Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/70298/Gau-23603.inp -scrdir=/home/scan-user-1/run/70298/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 23604. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 25-Jan-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3700179.cx1b/rwf ----------------------------------------- # opt rb3lyp/6-31g(d,p) geom=connectivity ----------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,116=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,116=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Charge = 1 Multiplicity = 1 Symbolic Z-Matrix: C 0.41454 0.82844 1.28396 H 0.54061 1.87674 1.0076 H -0.54959 0.67656 1.76769 H 1.23947 0.49772 1.91562 C 0.36336 -1.48897 0.36861 H -0.56153 -1.6569 0.91875 H 0.38571 -2.07715 -0.55115 H 1.22871 -1.72528 0.98842 C 1.6362 0.29776 -0.84495 H 1.60784 -0.32116 -1.74378 H 1.62169 1.35674 -1.10911 H 2.52941 0.07044 -0.26129 C -0.87697 0.36018 -0.80418 H -0.78937 1.42998 -0.99906 H -0.82425 -0.21522 -1.73272 N 0.41206 -0.00999 0.00408 O -2.00111 0.10554 0.00836 H -2.52699 -0.67134 -0.31713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0914 estimate D2E/DX2 ! ! R2 R(1,3) 1.0893 estimate D2E/DX2 ! ! R3 R(1,4) 1.0904 estimate D2E/DX2 ! ! R4 R(1,16) 1.5301 estimate D2E/DX2 ! ! R5 R(5,6) 1.0892 estimate D2E/DX2 ! ! R6 R(5,7) 1.092 estimate D2E/DX2 ! ! R7 R(5,8) 1.0903 estimate D2E/DX2 ! ! R8 R(5,16) 1.524 estimate D2E/DX2 ! ! R9 R(9,10) 1.0917 estimate D2E/DX2 ! ! R10 R(9,11) 1.0915 estimate D2E/DX2 ! ! R11 R(9,12) 1.0909 estimate D2E/DX2 ! ! R12 R(9,16) 1.5212 estimate D2E/DX2 ! ! R13 R(13,14) 1.0909 estimate D2E/DX2 ! ! R14 R(13,15) 1.0936 estimate D2E/DX2 ! ! R15 R(13,16) 1.5659 estimate D2E/DX2 ! ! R16 R(13,17) 1.4102 estimate D2E/DX2 ! ! R17 R(17,18) 0.993 estimate D2E/DX2 ! ! A1 A(2,1,3) 110.4015 estimate D2E/DX2 ! ! A2 A(2,1,4) 110.5262 estimate D2E/DX2 ! ! A3 A(2,1,16) 108.343 estimate D2E/DX2 ! ! A4 A(3,1,4) 111.7201 estimate D2E/DX2 ! ! A5 A(3,1,16) 107.0748 estimate D2E/DX2 ! ! A6 A(4,1,16) 108.639 estimate D2E/DX2 ! ! A7 A(6,5,7) 111.0869 estimate D2E/DX2 ! ! A8 A(6,5,8) 110.6958 estimate D2E/DX2 ! ! A9 A(6,5,16) 107.3126 estimate D2E/DX2 ! ! A10 A(7,5,8) 110.2314 estimate D2E/DX2 ! ! A11 A(7,5,16) 108.6988 estimate D2E/DX2 ! ! A12 A(8,5,16) 108.7192 estimate D2E/DX2 ! ! A13 A(10,9,11) 110.514 estimate D2E/DX2 ! ! A14 A(10,9,12) 110.0983 estimate D2E/DX2 ! ! A15 A(10,9,16) 108.9005 estimate D2E/DX2 ! ! A16 A(11,9,12) 110.0304 estimate D2E/DX2 ! ! A17 A(11,9,16) 108.7022 estimate D2E/DX2 ! ! A18 A(12,9,16) 108.5485 estimate D2E/DX2 ! ! A19 A(14,13,15) 111.1252 estimate D2E/DX2 ! ! A20 A(14,13,16) 104.9471 estimate D2E/DX2 ! ! A21 A(14,13,17) 110.121 estimate D2E/DX2 ! ! A22 A(15,13,16) 105.9136 estimate D2E/DX2 ! ! A23 A(15,13,17) 115.6337 estimate D2E/DX2 ! ! A24 A(16,13,17) 108.428 estimate D2E/DX2 ! ! A25 A(1,16,5) 109.3752 estimate D2E/DX2 ! ! A26 A(1,16,9) 110.7752 estimate D2E/DX2 ! ! A27 A(1,16,13) 107.672 estimate D2E/DX2 ! ! A28 A(5,16,9) 110.8269 estimate D2E/DX2 ! ! A29 A(5,16,13) 109.061 estimate D2E/DX2 ! ! A30 A(9,16,13) 109.0584 estimate D2E/DX2 ! ! A31 A(13,17,18) 111.9967 estimate D2E/DX2 ! ! D1 D(2,1,16,5) 174.9501 estimate D2E/DX2 ! ! D2 D(2,1,16,9) 52.5036 estimate D2E/DX2 ! ! D3 D(2,1,16,13) -66.6666 estimate D2E/DX2 ! ! D4 D(3,1,16,5) -65.9698 estimate D2E/DX2 ! ! D5 D(3,1,16,9) 171.5836 estimate D2E/DX2 ! ! D6 D(3,1,16,13) 52.4134 estimate D2E/DX2 ! ! D7 D(4,1,16,5) 54.8387 estimate D2E/DX2 ! ! D8 D(4,1,16,9) -67.6079 estimate D2E/DX2 ! ! D9 D(4,1,16,13) 173.2219 estimate D2E/DX2 ! ! D10 D(6,5,16,1) 61.0914 estimate D2E/DX2 ! ! D11 D(6,5,16,9) -176.4929 estimate D2E/DX2 ! ! D12 D(6,5,16,13) -56.4226 estimate D2E/DX2 ! ! D13 D(7,5,16,1) -178.6863 estimate D2E/DX2 ! ! D14 D(7,5,16,9) -56.2706 estimate D2E/DX2 ! ! D15 D(7,5,16,13) 63.7997 estimate D2E/DX2 ! ! D16 D(8,5,16,1) -58.6757 estimate D2E/DX2 ! ! D17 D(8,5,16,9) 63.74 estimate D2E/DX2 ! ! D18 D(8,5,16,13) -176.1897 estimate D2E/DX2 ! ! D19 D(10,9,16,1) 179.5464 estimate D2E/DX2 ! ! D20 D(10,9,16,5) 57.9494 estimate D2E/DX2 ! ! D21 D(10,9,16,13) -62.1223 estimate D2E/DX2 ! ! D22 D(11,9,16,1) -59.9919 estimate D2E/DX2 ! ! D23 D(11,9,16,5) 178.4111 estimate D2E/DX2 ! ! D24 D(11,9,16,13) 58.3393 estimate D2E/DX2 ! ! D25 D(12,9,16,1) 59.6787 estimate D2E/DX2 ! ! D26 D(12,9,16,5) -61.9183 estimate D2E/DX2 ! ! D27 D(12,9,16,13) 178.0099 estimate D2E/DX2 ! ! D28 D(14,13,16,1) 59.562 estimate D2E/DX2 ! ! D29 D(14,13,16,5) 178.1471 estimate D2E/DX2 ! ! D30 D(14,13,16,9) -60.6981 estimate D2E/DX2 ! ! D31 D(15,13,16,1) 177.2081 estimate D2E/DX2 ! ! D32 D(15,13,16,5) -64.2068 estimate D2E/DX2 ! ! D33 D(15,13,16,9) 56.948 estimate D2E/DX2 ! ! D34 D(17,13,16,1) -58.0995 estimate D2E/DX2 ! ! D35 D(17,13,16,5) 60.4856 estimate D2E/DX2 ! ! D36 D(17,13,16,9) -178.3596 estimate D2E/DX2 ! ! D37 D(14,13,17,18) 135.6285 estimate D2E/DX2 ! ! D38 D(15,13,17,18) 8.6489 estimate D2E/DX2 ! ! D39 D(16,13,17,18) -110.0653 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 0.414540 0.828444 1.283958 2 1 0 0.540605 1.876741 1.007597 3 1 0 -0.549594 0.676559 1.767692 4 1 0 1.239473 0.497717 1.915620 5 6 0 0.363355 -1.488969 0.368614 6 1 0 -0.561525 -1.656901 0.918754 7 1 0 0.385713 -2.077150 -0.551153 8 1 0 1.228714 -1.725280 0.988421 9 6 0 1.636201 0.297760 -0.844946 10 1 0 1.607837 -0.321160 -1.743776 11 1 0 1.621689 1.356737 -1.109105 12 1 0 2.529407 0.070441 -0.261290 13 6 0 -0.876970 0.360181 -0.804179 14 1 0 -0.789367 1.429978 -0.999058 15 1 0 -0.824251 -0.215223 -1.732717 16 7 0 0.412060 -0.009993 0.004080 17 8 0 -2.001111 0.105543 0.008362 18 1 0 -2.526990 -0.671343 -0.317132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091419 0.000000 3 H 1.089322 1.790730 0.000000 4 H 1.090363 1.792939 1.804059 0.000000 5 C 2.492163 3.430411 2.735033 2.666033 0.000000 6 H 2.694998 3.702595 2.483118 2.979885 1.089155 7 H 3.436705 4.252875 3.719510 3.666581 1.091984 8 H 2.696614 3.667208 3.088442 2.408636 1.090344 9 C 2.511237 2.669350 3.427399 2.796087 2.507043 10 H 3.451481 3.679648 4.240325 3.767948 2.715641 11 H 2.731859 2.433017 3.667843 3.167486 3.444576 12 H 2.726724 2.971216 3.736896 2.566210 2.742320 13 C 2.499517 2.755359 2.611856 3.448993 2.516586 14 H 2.650169 2.448487 2.877505 3.671600 3.423382 15 H 3.424058 3.707892 3.622647 4.251776 2.729181 16 N 1.530056 2.140873 2.122842 2.143914 1.524017 17 O 2.825792 3.255140 2.351213 3.780584 2.874535 18 H 3.669530 4.202116 3.173866 4.531901 3.081048 6 7 8 9 10 6 H 0.000000 7 H 1.798470 0.000000 8 H 1.792898 1.790182 0.000000 9 C 3.429481 2.700043 2.760430 0.000000 10 H 3.685024 2.449375 3.095188 1.091678 0.000000 11 H 4.238001 3.691954 3.748716 1.091523 1.793973 12 H 3.732302 3.048211 2.545230 1.090938 1.788968 13 C 2.671446 2.756623 3.463592 2.514277 2.742505 14 H 3.641255 3.725772 4.240092 2.681240 3.060666 15 H 3.029482 2.515329 3.728207 2.665542 2.434419 16 N 2.120566 2.140588 2.139640 1.521209 2.140492 17 O 2.451006 3.282398 3.839817 3.741005 4.034423 18 H 2.522259 3.242668 4.113461 4.306960 4.388022 11 12 13 14 15 11 H 0.000000 12 H 1.788099 0.000000 13 C 2.707287 3.461514 0.000000 14 H 2.414677 3.661544 1.090925 0.000000 15 H 2.973646 3.673380 1.093642 1.801710 0.000000 16 N 2.137834 2.135427 1.565858 2.126788 2.141739 17 O 3.992355 4.538671 1.410233 2.058482 2.125852 18 H 4.685282 5.110823 2.005947 2.810677 2.260807 16 17 18 16 N 0.000000 17 O 2.415939 0.000000 18 H 3.029616 0.992999 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.414540 -0.828444 1.283958 2 1 0 -0.540605 -1.876741 1.007597 3 1 0 0.549594 -0.676559 1.767692 4 1 0 -1.239473 -0.497717 1.915620 5 6 0 -0.363355 1.488969 0.368614 6 1 0 0.561525 1.656901 0.918754 7 1 0 -0.385713 2.077150 -0.551153 8 1 0 -1.228714 1.725280 0.988421 9 6 0 -1.636201 -0.297760 -0.844946 10 1 0 -1.607837 0.321160 -1.743776 11 1 0 -1.621689 -1.356737 -1.109105 12 1 0 -2.529407 -0.070441 -0.261290 13 6 0 0.876970 -0.360181 -0.804179 14 1 0 0.789367 -1.429978 -0.999058 15 1 0 0.824251 0.215223 -1.732717 16 7 0 -0.412060 0.009993 0.004080 17 8 0 2.001111 -0.105543 0.008362 18 1 0 2.526990 0.671344 -0.317132 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4821799 2.6448839 2.6395113 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 282.5680596670 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 150 RedAO= T NBF= 150 NBsUse= 150 1.00D-06 NBFU= 150 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=66092092. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.392075119 A.U. after 13 cycles Convg = 0.3821D-08 -V/T = 2.0104 ********************************************************************** 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 -- -19.35140 -14.63647 -10.47272 -10.41336 -10.40971 Alpha occ. eigenvalues -- -10.40360 -1.22665 -1.16183 -0.91975 -0.91388 Alpha occ. eigenvalues -- -0.89970 -0.79944 -0.72406 -0.70134 -0.69104 Alpha occ. eigenvalues -- -0.66386 -0.63178 -0.60238 -0.59151 -0.57947 Alpha occ. eigenvalues -- -0.57671 -0.57243 -0.57053 -0.53007 -0.48300 Alpha virt. eigenvalues -- -0.12588 -0.10411 -0.07005 -0.06676 -0.06404 Alpha virt. eigenvalues -- -0.05207 -0.03115 -0.02664 -0.02180 -0.01446 Alpha virt. eigenvalues -- -0.00128 0.00357 0.01106 0.01987 0.03592 Alpha virt. eigenvalues -- 0.04728 0.06053 0.28979 0.29568 0.29806 Alpha virt. eigenvalues -- 0.31329 0.32061 0.36628 0.42191 0.42979 Alpha virt. eigenvalues -- 0.46289 0.53822 0.54879 0.56240 0.57785 Alpha virt. eigenvalues -- 0.59669 0.62019 0.64328 0.66176 0.66481 Alpha virt. eigenvalues -- 0.68300 0.69596 0.71112 0.71920 0.73269 Alpha virt. eigenvalues -- 0.74075 0.74507 0.75491 0.77608 0.78044 Alpha virt. eigenvalues -- 0.83983 0.90389 1.00456 1.03569 1.06522 Alpha virt. eigenvalues -- 1.18051 1.25065 1.25183 1.27338 1.30238 Alpha virt. eigenvalues -- 1.32396 1.41399 1.42919 1.55221 1.59014 Alpha virt. eigenvalues -- 1.59857 1.61847 1.62715 1.63684 1.66143 Alpha virt. eigenvalues -- 1.68157 1.69151 1.71307 1.80770 1.82261 Alpha virt. eigenvalues -- 1.83408 1.84553 1.85359 1.86432 1.88834 Alpha virt. eigenvalues -- 1.90038 1.90676 1.91058 1.91956 1.92590 Alpha virt. eigenvalues -- 2.03501 2.10817 2.12127 2.13768 2.20996 Alpha virt. eigenvalues -- 2.21948 2.22985 2.25847 2.36750 2.39763 Alpha virt. eigenvalues -- 2.40831 2.43814 2.44389 2.45612 2.46403 Alpha virt. eigenvalues -- 2.47565 2.49705 2.50676 2.62456 2.66578 Alpha virt. eigenvalues -- 2.67690 2.69363 2.72103 2.72762 2.73587 Alpha virt. eigenvalues -- 2.75044 2.78206 2.97688 3.03830 3.05480 Alpha virt. eigenvalues -- 3.06613 3.20776 3.21274 3.22305 3.23848 Alpha virt. eigenvalues -- 3.24334 3.26814 3.29947 3.32241 3.78039 Alpha virt. eigenvalues -- 3.96048 4.30301 4.32915 4.33536 4.34056 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.939360 0.388059 0.388403 0.390400 -0.043376 -0.002653 2 H 0.388059 0.507841 -0.021625 -0.023882 0.003592 0.000034 3 H 0.388403 -0.021625 0.468857 -0.021326 -0.002676 0.002883 4 H 0.390400 -0.023882 -0.021326 0.503420 -0.003128 -0.000492 5 C -0.043376 0.003592 -0.002676 -0.003128 4.938100 0.384857 6 H -0.002653 0.000034 0.002883 -0.000492 0.384857 0.497162 7 H 0.003657 -0.000187 0.000000 0.000059 0.387193 -0.023690 8 H -0.003355 0.000035 -0.000286 0.003474 0.391372 -0.021448 9 C -0.040357 -0.002487 0.003386 -0.002545 -0.038765 0.003846 10 H 0.003629 0.000050 -0.000168 -0.000038 -0.002918 0.000024 11 H -0.003236 0.003278 0.000013 -0.000265 0.003751 -0.000173 12 H -0.002001 -0.000483 0.000000 0.002686 -0.002934 -0.000060 13 C -0.038557 -0.001951 -0.006798 0.003370 -0.032823 -0.004122 14 H -0.004302 0.003533 -0.000327 -0.000040 0.004175 0.000332 15 H 0.003905 -0.000032 0.000414 -0.000150 -0.004830 0.000123 16 N 0.230424 -0.030049 -0.028687 -0.028572 0.223683 -0.033251 17 O -0.007961 -0.000130 0.013306 0.000084 -0.003681 0.014345 18 H 0.000255 -0.000003 -0.000372 -0.000007 0.001301 -0.000038 7 8 9 10 11 12 1 C 0.003657 -0.003355 -0.040357 0.003629 -0.003236 -0.002001 2 H -0.000187 0.000035 -0.002487 0.000050 0.003278 -0.000483 3 H 0.000000 -0.000286 0.003386 -0.000168 0.000013 0.000000 4 H 0.000059 0.003474 -0.002545 -0.000038 -0.000265 0.002686 5 C 0.387193 0.391372 -0.038765 -0.002918 0.003751 -0.002934 6 H -0.023690 -0.021448 0.003846 0.000024 -0.000173 -0.000060 7 H 0.514955 -0.023297 -0.002864 0.003261 0.000013 -0.000339 8 H -0.023297 0.494460 -0.002091 -0.000308 -0.000019 0.002613 9 C -0.002864 -0.002091 4.912804 0.388594 0.389242 0.390788 10 H 0.003261 -0.000308 0.388594 0.506560 -0.023699 -0.023167 11 H 0.000013 -0.000019 0.389242 -0.023699 0.502158 -0.023152 12 H -0.000339 0.002613 0.390788 -0.023167 -0.023152 0.495342 13 C -0.002013 0.003517 -0.033671 -0.003102 -0.002412 0.002736 14 H -0.000052 -0.000135 0.000031 -0.000366 0.004282 -0.000236 15 H 0.003363 -0.000053 0.000109 0.003726 -0.000651 -0.000070 16 N -0.029898 -0.028075 0.228987 -0.029212 -0.029442 -0.027017 17 O -0.000394 0.000240 0.001944 0.000019 0.000034 -0.000071 18 H -0.000042 -0.000009 -0.000080 -0.000011 0.000003 0.000003 13 14 15 16 17 18 1 C -0.038557 -0.004302 0.003905 0.230424 -0.007961 0.000255 2 H -0.001951 0.003533 -0.000032 -0.030049 -0.000130 -0.000003 3 H -0.006798 -0.000327 0.000414 -0.028687 0.013306 -0.000372 4 H 0.003370 -0.000040 -0.000150 -0.028572 0.000084 -0.000007 5 C -0.032823 0.004175 -0.004830 0.223683 -0.003681 0.001301 6 H -0.004122 0.000332 0.000123 -0.033251 0.014345 -0.000038 7 H -0.002013 -0.000052 0.003363 -0.029898 -0.000394 -0.000042 8 H 0.003517 -0.000135 -0.000053 -0.028075 0.000240 -0.000009 9 C -0.033671 0.000031 0.000109 0.228987 0.001944 -0.000080 10 H -0.003102 -0.000366 0.003726 -0.029212 0.000019 -0.000011 11 H -0.002412 0.004282 -0.000651 -0.029442 0.000034 0.000003 12 H 0.002736 -0.000236 -0.000070 -0.027017 -0.000071 0.000003 13 C 4.735983 0.400308 0.382559 0.175776 0.261655 -0.021564 14 H 0.400308 0.526845 -0.033677 -0.047336 -0.035280 0.004607 15 H 0.382559 -0.033677 0.548629 -0.036025 -0.022317 -0.010017 16 N 0.175776 -0.047336 -0.036025 6.958153 -0.058950 0.001173 17 O 0.261655 -0.035280 -0.022317 -0.058950 8.057496 0.285469 18 H -0.021564 0.004607 -0.010017 0.001173 0.285469 0.378605 Mulliken atomic charges: 1 1 C -0.202293 2 H 0.174407 3 H 0.205004 4 H 0.176953 5 C -0.202895 6 H 0.182320 7 H 0.170273 8 H 0.183363 9 C -0.196873 10 H 0.177125 11 H 0.180274 12 H 0.185362 13 C 0.181110 14 H 0.177638 15 H 0.164994 16 N -0.411681 17 O -0.505807 18 H 0.360726 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.354070 5 C 0.333061 9 C 0.345888 13 C 0.523742 16 N -0.411681 17 O -0.145081 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 615.3517 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3947 Y= 1.0895 Z= -1.1445 Tot= 2.1076 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.7759 YY= -30.0218 ZZ= -30.4139 XY= 3.5847 XZ= -2.2321 YZ= -0.2189 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6279 YY= -0.6179 ZZ= -1.0100 XY= 3.5847 XZ= -2.2321 YZ= -0.2189 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.8370 YYY= 1.2461 ZZZ= -0.2991 XYY= 2.0561 XXY= 9.8290 XXZ= -5.9608 XZZ= 0.0820 YZZ= -0.5351 YYZ= 0.0710 XYZ= -1.2539 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -297.5611 YYYY= -178.6703 ZZZZ= -183.2568 XXXY= 28.0711 XXXZ= -9.9465 YYYX= 2.7026 YYYZ= 1.7635 