Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/69726/Gau-5373.inp -scrdir=/home/scan-user-1/run/69726/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 5374. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 21-Jan-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3661768.cx1b/rwf --------------------------------------------------------- # opt=tight freq b3lyp/6-31g(d,p) integral=grid=ultrafine --------------------------------------------------------- 1/7=10,14=-1,18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------ [N(CH3)3(CH2OH)]+ Opt and freq ------------------------------ Charge = 1 Multiplicity = 1 Symbolic Z-Matrix: N -0.40031 -0.00986 -0.0021 C 0.90494 0.57516 0.60265 H 0.82872 1.65438 0.44861 C -0.46454 0.35889 -1.4641 H 0.43923 -0.0036 -1.95104 H -1.35022 -0.10117 -1.90238 H -0.52619 1.44429 -1.54988 C -0.40137 -1.50739 0.14122 H -0.34566 -1.76448 1.2003 H -1.32387 -1.90219 -0.28468 H 0.45623 -1.90966 -0.39601 C -1.57104 0.58185 0.7332 H -1.52125 0.29068 1.78324 H -1.53723 1.66839 0.64363 H -2.49301 0.20544 0.28962 H 0.87333 0.34054 1.67084 H 2.45739 -0.59217 0.46002 O 2.00459 0.08594 -0.05943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5529 estimate D2E/DX2 ! ! R2 R(1,4) 1.5092 estimate D2E/DX2 ! ! R3 R(1,8) 1.5044 estimate D2E/DX2 ! ! R4 R(1,12) 1.5038 estimate D2E/DX2 ! ! R5 R(2,3) 1.0928 estimate D2E/DX2 ! ! R6 R(2,16) 1.0941 estimate D2E/DX2 ! ! R7 R(2,18) 1.3736 estimate D2E/DX2 ! ! R8 R(4,5) 1.0887 estimate D2E/DX2 ! ! R9 R(4,6) 1.09 estimate D2E/DX2 ! ! R10 R(4,7) 1.0905 estimate D2E/DX2 ! ! R11 R(8,9) 1.0913 estimate D2E/DX2 ! ! R12 R(8,10) 1.0901 estimate D2E/DX2 ! ! R13 R(8,11) 1.089 estimate D2E/DX2 ! ! R14 R(12,13) 1.0908 estimate D2E/DX2 ! ! R15 R(12,14) 1.0907 estimate D2E/DX2 ! ! R16 R(12,15) 1.0902 estimate D2E/DX2 ! ! R17 R(17,18) 0.9668 estimate D2E/DX2 ! ! A1 A(2,1,4) 108.7219 estimate D2E/DX2 ! ! A2 A(2,1,8) 109.7853 estimate D2E/DX2 ! ! A3 A(2,1,12) 108.4034 estimate D2E/DX2 ! ! A4 A(4,1,8) 109.6023 estimate D2E/DX2 ! ! A5 A(4,1,12) 110.1456 estimate D2E/DX2 ! ! A6 A(8,1,12) 110.1547 estimate D2E/DX2 ! ! A7 A(1,2,3) 104.982 estimate D2E/DX2 ! ! A8 A(1,2,16) 105.9697 estimate D2E/DX2 ! ! A9 A(1,2,18) 110.5478 estimate D2E/DX2 ! ! A10 A(3,2,16) 110.3266 estimate D2E/DX2 ! ! A11 A(3,2,18) 109.853 estimate D2E/DX2 ! ! A12 A(16,2,18) 114.6656 estimate D2E/DX2 ! ! A13 A(1,4,5) 108.4577 estimate D2E/DX2 ! ! A14 A(1,4,6) 108.7216 estimate D2E/DX2 ! ! A15 A(1,4,7) 108.7721 estimate D2E/DX2 ! ! A16 A(5,4,6) 110.7404 estimate D2E/DX2 ! ! A17 A(5,4,7) 110.0675 estimate D2E/DX2 ! ! A18 A(6,4,7) 110.0301 estimate D2E/DX2 ! ! A19 A(1,8,9) 109.0831 estimate D2E/DX2 ! ! A20 A(1,8,10) 108.8996 estimate D2E/DX2 ! ! A21 A(1,8,11) 108.673 estimate D2E/DX2 ! ! A22 A(9,8,10) 109.6975 estimate D2E/DX2 ! ! A23 A(9,8,11) 110.5823 estimate D2E/DX2 ! ! A24 A(10,8,11) 109.8716 estimate D2E/DX2 ! ! A25 A(1,12,13) 109.2761 estimate D2E/DX2 ! ! A26 A(1,12,14) 109.1274 estimate D2E/DX2 ! ! A27 A(1,12,15) 108.88 estimate D2E/DX2 ! ! A28 A(13,12,14) 110.0928 estimate D2E/DX2 ! ! A29 A(13,12,15) 109.7629 estimate D2E/DX2 ! ! A30 A(14,12,15) 109.6786 estimate D2E/DX2 ! ! A31 A(2,18,17) 111.4551 estimate D2E/DX2 ! ! D1 D(4,1,2,3) 59.5396 estimate D2E/DX2 ! ! D2 D(4,1,2,16) 176.3227 estimate D2E/DX2 ! ! D3 D(4,1,2,18) -58.8689 estimate D2E/DX2 ! ! D4 D(8,1,2,3) 179.4319 estimate D2E/DX2 ! ! D5 D(8,1,2,16) -63.785 estimate D2E/DX2 ! ! D6 D(8,1,2,18) 61.0234 estimate D2E/DX2 ! ! D7 D(12,1,2,3) -60.1969 estimate D2E/DX2 ! ! D8 D(12,1,2,16) 56.5862 estimate D2E/DX2 ! ! D9 D(12,1,2,18) -178.6054 estimate D2E/DX2 ! ! D10 D(2,1,4,5) 56.2012 estimate D2E/DX2 ! ! D11 D(2,1,4,6) 176.6863 estimate D2E/DX2 ! ! D12 D(2,1,4,7) -63.5017 estimate D2E/DX2 ! ! D13 D(8,1,4,5) -63.8048 estimate D2E/DX2 ! ! D14 D(8,1,4,6) 56.6803 estimate D2E/DX2 ! ! D15 D(8,1,4,7) 176.4923 estimate D2E/DX2 ! ! D16 D(12,1,4,5) 174.8472 estimate D2E/DX2 ! ! D17 D(12,1,4,6) -64.6677 estimate D2E/DX2 ! ! D18 D(12,1,4,7) 55.1442 estimate D2E/DX2 ! ! D19 D(2,1,8,9) 60.1393 estimate D2E/DX2 ! ! D20 D(2,1,8,10) 179.8368 estimate D2E/DX2 ! ! D21 D(2,1,8,11) -60.4966 estimate D2E/DX2 ! ! D22 D(4,1,8,9) 179.4936 estimate D2E/DX2 ! ! D23 D(4,1,8,10) -60.8089 estimate D2E/DX2 ! ! D24 D(4,1,8,11) 58.8577 estimate D2E/DX2 ! ! D25 D(12,1,8,9) -59.1639 estimate D2E/DX2 ! ! D26 D(12,1,8,10) 60.5337 estimate D2E/DX2 ! ! D27 D(12,1,8,11) -179.7997 estimate D2E/DX2 ! ! D28 D(2,1,12,13) -62.2598 estimate D2E/DX2 ! ! D29 D(2,1,12,14) 58.1713 estimate D2E/DX2 ! ! D30 D(2,1,12,15) 177.8605 estimate D2E/DX2 ! ! D31 D(4,1,12,13) 178.8993 estimate D2E/DX2 ! ! D32 D(4,1,12,14) -60.6696 estimate D2E/DX2 ! ! D33 D(4,1,12,15) 59.0196 estimate D2E/DX2 ! ! D34 D(8,1,12,13) 57.8813 estimate D2E/DX2 ! ! D35 D(8,1,12,14) 178.3124 estimate D2E/DX2 ! ! D36 D(8,1,12,15) -61.9984 estimate D2E/DX2 ! ! D37 D(1,2,18,17) -103.9624 estimate D2E/DX2 ! ! D38 D(3,2,18,17) 140.6419 estimate D2E/DX2 ! ! D39 D(16,2,18,17) 15.7374 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 7 0 -0.400306 -0.009860 -0.002095 2 6 0 0.904938 0.575156 0.602646 3 1 0 0.828719 1.654383 0.448605 4 6 0 -0.464536 0.358889 -1.464098 5 1 0 0.439232 -0.003596 -1.951039 6 1 0 -1.350215 -0.101174 -1.902379 7 1 0 -0.526187 1.444288 -1.549884 8 6 0 -0.401368 -1.507385 0.141220 9 1 0 -0.345664 -1.764477 1.200304 10 1 0 -1.323867 -1.902190 -0.284677 11 1 0 0.456231 -1.909661 -0.396011 12 6 0 -1.571040 0.581849 0.733204 13 1 0 -1.521246 0.290681 1.783238 14 1 0 -1.537228 1.668386 0.643629 15 1 0 -2.493007 0.205439 0.289622 16 1 0 0.873331 0.340537 1.670840 17 1 0 2.457395 -0.592168 0.460020 18 8 0 2.004585 0.085939 -0.059429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.552938 0.000000 3 H 2.117389 1.092826 0.000000 4 C 1.509157 2.488707 2.647498 0.000000 5 H 2.122085 2.659538 2.942598 1.088716 0.000000 6 H 2.126439 3.437774 3.654704 1.090035 1.792766 7 H 2.127450 2.727067 2.423606 1.090528 1.785869 8 C 1.504367 2.501265 3.406520 2.462522 2.710265 9 H 2.127776 2.719390 3.692266 3.409084 3.694283 10 H 2.124554 3.448501 4.221438 2.691089 3.080575 11 H 2.120865 2.715321 3.681648 2.671131 2.459977 12 C 1.503796 2.479427 2.643893 2.470263 3.404277 13 H 2.129377 2.713133 3.027088 3.415623 4.227872 14 H 2.127454 2.676006 2.374013 2.703325 3.665272 15 H 2.123876 3.432303 3.627475 2.685847 3.696253 16 H 2.131582 1.094113 1.795004 3.408528 3.663997 17 H 2.952810 1.947591 2.774835 3.625523 3.198844 18 O 2.407481 1.373645 2.025037 2.853797 2.456936 6 7 8 9 10 6 H 0.000000 7 H 1.786541 0.000000 8 C 2.655944 3.404084 0.000000 9 H 3.660921 4.229929 1.091264 0.000000 10 H 2.421015 3.665509 1.090075 1.783540 0.000000 11 H 2.966988 3.680427 1.088999 1.792299 1.783592 12 C 2.731590 2.654809 2.466470 2.687931 2.695853 13 H 3.710333 3.664786 2.680185 2.438335 3.020582 14 H 3.106199 2.425680 3.410002 3.676175 3.695442 15 H 2.490954 2.964272 2.707534 3.053030 2.477662 16 H 4.231685 3.681030 2.716507 2.477587 3.698858 17 H 4.507760 4.133839 3.018573 3.127214 4.070464 18 O 3.832252 3.235950 2.892672 3.245711 3.883553 11 12 13 14 15 11 H 0.000000 12 C 3.404787 0.000000 13 H 3.674377 1.090793 0.000000 14 H 4.225772 1.090747 1.788025 0.000000 15 H 3.693473 1.090171 1.783949 1.782989 0.000000 16 H 3.083705 2.629133 2.397732 2.937540 3.641187 17 H 2.544255 4.204906 4.284847 4.593564 5.017140 18 O 2.548158 3.695847 3.983569 3.942444 4.512699 16 17 18 16 H 0.000000 17 H 2.201200 0.000000 18 O 2.082879 0.966795 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 7 0 -0.400306 0.009860 0.002095 2 6 0 0.904938 -0.575156 -0.602646 3 1 0 0.828719 -1.654383 -0.448605 4 6 0 -0.464536 -0.358889 1.464098 5 1 0 0.439232 0.003596 1.951039 6 1 0 -1.350215 0.101174 1.902379 7 1 0 -0.526187 -1.444288 1.549884 8 6 0 -0.401368 1.507385 -0.141220 9 1 0 -0.345664 1.764477 -1.200304 10 1 0 -1.323867 1.902190 0.284677 11 1 0 0.456231 1.909661 0.396011 12 6 0 -1.571040 -0.581849 -0.733204 13 1 0 -1.521246 -0.290681 -1.783238 14 1 0 -1.537228 -1.668386 -0.643629 15 1 0 -2.493007 -0.205439 -0.289622 16 1 0 0.873331 -0.340537 -1.670840 17 1 0 2.457395 0.592168 -0.460020 18 8 0 2.004585 -0.085939 0.059429 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5525833 2.6804326 2.6735472 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 284.9019197034 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=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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=66347254. