000767 -0.000798 0.001506 -0.000100 0.237694 2 H -0.002374 -0.000613 0.003473 -0.000008 -0.000002 -0.027032 3 H 0.002983 -0.000079 -0.000080 -0.000049 0.000002 -0.025330 4 H -0.002375 0.003454 -0.000607 -0.000009 -0.000002 -0.027030 5 C -0.035870 -0.006390 0.004406 -0.000055 0.000084 0.228815 6 H 0.003413 -0.000054 -0.000114 0.000151 -0.000001 -0.026996 7 H -0.004470 -0.000147 0.000243 0.008386 -0.000211 -0.025396 8 H -0.002002 0.003426 -0.000073 -0.000638 -0.000015 -0.027071 9 C -0.035863 0.004405 -0.006388 -0.000070 0.000084 0.228818 10 H -0.002005 -0.000074 0.003426 -0.000636 -0.000015 -0.027077 11 H -0.004468 0.000244 -0.000148 0.008397 -0.000211 -0.025399 12 H 0.003412 -0.000114 -0.000054 0.000150 -0.000001 -0.026989 13 C 4.692701 0.389497 0.389493 0.238642 -0.017361 0.224823 14 H 0.389497 0.560749 -0.045121 -0.036229 -0.002129 -0.033417 15 H 0.389493 -0.045121 0.560742 -0.036219 -0.002133 -0.033399 16 O 0.238642 -0.036229 -0.036219 8.096837 0.298421 -0.045882 17 H -0.017361 -0.002129 -0.002133 0.298421 0.361952 0.003864 18 N 0.224823 -0.033417 -0.033399 -0.045882 0.003864 6.857696 Mulliken charges: 1 1 C -0.197210 2 H 0.183210 3 H 0.188857 4 H 0.183233 5 C -0.200187 6 H 0.179326 7 H 0.205755 8 H 0.176770 9 C -0.200206 10 H 0.176770 11 H 0.205756 12 H 0.179330 13 C 0.197500 14 H 0.163357 15 H 0.163350 16 O -0.532693 17 H 0.357773 18 N -0.430692 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.358090 5 C 0.361665 9 C 0.361650 13 C 0.524206 16 O -0.174920 18 N -0.430692 Electronic spatial extent (au): = 624.4887 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.2314 Y= 1.4518 Z= -0.0002 Tot= 1.9037 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.3767 YY= -29.7402 ZZ= -30.7610 XY= -3.5755 XZ= 0.0004 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.9159 YY= -1.4476 ZZ= -2.4684 XY= -3.5755 XZ= 0.0004 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.5881 YYY= 0.2616 ZZZ= -0.0006 XYY= -0.7538 XXY= 11.5862 XXZ= 0.0000 XZZ= 0.9226 YZZ= -2.0599 YYZ= 0.0000 XYZ= -0.0019 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -250.4624 YYYY= -185.9010 ZZZZ= -177.5942 XXXY= -24.0753 XXXZ= 0.0070 YYYX= -0.5958 YYYZ= 0.0192 ZZZX= -0.0035 ZZZY= -0.0110 XXYY= -79.0232 XXZZ= -94.0678 YYZZ= -55.7311 XXYZ= -0.0121 YYXZ= -0.0019 ZZXY= -1.6106 N-N= 2.815055213018D+02 E-N=-1.225374639769D+03 KE= 2.866909039144D+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 -0.005779925 -0.008188533 -0.021441741 2 1 -0.006482493 0.013252184 -0.002395615 3 1 -0.006656710 -0.009373399 0.008935982 4 1 0.014650731 -0.001731166 -0.002375518 5 6 -0.007616657 0.017386505 -0.001844322 6 1 -0.006469571 -0.002986828 0.013154508 7 1 -0.005698980 -0.002515683 -0.012649046 8 1 0.014543994 0.003558947 0.000098396 9 6 0.018930747 -0.001377135 -0.001848687 10 1 -0.001492582 0.014900605 0.000109331 11 1 -0.000470849 -0.006204707 -0.012654132 12 1 -0.000659833 -0.007103051 0.013147884 13 6 -0.013581503 -0.019221700 -0.024754008 14 1 0.017748631 -0.002271950 0.009708400 15 1 -0.008065202 0.015973367 0.009704114 16 8 -0.003598518 -0.005089411 0.033066904 17 1 0.003344162 0.004733107 -0.004932900 18 7 -0.002645441 -0.003741153 -0.003029551 ------------------------------------------------------------------- Cartesian Forces: Max 0.033066904 RMS 0.010934009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022764075 RMS 0.008136989 Search for a local minimum. Step number 1 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.01295 Eigenvalues --- 0.04734 0.04734 0.04734 0.05135 0.05715 Eigenvalues --- 0.05715 0.05715 0.05715 0.05715 0.05715 Eigenvalues --- 0.05812 0.11238 0.13704 0.14384 0.14384 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22071 0.28519 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.40989 0.55473 RFO step: Lambda=-1.96444326D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06565644 RMS(Int)= 0.00177097 Iteration 2 RMS(Cart)= 0.00146917 RMS(Int)= 0.00114719 Iteration 3 RMS(Cart)= 0.00000233 RMS(Int)= 0.00114719 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00114719 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01465 0.00000 0.03739 0.03739 2.05940 R2 2.02201 0.01393 0.00000 0.03555 0.03555 2.05756 R3 2.02201 0.01465 0.00000 0.03738 0.03738 2.05939 R4 2.91018 -0.01838 0.00000 -0.06029 -0.06029 2.84989 R5 2.02201 0.01431 0.00000 0.03650 0.03650 2.05850 R6 2.02201 0.01341 0.00000 0.03422 0.03422 2.05623 R7 2.02201 0.01454 0.00000 0.03711 0.03711 2.05911 R8 2.91018 -0.01631 0.00000 -0.05349 -0.05349 2.85668 R9 2.02201 0.01455 0.00000 0.03711 0.03711 2.05912 R10 2.02201 0.01341 0.00000 0.03423 0.03423 2.05623 R11 2.02201 0.01430 0.00000 0.03649 0.03649 2.05850 R12 2.91018 -0.01631 0.00000 -0.05350 -0.05350 2.85668 R13 2.02201 0.01775 0.00000 0.04529 0.04529 2.06729 R14 2.02201 0.01775 0.00000 0.04528 0.04528 2.06729 R15 2.70231 -0.02272 0.00000 -0.05289 -0.05289 2.64942 R16 2.91018 -0.02276 0.00000 -0.07468 -0.07468 2.83550 R17 1.81414 0.00737 0.00000 0.01284 0.01284 1.82697 A1 1.91063 0.00354 0.00000 0.01822 0.01794 1.92857 A2 1.91063 0.00309 0.00000 0.02022 0.02016 1.93079 A3 1.91063 -0.00259 0.00000 -0.01366 -0.01383 1.89681 A4 1.91063 0.00355 0.00000 0.01825 0.01796 1.92860 A5 1.91063 -0.00500 0.00000 -0.02936 -0.02963 1.88101 A6 1.91063 -0.00259 0.00000 -0.01367 -0.01383 1.89680 A7 1.91063 0.00473 0.00000 0.02808 0.02779 1.93843 A8 1.91063 0.00385 0.00000 0.02078 0.02048 1.93112 A9 1.91063 -0.00452 0.00000 -0.02462 -0.02490 1.88573 A10 1.91063 0.00371 0.00000 0.01957 0.01927 1.92990 A11 1.91063 -0.00436 0.00000 -0.02392 -0.02420 1.88644 A12 1.91063 -0.00342 0.00000 -0.01989 -0.02017 1.89046 A13 1.91063 0.00371 0.00000 0.01958 0.01928 1.92991 A14 1.91063 0.00385 0.00000 0.02078 0.02048 1.93111 A15 1.91063 -0.00342 0.00000 -0.01989 -0.02017 1.89046 A16 1.91063 0.00473 0.00000 0.02808 0.02779 1.93842 A17 1.91063 -0.00436 0.00000 -0.02394 -0.02421 1.88642 A18 1.91063 -0.00452 0.00000 -0.02461 -0.02489 1.88574 A19 1.91063 0.00225 0.00000 0.03294 0.02844 1.93907 A20 1.91063 0.01312 0.00000 0.07518 0.07066 1.98130 A21 1.91063 -0.00297 0.00000 -0.04233 -0.04135 1.86929 A22 1.91063 0.01312 0.00000 0.07519 0.07067 1.98130 A23 1.91063 -0.00297 0.00000 -0.04232 -0.04135 1.86929 A24 1.91063 -0.02255 0.00000 -0.09866 -0.09882 1.81182 A25 1.91114 -0.00343 0.00000 -0.01907 -0.01907 1.89207 A26 1.91063 0.00094 0.00000 0.00941 0.00935 1.91998 A27 1.91063 0.00094 0.00000 0.00942 0.00935 1.91999 A28 1.91063 -0.00154 0.00000 -0.01373 -0.01370 1.89693 A29 1.91063 -0.00057 0.00000 0.00084 0.00076 1.91140 A30 1.91063 0.00011 0.00000 -0.00296 -0.00293 1.90770 A31 1.91063 0.00011 0.00000 -0.00297 -0.00294 1.90769 D1 3.13965 0.00008 0.00000 -0.00206 -0.00217 3.13749 D2 -1.04914 0.00054 0.00000 0.01050 0.01048 -1.03866 D3 1.04526 0.00031 0.00000 0.00421 0.00415 1.04941 D4 -1.04914 -0.00023 0.00000 -0.00609 -0.00613 -1.05527 D5 1.04526 0.00023 0.00000 0.00647 0.00652 1.05177 D6 3.13965 0.00000 0.00000 0.00019 0.00019 3.13984 D7 1.04526 -0.00053 0.00000 -0.01009 -0.01007 1.03519 D8 3.13965 -0.00007 0.00000 0.00247 0.00258 -3.14095 D9 -1.04914 -0.00030 0.00000 -0.00381 -0.00375 -1.05289 D10 1.04682 0.00084 0.00000 0.01413 0.01414 1.06096 D11 -1.04757 -0.00054 0.00000 -0.00368 -0.00367 -1.05124 D12 3.14122 -0.00040 0.00000 0.00126 0.00126 -3.14071 D13 3.14122 0.00120 0.00000 0.01880 0.01880 -3.12317 D14 1.04682 -0.00018 0.00000 0.00099 0.00099 1.04781 D15 -1.04757 -0.00004 0.00000 0.00592 0.00591 -1.04166 D16 -1.04757 0.00098 0.00000 0.01594 0.01594 -1.03163 D17 3.14122 -0.00040 0.00000 -0.00187 -0.00187 3.13935 D18 1.04682 -0.00026 0.00000 0.00306 0.00306 1.04988 D19 1.04694 -0.00098 0.00000 -0.01596 -0.01596 1.03098 D20 3.14134 0.00040 0.00000 0.00185 0.00184 -3.14000 D21 -1.04745 0.00026 0.00000 -0.00308 -0.00307 -1.05052 D22 3.14134 -0.00120 0.00000 -0.01881 -0.01881 3.12253 D23 -1.04745 0.00018 0.00000 -0.00101 -0.00101 -1.04846 D24 1.04694 0.00004 0.00000 -0.00594 -0.00592 1.04102 D25 -1.04745 -0.00084 0.00000 -0.01416 -0.01416 -1.06161 D26 1.04694 0.00054 0.00000 0.00365 0.00364 1.05059 D27 3.14134 0.00040 0.00000 -0.00128 -0.00127 3.14006 D28 -1.04740 -0.00941 0.00000 -0.06622 -0.07107 -1.11847 D29 1.04700 0.00941 0.00000 0.06621 0.07106 1.11805 D30 3.14139 0.00000 0.00000 -0.00001 -0.00001 3.14139 D31 1.04700 -0.00044 0.00000 -0.00577 -0.00649 1.04051 D32 -1.04739 -0.00072 0.00000 -0.00707 -0.00781 -1.05520 D33 3.14140 -0.00016 0.00000 -0.00447 -0.00517 3.13623 D34 -1.04739 0.00044 0.00000 0.00572 0.00644 -1.04095 D35 3.14140 0.00016 0.00000 0.00442 0.00512 -3.13667 D36 1.04700 0.00072 0.00000 0.00702 0.00776 1.05477 D37 3.14140 0.00000 0.00000 -0.00002 -0.00002 3.14137 D38 1.04700 -0.00028 0.00000 -0.00132 -0.00135 1.04566 D39 -1.04739 0.00028 0.00000 0.00128 0.00130 -1.04610 Item Value Threshold Converged? Maximum Force 0.022764 0.000015 NO RMS Force 0.008137 0.000010 NO Maximum Displacement 0.244874 0.000060 NO RMS Displacement 0.065796 0.000040 NO Predicted change in Energy=-1.069827D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.854149 1.384126 1.219979 2 1 0 -1.226323 2.408314 1.207449 3 1 0 -1.233121 0.851349 2.090635 4 1 0 0.235505 1.371473 1.209245 5 6 0 -0.853098 -0.752737 -0.026357 6 1 0 -1.234661 -1.255668 0.861378 7 1 0 -1.217944 -1.230152 -0.933520 8 1 0 0.236269 -0.730430 -0.016902 9 6 0 -2.869190 0.672939 -0.026370 10 1 0 -3.211234 1.707452 -0.016250 11 1 0 -3.197686 0.170415 -0.933864 12 1 0 -3.216212 0.144997 0.861015 13 6 0 -0.848468 1.392171 -1.224544 14 1 0 0.244197 1.375108 -1.174062 15 1 0 -1.229099 2.416547 -1.174290 16 8 0 -1.370697 0.653151 -2.295413 17 1 0 -1.080066 1.064448 -3.120675 18 7 0 -1.357583 0.672205 -0.010502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089785 0.000000 3 H 1.088813 1.790030 0.000000 4 H 1.089781 1.792201 1.790039 0.000000 5 C 2.473769 3.413769 2.683126 2.687757 0.000000 6 H 2.691077 3.680299 2.439385 3.030557 1.089314 7 H 3.406516 4.221641 3.671293 3.670479 1.088110 8 H 2.681461 3.672864 3.017093 2.433400 1.089636 9 C 2.473775 2.689396 2.681467 3.413771 2.469247 10 H 2.681165 2.434855 3.014101 3.673517 3.407849 11 H 3.406508 3.671469 3.670257 4.221642 2.678222 12 H 2.691400 3.033526 2.437939 3.679655 2.679116 13 C 2.444543 2.662689 3.380956 2.664349 2.456889 14 H 2.633985 2.983544 3.621470 2.383326 2.654997 15 H 2.634199 2.381754 3.620718 2.986383 3.391679 16 O 3.627551 3.920648 4.392679 3.921543 2.719015 17 H 4.358268 4.534316 5.217910 4.535769 3.595619 18 N 1.508098 2.124785 2.112430 2.124780 1.511692 6 7 8 9 10 6 H 0.000000 7 H 1.795157 0.000000 8 H 1.791895 1.790152 0.000000 9 C 2.679423 2.677927 3.407846 0.000000 10 H 3.668399 3.666621 4.222386 1.089639 0.000000 11 H 3.018290 2.425071 3.666659 1.088111 1.790163 12 H 2.426603 3.017361 3.668342 1.089311 1.791894 13 C 3.392826 2.664167 2.672169 2.456875 2.672459 14 H 3.640196 2.997182 2.402576 3.391670 3.659369 15 H 4.198707 3.654656 3.659278 2.654767 2.402650 16 O 3.691534 2.329145 3.112595 2.719271 3.113473 17 H 4.611245 3.172987 3.819388 3.595688 3.820050 18 N 2.119429 2.119062 2.123155 1.511691 2.123156 11 12 13 14 15 11 H 0.000000 12 H 1.795155 0.000000 13 C 2.663833 3.392818 0.000000 14 H 3.654524 4.198708 1.093964 0.000000 15 H 2.996373 3.640196 1.093962 1.804216 0.000000 16 O 2.329107 3.691502 1.402010 2.094405 2.094405 17 H 3.172657 4.611113 1.938130 2.374760 2.374615 18 N 2.119050 2.119432 1.500483 2.100868 2.100867 16 17 18 16 O 0.000000 17 H 0.966793 0.000000 18 N 2.285028 3.147069 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 1.607736 0.874243 -0.000884 2 1 0 1.593279 1.496315 0.893795 3 1 0 2.480518 0.223275 0.001392 4 1 0 1.594888 1.492241 -0.898401 5 6 0 0.366953 -0.874967 -1.233871 6 1 0 1.256741 -1.502992 -1.212269 7 1 0 -0.538246 -1.478353 -1.211011 8 1 0 0.374203 -0.228509 -2.110995 9 6 0 0.367211 -0.872847 1.235375 10 1 0 0.375318 -0.224891 2.111389 11 1 0 -0.538327 -1.475784 1.214059 12 1 0 1.256645 -1.501386 1.214334 13 6 0 -0.836807 0.876129 -0.000612 14 1 0 -0.788433 1.492459 -0.903138 15 1 0 -0.788462 1.493681 0.901078 16 8 0 -1.904722 -0.032271 -0.000015 17 1 0 -2.731620 0.468656 -0.000178 18 7 0 0.380102 -0.001699 0.000002 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6029729 2.7847700 2.7804714 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 287.3894939107 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.55D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999793 0.000155 0.000009 0.020323 Ang= 2.33 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65942971. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -289.392213449 A.U. after 12 cycles NFock= 12 Conv=0.59D-09 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001686539 -0.002388637 -0.002459920 2 1 0.000205107 0.000455127 0.001178292 3 1 0.000812783 0.001136907 0.001633186 4 1 0.000359421 0.000358127 0.001171657 5 6 -0.001530006 0.000156603 0.000614273 6 1 0.000648474 -0.000692820 0.000210192 7 1 0.001074088 -0.000664705 0.001013926 8 1 0.000491475 -0.001056855 0.000370511 9 6 0.000657706 -0.001379144 0.000607645 10 1 -0.001159789 0.000111339 0.000372608 11 1 -0.000984073 0.000790643 0.001013582 12 1 -0.000870240 0.000379591 0.000209193 13 6 -0.006432600 -0.009111116 -0.008630249 14 1 0.001719588 0.001411933 -0.000456188 15 1 0.000756017 0.002090337 -0.000458318 16 8 0.007135637 0.010095125 -0.000721881 17 1 -0.001112966 -0.001575887 -0.003127998 18 7 -0.000084083 -0.000116567 0.007459488 ------------------------------------------------------------------- Cartesian Forces: Max 0.010095125 RMS 0.002949467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015128602 RMS 0.002644880 Search for a local minimum. Step number 2 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.21D-03 DEPred=-1.07D-02 R= 7.67D-01 TightC=F SS= 1.41D+00 RLast= 2.82D-01 DXNew= 5.0454D-01 8.4664D-01 Trust test= 7.67D-01 RLast= 2.82D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.01295 Eigenvalues --- 0.04632 0.04778 0.04818 0.05865 0.05905 Eigenvalues --- 0.05956 0.05956 0.05961 0.05964 0.05970 Eigenvalues --- 0.06310 0.10769 0.13163 0.14314 0.14432 Eigenvalues --- 0.15848 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16634 Eigenvalues --- 0.23982 0.27768 0.28519 0.28519 0.32626 Eigenvalues --- 0.36620 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.38499 0.40544 0.55363 RFO step: Lambda=-1.58760965D-03 EMin= 2.29999956D-03 Quartic linear search produced a step of -0.15343. Iteration 1 RMS(Cart)= 0.03219690 RMS(Int)= 0.00045821 Iteration 2 RMS(Cart)= 0.00052972 RMS(Int)= 0.00019004 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00019004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05940 0.00034 -0.00574 0.01019 0.00446 2.06385 R2 2.05756 0.00047 -0.00545 0.01001 0.00455 2.06211 R3 2.05939 0.00034 -0.00574 0.01019 0.00445 2.06384 R4 2.84989 0.00093 0.00925 -0.01272 -0.00348 2.84642 R5 2.05850 0.00026 -0.00560 0.00979 0.00419 2.06269 R6 2.05623 -0.00091 -0.00525 0.00655 0.00130 2.05753 R7 2.05911 0.00047 -0.00569 0.01041 0.00472 2.06383 R8 2.85668 0.00233 0.00821 -0.00685 0.00136 2.85804 R9 2.05912 0.00047 -0.00569 0.01041 0.00472 2.06384 R10 2.05623 -0.00091 -0.00525 0.00655 0.00130 2.05753 R11 2.05850 0.00026 -0.00560 0.00978 0.00419 2.06269 R12 2.85668 0.00233 0.00821 -0.00685 0.00136 2.85804 R13 2.06729 0.00167 -0.00695 0.01519 0.00824 2.07553 R14 2.06729 0.00167 -0.00695 0.01519 0.00824 2.07553 R15 2.64942 -0.00379 0.00812 -0.02104 -0.01292 2.63649 R16 2.83550 0.01293 0.01146 0.01898 0.03044 2.86594 R17 1.82697 0.00167 -0.00197 0.00570 0.00373 1.83070 A1 1.92857 -0.00177 -0.00275 -0.00453 -0.00726 1.92131 A2 1.93079 -0.00109 -0.00309 -0.00005 -0.00314 1.92765 A3 1.89681 0.00110 0.00212 0.00199 0.00412 1.90093 A4 1.92860 -0.00177 -0.00276 -0.00452 -0.00726 1.92134 A5 1.88101 0.00262 0.00455 0.00549 0.01006 1.89106 A6 1.89680 0.00110 0.00212 0.00200 0.00413 1.90093 A7 1.93843 -0.00092 -0.00426 0.00441 0.00018 1.93860 A8 1.93112 -0.00120 -0.00314 -0.00349 -0.00659 1.92453 A9 1.88573 0.00069 0.00382 -0.00374 0.00012 1.88586 A10 1.92990 -0.00117 -0.00296 0.00000 -0.00292 1.92698 A11 1.88644 0.00173 0.00371 0.00362 0.00737 1.89380 A12 1.89046 0.00106 0.00309 -0.00085 0.00228 1.89275 A13 1.92991 -0.00117 -0.00296 0.00001 -0.00292 1.92700 A14 1.93111 -0.00120 -0.00314 -0.00349 -0.00659 1.92453 A15 1.89046 0.00106 0.00309 -0.00085 0.00228 1.89274 A16 1.93842 -0.00092 -0.00426 0.00440 0.00017 1.93860 A17 1.88642 0.00172 0.00372 0.00361 0.00736 1.89378 A18 1.88574 0.00069 0.00382 -0.00373 0.00013 1.88587 A19 1.93907 0.00017 -0.00436 -0.01416 -0.01813 1.92095 A20 1.98130 -0.00424 -0.01084 0.00736 -0.00286 1.97843 A21 1.86929 -0.00285 0.00634 -0.01898 -0.01304 1.85625 A22 1.98130 -0.00424 -0.01084 0.00736 -0.00287 1.97843 A23 1.86929 -0.00285 0.00634 -0.01898 -0.01303 1.85626 A24 1.81182 0.01513 0.01516 0.03726 0.05231 1.86413 A25 1.89207 0.00599 0.00293 0.02613 0.02905 1.92112 A26 1.91998 -0.00060 -0.00143 -0.00945 -0.01086 1.90912 A27 1.91999 -0.00060 -0.00144 -0.00944 -0.01085 1.90914 A28 1.89693 -0.00054 0.00210 -0.00959 -0.00739 1.88954 A29 1.91140 -0.00014 -0.00012 0.00204 0.00168 1.91307 A30 1.90770 0.00096 0.00045 0.01334 0.01368 1.92138 A31 1.90769 0.00095 0.00045 0.01333 0.01367 1.92136 D1 3.13749 0.00047 0.00033 0.00729 0.00763 -3.13807 D2 -1.03866 -0.00048 -0.00161 -0.00226 -0.00386 -1.04252 D3 1.04941 0.00000 -0.00064 0.00251 0.00188 1.05129 D4 -1.05527 0.00048 0.00094 0.00613 0.00708 -1.04819 D5 1.05177 -0.00047 -0.00100 -0.00342 -0.00442 1.04736 D6 3.13984 0.00000 -0.00003 0.00136 0.00133 3.14117 D7 1.03519 0.00049 0.00154 0.00499 0.00653 1.04173 D8 -3.14095 -0.00046 -0.00040 -0.00456 -0.00496 3.13727 D9 -1.05289 0.00001 0.00058 0.00022 0.00078 -1.05210 D10 1.06096 -0.00047 -0.00217 0.01086 0.00870 1.06967 D11 -1.05124 0.00075 0.00056 0.02722 0.02777 -1.02347 D12 -3.14071 -0.00091 -0.00019 0.00159 0.00137 -3.13934 D13 -3.12317 -0.00020 -0.00288 0.01606 0.01319 -3.10998 D14 1.04781 0.00102 -0.00015 0.03242 0.03227 1.08008 D15 -1.04166 -0.00065 -0.00091 0.00679 0.00586 -1.03579 D16 -1.03163 -0.00002 -0.00245 0.01764 0.01522 -1.01641 D17 3.13935 0.00120 0.00029 0.03400 0.03429 -3.10955 D18 1.04988 -0.00046 -0.00047 0.00837 0.00789 1.05777 D19 1.03098 0.00002 0.00245 -0.01786 -0.01543 1.01555 D20 -3.14000 -0.00120 -0.00028 -0.03422 -0.03451 3.10867 D21 -1.05052 0.00046 0.00047 -0.00859 -0.00810 -1.05863 D22 3.12253 0.00020 0.00289 -0.01628 -0.01341 3.10912 D23 -1.04846 -0.00102 0.00015 -0.03264 -0.03248 -1.08094 D24 1.04102 0.00065 0.00091 -0.00700 -0.00608 1.03494 D25 -1.06161 0.00047 0.00217 -0.01108 -0.00892 -1.07053 D26 1.05059 -0.00075 -0.00056 -0.02744 -0.02799 1.02259 D27 3.14006 0.00091 0.00020 -0.00180 -0.00159 3.13847 D28 -1.11847 0.00368 0.01090 0.00341 0.01519 -1.10328 D29 1.11805 -0.00368 -0.01090 -0.00339 -0.01516 1.10289 D30 3.14139 0.00000 0.00000 0.00002 0.00002 3.14140 D31 1.04051 -0.00140 0.00100 -0.01846 -0.01726 1.02325 D32 -1.05520 -0.00091 0.00120 -0.00914 -0.00768 -1.06288 D33 3.13623 -0.00189 0.00079 -0.02776 -0.02684 3.10939 D34 -1.04095 0.00140 -0.00099 0.01805 0.01686 -1.02409 D35 -3.13667 0.00189 -0.00079 0.02737 0.02645 -3.11022 D36 1.05477 0.00091 -0.00119 0.00874 0.00729 1.06205 D37 3.14137 0.00000 0.00000 -0.00020 -0.00020 3.14117 D38 1.04566 0.00049 0.00021 0.00911 0.00938 1.05504 D39 -1.04610 -0.00049 -0.00020 -0.00951 -0.00978 -1.05587 Item Value Threshold Converged? Maximum Force 0.015129 0.000015 NO RMS Force 0.002645 0.000010 NO Maximum Displacement 0.115225 0.000060 NO RMS Displacement 0.031996 0.000040 NO Predicted change in Energy=-1.110671D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.856555 1.380679 1.203152 2 1 0 -1.228968 2.407280 1.189850 3 1 0 -1.225653 0.859624 2.088044 4 1 0 0.235462 1.370786 1.190322 5 6 0 -0.860021 -0.764625 -0.007668 6 1 0 -1.249902 -1.255415 0.885951 7 1 0 -1.209162 -1.261762 -0.911235 8 1 0 0.231614 -0.743786 0.017947 9 6 0 -2.878136 0.662760 -0.007759 10 1 0 -3.222111 1.698977 0.018695 11 1 0 -3.230501 0.168700 -0.911764 12 1 0 -3.211099 0.130923 0.885389 13 6 0 -0.852208 1.386728 -1.246451 14 1 0 0.243772 1.378037 -1.175237 15 1 0 -1.226209 2.416987 -1.175729 16 8 0 -1.339850 0.696256 -2.356387 17 1 0 -1.038270 1.122874 -3.172201 18 7 0 -1.365762 0.660684 -0.017967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092143 0.000000 3 H 1.091222 1.789414 0.000000 4 H 1.092138 1.794122 1.789427 0.000000 5 C 2.463418 3.410448 2.676543 2.682396 0.000000 6 H 2.684089 3.675340 2.432901 3.032471 1.091530 7 H 3.402568 4.228100 3.673722 3.665215 1.088797 8 H 2.664991 3.665498 2.996640 2.417829 1.092134 9 C 2.463433 2.682792 2.676163 3.410453 2.471885 10 H 2.664603 2.417834 2.995425 3.665410 3.413136 11 H 3.402556 3.665264 3.673642 4.228083 2.703269 12 H 2.684538 3.033701 2.432978 3.675464 2.669668 13 C 2.449615 2.668153 3.396492 2.668547 2.482532 14 H 2.620584 2.970175 3.616208 2.365584 2.678166 15 H 2.621002 2.365600 3.616295 2.971399 3.408975 16 O 3.656820 3.938997 4.448899 3.939004 2.807292 17 H 4.386707 4.551214 5.270160 4.551424 3.688996 18 N 1.506259 2.127941 2.120021 2.127940 1.512411 6 7 8 9 10 6 H 0.000000 7 H 1.797659 0.000000 8 H 1.791670 1.790954 0.000000 9 C 2.670067 2.702874 3.413147 0.000000 10 H 3.656524 3.699015 4.230284 1.092137 0.000000 11 H 3.030289 2.476294 3.699086 1.088799 1.790970 12 H 2.401713 3.029057 3.656480 1.091526 1.791668 13 C 3.418511 2.693378 2.704157 2.482512 2.704539 14 H 3.662598 3.024774 2.434332 3.408948 3.679785 15 H 4.211605 3.688284 3.679755 2.677746 2.434299 16 O 3.785481 2.437084 3.190718 2.807757 3.192079 17 H 4.708464 3.290541 3.908205 3.689241 3.909331 18 N 2.121774 2.125618 2.127307 1.512409 2.127305 11 12 13 14 15 11 H 0.000000 12 H 1.797655 0.000000 13 C 2.692933 3.418502 0.000000 14 H 3.688155 4.211604 1.098326 0.000000 15 H 3.023518 3.662524 1.098322 1.800072 0.000000 16 O 2.437173 3.785537 1.395172 2.089929 2.089925 17 H 3.290273 4.708417 1.952626 2.386756 2.386619 18 N 2.125600 2.121784 1.516592 2.108191 2.108195 16 17 18 16 O 0.000000 17 H 0.968765 0.000000 18 N 2.338835 3.204694 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 1.561507 0.936138 -0.000854 2 1 0 1.519611 1.558535 0.895608 3 1 0 2.474987 0.339214 -0.000224 4 1 0 1.519684 1.556802 -0.898514 5 6 0 0.432796 -0.872280 -1.235384 6 1 0 1.354414 -1.456084 -1.200319 7 1 0 -0.441705 -1.520913 -1.236777 8 1 0 0.428232 -0.224985 -2.115011 9 6 0 0.433292 -0.870678 1.236501 10 1 0 0.429982 -0.222208 2.115273 11 1 0 -0.441676 -1.518679 1.239516 12 1 0 1.354453 -1.455194 1.201395 13 6 0 -0.885819 0.830273 -0.000261 14 1 0 -0.843839 1.458089 -0.900486 15 1 0 -0.843875 1.458626 0.899586 16 8 0 -1.955468 -0.065470 -0.000013 17 1 0 -2.794574 0.418685 0.000004 18 7 0 0.382485 -0.001264 0.000005 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5734893 2.7204070 2.7110549 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 285.6444650147 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.62D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999812 -0.000136 -0.000057 -0.019414 Ang= -2.22 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65942971. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -289.393044559 A.U. after 11 cycles NFock= 11 Conv=0.84D-09 -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 0.000510549 0.000728448 -0.000168459 2 1 0.000736945 -0.000977236 0.000713984 3 1 0.000672278 0.000947308 -0.000495990 4 1 -0.001165103 0.000370691 0.000713382 5 6 0.000039127 0.000204402 -0.000566144 6 1 0.000716811 -0.000064341 -0.001280887 7 1 0.000420433 0.000010936 0.000574484 8 1 -0.001136365 -0.000598963 -0.000080762 9 6 0.000181407 0.000108562 -0.000565994 10 1 -0.000185887 -0.001272869 -0.000082769 11 1 -0.000129237 0.000395874 0.000574491 12 1 -0.000300959 0.000655643 -0.001278754 13 6 -0.000536125 -0.000766546 -0.005641803 14 1 -0.000700556 0.000403458 0.000027934 15 1 0.000615445 -0.000523626 0.000030427 16 8 0.001300623 0.001846202 0.005184562 17 1 -0.000387708 -0.000546990 0.001015598 18 7 -0.000651677 -0.000920953 0.001326698 ------------------------------------------------------------------- Cartesian Forces: Max 0.005641803 RMS 0.001264218 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005894971 RMS 0.001052935 Search for a local minimum. Step number 3 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -8.31D-04 DEPred=-1.11D-03 R= 7.48D-01 TightC=F SS= 1.41D+00 RLast= 1.30D-01 DXNew= 8.4853D-01 3.9095D-01 Trust test= 7.48D-01 RLast= 1.30D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00230 0.00230 0.00230 0.01295 Eigenvalues --- 0.04739 0.04870 0.05053 0.05559 0.05806 Eigenvalues --- 0.05892 0.05892 0.05901 0.05950 0.05966 Eigenvalues --- 0.06339 0.10804 0.13411 0.14282 0.14468 Eigenvalues --- 0.15500 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16075 0.16401 Eigenvalues --- 0.26590 0.27773 0.28519 0.28601 0.31335 Eigenvalues --- 0.36888 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37296 Eigenvalues --- 0.38510 0.45463 0.55864 RFO step: Lambda=-2.38232011D-04 EMin= 2.28536439D-03 Quartic linear search produced a step of -0.17494. Iteration 1 RMS(Cart)= 0.01094906 RMS(Int)= 0.00005723 Iteration 2 RMS(Cart)= 0.00006736 RMS(Int)= 0.00001295 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001295 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06385 -0.00118 -0.00078 -0.00135 -0.00213 2.06172 R2 2.06211 -0.00108 -0.00080 -0.00111 -0.00190 2.06021 R3 2.06384 -0.00118 -0.00078 -0.00135 -0.00213 2.06171 R4 2.84642 0.00138 0.00061 0.00317 0.00378 2.85019 R5 2.06269 -0.00128 -0.00073 -0.00164 -0.00237 2.06032 R6 2.05753 -0.00062 -0.00023 -0.00110 -0.00133 2.05620 R7 2.06383 -0.00115 -0.00083 -0.00121 -0.00203 2.06180 R8 2.85804 0.00043 -0.00024 0.00192 0.00168 2.85973 R9 2.06384 -0.00115 -0.00083 -0.00121 -0.00204 2.06180 R10 2.05753 -0.00061 -0.00023 -0.00110 -0.00133 2.05621 R11 2.06269 -0.00127 -0.00073 -0.00164 -0.00237 2.06032 R12 2.85804 0.00043 -0.00024 0.00192 0.00168 2.85972 R13 2.07553 -0.00070 -0.00144 0.00079 -0.00065 2.07488 R14 2.07553 -0.00070 -0.00144 0.00079 -0.00065 2.07488 R15 2.63649 -0.00589 0.00226 -0.01518 -0.01292 2.62357 R16 2.86594 -0.00020 -0.00533 0.00916 0.00383 2.86977 R17 1.83070 -0.00122 -0.00065 -0.00066 -0.00131 1.82939 A1 1.92131 -0.00075 0.00127 -0.00626 -0.00499 1.91632 A2 1.92765 -0.00079 0.00055 -0.00466 -0.00412 1.92353 A3 1.90093 0.00087 -0.00072 0.00578 0.00505 1.90597 A4 1.92134 -0.00075 0.00127 -0.00627 -0.00500 1.91633 A5 1.89106 0.00062 -0.00176 0.00611 0.00435 1.89541 A6 1.90093 0.00087 -0.00072 0.00578 0.00504 1.90597 A7 1.93860 -0.00056 -0.00003 -0.00316 -0.00319 1.93541 A8 1.92453 -0.00062 0.00115 -0.00429 -0.00315 1.92138 A9 1.88586 0.00092 -0.00002 0.00520 0.00517 1.89103 A10 1.92698 -0.00051 0.00051 -0.00434 -0.00383 1.92315 A11 1.89380 0.00020 -0.00129 0.00294 0.00165 1.89546 A12 1.89275 0.00065 -0.00040 0.00418 0.00377 1.89652 A13 1.92700 -0.00051 0.00051 -0.00433 -0.00382 1.92318 A14 1.92453 -0.00062 0.00115 -0.00429 -0.00315 1.92137 A15 1.89274 0.00065 -0.00040 0.00418 0.00378 1.89652 A16 1.93860 -0.00056 -0.00003 -0.00317 -0.00320 1.93540 A17 1.89378 0.00020 -0.00129 0.00293 0.00164 1.89542 A18 1.88587 0.00093 -0.00002 0.00521 0.00518 1.89105 A19 1.92095 -0.00069 0.00317 -0.00535 -0.00214 1.91881 A20 1.97843 0.00138 0.00050 0.00280 