ZZZX= -2.0266 ZZZY= -4.7854 XXYY= -84.6192 XXZZ= -82.2692 YYZZ= -59.9362 XXYZ= 0.3488 YYXZ= -1.6091 ZZXY= 0.3719 N-N= 2.825680596670D+02 E-N=-1.227228647383D+03 KE= 2.864197556903D+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 0.000320972 -0.004992473 -0.008786601 2 1 0.000087281 -0.000642881 0.000403932 3 1 0.001679750 0.000423774 0.001546023 4 1 -0.000513937 0.000267692 -0.000227502 5 6 0.000789515 0.009583749 -0.002731301 6 1 0.001280182 -0.001277848 0.000222517 7 1 -0.000150428 0.000221421 0.000742726 8 1 -0.000339511 0.000024676 -0.000374632 9 6 -0.007666282 -0.002013041 0.005594971 10 1 0.000214736 0.000511956 0.000511918 11 1 0.000227950 -0.000731664 -0.000043134 12 1 -0.000464007 0.000149303 -0.000356342 13 6 -0.007337278 -0.008596703 0.017867783 14 1 -0.001450351 0.000569399 -0.000269999 15 1 -0.002678712 -0.000029247 0.000811904 16 7 -0.001691870 0.000032123 0.001235027 17 8 0.003289379 -0.011627999 -0.021468563 18 1 0.014402609 0.018127765 0.005321272 ------------------------------------------------------------------- Cartesian Forces: Max 0.021468563 RMS 0.005995982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.024582414 RMS 0.004291487 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 0.01556 Eigenvalues --- 0.04403 0.04758 0.05059 0.05435 0.05828 Eigenvalues --- 0.05880 0.05881 0.05908 0.06003 0.06057 Eigenvalues --- 0.06460 0.10627 0.13556 0.14289 0.14465 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22159 0.26346 0.29418 0.29983 0.30250 Eigenvalues --- 0.34395 0.34584 0.34619 0.34637 0.34649 Eigenvalues --- 0.34704 0.34706 0.34771 0.34773 0.34891 Eigenvalues --- 0.34910 0.43966 0.48941 RFO step: Lambda=-4.67610045D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03647089 RMS(Int)= 0.00070982 Iteration 2 RMS(Cart)= 0.00100428 RMS(Int)= 0.00011120 Iteration 3 RMS(Cart)= 0.00000097 RMS(Int)= 0.00011120 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06248 -0.00071 0.00000 -0.00202 -0.00202 2.06047 R2 2.05852 -0.00086 0.00000 -0.00242 -0.00242 2.05609 R3 2.06049 -0.00061 0.00000 -0.00172 -0.00172 2.05877 R4 2.89139 -0.00861 0.00000 -0.02882 -0.02882 2.86256 R5 2.05820 -0.00078 0.00000 -0.00220 -0.00220 2.05600 R6 2.06355 -0.00075 0.00000 -0.00214 -0.00214 2.06141 R7 2.06045 -0.00049 0.00000 -0.00138 -0.00138 2.05907 R8 2.87997 -0.00886 0.00000 -0.02911 -0.02911 2.85087 R9 2.06297 -0.00072 0.00000 -0.00205 -0.00205 2.06092 R10 2.06268 -0.00070 0.00000 -0.00200 -0.00200 2.06068 R11 2.06157 -0.00060 0.00000 -0.00171 -0.00171 2.05987 R12 2.87467 -0.00979 0.00000 -0.03188 -0.03188 2.84279 R13 2.06155 0.00049 0.00000 0.00139 0.00139 2.06294 R14 2.06668 -0.00080 0.00000 -0.00229 -0.00229 2.06439 R15 2.95904 -0.00666 0.00000 -0.02484 -0.02484 2.93420 R16 2.66495 -0.02458 0.00000 -0.05532 -0.05532 2.60963 R17 1.87650 -0.02355 0.00000 -0.04766 -0.04766 1.82883 A1 1.92687 -0.00069 0.00000 0.00079 0.00070 1.92757 A2 1.92905 -0.00025 0.00000 -0.00489 -0.00490 1.92414 A3 1.89094 0.00002 0.00000 0.00073 0.00068 1.89162 A4 1.94988 -0.00137 0.00000 -0.00973 -0.00971 1.94018 A5 1.86881 0.00285 0.00000 0.01894 0.01891 1.88771 A6 1.89611 -0.00043 0.00000 -0.00490 -0.00490 1.89121 A7 1.93883 -0.00079 0.00000 -0.00210 -0.00214 1.93669 A8 1.93201 -0.00095 0.00000 -0.00583 -0.00583 1.92618 A9 1.87296 0.00237 0.00000 0.01564 0.01562 1.88858 A10 1.92390 -0.00015 0.00000 -0.00351 -0.00352 1.92038 A11 1.89715 0.00001 0.00000 0.00008 0.00006 1.89721 A12 1.89751 -0.00040 0.00000 -0.00374 -0.00374 1.89377 A13 1.92883 -0.00030 0.00000 -0.00165 -0.00166 1.92718 A14 1.92158 -0.00014 0.00000 -0.00107 -0.00107 1.92051 A15 1.90067 0.00027 0.00000 0.00164 0.00164 1.90231 A16 1.92039 -0.00016 0.00000 -0.00094 -0.00094 1.91945 A17 1.89721 0.00039 0.00000 0.00249 0.00249 1.89970 A18 1.89453 -0.00005 0.00000 -0.00037 -0.00037 1.89416 A19 1.93950 0.00031 0.00000 -0.00239 -0.00270 1.93680 A20 1.83167 -0.00017 0.00000 0.00867 0.00867 1.84034 A21 1.92197 -0.00216 0.00000 -0.01156 -0.01193 1.91005 A22 1.84854 0.00030 0.00000 0.00955 0.00969 1.85823 A23 2.01819 -0.00382 0.00000 -0.02775 -0.02800 1.99019 A24 1.89243 0.00626 0.00000 0.02932 0.02931 1.92174 A25 1.90896 -0.00023 0.00000 0.00321 0.00278 1.91174 A26 1.93339 -0.00062 0.00000 -0.01332 -0.01326 1.92014 A27 1.87923 0.00151 0.00000 0.02183 0.02165 1.90088 A28 1.93429 -0.00032 0.00000 -0.01330 -0.01327 1.92103 A29 1.90347 0.00093 0.00000 0.01569 0.01545 1.91893 A30 1.90343 -0.00119 0.00000 -0.01267 -0.01250 1.89093 A31 1.95471 -0.00581 0.00000 -0.03526 -0.03526 1.91946 D1 3.05346 -0.00118 0.00000 0.00217 0.00214 3.05559 D2 0.91636 -0.00021 0.00000 0.02547 0.02542 0.94178 D3 -1.16355 0.00067 0.00000 0.03518 0.03520 -1.12835 D4 -1.15139 -0.00041 0.00000 0.01391 0.01393 -1.13746 D5 2.99470 0.00055 0.00000 0.03721 0.03722 3.03191 D6 0.91479 0.00143 0.00000 0.04692 0.04700 0.96178 D7 0.95712 -0.00064 0.00000 0.01047 0.01045 0.96756 D8 -1.17998 0.00032 0.00000 0.03377 0.03373 -1.14625 D9 3.02329 0.00120 0.00000 0.04348 0.04351 3.06681 D10 1.06625 0.00081 0.00000 -0.00681 -0.00683 1.05941 D11 -3.08038 -0.00034 0.00000 -0.03012 -0.03012 -3.11050 D12 -0.98476 -0.00142 0.00000 -0.04400 -0.04403 -1.02879 D13 -3.11866 0.00122 0.00000 -0.00030 -0.00030 -3.11896 D14 -0.98211 0.00008 0.00000 -0.02361 -0.02358 -1.00569 D15 1.11351 -0.00100 0.00000 -0.03749 -0.03749 1.07602 D16 -1.02408 0.00082 0.00000 -0.00668 -0.00669 -1.03077 D17 1.11247 -0.00033 0.00000 -0.03000 -0.02997 1.08250 D18 -3.07509 -0.00140 0.00000 -0.04387 -0.04388 -3.11897 D19 3.13368 -0.00060 0.00000 -0.01110 -0.01111 3.12257 D20 1.01141 0.00034 0.00000 0.00292 0.00293 1.01434 D21 -1.08424 0.00015 0.00000 -0.00013 -0.00014 -1.08438 D22 -1.04706 -0.00057 0.00000 -0.01065 -0.01065 -1.05771 D23 3.11386 0.00036 0.00000 0.00337 0.00338 3.11724 D24 1.01821 0.00018 0.00000 0.00032 0.00032 1.01853 D25 1.04159 -0.00056 0.00000 -0.01055 -0.01055 1.03103 D26 -1.08068 0.00037 0.00000 0.00347 0.00348 -1.07720 D27 3.10686 0.00018 0.00000 0.00042 0.00042 3.10727 D28 1.03955 -0.00057 0.00000 -0.01426 -0.01432 1.02524 D29 3.10925 0.00053 0.00000 0.01060 0.01078 3.12004 D30 -1.05938 -0.00002 0.00000 -0.00381 -0.00374 -1.06312 D31 3.09286 -0.00016 0.00000 -0.00866 -0.00884 3.08402 D32 -1.12062 0.00093 0.00000 0.01620 0.01626 -1.10436 D33 0.99393 0.00038 0.00000 0.00178 0.00173 0.99566 D34 -1.01403 -0.00096 0.00000 -0.01933 -0.01946 -1.03349 D35 1.05567 0.00014 0.00000 0.00553 0.00564 1.06131 D36 -3.11296 -0.00041 0.00000 -0.00888 -0.00889 -3.12185 D37 2.36716 -0.00231 0.00000 -0.02229 -0.02197 2.34520 D38 0.15095 0.00229 0.00000 0.01389 0.01346 0.16441 D39 -1.92100 -0.00020 0.00000 -0.00190 -0.00179 -1.92280 Item Value Threshold Converged? Maximum Force 0.024582 0.000450 NO RMS Force 0.004291 0.000300 NO Maximum Displacement 0.171293 0.001800 NO RMS Displacement 0.036126 0.001200 NO Predicted change in Energy=-2.415597D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.425130 0.820027 1.282528 2 1 0 0.532687 1.868165 1.001983 3 1 0 -0.511079 0.663114 1.814240 4 1 0 1.276584 0.501126 1.882728 5 6 0 0.368327 -1.477125 0.377728 6 1 0 -0.531048 -1.667919 0.959490 7 1 0 0.369997 -2.063720 -0.541978 8 1 0 1.256291 -1.704355 0.966921 9 6 0 1.602586 0.289694 -0.826964 10 1 0 1.573949 -0.331704 -1.722754 11 1 0 1.588726 1.346287 -1.096285 12 1 0 2.496709 0.065368 -0.245246 13 6 0 -0.875072 0.355684 -0.796921 14 1 0 -0.791920 1.425577 -0.997254 15 1 0 -0.826502 -0.220551 -1.723739 16 7 0 0.394728 -0.012429 0.017332 17 8 0 -2.007774 0.115740 -0.044290 18 1 0 -2.492532 -0.638897 -0.407776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090352 0.000000 3 H 1.088039 1.789234 0.000000 4 H 1.089454 1.788265 1.796293 0.000000 5 C 2.469575 3.407004 2.723517 2.646401 0.000000 6 H 2.684866 3.692862 2.482884 2.970633 1.087991 7 H 3.412896 4.227293 3.709944 3.644110 1.090851 8 H 2.676367 3.645235 3.073509 2.388151 1.089615 9 C 2.473380 2.642215 3.403377 2.737409 2.469074 10 H 3.417307 3.653470 4.224610 3.712349 2.679093 11 H 2.699936 2.406305 3.653363 3.112274 3.410828 12 H 2.682357 2.943305 3.693991 2.491358 2.701369 13 C 2.496047 2.739606 2.654273 3.439665 2.506997 14 H 2.654300 2.438732 2.926555 3.664371 3.415030 15 H 3.418629 3.693195 3.660280 4.236790 2.724474 16 N 1.514803 2.127253 2.122669 2.126290 1.508615 17 O 2.859281 3.258776 2.448233 3.827391 2.891570 18 H 3.674009 4.174294 3.249422 4.555469 3.082881 6 7 8 9 10 6 H 0.000000 7 H 1.795257 0.000000 8 H 1.787726 1.786459 0.000000 9 C 3.402360 2.671900 2.704472 0.000000 10 H 3.662092 2.417357 3.036351 1.090594 0.000000 11 H 4.219607 3.663428 3.697803 1.090466 1.791182 12 H 3.690932 3.023900 2.477883 1.090034 1.786668 13 C 2.701537 2.732895 3.449291 2.478719 2.706913 14 H 3.669689 3.705742 4.224882 2.655727 3.035082 15 H 3.062986 2.495083 3.712054 2.639133 2.403023 16 N 2.117869 2.126320 2.122881 1.504338 2.126123 17 O 2.523833 3.263670 3.871617 3.698316 3.980728 18 H 2.603022 3.200344 4.132634 4.219951 4.284834 11 12 13 14 15 11 H 0.000000 12 H 1.785904 0.000000 13 C 2.672305 3.428927 0.000000 14 H 2.384023 3.637412 1.091659 0.000000 15 H 2.946524 3.648482 1.092427 1.799643 0.000000 16 N 2.124119 2.119746 1.552711 2.122588 2.136831 17 O 3.944078 4.509245 1.380957 2.025368 2.080636 18 H 4.590388 5.041322 1.938247 2.738909 2.163892 16 17 18 16 N 0.000000 17 O 2.406708 0.000000 18 H 2.984871 0.967776 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.475700 -0.678469 1.349531 2 1 0 -0.559727 -1.752844 1.183618 3 1 0 0.434993 -0.448876 1.898851 4 1 0 -1.355609 -0.308108 1.874415 5 6 0 -0.404855 1.504467 0.196895 6 1 0 0.466518 1.772718 0.790591 7 1 0 -0.373271 1.985090 -0.781859 8 1 0 -1.319773 1.781945 0.719574 9 6 0 -1.566903 -0.404306 -0.853132 10 1 0 -1.506448 0.114029 -1.810769 11 1 0 -1.530024 -1.483946 -1.001908 12 1 0 -2.487620 -0.130641 -0.337806 13 6 0 0.907733 -0.427996 -0.712901 14 1 0 0.844868 -1.514692 -0.795729 15 1 0 0.892881 0.040812 -1.699509 16 7 0 -0.399860 0.008553 0.001615 17 8 0 2.004314 -0.088281 0.054657 18 1 0 2.496077 0.628721 -0.370392 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5409631 2.6734333 2.6688614 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.5822131836 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 150 RedAO= T NBF= 150 NBsUse= 150 1.00D-06 NBFU= 150 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=66092092. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.394452737 A.U. after 11 cycles Convg = 0.9015D-08 -V/T = 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000410241 -0.001532844 -0.003806848 2 1 -0.000309099 0.000264789 0.000686399 3 1 -0.000102460 0.000183457 0.000828375 4 1 -0.000019656 0.000294508 0.000577753 5 6 -0.000298307 0.003494413 -0.001086656 6 1 -0.000213778 -0.000886355 0.000352702 7 1 -0.000213667 -0.000695094 0.000319827 8 1 -0.000076368 -0.000721870 0.000020771 9 6 -0.001305349 -0.000304261 0.001158714 10 1 0.000646644 0.000292931 -0.000277382 11 1 0.000642259 -0.000060299 -0.000471167 12 1 0.000535645 0.000200844 -0.000599165 13 6 -0.002782686 0.000289800 0.005188231 14 1 0.002027938 0.000663193 -0.001076203 15 1 0.001231467 0.000228693 -0.000887047 16 7 -0.000729814 0.000013848 0.000188802 17 8 0.002040069 -0.002220072 -0.003566968 18 1 -0.000662597 0.000494319 0.002449862 ------------------------------------------------------------------- Cartesian Forces: Max 0.005188231 RMS 0.001435762 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004129852 RMS 0.000825794 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.38D-03 DEPred=-2.42D-03 R= 9.84D-01 SS= 1.41D+00 RLast= 1.81D-01 DXNew= 5.0454D-01 5.4246D-01 Trust test= 9.84D-01 RLast= 1.81D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.00232 0.01559 Eigenvalues --- 0.04617 0.04844 0.04929 0.05221 0.05809 Eigenvalues --- 0.05873 0.05879 0.05918 0.05922 0.05949 Eigenvalues --- 0.06338 0.11310 0.13681 0.14268 0.14516 Eigenvalues --- 0.15409 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.17085 Eigenvalues --- 0.22783 0.25165 0.28745 0.29852 0.30669 Eigenvalues --- 0.34418 0.34587 0.34618 0.34635 0.34647 Eigenvalues --- 0.34689 0.34714 0.34772 0.34782 0.34899 Eigenvalues --- 0.34953 0.42844 0.48395 RFO step: Lambda=-4.54477882D-04 EMin= 2.29686517D-03 Quartic linear search produced a step of -0.00489. Iteration 1 RMS(Cart)= 0.02019627 RMS(Int)= 0.00031053 Iteration 2 RMS(Cart)= 0.00031664 RMS(Int)= 0.00001880 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00001880 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06047 0.00004 0.00001 -0.00006 -0.00005 2.06042 R2 2.05609 0.00047 0.00001 0.00112 0.00113 2.05722 R3 2.05877 0.00022 0.00001 0.00047 0.00048 2.05925 R4 2.86256 -0.00188 0.00014 -0.00895 -0.00881 2.85376 R5 2.05600 0.00052 0.00001 0.00128 0.00129 2.05730 R6 2.06141 0.00011 0.00001 0.00011 0.00013 2.06153 R7 2.05907 0.00010 0.00001 0.00015 0.00016 2.05923 R8 2.85087 -0.00124 0.00014 -0.00671 -0.00657 2.84430 R9 2.06092 0.00004 0.00001 -0.00007 -0.00006 2.06087 R10 2.06068 0.00005 0.00001 -0.00004 -0.00003 2.06066 R11 2.05987 0.00008 0.00001 0.00008 0.00008 2.05995 R12 2.84279 0.00055 0.00016 -0.00108 -0.00092 2.84187 R13 2.06294 0.00100 -0.00001 0.00300 0.00299 2.06593 R14 2.06439 0.00069 0.00001 0.00177 0.00178 2.06617 R15 2.93420 -0.00275 0.00012 -0.01259 -0.01247 2.92173 R16 2.60963 -0.00144 0.00027 -0.00824 -0.00797 2.60166 R17 1.82883 -0.00097 0.00023 -0.00627 -0.00604 1.82280 A1 1.92757 -0.00075 0.00000 -0.00458 -0.00461 1.92296 A2 1.92414 -0.00058 0.00002 -0.00290 -0.00289 1.92125 A3 1.89162 0.00089 0.00000 0.00612 0.00610 1.89772 A4 1.94018 -0.00075 0.00005 -0.00664 -0.00659 1.93359 A5 1.88771 0.00067 -0.00009 0.00533 0.00522 1.89294 A6 1.89121 0.00061 0.00002 0.00334 0.00335 1.89457 A7 1.93669 -0.00087 0.00001 -0.00600 -0.00601 1.93068 A8 1.92618 -0.00076 0.00003 -0.00496 -0.00495 1.92122 A9 1.88858 0.00091 -0.00008 0.00700 0.00691 1.89549 A10 1.92038 -0.00073 0.00002 -0.00474 -0.00473 1.91565 A11 1.89721 0.00079 0.00000 0.00476 0.00475 1.90195 A12 1.89377 0.00076 0.00002 0.00455 0.00455 1.89832 A13 1.92718 -0.00083 0.00001 -0.00557 -0.00557 1.92161 A14 1.92051 -0.00082 0.00001 -0.00516 -0.00517 1.91533 A15 1.90231 0.00077 -0.00001 0.00478 0.00476 1.90707 A16 1.91945 -0.00081 0.00000 -0.00477 -0.00479 1.91467 A17 1.89970 0.00084 -0.00001 0.00542 0.00539 1.90509 A18 1.89416 0.00091 0.00000 0.00572 0.00570 1.89987 A19 1.93680 -0.00043 0.00001 -0.00783 -0.00794 1.92886 A20 1.84034 -0.00079 -0.00004 -0.00674 -0.00680 1.83354 A21 1.91005 0.00174 0.00006 0.01719 0.01724 1.92729 A22 1.85823 -0.00065 -0.00005 -0.00874 -0.00881 1.84942 A23 1.99019 0.00113 0.00014 0.00614 0.00625 1.99643 A24 1.92174 -0.00127 -0.00014 -0.00189 -0.00202 1.91972 A25 1.91174 0.00021 -0.00001 0.00097 0.00094 1.91268 A26 1.92014 0.00009 0.00006 0.00226 0.00232 1.92246 A27 1.90088 -0.00038 -0.00011 -0.00391 -0.00402 1.89686 A28 1.92103 0.00007 0.00006 0.00250 0.00257 1.92359 A29 1.91893 -0.00031 -0.00008 -0.00364 -0.00372 1.91520 A30 1.89093 0.00032 0.00006 0.00174 0.00181 1.89273 A31 1.91946 0.00413 0.00017 0.02240 0.02257 1.94203 D1 3.05559 0.00041 -0.00001 0.04248 0.04247 3.09806 D2 0.94178 0.00013 -0.00012 0.03732 0.03720 0.97898 D3 -1.12835 -0.00008 -0.00017 0.03623 0.03605 -1.09230 D4 -1.13746 0.00041 -0.00007 0.04351 0.04344 -1.09402 D5 3.03191 0.00013 -0.00018 0.03835 0.03817 3.07009 D6 0.96178 -0.00008 -0.00023 0.03725 0.03703 0.99881 D7 0.96756 0.00025 -0.00005 0.04055 0.04050 1.00806 D8 -1.14625 -0.00003 -0.00016 0.03540 0.03523 -1.11102 D9 3.06681 -0.00024 -0.00021 0.03430 0.03408 3.10089 D10 1.05941 -0.00031 0.00003 -0.03028 -0.03025 1.02917 D11 -3.11050 -0.00002 0.00015 -0.02527 -0.02512 -3.13562 D12 -1.02879 0.00022 0.00022 -0.02384 -0.02362 -1.05241 D13 -3.11896 -0.00036 0.00000 -0.03063 -0.03063 3.13360 D14 -1.00569 -0.00008 0.00012 -0.02562 -0.02550 -1.03119 D15 1.07602 0.00017 0.00018 -0.02419 -0.02400 1.05202 D16 -1.03077 -0.00035 0.00003 -0.03095 -0.03092 -1.06169 D17 1.08250 -0.00006 0.00015 -0.02594 -0.02579 1.05671 D18 -3.11897 0.00018 0.00021 -0.02450 -0.02429 3.13992 D19 3.12257 0.00020 0.00005 -0.00055 -0.00049 3.12207 D20 1.01434 -0.00016 -0.00001 -0.00481 -0.00483 1.00951 D21 -1.08438 -0.00002 0.00000 -0.00293 -0.00293 -1.08731 D22 -1.05771 0.00016 0.00005 -0.00120 -0.00115 -1.05886 D23 3.11724 -0.00020 -0.00002 -0.00546 -0.00548 3.11176 D24 1.01853 -0.00006 0.00000 -0.00358 -0.00359 1.01495 D25 1.03103 0.00020 0.00005 -0.00047 -0.00042 1.03062 D26 -1.07720 -0.00016 -0.00002 -0.00473 -0.00475 -1.08195 D27 3.10727 -0.00002 0.00000 -0.00285 -0.00285 3.10442 D28 1.02524 0.00084 0.00007 0.02598 0.02602 1.05126 D29 3.12004 0.00067 -0.00005 0.02255 0.02248 -3.14067 D30 -1.06312 0.00076 0.00002 0.02450 0.02449 -1.03863 D31 3.08402 -0.00034 0.00004 0.00968 0.00974 3.09376 D32 -1.10436 -0.00051 -0.00008 0.00625 0.00620 -1.09817 D33 0.99566 -0.00042 -0.00001 0.00820 0.00821 1.00387 D34 -1.03349 -0.00014 0.00010 0.01044 0.01054 -1.02295 D35 1.06131 -0.00030 -0.00003 0.00701 0.00700 1.06831 D36 -3.12185 -0.00021 0.00004 0.00896 0.00901 -3.11283 D37 2.34520 0.00122 0.00011 0.02996 0.03010 2.37530 D38 0.16441 -0.00043 -0.00007 0.02217 0.02206 0.18647 D39 -1.92280 0.00055 0.00001 0.03063 0.03065 -1.89214 Item Value Threshold Converged? Maximum Force 0.004130 0.000450 NO RMS Force 0.000826 0.000300 NO Maximum Displacement 0.091601 0.001800 NO RMS Displacement 0.020235 0.001200 NO Predicted change in Energy=-2.324994D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.414513 0.817073 1.277441 2 1 0 0.484214 1.870206 1.003822 3 1 0 -0.507132 0.631953 1.826465 4 1 0 1.282153 0.526009 1.868999 5 6 0 0.359370 -1.473491 0.371720 6 1 0 -0.528981 -1.663876 0.971551 7 1 0 0.336350 -2.062107 -0.546485 8 1 0 1.255285 -1.716249 0.942553 9 6 0 1.605398 0.290497 -0.822835 10 1 0 1.586117 -0.329286 -1.719956 11 1 0 1.597112 1.346056 -1.096352 12 1 0 2.500222 0.068589 -0.241186 13 6 0 -0.868139 0.357057 -0.798610 14 1 0 -0.764724 1.423610 -1.015279 15 1 0 -0.813138 -0.228314 -1.720443 16 7 0 0.393748 -0.011604 0.015144 17 8 0 -1.997572 0.127036 -0.045696 18 1 0 -2.485009 -0.639077 -0.371110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090327 0.000000 3 H 1.088635 1.786835 0.000000 4 H 1.089706 1.786646 1.792924 0.000000 5 C 2.463748 3.405209 2.701852 2.662964 0.000000 6 H 2.671865 3.676594 2.449936 2.980138 1.088674 7 H 3.409178 4.229468 3.687861 3.664350 1.090917 8 H 2.690124 3.668919 3.066182 2.426262 1.089700 9 C 2.471163 2.662556 3.405608 2.721383 2.468036 10 H 3.416312 3.670275 4.228803 3.701962 2.681272 11 H 2.704304 2.433928 3.671600 3.092731 3.411318 12 H 2.686380 2.976601 3.692796 2.479073 2.708674 13 C 2.483304 2.714266 2.664003 3.430517 2.495467 14 H 2.648594 2.415793 2.961179 3.648897 3.403020 15 H 3.404008 3.675395 3.662548 4.224138 2.702292 16 N 1.510143 2.127646 2.122884 2.124870 1.505138 17 O 2.836370 3.209266 2.445678 3.818617 2.879426 18 H 3.639412 4.123496 3.218206 4.535089 3.055901 6 7 8 9 10 6 H 0.000000 7 H 1.792155 0.000000 8 H 1.785270 1.783618 0.000000 9 C 3.405139 2.687303 2.695590 0.000000 10 H 3.674096 2.437544 3.020276 1.090564 0.000000 11 H 4.225658 3.675249 3.694820 1.090452 1.787673 12 H 3.694353 3.052117 2.477247 1.090078 1.783439 13 C 2.707890 2.714170 3.440810 2.474551 2.709856 14 H 3.679081 3.685425 4.215715 2.634095 3.015902 15 H 3.064052 2.462173 3.685630 2.631384 2.401378 16 N 2.120411 2.126801 2.123240 1.503852 2.129140 17 O 2.529608 3.238878 3.867223 3.689451 3.981733 18 H 2.584375 3.164781 4.108018 4.218956 4.299933 11 12 13 14 15 11 H 0.000000 12 H 1.782931 0.000000 13 C 2.672870 3.426338 0.000000 14 H 2.364498 3.618725 1.093241 0.000000 15 H 2.945749 3.640702 1.093371 1.796791 0.000000 16 N 2.127616 2.123528 1.546113 2.112739 2.125041 17 O 3.938481 4.502420 1.376738 2.034972 2.081810 18 H 4.596786 5.036884 1.946614 2.762067 2.187368 16 17 18 16 N 0.000000 17 O 2.396107 0.000000 18 H 2.971558 0.964582 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.453720 -0.600197 1.383751 2 1 0 -0.500948 -1.685077 1.285675 3 1 0 0.445682 -0.310856 1.924569 4 1 0 -1.345145 -0.231189 1.890361 5 6 0 -0.394474 1.510612 0.114487 6 1 0 0.469802 1.812918 0.703426 7 1 0 -0.346240 1.940343 -0.887064 8 1 0 -1.312837 1.828066 0.607719 9 6 0 -1.576118 -0.447845 -0.812532 10 1 0 -1.532741 0.016028 -1.798570 11 1 0 -1.545387 -1.533715 -0.907552 12 1 0 -2.493520 -0.149153 -0.305159 13 6 0 0.895652 -0.465513 -0.696599 14 1 0 0.812888 -1.554852 -0.737425 15 1 0 0.866088 -0.040967 -1.703747 16 7 0 -0.398520 0.009592 0.003301 17 8 0 1.994964 -0.094629 0.044593 18 1 0 2.484240 0.616001 -0.386722 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5572468 2.6905738 2.6854843 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 285.1759906696 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 150 RedAO= T NBF= 150 NBsUse= 150 1.00D-06 NBFU= 150 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=66092092. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.394643811 A.U. after 10 cycles Convg = 0.9453D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000377104 -0.000468762 -0.000207673 2 1 -0.000042834 0.000129133 0.000042818 3 1 0.000039966 0.000199660 -0.000042780 4 1 0.000116154 0.000042006 0.000270469 5 6 0.000389110 0.000510414 -0.000102298 6 1 -0.000018256 -0.000100588 0.000040585 7 1 0.000000569 -0.000229843 -0.000089416 8 1 0.000066882 -0.000203409 0.000214629 9 6 0.000154719 -0.000158610 0.000270495 10 1 -0.000045098 -0.000075648 -0.000138455 11 1 -0.000022869 0.000136119 -0.000018649 12 1 0.000063529 -0.000004815 0.000021286 13 6 -0.001282349 -0.000802734 0.000766715 14 1 -0.000502698 -0.000024390 -0.000098295 15 1 -0.000076835 0.000403915 -0.000767685 16 7 0.000545841 -0.000077709 0.000649376 17 8 0.001161654 0.002425532 -0.000422038 18 1 -0.000924587 -0.001700271 -0.000389084 ------------------------------------------------------------------- Cartesian Forces: Max 0.002425532 RMS 0.000565179 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001948091 RMS 0.000358911 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 -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.91D-04 DEPred=-2.32D-04 R= 8.22D-01 SS= 1.41D+00 RLast= 1.62D-01 DXNew= 8.4853D-01 4.8700D-01 Trust test= 8.22D-01 RLast= 1.62D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00231 0.00254 0.01459 Eigenvalues --- 0.04597 0.04845 0.04967 0.05382 0.05755 Eigenvalues --- 0.05815 0.05825 0.05863 0.05884 0.05902 Eigenvalues --- 0.06100 0.11673 0.13725 0.14216 0.14347 Eigenvalues --- 0.14579 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16046 0.16667 Eigenvalues --- 0.23033 0.28090 0.28763 0.29836 0.30795 Eigenvalues --- 0.34344 0.34587 0.34622 0.34639 0.34653 Eigenvalues --- 0.34692 0.34707 0.34772 0.34820 0.34905 Eigenvalues --- 0.34973 0.42079 0.51026 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.14778941D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.90206 0.09794 Iteration 1 RMS(Cart)= 0.00521617 RMS(Int)= 0.00001692 Iteration 2 RMS(Cart)= 0.00001824 RMS(Int)= 0.00000366 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000366 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06042 0.00011 0.00000 0.00026 0.00026 2.06068 R2 2.05722 -0.00009 -0.00011 -0.00001 -0.00012 2.05710 R3 2.05925 0.00023 -0.00005 0.00068 0.00063 2.05988 R4 2.85376 0.00001 0.00086 -0.00192 -0.00106 2.85270 R5 2.05730 0.00005 -0.00013 0.00039 0.00026 2.05756 R6 2.06153 0.00020 -0.00001 0.00054 0.00052 2.06206 R7 2.05923 0.00021 -0.00002 0.00057 0.00055 2.05979 R8 2.84430 0.00003 0.00064 -0.00140 -0.00076 2.84354 R9 2.06087 0.00016 0.00001 0.00038 0.00039 2.06125 R10 2.06066 0.00014 0.00000 0.00034 0.00034 2.06100 R11 2.05995 0.00007 -0.00001 0.00018 0.00017 2.06012 R12 2.84187 0.00003 0.00009 -0.00028 -0.00019 2.84167 R13 2.06593 -0.00005 -0.00029 0.00048 0.00019 2.06612 R14 2.06617 0.00043 -0.00017 0.00146 0.00128 2.06745 R15 2.92173 0.00188 0.00122 0.00373 0.00495 2.92668 R16 2.60166 -0.00076 0.00078 -0.00346 -0.00268 2.59898 R17 1.82280 0.00195 0.00059 0.00209 0.00268 1.82548 A1 1.92296 -0.00015 0.00045 -0.00249 -0.00203 1.92092 A2 1.92125 -0.00011 0.00028 -0.00097 -0.00068 1.92057 A3 1.89772 0.00003 -0.00060 0.00121 0.00062 1.89834 A4 1.93359 -0.00012 0.00065 -0.00162 -0.00098 1.93261 A5 1.89294 0.00009 -0.00051 0.00152 0.00101 1.89395 A6 1.89457 0.00027 -0.00033 0.00252 0.00219 1.89675 A7 1.93068 -0.00012 0.00059 -0.00202 -0.00143 1.92925 A8 1.92122 -0.00018 0.00049 -0.00231 -0.00182 1.91940 A9 1.89549 0.00005 -0.00068 0.00158 0.00091 1.89640 A10 1.91565 -0.00014 0.00046 -0.00140 -0.00094 1.91471 A11 1.90195 0.00016 -0.00046 0.00201 0.00155 1.90350 A12 1.89832 0.00024 -0.00045 0.00228 0.00184 1.90015 A13 1.92161 0.00002 0.00055 -0.00120 -0.00065 1.92095 A14 1.91533 0.00002 0.00051 -0.00081 -0.00031 1.91502 A15 1.90707 -0.00004 -0.00047 0.00075 0.00029 1.90736 A16 1.91467 0.00000 0.00047 -0.00095 -0.00047 1.91419 A17 1.90509 -0.00005 -0.00053 0.00077 0.00024 1.90533 A18 1.89987 0.00005 -0.00056 0.00149 0.00093 1.90080 A19 1.92886 -0.00029 0.00078 -0.00607 -0.00528 1.92358 A20 1.83354 0.00025 0.00067 0.00018 0.00085 1.83439 A21 1.92729 -0.00069 -0.00169 -0.00247 -0.00416 1.92313 A22 1.84942 0.00010 0.00086 0.00142 0.00227 1.85169 A23 1.99643 -0.00012 -0.00061 0.00289 0.00226 1.99869 A24 1.91972 0.00084 0.00020 0.00414 0.00433 1.92404 A25 1.91268 -0.00004 -0.00009 -0.00033 -0.00042 1.91226 A26 1.92246 -0.00011 -0.00023 -0.00153 -0.00176 1.92070 A27 1.89686 0.00014 0.00039 0.00172 0.00212 1.89898 A28 1.92359 -0.00009 -0.00025 -0.00159 -0.00184 1.92175 A29 1.91520 0.00008 0.00036 0.00113 0.00149 1.91670 A30 1.89273 0.00001 -0.00018 0.00066 0.00049 1.89322 A31 1.94203 0.00024 -0.00221 0.00571 0.00350 1.94553 D1 3.09806 -0.00010 -0.00416 -0.00376 -0.00792 3.09014 D2 0.97898 0.00010 -0.00364 -0.00059 -0.00423 0.97474 D3 -1.09230 0.00007 -0.00353 -0.00154 -0.00507 -1.09737 D4 -1.09402 -0.00021 -0.00425 -0.00517 -0.00942 -1.10344 D5 3.07009 -0.00001 -0.00374 -0.00200 -0.00574 3.06435 D6 0.99881 -0.00004 -0.00363 -0.00295 -0.00657 0.99224 D7 1.00806 -0.00014 -0.00397 -0.00476 -0.00873 0.99933 D8 -1.11102 0.00005 -0.00345 -0.00159 -0.00504 -1.11606 D9 3.10089 0.00002 -0.00334 -0.00254 -0.00588 3.09501 D10 1.02917 0.00015 0.00296 0.00464 0.00760 1.03677 D11 -3.13562 -0.00006 0.00246 0.00150 0.00396 -3.13166 D12 -1.05241 -0.00005 0.00231 0.00204 0.00435 -1.04806 D13 3.13360 0.00014 0.00300 0.00433 0.00733 3.14093 D14 -1.03119 -0.00007 0.00250 0.00120 0.00369 -1.02750 D15 1.05202 -0.00007 0.00235 0.00174 0.00409 1.05611 D16 -1.06169 0.00020 0.00303 0.00517 0.00820 -1.05349 D17 1.05671 -0.00001 0.00253 0.00203 0.00456 1.06127 D18 3.13992 -0.00001 0.00238 0.00257 0.00495 -3.13831 D19 3.12207 -0.00007 0.00005 0.00164 0.00169 3.12376 D20 1.00951 0.00010 0.00047 0.00407 0.00455 1.01406 D21 -1.08731 0.00005 0.00029 0.00324 0.00352 -1.08379 D22 -1.05886 -0.00010 0.00011 0.00110 0.00121 -1.05765 D23 3.11176 0.00007 0.00054 0.00353 0.00407 3.11583 D24 1.01495 0.00002 0.00035 0.00269 0.00305 1.01799 D25 1.03062 -0.00009 0.00004 0.00129 0.00133 1.03195 D26 -1.08195 0.00008 0.00046 0.00373 0.00419 -1.07776 D27 3.10442 0.00002 0.00028 0.00289 0.00317 3.10759 D28 1.05126 -0.00009 -0.00255 -0.00454 -0.00709 1.04417 D29 -3.14067 0.00000 -0.00220 -0.00322 -0.00542 3.13709 D30 -1.03863 -0.00005 -0.00240 -0.00408 -0.00647 -1.04511 D31 3.09376 -0.00026 -0.00095 -0.01070 -0.01166 3.08210 D32 -1.09817 -0.00017 -0.00061 -0.00938 -0.00999 -1.10816 D33 1.00387 -0.00022 -0.00080 -0.01023 -0.01105 0.99283 D34 -1.02295 0.00015 -0.00103 -0.00383 -0.00486 -1.02780 D35 1.06831 0.00024 -0.00069 -0.00251 -0.00319 1.06512 D36 -3.11283 0.00019 -0.00088 -0.00337 -0.00425 -3.11708 D37 2.37530 -0.00032 -0.00295 0.01180 0.00886 2.38416 D38 0.18647 0.00073 -0.00216 0.01975 0.01760 0.20407 D39 -1.89214 0.00008 -0.00300 0.01301 0.01000 -1.88215 Item Value Threshold Converged? Maximum Force 0.001948 0.000450 NO RMS Force 0.000359 0.000300 NO Maximum Displacement 0.017962 0.001800 NO RMS Displacement 0.005214 0.001200 NO Predicted change in Energy=-2.673305D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.417822 0.817275 1.277361 2 1 0 0.493718 1.870186 1.003978 3 1 0 -0.505416 0.639566 1.826031 4 1 0 1.282708 0.522380 1.871665 5 6 0 0.361148 -1.472735 0.373471 6 1 0 -0.528640 -1.665952 0.970511 7 1 0 0.342585 -2.063761 -0.543616 8 1 0 1.255049 -1.714448 0.948446 9 6 0 1.604365 0.289398 -0.822619 10 1 0 1.583071 -0.328603 -1.721172 11 1 0 1.598266 1.345533 -1.094688 12 1 0 2.499861 0.064894 -0.242834 13 6 0 -0.871632 0.357334 -0.798771 14 1 0 -0.772260 1.425237 -1.011155 15 1 0 -0.813666 -0.219582 -1.726538 16 7 0 0.392868 -0.011457 0.015846 17 8 0 -2.003067 0.125200 -0.052129 18 1 0 -2.486994 -0.646383 -0.374046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090467 0.000000 3 H 1.088571 1.785627 0.000000 4 H 1.090040 1.786607 1.792541 0.000000 5 C 2.462595 3.404443 2.706045 2.659764 0.000000 6 H 2.675139 3.681115 2.459242 2.980245 1.088813 7 H 3.409104 4.230110 3.693551 3.661359 1.091195 8 H 2.686775 3.665012 3.067700 2.420021 1.089992 9 C 2.469100 2.658737 3.404283 2.723401 2.466036 10 H 3.414974 3.667124 4.228686 3.704440 2.681355 11 H 2.701689 2.428926 3.668033 3.094577 3.410071 12 H 2.685509 2.972915 3.693527 2.482310 2.705222 13 C 2.486878 2.720809 2.665212 3.435062 2.498609 14 H 2.650136 2.421041 2.956029 3.653587 3.405883 15 H 3.408086 3.678600 3.667956 4.229936 2.713045 16 N 1.509583 2.127711 2.123091 2.126232 1.504737 17 O 2.847317 3.224015 2.456627 3.828192 2.885141 18 H 3.647931 4.137235 3.228104 4.540912 3.058357 6 7 8 9 10 6 H 0.000000 7 H 1.791610 0.000000 8 H 1.784485 1.783497 0.000000 9 C 3.404177 2.684640 2.697053 0.000000 10 H 3.673280 2.436436 3.025728 1.090769 0.000000 11 H 4.225851 3.674738 3.695359 1.090632 1.787580 12 H 3.693218 3.045568 2.476846 1.090167 1.783487 13 C 2.709555 2.720502 3.444971 2.477044 2.710517 14 H 3.679919 3.692504 4.219911 2.640838 3.021202 15 H 3.073646 2.477341 3.697262 2.631161 2.399221 16 N 2.120829 2.127787 2.124448 1.503749 2.129412 17 O 2.535341 3.245796 3.873084 3.692449 3.981460 18 H 2.585054 3.169264 4.110066 4.220915 4.298972 11 12 13 14 15 11 H 0.000000 12 H 1.782853 0.000000 13 C 2.676658 3.429512 0.000000 14 H 2.373336 3.625966 1.093343 0.000000 15 H 2.943847 3.641671 1.094050 1.794135 0.000000 16 N 2.127837 2.124185 1.548732 2.115738 2.129541 17 O 3.942809 4.507368 1.375320 2.030939 2.082593 18 H 4.601782 5.039033 1.948649 2.763662 2.193494 16 17 18 16 N 0.000000 17 O 2.400792 0.000000 18 H 2.974686 0.966000 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.464011 -0.442214 1.440683 2 1 0 -0.516159 -1.531171 1.464582 3 1 0 0.434271 -0.100101 1.951600 4 1 0 -1.355530 -0.015380 1.900244 5 6 0 -0.398810 1.513072 -0.054971 6 1 0 0.463924 1.882595 0.496984 7 1 0 -0.350634 1.830397 -1.097895 8 1 0 -1.317902 1.882821 0.399604 9 6 0 -1.571691 -0.537050 -0.763972 10 1 0 -1.521854 -0.188650 -1.796402 11 1 0 -1.541929 -1.626892 -0.735035 12 1 0 -2.492360 -0.182566 -0.300104 13 6 0 0.901999 -0.539815 -0.635142 14 1 0 0.824131 -1.627001 -0.549339 15 1 0 0.874313 -0.240714 -1.687149 16 7 0 -0.398510 0.009404 0.001728 17 8 0 1.999700 -0.086409 0.058385 18 1 0 2.486788 0.578151 -0.445858 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5565962 2.6841344 2.6784209 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 285.0117137053 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 150 RedAO= T NBF= 150 NBsUse= 150 1.00D-06 NBFU= 150 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=66092092. SCF Done: E(RB3LYP) = -289.394674928 A.U. after 10 cycles Convg = 0.3838D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000062023 0.000013006 -0.000007604 2 1 0.000017860 0.000067324 -0.000002020 3 1 -0.000087536 -0.000071640 -0.000003151 4 1 -0.000022171 0.000001202 0.000004154 5 6 -0.000008433 -0.000214361 -0.000029177 6 1 -0.000041759 0.000101157 0.000038041 7 1 0.000007718 0.000092189 -0.000086880 8 1 -0.000000819 0.000038894 0.000051590 9 6 0.000155178 0.000019692 -0.000244398 10 1 -0.000056576 -0.000071700 -0.000008749 11 1 -0.000047111 0.000079052 0.000002499 12 1 -0.000078709 0.000006658 0.000067345 13 6 -0.000882621 -0.000111399 -0.000301917 14 1 0.000023089 -0.000027596 0.000258303 15 1 0.000103455 0.000058674 -0.000046534 16 7 0.000674535 -0.000327071 0.000420419 17 8 0.000279726 0.001040442 -0.000071226 18 1 0.000026197 -0.000694522 -0.000040695 ------------------------------------------------------------------- Cartesian Forces: Max 0.001040442 RMS 0.000257152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000554823 RMS 0.000120961 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 Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.11D-05 DEPred=-2.67D-05 R= 1.16D+00 SS= 1.41D+00 RLast= 4.45D-02 DXNew= 8.4853D-01 1.3346D-01 Trust test= 1.16D+00 RLast= 4.45D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00229 0.00230 0.00235 0.00255 0.00946 Eigenvalues --- 0.04682 0.04876 0.04977 0.05453 0.05758 Eigenvalues --- 0.05807 0.05808 0.05841 0.05867 0.05899 Eigenvalues --- 0.06503 0.12636 0.13601 0.14278 0.14527 Eigenvalues --- 0.15641 0.15960 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16349 0.17691 Eigenvalues --- 0.23243 0.26891 0.28157 0.29826 0.30786 Eigenvalues --- 0.34321 0.34563 0.34610 0.34634 0.34648 Eigenvalues --- 0.34697 0.34727 0.34768 0.34794 0.34905 Eigenvalues --- 0.35141 0.41125 0.48667 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-4.04643984D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.23675 -0.21570 -0.02105 Iteration 1 RMS(Cart)= 0.00414941 RMS(Int)= 0.00004448 Iteration 2 RMS(Cart)= 0.00004519 RMS(Int)= 0.00000154 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000154 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06068 0.00007 0.00006 0.00028 0.00034 2.06103 R2 2.05710 0.00008 0.00000 0.00028 0.00027 2.05738 R3 2.05988 -0.00002 0.00016 0.00006 0.00022 2.06010 R4 2.85270 -0.00001 -0.00044 -0.00073 -0.00116 2.85153 R5 2.05756 0.00004 0.00009 0.00020 0.00029 2.05785 R6 2.06206 0.00002 0.00013 0.00016 0.00028 2.06234 R7 2.05979 0.00002 0.00013 0.00017 0.00030 2.06009 R8 2.84354 -0.00002 -0.00032 -0.00068 -0.00100 2.84254 R9 2.06125 0.00005 0.00009 0.00024 0.00033 2.06158 R10 2.06100 0.00008 0.00008 0.00032 0.00040 2.06139 R11 2.06012 -0.00003 0.00004 -0.00009 -0.00005 2.06007 R12 2.84167 0.00009 -0.00007 0.00002 -0.00004 2.84163 R13 2.06612 -0.00008 0.00011 -0.00014 -0.00003 2.06609 R14 2.06745 0.00001 0.00034 0.00033 0.00067 2.06813 R15 2.92668 0.00054 0.00091 0.00286 0.00377 2.93045 R16 2.59898 -0.00037 -0.00080 -0.00224 -0.00304 2.59594 R17 1.82548 0.00055 0.00051 0.00133 0.00184 1.82731 A1 1.92092 0.00004 -0.00058 -0.00022 -0.00080 1.92012 A2 1.92057 -0.00001 -0.00022 -0.00017 -0.00040 1.92017 A3 1.89834 0.00004 0.00027 0.00067 0.00095 1.89929 A4 1.93261 0.00003 -0.00037 -0.00045 -0.00083 1.93178 A5 1.89395 -0.00012 0.00035 -0.00047 -0.00012 1.89383 A6 1.89675 0.00003 0.00059 0.00067 0.00126 1.89801 A7 1.92925 0.00013 -0.00046 0.00048 0.00001 1.92926 A8 1.91940 0.00005 -0.00054 -0.00038 -0.00091 1.91849 A9 1.89640 -0.00013 0.00036 -0.00063 -0.00027 1.89613 A10 1.91471 0.00009 -0.00032 0.00062 0.00030 1.91501 A11 1.90350 -0.00014 0.00047 -0.00056 -0.00009 1.90341 A12 1.90015 0.00000 0.00053 0.00045 0.00098 1.90113 A13 1.92095 0.00007 -0.00027 0.00033 0.00006 1.92101 A14 1.91502 0.00009 -0.00018 0.00042 0.00024 1.91526 A15 1.90736 -0.00008 0.00017 -0.00040 -0.00023 1.90712 A16 1.91419 0.00007 -0.00021 0.00024 0.00002 1.91421 A17 1.90533 -0.00004 0.00017 -0.00002 0.00015 1.90548 A18 1.90080 -0.00011 0.00034 -0.00058 -0.00024 1.90056 A19 1.92358 0.00007 -0.00142 -0.00018 -0.00159 1.92198 A20 1.83439 -0.00002 0.00006 -0.00078 -0.00072 1.83367 A21 1.92313 -0.00007 -0.00062 -0.00186 -0.00248 1.92065 A22 1.85169 -0.00013 0.00035 -0.00056 -0.00022 1.85147 A23 1.99869 0.00017 0.00067 0.00257 0.00323 2.00193 A24 1.92404 -0.00004 0.00098 0.00059 0.00157 1.92561 A25 1.91226 -0.00001 -0.00008 0.00023 0.00015 1.91241 A26 1.92070 0.00011 -0.00037 0.00134 0.00098 1.92167 A27 1.89898 -0.00009 0.00042 -0.00105 -0.00063 1.89835 A28 1.92175 0.00000 -0.00038 0.00032 -0.00007 1.92168 A29 1.91670 0.00003 0.00028 -0.00021 0.00007 1.91677 A30 1.89322 -0.00004 0.00015 -0.00066 -0.00051 1.89271 A31 1.94553 -0.00025 0.00130 -0.00088 0.00043 1.94596 D1 3.09014 0.00003 -0.00098 0.00058 -0.00040 3.08974 D2 0.97474 -0.00003 -0.00022 -0.00082 -0.00104 0.97370 D3 -1.09737 0.00001 -0.00044 -0.00017 -0.00061 -1.09798 D4 -1.10344 0.00003 -0.00132 0.00043 -0.00089 -1.10433 D5 3.06435 -0.00003 -0.00055 -0.00097 -0.00153 3.06282 D6 0.99224 0.00001 -0.00078 -0.00032 -0.00110 0.99114 D7 0.99933 0.00001 -0.00121 0.00000 -0.00122 0.99812 D8 -1.11606 -0.00005 -0.00045 -0.00140 -0.00185 -1.11792 D9 3.09501 -0.00001 -0.00067 -0.00075 -0.00143 3.09359 D10 1.03677 -0.00008 0.00116 0.00118 0.00234 1.03911 D11 -3.13166 0.00006 0.00041 0.00320 0.00361 -3.12805 D12 -1.04806 0.00002 0.00053 0.00245 0.00298 -1.04507 D13 3.14093 -0.00008 0.00109 0.00105 0.00214 -3.14012 D14 -1.02750 0.00005 0.00034 0.00307 0.00341 -1.02409 D15 1.05611 0.00001 0.00046 0.00232 0.00278 1.05889 D16 -1.05349 -0.00005 0.00129 0.00174 0.00303 -1.05046 D17 1.06127 0.00008 0.00054 0.00376 0.00430 1.06557 D18 -3.13831 0.00004 0.00066 0.00301 0.00367 -3.13464 D19 3.12376 0.00002 0.00039 -0.00553 -0.00515 3.11862 D20 1.01406 -0.00004 0.00097 -0.00690 -0.00592 1.00813 D21 -1.08379 -0.00004 0.00077 -0.00642 -0.00565 -1.08944 D22 -1.05765 0.00004 0.00026 -0.00539 -0.00512 -1.06277 D23 3.11583 -0.00002 0.00085 -0.00675 -0.00590 3.10993 D24 1.01799 -0.00003 0.00065 -0.00628 -0.00563 1.01236 D25 1.03195 0.00003 0.00031 -0.00546 -0.00515 1.02680 D26 -1.07776 -0.00003 0.00089 -0.00682 -0.00593 -1.08368 D27 3.10759 -0.00004 0.00069 -0.00635 -0.00566 3.10193 D28 1.04417 0.00000 -0.00113 0.00113 0.00000 1.04417 D29 3.13709 -0.00005 -0.00081 0.00065 -0.00016 3.13693 D30 -1.04511 -0.00007 -0.00102 0.00050 -0.00051 -1.04562 D31 3.08210 0.00001 -0.00255 0.00032 -0.00224 3.07987 D32 -1.10816 -0.00003 -0.00223 -0.00016 -0.00240 -1.11055 D33 0.99283 -0.00005 -0.00244 -0.00031 -0.00275 0.99008 D34 -1.02780 0.00011 -0.00093 0.00346 0.00254 -1.02527 D35 1.06512 0.00006 -0.00061 0.00298 0.00238 1.06750 D36 -3.11708 0.00005 -0.00082 0.00284 0.00202 -3.11506 D37 2.38416 0.00031 0.00273 0.02163 0.02436 2.40852 D38 0.20407 0.00014 0.00463 0.02140 0.02603 0.23010 D39 -1.88215 0.00022 0.00301 0.01994 0.02295 -1.85920 Item Value Threshold Converged? Maximum Force 0.000555 0.000450 NO RMS Force 0.000121 0.000300 YES Maximum Displacement 0.020510 0.001800 NO RMS Displacement 0.004159 0.001200 NO Predicted change in Energy=-1.177160D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.417572 0.816249 1.277169 2 1 0 0.494461 1.869653 1.005246 3 1 0 -0.506659 0.639236 1.824678 4 1 0 1.281002 0.520806 1.873532 5 6 0 0.360675 -1.472559 0.372436 6 1 0 -0.531033 -1.666001 0.966815 7 1 0 0.344716 -2.063101 -0.545192 8 1 0 1.252384 -1.715306 0.950676 9 6 0 1.604407 0.288849 -0.823141 10 1 0 1.585063 -0.333177 -1.719169 11 1 0 1.595912 1.343999 -1.099767 12 1 0 2.499933 0.069030 -0.241663 13 6 0 -0.872697 0.358910 -0.799717 14 1 0 -0.772091 1.426922 -1.010892 15 1 0 -0.813523 -0.215854 -1.729162 16 7 0 0.393166 -0.011601 0.015801 17 8 0 -2.004073 0.130777 -0.054714 18 1 0 -2.479429 -0.652749 -0.363193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090648 0.000000 3 H 1.088716 1.785395 0.000000 4 H 1.090158 1.786604 1.792245 0.000000 5 C 2.461793 3.404222 2.705727 2.659660 0.000000 6 H 2.675395 3.681571 2.459805 2.981229 1.088967 7 H 3.408367 4.229992 3.693745 3.661069 1.091345 8 H 2.685569 3.664608 3.066265 2.419231 1.090152 9 C 2.469419 2.659684 3.404455 2.725883 2.465529 10 H 3.415005 3.669375 4.228445 3.705299 2.678083 11 H 2.704964 2.433226 3.670133 3.101181 3.409720 12 H 2.683545 2.969670 3.692492 2.482729 2.707405 13 C 2.487451 2.722014 2.664586 3.436697 2.499886 14 H 2.650178 2.421772 2.954888 3.654605 3.406427 15 H 3.408645 3.679287 3.668123 4.231915 2.715652 16 N 1.508967 2.127999 2.122572 2.126705 1.504209 17 O 2.847482 3.223334 2.456196 3.829095 2.888803 18 H 3.638868 4.132694 3.216804 4.530012 3.046216 6 7 8 9 10 6 H 0.000000 7 H 1.791868 0.000000 8 H 1.784172 1.783940 0.000000 9 C 3.403746 2.682488 2.699441 0.000000 10 H 3.669985 2.430909 3.024736 1.090943 0.000000 11 H 4.225489 3.671699 3.698875 1.090842 1.787931 12 H 3.695607 3.046814 2.482318 1.090140 1.783756 13 C 2.708807 2.722685 3.447059 2.478206 2.713846 14 H 3.679077 3.693832 4.221356 2.641629 3.025852 15 H 3.074251 2.481053 3.701062 2.630966 2.401474 16 N 2.120286 2.127372 2.124819 1.503728 2.129354 17 O 2.538067 3.251228 3.875996 3.692776 3.983411 18 H 2.567459 3.161964 4.096548 4.216145 4.296614 11 12 13 14 15 11 H 0.000000 12 H 1.783015 0.000000 13 C 2.674782 3.430757 0.000000 14 H 2.371120 3.625152 1.093328 0.000000 15 H 2.938478 3.643186 1.094405 1.793416 0.000000 16 N 2.128084 2.123972 1.550728 2.116901 2.131364 17 O 3.940042 4.508307 1.373712 2.027818 2.083588 18 H 4.597602 5.032870 1.948228 2.767589 2.198179 16 17 18 16 N 0.000000 17 O 2.402499 0.000000 18 H 2.967576 0.966972 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.462275 -0.332885 1.469737 2 1 0 -0.512792 -1.417142 1.576276 3 1 0 0.436473 0.047486 1.952306 4 1 0 -1.353240 0.126136 1.898602 5 6 0 -0.402330 1.504222 -0.167903 6 1 0 0.461797 1.915273 0.351877 7 1 0 -0.358024 1.742332 -1.232034 8 1 0 -1.320051 1.906771 0.261252 9 6 0 -1.571095 -0.595010 -0.721117 10 1 0 -1.524735 -0.319818 -1.775763 11 1 0 -1.536091 -1.680171 -0.615587 12 1 0 -2.492426 -0.212962 -0.281125 13 6 0 0.903813 -0.584336 -0.593752 14 1 0 0.827366 -1.662005 -0.425972 15 1 0 0.873761 -0.367177 -1.665975 16 7 0 -0.399139 0.009587 0.001504 17 8 0 2.000814 -0.082187 0.063148 18 1 0 2.476745 0.559712 -0.481361 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5558294 2.6835360 2.6771730 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.9928162001 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 150 RedAO= T NBF= 150 NBsUse= 150 1.00D-06 NBFU= 150 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=66092092. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.394700068 A.U. after 11 cycles Convg = 0.4475D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000089261 0.000284858 0.000345378 2 1 0.000063556 -0.000098161 -0.000083936 3 1 -0.000041901 -0.000014976 -0.000099806 4 1 -0.000047546 -0.000045964 -0.000129955 5 6 -0.000179898 -0.000290743 -0.000036390 6 1 0.000029011 0.000015966 0.000028076 7 1 0.000003168 0.000000893 0.000087951 8 1 -0.000031658 0.000042557 -0.000087098 9 6 0.000132896 0.000048032 -0.000325689 10 1 -0.000032751 0.000076747 0.000072482 11 1 -0.000042845 -0.000023937 0.000119646 12 1 -0.000026876 -0.000018138 0.000038542 13 6 0.000049509 0.000300669 -0.000677028 14 1 0.000113201 -0.000090113 0.000256134 15 1 -0.000016150 -0.000069995 0.000271282 16 7 0.000535337 -0.000038303 0.000072012 17 8 -0.000771400 -0.000185083 -0.000074882 18 1 0.000353607 0.000105691 0.000223280 ------------------------------------------------------------------- Cartesian Forces: Max 0.000771400 RMS 0.000210327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000441106 RMS 0.000104977 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 Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.51D-05 DEPred=-1.18D-05 R= 2.14D+00 SS= 1.41D+00 RLast= 4.77D-02 DXNew= 8.4853D-01 1.4319D-01 Trust test= 2.14D+00 RLast= 4.77D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00208 0.00232 0.00240 0.00259 0.00540 Eigenvalues --- 0.04671 0.04863 0.05031 0.05651 0.05759 Eigenvalues --- 0.05805 0.05828 0.05844 0.05894 0.05934 Eigenvalues --- 0.06822 0.12544 0.13735 0.14508 0.14538 Eigenvalues --- 0.15854 0.15966 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16259 0.16842 0.17988 Eigenvalues --- 0.23407 0.26058 0.28743 0.30086 0.30778 Eigenvalues --- 0.34499 0.34602 0.34633 0.34644 0.34668 Eigenvalues --- 0.34721 0.34748 0.34775 0.34904 0.35077 Eigenvalues --- 0.35593 0.43705 0.55846 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-2.77120377D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.20583 0.09767 -0.27218 -0.03132 Iteration 1 RMS(Cart)= 0.00742150 RMS(Int)= 0.00008736 Iteration 2 RMS(Cart)= 0.00008768 RMS(Int)= 0.00000275 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000275 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06103 -0.00007 0.00015 -0.00001 0.00014 2.06117 R2 2.05738 -0.00001 0.00005 0.00010 0.00016 2.05753 R3 2.06010 -0.00010 0.00025 -0.00014 0.00011 2.06021 R4 2.85153 0.00009 -0.00084 -0.00049 -0.00133 2.85021 R5 2.05785 -0.00001 0.00018 0.00013 0.00031 2.05816 R6 2.06234 -0.00008 0.00022 -0.00005 0.00017 2.06251 R7 2.06009 -0.00008 0.00023 -0.00005 0.00018 2.06027 R8 2.84254 0.00023 -0.00064 0.00005 -0.00059 2.84195 R9 2.06158 -0.00010 0.00018 -0.00011 0.00007 2.06166 R10 2.06139 -0.00005 0.00018 0.00007 0.00025 2.06165 R11 2.06007 0.00000 0.00004 -0.00003 0.00002 2.06008 R12 2.84163 0.00009 -0.00010 0.00017 0.00007 2.84170 R13 2.06609 -0.00013 0.00015 -0.00035 -0.00021 2.06588 R14 2.06813 -0.00019 0.00058 -0.00015 0.00043 2.06855 R15 2.93045 0.00023 0.00189 0.00291 0.00480 2.93525 R16 2.59594 0.00044 -0.00169 -0.00095 -0.00264 2.59330 R17 1.82731 -0.00033 0.00100 0.00021 0.00122 1.82853 A1 1.92012 0.00011 -0.00093 0.00019 -0.00073 1.91939 A2 1.92017 0.00009 -0.00038 0.00005 -0.00033 1.91983 A3 1.89929 -0.00013 0.00057 -0.00031 0.00027 1.89955 A4 1.93178 0.00012 -0.00067 0.00039 -0.00029 1.93150 A5 1.89383 -0.00008 0.00045 -0.00031 0.00013 1.89396 A6 1.89801 -0.00012 0.00103 -0.00003 0.00099 1.89901 A7 1.92926 -0.00001 -0.00062 0.00014 -0.00048 1.92878 A8 1.91849 0.00002 -0.00090 -0.00057 -0.00147 1.91702 A9 1.89613 0.00000 0.00044 0.00004 0.00047 1.89660 A10 1.91501 -0.00002 -0.00037 -0.00018 -0.00055 1.91446 A11 1.90341 0.00008 0.00060 0.00060 0.00120 1.90462 A12 1.90113 -0.00008 0.00090 -0.00002 0.00087 1.90201 A13 1.92101 0.00007 -0.00036 0.00047 0.00010 1.92111 A14 1.91526 0.00004 -0.00021 0.00059 0.00038 1.91565 A15 1.90712 0.00002 0.00019 0.00017 0.00036 1.90748 A16 1.91421 0.00006 -0.00029 0.00000 -0.00029 1.91392 A17 1.90548 -0.00014 0.00027 -0.00083 -0.00055 1.90493 A18 1.90056 -0.00005 0.00041 -0.00041 0.00000 1.90056 A19 1.92198 0.00018 -0.00218 0.00102 -0.00117 1.92082 A20 1.83367 -0.00014 -0.00010 -0.00097 -0.00107 1.83260 A21 1.92065 0.00003 -0.00123 -0.00061 -0.00183 1.91882 A22 1.85147 -0.00018 0.00037 -0.00172 -0.00136 1.85011 A23 2.00193 -0.00007 0.00155 0.00072 0.00225 2.00418 A24 1.92561 0.00016 0.00157 0.00140 0.00296 1.92857 A25 1.91241 0.00004 -0.00007 0.00066 0.00059 1.91300 A26 1.92167 -0.00004 -0.00026 0.00052 0.00026 1.92193 A27 1.89835 -0.00001 0.00039 -0.00087 -0.00048 1.89786 A28 1.92168 0.00008 -0.00049 0.00104 0.00055 1.92223 A29 1.91677 -0.00009 0.00035 -0.00083 -0.00048 1.91629 A30 1.89271 0.00000 0.00010 -0.00056 -0.00046 1.89226 A31 1.94596 -0.00013 0.00186 -0.00046 0.00140 1.94736 D1 3.08974 0.00002 -0.00116 -0.00986 -0.01102 3.07872 D2 0.97370 -0.00008 -0.00033 -0.01191 -0.01224 0.96146 D3 -1.09798 -0.00006 -0.00054 -0.01101 -0.01155 -1.10953 D4 -1.10433 0.00003 -0.00168 -0.00999 -0.01167 -1.11600 D5 3.06282 -0.00007 -0.00086 -0.01204 -0.01290 3.04993 D6 0.99114 -0.00005 -0.00106 -0.01114 -0.01220 0.97894 D7 0.99812 0.00006 -0.00163 -0.00972 -0.01136 0.98676 D8 -1.11792 -0.00005 -0.00081 -0.01177 -0.01258 -1.13050 D9 3.09359 -0.00003 -0.00101 -0.01087 -0.01188 3.08170 D10 1.03911 -0.00006 0.00184 -0.00843 -0.00659 1.03252 D11 -3.12805 -0.00003 0.00116 -0.00670 -0.00554 -3.13359 D12 -1.04507 -0.00003 0.00120 -0.00726 -0.00607 -1.05114 D13 -3.14012 -0.00002 0.00171 -0.00788 -0.00617 3.13690 D14 -1.02409 0.00001 0.00102 -0.00615 -0.00513 -1.02922 D15 1.05889 0.00001 0.00106 -0.00671 -0.00565 1.05324 D16 -1.05046 -0.00004 0.00214 -0.00775 -0.00561 -1.05607 D17 1.06557 -0.00001 0.00146 -0.00602 -0.00456 1.06101 D18 -3.13464 -0.00001 0.00150 -0.00658 -0.00508 -3.13972 D19 3.11862 0.00007 -0.00056 0.00829 0.00772 3.12634 D20 1.00813 -0.00001 0.00001 0.00646 0.00647 1.01460 D21 -1.08944 0.00004 -0.00019 0.00719 0.00701 -1.08243 D22 -1.06277 0.00008 -0.00072 0.00845 0.00773 -1.05504 D23 3.10993 0.00000 -0.00015 0.00662 0.00647 3.11640 D24 1.01236 0.00005 -0.00035 0.00736 0.00701 1.01937 D25 1.02680 0.00003 -0.00067 0.00772 0.00705 1.03384 D26 -1.08368 -0.00005 -0.00010 0.00588 0.00579 -1.07790 D27 3.10193 0.00001 -0.00029 0.00662 0.00633 3.10826 D28 1.04417 -0.00003 -0.00134 -0.00239 -0.00373 1.04044 D29 3.13693 -0.00003 -0.00097 -0.00261 -0.00359 3.13334 D30 -1.04562 0.00002 -0.00130 -0.00218 -0.00349 -1.04911 D31 3.07987 0.00004 -0.00369 -0.00245 -0.00614 3.07373 D32 -1.11055 0.00003 -0.00333 -0.00267 -0.00600 -1.11655 D33 0.99008 0.00008 -0.00366 -0.00224 -0.00590 0.98418 D34 -1.02527 -0.00007 -0.00062 -0.00183 -0.00245 -1.02772 D35 1.06750 -0.00007 -0.00026 -0.00206 -0.00231 1.06518 D36 -3.11506 -0.00002 -0.00059 -0.00163 -0.00222 -3.11727 D37 2.40852 0.00025 0.00864 0.02405 0.03269 2.44121 D38 0.23010 0.00002 0.01139 0.02263 0.03403 0.26413 D39 -1.85920 0.00019 0.00872 0.02333 0.03204 -1.82716 Item Value Threshold Converged? Maximum Force 0.000441 0.000450 YES RMS Force 0.000105 0.000300 YES Maximum Displacement 0.029912 0.001800 NO RMS Displacement 0.007409 0.001200 NO Predicted change in Energy=-1.166663D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.417153 0.817164 1.276227 2 1 0 0.506053 1.869668 1.004186 3 1 0 -0.512742 0.650177 1.817425 4 1 0 1.273214 0.514431 1.879625 5 6 0 0.359903 -1.471789 0.372738 6 1 0 -0.528815 -1.663980 0.972279 7 1 0 0.337966 -2.063437 -0.544161 8 1 0 1.253682 -1.717049 0.946891 9 6 0 1.604321 0.289126 -0.823353 10 1 0 1.581418 -0.327839 -1.722838 11 1 0 1.598919 1.345985 -1.093997 12 1 0 2.499974 0.063382 -0.244330 13 6 0 -0.874474 0.359847 -0.801115 14 1 0 -0.774496 1.428482 -1.008833 15 1 0 -0.810832 -0.211211 -1.732814 16 7 0 0.393302 -0.011194 0.016020 17 8 0 -2.007250 0.130895 -0.061086 18 1 0 -2.467511 -0.668577 -0.353123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090722 0.000000 3 H 1.088800 1.785065 0.000000 4 H 1.090219 1.786504 1.792187 0.000000 5 C 2.461479 3.403737 2.711341 2.655168 0.000000 6 H 2.672699 3.682206 2.463707 2.969185 1.089131 7 H 3.408510 4.230242 3.696551 3.659894 1.091435 8 H 2.688955 3.664256 3.079260 2.418652 1.090250 9 C 2.469094 2.654093 3.403825 2.732487 2.465773 10 H 3.414811 3.663620 4.227940 3.712431 2.681820 11 H 2.700774 2.423009 3.663282 3.104834 3.409740 12 H 2.686712 2.966005 3.697516 2.493907 2.705075 13 C 2.488531 2.728466 2.659303 3.438434 2.501301 14 H 2.648628 2.426251 2.943128 3.656746 3.406930 15 H 3.408787 3.681767 3.665384 4.233145 2.719012 16 N 1.508266 2.127635 2.122118 2.126864 1.503895 17 O 2.852561 3.236484 2.456015 3.830784 2.891403 18 H 3.630908 4.138485 3.204920 4.514166 3.027588 6 7 8 9 10 6 H 0.000000 7 H 1.791776 0.000000 8 H 1.783468 1.783748 0.000000 9 C 3.404290 2.686290 2.698417 0.000000 10 H 3.674508 2.438801 3.027337 1.090982 0.000000 11 H 4.225712 3.676477 3.696836 1.090976 1.788138 12 H 3.692897 3.047546 2.478344 1.090148 1.784036 13 C 2.712984 2.721826 3.449358 2.479903 2.711805 14 H 3.680826 3.694183 4.222882 2.644108 3.024037 15 H 3.083439 2.482614 3.702781 2.628768 2.395112 16 N 2.120479 2.128042 2.125256 1.503765 2.129674 17 O 2.544639 3.247844 3.881314 3.694528 3.981256 18 H 2.550697 3.138921 4.078799 4.209291 4.287895 11 12 13 14 15 11 H 0.000000 12 H 1.782948 0.000000 13 C 2.678791 3.432900 0.000000 14 H 2.376375 3.629065 1.093217 0.000000 15 H 2.939362 3.640388 1.094632 1.792781 0.000000 16 N 2.127813 2.124009 1.553266 2.118194 2.132690 17 O 3.943071 4.511453 1.372314 2.025251 2.084017 18 H 4.598175 5.022301 1.948364 2.773791 2.203932 16 17 18 16 N 0.000000 17 O 2.405990 0.000000 18 H 2.958491 0.967616 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.465462 -0.299334 1.476444 2 1 0 -0.528184 -1.380387 1.607072 3 1 0 0.438395 0.080666 1.949866 4 1 0 -1.350310 0.178998 1.896942 5 6 0 -0.402012 1.500028 -0.201993 6 1 0 0.457899 1.923676 0.314999 7 1 0 -0.349687 1.714940 -1.270780 8 1 0 -1.322511 1.913122 0.211143 9 6 0 -1.570337 -0.611246 -0.709509 10 1 0 -1.518133 -0.366379 -1.771374 11 1 0 -1.538849 -1.693161 -0.572768 12 1 0 -2.492642 -0.214572 -0.284743 13 6 0 0.906063 -0.598494 -0.578359 14 1 0 0.829787 -1.671296 -0.382395 15 1 0 0.873803 -0.410583 -1.656258 16 7 0 -0.400049 0.009991 0.001687 17 8 0 2.003363 -0.082253 0.064038 18 1 0 2.464363 0.567338 -0.485317 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5543362 2.6813488 2.6741819 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.9320002824 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 150 RedAO= T NBF= 150 NBsUse= 150 1.00D-06 NBFU= 150 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=66092092. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.394708931 A.U. after 9 cycles Convg = 0.7220D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000093675 0.000473497 0.000619601 2 1 0.000052452 -0.000159173 -0.000088112 3 1 -0.000012632 -0.000095907 -0.000095734 4 1 -0.000037068 -0.000035537 -0.000179146 5 6 -0.000257070 -0.000473415 0.000073253 6 1 0.000062127 0.000044941 -0.000018399 7 1 0.000023037 0.000122199 0.000062557 8 1 -0.000042233 0.000138866 -0.000132378 9 6 0.000066772 0.000144979 -0.000277067 10 1 -0.000001996 0.000053903 0.000143122 11 1 -0.000059738 -0.000157726 0.000066800 12 1 -0.000006051 -0.000018365 0.000036237 13 6 0.000879446 0.000445669 -0.000984863 14 1 0.000072142 -0.000087464 0.000301047 15 1 -0.000138597 -0.000227255 0.000463975 16 7 0.000190824 -0.000002715 -0.000368803 17 8 -0.001269078 -0.000817970 0.000148634 18 1 0.000571339 0.000651471 0.000229274 ------------------------------------------------------------------- Cartesian Forces: Max 0.001269078 RMS 0.000355777 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000876995 RMS 0.000165762 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 Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -8.86D-06 DEPred=-1.17D-05 R= 7.60D-01 SS= 1.41D+00 RLast= 7.40D-02 DXNew= 8.4853D-01 2.2204D-01 Trust test= 7.60D-01 RLast= 7.40D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00210 0.00232 0.00254 0.00332 0.00461 Eigenvalues --- 0.04671 0.04898 0.05053 0.05644 0.05758 Eigenvalues --- 0.05809 0.05828 0.05842 0.05889 0.05945 Eigenvalues --- 0.06842 0.12521 0.13794 0.14505 0.14533 Eigenvalues --- 0.15631 0.15965 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16023 0.16331 0.16579 0.17825 Eigenvalues --- 0.23519 0.26512 0.28959 0.30019 0.30776 Eigenvalues --- 0.34482 0.34601 0.34636 0.34648 0.34670 Eigenvalues --- 0.34717 0.34753 0.34779 0.34911 0.35085 Eigenvalues --- 0.35500 0.43687 0.61307 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-3.75309367D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.13933 -0.21837 -0.22915 0.26528 0.04292 Iteration 1 RMS(Cart)= 0.00323809 RMS(Int)= 0.00000859 Iteration 2 RMS(Cart)= 0.00000830 RMS(Int)= 0.00000274 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000274 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06117 -0.00013 -0.00009 -0.00023 -0.00032 2.06084 R2 2.05753 -0.00002 -0.00001 -0.00009 -0.00010 2.05744 R3 2.06021 -0.00012 -0.00022 -0.00001 -0.00022 2.05999 R4 2.85021 0.00031 0.00061 0.00059 0.00120 2.85141 R5 2.05816 -0.00007 -0.00012 -0.00006 -0.00017 2.05798 R6 2.06251 -0.00012 -0.00017 -0.00008 -0.00024 2.06227 R7 2.06027 -0.00013 -0.00018 -0.00011 -0.00029 2.05999 R8 2.84195 0.00016 0.00051 0.00014 0.00065 2.84260 R9 2.06166 -0.00015 -0.00013 -0.00022 -0.00036 2.06130 R10 2.06165 -0.00017 -0.00010 -0.00033 -0.00043 2.06122 R11 2.06008 0.00002 -0.00005 0.00014 0.00009 2.06017 R12 2.84170 0.00002 0.00011 0.00008 0.00019 2.84190 R13 2.06588 -0.00014 -0.00021 -0.00021 -0.00043 2.06545 R14 2.06855 -0.00028 -0.00047 -0.00016 -0.00062 2.06793 R15 2.93525 -0.00019 -0.00062 0.00116 0.00054 2.93579 R16 2.59330 0.00081 0.00104 0.00075 0.00179 2.59508 R17 1.82853 -0.00088 -0.00054 -0.00046 -0.00100 1.82752 A1 1.91939 0.00016 0.00079 0.00018 0.00096 1.92035 A2 1.91983 0.00011 0.00032 0.00001 0.00034 1.92017 A3 1.89955 -0.00013 -0.00049 -0.00034 -0.00083 1.89873 A4 1.93150 0.00014 0.00061 0.00030 0.00091 1.93241 A5 1.89396 -0.00013 -0.00051 -0.00015 -0.00066 1.89330 A6 1.89901 -0.00016 -0.00078 -0.00001 -0.00079 1.89822 A7 1.92878 0.00006 0.00063 -0.00005 0.00058 1.92936 A8 1.91702 0.00009 0.00064 -0.00019 0.00046 1.91748 A9 1.89660 0.00002 -0.00049 0.00083 0.00034 1.89694 A10 1.91446 0.00008 0.00039 -0.00039 0.00001 1.91447 A11 1.90462 -0.00007 -0.00051 0.00016 -0.00034 1.90427 A12 1.90201 -0.00019 -0.00072 -0.00035 -0.00107 1.90094 A13 1.92111 0.00005 0.00045 -0.00013 0.00032 1.92143 A14 1.91565 0.00002 0.00035 -0.00020 0.00015 1.91580 A15 1.90748 -0.00001 -0.00022 0.00013 -0.00010 1.90738 A16 1.91392 0.00006 0.00031 0.00003 0.00034 1.91426 A17 1.90493 -0.00009 -0.00039 -0.00020 -0.00060 1.90433 A18 1.90056 -0.00003 -0.00051 0.00038 -0.00013 1.90043 A19 1.92082 0.00027 0.00193 0.00090 0.00283 1.92365 A20 1.83260 -0.00015 -0.00006 -0.00013 -0.00019 1.83240 A21 1.91882 0.00003 0.00048 -0.00081 -0.00033 1.91849 A22 1.85011 -0.00013 -0.00050 -0.00038 -0.00086 1.84925 A23 2.00418 -0.00017 -0.00091 -0.00113 -0.00203 2.00215 A24 1.92857 0.00014 -0.00096 0.00169 0.00074 1.92931 A25 1.91300 0.00002 0.00016 0.00005 0.00021 1.91321 A26 1.92193 -0.00001 0.00040 -0.00033 0.00007 1.92200 A27 1.89786 0.00001 -0.00050 0.00063 0.00014 1.89800 A28 1.92223 0.00005 0.00054 -0.00028 0.00026 1.92249 A29 1.91629 -0.00007 -0.00037 -0.00028 -0.00065 1.91563 A30 1.89226 0.00000 -0.00025 0.00022 -0.00003 1.89222 A31 1.94736 -0.00026 -0.00189 0.00065 -0.00123 1.94613 D1 3.07872 0.00002 -0.00089 -0.00045 -0.00134 3.07738 D2 0.96146 -0.00005 -0.00192 0.00008 -0.00184 0.95962 D3 -1.10953 -0.00005 -0.00155 -0.00038 -0.00192 -1.11145 D4 -1.11600 0.00006 -0.00052 -0.00053 -0.00104 -1.11704 D5 3.04993 -0.00001 -0.00155 0.00000 -0.00155 3.04838 D6 0.97894 -0.00001 -0.00118 -0.00045 -0.00163 0.97731 D7 0.98676 0.00006 -0.00053 -0.00026 -0.00079 0.98597 D8 -1.13050 -0.00001 -0.00156 0.00027 -0.00130 -1.13179 D9 3.08170 -0.00001 -0.00119 -0.00019 -0.00138 3.08032 D10 1.03252 -0.00004 -0.00215 -0.00319 -0.00534 1.02718 D11 -3.13359 -0.00001 -0.00120 -0.00375 -0.00495 -3.13854 D12 -1.05114 -0.00002 -0.00141 -0.00382 -0.00523 -1.05637 D13 3.13690 0.00000 -0.00197 -0.00266 -0.00464 3.13226 D14 -1.02922 0.00003 -0.00103 -0.00322 -0.00425 -1.03346 D15 1.05324 0.00002 -0.00124 -0.00329 -0.00453 1.04871 D16 -1.05607 -0.00006 -0.00222 -0.00324 -0.00546 -1.06153 D17 1.06101 -0.00002 -0.00127 -0.00380 -0.00507 1.05593 D18 -3.13972 -0.00004 -0.00148 -0.00388 -0.00536 3.13810 D19 3.12634 0.00001 0.00098 -0.00405 -0.00307 3.12327 D20 1.01460 -0.00004 0.00017 -0.00372 -0.00354 1.01106 D21 -1.08243 0.00001 0.00046 -0.00335 -0.00288 -1.08531 D22 -1.05504 0.00001 0.00116 -0.00426 -0.00310 -1.05815 D23 3.11640 -0.00004 0.00035 -0.00393 -0.00358 3.11282 D24 1.01937 0.00001 0.00064 -0.00356 -0.00292 1.01646 D25 1.03384 0.00001 0.00100 -0.00412 -0.00312 1.03072 D26 -1.07790 -0.00004 0.00019 -0.00378 -0.00359 -1.08149 D27 3.10826 0.00001 0.00048 -0.00341 -0.00293 3.10533 D28 1.04044 -0.00004 0.00055 0.00404 0.00459 1.04503 D29 3.13334 -0.00005 0.00022 0.00432 0.00454 3.13788 D30 -1.04911 -0.00003 0.00050 0.00395 0.00445 -1.04466 D31 3.07373 0.00015 0.00250 0.00483 0.00732 3.08105 D32 -1.11655 0.00014 0.00217 0.00510 0.00727 -1.10928 D33 0.98418 0.00015 0.00245 0.00473 0.00718 0.99136 D34 -1.02772 -0.00006 0.00050 0.00421 0.00471 -1.02301 D35 1.06518 -0.00007 0.00017 0.00449 0.00466 1.06984 D36 -3.11727 -0.00006 0.00045 0.00412 0.00457 -3.11270 D37 2.44121 0.00017 -0.00139 0.00761 0.00622 2.44743 D38 0.26413 -0.00009 -0.00369 0.00793 0.00423 0.26836 D39 -1.82716 0.00009 -0.00175 0.00795 0.00622 -1.82095 Item Value Threshold Converged? Maximum Force 0.000877 0.000450 NO RMS Force 0.000166 0.000300 YES Maximum Displacement 0.010639 0.001800 NO RMS Displacement 0.003240 0.001200 NO Predicted change in Energy=-3.124509D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.416099 0.816803 1.277032 2 1 0 0.506649 1.868977 1.004940 3 1 0 -0.514974 0.649862 1.816113 4 1 0 1.271205 0.512591 1.880826 5 6 0 0.359738 -1.472354 0.371336 6 1 0 -0.526551 -1.664324 0.974364 7 1 0 0.333966 -2.062745 -0.546120 8 1 0 1.255882 -1.718175 0.941261 9 6 0 1.605077 0.290161 -0.822656 10 1 0 1.584550 -0.328484 -1.720814 11 1 0 1.597241 1.346348 -1.094951 12 1 0 2.500405 0.067390 -0.241892 13 6 0 -0.874052 0.359725 -0.802317 14 1 0 -0.771983 1.427285 -1.013330 15 1 0 -0.812398 -0.216790 -1.730395 16 7 0 0.393515 -0.011134 0.015766 17 8 0 -2.008370 0.135569 -0.061427 18 1 0 -2.466213 -0.666623 -0.347994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090552 0.000000 3 H 1.088749 1.785486 0.000000 4 H 1.090100 1.786478 1.792614 0.000000 5 C 2.462459 3.404047 2.712250 2.655059 0.000000 6 H 2.671364 3.681393 2.462545 2.965225 1.089038 7 H 3.409168 4.230136 3.695819 3.660716 1.091307 8 H 2.691485 3.665115 3.083650 2.420607 