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.394707159 A.U. after 12 cycles Convg = 0.4755D-08 -V/T = 2.0096 ********************************************************************** 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 -- -19.35130 -14.63751 -10.47074 -10.41272 -10.41093 Alpha occ. eigenvalues -- -10.40417 -1.24403 -1.17539 -0.92491 -0.91949 Alpha occ. eigenvalues -- -0.90385 -0.80328 -0.73458 -0.70801 -0.69722 Alpha occ. eigenvalues -- -0.66944 -0.63565 -0.60342 -0.59481 -0.58363 Alpha occ. eigenvalues -- -0.57758 -0.57475 -0.57241 -0.52931 -0.48762 Alpha virt. eigenvalues -- -0.12458 -0.09722 -0.06801 -0.06444 -0.06154 Alpha virt. eigenvalues -- -0.05043 -0.02874 -0.02501 -0.01878 -0.01201 Alpha virt. eigenvalues -- 0.00027 0.00600 0.01063 0.02302 0.03739 Alpha virt. eigenvalues -- 0.04674 0.07485 0.29050 0.29680 0.30070 Alpha virt. eigenvalues -- 0.31337 0.33231 0.37272 0.42204 0.43048 Alpha virt. eigenvalues -- 0.46486 0.53802 0.54799 0.56261 0.58431 Alpha virt. eigenvalues -- 0.59622 0.62393 0.64453 0.66461 0.66785 Alpha virt. eigenvalues -- 0.68395 0.69451 0.70826 0.72209 0.73162 Alpha virt. eigenvalues -- 0.74012 0.74220 0.75658 0.77511 0.78096 Alpha virt. eigenvalues -- 0.83385 0.89921 0.99103 1.03814 1.06066 Alpha virt. eigenvalues -- 1.19270 1.26013 1.26808 1.27808 1.30650 Alpha virt. eigenvalues -- 1.31472 1.42941 1.43195 1.55168 1.60227 Alpha virt. eigenvalues -- 1.60800 1.62957 1.63723 1.64984 1.65630 Alpha virt. eigenvalues -- 1.68969 1.69918 1.72334 1.82405 1.82531 Alpha virt. eigenvalues -- 1.83680 1.85788 1.86328 1.87876 1.89289 Alpha virt. eigenvalues -- 1.90829 1.91282 1.91710 1.93143 1.93507 Alpha virt. eigenvalues -- 2.05322 2.11107 2.11940 2.14358 2.20437 Alpha virt. eigenvalues -- 2.22426 2.23111 2.27110 2.39901 2.40663 Alpha virt. eigenvalues -- 2.41754 2.44846 2.45107 2.46134 2.47683 Alpha virt. eigenvalues -- 2.48936 2.50535 2.52998 2.63701 2.66911 Alpha virt. eigenvalues -- 2.68461 2.70208 2.73449 2.74433 2.74800 Alpha virt. eigenvalues -- 2.76837 2.81848 2.97621 3.03961 3.04958 Alpha virt. eigenvalues -- 3.06836 3.21017 3.22190 3.22353 3.23885 Alpha virt. eigenvalues -- 3.25581 3.28285 3.31120 3.33355 3.79778 Alpha virt. eigenvalues -- 3.98783 4.31197 4.33468 4.34011 4.34742 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.962717 0.165949 -0.048984 0.234249 -0.028647 -0.029299 2 C 0.165949 4.733952 0.402656 -0.039816 -0.005828 0.003544 3 H -0.048984 0.402656 0.530591 -0.004792 -0.000244 -0.000042 4 C 0.234249 -0.039816 -0.004792 4.938374 0.389110 0.391125 5 H -0.028647 -0.005828 -0.000244 0.389110 0.473932 -0.022297 6 H -0.029299 0.003544 -0.000042 0.391125 -0.022297 0.505056 7 H -0.030302 -0.002216 0.003710 0.389079 -0.021539 -0.024011 8 C 0.225065 -0.033155 0.004592 -0.046601 -0.002999 -0.003239 9 H -0.030459 -0.002093 -0.000034 0.003935 0.000013 0.000050 10 H -0.028503 0.003676 -0.000144 -0.003375 -0.000305 0.003400 11 H -0.032505 -0.003736 0.000225 -0.002795 0.003206 -0.000542 12 C 0.232397 -0.035607 -0.000486 -0.043567 0.003707 -0.003269 13 H -0.029729 -0.003344 -0.000400 0.003940 -0.000182 -0.000010 14 H -0.029905 -0.002567 0.004619 -0.003443 0.000018 -0.000320 15 H -0.027535 0.002800 -0.000247 -0.002418 0.000006 0.003079 16 H -0.039465 0.386329 -0.033459 0.004336 0.000340 -0.000158 17 H 0.000487 -0.025472 0.005451 0.000029 -0.000291 -0.000005 18 O -0.062536 0.274738 -0.037710 -0.004548 0.011079 0.000072 7 8 9 10 11 12 1 N -0.030302 0.225065 -0.030459 -0.028503 -0.032505 0.232397 2 C -0.002216 -0.033155 -0.002093 0.003676 -0.003736 -0.035607 3 H 0.003710 0.004592 -0.000034 -0.000144 0.000225 -0.000486 4 C 0.389079 -0.046601 0.003935 -0.003375 -0.002795 -0.043567 5 H -0.021539 -0.002999 0.000013 -0.000305 0.003206 0.003707 6 H -0.024011 -0.003239 0.000050 0.003400 -0.000542 -0.003269 7 H 0.506219 0.003876 -0.000202 0.000018 0.000042 -0.002729 8 C 0.003876 4.942759 0.387532 0.392151 0.386637 -0.042080 9 H -0.000202 0.387532 0.514751 -0.023195 -0.023888 -0.003148 10 H 0.000018 0.392151 -0.023195 0.493686 -0.021883 -0.002647 11 H 0.000042 0.386637 -0.023888 -0.021883 0.498283 0.004098 12 C -0.002729 -0.042080 -0.003148 -0.002647 0.004098 4.920431 13 H 0.000044 -0.003078 0.003256 -0.000386 0.000035 0.389129 14 H 0.003274 0.004068 0.000003 0.000010 -0.000187 0.389734 15 H -0.000520 -0.003453 -0.000343 0.002953 -0.000054 0.391292 16 H -0.000023 -0.005384 0.003608 -0.000040 0.000186 0.000308 17 H 0.000003 0.001963 -0.000044 -0.000018 0.000198 -0.000082 18 O -0.000236 -0.000082 -0.000481 0.000203 0.010583 0.002111 13 14 15 16 17 18 1 N -0.029729 -0.029905 -0.027535 -0.039465 0.000487 -0.062536 2 C -0.003344 -0.002567 0.002800 0.386329 -0.025472 0.274738 3 H -0.000400 0.004619 -0.000247 -0.033459 0.005451 -0.037710 4 C 0.003940 -0.003443 -0.002418 0.004336 0.000029 -0.004548 5 H -0.000182 0.000018 0.000006 0.000340 -0.000291 0.011079 6 H -0.000010 -0.000320 0.003079 -0.000158 -0.000005 0.000072 7 H 0.000044 0.003274 -0.000520 -0.000023 0.000003 -0.000236 8 C -0.003078 0.004068 -0.003453 -0.005384 0.001963 -0.000082 9 H 0.003256 0.000003 -0.000343 0.003608 -0.000044 -0.000481 10 H -0.000386 0.000010 0.002953 -0.000040 -0.000018 0.000203 11 H 0.000035 -0.000187 -0.000054 0.000186 0.000198 0.010583 12 C 0.389129 0.389734 0.391292 0.000308 -0.000082 0.002111 13 H 0.506255 -0.023634 -0.023208 0.003951 -0.000013 0.000026 14 H -0.023634 0.501435 -0.023153 -0.000729 0.000004 0.000045 15 H -0.023208 -0.023153 0.496925 -0.000068 0.000003 -0.000081 16 H 0.003951 -0.000729 -0.000068 0.556244 -0.011221 -0.025097 17 H -0.000013 0.000004 0.000003 -0.011221 0.376981 0.297580 18 O 0.000026 0.000045 -0.000081 -0.025097 0.297580 8.022651 Mulliken atomic charges: 1 1 N -0.402996 2 C 0.180190 3 H 0.174697 4 C -0.202822 5 H 0.200922 6 H 0.176867 7 H 0.175512 8 C -0.208572 9 H 0.170738 10 H 0.184396 11 H 0.182096 12 C -0.199591 13 H 0.177345 14 H 0.180726 15 H 0.184023 16 H 0.160343 17 H 0.354446 18 O -0.488319 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.402996 2 C 0.515230 4 C 0.350478 8 C 0.328659 12 C 0.342503 18 O -0.133873 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 608.4953 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4700 Y= 0.7679 Z= -1.3442 Tot= 2.1348 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4099 YY= -30.0573 ZZ= -30.4705 XY= 2.7839 XZ= -3.0848 YZ= -0.3264 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2360 YY= -0.4114 ZZ= -0.8247 XY= 2.7839 XZ= -3.0848 YZ= -0.3264 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.8546 YYY= 1.1997 ZZZ= 0.5365 XYY= 1.6290 XXY= 7.6355 XXZ= -7.9593 XZZ= 0.8316 YZZ= -0.3255 YYZ= -0.6442 XYZ= -1.4918 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -301.1943 YYYY= -175.2727 ZZZZ= -175.8061 XXXY= 22.6721 XXXZ= -16.5509 YYYX= 1.2872 YYYZ= -1.1494 ZZZX= -2.0149 ZZZY= -3.1564 XXYY= -82.0493 XXZZ= -82.7142 YYZZ= -62.6757 XXYZ= 1.0078 YYXZ= -1.2582 ZZXY= 1.6017 N-N= 2.849019197034D+02 E-N=-1.231890266640D+03 KE= 2.866398954457D+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 7 0.000090034 0.000021238 0.000077257 2 6 -0.000015475 -0.000009146 -0.000041457 3 1 -0.000010071 0.000023912 0.000004502 4 6 -0.000044056 -0.000014394 0.000005313 5 1 -0.000002994 0.000010048 -0.000029669 6 1 -0.000018066 0.000004666 -0.000004265 7 1 0.000029158 0.000000346 -0.000038301 8 6 -0.000012101 -0.000026264 0.000011986 9 1 0.000006092 0.000038025 -0.000002039 10 1 0.000012494 0.000019140 -0.000005731 11 1 -0.000012394 0.000012837 0.000005284 12 6 -0.000028272 0.000020776 -0.000011507 13 1 0.000002278 -0.000009283 -0.000006758 14 1 0.000021345 -0.000042013 0.000025704 15 1 0.000002625 -0.000021817 -0.000019087 16 1 -0.000000345 -0.000019293 0.000017534 17 1 -0.000038250 0.000019143 -0.000009647 18 8 0.000017998 -0.000027921 0.000020882 ------------------------------------------------------------------- Cartesian Forces: Max 0.000090034 RMS 0.000025766 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000066660 RMS 0.000020710 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00248 0.00311 0.00319 0.02040 Eigenvalues --- 0.04604 0.04792 0.04925 0.05251 0.05815 Eigenvalues --- 0.05853 0.05866 0.05870 0.05892 0.05899 Eigenvalues --- 0.06411 0.11091 0.13798 0.14297 0.14507 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22172 0.27403 0.31435 0.31923 0.31982 Eigenvalues --- 0.34342 0.34488 0.34667 0.34721 0.34726 Eigenvalues --- 0.34752 0.34793 0.34804 0.34809 0.34929 Eigenvalues --- 0.34961 0.50283 0.54037 RFO step: Lambda=-7.45809290D-07 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00157772 RMS(Int)= 0.00000212 Iteration 2 RMS(Cart)= 0.00000222 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93463 -0.00005 0.00000 -0.00017 -0.00017 2.93446 R2 2.85189 0.00007 0.00000 0.00021 0.00021 2.85210 R3 2.84284 -0.00004 0.00000 -0.00013 -0.00013 2.84271 R4 2.84176 -0.00002 0.00000 -0.00008 -0.00008 2.84169 R5 2.06514 0.00002 0.00000 0.00007 0.00007 2.06521 R6 2.06757 0.00002 0.00000 0.00006 0.00006 2.06764 R7 2.59581 -0.00002 0.00000 -0.00004 -0.00004 2.59578 R8 2.05738 0.00001 0.00000 0.00002 0.00002 2.05740 R9 2.05987 0.00001 0.00000 0.00004 0.00004 2.05991 R10 2.06080 0.00000 0.00000 0.00001 0.00001 2.06081 R11 2.06219 -0.00001 0.00000 -0.00003 -0.00003 2.06216 R12 2.05994 -0.00001 0.00000 -0.00004 -0.00004 2.05990 R13 2.05791 -0.00002 0.00000 -0.00005 -0.00005 2.05786 R14 2.06130 0.00000 0.00000 -0.00001 -0.00001 2.06129 R15 2.06121 -0.00004 0.00000 -0.00012 -0.00012 2.06109 R16 2.06012 0.00001 0.00000 0.00004 0.00004 2.06016 R17 1.82698 -0.00004 0.00000 -0.00007 -0.00007 1.82691 A1 1.89755 0.00002 0.00000 0.00042 0.00042 1.89798 A2 1.91612 -0.00001 0.00000 -0.00009 -0.00009 1.91602 A3 1.89200 0.00001 0.00000 0.00017 0.00017 1.89217 A4 1.91292 0.00001 0.00000 -0.00003 -0.00003 1.91289 A5 1.92240 -0.00001 0.00000 -0.00004 -0.00004 1.92237 A6 1.92256 -0.00002 0.00000 -0.00042 -0.00042 1.92214 A7 1.83228 0.00001 0.00000 0.00015 0.00015 1.83243 A8 1.84952 -0.00001 0.00000 -0.00019 -0.00019 1.84933 A9 1.92942 -0.00001 0.00000 -0.00008 -0.00008 1.92934 A10 1.92556 0.00000 0.00000 0.00006 0.00006 1.92562 A11 1.91730 0.00002 0.00000 0.00028 0.00028 1.91757 A12 2.00129 0.00000 0.00000 -0.00019 -0.00019 2.00110 A13 1.89294 0.00004 0.00000 0.00021 0.00021 1.89315 A14 1.89755 -0.00001 0.00000 -0.00004 -0.00004 1.89751 A15 1.89843 0.00005 0.00000 0.00030 0.00030 1.89873 A16 1.93279 -0.00001 0.00000 -0.00008 -0.00008 1.93271 A17 1.92104 -0.00004 0.00000 -0.00031 -0.00031 