0.00331 1.98175 A21 1.85625 0.00130 0.00228 0.00072 0.00305 1.85930 A22 1.97843 0.00138 0.00050 0.00278 0.00330 1.98173 A23 1.85626 0.00130 0.00228 0.00071 0.00303 1.85929 A24 1.86413 -0.00481 -0.00915 -0.00174 -0.01085 1.85327 A25 1.92112 0.00003 -0.00508 0.00899 0.00391 1.92503 A26 1.90912 0.00039 0.00190 0.00483 0.00673 1.91585 A27 1.90914 0.00039 0.00190 0.00483 0.00673 1.91587 A28 1.88954 0.00036 0.00129 0.00203 0.00334 1.89289 A29 1.91307 0.00005 -0.00029 -0.00137 -0.00170 1.91137 A30 1.92138 -0.00058 -0.00239 -0.00507 -0.00748 1.91389 A31 1.92136 -0.00058 -0.00239 -0.00508 -0.00749 1.91387 D1 -3.13807 -0.00022 -0.00133 -0.00215 -0.00349 -3.14156 D2 -1.04252 0.00031 0.00068 0.00207 0.00276 -1.03977 D3 1.05129 0.00004 -0.00033 -0.00004 -0.00037 1.05092 D4 -1.04819 -0.00026 -0.00124 -0.00278 -0.00402 -1.05221 D5 1.04736 0.00027 0.00077 0.00144 0.00222 1.04958 D6 3.14117 0.00000 -0.00023 -0.00067 -0.00090 3.14027 D7 1.04173 -0.00030 -0.00114 -0.00342 -0.00457 1.03716 D8 3.13727 0.00023 0.00087 0.00080 0.00167 3.13895 D9 -1.05210 -0.00004 -0.00014 -0.00131 -0.00145 -1.05355 D10 1.06967 0.00022 -0.00152 -0.00103 -0.00254 1.06712 D11 -1.02347 -0.00052 -0.00486 -0.00907 -0.01392 -1.03739 D12 -3.13934 0.00054 -0.00024 0.00135 0.00111 -3.13822 D13 -3.10998 0.00020 -0.00231 -0.00011 -0.00241 -3.11239 D14 1.08008 -0.00054 -0.00564 -0.00815 -0.01379 1.06628 D15 -1.03579 0.00052 -0.00103 0.00227 0.00125 -1.03455 D16 -1.01641 0.00007 -0.00266 -0.00121 -0.00387 -1.02028 D17 -3.10955 -0.00067 -0.00600 -0.00925 -0.01525 -3.12479 D18 1.05777 0.00040 -0.00138 0.00117 -0.00021 1.05756 D19 1.01555 -0.00007 0.00270 0.00167 0.00437 1.01992 D20 3.10867 0.00067 0.00604 0.00971 0.01575 3.12442 D21 -1.05863 -0.00040 0.00142 -0.00071 0.00071 -1.05792 D22 3.10912 -0.00020 0.00235 0.00057 0.00292 3.11204 D23 -1.08094 0.00054 0.00568 0.00862 0.01429 -1.06665 D24 1.03494 -0.00052 0.00106 -0.00181 -0.00074 1.03420 D25 -1.07053 -0.00022 0.00156 0.00148 0.00303 -1.06750 D26 1.02259 0.00052 0.00490 0.00952 0.01441 1.03701 D27 3.13847 -0.00054 0.00028 -0.00090 -0.00062 3.13785 D28 -1.10328 -0.00070 -0.00266 0.00130 -0.00138 -1.10466 D29 1.10289 0.00070 0.00265 -0.00134 0.00133 1.10422 D30 3.14140 0.00000 0.00000 -0.00004 -0.00004 3.14136 D31 1.02325 0.00023 0.00302 -0.00219 0.00082 1.02407 D32 -1.06288 -0.00012 0.00134 -0.00632 -0.00498 -1.06786 D33 3.10939 0.00058 0.00469 0.00194 0.00661 3.11601 D34 -1.02409 -0.00023 -0.00295 0.00326 0.00033 -1.02376 D35 -3.11022 -0.00058 -0.00463 -0.00086 -0.00547 -3.11569 D36 1.06205 0.00012 -0.00127 0.00739 0.00612 1.06818 D37 3.14117 0.00000 0.00004 0.00055 0.00059 -3.14142 D38 1.05504 -0.00035 -0.00164 -0.00358 -0.00521 1.04983 D39 -1.05587 0.00035 0.00171 0.00468 0.00638 -1.04949 Item Value Threshold Converged? Maximum Force 0.005895 0.000015 NO RMS Force 0.001053 0.000010 NO Maximum Displacement 0.035821 0.000060 NO RMS Displacement 0.010959 0.000040 NO Predicted change in Energy=-1.491562D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.854472 1.383727 1.210856 2 1 0 -1.223660 2.410344 1.202564 3 1 0 -1.222135 0.866267 2.097213 4 1 0 0.236486 1.375453 1.204039 5 6 0 -0.858814 -0.763113 -0.013909 6 1 0 -1.241239 -1.263373 0.876140 7 1 0 -1.212021 -1.255451 -0.917677 8 1 0 0.231974 -0.747423 0.004573 9 6 0 -2.877022 0.664090 -0.014079 10 1 0 -3.225752 1.697745 0.004670 11 1 0 -3.223364 0.167243 -0.918041 12 1 0 -3.221363 0.136541 0.875762 13 6 0 -0.851350 1.387914 -1.244976 14 1 0 0.244603 1.380396 -1.178698 15 1 0 -1.223430 2.418793 -1.178624 16 8 0 -1.345679 0.689163 -2.338071 17 1 0 -1.052599 1.103918 -3.162234 18 7 0 -1.363724 0.663472 -0.012555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091014 0.000000 3 H 1.090214 1.784536 0.000000 4 H 1.091010 1.789700 1.784545 0.000000 5 C 2.471638 3.418150 2.691416 2.693798 0.000000 6 H 2.696064 3.688232 2.454944 3.042136 1.090274 7 H 3.409363 4.234809 3.686645 3.677160 1.088094 8 H 2.679045 3.677709 3.016217 2.438307 1.091057 9 C 2.471650 2.695038 2.690182 3.418155 2.471856 10 H 2.678892 2.439493 3.014063 3.678240 3.414465 11 H 3.409352 3.677945 3.685825 4.234803 2.697057 12 H 2.696281 3.044305 2.453845 3.687734 2.680024 13 C 2.455838 2.678512 3.402913 2.679779 2.478406 14 H 2.630199 2.981107 3.625912 2.382756 2.677479 15 H 2.630040 2.381203 3.625113 2.982783 3.407937 16 O 3.649464 3.938712 4.440537 3.939643 2.783500 17 H 4.386510 4.559328 5.267542 4.560681 3.665421 18 N 1.508257 2.132532 2.124216 2.132531 1.513302 6 7 8 9 10 6 H 0.000000 7 H 1.794073 0.000000 8 H 1.787789 1.787109 0.000000 9 C 2.680184 2.696915 3.414465 0.000000 10 H 3.669601 3.691504 4.234940 1.091058 0.000000 11 H 3.032254 2.463647 3.691502 1.088098 1.787131 12 H 2.425005 3.031751 3.669590 1.090272 1.787786 13 C 3.417670 2.687858 2.700856 2.478382 2.700999 14 H 3.663277 3.022842 2.434728 3.407929 3.680277 15 H 4.216719 3.683516 3.680092 2.677596 2.435034 16 O 3.762241 2.411827 3.168714 2.783269 3.168651 17 H 4.684882 3.260379 3.886677 3.665086 3.886452 18 N 2.125444 2.127093 2.130063 1.513299 2.130062 11 12 13 14 15 11 H 0.000000 12 H 1.794067 0.000000 13 C 2.687633 3.417663 0.000000 14 H 3.683270 4.216740 1.097981 0.000000 15 H 3.022766 3.663456 1.097979 1.798162 0.000000 16 O 2.411346 3.761955 1.388334 2.085892 2.085877 17 H 3.259752 4.684524 1.948598 2.386124 2.385956 18 N 2.127065 2.125461 1.518619 2.112010 2.112001 16 17 18 16 O 0.000000 17 H 0.968071 0.000000 18 N 2.325728 3.195508 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 1.576904 0.921997 -0.000221 2 1 0 1.546817 1.546736 0.893707 3 1 0 2.484804 0.318439 0.001497 4 1 0 1.548474 1.544164 -0.895991 5 6 0 0.414019 -0.875390 -1.235572 6 1 0 1.325416 -1.473294 -1.211871 7 1 0 -0.468126 -1.512375 -1.231253 8 1 0 0.410194 -0.232880 -2.117372 9 6 0 0.413689 -0.874399 1.236285 10 1 0 0.410017 -0.231177 2.117568 11 1 0 -0.468659 -1.511111 1.232394 12 1 0 1.324891 -1.472620 1.213134 13 6 0 -0.877623 0.841790 -0.000479 14 1 0 -0.833125 1.469998 -0.899888 15 1 0 -0.833175 1.470936 0.898274 16 8 0 -1.940284 -0.051643 -0.000026 17 1 0 -2.781614 0.427238 -0.000095 18 7 0 0.384917 -0.002127 0.000005 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5686291 2.7336079 2.7233999 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 285.8915160622 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.61D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.000098 0.000117 0.005452 Ang= -0.63 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65942971. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -289.393204539 A.U. after 11 cycles NFock= 11 Conv=0.78D-09 -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 -0.000069723 -0.000101597 -0.000305997 2 1 0.000037859 -0.000372943 -0.000135953 3 1 0.000034568 0.000038485 -0.000317707 4 1 -0.000363896 -0.000077917 -0.000142374 5 6 0.000119399 0.000121413 0.000126550 6 1 0.000055365 0.000140345 -0.000312678 7 1 0.000076901 0.000204444 0.000210567 8 1 -0.000360427 0.000038857 0.000065829 9 6 0.000070123 0.000156265 0.000121100 10 1 0.000156548 -0.000326261 0.000065022 11 1 0.000164737 0.000146023 0.000214612 12 1 0.000117274 0.000099177 -0.000311504 13 6 0.000096476 0.000137603 -0.001710274 14 1 -0.000319589 0.000190347 0.000325000 15 1 0.000284276 -0.000238941 0.000322632 16 8 0.000357164 0.000494514 0.000314677 17 1 -0.000253918 -0.000360950 0.000394848 18 7 -0.000203135 -0.000288863 0.001075649 ------------------------------------------------------------------- Cartesian Forces: Max 0.001710274 RMS 0.000356440 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001099125 RMS 0.000241175 Search for a local minimum. Step number 4 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.60D-04 DEPred=-1.49D-04 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 5.05D-02 DXNew= 8.4853D-01 1.5148D-01 Trust test= 1.07D+00 RLast= 5.05D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00228 0.00230 0.00230 0.00230 0.01295 Eigenvalues --- 0.04703 0.04842 0.05008 0.05618 0.05749 Eigenvalues --- 0.05845 0.05863 0.05873 0.05903 0.05910 Eigenvalues --- 0.06271 0.10430 0.13363 0.14292 0.14467 Eigenvalues --- 0.15237 0.15979 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16057 0.17408 Eigenvalues --- 0.24969 0.27719 0.28519 0.28879 0.33635 Eigenvalues --- 0.36917 0.37197 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37266 Eigenvalues --- 0.37733 0.43261 0.55413 RFO step: Lambda=-3.14459886D-05 EMin= 2.27993795D-03 Quartic linear search produced a step of 0.03734. Iteration 1 RMS(Cart)= 0.00794113 RMS(Int)= 0.00005240 Iteration 2 RMS(Cart)= 0.00005401 RMS(Int)= 0.00000161 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000161 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06172 -0.00036 -0.00008 -0.00096 -0.00104 2.06068 R2 2.06021 -0.00029 -0.00007 -0.00073 -0.00080 2.05940 R3 2.06171 -0.00036 -0.00008 -0.00096 -0.00104 2.06067 R4 2.85019 -0.00110 0.00014 -0.00400 -0.00386 2.84633 R5 2.06032 -0.00034 -0.00009 -0.00091 -0.00100 2.05932 R6 2.05620 -0.00029 -0.00005 -0.00084 -0.00089 2.05531 R7 2.06180 -0.00036 -0.00008 -0.00093 -0.00101 2.06079 R8 2.85973 -0.00051 0.00006 -0.00176 -0.00170 2.85803 R9 2.06180 -0.00036 -0.00008 -0.00093 -0.00101 2.06079 R10 2.05621 -0.00030 -0.00005 -0.00085 -0.00090 2.05531 R11 2.06032 -0.00034 -0.00009 -0.00091 -0.00100 2.05932 R12 2.85972 -0.00051 0.00006 -0.00175 -0.00169 2.85804 R13 2.07488 -0.00030 -0.00002 -0.00058 -0.00060 2.07428 R14 2.07488 -0.00030 -0.00002 -0.00058 -0.00061 2.07427 R15 2.62357 -0.00066 -0.00048 -0.00274 -0.00323 2.62034 R16 2.86977 0.00045 0.00014 0.00292 0.00306 2.87284 R17 1.82939 -0.00057 -0.00005 -0.00100 -0.00105 1.82834 A1 1.91632 0.00016 -0.00019 0.00057 0.00038 1.91670 A2 1.92353 0.00017 -0.00015 0.00078 0.00063 1.92416 A3 1.90597 -0.00018 0.00019 -0.00081 -0.00062 1.90535 A4 1.91633 0.00016 -0.00019 0.00057 0.00038 1.91672 A5 1.89541 -0.00014 0.00016 -0.00034 -0.00018 1.89523 A6 1.90597 -0.00018 0.00019 -0.00081 -0.00062 1.90535 A7 1.93541 0.00003 -0.00012 -0.00013 -0.00025 1.93516 A8 1.92138 0.00003 -0.00012 -0.00008 -0.00020 1.92118 A9 1.89103 0.00001 0.00019 0.00031 0.00050 1.89153 A10 1.92315 0.00008 -0.00014 0.00027 0.00012 1.92327 A11 1.89546 -0.00011 0.00006 -0.00043 -0.00037 1.89508 A12 1.89652 -0.00004 0.00014 0.00007 0.00021 1.89673 A13 1.92318 0.00007 -0.00014 0.00025 0.00010 1.92328 A14 1.92137 0.00003 -0.00012 -0.00008 -0.00020 1.92118 A15 1.89652 -0.00004 0.00014 0.00006 0.00020 1.89672 A16 1.93540 0.00003 -0.00012 -0.00011 -0.00023 1.93516 A17 1.89542 -0.00010 0.00006 -0.00038 -0.00032 1.89510 A18 1.89105 0.00001 0.00019 0.00027 0.00046 1.89151 A19 1.91881 -0.00013 -0.00008 -0.00237 -0.00246 1.91635 A20 1.98175 0.00038 0.00012 0.00335 0.00347 1.98522 A21 1.85930 -0.00007 0.00011 -0.00200 -0.00189 1.85741 A22 1.98173 0.00039 0.00012 0.00343 0.00355 1.98528 A23 1.85929 -0.00007 0.00011 -0.00195 -0.00184 1.85745 A24 1.85327 -0.00057 -0.00041 -0.00114 -0.00154 1.85173 A25 1.92503 0.00031 0.00015 0.00324 0.00338 1.92842 A26 1.91585 -0.00003 0.00025 -0.00036 -0.00011 1.91574 A27 1.91587 -0.00003 0.00025 -0.00037 -0.00012 1.91575 A28 1.89289 0.00004 0.00012 0.00013 0.00025 1.89314 A29 1.91137 0.00006 -0.00006 0.00051 0.00044 1.91182 A30 1.91389 -0.00003 -0.00028 0.00002 -0.00027 1.91363 A31 1.91387 -0.00002 -0.00028 0.00007 -0.00021 1.91366 D1 -3.14156 -0.00002 -0.00013 0.00155 0.00142 -3.14014 D2 -1.03977 0.00002 0.00010 0.00172 0.00182 -1.03795 D3 1.05092 0.00000 -0.00001 0.00166 0.00165 1.05257 D4 -1.05221 -0.00002 -0.00015 0.00156 0.00141 -1.05080 D5 1.04958 0.00002 0.00008 0.00173 0.00181 1.05139 D6 3.14027 0.00001 -0.00003 0.00168 0.00164 -3.14128 D7 1.03716 -0.00001 -0.00017 0.00158 0.00141 1.03856 D8 3.13895 0.00002 0.00006 0.00175 0.00181 3.14075 D9 -1.05355 0.00001 -0.00005 0.00169 0.00164 -1.05191 D10 1.06712 0.00004 -0.00010 0.01580 0.01571 1.08283 D11 -1.03739 0.00005 -0.00052 0.01616 0.01564 -1.02175 D12 -3.13822 0.00006 0.00004 0.01575 0.01579 -3.12243 D13 -3.11239 0.00001 -0.00009 0.01557 0.01548 -3.09691 D14 1.06628 0.00003 -0.00051 0.01593 0.01542 1.08170 D15 -1.03455 0.00004 0.00005 0.01552 0.01557 -1.01898 D16 -1.02028 0.00002 -0.00014 0.01568 0.01553 -1.00475 D17 -3.12479 0.00004 -0.00057 0.01604 0.01547 -3.10932 D18 1.05756 0.00004 -0.00001 0.01563 0.01562 1.07317 D19 1.01992 -0.00002 0.00016 -0.01581 -0.01565 1.00427 D20 3.12442 -0.00004 0.00059 -0.01616 -0.01558 3.10884 D21 -1.05792 -0.00004 0.00003 -0.01579 -0.01576 -1.07367 D22 3.11204 -0.00002 0.00011 -0.01570 -0.01559 3.09645 D23 -1.06665 -0.00003 0.00053 -0.01606 -0.01552 -1.08217 D24 1.03420 -0.00004 -0.00003 -0.01568 -0.01570 1.01850 D25 -1.06750 -0.00004 0.00011 -0.01590 -0.01579 -1.08329 D26 1.03701 -0.00005 0.00054 -0.01626 -0.01572 1.02128 D27 3.13785 -0.00006 -0.00002 -0.01588 -0.01590 3.12195 D28 -1.10466 -0.00024 -0.00005 -0.00126 -0.00132 -1.10598 D29 1.10422 0.00024 0.00005 0.00131 0.00137 1.10559 D30 3.14136 0.00000 0.00000 0.00008 0.00008 3.14144 D31 1.02407 -0.00011 0.00003 -0.00349 -0.00345 1.02062 D32 -1.06786 -0.00009 -0.00019 -0.00314 -0.00332 -1.07118 D33 3.11601 -0.00014 0.00025 -0.00382 -0.00357 3.11244 D34 -1.02376 0.00011 0.00001 0.00117 0.00118 -1.02258 D35 -3.11569 0.00013 -0.00020 0.00152 0.00131 -3.11438 D36 1.06818 0.00009 0.00023 0.00084 0.00106 1.06924 D37 -3.14142 0.00000 0.00002 -0.00122 -0.00120 3.14056 D38 1.04983 0.00002 -0.00019 -0.00087 -0.00106 1.04877 D39 -1.04949 -0.00003 0.00024 -0.00155 -0.00131 -1.05080 Item Value Threshold Converged? Maximum Force 0.001099 0.000015 NO RMS Force 0.000241 0.000010 NO Maximum Displacement 0.032258 0.000060 NO RMS Displacement 0.007940 0.000040 NO Predicted change in