1.090099 9 C 2.469760 2.653170 3.403984 2.733087 2.466363 10 H 3.415266 3.663392 4.227885 3.711792 2.680614 11 H 2.702188 2.423236 3.663446 3.107524 3.409765 12 H 2.685718 2.962325 3.696913 2.493004 2.707270 13 C 2.489398 2.729534 2.658814 3.438713 2.501243 14 H 2.651412 2.429693 2.945537 3.658883 3.406759 15 H 3.409125 3.684070 3.662958 4.232530 2.714336 16 N 1.508901 2.127460 2.122149 2.126753 1.504239 17 O 2.851946 3.235300 2.453545 3.830157 2.894933 18 H 3.626153 4.134926 3.197472 4.508489 3.025333 6 7 8 9 10 6 H 0.000000 7 H 1.791955 0.000000 8 H 1.783553 1.783525 0.000000 9 C 3.404869 2.688562 2.695693 0.000000 10 H 3.674942 2.439575 3.020911 1.090793 0.000000 11 H 4.225719 3.676819 3.695131 1.090751 1.787996 12 H 3.693315 3.053439 2.477283 1.090196 1.784017 13 C 2.715534 2.719063 3.448819 2.480189 2.713300 14 H 3.683641 3.690761 4.222154 2.641936 3.022666 15 H 3.081036 2.474713 3.697253 2.631573 2.399568 16 N 2.120959 2.127996 2.124666 1.503867 2.129551 17 O 2.551130 3.248699 3.885497 3.695994 3.984719 18 H 2.550750 3.135189 4.077000 4.209055 4.290414 11 12 13 14 15 11 H 0.000000 12 H 1.783018 0.000000 13 C 2.677004 3.433147 0.000000 14 H 2.372011 3.626701 1.092991 0.000000 15 H 2.941692 3.642947 1.094303 1.794101 0.000000 16 N 2.127301 2.124039 1.553551 2.118130 2.132041 17 O 3.941394 4.512900 1.373259 2.025662 2.083257 18 H 4.595830 5.021686 1.948018 2.774444 2.201928 16 17 18 16 N 0.000000 17 O 2.407598 0.000000 18 H 2.956354 0.967084 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.462952 -0.361776 1.463234 2 1 0 -0.525811 -1.447275 1.547157 3 1 0 0.442077 -0.001949 1.949876 4 1 0 -1.347149 0.098430 1.904510 5 6 0 -0.404069 1.507529 -0.138620 6 1 0 0.453161 1.910594 0.398687 7 1 0 -0.349058 1.766946 -1.197217 8 1 0 -1.326946 1.900358 0.288346 9 6 0 -1.571063 -0.582417 -0.732927 10 1 0 -1.522535 -0.290156 -1.782717 11 1 0 -1.535561 -1.668996 -0.644491 12 1 0 -2.493222 -0.207810 -0.288160 13 6 0 0.905825 -0.571517 -0.605475 14 1 0 0.829143 -1.651964 -0.459236 15 1 0 0.874154 -0.331144 -1.672582 16 7 0 -0.400412 0.009897 0.002162 17 8 0 2.004576 -0.086080 0.060060 18 1 0 2.461579 0.591401 -0.457066 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5529617 2.6796527 2.6729326 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.8835468257 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 150 RedAO= T NBF= 150 NBsUse= 150 1.00D-06 NBFU= 150 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=66092092. SCF Done: E(RB3LYP) = -289.394711807 A.U. after 9 cycles Convg = 0.5677D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000103398 0.000145274 0.000164040 2 1 0.000007900 -0.000014145 -0.000034620 3 1 0.000018016 -0.000070922 -0.000015767 4 1 -0.000008438 -0.000024573 -0.000084335 5 6 -0.000059578 -0.000118937 0.000068689 6 1 0.000003190 0.000057947 0.000003734 7 1 0.000037935 0.000053374 -0.000005050 8 1 -0.000009468 0.000010580 -0.000008643 9 6 -0.000050567 0.000007475 -0.000044645 10 1 -0.000007186 -0.000021614 0.000002378 11 1 0.000022872 -0.000000291 0.000003619 12 1 -0.000030144 -0.000011945 0.000005845 13 6 0.000418158 0.000104154 -0.000338139 14 1 -0.000011412 -0.000021329 0.000216552 15 1 -0.000038044 -0.000026139 0.000161938 16 7 -0.000096537 -0.000040961 -0.000177017 17 8 -0.000333607 -0.000250091 -0.000001136 18 1 0.000240309 0.000222141 0.000082557 ------------------------------------------------------------------- Cartesian Forces: Max 0.000418158 RMS 0.000122977 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000320954 RMS 0.000064698 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 Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -2.88D-06 DEPred=-3.12D-06 R= 9.21D-01 SS= 1.41D+00 RLast= 2.73D-02 DXNew= 8.4853D-01 8.1899D-02 Trust test= 9.21D-01 RLast= 2.73D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00183 0.00246 0.00313 0.00373 0.00498 Eigenvalues --- 0.04690 0.04911 0.05060 0.05326 0.05736 Eigenvalues --- 0.05769 0.05831 0.05842 0.05860 0.05905 Eigenvalues --- 0.06054 0.12419 0.13680 0.14510 0.14739 Eigenvalues --- 0.14989 0.15974 0.15994 0.16000 0.16000 Eigenvalues --- 0.16000 0.16034 0.16316 0.16581 0.17721 Eigenvalues --- 0.23313 0.27514 0.28776 0.30123 0.30776 Eigenvalues --- 0.34153 0.34577 0.34630 0.34640 0.34651 Eigenvalues --- 0.34703 0.34760 0.34800 0.34909 0.35023 Eigenvalues --- 0.35186 0.43083 0.49051 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.00466733D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.87954 0.37709 -0.29726 -0.20786 0.24848 Iteration 1 RMS(Cart)= 0.00382980 RMS(Int)= 0.00001172 Iteration 2 RMS(Cart)= 0.00001262 RMS(Int)= 0.00000205 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000205 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06084 0.00000 -0.00001 -0.00016 -0.00017 2.06068 R2 2.05744 -0.00001 0.00007 -0.00015 -0.00008 2.05736 R3 2.05999 -0.00005 -0.00011 -0.00007 -0.00018 2.05981 R4 2.85141 0.00004 -0.00017 0.00079 0.00061 2.85202 R5 2.05798 -0.00001 0.00002 -0.00009 -0.00007 2.05791 R6 2.06227 -0.00003 -0.00007 -0.00008 -0.00015 2.06212 R7 2.05999 -0.00001 -0.00007 -0.00007 -0.00014 2.05985 R8 2.84260 0.00001 0.00000 0.00030 0.00030 2.84290 R9 2.06130 0.00001 -0.00005 -0.00011 -0.00016 2.06114 R10 2.06122 0.00000 0.00002 -0.00023 -0.00021 2.06101 R11 2.06017 -0.00002 -0.00005 0.00007 0.00003 2.06020 R12 2.84190 -0.00004 0.00004 -0.00001 0.00004 2.84193 R13 2.06545 -0.00007 -0.00005 -0.00036 -0.00041 2.06505 R14 2.06793 -0.00013 -0.00016 -0.00035 -0.00051 2.06742 R15 2.93579 -0.00029 -0.00022 0.00059 0.00037 2.93616 R16 2.59508 0.00013 -0.00010 0.00096 0.00086 2.59594 R17 1.82752 -0.00032 -0.00031 -0.00048 -0.00078 1.82674 A1 1.92035 0.00006 0.00023 0.00058 0.00081 1.92117 A2 1.92017 0.00005 0.00006 0.00021 0.00027 1.92044 A3 1.89873 -0.00003 -0.00002 -0.00048 -0.00050 1.89822 A4 1.93241 0.00005 0.00009 0.00050 0.00060 1.93301 A5 1.89330 -0.00004 -0.00013 -0.00034 -0.00047 1.89283 A6 1.89822 -0.00010 -0.00024 -0.00051 -0.00075 1.89746 A7 1.92936 0.00007 0.00016 0.00040 0.00056 1.92993 A8 1.91748 0.00003 0.00006 0.00000 0.00006 1.91754 A9 1.89694 -0.00006 -0.00013 0.00021 0.00008 1.89702 A10 1.91447 0.00002 0.00008 -0.00020 -0.00012 1.91435 A11 1.90427 -0.00005 -0.00003 -0.00013 -0.00016 1.90412 A12 1.90094 0.00000 -0.00014 -0.00030 -0.00044 1.90050 A13 1.92143 0.00001 0.00015 0.00009 0.00024 1.92167 A14 1.91580 0.00002 0.00015 -0.00010 0.00005 1.91585 A15 1.90738 -0.00003 0.00004 -0.00015 -0.00011 1.90727 A16 1.91426 0.00000 0.00000 0.00015 0.00015 1.91441 A17 1.90433 0.00004 -0.00014 -0.00001 -0.00014 1.90419 A18 1.90043 -0.00004 -0.00021 0.00002 -0.00019 1.90024 A19 1.92365 0.00011 0.00074 0.00174 0.00248 1.92613 A20 1.83240 -0.00004 -0.00043 0.00000 -0.00044 1.83196 A21 1.91849 0.00001 0.00070 -0.00143 -0.00073 1.91776 A22 1.84925 0.00000 -0.00080 0.00012 -0.00068 1.84857 A23 2.00215 -0.00003 0.00013 -0.00139 -0.00125 2.00090 A24 1.92931 -0.00005 -0.00047 0.00117 0.00071 1.93002 A25 1.91321 -0.00003 0.00023 -0.00023 0.00000 1.91321 A26 1.92200 0.00006 0.00045 -0.00009 0.00037 1.92236 A27 1.89800 -0.00003 -0.00064 0.00045 -0.00019 1.89781 A28 1.92249 0.00000 0.00057 -0.00031 0.00026 1.92276 A29 1.91563 0.00005 -0.00042 0.00020 -0.00022 1.91542 A30 1.89222 -0.00004 -0.00021 -0.00001 -0.00023 1.89200 A31 1.94613 -0.00014 -0.00038 -0.00044 -0.00082 1.94531 D1 3.07738 0.00000 -0.00068 0.00303 0.00235 3.07973 D2 0.95962 -0.00002 -0.00183 0.00362 0.00179 0.96141 D3 -1.11145 0.00001 -0.00145 0.00341 0.00197 -1.10948 D4 -1.11704 0.00003 -0.00049 0.00326 0.00277 -1.11428 D5 3.04838 0.00002 -0.00164 0.00384 0.00220 3.05058 D6 0.97731 0.00005 -0.00126 0.00364 0.00238 0.97969 D7 0.98597 0.00001 -0.00060 0.00337 0.00276 0.98873 D8 -1.13179 0.00000 -0.00174 0.00395 0.00220 -1.12959 D9 3.08032 0.00003 -0.00136 0.00375 0.00238 3.08270 D10 1.02718 -0.00003 -0.00303 0.00031 -0.00273 1.02445 D11 -3.13854 0.00002 -0.00196 -0.00015 -0.00210 -3.14064 D12 -1.05637 0.00000 -0.00213 -0.00023 -0.00236 -1.05873 D13 3.13226 -0.00002 -0.00294 0.00085 -0.00209 3.13017 D14 -1.03346 0.00003 -0.00186 0.00040 -0.00146 -1.03492 D15 1.04871 0.00002 -0.00203 0.00032 -0.00172 1.04699 D16 -1.06153 -0.00003 -0.00294 0.00036 -0.00259 -1.06412 D17 1.05593 0.00003 -0.00187 -0.00010 -0.00196 1.05397 D18 3.13810 0.00001 -0.00204 -0.00018 -0.00222 3.13589 D19 3.12327 0.00000 0.00214 -0.00254 -0.00040 3.12287 D20 1.01106 0.00000 0.00120 -0.00200 -0.00081 1.01025 D21 -1.08531 -0.00003 0.00150 -0.00206 -0.00056 -1.08587 D22 -1.05815 0.00001 0.00227 -0.00253 -0.00026 -1.05841 D23 3.11282 0.00002 0.00132 -0.00199 -0.00067 3.11216 D24 1.01646 -0.00001 0.00162 -0.00204 -0.00042 1.01604 D25 1.03072 0.00002 0.00206 -0.00234 -0.00028 1.03045 D26 -1.08149 0.00002 0.00112 -0.00180 -0.00069 -1.08218 D27 3.10533 -0.00001 0.00142 -0.00186 -0.00044 3.10489 D28 1.04503 -0.00005 0.00025 -0.00789 -0.00764 1.03739 D29 3.13788 -0.00009 -0.00011 -0.00778 -0.00789 3.12999 D30 -1.04466 -0.00009 0.00020 -0.00804 -0.00784 -1.05250 D31 3.08105 0.00005 0.00053 -0.00588 -0.00534 3.07571 D32 -1.10928 0.00002 0.00016 -0.00576 -0.00559 -1.11488 D33 0.99136 0.00002 0.00048 -0.00602 -0.00554 0.98582 D34 -1.02301 -0.00002 -0.00009 -0.00679 -0.00689 -1.02990 D35 1.06984 -0.00005 -0.00046 -0.00668 -0.00714 1.06270 D36 -3.11270 -0.00005 -0.00015 -0.00694 -0.00709 -3.11979 D37 2.44743 0.00011 0.00445 0.00644 0.01089 2.45831 D38 0.26836 -0.00003 0.00279 0.00633 0.00912 0.27748 D39 -1.82095 0.00003 0.00406 0.00627 0.01033 -1.81061 Item Value Threshold Converged? Maximum Force 0.000321 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.016602 0.001800 NO RMS Displacement 0.003827 0.001200 NO Predicted change in Energy=-2.909163D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.416846 0.818070 1.277192 2 1 0 0.506510 1.869982 1.004148 3 1 0 -0.513510 0.650130 1.817115 4 1 0 1.273126 0.514314 1.879380 5 6 0 0.357522 -1.471672 0.372093 6 1 0 -0.527657 -1.661731 0.977285 7 1 0 0.329015 -2.062118 -0.545152 8 1 0 1.254543 -1.718643 0.939996 9 6 0 1.605062 0.289044 -0.823031 10 1 0 1.583679 -0.330362 -1.720544 11 1 0 1.598018 1.344943 -1.096013 12 1 0 2.500228 0.065819 -0.242167 13 6 0 -0.873950 0.361687 -0.802211 14 1 0 -0.774182 1.430571 -1.006391 15 1 0 -0.809622 -0.211073 -1.732113 16 7 0 0.393424 -0.010477 0.015955 17 8 0 -2.009777 0.131006 -0.064803 18 1 0 -2.459488 -0.675408 -0.350996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090463 0.000000 3 H 1.088707 1.785888 0.000000 4 H 1.090006 1.786495 1.792872 0.000000 5 C 2.462853 3.404166 2.710872 2.656010 0.000000 6 H 2.670476 3.680111 2.459718 2.965091 1.089000 7 H 3.409419 4.230041 3.694109 3.661653 1.091227 8 H 2.692647 3.666319 3.083250 2.422578 1.090025 9 C 2.470357 2.654198 3.404277 2.732024 2.466738 10 H 3.415672 3.664117 4.227836 3.710710 2.680518 11 H 2.702751 2.424403 3.664373 3.106197 3.409910 12 H 2.686041 2.963650 3.696577 2.491564 2.707838 13 C 2.489650 2.728288 2.659696 3.438627 2.501343 14 H 2.647349 2.423947 2.940957 3.654951 3.406463 15 H 3.408706 3.681049 3.664202 4.231656 2.716435 16 N 1.509224 2.127308 2.122053 2.126413 1.504398 17 O 2.856835 3.240122 2.459658 3.834609 2.891982 18 H 3.626951 4.136734 3.200717 4.508040 3.015367 6 7 8 9 10 6 H 0.000000 7 H 1.792208 0.000000 8 H 1.783498 1.783323 0.000000 9 C 3.405165 2.689512 2.694797 0.000000 10 H 3.675399 2.440226 3.018961 1.090711 0.000000 11 H 4.225771 3.677211 3.694437 1.090638 1.787986 12 H 3.693181 3.055174 2.476600 1.090209 1.783990 13 C 2.716752 2.718094 3.448701 2.480164 2.713339 14 H 3.682129 3.691702 4.221575 2.645280 3.028268 15 H 3.086219 2.476235 3.697798 2.628164 2.396300 16 N 2.121128 2.127962 2.124431 1.503887 2.129427 17 O 2.548829 3.241986 3.884148 3.696883 3.983373 18 H 2.543449 3.120322 4.068049 4.203992 4.282746 11 12 13 14 15 11 H 0.000000 12 H 1.783029 0.000000 13 C 2.676516 3.433113 0.000000 14 H 2.375436 3.628822 1.092775 0.000000 15 H 2.936416 3.640291 1.094034 1.795250 0.000000 16 N 2.127130 2.123929 1.553750 2.117809 2.131502 17 O 3.943757 4.513962 1.373713 2.025378 2.082622 18 H 4.593498 5.015980 1.947586 2.775779 2.201170 16 17 18 16 N 0.000000 17 O 2.408716 0.000000 18 H 2.952269 0.966670 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.467537 -0.387140 1.456915 2 1 0 -0.531590 -1.473817 1.521247 3 1 0 0.436425 -0.036127 1.951815 4 1 0 -1.352859 0.066137 1.902851 5 6 0 -0.399245 1.509902 -0.112230 6 1 0 0.456485 1.901004 0.436119 7 1 0 -0.338986 1.787411 -1.165859 8 1 0 -1.323047 1.897530 0.317293 9 6 0 -1.571014 -0.566166 -0.746027 10 1 0 -1.519101 -0.255200 -1.790179 11 1 0 -1.538408 -1.654118 -0.676829 12 1 0 -2.493211 -0.197039 -0.296745 13 6 0 0.905538 -0.564762 -0.612256 14 1 0 0.828648 -1.646482 -0.477618 15 1 0 0.873833 -0.310383 -1.675833 16 7 0 -0.400657 0.009876 0.002383 17 8 0 2.005437 -0.087593 0.058281 18 1 0 2.456469 0.601683 -0.447603 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5518827 2.6790255 2.6723858 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.8646962075 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 150 RedAO= T NBF= 150 NBsUse= 150 1.00D-06 NBFU= 150 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=66092092. SCF Done: E(RB3LYP) = -289.394710751 A.U. after 9 cycles Convg = 0.2253D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000042004 -0.000103145 -0.000139432 2 1 -0.000005866 0.000064420 0.000030438 3 1 -0.000009551 -0.000023298 0.000041036 4 1 0.000001427 0.000000708 0.000037496 5 6 0.000062784 0.000045405 0.000065406 6 1 -0.000003793 0.000047900 -0.000011720 7 1 0.000026257 0.000025872 -0.000060532 8 1 0.000020902 -0.000023517 0.000036190 9 6 -0.000082920 -0.000042564 0.000132946 10 1 0.000002447 -0.000051817 -0.000043155 11 1 0.000036921 0.000072634 -0.000048604 12 1 -0.000017699 0.000009668 -0.000014651 13 6 0.000107835 -0.000190580 0.000134971 14 1 -0.000063039 0.000009407 0.000031427 15 1 -0.000002130 0.000055374 -0.000073656 16 7 -0.000247500 -0.000061466 -0.000087073 17 8 0.000256142 0.000260581 0.000029861 18 1 -0.000040212 -0.000095583 -0.000060948 ------------------------------------------------------------------- Cartesian Forces: Max 0.000260581 RMS 0.000086331 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000237112 RMS 0.000057472 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 Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= 1.06D-06 DEPred=-2.91D-06 R=-3.63D-01 Trust test=-3.63D-01 RLast= 2.90D-02 DXMaxT set to 2.52D-01 ITU= -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00207 0.00249 0.00286 0.00388 0.00527 Eigenvalues --- 0.04674 0.04928 0.05052 0.05511 0.05767 Eigenvalues --- 0.05776 0.05828 0.05859 0.05901 0.05907 Eigenvalues --- 0.06117 0.12664 0.13679 0.14523 0.14649 Eigenvalues --- 0.15367 0.15937 0.15981 0.16000 0.16000 Eigenvalues --- 0.16012 0.16063 0.16311 0.16984 0.17728 Eigenvalues --- 0.23441 0.26528 0.29154 0.30160 0.30799 Eigenvalues --- 0.34233 0.34580 0.34621 0.34641 0.34653 Eigenvalues --- 0.34707 0.34763 0.34803 0.34931 0.35077 Eigenvalues --- 0.35642 0.44076 0.51446 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-5.44496246D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.84236 0.07126 -0.04231 0.27237 -0.14367 Iteration 1 RMS(Cart)= 0.00161345 RMS(Int)= 0.00000158 Iteration 2 RMS(Cart)= 0.00000173 