1.92073 A18 1.92039 -0.00002 0.00000 -0.00006 -0.00006 1.92032 A19 1.90386 -0.00005 0.00000 -0.00031 -0.00031 1.90355 A20 1.90066 -0.00001 0.00000 -0.00007 -0.00007 1.90058 A21 1.89670 0.00000 0.00000 0.00000 0.00000 1.89670 A22 1.91458 0.00003 0.00000 0.00020 0.00020 1.91478 A23 1.93002 0.00002 0.00000 0.00011 0.00011 1.93014 A24 1.91762 0.00001 0.00000 0.00007 0.00007 1.91769 A25 1.90723 -0.00001 0.00000 -0.00010 -0.00010 1.90713 A26 1.90463 0.00000 0.00000 0.00003 0.00003 1.90466 A27 1.90031 -0.00003 0.00000 -0.00019 -0.00019 1.90012 A28 1.92148 0.00000 0.00000 -0.00002 -0.00002 1.92146 A29 1.91572 0.00001 0.00000 0.00003 0.00003 1.91575 A30 1.91425 0.00003 0.00000 0.00026 0.00026 1.91451 A31 1.94526 -0.00004 0.00000 -0.00024 -0.00024 1.94502 D1 1.03916 0.00000 0.00000 -0.00051 -0.00051 1.03865 D2 3.07741 0.00001 0.00000 -0.00047 -0.00047 3.07694 D3 -1.02746 -0.00002 0.00000 -0.00088 -0.00088 -1.02834 D4 3.13168 0.00002 0.00000 -0.00035 -0.00035 3.13133 D5 -1.11326 0.00002 0.00000 -0.00030 -0.00030 -1.11356 D6 1.06506 0.00000 0.00000 -0.00072 -0.00072 1.06434 D7 -1.05063 -0.00001 0.00000 -0.00081 -0.00081 -1.05144 D8 0.98762 -0.00001 0.00000 -0.00077 -0.00077 0.98685 D9 -3.11725 -0.00003 0.00000 -0.00118 -0.00118 -3.11843 D10 0.98090 0.00000 0.00000 0.00350 0.00350 0.98439 D11 3.08376 0.00000 0.00000 0.00350 0.00350 3.08726 D12 -1.10831 0.00000 0.00000 0.00358 0.00358 -1.10474 D13 -1.11360 0.00000 0.00000 0.00337 0.00337 -1.11023 D14 0.98926 0.00000 0.00000 0.00338 0.00338 0.99263 D15 3.08037 0.00000 0.00000 0.00345 0.00345 3.08382 D16 3.05166 0.00002 0.00000 0.00394 0.00394 3.05560 D17 -1.12866 0.00002 0.00000 0.00394 0.00394 -1.12472 D18 0.96245 0.00003 0.00000 0.00402 0.00402 0.96646 D19 1.04963 -0.00001 0.00000 -0.00006 -0.00006 1.04957 D20 3.13874 -0.00001 0.00000 -0.00004 -0.00004 3.13870 D21 -1.05586 -0.00001 0.00000 0.00000 0.00000 -1.05587 D22 3.13275 0.00001 0.00000 0.00039 0.00039 3.13314 D23 -1.06132 0.00001 0.00000 0.00040 0.00040 -1.06091 D24 1.02726 0.00002 0.00000 0.00044 0.00044 1.02770 D25 -1.03260 -0.00001 0.00000 0.00005 0.00005 -1.03255 D26 1.05651 -0.00001 0.00000 0.00007 0.00007 1.05658 D27 -3.13810 0.00000 0.00000 0.00010 0.00010 -3.13799 D28 -1.08664 0.00001 0.00000 -0.00212 -0.00212 -1.08876 D29 1.01528 0.00000 0.00000 -0.00219 -0.00219 1.01309 D30 3.10425 0.00001 0.00000 -0.00198 -0.00198 3.10227 D31 3.12238 -0.00002 0.00000 -0.00271 -0.00271 3.11967 D32 -1.05888 -0.00003 0.00000 -0.00279 -0.00279 -1.06167 D33 1.03009 -0.00001 0.00000 -0.00257 -0.00257 1.02751 D34 1.01022 -0.00001 0.00000 -0.00238 -0.00238 1.00784 D35 3.11214 -0.00001 0.00000 -0.00245 -0.00245 3.10969 D36 -1.08208 0.00000 0.00000 -0.00224 -0.00224 -1.08431 D37 -1.81449 0.00002 0.00000 0.00060 0.00060 -1.81389 D38 2.45466 0.00001 0.00000 0.00030 0.00030 2.45497 D39 0.27467 -0.00001 0.00000 0.00015 0.00015 0.27482 Item Value Threshold Converged? Maximum Force 0.000067 0.000015 NO RMS Force 0.000021 0.000010 NO Maximum Displacement 0.005477 0.000060 NO RMS Displacement 0.001578 0.000040 NO Predicted change in Energy=-3.729027D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.400076 -0.009641 -0.002213 2 6 0 0.904934 0.575677 0.602508 3 1 0 0.828820 1.654889 0.448056 4 6 0 -0.464948 0.358818 -1.464376 5 1 0 0.437070 -0.006495 -1.952473 6 1 0 -1.352572 -0.098734 -1.901400 7 1 0 -0.523340 1.444351 -1.550797 8 6 0 -0.400734 -1.507070 0.141359 9 1 0 -0.344963 -1.763625 1.200552 10 1 0 -1.323119 -1.902119 -0.284501 11 1 0 0.456991 -1.909190 -0.395737 12 6 0 -1.571085 0.581292 0.733189 13 1 0 -1.522263 0.288039 1.782682 14 1 0 -1.536584 1.667919 0.645803 15 1 0 -2.492781 0.206008 0.288043 16 1 0 0.872958 0.341371 1.670794 17 1 0 2.456776 -0.592283 0.461114 18 8 0 2.004683 0.085828 -0.058888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.552847 0.000000 3 H 2.117448 1.092862 0.000000 4 C 1.509269 2.489099 2.647836 0.000000 5 H 2.122343 2.661907 2.945540 1.088728 0.000000 6 H 2.126523 3.438128 3.654260 1.090056 1.792745 7 H 2.127769 2.726038 2.422412 1.090531 1.785688 8 C 1.504297 2.501052 3.406443 2.462529 2.708832 9 H 2.127473 2.718866 3.691918 3.408960 3.693325 10 H 2.124422 3.448257 4.221349 2.690800 3.077952 11 H 2.120781 2.715089 3.681427 2.671296 2.458470 12 C 1.503755 2.479471 2.644515 2.470289 3.404550 13 H 2.129264 2.714191 3.029373 3.415598 4.228134 14 H 2.127388 2.675046 2.373691 2.704626 3.667425 15 H 2.123716 3.432202 3.627382 2.684480 3.694469 16 H 2.131379 1.094147 1.795096 3.408752 3.665934 17 H 2.952245 1.947393 2.774923 3.626097 3.201213 18 O 2.407321 1.373625 2.025240 2.854645 2.460000 6 7 8 9 10 6 H 0.000000 7 H 1.786522 0.000000 8 C 2.657493 3.404307 0.000000 9 H 3.661864 4.229994 1.091248 0.000000 10 H 2.422278 3.666335 1.090052 1.783634 0.000000 11 H 2.969729 3.679870 1.088973 1.792333 1.783596 12 C 2.729697 2.656922 2.466017 2.687088 2.695275 13 H 3.708214 3.667014 2.678467 2.436029 3.018227 14 H 3.105345 2.429341 3.409571 3.674670 3.695430 15 H 2.487289 2.965388 2.707918 3.053728 2.477926 16 H 4.231696 3.680335 2.716283 2.476987 3.698537 17 H 4.509568 4.132403 3.017357 3.125468 4.069302 18 O 3.834069 3.234545 2.891964 3.244611 3.882925 11 12 13 14 15 11 H 0.000000 12 C 3.404418 0.000000 13 H 3.672978 1.090787 0.000000 14 H 4.225500 1.090681 1.787951 0.000000 15 H 3.693613 1.090191 1.783978 1.783112 0.000000 16 H 3.083602 2.628690 2.398426 2.935341 3.641225 17 H 2.543143 4.204161 4.284188 4.592336 5.016507 18 O 2.547335 3.695807 3.983920 3.942102 4.512427 16 17 18 16 H 0.000000 17 H 2.200799 0.000000 18 O 2.082763 0.966760 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 7 0 -0.400134 0.009641 0.002247 2 6 0 0.905117 -0.565051 -0.612070 3 1 0 0.828920 -1.646796 -0.476535 4 6 0 -0.465621 -0.384316 1.457720 5 1 0 0.436200 -0.027613 1.952502 6 1 0 -1.353419 0.065550 1.902305 7 1 0 -0.524069 -1.471192 1.525130 8 6 0 -0.400706 1.509351 -0.115130 9 1 0 -0.344489 1.784378 -1.169654 10 1 0 -1.323261 1.896919 0.317185 11 1 0 0.456802 1.902000 0.429268 12 6 0 -1.570848 -0.568318 -0.743858 13 1 0 -1.521584 -0.256768 -1.788044 14 1 0 -1.536402 -1.656308 -0.675463 15 1 0 -2.492722 -0.200850 -0.292604 16 1 0 0.873589 -0.312107 -1.676110 17 1 0 2.456921 0.600221 -0.449637 18 8 0 2.004600 -0.086864 0.058244 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5528227 2.6802792 2.6738195 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 284.9055216848 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=66347254. SCF Done: E(RB3LYP) = -289.394707182 A.U. after 8 cycles Convg = 0.9373D-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 7 0.000037127 0.000018459 0.000005521 2 6 -0.000029976 -0.000033711 -0.000011420 3 1 0.000006019 -0.000005119 -0.000005048 4 6 -0.000006143 -0.000015369 0.000016602 5 1 0.000007045 0.000012935 -0.000000351 6 1 -0.000000786 -0.000007168 0.000006128 7 1 0.000003881 0.000004933 0.000005690 8 6 0.000001996 -0.000025035 -0.000003105 9 1 -0.000000671 -0.000000271 -0.000003795 10 1 0.000002963 -0.000000504 -0.000001522 11 1 -0.000007624 -0.000005209 0.000001336 12 6 -0.000025184 0.000010987 -0.000008991 13 1 -0.000000375 0.000004343 -0.000000161 14 1 -0.000000676 0.000007109 0.000002309 15 1 0.000004078 0.000001097 0.000005273 16 1 -0.000001203 0.000011509 0.000007450 17 1 -0.000001046 0.000000954 -0.000003447 18 8 0.000010575 0.000020060 -0.000012470 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037127 RMS 0.000011796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000030001 RMS 0.000008208 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 Swaping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -2.28D-08 DEPred=-3.73D-07 R= 6.12D-02 Trust test= 6.12D-02 RLast= 1.33D-02 DXMaxT set to 1.50D-01 ITU= -1 0 Eigenvalues --- 0.00226 0.00286 0.00311 0.00323 0.02031 Eigenvalues --- 0.04495 0.04817 0.05025 0.05627 0.05813 Eigenvalues --- 0.05847 0.05858 0.05869 0.05898 0.05955 Eigenvalues --- 0.06410 0.11109 0.13792 0.14301 0.14472 Eigenvalues --- 0.15606 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16230 Eigenvalues --- 0.22214 0.27159 0.31572 0.31956 0.32706 Eigenvalues --- 0.34301 0.34508 0.34648 0.34716 0.34735 Eigenvalues --- 0.34770 0.34794 0.34807 0.34856 0.34924 Eigenvalues --- 0.34960 0.50311 0.53988 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-1.60892701D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.80200 0.19800 Iteration 1 RMS(Cart)= 0.00052403 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93446 -0.00003 0.00003 -0.00012 -0.00008 2.93437 R2 2.85210 -0.00003 -0.00004 -0.00002 -0.00006 2.85204 R3 2.84271 0.00003 0.00003 0.00004 0.00007 2.84278 R4 2.84169 0.00003 0.00002 0.00004 0.00006 2.84175 R5 2.06521 -0.00001 -0.00001 0.00001 -0.00001 2.06520 R6 2.06764 0.00001 -0.00001 0.00003 0.00002 2.06765 R7 2.59578 0.00001 0.00001 0.00000 0.00001 2.59578 R8 2.05740 0.00000 0.00000 0.00001 0.00001 2.05740 R9 2.05991 0.00000 -0.00001 0.00001 0.00000 2.05991 R10 2.06081 0.00000 0.00000 0.00001 0.00001 2.06082 R11 2.06216 0.00000 0.00001 -0.00002 -0.00001 2.06215 R12 2.05990 0.00000 0.00001 -0.00001 -0.00001 2.05990 R13 2.05786 0.00000 0.00001 -0.00002 -0.00001 2.05785 R14 2.06129 0.00000 0.00000 -0.00001 0.00000 2.06128 R15 2.06109 0.00001 0.00002 -0.00001 0.00001 2.06110 R16 2.06016 -0.00001 -0.00001 0.00000 -0.00001 2.06015 R17 1.82691 0.00000 0.00001 -0.00002 -0.00001 1.82690 A1 1.89798 -0.00001 -0.00008 0.00001 -0.00008 1.89790 A2 1.91602 0.00001 0.00002 0.00009 0.00011 1.91613 A3 1.89217 0.00000 -0.00003 0.00008 0.00004 1.89221 A4 1.91289 0.00000 0.00001 -0.00002 -0.00002 1.91287 A5 1.92237 -0.00001 0.00001 -0.00011 -0.00010 1.92226 A6 1.92214 0.00000 0.00008 -0.00004 0.00005 1.92219 A7 1.83243 0.00000 -0.00003 -0.00002 -0.00005 1.83238 A8 1.84933 0.00000 0.00004 0.00003 0.00007 1.84940 A9 1.92934 0.00001 0.00002 0.00003 0.00005 1.92939 A10 1.92562 0.00000 -0.00001 -0.00003 -0.00004 1.92558 A11 1.91757 -0.00002 -0.00005 -0.00010 -0.00015 1.91742 A12 2.00110 0.00001 0.00004 0.00008 0.00012 2.00122 A13 1.89315 0.00001 -0.00004 0.00008 0.00004 1.89319 A14 1.89751 -0.00001 0.00001 -0.00004 -0.00003 1.89748 A15 1.89873 -0.00001 -0.00006 0.00001 -0.00005 1.89868 A16 1.93271 0.00001 0.00002 0.00004 0.00006 1.93277 A17 1.92073 0.00000 0.00006 -0.00013 -0.00007 1.92066 A18 1.92032 0.00001 0.00001 0.00004 0.00005 1.92038 A19 1.90355 0.00000 0.00006 -0.00007 -0.00001 1.90354 A20 1.90058 0.00000 0.00001 -0.00004 -0.00002 1.90056 A21 1.89670 0.00001 0.00000 0.00006 0.00006 1.89675 A22 1.91478 0.00000 -0.00004 0.00004 0.00000 1.91479 A23 1.93014 0.00000 -0.00002 0.00003 0.00001 1.93014 A24 1.91769 -0.00001 -0.00001 -0.00002 -0.00004 1.91765 A25 1.90713 0.00000 0.00002 -0.00001 0.00001 1.90713 A26 1.90466 0.00000 -0.00001 0.00001 0.00001 1.90467 A27 1.90012 0.00000 0.00004 -0.00003 0.00001 1.90013 A28 1.92146 0.00000 0.00000 -0.00004 -0.00003 1.92142 A29 1.91575 0.00000 -0.00001 0.00000 0.00000 1.91575 A30 1.91451 0.00000 -0.00005 0.00007 0.00002 1.91453 A31 1.94502 0.00000 0.00005 -0.00005 0.00000 1.94501 D1 1.03865 0.00000 0.00010 0.00065 0.00076 1.03940 D2 3.07694 -0.00001 0.00009 0.00063 0.00072 3.07766 D3 -1.02834 0.00001 0.00017 0.00077 0.00094 -1.02739 D4 3.13133 0.00000 0.00007 0.00068 0.00075 3.13208 D5 -1.11356 -0.00001 0.00006 0.00066 0.00072 -1.11285 D6 1.06434 0.00001 0.00014 0.00079 0.00094 1.06528 D7 -1.05144 0.00000 0.00016 0.00074 0.00090 -1.05055 D8 0.98685 0.00000 0.00015 0.00071 0.00086 0.98771 D9 -3.11843 0.00002 0.00023 0.00085 0.00108 -3.11734 D10 0.98439 0.00000 -0.00069 -0.00010 -0.00080 0.98360 D11 3.08726 0.00000 -0.00069 -0.00003 -0.00072 3.08654 D12 -1.10474 0.00000 -0.00071 0.00000 -0.00070 -1.10544 D13 -1.11023 -0.00001 -0.00067 -0.00020 -0.00087 -1.11110 D14 0.99263 0.00000 -0.00067 -0.00012 -0.00079 0.99184 D15 3.08382 0.00000 -0.00068 -0.00009 -0.00078 3.08304 D16 3.05560 -0.00001 -0.00078 -0.00007 -0.00085 3.05474 D17 -1.12472 0.00000 -0.00078 0.00001 -0.00077 -1.12550 D18 0.96646 0.00000 -0.00080 0.00004 -0.00076 0.96571 D19 1.04957 0.00001 0.00001 0.00011 0.00012 1.04969 D20 3.13870 0.00001 0.00001 0.00010 0.00010 3.13881 D21 -1.05587 0.00000 0.00000 0.00008 0.00008 -1.05579 D22 3.13314 0.00000 -0.00008 0.00015 0.00008 3.13322 D23 -1.06091 0.00000 -0.00008 0.00014 0.00006 -1.06085 D24 1.02770 0.00000 -0.00009 0.00012 0.00004 1.02774 D25 -1.03255 0.00000 -0.00001 -0.00002 -0.00003 -1.03258 D26 1.05658 0.00000 -0.00001 -0.00003 -0.00005 1.05653 D27 -3.13799 -0.00001 -0.00002 -0.00005 -0.00007 -3.13806 D28 -1.08876 -0.00001 0.00042 -0.00048 -0.00006 -1.08882 D29 1.01309 -0.00001 0.00043 -0.00053 -0.00009 1.01299 D30 3.10227 -0.00001 0.00039 -0.00046 -0.00006 3.10221 D31 3.11967 0.00000 0.00054 -0.00047 0.00006 3.11973 D32 -1.06167 0.00000 0.00055 -0.00052 0.00003 -1.06164 D33 1.02751 0.00000 0.00051 -0.00045 0.00006 1.02757 D34 1.00784 0.00001 0.00047 -0.00035 0.00012 1.00796 D35 3.10969 0.00000 0.00049 -0.00039 0.00009 3.10978 D36 -1.08431 0.00001 0.00044 -0.00032 0.00012 -1.08419 D37 -1.81389 -0.00001 -0.00012 0.00006 -0.00006 -1.81395 D38 2.45497 0.00000 -0.00006 0.00013 0.00007 2.45504 D39 0.27482 0.00001 -0.00003 0.00018 0.00015 0.27497 Item Value Threshold Converged? Maximum Force 0.000030 0.000015 NO RMS Force 0.000008 0.000010 YES Maximum Displacement 0.002160 0.000060 NO RMS Displacement 0.000524 0.000040 NO Predicted change in Energy=-3.844494D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.400059 -0.009729 -0.002081 2 6 0 0.904937 0.575513 0.602630 3 1 0 0.828503 1.654783 0.448780 4 6 0 -0.464744 0.358679 -1.464232 5 1 0 0.437654 -0.006009 -1.952100 6 1 0 -1.351980 -0.099421 -1.901477 7 1 0 -0.523747 1.444187 -1.550620 8 6 0 -0.400979 -1.507192 0.141521 9 1 0 -0.345421 -1.763728 1.200724 10 1 0 -1.323370 -1.902075 -0.284472 11 1 0 0.456723 -1.909516 -0.395442 12 6 0 -1.571122 0.581479 0.733080 13 1 0 -1.522502 0.288370 1.782620 14 1 0 -1.536450 1.668096 0.645577 15 1 0 -2.492801 0.206265 0.287855 16 1 0 0.873329 0.340662 1.670816 17 1 0 2.457138 -0.591817 0.459971 18 8 0 2.004658 0.086489 -0.059434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.552803 0.000000 3 H 2.117366 1.092857 0.000000 4 C 1.509237 2.488968 2.648016 0.000000 5 H 2.122346 2.661422 2.945373 1.088731 0.000000 6 H 2.126477 3.437988 3.654510 1.090058 1.792785 7 H 2.127709 2.726210 2.422918 1.090537 1.785650 8 C 1.504333 2.501139 3.406482 2.462516 2.709263 9 H 2.127496 2.719037 3.691848 3.408936 3.693655 10 H 2.124434 3.448295 4.221310 2.690740 3.078515 11 H 2.120848 2.715218 3.681733 2.671352 2.459041 12 C 1.503787 2.479500 2.644051 2.470200 3.404484 13 H 2.129295 2.714275 3.028768 3.415530 4.228120 14 H 2.127426 2.675061 2.373164 2.704519 3.667103 15 H 2.123743 3.432208 3.627004 2.684410 3.694594 16 H 2.131402 1.094155 1.795076 3.408708 3.665449 17 H 2.952269 1.947393 2.774850 3.625382 3.199933 18 O 2.407325 1.373630 2.025135 2.854031 2.458911 6 7 8 9 10 6 H 0.000000 7 H 1.786560 0.000000 8 C 2.657077 3.404269 0.000000 9 H 3.661520 4.229943 1.091242 0.000000 10 H 2.421793 3.666060 1.090050 1.783629 0.000000 11 H 2.969172 3.680092 1.088966 1.792327 1.783563 12 C 2.729933 2.656415 2.466114 2.687197 2.695335 13 H 3.708372 3.666594 2.678630 2.436233 3.018372 14 H 3.105742 2.428782 3.409666 3.674800 3.695473 15 H 2.487587 2.964728 2.707964 3.053759 2.477948 16 H 4.231660 3.680658 2.716094 2.476852 3.698446 17 H 4.508688 4.132005 3.017972 3.126729 4.069792 18 O 3.833367 3.234164 2.892627 3.245640 3.883401 11 12 13 14 15 11 H 0.000000 12 C 3.404522 0.000000 13 H 3.673144 1.090785 0.000000 14 H 4.225608 1.090686 1.787933 0.000000 15 H 3.693659 1.090185 1.783969 1.783122 0.000000 16 H 3.083226 2.629198 2.399008 2.936023 3.641631 17 H 2.543565 4.204532 4.285051 4.592429 5.016818 18 O 2.548145 3.695849 3.984316 3.941823 4.512438 16 17 18 16 H 0.000000 17 H 2.200935 0.000000 18 O 2.082853 0.966756 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 7 0 -0.400111 0.009675 0.002184 2 6 0 0.905107 -0.566505 -0.610694 3 1 0 0.828959 -1.647885 -0.472287 4 6 0 -0.464835 -0.379603 1.458917 5 1 0 0.437414 -0.021670 1.952036 6 1 0 -1.352240 0.071959 1.902572 7 1 0 -0.523543 -1.466250 1.529782 8 6 0 -0.401434 1.509036 -0.120010 9 1 0 -0.345846 1.780694 -1.175435 10 1 0 -1.323977 1.897537 0.311488 11 1 0 0.456103 1.903886 0.422733 12 6 0 -1.570937 -0.571295 -0.741466 13 1 0 -1.522297 -0.263208 -1.786706 14 1 0 -1.535970 -1.659042 -0.669492 15 1 0 -2.492764 -0.202736 -0.291019 16 1 0 0.873537 -0.316427 -1.675419 17 1 0 2.456969 0.599098 -0.451216 18 8 0 2.004628 -0.086685 0.058400 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5528954 2.6803008 2.6737183 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 284.9052419008 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=66347254. SCF Done: E(RB3LYP) = -289.394707227 A.U. after 7 cycles Convg = 0.5966D-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 7 0.000022771 0.000008904 -0.000002095 2 6 -0.000026573 0.000000267 -0.000012582 3 1 0.000000802 0.000000852 0.000000467 4 6 -0.000006556 -0.000004179 -0.000004271 5 1 -0.000001631 0.000003902 0.000000977 6 1 0.000001114 0.000000529 0.000002786 7 1 0.000001391 0.000001586 0.000000270 8 6 -0.000003658 -0.000004508 0.000007302 9 1 0.000001480 -0.000001227 -0.000000689 10 1 0.000001517 -0.000002034 -0.000001120 11 1 0.000002539 -0.000000067 -0.000003335 12 6 -0.000010122 -0.000000007 0.000003707 13 1 0.000000940 0.000001419 0.000002571 14 1 0.000000632 0.000000639 -0.000000736 15 1 0.000002694 -0.000001196 0.000002074 16 1 0.000003364 0.000003738 -0.000000031 17 1 0.000002624 -0.000004857 -0.000002362 18 8 0.000006674 -0.000003761 0.000007067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026573 RMS 0.000006095 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000015452 RMS 0.000003059 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= -4.51D-08 DEPred=-3.84D-08 R= 1.17D+00 Trust test= 1.17D+00 RLast= 3.53D-03 DXMaxT set to 1.50D-01 ITU= 0 -1 0 Eigenvalues --- 0.00248 0.00311 0.00321 0.00416 0.01991 Eigenvalues --- 0.04373 0.04821 0.04975 0.05652 0.05802 Eigenvalues --- 0.05824 0.05866 0.05877 0.05886 0.06067 Eigenvalues --- 0.06451 0.11040 0.13825 0.14285 0.14508 Eigenvalues --- 0.15405 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16085 0.16249 Eigenvalues --- 0.22123 0.25781 0.31495 0.31750 0.31973 Eigenvalues --- 0.34311 0.34504 0.34644 0.34725 0.34735 Eigenvalues --- 0.34757 0.34790 0.34805 0.34823 0.34946 Eigenvalues --- 0.35034 0.50285 0.54065 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.67590973D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.63070 0.28084 0.08846 Iteration 1 RMS(Cart)= 0.00028797 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93437 -0.00002 0.00005 -0.00010 -0.00006 2.93432 R2 2.85204 0.00000 0.00000 -0.00001 -0.00001 2.85204 R3 2.84278 0.00001 -0.00001 0.00004 0.00003 2.84281 R4 2.84175 0.00001 -0.00002 0.00004 0.00003 2.84177 R5 2.06520 0.00000 0.00000 0.00000 0.00000 2.06520 R6 2.06765 0.00000 -0.00001 