Energy=-1.592706D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.853875 1.384315 1.208416 2 1 0 -1.224410 2.409858 1.199630 3 1 0 -1.219417 0.866961 2.095187 4 1 0 0.236523 1.376959 1.199221 5 6 0 -0.858909 -0.761888 -0.012417 6 1 0 -1.253135 -1.266073 0.869584 7 1 0 -1.199746 -1.249989 -0.922645 8 1 0 0.230992 -0.746468 0.021046 9 6 0 -2.876028 0.664989 -0.012302 10 1 0 -3.224397 1.697813 0.021740 11 1 0 -3.222865 0.181551 -0.922748 12 1 0 -3.220090 0.124919 0.869449 13 6 0 -0.851831 1.387363 -1.247307 14 1 0 0.243661 1.381864 -1.178548 15 1 0 -1.223445 2.417978 -1.179552 16 8 0 -1.346447 0.685870 -2.336340 17 1 0 -1.056521 1.095870 -3.163341 18 7 0 -1.363621 0.663815 -0.012124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090465 0.000000 3 H 1.089789 1.783979 0.000000 4 H 1.090462 1.789192 1.783989 0.000000 5 C 2.469138 3.415058 2.687956 2.691227 0.000000 6 H 2.701623 3.690830 2.460299 3.051779 1.089744 7 H 3.405965 4.230738 3.686349 3.669610 1.087625 8 H 2.669648 3.670103 3.001483 2.428388 1.090523 9 C 2.469146 2.690946 2.688245 3.415064 2.470779 10 H 2.669429 2.427835 3.001573 3.669792 3.412745 11 H 3.405967 3.669286 3.686668 4.230735 2.703159 12 H 2.701842 3.051673 2.460844 3.691142 2.671945 13 C 2.455725 2.678024 3.402676 2.677708 2.478767 14 H 2.627201 2.977874 3.622577 2.377785 2.677908 15 H 2.628199 2.379196 3.623477 2.978891 3.406851 16 O 3.646333 3.935748 4.437044 3.934919 2.781063 17 H 4.385946 4.559635 5.266028 4.558829 3.663146 18 N 1.506213 2.129881 2.121985 2.129881 1.512403 6 7 8 9 10 6 H 0.000000 7 H 1.793096 0.000000 8 H 1.786796 1.786363 0.000000 9 C 2.672172 2.702922 3.412755 0.000000 10 H 3.659144 3.698731 4.232520 1.090525 0.000000 11 H 3.031155 2.478370 3.698796 1.087621 1.786368 12 H 2.409101 3.030472 3.659108 1.089743 1.786792 13 C 3.418040 2.679940 2.708221 2.478797 2.708492 14 H 3.666989 3.012566 2.443150 3.406831 3.683468 15 H 4.215693 3.677029 3.683822 2.677027 2.442447 16 O 3.754562 2.401583 3.177605 2.782302 3.179821 17 H 4.677811 3.247197 3.897720 3.664057 3.899585 18 N 2.124637 2.125688 2.129035 1.512407 2.129034 11 12 13 14 15 11 H 0.000000 12 H 1.793093 0.000000 13 C 2.679762 3.418051 0.000000 14 H 3.677361 4.215658 1.097661 0.000000 15 H 3.010852 3.666486 1.097658 1.796088 0.000000 16 O 2.402815 3.755301 1.386626 2.086465 2.086501 17 H 3.247966 4.678373 1.948860 2.389910 2.389822 18 N 2.125700 2.124631 1.520239 2.111751 2.111782 16 17 18 16 O 0.000000 17 H 0.967517 0.000000 18 N 2.324384 3.195489 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 1.574999 0.921680 -0.000675 2 1 0 1.545499 1.544257 0.894110 3 1 0 2.482805 0.318748 -0.001527 4 1 0 1.544112 1.544730 -0.895081 5 6 0 0.413908 -0.873845 -1.235422 6 1 0 1.317161 -1.482751 -1.205249 7 1 0 -0.475544 -1.499778 -1.238583 8 1 0 0.425039 -0.231049 -2.116290 9 6 0 0.415353 -0.873906 1.235356 10 1 0 0.428010 -0.231139 2.116228 11 1 0 -0.474325 -1.499504 1.239787 12 1 0 1.318333 -1.483146 1.203852 13 6 0 -0.879427 0.841813 0.000735 14 1 0 -0.832558 1.471969 -0.896798 15 1 0 -0.832548 1.470507 0.899290 16 8 0 -1.938633 -0.053069 -0.000031 17 1 0 -2.782237 0.420662 0.000518 18 7 0 0.385188 -0.001915 0.000003 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5734867 2.7364585 2.7265151 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 286.0431635722 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.61D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000258 -0.000236 -0.000021 Ang= -0.04 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65942971. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -289.393217597 A.U. after 10 cycles NFock= 10 Conv=0.76D-09 -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 0.000010953 0.000026442 -0.000024436 2 1 0.000008600 0.000011764 0.000010131 3 1 -0.000019081 -0.000023083 0.000009205 4 1 0.000007828 0.000006188 0.000014215 5 6 0.000108402 0.000010464 -0.000048370 6 1 -0.000006367 0.000012635 0.000017323 7 1 -0.000090793 -0.000020776 -0.000008553 8 1 0.000008499 0.000048241 -0.000010078 9 6 -0.000013155 0.000110682 -0.000044898 10 1 0.000042682 0.000021789 -0.000009190 11 1 0.000014235 -0.000101869 -0.000018723 12 1 0.000007286 -0.000003272 0.000014675 13 6 0.000130373 0.000164847 -0.000165319 14 1 -0.000043585 -0.000036496 0.000016639 15 1 -0.000017618 -0.000051869 0.000020971 16 8 -0.000002303 0.000023555 -0.000171470 17 1 -0.000013561 -0.000014283 0.000043084 18 7 -0.000132395 -0.000184961 0.000354795 ------------------------------------------------------------------- Cartesian Forces: Max 0.000354795 RMS 0.000079962 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000266941 RMS 0.000046013 Search for a local minimum. Step number 5 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.31D-05 DEPred=-1.59D-05 R= 8.20D-01 TightC=F SS= 1.41D+00 RLast= 6.77D-02 DXNew= 8.4853D-01 2.0297D-01 Trust test= 8.20D-01 RLast= 6.77D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00229 0.00230 0.00230 0.00298 0.01295 Eigenvalues --- 0.04654 0.04841 0.04859 0.05627 0.05749 Eigenvalues --- 0.05849 0.05874 0.05876 0.05900 0.05906 Eigenvalues --- 0.06240 0.10003 0.13353 0.14295 0.14427 Eigenvalues --- 0.15189 0.15973 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16028 0.16201 0.17480 Eigenvalues --- 0.23474 0.27479 0.28519 0.28867 0.34364 Eigenvalues --- 0.36717 0.37212 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37235 0.37300 Eigenvalues --- 0.37543 0.44336 0.55262 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-4.70898502D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.84827 0.15173 Iteration 1 RMS(Cart)= 0.00345361 RMS(Int)= 0.00000960 Iteration 2 RMS(Cart)= 0.00000998 RMS(Int)= 0.00000020 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06068 0.00001 0.00016 -0.00021 -0.00006 2.06062 R2 2.05940 0.00002 0.00012 -0.00012 0.00000 2.05940 R3 2.06067 0.00001 0.00016 -0.00021 -0.00006 2.06062 R4 2.84633 0.00002 0.00059 -0.00080 -0.00021 2.84612 R5 2.05932 0.00001 0.00015 -0.00020 -0.00005 2.05927 R6 2.05531 0.00005 0.00013 -0.00008 0.00005 2.05536 R7 2.06079 0.00001 0.00015 -0.00020 -0.00005 2.06074 R8 2.85803 -0.00004 0.00026 -0.00053 -0.00027 2.85776 R9 2.06079 0.00001 0.00015 -0.00021 -0.00006 2.06074 R10 2.05531 0.00006 0.00014 -0.00006 0.00008 2.05538 R11 2.05932 0.00001 0.00015 -0.00020 -0.00005 2.05926 R12 2.85804 -0.00005 0.00026 -0.00056 -0.00030 2.85774 R13 2.07428 -0.00004 0.00009 -0.00020 -0.00011 2.07417 R14 2.07427 -0.00004 0.00009 -0.00020 -0.00011 2.07416 R15 2.62034 0.00010 0.00049 -0.00075 -0.00026 2.62008 R16 2.87284 0.00027 -0.00046 0.00145 0.00098 2.87382 R17 1.82834 -0.00005 0.00016 -0.00032 -0.00016 1.82818 A1 1.91670 0.00000 -0.00006 0.00002 -0.00004 1.91666 A2 1.92416 -0.00002 -0.00010 0.00006 -0.00003 1.92412 A3 1.90535 0.00002 0.00009 0.00007 0.00016 1.90551 A4 1.91672 0.00000 -0.00006 0.00001 -0.00005 1.91667 A5 1.89523 -0.00004 0.00003 -0.00023 -0.00021 1.89503 A6 1.90535 0.00002 0.00009 0.00007 0.00016 1.90551 A7 1.93516 0.00000 0.00004 -0.00019 -0.00016 1.93500 A8 1.92118 0.00003 0.00003 0.00012 0.00015 1.92133 A9 1.89153 -0.00002 -0.00008 0.00000 -0.00008 1.89145 A10 1.92327 0.00006 -0.00002 0.00043 0.00041 1.92369 A11 1.89508 -0.00003 0.00006 -0.00022 -0.00016 1.89492 A12 1.89673 -0.00005 -0.00003 -0.00014 -0.00018 1.89655 A13 1.92328 0.00006 -0.00002 0.00045 0.00043 1.92371 A14 1.92118 0.00003 0.00003 0.00012 0.00015 1.92133 A15 1.89672 -0.00005 -0.00003 -0.00013 -0.00016 1.89656 A16 1.93516 0.00000 0.00004 -0.00021 -0.00018 1.93498 A17 1.89510 -0.00004 0.00005 -0.00030 -0.00025 1.89485 A18 1.89151 -0.00001 -0.00007 0.00006 -0.00001 1.89150 A19 1.91635 0.00005 0.00037 -0.00036 0.00001 1.91636 A20 1.98522 -0.00003 -0.00053 0.00092 0.00039 1.98561 A21 1.85741 -0.00007 0.00029 -0.00074 -0.00045 1.85696 A22 1.98528 -0.00004 -0.00054 0.00076 0.00022 1.98550 A23 1.85745 -0.00008 0.00028 -0.00084 -0.00056 1.85689 A24 1.85173 0.00018 0.00023 0.00003 0.00027 1.85200 A25 1.92842 -0.00001 -0.00051 0.00072 0.00020 1.92862 A26 1.91574 0.00000 0.00002 0.00024 0.00025 1.91600 A27 1.91575 0.00001 0.00002 0.00025 0.00027 1.91602 A28 1.89314 0.00000 -0.00004 -0.00002 -0.00006 1.89308 A29 1.91182 0.00003 -0.00007 0.00036 0.00030 1.91211 A30 1.91363 -0.00001 0.00004 -0.00036 -0.00032 1.91331 A31 1.91366 -0.00002 0.00003 -0.00047 -0.00044 1.91322 D1 -3.14014 -0.00001 -0.00021 -0.00068 -0.00090 -3.14104 D2 -1.03795 0.00002 -0.00028 0.00007 -0.00021 -1.03816 D3 1.05257 0.00000 -0.00025 -0.00037 -0.00062 1.05195 D4 -1.05080 -0.00002 -0.00021 -0.00076 -0.00097 -1.05177 D5 1.05139 0.00002 -0.00028 0.00000 -0.00028 1.05111 D6 -3.14128 -0.00001 -0.00025 -0.00045 -0.00069 3.14121 D7 1.03856 -0.00002 -0.00021 -0.00084 -0.00106 1.03751 D8 3.14075 0.00001 -0.00027 -0.00009 -0.00036 3.14039 D9 -1.05191 -0.00001 -0.00025 -0.00053 -0.00078 -1.05269 D10 1.08283 0.00000 -0.00238 -0.00385 -0.00623 1.07659 D11 -1.02175 -0.00003 -0.00237 -0.00453 -0.00690 -1.02865 D12 -3.12243 -0.00001 -0.00240 -0.00395 -0.00635 -3.12878 D13 -3.09691 -0.00003 -0.00235 -0.00421 -0.00656 -3.10347 D14 1.08170 -0.00005 -0.00234 -0.00489 -0.00723 1.07447 D15 -1.01898 -0.00003 -0.00236 -0.00432 -0.00668 -1.02566 D16 -1.00475 0.00000 -0.00236 -0.00391 -0.00626 -1.01101 D17 -3.10932 -0.00003 -0.00235 -0.00459 -0.00693 -3.11626 D18 1.07317 -0.00001 -0.00237 -0.00401 -0.00638 1.06679 D19 1.00427 0.00001 0.00237 0.00389 0.00626 1.01053 D20 3.10884 0.00002 0.00236 0.00456 0.00692 3.11577 D21 -1.07367 0.00001 0.00239 0.00405 0.00644 -1.06723 D22 3.09645 0.00003 0.00237 0.00418 0.00655 3.10299 D23 -1.08217 0.00005 0.00236 0.00485 0.00721 -1.07496 D24 1.01850 0.00003 0.00238 0.00435 0.00673 1.02523 D25 -1.08329 0.00000 0.00240 0.00378 0.00618 -1.07711 D26 1.02128 0.00002 0.00239 0.00445 0.00684 1.02812 D27 3.12195 0.00001 0.00241 0.00395 0.00636 3.12831 D28 -1.10598 0.00000 0.00020 -0.00054 -0.00034 -1.10632 D29 1.10559 0.00000 -0.00021 0.00042 0.00021 1.10581 D30 3.14144 -0.00001 -0.00001 -0.00017 -0.00018 3.14126 D31 1.02062 -0.00001 0.00052 0.00142 0.00195 1.02256 D32 -1.07118 0.00000 0.00050 0.00136 0.00187 -1.06932 D33 3.11244 -0.00001 0.00054 0.00143 0.00197 3.11441 D34 -1.02258 0.00001 -0.00018 0.00260 0.00242 -1.02016 D35 -3.11438 0.00002 -0.00020 0.00254 0.00234 -3.11204 D36 1.06924 0.00001 -0.00016 0.00261 0.00245 1.07169 D37 3.14056 0.00001 0.00018 0.00213 0.00231 -3.14031 D38 1.04877 0.00002 0.00016 0.00207 0.00223 1.05100 D39 -1.05080 0.00001 0.00020 0.00214 0.00234 -1.04846 Item Value Threshold Converged? Maximum Force 0.000267 0.000015 NO RMS Force 0.000046 0.000010 NO Maximum Displacement 0.014594 0.000060 NO RMS Displacement 0.003454 0.000040 NO Predicted change in Energy=-1.621934D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.854621 1.383768 1.209023 2 1 0 -1.224733 2.409431 1.200066 3 1 0 -1.221156 0.866462 2.095413 4 1 0 0.235752 1.376018 1.200878 5 6 0 -0.858574 -0.761996 -0.012603 6 1 0 -1.247712 -1.264779 0.872418 7 1 0 -1.204760 -1.251627 -0.920019 8 1 0 0.231464 -0.746023 0.014667 9 6 0 -2.875892 0.664620 -0.013279 10 1 0 -3.224101 1.697667 0.014017 11 1 0 -3.221701 0.175201 -0.920965 12 1 0 -3.220710 0.129998 0.871459 13 6 0 -0.851216 1.387589 -1.246975 14 1 0 0.244209 1.380260 -1.178283 15 1 0 -1.221210 2.418601 -1.177380 16 8 0 -1.347469 0.688326 -2.336521 17 1 0 -1.057486 1.098762 -3.163189 18 7 0 -1.363645 0.663428 -0.011775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090435 0.000000 3 H 1.089789 1.783931 0.000000 4 H 1.090432 1.789123 1.783934 0.000000 5 C 2.469147 3.415053 2.688322 2.690946 0.000000 6 H 2.698634 3.688862 2.457359 3.046697 1.089716 7 H 3.405983 4.230663 3.685024 3.671212 1.087652 8 H 2.672466 3.671862 3.006612 2.431085 1.090496 9 C 2.469156 2.691263 2.688024 3.415054 2.470791 10 H 2.672265 2.431212 3.005811 3.671876 3.412678 11 H 3.405957 3.671299 3.684909 4.230622 2.699598 12 H 2.698937 3.047576 2.457369 3.688931 2.675240 13 C 2.456003 2.678001 3.402938 2.678361 2.478799 14 H 2.628054 2.978847 3.623309 2.379179 2.676602 15 H 2.626820 2.377466 3.622196 2.977554 3.406524 16 O 3.646562 3.935062 4.437310 3.936076 2.782633 17 H 4.386185 4.558928 5.266274 4.560089 3.664448 18 N 1.506101 2.129879 2.121737 2.129878 1.512260 6 7 8 9 10 6 H 0.000000 7 H 1.792999 0.000000 8 H 1.786842 1.786621 0.000000 9 C 2.675446 2.699419 3.412676 0.000000 10 H 3.663203 3.694387 4.232322 1.090496 0.000000 11 H 3.030907 2.470605 3.694375 1.087662 1.786645 12 H 2.416222 3.030237 3.663197 1.089716 1.786841 13 C 3.418200 2.682789 2.704855 2.478710 2.704964 14 H 3.664346 3.015467 2.438108 3.406524 3.681236 15 H 4.215408 3.679277 3.680501 2.677602 2.439414 16 O 3.757906 2.406296 3.174661 2.781024 3.172625 17 H 4.680666 3.252358 3.894020 3.662924 3.891985 18 N 2.124434 2.125462 2.128761 1.512249 2.128758 11 12 13 14 15 11 H 0.000000 12 H 1.792994 0.000000 13 C 2.682418 3.418157 0.000000 14 H 3.678439 4.215479 1.097602 0.000000 15 H 3.016713 3.665166 1.097600 1.795998 0.000000 16 O 2.404130 3.756580 1.386487 2.086558 2.086481 17 H 3.250286 4.679362 1.948806 2.390294 2.390025 18 N 2.125409 2.124462 1.520760 2.111820 2.111766 16 17 18 16 O 0.000000 17 H 0.967434 0.000000 18 N 2.324936 3.196038 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 1.575109 0.921630 -0.000046 2 1 0 1.544099 1.545641 0.893653 3 1 0 2.482903 0.318681 0.001672 4 1 0 1.545885 1.543247 -0.895467 5 6 0 0.415569 -0.875157 -1.234432 6 1 0 1.322021 -1.479318 -1.205873 7 1 0 -0.470557 -1.505846 -1.234280 8 1 0 0.421068 -0.233137 -2.115886 9 6 0 0.413569 -0.872489 1.236356 10 1 0 0.418152 -0.228575 2.116433 11 1 0 -0.472840 -1.502797 1.236322 12 1 0 1.319782 -1.477124 1.210347 13 6 0 -0.879594 0.841739 -0.001848 14 1 0 -0.832137 1.469268 -0.901117 15 1 0 -0.832254 1.472904 0.894877 16 8 0 -1.938822 -0.052899 -0.000017 17 1 0 -2.782382 0.420740 -0.000763 18 7 0 0.385559 -0.002119 0.000004 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5738622 2.7361713 2.7262799 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 286.0405463425 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.61D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000597 0.000435 -0.000121 Ang= 0.09 deg. Keep R1 ints in memory in canonical form, NReq=65942971. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -289.393218870 A.U. after 8 cycles NFock= 8 Conv=0.97D-09 -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 0.000009234 0.000008034 0.000007728 2 1 -0.000007894 0.000027400 0.000001927 3 1 -0.000004621 -0.000012448 0.000020348 4 1 0.000033665 0.000005739 -0.000001042 5 6 0.000020819 0.000026516 -0.000027850 6 1 -0.000031715 -0.000023448 0.000029535 7 1 -0.000004681 -0.000022413 -0.000021205 8 1 0.000015895 0.000004553 0.000007985 9 6 -0.000003854 0.000018940 -0.000029491 10 1 -0.000001007 0.000017669 0.000002535 11 1 -0.000024630 -0.000000284 -0.000002575 12 1 -0.000001248 -0.000033316 0.000037865 13 6 0.000076783 0.000142212 0.000061723 14 1 -0.000002513 -0.000031749 -0.000019725 15 1 -0.000028981 -0.000010182 -0.000023217 16 8 -0.000030433 -0.000089710 -0.000057019 17 1 0.000022888 0.000026565 -0.000017573 18 7 -0.000037705 -0.000054078 0.000030051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000142212 RMS 0.000034690 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000092851 RMS 0.000021031 Search for a local minimum. Step number 6 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.27D-06 DEPred=-1.62D-06 R= 7.85D-01 TightC=F SS= 1.41D+00 RLast= 2.90D-02 DXNew= 8.4853D-01 8.7024D-02 Trust test= 7.85D-01 RLast= 2.90D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00223 0.00230 0.00230 0.00387 0.01296 Eigenvalues --- 0.04607 0.04845 0.04991 0.05670 0.05764 Eigenvalues --- 0.05832 0.05850 0.05876 0.05903 0.05922 Eigenvalues --- 0.06359 0.10012 0.13353 0.14315 0.14471 Eigenvalues --- 0.15378 0.15896 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16010 0.16018 0.16259 0.17418 Eigenvalues --- 0.22897 0.27709 0.28531 0.28873 0.34555 Eigenvalues --- 0.36484 0.37214 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37246 0.37347 Eigenvalues --- 0.37685 0.43775 0.55421 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-8.94689428D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.76384 0.19677 0.03939 Iteration 1 RMS(Cart)= 0.00131655 RMS(Int)= 0.00000113 Iteration 2 RMS(Cart)= 0.00000140 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06062 0.00003 0.00005 0.00000 0.00006 2.06068 R2 2.05940 0.00002 0.00003 0.00002 0.00005 2.05945 R3 2.06062 0.00003 0.00005 0.00001 0.00007 2.06069 R4 2.84612 0.00005 0.00020 -0.00004 0.00017 2.84628 R5 2.05927 0.00005 0.00005 0.00004 0.00010 2.05936 R6 2.05536 0.00003 0.00002 0.00005 0.00007 2.05544 R7 2.06074 0.00002 0.00005 -0.00002 0.00003 2.06077 R8 2.85776 0.00001 0.00013 -0.00009 0.00004 2.85779 R9 2.06074 0.00002 0.00005 -0.00002 0.00003 2.06077 R10 2.05538 0.00001 0.00002 0.00002 0.00004 2.05542 R11 2.05926 0.00005 0.00005 0.00005 0.00010 2.05936 R12 2.85774 0.00003 0.00014 -0.00006 0.00008 2.85781 R13 2.07417 0.00000 0.00005 -0.00008 -0.00003 2.07414 R14 2.07416 0.00000 0.00005 -0.00008 -0.00003 2.07414 R15 2.62008 0.00009 0.00019 0.00007 0.00026 2.62034 R16 2.87382 0.00008 -0.00035 0.00054 0.00019 2.87401 R17 1.82818 0.00003 0.00008 -0.00004 0.00004 1.82822 A1 1.91666 0.00000 -0.00001 0.00003 0.00002 1.91668 A2 1.92412 0.00000 -0.00002 -0.00001 -0.00003 1.92410 A3 1.90551 0.00000 -0.00001 0.00003 0.00002 1.90553 A4 1.91667 0.00000 0.00000 0.00002 0.00001 1.91668 A5 1.89503 0.00000 0.00006 -0.00009 -0.00003 1.89499 A6 1.90551 0.00000 -0.00001 0.00002 0.00001 1.90552 A7 1.93500 -0.00001 0.00005 -0.00012 -0.00007 1.93493 A8 1.92133 0.00001 -0.00003 0.00009 0.00007 1.92139 A9 1.89145 -0.00001 0.00000 -0.00007 -0.00008 1.89137 A10 1.92369 0.00000 -0.00010 0.00018 0.00007 1.92376 A11 1.89492 0.00002 0.00005 0.00000 0.00006 1.89498 A12 1.89655 -0.00001 0.00003 -0.00008 -0.00005 1.89650 A13 1.92371 -0.00001 -0.00011 0.00015 0.00005 1.92376 A14 1.92133 0.00001 -0.00003 0.00009 0.00006 1.92139 A15 1.89656 -0.00001 0.00003 -0.00010 -0.00007 1.89649 A16 1.93498 -0.00001 0.00005 -0.00009 -0.00004 1.93494 A17 1.89485 0.00004 0.00007 0.00010 0.00017 1.89502 A18 1.89150 -0.00003 -0.00001 -0.00015 -0.00017 1.89133 A19 1.91636 0.00002 0.00009 0.00021 0.00030 1.91667 A20 1.98561 -0.00003 -0.00023 -0.00010 -0.00033 1.98529 A21 1.85696 0.00000 0.00018 -0.00022 -0.00004 1.85693 A22 1.98550 -0.00001 -0.00019 0.00013 -0.00006 1.98544 A23 1.85689 0.00001 0.00020 -0.00008 0.00012 1.85701 A24 1.85200 0.00002 0.00000 0.00002 0.00002 1.85202 A25 1.92862 -0.00004 -0.00018 -0.00009 -0.00028 1.92835 A26 1.91600 0.00001 -0.00006 0.00006 0.00001 1.91600 A27 1.91602 -0.00001 -0.00006 0.00004 -0.00002 1.91600 A28 1.89308 -0.00001 0.00000 -0.00011 -0.00010 1.89297 A29 1.91211 0.00000 -0.00009 0.00015 0.00006 1.91217 A30 1.91331 -0.00001 0.00009 -0.00016 -0.00007 1.91324 A31 1.91322 0.00002 0.00011 0.00001 0.00012 1.91334 D1 -3.14104 0.00000 0.00016 0.00030 0.00046 -3.14058 D2 -1.03816 0.00000 -0.00002 0.00055 0.00053 -1.03763 D3 1.05195 0.00001 0.00008 0.00052 0.00060 1.05255 D4 -1.05177 0.00000 0.00017 0.00030 0.00047 -1.05130 D5 1.05111 0.00000 -0.00001 0.00055 0.00054 1.05165 D6 3.14121 0.00001 0.00010 0.00052 0.00062 -3.14135 D7 1.03751 0.00000 0.00019 0.00028 0.00047 1.03798 D8 3.14039 0.00000 0.00001 0.00053 0.00054 3.14093 D9 -1.05269 0.00001 0.00012 0.00050 0.00062 -1.05207 D10 1.07659 0.00001 0.00085 0.00033 0.00119 1.07778 D11 -1.02865 0.00001 0.00101 0.00015 0.00116 -1.02749 D12 -3.12878 0.00000 0.00088 0.00014 0.00102 -3.12776 D13 -3.10347 0.00000 0.00094 0.00015 0.00109 -3.10239 D14 1.07447 0.00001 0.00110 -0.00004 0.00106 1.07553 D15 -1.02566 -0.00001 0.00096 -0.00004 0.00092 -1.02474 D16 -1.01101 0.00001 0.00087 0.00031 0.00118 -1.00984 D17 -3.11626 0.00001 0.00103 0.00013 0.00116 -3.11510 D18 1.06679 0.00000 0.00089 0.00012 0.00101 1.06781 D19 1.01053 -0.00001 -0.00086 0.00056 -0.00030 1.01023 D20 3.11577 -0.00001 -0.00102 0.00076 -0.00027 3.11550 D21 -1.06723 -0.00001 -0.00090 0.00066 -0.00024 -1.06747 D22 3.10299 0.00000 -0.00093 0.00074 -0.00019 3.10280 D23 -1.07496 0.00000 -0.00109 0.00094 -0.00015 -1.07511 D24 1.02523 0.00000 -0.00097 0.00085 -0.00012 1.02510 D25 -1.07711 0.00000 -0.00084 0.00060 -0.00024 -1.07735 D26 1.02812 0.00000 -0.00100 0.00080 -0.00020 1.02792 D27 3.12831 0.00000 -0.00088 0.00070 -0.00018 3.12814 D28 -1.10632 0.00000 0.00013 -0.00013 0.00000 -1.10632 D29 1.10581 -0.00001 -0.00010 0.00019 0.00009 1.10589 D30 3.14126 0.00001 0.00004 0.00017 0.00021 3.14147 D31 1.02256 0.00001 -0.00032 -0.00213 -0.00245 1.02011 D32 -1.06932 0.00001 -0.00031 -0.00205 -0.00236 -1.07167 D33 3.11441 0.00001 -0.00033 -0.00214 -0.00246 3.11195 D34 -1.02016 -0.00002 -0.00062 -0.00222 -0.00284 -1.02300 D35 -3.11204 -0.00001 -0.00060 -0.00214 -0.00275 -3.11479 D36 1.07169 -0.00002 -0.00062 -0.00223 -0.00285 1.06884 D37 -3.14031 -0.00002 -0.00050 -0.00234 -0.00284 3.14004 D38 1.05100 -0.00002 -0.00049 -0.00226 -0.00275 1.04825 D39 -1.04846 -0.00002 -0.00050 -0.00235 -0.00285 -1.05131 Item Value Threshold Converged? Maximum Force 0.000093 0.000015 NO RMS Force 0.000021 0.000010 NO Maximum Displacement 0.004845 0.000060 NO RMS Displacement 0.001317 0.000040 NO Predicted change in Energy=-2.168702D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.854236 1.383639 1.209000 2 1 0 -1.224622 2.409242 1.200635 3 1 0 -1.220078 0.865901 2.095458 4 1 0 0.236171 1.376196 1.200150 5 6 0 -0.858975 -0.761974 -0.013080 6 1 0 -1.248837 -1.265178 0.871446 7 1 0 -1.204662 -1.251142 -0.920982 8 1 0 0.231062 -0.746089 0.014943 9 6 0 -2.876178 0.664981 -0.012665 10 1 0 -3.224132 1.698117 0.015245 11 1 0 -3.222621 0.175947 -0.920340 12 1 0 -3.220572 0.130020 0.872098 13 6 0 -0.851629 1.387877 -1.247059 14 1 0 0.243729 1.382502 -1.177376 15 1 0 -1.223774 2.418186 -1.178743 16 8 0 -1.345312 0.686719 -2.336730 17 1 0 -1.055005 1.097238 -3.163268 18 7 0 -1.363889 0.663525 -0.011777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090466 0.000000 3 H 1.089816 1.783992 0.000000 4 H 1.090468 1.789161 1.783994 0.000000 5 C 2.469242 3.415174 2.688179 2.691290 0.000000 6 H 2.699237 3.689215 2.457749 3.047975 1.089767 7 H 3.406126 4.230847 3.685243 3.671254 1.087690 8 H 2.671963 3.671647 3.005472 2.430809 1.090513 9 C 2.469247 2.691130 2.688349 3.415181 2.470892 10 H 2.672144 2.430821 3.006011 3.671693 3.412743 11 H 3.406149 3.671258 3.685275 4.230876 2.699933 12 H 2.699001 3.047393 2.457663 3.689125 2.675132 13 C 2.456064 2.678343 3.403033 2.678110 2.478833 14 H 2.626846 2.977447 3.622299 2.377546 2.677746 15 H 2.628338 2.379395 3.623533 2.979314 3.406650 16 O 3.646787 3.936319 4.437576 3.935224 2.781112 17 H 4.386235 4.560020 5.266399 4.558988 3.663165 18 N 1.506189 2.129992 2.121809 2.129990 1.512279 6 7 8 9 10 6 H 0.000000 7 H 1.793028 0.000000 8 H 1.786939 1.786712 0.000000 9 C 2.674959 2.700098 3.412744 0.000000 10 H 3.662784 3.694984 4.232317 1.090514 0.000000 11 H 3.030373 2.471587 3.694974 1.087681 1.786706 12 H 2.415433 3.030946 3.662794 1.089768 1.786935 13 C 3.418265 2.682420 2.705306 2.478933 2.705260 14 H 3.665465 3.016564 2.439813 3.406642 3.680764 15 H 4.215574 3.678419 3.681585 2.676547 2.438347 16 O 3.756542 2.404044 3.173053 2.783039 3.175638 17 H 4.679476 3.250404 3.892666 3.664672 3.894754 18 N 2.124433 2.125549 2.128754 1.512290 2.128759 11 12 13 14 15 11 H 0.000000 12 H 1.793027 0.000000 13 C 2.682745 3.418321 0.000000 14 H 3.679324 4.215500 1.097586 0.000000 15 H 3.014928 3.664539 1.097587 1.796165 0.000000 16 O 2.406520 3.758070 1.386625 2.086449 2.086548 17 H 3.252393 4.680744 1.948766 2.389949 2.389922 18 N 2.125583 2.124414 1.520861 2.111868 2.111936 16 17 18 16 O 0.000000 17 H 0.967455 0.000000 18 N 2.325143 3.196156 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 1.575098 0.921777 -0.000191 2 1 0 1.545848 1.543615 0.895117 3 1 0 2.482964 0.318886 -0.001810 4 1 0 1.543988 1.545624 -0.894042 5 6 0 0.413523 -0.872627 -1.236320 6 1 0 1.319549 -1.477618 -1.209937 7 1 0 -0.473106 -1.502675 -1.236551 8 1 0 0.418623 -0.228698 -2.116405 9 6 0 0.415824 -0.875062 1.234570 10 1 0 0.422153 -0.232862 2.115909 11 1 0 -0.470566 -1.505430 1.235033 12 1 0 1.322032 -1.479658 1.205494 13 6 0 -0.879660 0.841739 0.001921 14 1 0 -0.832444 1.472852 -0.894830 15 1 0 -0.832371 1.469051 0.901331 16 8 0 -1.939003 -0.052977 -0.000044 17 1 0 -2.782446 0.420912 0.001143 18 7 0 0.385585 -0.002162 0.000004 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5734702 2.7358695 2.7259552 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 286.0272507290 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.61D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001079 -0.000534 -0.000017 Ang= -0.14 deg. Keep R1 ints in memory in canonical form, NReq=65942971. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -289.393218965 A.U. after 8 cycles NFock= 8 Conv=0.97D-09 -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 -0.000005877 -0.000000696 -0.000001117 2 1 -0.000002342 0.000009792 -0.000003932 3 1 -0.000003262 0.000000317 0.000006741 4 1 0.000004101 -0.000002440 -0.000000695 5 6 0.000003497 0.000000651 -0.000003564 6 1 -0.000005728 -0.000003087 0.000012287 7 1 0.000008223 -0.000002631 0.000008769 8 1 0.000003351 -0.000003064 -0.000000229 9 6 0.000025107 0.000011854 -0.000002936 10 1 -0.000004250 0.000000890 0.000004444 11 1 -0.000001384 -0.000003514 -0.000011589 12 1 -0.000010954 -0.000011160 0.000003381 13 6 0.000048784 0.000028963 0.000011076 14 1 0.000000288 -0.000011497 -0.000005954 15 1 -0.000011098 -0.000007402 -0.000002847 16 8 -0.000042423 -0.000006976 0.000001512 17 1 0.000003957 0.000012952 -0.000012769 18 7 -0.000009988 -0.000012954 -0.000002580 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048784 RMS 0.000012181 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023095 RMS 0.000008468 Search for a local minimum. Step number 7 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -9.48D-08 DEPred=-2.17D-07 R= 4.37D-01 Trust test= 4.37D-01 RLast= 8.92D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00346 0.00560 0.01303 Eigenvalues --- 0.04521 0.04902 0.04965 0.05606 0.05761 Eigenvalues --- 0.05849 0.05875 0.05878 0.05905 0.06124 Eigenvalues --- 0.06181 0.09925 0.13354 0.14447 0.14585 Eigenvalues --- 0.14923 0.15831 0.15984 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16210 0.16343 0.17462 Eigenvalues --- 0.22014 0.27681 0.28488 0.28618 0.33617 Eigenvalues --- 0.35937 0.36975 0.37222 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37252 0.37343 Eigenvalues --- 0.37490 0.41886 0.55323 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-2.52916152D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.51244 0.36941 0.09848 0.01967 Iteration 1 RMS(Cart)= 0.00076353 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06068 0.00001 0.00000 0.00003 0.00003 2.06071 R2 2.05945 0.00001 -0.00001 0.00003 0.00002 2.05948 R3 2.06069 0.00000 -0.00001 0.00003 0.00002 2.06071 R4 2.84628 0.00000 0.00002 0.00003 0.00005 2.84634 R5 2.05936 0.00001 -0.00002 0.00006 0.00004 2.05941 R6 2.05544 -0.00001 -0.00002 0.00003 0.00001 2.05544 R7 2.06077 0.00000 0.00001 0.00000 0.00001 2.06078 R8 2.85779 0.00001 0.00005 -0.00002 0.00003 2.85783 R9 2.06077 0.00000 0.00001 0.00000 0.00001 2.06078 R10 2.05542 