RMS(Int)= 0.00000026 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06068 0.00006 0.00009 0.00004 0.00012 2.06080 R2 2.05736 0.00003 0.00004 0.00001 0.00005 2.05741 R3 2.05981 0.00002 0.00006 -0.00003 0.00004 2.05985 R4 2.85202 -0.00006 -0.00020 -0.00005 -0.00025 2.85177 R5 2.05791 -0.00001 0.00003 -0.00006 -0.00003 2.05788 R6 2.06212 0.00003 0.00006 0.00000 0.00007 2.06219 R7 2.05985 0.00004 0.00007 0.00003 0.00009 2.05994 R8 2.84290 -0.00009 -0.00017 -0.00001 -0.00018 2.84272 R9 2.06114 0.00007 0.00009 0.00005 0.00014 2.06128 R10 2.06101 0.00008 0.00009 0.00010 0.00020 2.06121 R11 2.06020 -0.00003 -0.00002 -0.00004 -0.00007 2.06013 R12 2.84193 -0.00007 -0.00004 -0.00014 -0.00018 2.84175 R13 2.06505 -0.00001 0.00012 -0.00011 0.00001 2.06506 R14 2.06742 0.00003 0.00018 -0.00011 0.00006 2.06749 R15 2.93616 -0.00024 -0.00018 -0.00075 -0.00093 2.93523 R16 2.59594 -0.00022 -0.00039 0.00004 -0.00034 2.59560 R17 1.82674 0.00012 0.00032 -0.00023 0.00009 1.82683 A1 1.92117 -0.00002 -0.00023 0.00015 -0.00009 1.92108 A2 1.92044 -0.00003 -0.00009 0.00002 -0.00006 1.92038 A3 1.89822 0.00006 0.00025 0.00005 0.00031 1.89853 A4 1.93301 -0.00003 -0.00026 -0.00001 -0.00027 1.93274 A5 1.89283 0.00000 0.00010 -0.00002 0.00008 1.89291 A6 1.89746 0.00002 0.00024 -0.00019 0.00005 1.89751 A7 1.92993 0.00006 -0.00008 0.00023 0.00016 1.93008 A8 1.91754 0.00001 0.00001 0.00002 0.00003 1.91757 A9 1.89702 -0.00006 -0.00014 -0.00014 -0.00028 1.89674 A10 1.91435 0.00002 0.00013 -0.00014 0.00000 1.91435 A11 1.90412 -0.00007 -0.00011 -0.00005 -0.00016 1.90396 A12 1.90050 0.00004 0.00019 0.00007 0.00026 1.90076 A13 1.92167 -0.00002 -0.00007 0.00000 -0.00007 1.92160 A14 1.91585 0.00000 -0.00004 -0.00008 -0.00012 1.91573 A15 1.90727 -0.00003 -0.00005 -0.00003 -0.00009 1.90719 A16 1.91441 -0.00003 -0.00001 -0.00011 -0.00012 1.91429 A17 1.90419 0.00008 0.00017 0.00021 0.00038 1.90457 A18 1.90024 0.00000 0.00001 0.00001 0.00002 1.90026 A19 1.92613 -0.00003 -0.00071 0.00046 -0.00026 1.92587 A20 1.83196 0.00005 0.00012 -0.00017 -0.00005 1.83191 A21 1.91776 -0.00005 0.00002 -0.00065 -0.00063 1.91713 A22 1.84857 0.00009 0.00033 0.00043 0.00075 1.84932 A23 2.00090 0.00007 0.00055 0.00011 0.00066 2.00156 A24 1.93002 -0.00012 -0.00033 -0.00016 -0.00049 1.92953 A25 1.91321 -0.00004 -0.00007 -0.00019 -0.00026 1.91295 A26 1.92236 0.00008 0.00004 0.00012 0.00016 1.92252 A27 1.89781 -0.00006 -0.00001 -0.00037 -0.00038 1.89743 A28 1.92276 -0.00005 -0.00014 0.00003 -0.00012 1.92264 A29 1.91542 0.00010 0.00016 0.00050 0.00066 1.91608 A30 1.89200 -0.00003 0.00002 -0.00008 -0.00006 1.89194 A31 1.94531 -0.00004 0.00012 -0.00019 -0.00008 1.94523 D1 3.07973 -0.00002 0.00111 -0.00036 0.00074 3.08048 D2 0.96141 0.00001 0.00130 -0.00035 0.00095 0.96236 D3 -1.10948 0.00004 0.00125 -0.00009 0.00116 -1.10832 D4 -1.11428 -0.00001 0.00103 -0.00017 0.00086 -1.11342 D5 3.05058 0.00002 0.00123 -0.00015 0.00107 3.05166 D6 0.97969 0.00005 0.00118 0.00010 0.00128 0.98097 D7 0.98873 -0.00004 0.00092 -0.00031 0.00061 0.98934 D8 -1.12959 0.00000 0.00112 -0.00029 0.00082 -1.12877 D9 3.08270 0.00002 0.00107 -0.00004 0.00103 3.08373 D10 1.02445 -0.00001 0.00208 0.00023 0.00230 1.02676 D11 -3.14064 0.00003 0.00199 0.00027 0.00226 -3.13839 D12 -1.05873 0.00002 0.00203 0.00049 0.00253 -1.05620 D13 3.13017 -0.00002 0.00183 0.00039 0.00222 3.13240 D14 -1.03492 0.00002 0.00175 0.00043 0.00218 -1.03275 D15 1.04699 0.00002 0.00179 0.00066 0.00245 1.04944 D16 -1.06412 -0.00002 0.00204 0.00024 0.00228 -1.06184 D17 1.05397 0.00002 0.00195 0.00028 0.00223 1.05620 D18 3.13589 0.00002 0.00199 0.00051 0.00250 3.13839 D19 3.12287 -0.00001 -0.00141 0.00141 0.00001 3.12288 D20 1.01025 0.00002 -0.00125 0.00156 0.00031 1.01056 D21 -1.08587 -0.00006 -0.00138 0.00098 -0.00040 -1.08626 D22 -1.05841 -0.00001 -0.00142 0.00152 0.00010 -1.05831 D23 3.11216 0.00003 -0.00127 0.00166 0.00040 3.11255 D24 1.01604 -0.00005 -0.00139 0.00109 -0.00031 1.01573 D25 1.03045 0.00001 -0.00133 0.00152 0.00019 1.03063 D26 -1.08218 0.00004 -0.00118 0.00166 0.00049 -1.08169 D27 3.10489 -0.00004 -0.00131 0.00109 -0.00022 3.10468 D28 1.03739 -0.00001 0.00129 0.00030 0.00159 1.03898 D29 3.12999 -0.00004 0.00129 0.00015 0.00144 3.13142 D30 -1.05250 -0.00005 0.00123 0.00043 0.00165 -1.05085 D31 3.07571 0.00001 0.00068 0.00093 0.00161 3.07732 D32 -1.11488 -0.00001 0.00068 0.00078 0.00146 -1.11342 D33 0.98582 -0.00003 0.00062 0.00106 0.00168 0.98749 D34 -1.02990 0.00009 0.00136 0.00126 0.00261 -1.02728 D35 1.06270 0.00006 0.00136 0.00110 0.00246 1.06516 D36 -3.11979 0.00005 0.00130 0.00138 0.00268 -3.11711 D37 2.45831 0.00000 -0.00296 0.00154 -0.00142 2.45689 D38 0.27748 0.00003 -0.00244 0.00137 -0.00107 0.27641 D39 -1.81061 -0.00004 -0.00299 0.00086 -0.00214 -1.81275 Item Value Threshold Converged? Maximum Force 0.000237 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.006624 0.001800 NO RMS Displacement 0.001614 0.001200 NO Predicted change in Energy=-6.540657D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.416133 0.817468 1.276839 2 1 0 0.504442 1.869667 1.004205 3 1 0 -0.513806 0.648288 1.817144 4 1 0 1.272882 0.514614 1.878848 5 6 0 0.358281 -1.471948 0.371945 6 1 0 -0.528164 -1.662590 0.975070 7 1 0 0.332520 -2.062482 -0.545366 8 1 0 1.254214 -1.718065 0.942026 9 6 0 1.604909 0.289060 -0.823167 10 1 0 1.583758 -0.330401 -1.720736 11 1 0 1.597940 1.345037 -1.096267 12 1 0 2.500067 0.065957 -0.242307 13 6 0 -0.873581 0.361335 -0.802274 14 1 0 -0.772996 1.429945 -1.007524 15 1 0 -0.810703 -0.212106 -1.731895 16 7 0 0.393353 -0.010880 0.015615 17 8 0 -2.008774 0.133313 -0.063403 18 1 0 -2.460688 -0.672132 -0.349011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090527 0.000000 3 H 1.088733 1.785907 0.000000 4 H 1.090025 1.786525 1.792744 0.000000 5 C 2.462439 3.404043 2.710080 2.655876 0.000000 6 H 2.670853 3.680213 2.459563 2.966614 1.088985 7 H 3.409037 4.229956 3.694048 3.660945 1.091262 8 H 2.691358 3.665767 3.080803 2.421329 1.090075 9 C 2.470309 2.654926 3.404297 2.731666 2.466480 10 H 3.415612 3.664768 4.227789 3.710485 2.680342 11 H 2.703077 2.425481 3.665091 3.105894 3.409957 12 H 2.686141 2.964740 3.696468 2.491299 2.707343 13 C 2.488801 2.727156 2.659536 3.437909 2.501439 14 H 2.647163 2.423275 2.942265 3.654394 3.406421 15 H 3.408464 3.680982 3.663892 4.231656 2.716591 16 N 1.509094 2.127465 2.122014 2.126347 1.504301 17 O 2.853856 3.235887 2.456947 3.832362 2.892981 18 H 3.624693 4.133271 3.197825 4.506802 3.017626 6 7 8 9 10 6 H 0.000000 7 H 1.792322 0.000000 8 H 1.783548 1.783389 0.000000 9 C 3.404790 2.688103 2.695819 0.000000 10 H 3.674549 2.438687 3.020680 1.090784 0.000000 11 H 4.225705 3.676407 3.695318 1.090743 1.788088 12 H 3.693246 3.052926 2.477403 1.090174 1.783949 13 C 2.715610 2.719479 3.448767 2.479631 2.713039 14 H 3.681630 3.692263 4.221409 2.643868 3.026843 15 H 3.084055 2.477641 3.698871 2.629094 2.397407 16 N 2.120824 2.127786 2.124571 1.503791 2.129336 17 O 2.548706 3.245838 3.884016 3.695971 3.983474 18 H 2.543393 3.126282 4.069552 4.204497 4.284384 11 12 13 14 15 11 H 0.000000 12 H 1.783010 0.000000 13 C 2.676288 3.432537 0.000000 14 H 2.374116 3.627528 1.092782 0.000000 15 H 2.937734 3.641070 1.094067 1.795123 0.000000 16 N 2.127398 2.123834 1.553257 2.117347 2.131674 17 O 3.942521 4.512892 1.373532 2.024788 2.082919 18 H 4.593455 5.016497 1.947411 2.775008 2.201463 16 17 18 16 N 0.000000 17 O 2.407748 0.000000 18 H 2.952246 0.966716 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.464368 -0.352818 1.465562 2 1 0 -0.525805 -1.437856 1.555941 3 1 0 0.439393 0.011938 1.950854 4 1 0 -1.350060 0.108913 1.902034 5 6 0 -0.401644 1.506740 -0.147421 6 1 0 0.455704 1.911390 0.388398 7 1 0 -0.345784 1.759543 -1.207526 8 1 0 -1.324311 1.903287 0.276488 9 6 0 -1.571034 -0.585097 -0.730744 10 1 0 -1.521032 -0.298591 -1.782041 11 1 0 -1.537215 -1.671209 -0.636216 12 1 0 -2.493047 -0.206647 -0.288988 13 6 0 0.905155 -0.577563 -0.600359 14 1 0 0.828850 -1.656034 -0.441449 15 1 0 0.873233 -0.347423 -1.669470 16 7 0 -0.400429 0.009889 0.002100 17 8 0 2.004734 -0.085686 0.059620 18 1 0 2.456550 0.591374 -0.461908 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5525518 2.6803043 2.6733372 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.8992443243 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 150 RedAO= T NBF= 150 NBsUse= 150 1.00D-06 NBFU= 150 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=66092092. SCF Done: E(RB3LYP) = -289.394714794 A.U. after 9 cycles Convg = 0.2882D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010125 -0.000010571 0.000013445 2 1 0.000003528 0.000000170 0.000004474 3 1 0.000005733 0.000006643 -0.000004429 4 1 -0.000001330 0.000002342 0.000012375 5 6 0.000013465 0.000007318 -0.000003890 6 1 -0.000006948 -0.000000935 -0.000002552 7 1 -0.000006292 -0.000009931 -0.000005273 8 1 -0.000000085 -0.000004589 0.000002299 9 6 -0.000003299 -0.000018358 0.000024216 10 1 0.000003409 0.000001664 -0.000010032 11 1 0.000005753 0.000008699 0.000004303 12 1 0.000003014 -0.000000027 -0.000000866 13 6 0.000117929 -0.000003202 0.000067672 14 1 -0.000007025 0.000005834 -0.000034248 15 1 -0.000010279 0.000011169 -0.000021579 16 7 -0.000085389 0.000020846 -0.000044641 17 8 -0.000000280 0.000033820 0.000023975 18 1 -0.000042029 -0.000050893 -0.000025248 ------------------------------------------------------------------- Cartesian Forces: Max 0.000117929 RMS 0.000026960 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000070996 RMS 0.000013224 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 Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -4.04D-06 DEPred=-6.54D-07 R= 6.18D+00 SS= 1.41D+00 RLast= 1.02D-02 DXNew= 4.2426D-01 3.0734D-02 Trust test= 6.18D+00 RLast= 1.02D-02 DXMaxT set to 2.52D-01 ITU= 1 -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00217 0.00247 0.00338 0.00452 0.00569 Eigenvalues --- 0.04674 0.04932 0.05129 0.05457 0.05766 Eigenvalues --- 0.05785 0.05829 0.05855 0.05881 0.05909 Eigenvalues --- 0.06362 0.12200 0.13682 0.14505 0.14739 Eigenvalues --- 0.15024 0.15922 0.15981 0.15990 0.16000 Eigenvalues --- 0.16011 0.16044 0.16274 0.16833 0.17539 Eigenvalues --- 0.23479 0.25105 0.29168 0.30239 0.30797 Eigenvalues --- 0.34181 0.34572 0.34622 0.34628 0.34644 Eigenvalues --- 0.34701 0.34728 0.34784 0.34879 0.34962 Eigenvalues --- 0.35186 0.44389 0.50052 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-3.14775474D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.86489 0.08442 0.00206 0.02059 0.02804 Iteration 1 RMS(Cart)= 0.00025044 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06080 0.00000 0.00000 0.00001 0.00001 2.06081 R2 2.05741 -0.00001 0.00000 -0.00001 -0.00002 2.05739 R3 2.05985 0.00000 0.00001 0.00000 0.00001 2.05986 R4 2.85177 0.00002 -0.00002 0.00009 0.00007 2.85184 R5 2.05788 0.00000 0.00001 0.00000 0.00000 2.05789 R6 2.06219 0.00001 0.00001 0.00002 0.00002 2.06221 R7 2.05994 0.00000 0.00000 0.00001 0.00001 2.05996 R8 2.84272 0.00000 -0.00001 0.00001 0.00001 2.84272 R9 2.06128 0.00001 0.00000 0.00003 0.00003 2.06132 R10 2.06121 0.00001 0.00000 0.00003 0.00003 2.06124 R11 2.06013 0.00000 0.00000 -0.00001 -0.00001 2.06012 R12 2.84175 0.00000 0.00001 -0.00002 -0.00001 2.84174 R13 2.06506 0.00001 0.00005 0.00000 0.00004 2.06510 R14 2.06749 0.00001 0.00004 0.00000 0.00003 2.06752 R15 2.93523 -0.00006 -0.00005 -0.00032 -0.00038 2.93485 R16 2.59560 0.00004 -0.00001 0.00011 0.00010 2.59570 R17 1.82683 0.00007 0.00004 0.00009 0.00013 1.82696 A1 1.92108 0.00000 -0.00006 0.00002 -0.00004 1.92104 A2 1.92038 -0.00001 -0.00001 -0.00003 -0.00004 1.92033 A3 1.89853 0.00000 0.00002 0.00000 0.00002 1.89854 A4 1.93274 -0.00001 -0.00003 -0.00001 -0.00004 1.93270 A5 1.89291 0.00000 0.00004 -0.00002 0.00002 1.89292 A6 1.89751 0.00002 0.00004 0.00004 0.00009 1.89759 A7 1.93008 -0.00001 -0.00006 0.00005 -0.00002 1.93006 A8 1.91757 0.00000 0.00001 0.00004 0.00005 1.91762 A9 1.89674 0.00000 0.00000 -0.00009 -0.00008 1.89666 A10 1.91435 0.00000 0.00002 0.00003 0.00005 1.91440 A11 1.90396 0.00001 0.00001 -0.00002 0.00000 1.90395 A12 1.90076 0.00000 0.00001 -0.00001 0.00000 1.90076 A13 1.92160 0.00000 -0.00002 -0.00001 -0.00003 1.92157 A14 1.91573 0.00000 0.00000 0.00000 0.00000 1.91573 A15 1.90719 0.00001 0.00001 0.00001 0.00002 1.90721 A16 1.91429 0.00000 0.00000 -0.00003 -0.00003 1.91426 A17 1.90457 0.00000 0.00000 0.00001 0.00001 1.90458 A18 1.90026 0.00001 0.00001 0.00002 0.00003 1.90029 A19 1.92587 -0.00002 -0.00020 -0.00005 -0.00024 1.92563 A20 1.83191 0.00002 0.00007 0.00015 0.00022 1.83213 A21 1.91713 0.00000 0.00019 -0.00004 0.00015 1.91727 A22 1.84932 0.00001 0.00001 0.00011 0.00013 1.84945 A23 2.00156 -0.00002 0.00001 -0.00012 -0.00011 2.00145 A24 1.92953 0.00001 -0.00009 -0.00002 -0.00011 1.92942 A25 1.91295 0.00000 0.00001 -0.00003 -0.00002 1.91292 A26 1.92252 -0.00001 -0.00005 0.00000 -0.00005 1.92248 A27 1.89743 0.00001 0.00007 0.00003 0.00010 1.89752 A28 1.92264 0.00000 -0.00003 -0.00003 -0.00006 1.92258 A29 1.91608 0.00000 -0.00003 0.00007 0.00004 1.91612 A30 1.89194 0.00000 0.00003 -0.00004 -0.00001 1.89193 A31 1.94523 0.00001 0.00007 -0.00007 0.00001 1.94523 D1 3.08048 0.00000 0.00015 -0.00039 -0.00023 3.08024 D2 0.96236 0.00000 0.00021 -0.00033 -0.00011 0.96225 D3 -1.10832 0.00000 0.00016 -0.00030 -0.00014 -1.10846 D4 -1.11342 -0.00001 0.00012 -0.00038 -0.00026 -1.11367 D5 3.05166 0.00000 0.00018 -0.00032 -0.00014 3.05152 D6 0.98097 0.00000 0.00013 -0.00029 -0.00016 0.98081 D7 0.98934 0.00000 0.00013 -0.00038 -0.00024 0.98910 D8 -1.12877 0.00000 0.00019 -0.00032 -0.00012 -1.12889 D9 3.08373 0.00000 0.00014 -0.00029 -0.00015 3.08359 D10 1.02676 0.00001 0.00027 -0.00002 0.00025 1.02701 D11 -3.13839 0.00000 0.00020 -0.00005 0.00014 -3.13825 D12 -1.05620 -0.00001 0.00020 -0.00008 0.00012 -1.05608 D13 3.13240 0.00000 0.00020 -0.00002 0.00018 3.13258 D14 -1.03275 0.00000 0.00013 -0.00006 0.00007 -1.03268 D15 1.04944 -0.00001 0.00014 -0.00009 0.00005 1.04949 D16 -1.06184 0.00001 0.00025 0.00000 0.00024 -1.06160 D17 1.05620 0.00000 0.00017 -0.00004 0.00013 1.05633 D18 3.13839 0.00000 0.00018 -0.00007 0.00011 3.13850 D19 3.12288 0.00000 -0.00005 0.00036 0.00031 3.12319 D20 1.01056 0.00000 -0.00001 0.00042 0.00041 1.01097 D21 -1.08626 0.00001 0.00003 0.00037 0.00040 -1.08586 D22 -1.05831 0.00000 -0.00007 0.00036 0.00029 -1.05801 D23 3.11255 0.00000 -0.00003 0.00042 0.00039 3.11295 D24 1.01573 0.00001 0.00001 0.00037 0.00038 1.01611 D25 1.03063 0.00000 -0.00006 0.00034 0.00028 1.03091 D26 -1.08169 0.00000 -0.00002 0.00040 0.00038 -1.08131 D27 3.10468 0.00000 0.00002 0.00035 0.00037 3.10504 D28 1.03898 0.00000 0.00005 -0.00001 0.00005 1.03902 D29 3.13142 0.00001 0.00009 0.00002 0.00010 3.13153 D30 -1.05085 0.00001 0.00006 -0.00001 0.00005 -1.05080 D31 3.07732 0.00000 -0.00013 0.00006 -0.00007 3.07725 D32 -1.11342 0.00000 -0.00010 0.00008 -0.00002 -1.11343 D33 0.98749 0.00000 -0.00013 0.00006 -0.00007 0.98742 D34 -1.02728 -0.00001 -0.00016 -0.00003 -0.00020 -1.02748 D35 1.06516 -0.00001 -0.00013 -0.00001 -0.00014 1.06502 D36 -3.11711 -0.00001 -0.00016 -0.00003 -0.00019 -3.11730 D37 2.45689 -0.00003 -0.00158 -0.00005 -0.00163 2.45526 D38 0.27641 0.00001 -0.00148 0.00014 -0.00134 0.27508 D39 -1.81275 0.00000 -0.00144 0.00010 -0.00134 -1.81409 