0.00001 0.00000 2.06766 R7 2.59578 0.00001 0.00000 0.00001 0.00001 2.59580 R8 2.05740 0.00000 0.00000 0.00000 0.00000 2.05740 R9 2.05991 0.00000 0.00000 0.00000 0.00000 2.05991 R10 2.06082 0.00000 0.00000 0.00001 0.00001 2.06082 R11 2.06215 0.00000 0.00001 -0.00001 0.00000 2.06214 R12 2.05990 0.00000 0.00001 -0.00001 0.00000 2.05989 R13 2.05785 0.00000 0.00001 -0.00001 0.00000 2.05785 R14 2.06128 0.00000 0.00000 0.00000 0.00000 2.06129 R15 2.06110 0.00000 0.00001 0.00000 0.00000 2.06110 R16 2.06015 0.00000 0.00000 -0.00001 -0.00001 2.06014 R17 1.82690 0.00000 0.00001 -0.00001 0.00000 1.82691 A1 1.89790 0.00000 -0.00001 0.00001 0.00000 1.89790 A2 1.91613 0.00000 -0.00003 0.00004 0.00001 1.91614 A3 1.89221 0.00000 -0.00003 0.00003 0.00000 1.89221 A4 1.91287 0.00000 0.00001 -0.00001 0.00000 1.91287 A5 1.92226 0.00000 0.00004 -0.00007 -0.00003 1.92223 A6 1.92219 0.00000 0.00002 -0.00001 0.00001 1.92220 A7 1.83238 0.00000 0.00001 0.00001 0.00001 1.83239 A8 1.84940 0.00000 -0.00001 0.00002 0.00001 1.84941 A9 1.92939 0.00000 -0.00001 0.00003 0.00002 1.92940 A10 1.92558 0.00000 0.00001 -0.00003 -0.00002 1.92556 A11 1.91742 0.00000 0.00003 -0.00003 0.00000 1.91742 A12 2.00122 -0.00001 -0.00003 0.00001 -0.00002 2.00120 A13 1.89319 0.00000 -0.00003 0.00005 0.00002 1.89320 A14 1.89748 0.00000 0.00001 -0.00002 -0.00001 1.89747 A15 1.89868 0.00000 -0.00001 -0.00001 -0.00002 1.89866 A16 1.93277 0.00000 -0.00001 0.00004 0.00002 1.93279 A17 1.92066 0.00000 0.00005 -0.00009 -0.00003 1.92063 A18 1.92038 0.00000 -0.00001 0.00003 0.00002 1.92039 A19 1.90354 0.00000 0.00003 -0.00002 0.00001 1.90355 A20 1.90056 0.00000 0.00002 -0.00001 0.00000 1.90056 A21 1.89675 0.00000 -0.00002 0.00001 -0.00001 1.89675 A22 1.91479 0.00000 -0.00002 0.00003 0.00001 1.91480 A23 1.93014 0.00000 -0.00001 0.00002 0.00000 1.93015 A24 1.91765 0.00000 0.00001 -0.00003 -0.00002 1.91763 A25 1.90713 0.00000 0.00001 0.00000 0.00001 1.90714 A26 1.90467 0.00000 -0.00001 0.00000 -0.00001 1.90466 A27 1.90013 0.00000 0.00001 -0.00002 0.00000 1.90013 A28 1.92142 0.00000 0.00001 -0.00002 -0.00001 1.92141 A29 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A30 1.91453 0.00000 -0.00003 0.00004 0.00001 1.91454 A31 1.94501 0.00001 0.00002 0.00000 0.00002 1.94504 D1 1.03940 0.00000 -0.00023 -0.00034 -0.00058 1.03883 D2 3.07766 0.00000 -0.00022 -0.00036 -0.00059 3.07708 D3 -1.02739 -0.00001 -0.00027 -0.00032 -0.00059 -1.02799 D4 3.13208 0.00000 -0.00025 -0.00032 -0.00056 3.13152 D5 -1.11285 0.00000 -0.00024 -0.00034 -0.00057 -1.11342 D6 1.06528 -0.00001 -0.00028 -0.00030 -0.00058 1.06470 D7 -1.05055 0.00000 -0.00026 -0.00028 -0.00054 -1.05109 D8 0.98771 0.00000 -0.00025 -0.00030 -0.00056 0.98716 D9 -3.11734 -0.00001 -0.00030 -0.00026 -0.00056 -3.11791 D10 0.98360 0.00000 -0.00002 -0.00016 -0.00018 0.98342 D11 3.08654 0.00000 -0.00004 -0.00010 -0.00014 3.08639 D12 -1.10544 0.00000 -0.00006 -0.00008 -0.00014 -1.10558 D13 -1.11110 0.00000 0.00002 -0.00022 -0.00020 -1.11130 D14 0.99184 0.00000 -0.00001 -0.00016 -0.00016 0.99168 D15 3.08304 0.00000 -0.00002 -0.00014 -0.00016 3.08289 D16 3.05474 0.00000 -0.00003 -0.00016 -0.00019 3.05455 D17 -1.12550 0.00000 -0.00006 -0.00009 -0.00016 -1.12565 D18 0.96571 0.00000 -0.00008 -0.00007 -0.00015 0.96556 D19 1.04969 0.00000 -0.00004 0.00003 0.00000 1.04969 D20 3.13881 0.00000 -0.00003 0.00005 0.00002 3.13882 D21 -1.05579 0.00000 -0.00003 0.00002 -0.00001 -1.05580 D22 3.13322 0.00000 -0.00006 0.00007 0.00001 3.13322 D23 -1.06085 0.00000 -0.00006 0.00009 0.00003 -1.06082 D24 1.02774 0.00000 -0.00005 0.00005 0.00000 1.02774 D25 -1.03258 0.00000 0.00001 -0.00003 -0.00002 -1.03261 D26 1.05653 0.00000 0.00001 -0.00001 0.00000 1.05653 D27 -3.13806 0.00000 0.00002 -0.00005 -0.00003 -3.13809 D28 -1.08882 0.00000 0.00021 -0.00006 0.00015 -1.08867 D29 1.01299 0.00000 0.00023 -0.00009 0.00014 1.01313 D30 3.10221 0.00000 0.00020 -0.00006 0.00014 3.10235 D31 3.11973 0.00000 0.00022 -0.00006 0.00016 3.11989 D32 -1.06164 0.00000 0.00023 -0.00009 0.00015 -1.06149 D33 1.02757 0.00000 0.00020 -0.00005 0.00016 1.02773 D34 1.00796 0.00000 0.00017 0.00000 0.00017 1.00813 D35 3.10978 0.00000 0.00018 -0.00003 0.00016 3.10994 D36 -1.08419 0.00000 0.00015 0.00001 0.00016 -1.08403 D37 -1.81395 0.00000 -0.00003 0.00011 0.00008 -1.81387 D38 2.45504 0.00000 -0.00005 0.00010 0.00005 2.45509 D39 0.27497 0.00000 -0.00007 0.00016 0.00009 0.27507 Item Value Threshold Converged? Maximum Force 0.000015 0.000015 NO RMS Force 0.000003 0.000010 YES Maximum Displacement 0.001175 0.000060 NO RMS Displacement 0.000288 0.000040 NO Predicted change in Energy=-9.703422D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.400036 -0.009709 -0.002114 2 6 0 0.904952 0.575545 0.602527 3 1 0 0.828748 1.654765 0.448213 4 6 0 -0.464845 0.358777 -1.464236 5 1 0 0.437611 -0.005676 -1.952168 6 1 0 -1.352012 -0.099463 -1.901467 7 1 0 -0.524047 1.444284 -1.550535 8 6 0 -0.400901 -1.507195 0.141411 9 1 0 -0.345262 -1.763798 1.200592 10 1 0 -1.323298 -1.902090 -0.284556 11 1 0 0.456775 -1.909460 -0.395642 12 6 0 -1.571091 0.581441 0.733137 13 1 0 -1.522325 0.288430 1.782699 14 1 0 -1.536533 1.668057 0.645545 15 1 0 -2.492776 0.206094 0.288046 16 1 0 0.873152 0.341171 1.670813 17 1 0 2.456954 -0.592173 0.460592 18 8 0 2.004703 0.086036 -0.059141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.552774 0.000000 3 H 2.117352 1.092857 0.000000 4 C 1.509232 2.488944 2.647721 0.000000 5 H 2.122352 2.661332 2.944806 1.088729 0.000000 6 H 2.126465 3.437951 3.654317 1.090056 1.792796 7 H 2.127694 2.726247 2.422675 1.090540 1.785631 8 C 1.504348 2.501136 3.406487 2.462528 2.709379 9 H 2.127518 2.719052 3.692012 3.408949 3.693749 10 H 2.124451 3.448288 4.221312 2.690745 3.078655 11 H 2.120858 2.715226 3.681597 2.671362 2.459174 12 C 1.503802 2.479492 2.644320 2.470184 3.404475 13 H 2.129314 2.714206 3.029071 3.415523 4.228129 14 H 2.127436 2.675122 2.373535 2.704423 3.666979 15 H 2.123752 3.432192 3.627233 2.684456 3.694668 16 H 2.131387 1.094156 1.795063 3.408677 3.665513 17 H 2.952246 1.947414 2.774877 3.625767 3.200490 18 O 2.407320 1.373637 2.025140 2.854356 2.459215 6 7 8 9 10 6 H 0.000000 7 H 1.786571 0.000000 8 C 2.657004 3.404273 0.000000 9 H 3.661465 4.229948 1.091240 0.000000 10 H 2.421712 3.666023 1.090049 1.783632 0.000000 11 H 2.969058 3.680134 1.088968 1.792329 1.783551 12 C 2.729975 2.656305 2.466147 2.687251 2.695371 13 H 3.708443 3.666471 2.678747 2.436383 3.018531 14 H 3.105712 2.428574 3.409697 3.674892 3.695471 15 H 2.487704 2.964690 2.707914 3.053691 2.477900 16 H 4.231631 3.680504 2.716383 2.477203 3.698660 17 H 4.508915 4.132573 3.017694 3.126136 4.069575 18 O 3.833551 3.234760 2.892324 3.245174 3.883175 11 12 13 14 15 11 H 0.000000 12 C 3.404551 0.000000 13 H 3.673244 1.090786 0.000000 14 H 4.225632 1.090688 1.787929 0.000000 15 H 3.693622 1.090181 1.783968 1.783127 0.000000 16 H 3.083658 2.628933 2.398668 2.935707 3.641395 17 H 2.543443 4.204378 4.284634 4.592470 5.016655 18 O 2.547806 3.695867 3.984127 3.942046 4.512457 16 17 18 16 H 0.000000 17 H 2.200954 0.000000 18 O 2.082846 0.966758 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 7 0 -0.400097 0.009683 0.002183 2 6 0 0.905088 -0.566385 -0.610795 3 1 0 0.828931 -1.647794 -0.472622 4 6 0 -0.465243 -0.380586 1.458627 5 1 0 0.437062 -0.023386 1.952170 6 1 0 -1.352556 0.071013 1.902424 7 1 0 -0.524381 -1.467263 1.528704 8 6 0 -0.401045 1.509143 -0.118981 9 1 0 -0.345161 1.781527 -1.174201 10 1 0 -1.323580 1.897569 0.312599 11 1 0 0.456465 1.903414 0.424230 12 6 0 -1.570921 -0.570518 -0.742102 13 1 0 -1.521915 -0.261874 -1.787163 14 1 0 -1.536299 -1.658317 -0.670726 15 1 0 -2.492747 -0.201924 -0.291692 16 1 0 0.873538 -0.316099 -1.675474 17 1 0 2.456963 0.599201 -0.451061 18 8 0 2.004635 -0.086721 0.058380 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5528736 2.6803025 2.6737083 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 284.9050154264 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=66347254. SCF Done: E(RB3LYP) = -289.394707236 A.U. after 6 cycles Convg = 0.5114D-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 7 0.000010258 0.000002442 -0.000000024 2 6 -0.000014435 -0.000002608 -0.000001634 3 1 0.000000526 0.000001032 0.000000859 4 6 -0.000004069 0.000000695 -0.000003058 5 1 0.000000333 -0.000003002 0.000000154 6 1 0.000001795 0.000001215 -0.000001136 7 1 -0.000001292 -0.000000662 -0.000000625 8 6 -0.000001063 -0.000001871 0.000003085 9 1 0.000001233 0.000000319 0.000001093 10 1 -0.000000589 0.000000790 0.000000923 11 1 0.000001572 0.000001988 -0.000001169 12 6 -0.000003597 -0.000000955 0.000004169 13 1 0.000000854 -0.000000727 0.000000936 14 1 0.000001173 -0.000000167 -0.000000510 15 1 0.000000897 -0.000000500 -0.000000077 16 1 0.000003366 0.000001489 -0.000000906 17 1 -0.000000702 -0.000002769 -0.000001261 18 8 0.000003740 0.000003292 -0.000000821 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014435 RMS 0.000003004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000007730 RMS 0.000001583 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= -9.13D-09 DEPred=-9.70D-09 R= 9.41D-01 Trust test= 9.41D-01 RLast= 1.85D-03 DXMaxT set to 1.50D-01 ITU= 0 0 -1 0 Eigenvalues --- 0.00270 0.00309 0.00322 0.00513 0.01839 Eigenvalues --- 0.04391 0.04817 0.05095 0.05655 0.05797 Eigenvalues --- 0.05826 0.05867 0.05883 0.05909 0.06089 Eigenvalues --- 0.06438 0.10758 0.13822 0.14384 0.14510 Eigenvalues --- 0.15405 0.15936 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16150 