0.00001 -0.00001 0.00004 0.00003 2.05545 R11 2.05936 0.00001 -0.00002 0.00006 0.00004 2.05941 R12 2.85781 -0.00001 0.00003 -0.00002 0.00001 2.85782 R13 2.07414 0.00000 0.00004 -0.00005 -0.00001 2.07412 R14 2.07414 0.00000 0.00004 -0.00005 -0.00001 2.07412 R15 2.62034 0.00002 -0.00003 0.00014 0.00011 2.62045 R16 2.87401 0.00001 -0.00027 0.00034 0.00007 2.87408 R17 1.82822 0.00002 0.00002 0.00001 0.00003 1.82825 A1 1.91668 0.00000 -0.00001 0.00002 0.00001 1.91669 A2 1.92410 0.00000 0.00000 -0.00001 -0.00001 1.92409 A3 1.90553 0.00000 -0.00002 0.00000 -0.00001 1.90552 A4 1.91668 0.00000 -0.00001 0.00002 0.00001 1.91669 A5 1.89499 0.00001 0.00004 -0.00004 0.00001 1.89500 A6 1.90552 0.00000 -0.00001 0.00000 -0.00001 1.90552 A7 1.93493 0.00000 0.00006 -0.00008 -0.00002 1.93491 A8 1.92139 0.00000 -0.00005 0.00006 0.00001 1.92140 A9 1.89137 -0.00001 0.00004 -0.00009 -0.00005 1.89132 A10 1.92376 -0.00001 -0.00009 0.00009 0.00001 1.92377 A11 1.89498 0.00001 0.00000 0.00006 0.00006 1.89504 A12 1.89650 0.00000 0.00004 -0.00005 -0.00001 1.89650 A13 1.92376 0.00000 -0.00008 0.00009 0.00001 1.92377 A14 1.92139 0.00000 -0.00004 0.00006 0.00002 1.92140 A15 1.89649 0.00001 0.00005 -0.00005 0.00000 1.89650 A16 1.93494 0.00000 0.00005 -0.00008 -0.00003 1.93490 A17 1.89502 -0.00001 -0.00005 0.00006 0.00001 1.89503 A18 1.89133 0.00001 0.00007 -0.00008 -0.00001 1.89133 A19 1.91667 0.00001 -0.00010 0.00025 0.00015 1.91682 A20 1.98529 0.00001 0.00004 -0.00005 -0.00001 1.98528 A21 1.85693 0.00001 0.00011 -0.00005 0.00006 1.85699 A22 1.98544 -0.00001 -0.00006 -0.00009 -0.00016 1.98528 A23 1.85701 -0.00001 0.00004 -0.00007 -0.00003 1.85699 A24 1.85202 -0.00001 -0.00001 -0.00001 -0.00002 1.85200 A25 1.92835 -0.00001 0.00004 -0.00015 -0.00011 1.92824 A26 1.91600 -0.00001 -0.00003 0.00002 -0.00002 1.91599 A27 1.91600 0.00001 -0.00002 0.00001 -0.00001 1.91599 A28 1.89297 0.00000 0.00005 -0.00009 -0.00004 1.89294 A29 1.91217 0.00000 -0.00007 0.00010 0.00002 1.91220 A30 1.91324 0.00002 0.00008 -0.00001 0.00007 1.91331 A31 1.91334 -0.00001 0.00000 -0.00003 -0.00003 1.91331 D1 -3.14058 0.00000 -0.00014 -0.00008 -0.00022 -3.14080 D2 -1.03763 0.00000 -0.00027 0.00006 -0.00021 -1.03784 D3 1.05255 -0.00001 -0.00025 -0.00003 -0.00028 1.05227 D4 -1.05130 0.00000 -0.00014 -0.00007 -0.00022 -1.05151 D5 1.05165 0.00000 -0.00027 0.00007 -0.00020 1.05145 D6 -3.14135 -0.00001 -0.00025 -0.00002 -0.00027 3.14156 D7 1.03798 0.00000 -0.00013 -0.00007 -0.00020 1.03778 D8 3.14093 0.00000 -0.00026 0.00007 -0.00019 3.14074 D9 -1.05207 -0.00001 -0.00024 -0.00002 -0.00026 -1.05233 D10 1.07778 0.00000 -0.00015 0.00045 0.00030 1.07808 D11 -1.02749 0.00000 -0.00006 0.00037 0.00031 -1.02718 D12 -3.12776 0.00000 -0.00006 0.00035 0.00029 -3.12748 D13 -3.10239 0.00000 -0.00006 0.00034 0.00028 -3.10210 D14 1.07553 0.00000 0.00003 0.00025 0.00029 1.07582 D15 -1.02474 0.00000 0.00003 0.00023 0.00027 -1.02448 D16 -1.00984 0.00000 -0.00014 0.00046 0.00032 -1.00951 D17 -3.11510 0.00000 -0.00005 0.00038 0.00033 -3.11478 D18 1.06781 0.00000 -0.00005 0.00036 0.00031 1.06812 D19 1.01023 0.00000 -0.00028 -0.00048 -0.00077 1.00946 D20 3.11550 -0.00001 -0.00038 -0.00039 -0.00078 3.11472 D21 -1.06747 0.00000 -0.00033 -0.00036 -0.00069 -1.06816 D22 3.10280 0.00000 -0.00038 -0.00037 -0.00074 3.10206 D23 -1.07511 -0.00001 -0.00047 -0.00028 -0.00075 -1.07586 D24 1.02510 0.00000 -0.00043 -0.00025 -0.00067 1.02443 D25 -1.07735 -0.00001 -0.00030 -0.00048 -0.00078 -1.07813 D26 1.02792 -0.00001 -0.00040 -0.00039 -0.00079 1.02713 D27 3.12814 0.00000 -0.00035 -0.00036 -0.00071 3.12743 D28 -1.10632 0.00000 0.00006 -0.00014 -0.00007 -1.10639 D29 1.10589 0.00001 -0.00009 0.00009 0.00000 1.10589 D30 3.14147 -0.00001 -0.00008 -0.00005 -0.00013 3.14134 D31 1.02011 0.00001 0.00103 0.00057 0.00160 1.02171 D32 -1.07167 0.00001 0.00099 0.00061 0.00160 -1.07007 D33 3.11195 0.00001 0.00104 0.00051 0.00155 3.11350 D34 -1.02300 0.00000 0.00108 0.00033 0.00141 -1.02159 D35 -3.11479 0.00000 0.00104 0.00037 0.00141 -3.11338 D36 1.06884 0.00000 0.00108 0.00028 0.00136 1.07019 D37 3.14004 0.00002 0.00113 0.00048 0.00162 -3.14153 D38 1.04825 0.00002 0.00110 0.00052 0.00162 1.04987 D39 -1.05131 0.00002 0.00114 0.00042 0.00156 -1.04974 Item Value Threshold Converged? Maximum Force 0.000023 0.000015 NO RMS Force 0.000008 0.000010 YES Maximum Displacement 0.002763 0.000060 NO RMS Displacement 0.000764 0.000040 NO Predicted change in Energy=-9.575730D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.854375 1.383827 1.208967 2 1 0 -1.224668 2.409476 1.200220 3 1 0 -1.220503 0.866353 2.095475 4 1 0 0.236046 1.376287 1.200397 5 6 0 -0.858729 -0.762039 -0.012716 6 1 0 -1.248982 -1.265155 0.871717 7 1 0 -1.203947 -1.251392 -0.920701 8 1 0 0.231300 -0.746046 0.015824 9 6 0 -2.876070 0.664787 -0.012920 10 1 0 -3.224100 1.697889 0.015526 11 1 0 -3.222348 0.176229 -0.920930 12 1 0 -3.220575 0.129268 0.871489 13 6 0 -0.851395 1.387697 -1.247113 14 1 0 0.243996 1.381040 -1.178152 15 1 0 -1.222465 2.418348 -1.178234 16 8 0 -1.346605 0.687528 -2.336801 17 1 0 -1.056363 1.098179 -3.163313 18 7 0 -1.363777 0.663431 -0.011783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090481 0.000000 3 H 1.089828 1.784020 0.000000 4 H 1.090481 1.789180 1.784020 0.000000 5 C 2.469265 3.415207 2.688310 2.691211 0.000000 6 H 2.699363 3.689366 2.457991 3.048041 1.089791 7 H 3.406181 4.230921 3.685436 3.671149 1.087694 8 H 2.671824 3.671507 3.005414 2.430542 1.090520 9 C 2.469267 2.691241 2.688283 3.415207 2.470931 10 H 2.671803 2.430553 3.005336 3.671507 3.412775 11 H 3.406179 3.671158 3.685425 4.230917 2.700351 12 H 2.699391 3.048123 2.457992 3.689372 2.674802 13 C 2.456084 2.678209 3.403077 2.678239 2.478943 14 H 2.627691 2.978474 3.623022 2.378567 2.677132 15 H 2.627632 2.378472 3.622963 2.978428 3.406699 16 O 3.646860 3.935796 4.437674 3.935854 2.782201 17 H 4.386254 4.559413 5.266453 4.559565 3.664114 18 N 1.506217 2.130018 2.121848 2.130018 1.512296 6 7 8 9 10 6 H 0.000000 7 H 1.793036 0.000000 8 H 1.786970 1.786726 0.000000 9 C 2.674823 2.700334 3.412775 0.000000 10 H 3.662484 3.695376 4.232330 1.090520 0.000000 11 H 3.030734 2.472255 3.695374 1.087695 1.786730 12 H 2.414870 3.030669 3.662483 1.089791 1.786969 13 C 3.418353 2.682467 2.705568 2.478939 2.705588 14 H 3.665146 3.015381 2.439310 3.406699 3.681433 15 H 4.215589 3.678812 3.681385 2.677189 2.439399 16 O 3.757271 2.405224 3.174864 2.782122 3.174785 17 H 4.680161 3.251395 3.894374 3.663896 3.894066 18 N 2.124428 2.125612 2.128769 1.512294 2.128768 11 12 13 14 15 11 H 0.000000 12 H 1.793035 0.000000 13 C 2.682438 3.418352 0.000000 14 H 3.678760 4.215591 1.097580 0.000000 15 H 3.015433 3.665200 1.097579 1.796250 0.000000 16 O 2.405105 3.757199 1.386683 2.086490 2.086487 17 H 3.251117 4.679981 1.948757 2.389939 2.389765 18 N 2.125606 2.124429 1.520900 2.111945 2.111945 16 17 18 16 O 0.000000 17 H 0.967469 0.000000 18 N 2.325206 3.196193 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 1.575086 0.921830 -0.000131 2 1 0 1.544802 1.544893 0.894311 3 1 0 2.482991 0.318975 0.000077 4 1 0 1.544929 1.544471 -0.894869 5 6 0 0.414788 -0.874107 -1.235278 6 1 0 1.320695 -1.479235 -1.207082 7 1 0 -0.471939 -1.504023 -1.235845 8 1 0 0.421061 -0.231204 -2.116113 9 6 0 0.414655 -0.873584 1.235654 10 1 0 0.420885 -0.230309 2.116217 11 1 0 -0.472098 -1.503465 1.236410 12 1 0 1.320539 -1.478763 1.207788 13 6 0 -0.879692 0.841750 -0.000241 14 1 0 -0.832490 1.470661 -0.898531 15 1 0 -0.832523 1.471131 0.897719 16 8 0 -1.939063 -0.053026 -0.000024 17 1 0 -2.782475 0.420950 0.000065 18 7 0 0.385587 -0.002173 0.000003 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5733226 2.7357615 2.7258456 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 286.0224066851 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.61D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000624 0.000302 -0.000003 Ang= 0.08 deg. Keep R1 ints in memory in canonical form, NReq=65942971. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -289.393219050 A.U. after 8 cycles NFock= 8 Conv=0.55D-09 -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 -0.000003534 -0.000005063 -0.000004239 2 1 -0.000000459 -0.000003243 -0.000001430 3 1 0.000001433 0.000001514 0.000000044 4 1 -0.000002530 -0.000001228 -0.000001639 5 6 -0.000003029 0.000010503 0.000004420 6 1 0.000004269 -0.000002345 -0.000003103 7 1 -0.000000289 0.000003866 0.000001285 8 1 -0.000002019 -0.000003678 0.000000268 9 6 0.000009629 -0.000000269 0.000004830 10 1 -0.000002957 -0.000002958 -0.000000253 11 1 0.000003491 0.000001959 0.000002430 12 1 -0.000002967 0.000003597 -0.000002625 13 6 -0.000000907 0.000001109 -0.000010349 14 1 -0.000001621 -0.000002573 0.000002971 15 1 -0.000001702 -0.000002186 0.000002668 16 8 0.000001905 -0.000000870 0.000016552 17 1 0.000000576 0.000000787 -0.000006084 18 7 0.000000709 0.000001077 -0.000005744 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016552 RMS 0.000004233 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011490 RMS 0.000003421 Search for a local minimum. Step number 8 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -8.55D-08 DEPred=-9.58D-08 R= 8.93D-01 Trust test= 8.93D-01 RLast= 5.24D-03 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00353 0.00584 0.01303 Eigenvalues --- 0.04485 0.04906 0.04952 0.05587 0.05759 Eigenvalues --- 0.05849 0.05875 0.05882 0.05930 0.06082 Eigenvalues --- 0.06214 0.09768 0.13354 0.14444 0.14715 Eigenvalues --- 0.15257 0.15895 0.15999 0.16000 0.16000 Eigenvalues --- 0.16001 0.16141 0.16289 0.16493 0.17447 Eigenvalues --- 0.21421 0.27783 0.28606 0.28680 0.35065 Eigenvalues --- 0.36247 0.36795 0.37224 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37254 0.37345 Eigenvalues --- 0.37478 0.42583 0.55144 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-2.06932463D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.86260 0.08397 0.04969 0.00686 -0.00312 Iteration 1 RMS(Cart)= 0.00005280 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06071 0.00000 -0.00001 0.00000 -0.00001 2.06070 R2 2.05948 0.00000 -0.00001 0.00001 0.00000 2.05947 R3 2.06071 0.00000 -0.00001 0.00000 -0.00001 2.06070 R4 2.84634 -0.00001 -0.00003 -0.00001 -0.00004 2.84630 R5 2.05941 0.00000 -0.00001 0.00001 -0.00001 2.05940 R6 2.05544 0.00000 -0.00001 0.00000 -0.00001 2.05544 R7 2.06078 0.00000 -0.00001 0.00000 -0.00001 2.06078 R8 2.85783 -0.00001 -0.00001 -0.00001 -0.00002 2.85780 R9 2.06078 0.00000 -0.00001 0.00000 0.00000 2.06078 R10 2.05545 0.00000 -0.00001 0.00000 -0.00001 2.05544 R11 2.05941 0.00000 -0.00001 0.00001 -0.00001 2.05940 R12 2.85782 -0.00001 -0.00001 -0.00001 -0.00002 2.85780 R13 2.07412 0.00000 0.00000 0.00000 0.00000 2.07412 R14 2.07412 0.00000 0.00000 0.00000 0.00000 2.07412 R15 2.62045 -0.00001 -0.00004 0.00001 -0.00003 2.62042 R16 2.87408 -0.00001 -0.00001 0.00001 0.00000 2.87408 R17 1.82825 0.00001 -0.00001 0.00002 0.00001 1.82826 A1 1.91669 0.00000 0.00000 0.00000 0.00000 1.91669 A2 1.92409 0.00000 0.00000 0.00000 0.00001 1.92410 A3 1.90552 0.00000 0.00000 -0.00001 -0.00001 1.90550 A4 1.91669 0.00000 0.00000 0.00000 0.00000 1.91669 A5 1.89500 0.00000 0.00000 0.00003 0.00003 1.89503 A6 1.90552 0.00000 0.00000 -0.00001 -0.00001 1.90550 A7 1.93491 0.00000 0.00001 -0.00001 -0.00001 1.93490 A8 1.92140 0.00000 -0.00001 -0.00002 -0.00002 1.92138 A9 1.89132 0.00001 0.00001 0.00003 0.00005 1.89137 A10 1.92377 0.00000 -0.00001 -0.00001 -0.00001 1.92375 A11 1.89504 -0.00001 -0.00001 -0.00002 -0.00004 1.89500 A12 1.89650 0.00001 0.00000 0.00003 0.00003 1.89653 A13 1.92377 0.00000 -0.00001 -0.00001 -0.00002 1.92376 A14 1.92140 0.00000 -0.00001 -0.00001 -0.00002 1.92138 A15 1.89650 0.00001 0.00000 0.00003 0.00003 1.89653 A16 1.93490 0.00000 0.00001 -0.00001 0.00000 1.93490 A17 1.89503 -0.00001 -0.00001 -0.00002 -0.00003 1.89500 A18 1.89133 0.00001 0.00001 0.00003 0.00004 1.89137 A19 1.91682 0.00000 -0.00004 0.00006 0.00002 1.91684 A20 1.98528 0.00000 0.00003 -0.00001 0.00002 1.98530 A21 1.85699 0.00000 -0.00001 -0.00001 -0.00002 1.85696 A22 1.98528 0.00000 0.00004 -0.00001 0.00003 1.98530 A23 1.85699 0.00000 -0.00001 -0.00001 -0.00002 1.85697 A24 1.85200 -0.00001 0.00000 -0.00002 -0.00003 1.85198 A25 1.92824 0.00000 0.00004 0.00000 0.00004 1.92827 A26 1.91599 0.00000 0.00000 0.00000 0.00000 1.91599 A27 1.91599 0.00000 0.00000 0.00000 0.00000 1.91599 A28 1.89294 0.00000 0.00001 0.00000 0.00002 1.89295 A29 1.91220 0.00000 -0.00001 0.00001 0.00000 1.91220 A30 1.91331 0.00000 -0.00001 0.00000 -0.00001 1.91330 A31 1.91331 0.00000 0.00000 0.00000 0.00000 1.91331 D1 -3.14080 0.00000 0.00001 0.00001 0.00003 -3.14078 D2 -1.03784 0.00000 0.00001 0.00002 0.00002 -1.03781 D3 1.05227 0.00000 0.00001 0.00001 0.00003 1.05230 D4 -1.05151 0.00000 0.00001 0.00002 0.00003 -1.05148 D5 1.05145 0.00000 0.00001 0.00002 0.00003 1.05148 D6 3.14156 0.00000 0.00001 0.00002 0.00003 -3.14159 D7 1.03778 0.00000 0.00001 0.00002 0.00003 1.03781 D8 3.14074 0.00000 0.00000 0.00003 0.00003 3.14078 D9 -1.05233 0.00000 0.00001 0.00003 0.00004 -1.05229 D10 1.07808 0.00000 -0.00003 0.00000 -0.00003 1.07805 D11 -1.02718 0.00000 -0.00003 0.00000 -0.00003 -1.02721 D12 -3.12748 0.00000 -0.00002 0.00000 -0.00002 -3.12749 D13 -3.10210 0.00000 -0.00002 -0.00001 -0.00003 -3.10214 D14 1.07582 0.00000 -0.00002 -0.00001 -0.00003 1.07579 D15 -1.02448 0.00000 -0.00001 -0.00001 -0.00002 -1.02450 D16 -1.00951 0.00000 -0.00004 -0.00001 -0.00005 -1.00956 D17 -3.11478 0.00000 -0.00003 -0.00001 -0.00005 -3.11482 D18 1.06812 0.00000 -0.00002 -0.00001 -0.00004 1.06808 D19 1.00946 0.00000 0.00005 0.00002 0.00007 1.00954 D20 3.11472 0.00000 0.00005 0.00002 0.00007 3.11480 D21 -1.06816 0.00000 0.00003 0.00002 0.00006 -1.06811 D22 3.10206 0.00000 0.00004 0.00001 0.00005 3.10211 D23 -1.07586 0.00000 0.00004 0.00001 0.00005 -1.07581 D24 1.02443 0.00000 0.00002 0.00001 0.00004 1.02447 D25 -1.07813 0.00000 0.00005 0.00001 0.00006 -1.07807 D26 1.02713 0.00000 0.00005 0.00001 0.00005 1.02718 D27 3.12743 0.00000 0.00003 0.00001 0.00004 3.12747 D28 -1.10639 -0.00001 0.00001 -0.00005 -0.00004 -1.10643 D29 1.10589 0.00000 0.00000 0.00002 0.00002 1.10591 D30 3.14134 0.00000 0.00001 -0.00001 0.00000 3.14134 D31 1.02171 0.00000 -0.00011 0.00003 -0.00008 1.02163 D32 -1.07007 0.00000 -0.00011 0.00003 -0.00008 -1.07015 D33 3.11350 0.00000 -0.00010 0.00003 -0.00007 3.11343 D34 -1.02159 0.00000 -0.00005 -0.00003 -0.00008 -1.02167 D35 -3.11338 0.00000 -0.00005 -0.00003 -0.00008 -3.11346 D36 1.07019 0.00000 -0.00004 -0.00003 -0.00007 1.07012 D37 -3.14153 0.00000 -0.00008 0.00000 -0.00008 3.14157 D38 1.04987 0.00000 -0.00009 0.00000 -0.00009 1.04978 D39 -1.04974 0.00000 -0.00008 0.00000 -0.00008 -1.04982 Item Value Threshold Converged? Maximum Force 0.000011 0.000015 YES RMS Force 0.000003 0.000010 YES Maximum Displacement 0.000184 0.000060 NO RMS Displacement 0.000053 0.000040 NO Predicted change in Energy=-2.457504D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.854376 1.383807 1.208969 2 1 0 -1.224691 2.409445 1.200242 3 1 0 -1.220465 0.866321 2.095484 4 1 0 0.236042 1.376284 1.200367 5 6 0 -0.858739 -0.762015 -0.012734 6 1 0 -1.248943 -1.265175 0.871690 7 1 0 -1.204003 -1.251326 -0.920719 8 1 0 0.231290 -0.746061 0.015753 9 6 0 -2.876057 0.664811 -0.012907 10 1 0 -3.224113 1.697903 0.015483 11 1 0 -3.222306 0.176219 -0.920904 12 1 0 -3.220605 0.129336 0.871507 13 6 0 -0.851399 1.387713 -1.247106 14 1 0 0.243988 1.381107 -1.178090 15 1 0 -1.222538 2.418340 -1.178242 16 8 0 -1.346542 0.687473 -2.336758 17 1 0 -1.056329 1.098081 -3.163307 18 7 0 -1.363776 0.663446 -0.011776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090478 0.000000 3 H 1.089827 1.784015 0.000000 4 H 1.090477 1.789179 1.784015 0.000000 5 C 2.469237 3.415170 2.688291 2.691185 0.000000 6 H 2.699361 3.689359 2.457999 3.048035 1.089787 7 H 3.406132 4.230856 3.685401 3.671112 1.087690 8 H 2.671849 3.671527 3.005437 2.430572 1.090517 9 C 2.469237 2.691187 2.688290 3.415170 2.470912 10 H 2.671839 2.430563 3.005419 3.671520 3.412768 11 H 3.406131 3.671107 3.685405 4.230853 2.700280 12 H 2.699374 3.048055 2.458013 3.689368 2.674846 13 C 2.456080 2.678207 3.403083 2.678205 2.478923 14 H 2.627634 2.978415 3.622971 2.378475 2.677131 15 H 2.627656 2.378501 3.622989 2.978442 3.406672 16 O 3.646819 3.935785 4.437640 3.935769 2.782095 17 H 4.386254 4.559449 5.266454 4.559524 3.664029 18 N 1.506197 2.129987 2.121849 2.129987 1.512283 6 7 8 9 10 6 H 0.000000 7 H 1.793026 0.000000 8 H 1.786952 1.786712 0.000000 9 C 2.674857 2.700271 3.412768 0.000000 10 H 3.662543 3.695303 4.232348 1.090518 0.000000 11 H 3.030706 2.472131 3.695302 1.087690 1.786714 12 H 2.414977 3.030674 3.662542 1.089787 1.786950 13 C 3.418356 2.682422 2.705554 2.478927 2.705573 14 H 3.665140 3.015397 2.439317 3.406672 3.681400 15 H 4.215591 3.678737 3.681396 2.677125 2.439327 16 O 3.757193 2.405083 3.174726 2.782123 3.174788 17 H 4.680094 3.251264 3.894258 3.663898 3.894070 18 N 2.124448 2.125571 2.128780 1.512282 2.128779 11 12 13 14 15 11 H 0.000000 12 H 1.793025 0.000000 13 C 2.682411 3.418359 0.000000 14 H 3.678736 4.215588 1.097579 0.000000 15 H 3.015361 3.665145 1.097578 1.796260 0.000000 16 O 2.405101 3.757205 1.386667 2.086487 2.086489 17 H 3.251101 4.679987 1.948771 2.389982 2.389809 18 N 2.125568 2.124448 1.520899 2.111926 2.111929 16 17 18 16 O 0.000000 17 H 0.967474 0.000000 18 N 2.325170 3.196182 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 1.575090 0.921797 -0.000138 2 1 0 1.544866 1.544781 0.894356 3 1 0 2.482996 0.318947 -0.000043 4 1 0 1.544868 1.544506 -0.894823 5 6 0 0.414706 -0.874021 -1.235320 6 1 0 1.320602 -1.479167 -1.207265 7 1 0 -0.472026 -1.503923 -1.235830 8 1 0 0.420897 -0.231096 -2.116137 9 6 0 0.414702 -0.873643 1.235591 10 1 0 0.420918 -0.230450 2.116212 11 1 0 -0.472042 -1.503527 1.236301 12 1 0 1.320585 -1.478816 1.207712 13 6 0 -0.879686 0.841764 -0.000132 14 1 0 -0.832461 1.470772 -0.898351 15 1 0 -0.832489 1.471027 0.897909 16 8 0 -1.939027 -0.053022 -0.000025 17 1 0 -2.782470 0.420908 0.000127 18 7 0 0.385586 -0.002167 0.000003 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5734028 2.7358119 2.7259085 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 286.0246967946 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.61D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000031 -0.000016 0.000004 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=65942971. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -289.393219053 A.U. after 6 cycles NFock= 6 Conv=0.86D-09 -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 0.000000499 0.000000857 -0.000001160 2 1 0.000000266 0.000000036 0.000000325 3 1 0.000000159 0.000000184 -0.000000522 4 1 0.000000015 0.000000228 0.000000374 5 6 -0.000002492 0.000002415 -0.000000786 6 1 0.000000462 0.000000299 -0.000000084 7 1 0.000000371 -0.000000648 0.000000091 8 1 0.000000083 -0.000000043 0.000000164 9 6 0.000003169 -0.000001709 -0.000000598 10 1 -0.000000111 0.000000084 0.000000062 11 1 -0.000000748 0.000000178 0.000000087 12 1 0.000000171 0.000000593 -0.000000070 13 6 0.000001219 0.000001957 -0.000000188 14 1 -0.000000781 -0.000000691 -0.000000011 15 1 -0.000000235 -0.000000904 -0.000000082 16 8 -0.000000275 -0.000000968 0.000000077 17 1 -0.000000171 0.000000151 -0.000000228 18 7 -0.000001602 -0.000002019 0.000002548 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003169 RMS 0.000000986 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002444 RMS 0.000000499 Search for a local minimum. Step number 9 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -2.39D-09 DEPred=-2.46D-09 R= 9.71D-01 Trust test= 9.71D-01 RLast= 3.56D-04 DXMaxT set to 5.05D-01 ITU= 0 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00229 0.00230 0.00353 0.00583 0.01303 Eigenvalues --- 0.04501 0.04905 0.04983 0.05552 0.05774 Eigenvalues --- 0.05849 0.05874 0.05881 0.05991 0.06007 Eigenvalues --- 0.06212 0.09463 0.13354 0.14434 0.14711 Eigenvalues --- 0.15248 0.15902 0.15931 0.16000 0.16000 Eigenvalues --- 0.16000 0.16178 0.16285 0.17021 0.18094 Eigenvalues --- 0.21421 0.27559 0.28607 0.29062 0.34110 Eigenvalues --- 0.36230 0.36766 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37243 0.37334 0.37350 Eigenvalues --- 0.37517 0.42990 0.55095 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-4.90431452D-11. DidBck=F Rises=F RFO-DIIS coefs: 1.01033 -0.00758 -0.00002 -0.00162 -0.00111 Iteration 1 RMS(Cart)= 0.00000487 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06070 0.00000 0.00000 0.00000 0.00000 2.06070 R2 2.05947 0.00000 0.00000 0.00000 0.00000 2.05947 R3 2.06070 0.00000 0.00000 0.00000 0.00000 2.06070 R4 2.84630 0.00000 0.00000 0.00000 0.00000 2.84630 R5 2.05940 0.00000 0.00000 0.00000 0.00000 2.05940 R6 2.05544 0.00000 0.00000 0.00000 0.00000 2.05544 R7 2.06078 0.00000 0.00000 0.00000 0.00000 2.06078 R8 2.85780 0.00000 0.00000 -0.00001 -0.00001 2.85779 R9 2.06078 0.00000 0.00000 0.00000 0.00000 2.06078 R10 2.05544 0.00000 0.00000 0.00000 0.00000 2.05544 R11 2.05940 0.00000 0.00000 0.00000 0.00000 2.05940 R12 2.85780 0.00000 0.00000 -0.00001 -0.00001 2.85779 R13 2.07412 0.00000 0.00000 0.00000 0.00000 2.07412 R14 2.07412 0.00000 0.00000 0.00000 0.00000 2.07412 R15 2.62042 0.00000 0.00000 0.00000 0.00000 2.62042 R16 2.87408 0.00000 0.00000 0.00000 0.00000 2.87409 R17 1.82826 0.00000 0.00000 0.00000 0.00000 1.82826 A1 1.91669 0.00000 0.00000 0.00000 0.00000 1.91669 A2 1.92410 0.00000 0.00000 0.00000 0.00000 1.92410 A3 1.90550 0.00000 0.00000 0.00000 0.00000 1.90551 A4 1.91669 0.00000 0.00000 0.00000 0.00000 1.91669 A5 1.89503 0.00000 0.00000 0.00000 0.00000 1.89502 A6 1.90550 0.00000 0.00000 0.00000 0.00000 1.90551 A7 1.93490 0.00000 0.00000 0.00000 0.00000 1.93490 A8 1.92138 0.00000 0.00000 0.00000 0.00000 1.92138 A9 1.89137 0.00000 0.00000 0.00000 0.00000 1.89137 A10 1.92375 0.00000 0.00000 0.00000 0.00000 1.92375 A11 1.89500 0.00000 0.00000 0.00001 0.00001 1.89501 A12 1.89653 0.00000 0.00000 0.00000 0.00000 1.89653 A13 1.92376 0.00000 0.00000 0.00000 0.00000 1.92375 A14 1.92138 0.00000 0.00000 0.00000 0.00000 1.92138 A15 1.89653 0.00000 0.00000 0.00000 0.00000 1.89653 A16 1.93490 0.00000 0.00000 0.00000 0.00000 1.93490 A17 1.89500 0.00000 0.00000 0.00001 0.00001 1.89501 A18 1.89137 0.00000 0.00000 0.00000 0.00000 1.89137 A19 1.91684 0.00000 0.00000 0.00001 0.00001 1.91684 A20 1.98530 0.00000 0.00000 0.00000 0.00000 1.98530 A21 1.85696 0.00000 0.00000 0.00000 0.00000 1.85696 A22 1.98530 0.00000 0.00000 0.00000 0.00000 1.98530 A23 1.85697 0.00000 0.00000 0.00000 0.00000 1.85697 A24 1.85198 0.00000 0.00000 0.00000 0.00000 1.85197 A25 1.92827 0.00000 0.00000 0.00000 0.00000 1.92827 A26 1.91599 0.00000 0.00000 0.00000 0.00000 1.91599 A27 1.91599 0.00000 0.00000 0.00000 0.00000 1.91599 A28 1.89295 0.00000 0.00000 0.00000 0.00000 1.89295 A29 1.91220 0.00000 0.00000 0.00000 0.00000 1.91219 A30 1.91330 0.00000 0.00000 0.00000 0.00000 1.91330 A31 1.91331 0.00000 0.00000 0.00000 0.00000 1.91331 D1 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D2 -1.03781 0.00000 0.00000 0.00000 0.00000 -1.03781 D3 1.05230 0.00000 0.00000 0.00000 0.00000 1.05230 D4 -1.05148 0.00000 0.00000 0.00000 0.00000 -1.05149 D5 1.05148 0.00000 0.00000 0.00000 0.00000 1.05148 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D7 1.03781 0.00000 0.00000 -0.00001 -0.00001 1.03781 D8 3.14078 0.00000 0.00000 -0.00001 0.00000 3.14077 D9 -1.05229 0.00000 0.00000 0.00000 0.00000 -1.05230 D10 1.07805 0.00000 0.00000 0.00001 0.00000 1.07805 D11 -1.02721 0.00000 0.00000 0.00000 0.00000 -1.02721 D12 -3.12749 0.00000 0.00000 0.00001 0.00000 -3.12749 D13 -3.10214 0.00000 0.00000 0.00001 0.00001 -3.10213 D14 1.07579 0.00000 0.00000 0.00001 0.00000 1.07579 D15 -1.02450 0.00000 0.00000 0.00001 0.00001 -1.02449 D16 -1.00956 0.00000 0.00000 0.00001 0.00001 -1.00955 D17 -3.11482 0.00000 0.00000 0.00001 0.00000 -3.11482 D18 1.06808 0.00000 0.00000 0.00001 0.00001 1.06809 D19 1.00954 0.00000 0.00000 0.00000 0.00000 1.00954 D20 3.11480 0.00000 0.00001 0.00000 0.00001 3.11481 D21 -1.06811 0.00000 0.00001 0.00000 0.00000 -1.06810 D22 3.10211 0.00000 0.00001 0.00000 0.00000 3.10212 D23 -1.07581 0.00000 0.00001 0.00000 0.00001 -1.07580 D24 1.02447 0.00000 0.00001 0.00000 0.00000 1.02447 D25 -1.07807 0.00000 0.00000 0.00000 0.00001 -1.07807 D26 1.02718 0.00000 0.00001 0.00001 0.00001 1.02720 D27 3.12747 0.00000 0.00001 0.00000 0.00001 3.12748 D28 -1.10643 0.00000 0.00000 -0.00001 -0.00002 -1.10645 D29 1.10591 0.00000 0.00000 -0.00001 -0.00001 1.10591 D30 3.14134 0.00000 0.00000 -0.00001 -0.00001 3.14133 D31 1.02163 0.00000 0.00000 0.00000 0.00000 1.02164 D32 -1.07015 0.00000 0.00000 0.00000 0.00000 -1.07015 D33 3.11343 0.00000 0.00000 0.00001 0.00001 3.11343 D34 -1.02167 0.00000 0.00000 0.00000 0.00000 -1.02167 D35 -3.11346 0.00000 0.00000 0.00000 -0.00001 -3.11346 D36 1.07012 0.00000 0.00000 0.00000 0.00000 1.07012 D37 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D38 1.04978 0.00000 0.00000 0.00000 0.00000 1.04978 D39 -1.04982 0.00000 0.00000 0.00000 0.00000 -1.04982 Item Value Threshold Converged? Maximum Force 0.000002 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000016 0.000060 YES RMS Displacement 0.000005 0.000040 YES Predicted change in Energy=-6.301216D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0905 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0898 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0905 -DE/DX = 0.0 ! ! R4 R(1,18) 1.5062 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0898 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0877 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0905 -DE/DX = 0.0 ! ! R8 R(5,18) 1.5123 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0905 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0877 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0898 -DE/DX = 0.0 ! ! R12 R(9,18) 1.5123 -DE/DX = 0.0 ! ! R13 R(13,14) 1.0976 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0976 -DE/DX = 0.0 ! ! R15 R(13,16) 1.3867 -DE/DX = 0.0 ! ! R16 R(13,18) 1.5209 -DE/DX = 0.0 ! ! R17 R(16,17) 0.9675 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.8182 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.2427 -DE/DX = 0.0 ! ! A3 A(2,1,18) 109.1772 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.8183 -DE/DX = 0.0 ! ! A5 A(3,1,18) 108.577 -DE/DX = 0.0 ! ! A6 A(4,1,18) 109.1772 -DE/DX = 0.0 ! ! A7 A(6,5,7) 110.8617 -DE/DX = 0.0 ! ! A8 A(6,5,8) 110.0872 -DE/DX = 0.0 ! ! A9 A(6,5,18) 108.3674 -DE/DX = 0.0 ! ! A10 A(7,5,8) 110.223 -DE/DX = 0.0 ! ! A11 A(7,5,18) 108.5756 -DE/DX = 0.0 ! ! A12 A(8,5,18) 108.663 -DE/DX = 0.0 ! ! A13 A(10,9,11) 110.2232 -DE/DX = 0.0 ! ! A14 A(10,9,12) 110.0871 -DE/DX = 0.0 ! ! A15 A(10,9,18) 108.663 -DE/DX = 0.0 ! ! A16 A(11,9,12) 110.8616 -DE/DX = 0.0 ! ! A17 A(11,9,18) 108.5755 -DE/DX = 0.0 ! ! A18 A(12,9,18) 108.3675 -DE/DX = 0.0 ! ! A19 A(14,13,15) 109.8266 -DE/DX = 0.0 ! ! A20 A(14,13,16) 113.7492 -DE/DX = 0.0 ! ! A21 A(14,13,18) 106.3962 -DE/DX = 0.0 ! ! A22 A(15,13,16) 113.7495 -DE/DX = 0.0 ! ! A23 A(15,13,18) 106.3965 -DE/DX = 0.0 ! ! A24 A(16,13,18) 106.1104 -DE/DX = 0.0 ! ! A25 A(13,16,17) 110.4819 -DE/DX = 0.0 ! ! A26 A(1,18,5) 109.7779 -DE/DX = 0.0 ! ! A27 A(1,18,9) 109.778 -DE/DX = 0.0 ! ! A28 A(1,18,13) 108.4581 -DE/DX = 0.0 ! ! A29 A(5,18,9) 109.5608 -DE/DX = 0.0 ! ! A30 A(5,18,13) 109.6242 -DE/DX = 0.0 ! ! A31 A(9,18,13) 109.6244 -DE/DX = 0.0 ! ! D1 D(2,1,18,5) -179.9533 -DE/DX = 0.0 ! ! D2 D(2,1,18,9) -59.4624 -DE/DX = 0.0 ! ! D3 D(2,1,18,13) 60.2923 -DE/DX = 0.0 ! ! D4 D(3,1,18,5) -60.2456 -DE/DX = 0.0 ! ! D5 D(3,1,18,9) 60.2454 -DE/DX = 0.0 ! ! D6 D(3,1,18,13) -179.9999 -DE/DX = 0.0 ! ! D7 D(4,1,18,5) 59.4623 -DE/DX = 0.0 ! ! D8 D(4,1,18,9) 179.9532 -DE/DX = 0.0 ! ! D9 D(4,1,18,13) -60.292 -DE/DX = 0.0 ! ! D10 D(6,5,18,1) 61.7678 -DE/DX = 0.0 ! ! D11 D(6,5,18,9) -58.8547 -DE/DX = 0.0 ! ! D12 D(6,5,18,13) -179.1922 -DE/DX = 0.0 ! ! D13 D(7,5,18,1) -177.7393 -DE/DX = 0.0 ! ! D14 D(7,5,18,9) 61.6382 -DE/DX = 0.0 ! ! D15 D(7,5,18,13) -58.6993 -DE/DX = 0.0 ! ! D16 D(8,5,18,1) -57.8436 -DE/DX = 0.0 ! ! D17 D(8,5,18,9) -178.4661 -DE/DX = 0.0 ! ! D18 D(8,5,18,13) 61.1964 -DE/DX = 0.0 ! ! D19 D(10,9,18,1) 57.8422 -DE/DX = 0.0 ! ! D20 D(10,9,18,5) 178.4647 -DE/DX = 0.0 ! ! D21 D(10,9,18,13) -61.198 -DE/DX = 0.0 ! ! D22 D(11,9,18,1) 177.738 -DE/DX = 0.0 ! ! D23 D(11,9,18,5) -61.6396 -DE/DX = 0.0 ! ! D24 D(11,9,18,13) 58.6978 -DE/DX = 0.0 ! ! D25 D(12,9,18,1) -61.7691 -DE/DX = 0.0 ! ! D26 D(12,9,18,5) 58.8533 -DE/DX = 0.0 ! ! D27 D(12,9,18,13) 179.1906 -DE/DX = 0.0 ! ! D28 D(14,13,16,17) -63.3938 -DE/DX = 0.0 ! ! D29 D(15,13,16,17) 63.3642 -DE/DX = 0.0 ! ! D30 D(18,13,16,17) 179.9855 -DE/DX = 0.0 ! ! D31 D(14,13,18,1) 58.5354 -DE/DX = 0.0 ! ! D32 D(14,13,18,5) -61.3151 -DE/DX = 0.0 ! ! D33 D(14,13,18,9) 178.3861 -DE/DX = 0.0 ! ! D34 D(15,13,18,1) -58.5374 -DE/DX = 0.0 ! ! D35 D(15,13,18,5) -178.3879 -DE/DX = 0.0 ! ! D36 D(15,13,18,9) 61.3133 -DE/DX = 0.0 ! ! D37 D(16,13,18,1) 179.9987 -DE/DX = 0.0 ! ! D38 D(16,13,18,5) 60.1482 -DE/DX = 0.0 ! ! D39 D(16,13,18,9) -60.1505 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.854376 1.383807 1.208969 2 1 0 -1.224691 2.409445 1.200242 3 1 0 -1.220465 0.866321 2.095484 4 1 0 0.236042 1.376284 1.200367 5 6 0 -0.858739 -0.762015 -0.012734 6 1 0 -1.248943 -1.265175 0.871690 7 1 0 -1.204003 -1.251326 -0.920719 8 1 0 0.231290 -0.746061 0.015753 9 6 0 -2.876057 0.664811 -0.012907 10 1 0 -3.224113 1.697903 0.015483 11 1 0 -3.222306 0.176219 -0.920904 12 1 0 -3.220605 0.129336 0.871507 13 6 0 -0.851399 1.387713 -1.247106 14 1 0 0.243988 1.381107 -1.178090 15 1 0 -1.222538 2.418340 -1.178242 16 8 0 -1.346542 0.687473 -2.336758 17 1 0 -1.056329 1.098081 -3.163307 18 7 0 -1.363776 0.663446 -0.011776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090478 0.000000 3 H 1.089827 1.784015 0.000000 4 H 1.090477 1.789179 1.784015 0.000000 5 C 2.469237 3.415170 2.688291 2.691185 0.000000 6 H 2.699361 3.689359 2.457999 3.048035 1.089787 7 H 3.406132 4.230856 3.685401 3.671112 1.087690 8 H 2.671849 3.671527 3.005437 2.430572 1.090517 9 C 2.469237 2.691187 2.688290 3.415170 2.470912 10 H 2.671839 2.430563 3.005419 3.671520 3.412768 11 H 3.406131 3.671107 3.685405 4.230853 2.700280 12 H 2.699374 3.048055 2.458013 3.689368 2.674846 13 C 2.456080 2.678207 3.403083 2.678205 2.478923 14 H 2.627634 2.978415 3.622971 2.378475 2.677131 15 H 2.627656 2.378501 3.622989 2.978442 3.406672 16 O 3.646819 3.935785 4.437640 3.935769 2.782095 17 H 4.386254 4.559449 5.266454 4.559524 3.664029 18 N 1.506197 2.129987 2.121849 2.129987 1.512283 6 7 8 9 10 6 H 0.000000 7 H 1.793026 0.000000 8 H 1.786952 1.786712 0.000000 9 C 2.674857 2.700271 3.412768 0.000000 10 H 3.662543 3.695303 4.232348 1.090518 0.000000 11 H 3.030706 2.472131 3.695302 1.087690 1.786714 12 H 2.414977 3.030674 3.662542 1.089787 1.786950 13 C 3.418356 2.682422 2.705554 2.478927 2.705573 14 H 3.665140 3.015397 2.439317 3.406672 3.681400 15 H 4.215591 3.678737 3.681396 2.677125 2.439327 16 O 3.757193 2.405083 3.174726 2.782123 3.174788 17 H 4.680094 3.251264 3.894258 3.663898 3.894070 18 N 2.124448 2.125571 2.128780 1.512282 2.128779 11 12 13 14 15 11 H 0.000000 12 H 1.793025 0.000000 13 C 2.682411 3.418359 0.000000 14 H 3.678736 4.215588 1.097579 0.000000 15 H 3.015361 3.665145 1.097578 1.796260 0.000000 16 O 2.405101 3.757205 1.386667 2.086487 2.086489 17 H 3.251101 4.679987 1.948771 2.389982 2.389809 18 N 2.125568 2.124448 1.520899 2.111926 2.111929 16 17 18 16 O 0.000000 17 H 0.967474 0.000000 18 N 2.325170 3.196182 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 1.575090 0.921797 -0.000138 2 1 0 1.544866 1.544781 0.894356 3 1 0 2.482996 0.318947 -0.000043 4 1 0 1.544868 1.544506 -0.894823 5 6 0 0.414706 -0.874021 -1.235320 6 1 0 1.320602 -1.479167 -1.207265 7 1 0 -0.472026 -1.503923 -1.235830 8 1 0 0.420897 -0.231096 -2.116137 9 6 0 0.414702 -0.873643 1.235591 10 1 0 0.420918 -0.230450 2.116212 11 1 0 -0.472042 -1.503527 1.236301 12 1 0 1.320585 -1.478816 1.207712 13 6 0 -0.879686 0.841764 -0.000132 14 1 0 -0.832461 1.470772 -0.898351 15 1 0 -0.832489 1.471027 0.897909 16 8 0 -1.939027 -0.053022 -0.000025 17 1 0 -2.782470 0.420908 0.000127 18 7 0 0.385586 -0.002167 0.000003 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5734028 2.7358119 2.7259085 ********************************************************************** 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 -- -19.34189 -14.64139 -10.46952 -10.41282 -10.40387 Alpha occ. eigenvalues -- -10.40386 -1.23886 -1.17384 -0.92216 -0.91705 Alpha occ. eigenvalues -- -0.90693 -0.79692 -0.73183 -0.69967 -0.69919 Alpha occ. eigenvalues -- -0.66102 -0.63920 -0.60272 -0.58960 -0.58422 Alpha occ. eigenvalues -- -0.57460 -0.57120 -0.57099 -0.54091 -0.46628 Alpha virt. eigenvalues -- -0.11993 -0.09179 -0.06443 -0.06433 -0.05991 Alpha virt. eigenvalues -- -0.04476 -0.02452 -0.01987 -0.01404 -0.00498 Alpha virt. eigenvalues -- -0.00467 0.00335 0.01531 0.02202 0.04011 Alpha virt. eigenvalues -- 0.05268 0.06476 0.29041 0.29934 0.30278 Alpha virt. eigenvalues -- 0.32441 0.33189 0.37565 0.42040 0.42701 Alpha virt. eigenvalues -- 0.47073 0.52043 0.55410 0.55676 0.57983 Alpha virt. eigenvalues -- 0.62192 0.62455 0.63978 0.67185 0.67428 Alpha virt. eigenvalues -- 0.69163 0.70030 0.71264 0.72179 0.72899 Alpha virt. eigenvalues -- 0.73568 0.74559 0.75321 0.78065 0.78476 Alpha virt. eigenvalues -- 0.84834 0.89321 1.00389 1.04521 1.13613 Alpha virt. eigenvalues -- 1.16078 1.24947 1.28006 1.29342 1.31149 Alpha virt. eigenvalues -- 1.31230 1.41965 1.44995 1.56041 1.62154 Alpha virt. eigenvalues -- 1.62394 1.63680 1.64524 1.65712 1.67053 Alpha virt. eigenvalues -- 1.68233 1.70871 1.76667 1.79020 1.82915 Alpha virt. eigenvalues -- 1.82931 1.84637 1.86854 1.86990 1.88236 Alpha virt. eigenvalues -- 1.91258 1.91983 1.92635 1.92947 1.93539 Alpha virt. eigenvalues -- 1.97072 2.09943 2.11727 2.15815 2.21488 Alpha virt. eigenvalues -- 2.23424 2.23955 2.35181 2.37440 2.40693 Alpha virt. eigenvalues -- 2.43394 2.45104 2.46872 2.46969 2.47492 Alpha virt. eigenvalues -- 2.49904 2.50755 2.54044 2.63360 2.67346 Alpha virt. eigenvalues -- 2.68969 2.70140 2.71337 2.74379 2.74611 Alpha virt. eigenvalues -- 2.75407 2.83452 2.98218 3.04609 3.05590 Alpha virt. eigenvalues -- 3.07431 3.21437 3.22077 3.23066 3.24389 Alpha virt. eigenvalues -- 3.24901 3.28046 3.31199 3.32484 3.83873 Alpha virt. eigenvalues -- 4.00485 4.32686 4.33581 4.34326 4.34532 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.919856 0.389000 0.392238 0.389000 -0.042129 -0.003228 2 H 0.389000 0.502755 -0.022780 -0.023731 0.004010 0.000021 3 H 0.392238 -0.022780 0.493765 -0.022780 -0.003015 0.003155 4 H 0.389000 -0.023731 -0.022780 0.502753 -0.003441 -0.000392 5 C -0.042129 0.004010 -0.003015 -0.003441 4.939499 0.390355 6 H -0.003228 0.000021 0.003155 -0.000392 0.390355 0.505811 7 H 0.003522 -0.000179 0.000018 0.000012 0.390759 -0.021765 8 H -0.002980 0.000014 -0.000422 0.003296 0.387622 -0.024496 9 C -0.042128 -0.003441 -0.003016 0.004010 -0.046388 -0.003538 10 H -0.002980 0.003296 -0.000422 0.000014 0.003830 0.000046 11 H 0.003522 0.000012 0.000018 -0.000179 -0.002389 -0.000407 12 H -0.003228 -0.000392 0.003154 0.000021 -0.003538 0.003266 13 C -0.041646 -0.003426 0.003578 -0.003426 -0.038961 0.003904 14 H -0.001167 -0.000774 -0.000104 0.004546 -0.007941 -0.000082 15 H -0.001168 0.004545 -0.000104 -0.000774 0.005102 -0.000136 16 O 0.002133 0.000007 -0.000078 0.000007 -0.002415 0.000195 17 H -0.000130 -0.000003 0.000004 -0.000003 0.000177 0.000000 18 N 0.240339 -0.028894 -0.028206 -0.028894 0.228410 -0.029382 7 8 9 10 11 12 1 C 0.003522 -0.002980 -0.042128 -0.002980 0.003522 -0.003228 2 H -0.000179 0.000014 -0.003441 0.003296 0.000012 -0.000392 3 H 0.000018 -0.000422 -0.003016 -0.000422 0.000018 0.003154 4 H 0.000012 0.003296 0.004010 0.000014 -0.000179 0.000021 5 C 0.390759 0.387622 -0.046388 0.003830 -0.002389 -0.003538 6 H -0.021765 -0.024496 -0.003538 0.000046 -0.000407 0.003266 7 H 0.467674 -0.021473 -0.002389 0.000030 0.002611 -0.000407 8 H -0.021473 0.510636 0.003830 -0.000202 0.000030 0.000046 9 C -0.002389 0.003830 4.939499 0.387622 0.390758 0.390355 10 H 0.000030 -0.000202 0.387622 0.510639 -0.021473 -0.024496 11 H 0.002611 0.000030 0.390758 -0.021473 0.467677 -0.021765 12 H -0.000407 0.000046 0.390355 -0.024496 -0.021765 0.505809 13 C -0.005758 -0.002213 -0.038958 -0.002214 -0.005758 0.003904 14 H -0.000192 0.004100 0.005102 -0.000080 0.000275 -0.000136 15 H 0.000275 -0.000080 -0.007941 0.004100 -0.000192 -0.000082 16 O 0.010292 -0.000690 -0.002414 -0.000690 0.010294 0.000195 17 H -0.000243 -0.000026 0.000177 -0.000026 -0.000243 0.000000 18 N -0.027520 -0.029483 0.228406 -0.029482 -0.027522 -0.029382 13 14 15 16 17 18 1 C -0.041646 -0.001167 -0.001168 0.002133 -0.000130 0.240339 2 H -0.003426 -0.000774 0.004545 0.000007 -0.000003 -0.028894 3 H 0.003578 -0.000104 -0.000104 -0.000078 0.000004 -0.028206 4 H -0.003426 0.004546 -0.000774 0.000007 -0.000003 -0.028894 5 C -0.038961 -0.007941 0.005102 -0.002415 0.000177 0.228410 6 H 0.003904 -0.000082 -0.000136 0.000195 0.000000 -0.029382 7 H -0.005758 -0.000192 0.000275 0.010292 -0.000243 -0.027520 8 H -0.002213 0.004100 -0.000080 -0.000690 -0.000026 -0.029483 9 C -0.038958 0.005102 -0.007941 -0.002414 0.000177 0.228406 10 H -0.002214 -0.000080 0.004100 -0.000690 -0.000026 -0.029482 11 H -0.005758 0.000275 -0.000192 0.010294 -0.000243 -0.027522 12 H 0.003904 -0.000136 -0.000082 0.000195 0.000000 -0.029382 13 C 4.703079 0.385497 0.385492 0.251843 -0.019185 0.221570 14 H 0.385497 0.577873 -0.046736 -0.035979 -0.002095 -0.036493 15 H 0.385492 -0.046736 0.577872 -0.035974 -0.002101 -0.036483 16 O 0.251843 -0.035979 -0.035974 8.082740 0.299671 -0.060061 17 H -0.019185 -0.002095 -0.002101 0.299671 0.356671 0.004694 18 N 0.221570 -0.036493 -0.036483 -0.060061 0.004694 6.878203 Mulliken charges: 1 1 C -0.198825 2 H 0.179959 3 H 0.184997 4 H 0.179960 5 C -0.199547 6 H 0.176673 7 H 0.204734 8 H 0.172490 9 C -0.199547 10 H 0.172487 11 H 0.204731 12 H 0.176674 13 C 0.202678 14 H 0.154385 15 H 0.154384 16 O -0.519075 17 H 0.362663 18 N -0.409820 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.346091 5 C 0.354350 9 C 0.354345 13 C 0.511447 16 O -0.156412 18 N -0.409820 Electronic spatial extent (au): = 601.2143 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8160 Y= 1.3514 Z= 0.0002 Tot= 1.5786 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.3898 YY= -30.3515 ZZ= -31.3129 XY= -3.2062 XZ= -0.0008 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.2950 YY= -1.6668 ZZ= -2.6282 XY= -3.2062 XZ= -0.0008 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -23.7950 YYY= 0.1126 ZZZ= 0.0006 XYY= -0.8882 XXY= 9.3874 XXZ= 0.0024 XZZ= 0.5615 YZZ= -1.1625 YYZ= -0.0003 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -234.4732 YYYY= -186.6345 ZZZZ= -177.3303 XXXY= -21.9661 XXXZ= -0.0076 YYYX= -0.4782 YYYZ= 0.0028 ZZZX= -0.0003 ZZZY= -0.0013 XXYY= -77.1479 XXZZ= -90.6031 YYZZ= -56.1543 XXYZ= -0.0005 YYXZ= -0.0004 ZZXY= -0.5375 N-N= 2.860246967946D+02 E-N=-1.234262143362D+03 KE= 2.866392112741D+02 1\1\GINC-CX1-29-15-3\FOpt\RB3LYP\6-31G(d,p)\C4H12N1O1(1+)\SCAN-USER-1\ 19-Nov-2014\0\\# opt=tight b3lyp/6-31g(d,p) geom=connectivity scf=conv er=9 integral=grid=ultrafine\\[N(CH3)3(CH2OH)]+ 6-31G Optimisation\\1, 1\C,-0.8543756809,1.3838073127,1.208969178\H,-1.2246905884,2.409444657 4,1.2002416992\H,-1.2204650161,0.8663205906,2.0954842891\H,0.236041753 9,1.3762838919,1.200366624\C,-0.858738575,-0.7620149751,-0.0127339069\ H,-1.248942668,-1.2651754554,0.8716899844\H,-1.2040028277,-1.251325639 8,-0.9207191223\H,0.2312900383,-0.746061384,0.0157533353\C,-2.87605688 74,0.6648106054,-0.0129072845\H,-3.2241131899,1.6979027244,0.015482816 6\H,-3.2223063971,0.1762191792,-0.9209044917\H,-3.220605012,0.12933581 19,0.871507081\C,-0.8513986481,1.3877133734,-1.2471063021\H,0.24398824 41,1.3811067205,-1.1780897935\H,-1.2225375477,2.4183398935,-1.17824211 53\O,-1.3465419961,0.6874728186,-2.3367578016\H,-1.0563288295,1.098081 3322,-3.1633066846\N,-1.3637757524,0.6634455926,-0.0117760549\\Version =ES64L-G09RevD.01\State=1-A\HF=-289.3932191\RMSD=8.636e-10\RMSF=9.861e -07\Dipole=0.3002605,0.4248522,0.3392516\Quadrupole=-1.6589643,-1.3641 592,3.0231235,0.417159,-1.4611319,-2.0669258\PG=C01 [X(C4H12N1O1)]\\@ THE IRISH PIG 'TWAS AN EVENING IN NOVEMBER, AS I VERY WELL REMEMBER I WAS STROLLING DOWN THE STREET IN DRUNKEN PRIDE, BUT MY KNEES WERE ALL A'FLUTTER SO I LANDED IN THE GUTTER, AND A PIG CAME UP AND LAY DOWN BY MY SIDE. YES, I LAY THERE IN THE GUTTER THINKING THOUGHTS I COULD NOT UTTER WHEN A COLLEEN PASSING BY DID SOFTLY SAY, 'YE CAN TELL A MAN THAT BOOZES BY THE COMPANY THAT HE CHOOSES.' - AT THAT, THE PIG GOT UP AND WALKED AWAY! -- THE ECONOMIST, AUGUST 23, 1986 Job cpu time: 0 days 0 hours 22 minutes 23.3 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 19 17:58:15 2014.