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001232 0.001800 YES RMS Displacement 0.000250 0.001200 YES Predicted change in Energy=-4.911175D-08 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) 1.0887 -DE/DX = 0.0 ! ! R3 R(1,4) 1.09 -DE/DX = 0.0 ! ! R4 R(1,16) 1.5091 -DE/DX = 0.0 ! ! R5 R(5,6) 1.089 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0913 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0901 -DE/DX = 0.0 ! ! R8 R(5,16) 1.5043 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0908 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0907 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0902 -DE/DX = 0.0 ! ! R12 R(9,16) 1.5038 -DE/DX = 0.0 ! ! R13 R(13,14) 1.0928 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0941 -DE/DX = 0.0 ! ! R15 R(13,16) 1.5533 -DE/DX = -0.0001 ! ! R16 R(13,17) 1.3735 -DE/DX = 0.0 ! ! R17 R(17,18) 0.9667 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 110.0699 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.0294 -DE/DX = 0.0 ! ! A3 A(2,1,16) 108.7776 -DE/DX = 0.0 ! ! A4 A(3,1,4) 110.7379 -DE/DX = 0.0 ! ! A5 A(3,1,16) 108.4555 -DE/DX = 0.0 ! ! A6 A(4,1,16) 108.7193 -DE/DX = 0.0 ! ! A7 A(6,5,7) 110.5855 -DE/DX = 0.0 ! ! A8 A(6,5,8) 109.8687 -DE/DX = 0.0 ! ! A9 A(6,5,16) 108.6751 -DE/DX = 0.0 ! ! A10 A(7,5,8) 109.684 -DE/DX = 0.0 ! ! A11 A(7,5,16) 109.0886 -DE/DX = 0.0 ! ! A12 A(8,5,16) 108.9055 -DE/DX = 0.0 ! ! A13 A(10,9,11) 110.0995 -DE/DX = 0.0 ! ! A14 A(10,9,12) 109.7633 -DE/DX = 0.0 ! ! A15 A(10,9,16) 109.2737 -DE/DX = 0.0 ! ! A16 A(11,9,12) 109.6807 -DE/DX = 0.0 ! ! A17 A(11,9,16) 109.1236 -DE/DX = 0.0 ! ! A18 A(12,9,16) 108.8769 -DE/DX = 0.0 ! ! A19 A(14,13,15) 110.3443 -DE/DX = 0.0 ! ! A20 A(14,13,16) 104.9608 -DE/DX = 0.0 ! ! A21 A(14,13,17) 109.8433 -DE/DX = 0.0 ! ! A22 A(15,13,16) 105.9584 -DE/DX = 0.0 ! ! A23 A(15,13,17) 114.681 -DE/DX = 0.0 ! ! A24 A(16,13,17) 110.5538 -DE/DX = 0.0 ! ! A25 A(1,16,5) 109.6038 -DE/DX = 0.0 ! ! A26 A(1,16,9) 110.1524 -DE/DX = 0.0 ! ! A27 A(1,16,13) 108.7145 -DE/DX = 0.0 ! ! A28 A(5,16,9) 110.1592 -DE/DX = 0.0 ! ! A29 A(5,16,13) 109.7831 -DE/DX = 0.0 ! ! A30 A(9,16,13) 108.4001 -DE/DX = 0.0 ! ! A31 A(13,17,18) 111.4534 -DE/DX = 0.0 ! ! D1 D(2,1,16,5) 176.4982 -DE/DX = 0.0 ! ! D2 D(2,1,16,9) 55.1393 -DE/DX = 0.0 ! ! D3 D(2,1,16,13) -63.5021 -DE/DX = 0.0 ! ! D4 D(3,1,16,5) -63.7941 -DE/DX = 0.0 ! ! D5 D(3,1,16,9) 174.847 -DE/DX = 0.0 ! ! D6 D(3,1,16,13) 56.2057 -DE/DX = 0.0 ! ! D7 D(4,1,16,5) 56.6853 -DE/DX = 0.0 ! ! D8 D(4,1,16,9) -64.6737 -DE/DX = 0.0 ! ! D9 D(4,1,16,13) 176.685 -DE/DX = 0.0 ! ! D10 D(6,5,16,1) 58.8288 -DE/DX = 0.0 ! ! D11 D(6,5,16,9) -179.8164 -DE/DX = 0.0 ! ! D12 D(6,5,16,13) -60.516 -DE/DX = 0.0 ! ! D13 D(7,5,16,1) 179.4732 -DE/DX = 0.0 ! ! D14 D(7,5,16,9) -59.172 -DE/DX = 0.0 ! ! D15 D(7,5,16,13) 60.1285 -DE/DX = 0.0 ! ! D16 D(8,5,16,1) -60.8389 -DE/DX = 0.0 ! ! D17 D(8,5,16,9) 60.5159 -DE/DX = 0.0 ! ! D18 D(8,5,16,13) 179.8163 -DE/DX = 0.0 ! ! D19 D(10,9,16,1) 178.9279 -DE/DX = 0.0 ! ! D20 D(10,9,16,5) 57.9007 -DE/DX = 0.0 ! ! D21 D(10,9,16,13) -62.2383 -DE/DX = 0.0 ! ! D22 D(11,9,16,1) -60.6366 -DE/DX = 0.0 ! ! D23 D(11,9,16,5) 178.3362 -DE/DX = 0.0 ! ! D24 D(11,9,16,13) 58.1972 -DE/DX = 0.0 ! ! D25 D(12,9,16,1) 59.051 -DE/DX = 0.0 ! ! D26 D(12,9,16,5) -61.9762 -DE/DX = 0.0 ! ! D27 D(12,9,16,13) 177.8848 -DE/DX = 0.0 ! ! D28 D(14,13,16,1) 59.5291 -DE/DX = 0.0 ! ! D29 D(14,13,16,5) 179.4174 -DE/DX = 0.0 ! ! D30 D(14,13,16,9) -60.2093 -DE/DX = 0.0 ! ! D31 D(15,13,16,1) 176.3175 -DE/DX = 0.0 ! ! D32 D(15,13,16,5) -63.7942 -DE/DX = 0.0 ! ! D33 D(15,13,16,9) 56.5791 -DE/DX = 0.0 ! ! D34 D(17,13,16,1) -58.8589 -DE/DX = 0.0 ! ! D35 D(17,13,16,5) 61.0294 -DE/DX = 0.0 ! ! D36 D(17,13,16,9) -178.5973 -DE/DX = 0.0 ! ! D37 D(14,13,17,18) 140.7695 -DE/DX = 0.0 ! ! D38 D(15,13,17,18) 15.8374 -DE/DX = 0.0 ! ! D39 D(16,13,17,18) -103.8629 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.416133 0.817468 1.276839 2 1 0 0.504442 1.869667 1.004205 3 1 0 -0.513806 0.648288 1.817144 4 1 0 1.272882 0.514614 1.878848 5 6 0 0.358281 -1.471948 0.371945 6 1 0 -0.528164 -1.662590 0.975070 7 1 0 0.332520 -2.062482 -0.545366 8 1 0 1.254214 -1.718065 0.942026 9 6 0 1.604909 0.289060 -0.823167 10 1 0 1.583758 -0.330401 -1.720736 11 1 0 1.597940 1.345037 -1.096267 12 1 0 2.500067 0.065957 -0.242307 13 6 0 -0.873581 0.361335 -0.802274 14 1 0 -0.772996 1.429945 -1.007524 15 1 0 -0.810703 -0.212106 -1.731895 16 7 0 0.393353 -0.010880 0.015615 17 8 0 -2.008774 0.133313 -0.063403 18 1 0 -2.460688 -0.672132 -0.349011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090527 0.000000 3 H 1.088733 1.785907 0.000000 4 H 1.090025 1.786525 1.792744 0.000000 5 C 2.462439 3.404043 2.710080 2.655876 0.000000 6 H 2.670853 3.680213 2.459563 2.966614 1.088985 7 H 3.409037 4.229956 3.694048 3.660945 1.091262 8 H 2.691358 3.665767 3.080803 2.421329 1.090075 9 C 2.470309 2.654926 3.404297 2.731666 2.466480 10 H 3.415612 3.664768 4.227789 3.710485 2.680342 11 H 2.703077 2.425481 3.665091 3.105894 3.409957 12 H 2.686141 2.964740 3.696468 2.491299 2.707343 13 C 2.488801 2.727156 2.659536 3.437909 2.501439 14 H 2.647163 2.423275 2.942265 3.654394 3.406421 15 H 3.408464 3.680982 3.663892 4.231656 2.716591 16 N 1.509094 2.127465 2.122014 2.126347 1.504301 17 O 2.853856 3.235887 2.456947 3.832362 2.892981 18 H 3.624693 4.133271 3.197825 4.506802 3.017626 6 7 8 9 10 6 H 0.000000 7 H 1.792322 0.000000 8 H 1.783548 1.783389 0.000000 9 C 3.404790 2.688103 2.695819 0.000000 10 H 3.674549 2.438687 3.020680 1.090784 0.000000 11 H 4.225705 3.676407 3.695318 1.090743 1.788088 12 H 3.693246 3.052926 2.477403 1.090174 1.783949 13 C 2.715610 2.719479 3.448767 2.479631 2.713039 14 H 3.681630 3.692263 4.221409 2.643868 3.026843 15 H 3.084055 2.477641 3.698871 2.629094 2.397407 16 N 2.120824 2.127786 2.124571 1.503791 2.129336 17 O 2.548706 3.245838 3.884016 3.695971 3.983474 18 H 2.543393 3.126282 4.069552 4.204497 4.284384 11 12 13 14 15 11 H 0.000000 12 H 1.783010 0.000000 13 C 2.676288 3.432537 0.000000 14 H 2.374116 3.627528 1.092782 0.000000 15 H 2.937734 3.641070 1.094067 1.795123 0.000000 16 N 2.127398 2.123834 1.553257 2.117347 2.131674 17 O 3.942521 4.512892 1.373532 2.024788 2.082919 18 H 4.593455 5.016497 1.947411 2.775008 2.201463 16 17 18 16 N 0.000000 17 O 2.407748 0.000000 18 H 2.952246 0.966716 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.464368 -0.352818 1.465562 2 1 0 -0.525805 -1.437856 1.555941 3 1 0 0.439393 0.011938 1.950854 4 1 0 -1.350060 0.108913 1.902034 5 6 0 -0.401644 1.506740 -0.147421 6 1 0 0.455704 1.911390 0.388398 7 1 0 -0.345784 1.759543 -1.207526 8 1 0 -1.324311 1.903287 0.276488 9 6 0 -1.571034 -0.585097 -0.730744 10 1 0 -1.521032 -0.298591 -1.782041 11 1 0 -1.537215 -1.671209 -0.636216 12 1 0 -2.493047 -0.206647 -0.288988 13 6 0 0.905155 -0.577563 -0.600359 14 1 0 0.828850 -1.656034 -0.441449 15 1 0 0.873233 -0.347423 -1.669470 16 7 0 -0.400429 0.009889 0.002100 17 8 0 2.004734 -0.085686 0.059620 18 1 0 2.456550 0.591374 -0.461908 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5525518 2.6803043 2.6733372 ********************************************************************** 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 -- -19.35135 -14.63749 -10.47075 -10.41271 -10.41094 Alpha occ. eigenvalues -- -10.40416 -1.24409 -1.17539 -0.92492 -0.91949 Alpha occ. eigenvalues -- -0.90383 -0.80329 -0.73462 -0.70800 -0.69722 Alpha occ. eigenvalues -- -0.66946 -0.63567 -0.60343 -0.59483 -0.58362 Alpha occ. eigenvalues -- -0.57760 -0.57475 -0.57240 -0.52934 -0.48766 Alpha virt. eigenvalues -- -0.12458 -0.09721 -0.06806 -0.06443 -0.06156 Alpha virt. eigenvalues -- -0.05044 -0.02874 -0.02501 -0.01883 -0.01200 Alpha virt. eigenvalues -- 0.00028 0.00604 0.01060 0.02302 0.03740 Alpha virt. eigenvalues -- 0.04675 0.07488 0.29051 0.29680 0.30071 Alpha virt. eigenvalues -- 0.31337 0.33231 0.37270 0.42201 0.43047 Alpha virt. eigenvalues -- 0.46486 0.53802 0.54800 0.56261 0.58429 Alpha virt. eigenvalues -- 0.59622 0.62393 0.64452 0.66458 0.66783 Alpha virt. eigenvalues -- 0.68395 0.69451 0.70823 0.72209 0.73162 Alpha virt. eigenvalues -- 0.74013 0.74219 0.75662 0.77510 0.78096 Alpha virt. eigenvalues -- 0.83386 0.89921 0.99094 1.03817 1.06064 Alpha virt. eigenvalues -- 1.19280 1.26006 1.26808 1.27811 1.30646 Alpha virt. eigenvalues -- 1.31465 1.42935 1.43204 1.55132 1.60229 Alpha virt. eigenvalues -- 1.60795 1.62959 1.63721 1.64987 1.65634 Alpha virt. eigenvalues -- 1.68967 1.69923 1.72337 1.82407 1.82533 Alpha virt. eigenvalues -- 1.83678 1.85795 1.86329 1.87875 1.89291 Alpha virt. eigenvalues -- 1.90829 1.91279 1.91715 1.93144 1.93509 Alpha virt. eigenvalues -- 2.05330 2.11108 2.11949 2.14349 2.20430 Alpha virt. eigenvalues -- 2.22429 2.23107 2.27108 2.39909 2.40665 Alpha virt. eigenvalues -- 2.41749 2.44846 2.45112 2.46133 2.47686 Alpha virt. eigenvalues -- 2.48934 2.50530 2.53005 2.63698 2.66915 Alpha virt. eigenvalues -- 2.68457 2.70207 2.73437 2.74438 2.74804 Alpha virt. eigenvalues -- 2.76832 2.81861 2.97622 3.03965 3.04958 Alpha virt. eigenvalues -- 3.06840 3.21016 3.22196 3.22356 3.23887 Alpha virt. eigenvalues -- 3.25600 3.28292 3.31124 3.33348 3.79775 Alpha virt. eigenvalues -- 3.98783 4.31193 4.33466 4.34009 4.34745 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.938332 0.389081 0.389110 0.391132 -0.046621 -0.002798 2 H 0.389081 0.506229 -0.021537 -0.024013 0.003876 0.000042 3 H 0.389110 -0.021537 0.473976 -0.022302 -0.003003 0.003211 4 H 0.391132 -0.024013 -0.022302 0.505076 -0.003236 -0.000543 5 C -0.046621 0.003876 -0.003003 -0.003236 4.942793 0.386643 6 H -0.002798 0.000042 0.003211 -0.000543 0.386643 0.498347 7 H 0.003936 -0.000202 0.000013 0.000050 0.387534 -0.023885 8 H -0.003374 0.000018 -0.000305 0.003400 0.392152 -0.021885 9 C -0.043562 -0.002733 0.003708 -0.003265 -0.042082 0.004099 10 H 0.003941 0.000044 -0.000182 -0.000010 -0.003075 0.000035 11 H -0.003443 0.003275 0.000018 -0.000320 0.004069 -0.000187 12 H -0.002418 -0.000519 0.000005 0.003078 -0.003455 -0.000054 13 C -0.039811 -0.002220 -0.005829 0.003544 -0.033141 -0.003733 14 H -0.004786 0.003711 -0.000245 -0.000042 0.004592 0.000225 15 H 0.004335 -0.000023 0.000341 -0.000158 -0.005376 0.000186 16 N 0.234234 -0.030297 -0.028655 -0.029309 0.225097 -0.032515 17 O -0.004544 -0.000236 0.011083 0.000072 -0.000070 0.010564 18 H 0.000028 0.000003 -0.000291 -0.000005 0.001970 0.000202 7 8 9 10 11 12 1 C 0.003936 -0.003374 -0.043562 0.003941 -0.003443 -0.002418 2 H -0.000202 0.000018 -0.002733 0.000044 0.003275 -0.000519 3 H 0.000013 -0.000305 0.003708 -0.000182 0.000018 0.000005 4 H 0.000050 0.003400 -0.003265 -0.000010 -0.000320 0.003078 5 C 0.387534 0.392152 -0.042082 -0.003075 0.004069 -0.003455 6 H -0.023885 -0.021885 0.004099 0.000035 -0.000187 -0.000054 7 H 0.514729 -0.023202 -0.003145 0.003254 0.000003 -0.000344 8 H -0.023202 0.493661 -0.002649 -0.000386 0.000011 0.002956 9 C -0.003145 -0.002649 4.920400 0.389129 0.389739 0.391288 10 H 0.003254 -0.000386 0.389129 0.506260 -0.023630 -0.023211 11 H 0.000003 0.000011 0.389739 -0.023630 0.501426 -0.023150 12 H -0.000344 0.002956 0.391288 -0.023211 -0.023150 0.496937 13 C -0.002096 0.003675 -0.035591 -0.003345 -0.002567 0.002799 14 H -0.000034 -0.000144 -0.000483 -0.000400 0.004617 -0.000247 15 H 0.003607 -0.000040 0.000311 0.003955 -0.000728 -0.000069 16 N -0.030454 -0.028497 0.232387 -0.029734 -0.029909 -0.027537 17 O -0.000480 0.000203 0.002109 0.000027 0.000045 -0.000081 18 H -0.000044 -0.000018 -0.000082 -0.000013 0.000004 0.000003 13 14 15 16 17 18 1 C -0.039811 -0.004786 0.004335 0.234234 -0.004544 0.000028 2 H -0.002220 0.003711 -0.000023 -0.030297 -0.000236 0.000003 3 H -0.005829 -0.000245 0.000341 -0.028655 0.011083 -0.000291 4 H 0.003544 -0.000042 -0.000158 -0.029309 0.000072 -0.000005 5 C -0.033141 0.004592 -0.005376 0.225097 -0.000070 0.001970 6 H -0.003733 0.000225 0.000186 -0.032515 0.010564 0.000202 7 H -0.002096 -0.000034 0.003607 -0.030454 -0.000480 -0.000044 8 H 0.003675 -0.000144 -0.000040 -0.028497 0.000203 -0.000018 9 C -0.035591 -0.000483 0.000311 0.232387 0.002109 -0.000082 10 H -0.003345 -0.000400 0.003955 -0.029734 0.000027 -0.000013 11 H -0.002567 0.004617 -0.000728 -0.029909 0.000045 0.000004 12 H 0.002799 -0.000247 -0.000069 -0.027537 -0.000081 0.000003 13 C 4.733955 0.402660 0.386324 0.165850 0.274843 -0.025489 14 H 0.402660 0.530527 -0.033439 -0.048968 -0.037713 0.005456 15 H 0.386324 -0.033439 0.556217 -0.039495 -0.025097 -0.011214 16 N 0.165850 -0.048968 -0.039495 6.962889 -0.062529 0.000476 17 O 0.274843 -0.037713 -0.025097 -0.062529 8.022361 0.297604 18 H -0.025489 0.005456 -0.011214 0.000476 0.297604 0.376996 Mulliken atomic charges: 1 1 C -0.202771 2 H 0.175500 3 H 0.200884 4 H 0.176850 5 C -0.208669 6 H 0.182046 7 H 0.170761 8 H 0.184424 9 C -0.199580 10 H 0.177341 11 H 0.180728 12 H 0.184016 13 C 0.180172 14 H 0.174714 15 H 0.160364 16 N -0.403032 17 O -0.488161 18 H 0.354412 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.350462 5 C 0.328563 9 C 0.342506 13 C 0.515250 16 N -0.403032 17 O -0.133749 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 608.5153 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4708 Y= 0.7639 Z= -1.3463 Tot= 2.1352 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4175 YY= -30.0564 ZZ= -30.4698 XY= 2.7741 XZ= -3.0912 YZ= -0.3289 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2304 YY= -0.4085 ZZ= -0.8219 XY= 2.7741 XZ= -3.0912 YZ= -0.3289 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.8228 YYY= 1.1941 ZZZ= 0.5384 XYY= 1.6221 XXY= 7.6107 XXZ= -7.9781 XZZ= 0.8427 YZZ= -0.3177 YYZ= -0.6513 XYZ= -1.4950 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -301.3268 YYYY= -175.2942 ZZZZ= -175.7542 XXXY= 22.6143 XXXZ= -16.6032 YYYX= 1.2753 YYYZ= -1.2115 ZZZX= -2.0317 ZZZY= -3.1060 XXYY= -82.0264 XXZZ= -82.7384 YYZZ= -62.6929 XXYZ= 1.0026 YYXZ= -1.2493 ZZXY= 1.6051 N-N= 2.848992443243D+02 E-N=-1.231884702145D+03 KE= 2.866401927381D+02 1\1\GINC-CX1-14-33-2\FOpt\RB3LYP\6-31G(d,p)\C4H12N1O1(1+)\SCAN-USER-1\ 25-Jan-2013\0\\# opt rb3lyp/6-31g(d,p) geom=connectivity\\Title Card R equired\\1,1\C,0.4161332594,0.8174684344,1.2768387725\H,0.5044416124,1 .8696672092,1.0042052388\H,-0.5138057085,0.6482877922,1.8171442273\H,1 .2728822837,0.5146135224,1.8788480679\C,0.3582805507,-1.471947708,0.37 19449378\H,-0.5281644633,-1.6625901427,0.9750700037\H,0.3325200541,-2. 0624818594,-0.5453658718\H,1.2542140451,-1.7180645437,0.9420258856\C,1 .6049091566,0.2890602985,-0.823166508\H,1.5837577913,-0.3304014239,-1. 7207356094\H,1.5979404151,1.3450373208,-1.096266726\H,2.500066648,0.06 59569233,-0.2423069961\C,-0.8735805208,0.3613347876,-0.8022744705\H,-0 .7729963176,1.429945145,-1.0075244014\H,-0.8107031179,-0.2121056693,-1 .7318949411\N,0.393352581,-0.0108796456,0.0156149918\O,-2.0087742908,0 .1333131396,-0.063403358\H,-2.4606879786,-0.6721315804,-0.3490112432\\ Version=EM64L-G09RevC.01\State=1-A\HF=-289.3947148\RMSD=2.882e-09\RMSF =2.696e-05\Dipole=0.5882505,-0.4681313,-0.3748521\Quadrupole=0.865266, -0.2626927,-0.6025734,2.6875699,1.5488202,0.1858579\PG=C01 [X(C4H12N1O 1)]\\@ CONFIDENCE IS WHAT YOU FEEL BEFORE YOU FULLY COMPREHEND THE SITUATION. Job cpu time: 0 days 0 hours 11 minutes 5.3 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 25 14:22:29 2013.