0.16831 Eigenvalues --- 0.22227 0.23788 0.31358 0.31893 0.32493 Eigenvalues --- 0.34310 0.34507 0.34652 0.34704 0.34731 Eigenvalues --- 0.34744 0.34778 0.34800 0.34854 0.34983 Eigenvalues --- 0.35055 0.50090 0.54020 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.85820 0.12426 0.02389 -0.00634 Iteration 1 RMS(Cart)= 0.00005594 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93432 -0.00001 0.00001 -0.00005 -0.00004 2.93428 R2 2.85204 0.00000 0.00000 0.00001 0.00001 2.85205 R3 2.84281 0.00000 -0.00001 0.00001 0.00000 2.84281 R4 2.84177 0.00000 -0.00001 0.00002 0.00001 2.84179 R5 2.06520 0.00000 0.00000 0.00000 0.00000 2.06520 R6 2.06766 0.00000 0.00000 0.00000 0.00000 2.06765 R7 2.59580 0.00000 0.00000 0.00001 0.00001 2.59580 R8 2.05740 0.00000 0.00000 0.00000 0.00000 2.05740 R9 2.05991 0.00000 0.00000 -0.00001 -0.00001 2.05990 R10 2.06082 0.00000 0.00000 0.00000 0.00000 2.06082 R11 2.06214 0.00000 0.00000 0.00000 0.00000 2.06215 R12 2.05989 0.00000 0.00000 0.00000 0.00000 2.05989 R13 2.05785 0.00000 0.00000 0.00000 0.00000 2.05785 R14 2.06129 0.00000 0.00000 0.00000 0.00000 2.06129 R15 2.06110 0.00000 0.00000 0.00000 0.00000 2.06110 R16 2.06014 0.00000 0.00000 0.00000 0.00000 2.06014 R17 1.82691 0.00000 0.00000 0.00000 0.00000 1.82691 A1 1.89790 0.00000 0.00000 0.00000 0.00001 1.89791 A2 1.91614 0.00000 0.00000 0.00000 -0.00001 1.91614 A3 1.89221 0.00000 0.00000 0.00000 0.00000 1.89221 A4 1.91287 0.00000 0.00000 0.00000 0.00000 1.91288 A5 1.92223 0.00000 0.00001 0.00001 0.00001 1.92225 A6 1.92220 0.00000 0.00000 -0.00001 -0.00001 1.92219 A7 1.83239 0.00000 0.00000 0.00002 0.00002 1.83241 A8 1.84941 0.00000 0.00000 0.00002 0.00002 1.84943 A9 1.92940 0.00000 0.00000 0.00000 0.00000 1.92940 A10 1.92556 0.00000 0.00000 -0.00002 -0.00001 1.92555 A11 1.91742 0.00000 0.00000 -0.00001 0.00000 1.91742 A12 2.00120 0.00000 0.00000 -0.00002 -0.00002 2.00118 A13 1.89320 0.00000 0.00000 -0.00001 -0.00002 1.89319 A14 1.89747 0.00000 0.00000 0.00002 0.00002 1.89749 A15 1.89866 0.00000 0.00001 0.00000 0.00000 1.89867 A16 1.93279 0.00000 0.00000 0.00000 -0.00001 1.93278 A17 1.92063 0.00000 0.00000 0.00000 0.00000 1.92063 A18 1.92039 0.00000 0.00000 0.00000 0.00000 1.92039 A19 1.90355 0.00000 0.00000 0.00001 0.00000 1.90356 A20 1.90056 0.00000 0.00000 0.00000 -0.00001 1.90056 A21 1.89675 0.00000 0.00000 -0.00002 -0.00002 1.89673 A22 1.91480 0.00000 0.00000 0.00001 0.00001 1.91480 A23 1.93015 0.00000 0.00000 0.00001 0.00001 1.93015 A24 1.91763 0.00000 0.00000 0.00000 0.00001 1.91764 A25 1.90714 0.00000 0.00000 0.00000 0.00000 1.90714 A26 1.90466 0.00000 0.00000 -0.00001 -0.00001 1.90465 A27 1.90013 0.00000 0.00000 -0.00001 -0.00001 1.90012 A28 1.92141 0.00000 0.00000 0.00000 0.00000 1.92142 A29 1.91575 0.00000 0.00000 0.00001 0.00001 1.91576 A30 1.91454 0.00000 0.00000 0.00001 0.00001 1.91455 A31 1.94504 0.00000 0.00000 0.00001 0.00001 1.94504 D1 1.03883 0.00000 0.00007 0.00002 0.00009 1.03892 D2 3.07708 0.00000 0.00007 0.00002 0.00009 3.07717 D3 -1.02799 0.00000 0.00006 0.00002 0.00008 -1.02791 D4 3.13152 0.00000 0.00006 0.00003 0.00009 3.13161 D5 -1.11342 0.00000 0.00007 0.00003 0.00009 -1.11333 D6 1.06470 0.00000 0.00006 0.00002 0.00008 1.06478 D7 -1.05109 0.00000 0.00006 0.00002 0.00007 -1.05102 D8 0.98716 0.00000 0.00006 0.00002 0.00008 0.98723 D9 -3.11791 0.00000 0.00005 0.00001 0.00007 -3.11784 D10 0.98342 0.00000 0.00006 -0.00001 0.00006 0.98347 D11 3.08639 0.00000 0.00006 0.00000 0.00005 3.08645 D12 -1.10558 0.00000 0.00005 0.00001 0.00006 -1.10552 D13 -1.11130 0.00000 0.00006 -0.00001 0.00006 -1.11124 D14 0.99168 0.00000 0.00006 0.00000 0.00005 0.99173 D15 3.08289 0.00000 0.00006 0.00001 0.00007 3.08296 D16 3.05455 0.00000 0.00007 0.00000 0.00006 3.05462 D17 -1.12565 0.00000 0.00006 0.00000 0.00006 -1.12560 D18 0.96556 0.00000 0.00006 0.00001 0.00007 0.96563 D19 1.04969 0.00000 0.00000 -0.00009 -0.00010 1.04959 D20 3.13882 0.00000 0.00000 -0.00008 -0.00009 3.13874 D21 -1.05580 0.00000 0.00000 -0.00010 -0.00009 -1.05590 D22 3.13322 0.00000 0.00000 -0.00009 -0.00009 3.13313 D23 -1.06082 0.00000 0.00000 -0.00008 -0.00008 -1.06090 D24 1.02774 0.00000 0.00000 -0.00009 -0.00009 1.02765 D25 -1.03261 0.00000 0.00000 -0.00008 -0.00008 -1.03269 D26 1.05653 0.00000 0.00000 -0.00007 -0.00007 1.05646 D27 -3.13809 0.00000 0.00001 -0.00009 -0.00008 -3.13817 D28 -1.08867 0.00000 -0.00003 0.00002 -0.00001 -1.08868 D29 1.01313 0.00000 -0.00003 0.00002 -0.00001 1.01312 D30 3.10235 0.00000 -0.00003 0.00002 -0.00001 3.10233 D31 3.11989 0.00000 -0.00004 0.00002 -0.00002 3.11987 D32 -1.06149 0.00000 -0.00004 0.00001 -0.00003 -1.06152 D33 1.02773 0.00000 -0.00004 0.00001 -0.00003 1.02770 D34 1.00813 0.00000 -0.00004 0.00002 -0.00003 1.00811 D35 3.10994 0.00000 -0.00004 0.00001 -0.00003 3.10991 D36 -1.08403 0.00000 -0.00004 0.00001 -0.00003 -1.08406 D37 -1.81387 0.00000 -0.00001 0.00010 0.00010 -1.81377 D38 2.45509 0.00000 -0.00001 0.00008 0.00007 2.45516 D39 0.27507 0.00000 -0.00001 0.00012 0.00011 0.27518 Item Value Threshold Converged? Maximum Force 0.000008 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000205 0.000060 NO RMS Displacement 0.000056 0.000040 NO Predicted change in Energy=-1.161124D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.400035 -0.009704 -0.002112 2 6 0 0.904923 0.575548 0.602545 3 1 0 0.828701 1.654779 0.448313 4 6 0 -0.464821 0.358764 -1.464244 5 1 0 0.437624 -0.005751 -1.952154 6 1 0 -1.352002 -0.099432 -1.901488 7 1 0 -0.523957 1.444273 -1.550566 8 6 0 -0.400897 -1.507190 0.141435 9 1 0 -0.345182 -1.763782 1.200615 10 1 0 -1.323325 -1.902082 -0.284468 11 1 0 0.456745 -1.909447 -0.395680 12 6 0 -1.571105 0.581442 0.733131 13 1 0 -1.522358 0.288418 1.782691 14 1 0 -1.536531 1.668058 0.645548 15 1 0 -2.492779 0.206102 0.288013 16 1 0 0.873161 0.341109 1.670817 17 1 0 2.456918 -0.592179 0.460484 18 8 0 2.004687 0.086111 -0.059165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.552754 0.000000 3 H 2.117352 1.092858 0.000000 4 C 1.509237 2.488938 2.647779 0.000000 5 H 2.122346 2.661346 2.944919 1.088731 0.000000 6 H 2.126481 3.437948 3.654352 1.090053 1.792792 7 H 2.127702 2.726219 2.422708 1.090540 1.785632 8 C 1.504350 2.501116 3.406484 2.462535 2.709345 9 H 2.127522 2.718992 3.691954 3.408958 3.693699 10 H 2.124449 3.448265 4.221309 2.690785 3.078666 11 H 2.120847 2.715238 3.681629 2.671310 2.459072 12 C 1.503809 2.479477 2.644285 2.470204 3.404488 13 H 2.129321 2.714200 3.029024 3.415541 4.228136 14 H 2.127433 2.675094 2.373478 2.704447 3.667012 15 H 2.123752 3.432171 3.627202 2.684460 3.694657 16 H 2.131382 1.094156 1.795055 3.408683 3.665505 17 H 2.952194 1.947422 2.774898 3.625663 3.200354 18 O 2.407306 1.373641 2.025142 2.854306 2.459174 6 7 8 9 10 6 H 0.000000 7 H 1.786569 0.000000 8 C 2.657051 3.404283 0.000000 9 H 3.661529 4.229962 1.091241 0.000000 10 H 2.421802 3.666072 1.090049 1.783638 0.000000 11 H 2.969037 3.680079 1.088969 1.792335 1.783555 12 C 2.729984 2.656363 2.466145 2.687286 2.695328 13 H 3.708453 3.666525 2.678732 2.436408 3.018453 14 H 3.105714 2.428641 3.409691 3.674907 3.695441 15 H 2.487697 2.964742 2.707919 3.053762 2.477862 16 H 4.231642 3.680519 2.716328 2.477098 3.698594 17 H 4.508833 4.132442 3.017638 3.126054 4.069525 18 O 3.833528 3.234644 2.892348 3.245155 3.883212 11 12 13 14 15 11 H 0.000000 12 C 3.404544 0.000000 13 H 3.673250 1.090787 0.000000 14 H 4.225618 1.090688 1.787932 0.000000 15 H 3.693600 1.090180 1.783972 1.783131 0.000000 16 H 3.083637 2.628964 2.398708 2.935743 3.641418 17 H 2.543404 4.204366 4.284661 4.592445 5.016622 18 O 2.547866 3.695859 3.984144 3.942005 4.512442 16 17 18 16 H 0.000000 17 H 2.200959 0.000000 18 O 2.082838 0.966760 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 7 0 -0.400093 0.009678 0.002192 2 6 0 0.905063 -0.566179 -0.610998 3 1 0 0.828916 -1.647640 -0.473218 4 6 0 -0.465174 -0.380995 1.458536 5 1 0 0.437123 -0.023854 1.952140 6 1 0 -1.352500 0.070409 1.902496 7 1 0 -0.524218 -1.467697 1.528322 8 6 0 -0.401075 1.509174 -0.118560 9 1 0 -0.345146 1.781854 -1.173701 10 1 0 -1.323640 1.897451 0.313090 11 1 0 0.456403 1.903300 0.424809 12 6 0 -1.570935 -0.570331 -0.742225 13 1 0 -1.521979 -0.261372 -1.787196 14 1 0 -1.536269 -1.658151 -0.671173 15 1 0 -2.492749 -0.201897 -0.291661 16 1 0 0.873520 -0.315520 -1.675588 17 1 0 2.456906 0.599405 -0.450836 18 8 0 2.004626 -0.086755 0.058332 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5528594 2.6803165 2.6737332 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 284.9053570628 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=66347254. SCF Done: E(RB3LYP) = -289.394707234 A.U. after 6 cycles Convg = 0.3196D-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 7 0.000002615 0.000001119 0.000001631 2 6 -0.000006020 -0.000002006 -0.000000414 3 1 0.000000533 0.000000298 -0.000000849 4 6 -0.000000085 0.000000864 -0.000001606 5 1 -0.000000843 -0.000001175 0.000000199 6 1 -0.000000515 -0.000000420 0.000000263 7 1 -0.000001469 -0.000000787 0.000000172 8 6 0.000000289 -0.000000363 -0.000000536 9 1 0.000000644 0.000000433 0.000000444 10 1 0.000000057 -0.000000015 0.000000858 11 1 0.000000552 0.000000033 0.000000228 12 6 -0.000000697 0.000000016 0.000001808 13 1 0.000000978 -0.000000548 -0.000000021 14 1 -0.000000172 -0.000000407 -0.000000163 15 1 -0.000000043 -0.000000404 0.000000211 16 1 0.000001300 0.000001341 -0.000000306 17 1 -0.000001321 -0.000000767 -0.000001128 18 8 0.000004199 0.000002787 -0.000000790 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006020 RMS 0.000001375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000002098 RMS 0.000000578 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= 2.73D-09 DEPred=-1.16D-09 R=-2.35D+00 Trust test=-2.35D+00 RLast= 4.46D-04 DXMaxT set to 7.50D-02 ITU= -1 0 0 -1 0 Eigenvalues --- 0.00271 0.00315 0.00324 0.00521 0.01252 Eigenvalues --- 0.04453 0.04804 0.05003 0.05721 0.05804 Eigenvalues --- 0.05828 0.05879 0.05892 0.05905 0.06193 Eigenvalues --- 0.06438 0.10093 0.13849 0.14364 0.14522 Eigenvalues --- 0.15561 0.15793 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16061 0.16231 0.17160 Eigenvalues --- 0.21961 0.24597 0.31415 0.31893 0.32331 Eigenvalues --- 0.34314 0.34513 0.34651 0.34724 0.34741 Eigenvalues --- 0.34767 0.34795 0.34818 0.34887 0.35019 Eigenvalues --- 0.35158 0.49771 0.54110 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.41263 -0.32305 -0.05286 -0.02523 -0.01149 Iteration 1 RMS(Cart)= 0.00002029 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93428 0.00000 -0.00003 0.00000 -0.00003 2.93425 R2 2.85205 0.00000 0.00000 0.00000 0.00000 2.85205 R3 2.84281 0.00000 0.00001 0.00000 0.00001 2.84282 R4 2.84179 0.00000 0.00001 0.00000 0.00001 2.84180 R5 2.06520 0.00000 0.00000 0.00000 0.00000 2.06520 R6 2.06765 0.00000 0.00000 0.00000 0.00000 2.06766 R7 2.59580 0.00000 0.00000 0.00001 0.00001 2.59581 R8 2.05740 0.00000 0.00000 0.00000 0.00000 2.05740 R9 2.05990 0.00000 0.00000 0.00000 0.00000 2.05990 R10 2.06082 0.00000 0.00000 0.00000 0.00000 2.06082 R11 2.06215 0.00000 0.00000 0.00000 0.00000 2.06215 R12 2.05989 0.00000 0.00000 0.00000 0.00000 2.05989 R13 2.05785 0.00000 0.00000 0.00000 0.00000 2.05785 R14 2.06129 0.00000 0.00000 0.00000 0.00000 2.06129 R15 2.06110 0.00000 0.00000 0.00000 0.00000 2.06110 R16 2.06014 0.00000 0.00000 0.00000 0.00000 2.06014 R17 1.82691 0.00000 0.00000 0.00000 0.00000 1.82691 A1 1.89791 0.00000 0.00001 0.00001 0.00001 1.89792 A2 1.91614 0.00000 0.00000 0.00000 0.00000 1.91614 A3 1.89221 0.00000 0.00000 0.00000 0.00000 1.89221 A4 1.91288 0.00000 0.00000 0.00000 0.00000 1.91287 A5 1.92225 0.00000 0.00000 0.00000 0.00000 1.92225 A6 1.92219 0.00000 -0.00001 0.00000 -0.00001 1.92218 A7 1.83241 0.00000 0.00001 0.00001 0.00002 1.83243 A8 1.84943 0.00000 0.00001 0.00000 0.00001 1.84944 A9 1.92940 0.00000 0.00000 0.00001 0.00002 1.92942 A10 1.92555 0.00000 -0.00001 0.00000 -0.00001 1.92554 A11 1.91742 0.00000 0.00000 -0.00002 -0.00002 1.91740 A12 2.00118 0.00000 -0.00001 0.00000 -0.00001 2.00117 A13 1.89319 0.00000 0.00000 -0.00001 -0.00001 1.89318 A14 1.89749 0.00000 0.00001 0.00000 0.00000 1.89749 A15 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A16 1.93278 0.00000 0.00000 0.00000 0.00000 1.93278 A17 1.92063 0.00000 -0.00001 0.00002 0.00001 1.92063 A18 1.92039 0.00000 0.00000 0.00000 0.00000 1.92039 A19 1.90356 0.00000 0.00000 0.00000 -0.00001 1.90355 A20 1.90056 0.00000 0.00000 0.00000 0.00000 1.90055 A21 1.89673 0.00000 -0.00001 0.00001 0.00000 1.89673 A22 1.91480 0.00000 0.00001 0.00000 0.00000 1.91481 A23 1.93015 0.00000 0.00000 0.00000 0.00000 1.93016 A24 1.91764 0.00000 0.00000 0.00000 0.00000 1.91764 A25 1.90714 0.00000 0.00000 -0.00001 -0.00001 1.90713 A26 1.90465 0.00000 -0.00001 0.00000 0.00000 1.90464 A27 1.90012 0.00000 0.00000 0.00000 0.00000 1.90012 A28 1.92142 0.00000 0.00000 0.00001 0.00001 1.92142 A29 1.91576 0.00000 0.00000 0.00000 0.00001 1.91576 A30 1.91455 0.00000 0.00001 0.00000 0.00000 1.91455 A31 1.94504 0.00000 0.00000 -0.00001 -0.00001 1.94504 D1 1.03892 0.00000 0.00001 -0.00001 0.00000 1.03892 D2 3.07717 0.00000 0.00001 -0.00001 0.00000 3.07717 D3 -1.02791 0.00000 0.00001 0.00000 0.00001 -1.02790 D4 3.13161 0.00000 0.00001 -0.00001 0.00000 3.13161 D5 -1.11333 0.00000 0.00001 -0.00001 0.00000 -1.11333 D6 1.06478 0.00000 0.00001 0.00000 0.00001 1.06479 D7 -1.05102 0.00000 0.00001 -0.00001 -0.00001 -1.05103 D8 0.98723 0.00000 0.00000 -0.00001 -0.00001 0.98722 D9 -3.11784 0.00000 0.00000 -0.00001 0.00000 -3.11784 D10 0.98347 0.00000 0.00002 0.00000 0.00002 0.98350 D11 3.08645 0.00000 0.00002 0.00000 0.00002 3.08646 D12 -1.10552 0.00000 0.00003 -0.00001 0.00002 -1.10550 D13 -1.11124 0.00000 0.00001 0.00000 0.00001 -1.11122 D14 0.99173 0.00000 0.00002 -0.00001 0.00001 0.99174 D15 3.08296 0.00000 0.00002 -0.00001 0.00001 3.08297 D16 3.05462 0.00000 0.00002 0.00001 0.00003 3.05465 D17 -1.12560 0.00000 0.00003 0.00000 0.00002 -1.12557 D18 0.96563 0.00000 0.00003 -0.00001 0.00002 0.96565 D19 1.04959 0.00000 -0.00004 0.00001 -0.00003 1.04956 D20 3.13874 0.00000 -0.00003 0.00000 -0.00003 3.13871 D21 -1.05590 0.00000 -0.00004 0.00001 -0.00003 -1.05592 D22 3.13313 0.00000 -0.00003 0.00002 -0.00001 3.13312 D23 -1.06090 0.00000 -0.00002 0.00001 -0.00002 -1.06092 D24 1.02765 0.00000 -0.00003 0.00002 -0.00001 1.02764 D25 -1.03269 0.00000 -0.00004 0.00002 -0.00002 -1.03271 D26 1.05646 0.00000 -0.00003 0.00001 -0.00002 1.05644 D27 -3.13817 0.00000 -0.00004 0.00002 -0.00002 -3.13819 D28 -1.08868 0.00000 -0.00002 0.00000 -0.00001 -1.08870 D29 1.01312 0.00000 -0.00002 0.00001 -0.00002 1.01310 D30 3.10233 0.00000 -0.00002 0.00000 -0.00002 3.10232 D31 3.11987 0.00000 -0.00002 0.00000 -0.00003 3.11984 D32 -1.06152 0.00000 -0.00003 0.00000 -0.00003 -1.06155 D33 1.02770 0.00000 -0.00002 0.00000 -0.00003 1.02767 D34 1.00811 0.00000 -0.00002 0.00000 -0.00002 1.00809 D35 3.10991 0.00000 -0.00002 0.00000 -0.00002 3.10989 D36 -1.08406 0.00000 -0.00002 0.00000 -0.00002 -1.08408 D37 -1.81377 0.00000 0.00005 0.00006 0.00011 -1.81366 D38 2.45516 0.00000 0.00004 0.00006 0.00010 2.45526 D39 0.27518 0.00000 0.00006 0.00008 0.00014 0.27531 Item Value Threshold Converged? Maximum Force 0.000002 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000090 0.000060 NO RMS Displacement 0.000020 0.000040 YES Predicted change in Energy=-3.542370D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.400026 -0.009698 -0.002113 2 6 0 0.904912 0.575555 0.602546 3 1 0 0.828701 1.654788 0.448320 4 6 0 -0.464819 0.358763 -1.464250 5 1 0 0.437620 -0.005772 -1.952157 6 1 0 -1.352005 -0.099426 -1.901485 7 1 0 -0.523944 1.444271 -1.550577 8 6 0 -0.400888 -1.507186 0.141438 9 1 0 -0.345156 -1.763770 1.200618 10 1 0 -1.323327 -1.902072 -0.284447 11 1 0 0.456743 -1.909447 -0.395693 12 6 0 -1.571107 0.581437 0.733132 13 1 0 -1.522361 0.288391 1.782686 14 1 0 -1.536527 1.668055 0.645567 15 1 0 -2.492774 0.206104 0.287996 16 1 0 0.873156 0.341124 1.670821 17 1 0 2.456870 -0.592218 0.460465 18 8 0 2.004699 0.086138 -0.059150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.552739 0.000000 3 H 2.117351 1.092858 0.000000 4 C 1.509240 2.488937 2.647791 0.000000 5 H 2.122343 2.661355 2.944944 1.088731 0.000000 6 H 2.126483 3.437943 3.654358 1.090052 1.792791 7 H 2.127703 2.726213 2.422717 1.090539 1.785636 8 C 1.504353 2.501109 3.406486 2.462536 2.709332 9 H 2.127520 2.718971 3.691941 3.408957 3.693682 10 H 2.124448 3.448252 4.221307 2.690789 3.078660 11 H 2.120850 2.715248 3.681641 2.671304 2.459050 12 C 1.503813 2.479467 2.644292 2.470211 3.404493 13 H 2.129319 2.714194 3.029038 3.415544 4.228133 14 H 2.127434 2.675076 2.373476 2.704465 3.667032 15 H 2.123753 3.432158 3.627201 2.684450 3.694643 16 H 2.131379 1.094156 1.795048 3.408688 3.665514 17 H 2.952146 1.947422 2.774909 3.625625 3.200318 18 O 2.407310 1.373645 2.025132 2.854321 2.459199 6 7 8 9 10 6 H 0.000000 7 H 1.786568 0.000000 8 C 2.657056 3.404284 0.000000 9 H 3.661534 4.229961 1.091240 0.000000 10 H 2.421811 3.666076 1.090049 1.783639 0.000000 11 H 2.969033 3.680072 1.088970 1.792337 1.783558 12 C 2.729980 2.656381 2.466142 2.687284 2.695307 13 H 3.708442 3.666543 2.678711 2.436387 3.018407 14 H 3.105723 2.428673 3.409688 3.674897 3.695428 15 H 2.487676 2.964743 2.707919 3.053776 2.477843 16 H 4.231642 3.680519 2.716330 2.477085 3.698586 17 H 4.508790 4.132412 3.017570 3.125973 4.069460 18 O 3.833549 3.234643 2.892363 3.245149 3.883233 11 12 13 14 15 11 H 0.000000 12 C 3.404544 0.000000 13 H 3.673238 1.090787 0.000000 14 H 4.225620 1.090688 1.787935 0.000000 15 H 3.693594 1.090179 1.783976 1.783133 0.000000 16 H 3.083658 2.628960 2.398707 2.935722 3.641417 17 H 2.543345 4.204333 4.284627 4.592420 5.016577 18 O 2.547899 3.695865 3.984146 3.942001 4.512446 16 17 18 16 H 0.000000 17 H 2.200964 0.000000 18 O 2.082836 0.966760 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 7 0 -0.400087 0.009673 0.002194 2 6 0 0.905056 -0.566203 -0.610968 3 1 0 0.828929 -1.647659 -0.473142 4 6 0 -0.465175 -0.380923 1.458560 5 1 0 0.437111 -0.023731 1.952148 6 1 0 -1.352513 0.070489 1.902488 7 1 0 -0.524199 -1.467621 1.528404 8 6 0 -0.401081 1.509166 -0.118634 9 1 0 -0.345133 1.781787 -1.173789 10 1 0 -1.323662 1.897450 0.312976 11 1 0 0.456382 1.903328 0.424733 12 6 0 -1.570932 -0.570370 -0.742202 13 1 0 -1.521978 -0.261438 -1.787180 14 1 0 -1.536253 -1.658187 -0.671116 15 1 0 -2.492744 -0.201929 -0.291640 16 1 0 0.873519 -0.315604 -1.675572 17 1 0 2.456852 0.599448 -0.450835 18 8 0 2.004636 -0.086758 0.058328 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5528540 2.6803126 2.6737323 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 284.9053239027 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=66347254. SCF Done: E(RB3LYP) = -289.394707234 A.U. after 4 cycles Convg = 0.8387D-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 7 -0.000002735 -0.000001099 0.000000527 2 6 0.000001751 0.000000892 0.000000429 3 1 -0.000000563 -0.000000063 -0.000001385 4 6 0.000001170 0.000000578 -0.000000139 5 1 -0.000000866 -0.000000211 -0.000000135 6 1 -0.000001000 -0.000000787 0.000000354 7 1 -0.000001173 -0.000000575 0.000000002 8 6 0.000000683 0.000001137 -0.000000550 9 1 0.000000657 -0.000000222 0.000000384 10 1 0.000000386 -0.000000556 0.000000758 11 1 0.000000192 -0.000000159 0.000000343 12 6 0.000001597 -0.000000300 0.000000493 13 1 0.000000318 0.000000006 0.000000030 14 1 -0.000000586 -0.000000352 0.000000052 15 1 -0.000000316 -0.000000312 0.000000589 16 1 0.000000134 0.000000409 -0.000000303 17 1 -0.000000540 -0.000000285 -0.000001129 18 8 0.000000890 0.000001900 -0.000000320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002735 RMS 0.000000812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000001305 RMS 0.000000290 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= -8.28D-10 DEPred=-3.54D-10 R= 2.34D+00 Trust test= 2.34D+00 RLast= 2.37D-04 DXMaxT set to 7.50D-02 ITU= 0 -1 0 0 -1 0 Eigenvalues --- 0.00269 0.00321 0.00327 0.00516 0.00774 Eigenvalues --- 0.04523 0.04839 0.05073 0.05706 0.05806 Eigenvalues --- 0.05825 0.05881 0.05906 0.05915 0.06189 Eigenvalues --- 0.06500 0.11215 0.13847 0.14326 0.14520 Eigenvalues --- 0.15489 0.15963 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16060 0.16065 0.16607 0.17446 Eigenvalues --- 0.22362 0.26587 0.31581 0.31915 0.32315 Eigenvalues --- 0.34319 0.34516 0.34642 0.34725 0.34737 Eigenvalues --- 0.34765 0.34796 0.34821 0.34902 0.35040 Eigenvalues --- 0.35636 0.49813 0.54150 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.24714 -0.22327 -0.00821 -0.00972 -0.00593 Iteration 1 RMS(Cart)= 0.00001362 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93425 0.00000 -0.00001 0.00000 -0.00001 2.93425 R2 2.85205 0.00000 0.00000 0.00000 0.00000 2.85205 R3 2.84282 0.00000 0.00000 0.00000 0.00000 2.84282 R4 2.84180 0.00000 0.00000 0.00000 0.00000 2.84180 R5 2.06520 0.00000 0.00000 0.00000 0.00000 2.06520 R6 2.06766 0.00000 0.00000 0.00000 0.00000 2.06766 R7 2.59581 0.00000 0.00000 0.00000 0.00000 2.59582 R8 2.05740 0.00000 0.00000 0.00000 0.00000 2.05740 R9 2.05990 0.00000 0.00000 0.00000 0.00000 2.05990 R10 2.06082 0.00000 0.00000 0.00000 0.00000 2.06082 R11 2.06215 0.00000 0.00000 0.00000 0.00000 2.06215 R12 2.05989 0.00000 0.00000 0.00000 0.00000 2.05989 R13 2.05785 0.00000 0.00000 0.00000 0.00000 2.05785 R14 2.06129 0.00000 0.00000 0.00000 0.00000 2.06129 R15 2.06110 0.00000 0.00000 0.00000 0.00000 2.06110 R16 2.06014 0.00000 0.00000 0.00000 0.00000 2.06014 R17 1.82691 0.00000 0.00000 0.00000 0.00000 1.82691 A1 1.89792 0.00000 0.00000 0.00000 0.00000 1.89792 A2 1.91614 0.00000 0.00000 0.00000 0.00000 1.91614 A3 1.89221 0.00000 0.00000 0.00000 0.00000 1.89221 A4 1.91287 0.00000 0.00000 0.00000 0.00000 1.91287 A5 1.92225 0.00000 0.00000 0.00000 0.00000 1.92225 A6 1.92218 0.00000 0.00000 0.00000 0.00000 1.92218 A7 1.83243 0.00000 0.00000 0.00000 0.00000 1.83243 A8 1.84944 0.00000 0.00000 0.00000 0.00000 1.84944 A9 1.92942 0.00000 0.00000 0.00000 0.00000 1.92942 A10 1.92554 0.00000 0.00000 0.00000 0.00000 1.92554 A11 1.91740 0.00000 -0.00001 0.00000 -0.00001 1.91739 A12 2.00117 0.00000 0.00000 0.00000 0.00000 2.00117 A13 1.89318 0.00000 0.00000 0.00000 0.00000 1.89318 A14 1.89749 0.00000 0.00000 0.00000 0.00000 1.89749 A15 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A16 1.93278 0.00000 0.00000 0.00000 0.00000 1.93278 A17 1.92063 0.00000 0.00000 0.00000 0.00000 1.92064 A18 1.92039 0.00000 0.00000 0.00000 0.00000 1.92039 A19 1.90355 0.00000 0.00000 0.00000 0.00000 1.90355 A20 1.90055 0.00000 0.00000 0.00000 0.00000 1.90056 A21 1.89673 0.00000 0.00000 0.00000 0.00000 1.89673 A22 1.91481 0.00000 0.00000 0.00000 0.00000 1.91480 A23 1.93016 0.00000 0.00000 0.00000 0.00000 1.93016 A24 1.91764 0.00000 0.00000 0.00000 0.00000 1.91764 A25 1.90713 0.00000 0.00000 0.00000 0.00000 1.90713 A26 1.90464 0.00000 0.00000 0.00000 0.00000 1.90464 A27 1.90012 0.00000 0.00000 0.00000 0.00000 1.90012 A28 1.92142 0.00000 0.00000 0.00000 0.00000 1.92142 A29 1.91576 0.00000 0.00000 0.00000 0.00000 1.91576 A30 1.91455 0.00000 0.00000 0.00000 0.00000 1.91455 A31 1.94504 0.00000 0.00000 0.00000 0.00000 1.94503 D1 1.03892 0.00000 0.00000 0.00000 0.00000 1.03891 D2 3.07717 0.00000 0.00000 0.00000 0.00000 3.07717 D3 -1.02790 0.00000 0.00000 0.00000 0.00000 -1.02790 D4 3.13161 0.00000 0.00000 0.00000 -0.00001 3.13161 D5 -1.11333 0.00000 0.00000 0.00000 0.00000 -1.11333 D6 1.06479 0.00000 0.00000 0.00000 0.00000 1.06479 D7 -1.05103 0.00000 0.00000 0.00000 -0.00001 -1.05103 D8 0.98722 0.00000 0.00000 0.00000 0.00000 0.98722 D9 -3.11784 0.00000 0.00000 0.00000 0.00000 -3.11785 D10 0.98350 0.00000 0.00000 -0.00001 -0.00001 0.98349 D11 3.08646 0.00000 0.00000 -0.00001 -0.00001 3.08645 D12 -1.10550 0.00000 0.00000 -0.00001 -0.00001 -1.10551 D13 -1.11122 0.00000 0.00000 -0.00001 -0.00001 -1.11123 D14 0.99174 0.00000 0.00000 -0.00001 -0.00001 0.99173 D15 3.08297 0.00000 0.00000 -0.00001 -0.00001 3.08295 D16 3.05465 0.00000 0.00000 -0.00001 -0.00001 3.05464 D17 -1.12557 0.00000 0.00000 -0.00001 -0.00001 -1.12559 D18 0.96565 0.00000 0.00000 -0.00002 -0.00001 0.96564 D19 1.04956 0.00000 -0.00001 0.00000 -0.00001 1.04956 D20 3.13871 0.00000 -0.00001 0.00000 -0.00001 3.13870 D21 -1.05592 0.00000 -0.00001 0.00000 0.00000 -1.05593 D22 3.13312 0.00000 0.00000 0.00000 -0.00001 3.13312 D23 -1.06092 0.00000 -0.00001 0.00000 -0.00001 -1.06093 D24 1.02764 0.00000 -0.00001 0.00000 -0.00001 1.02763 D25 -1.03271 0.00000 -0.00001 0.00000 0.00000 -1.03271 D26 1.05644 0.00000 -0.00001 0.00000 0.00000 1.05643 D27 -3.13819 0.00000 -0.00001 0.00000 0.00000 -3.13820 D28 -1.08870 0.00000 0.00000 0.00000 0.00000 -1.08870 D29 1.01310 0.00000 0.00000 0.00001 0.00000 1.01310 D30 3.10232 0.00000 0.00000 0.00000 0.00000 3.10232 D31 3.11984 0.00000 0.00000 0.00001 0.00000 3.11984 D32 -1.06155 0.00000 -0.00001 0.00001 0.00000 -1.06154 D33 1.02767 0.00000 -0.00001 0.00001 0.00000 1.02767 D34 1.00809 0.00000 0.00000 0.00000 0.00000 1.00809 D35 3.10989 0.00000 0.00000 0.00001 0.00000 3.10989 D36 -1.08408 0.00000 0.00000 0.00000 0.00000 -1.08408 D37 -1.81366 0.00000 0.00003 0.00005 0.00008 -1.81358 D38 2.45526 0.00000 0.00003 0.00005 0.00008 2.45534 D39 0.27531 0.00000 0.00004 0.00004 0.00008 0.27539 Item Value Threshold Converged? Maximum Force 0.000001 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000073 0.000060 NO RMS Displacement 0.000014 0.000040 YES Predicted change in Energy=-9.136081D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.400024 -0.009694 -0.002112 2 6 0 0.904910 0.575560 0.602547 3 1 0 0.828701 1.654792 0.448317 4 6 0 -0.464814 0.358765 -1.464250 5 1 0 0.437631 -0.005760 -1.952152 6 1 0 -1.351993 -0.099437 -1.901488 7 1 0 -0.523956 1.444272 -1.550578 8 6 0 -0.400883 -1.507183 0.141439 9 1 0 -0.345146 -1.763768 1.200620 10 1 0 -1.323323 -1.902072 -0.284441 11 1 0 0.456747 -1.909444 -0.395694 12 6 0 -1.571107 0.581438 0.733133 13 1 0 -1.522359 0.288392 1.782687 14 1 0 -1.536531 1.668055 0.645566 15 1 0 -2.492773 0.206102 0.287998 16 1 0 0.873151 0.341132 1.670823 17 1 0 2.456833 -0.592257 0.460445 18 8 0 2.004703 0.086146 -0.059144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.552736 0.000000 3 H 2.117350 1.092857 0.000000 4 C 1.509241 2.488934 2.647788 0.000000 5 H 2.122343 2.661348 2.944932 1.088731 0.000000 6 H 2.126483 3.437939 3.654358 1.090052 1.792790 7 H 2.127704 2.726218 2.422722 1.090539 1.785638 8 C 1.504354 2.501106 3.406485 2.462536 2.709336 9 H 2.127522 2.718968 3.691941 3.408958 3.693684 10 H 2.124449 3.448250 4.221306 2.690794 3.078672 11 H 2.120852 2.715249 3.681642 2.671303 2.459052 12 C 1.503814 2.479465 2.644293 2.470215 3.404495 13 H 2.129319 2.714191 3.029039 3.415546 4.228134 14 H 2.127434 2.675076 2.373480 2.704467 3.667031 15 H 2.123753 3.432155 3.627202 2.684454 3.694648 16 H 2.131377 1.094156 1.795049 3.408686 3.665509 17 H 2.952114 1.947423 2.774922 3.625592 3.200278 18 O 2.407312 1.373647 2.025129 2.854322 2.459195 6 7 8 9 10 6 H 0.000000 7 H 1.786567 0.000000 8 C 2.657049 3.404284 0.000000 9 H 3.661531 4.229962 1.091241 0.000000 10 H 2.421808 3.666075 1.090049 1.783638 0.000000 11 H 2.969020 3.680074 1.088970 1.792336 1.783558 12 C 2.729988 2.656378 2.466143 2.687288 2.695306 13 H 3.708448 3.666541 2.678711 2.436390 3.018405 14 H 3.105732 2.428670 3.409689 3.674901 3.695427 15 H 2.487686 2.964737 2.707920 3.053780 2.477842 16 H 4.231640 3.680523 2.716329 2.477083 3.698583 17 H 4.508742 4.132404 3.017515 3.125921 4.069405 18 O 3.833547 3.234655 2.892365 3.245147 3.883237 11 12 13 14 15 11 H 0.000000 12 C 3.404546 0.000000 13 H 3.673240 1.090787 0.000000 14 H 4.225622 1.090688 1.787936 0.000000 15 H 3.693594 1.090179 1.783976 1.783132 0.000000 16 H 3.083663 2.628955 2.398701 2.935719 3.641412 17 H 2.543286 4.204310 4.284606 4.592411 5.016544 18 O 2.547904 3.695867 3.984145 3.942003 4.512448 16 17 18 16 H 0.000000 17 H 2.200972 0.000000 18 O 2.082838 0.966760 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 7 0 -0.400086 0.009673 0.002195 2 6 0 0.905051 -0.566192 -0.610982 3 1 0 0.828926 -1.647650 -0.473177 4 6 0 -0.465169 -0.380955 1.458554 5 1 0 0.437124 -0.023785 1.952143 6 1 0 -1.352499 0.070459 1.902496 7 1 0 -0.524211 -1.467654 1.528373 8 6 0 -0.401078 1.509168 -0.118599 9 1 0 -0.345126 1.781815 -1.173748 10 1 0 -1.323659 1.897446 0.313017 11 1 0 0.456385 1.903318 0.424779 12 6 0 -1.570935 -0.570351 -0.742213 13 1 0 -1.521980 -0.261395 -1.787184 14 1 0 -1.536259 -1.658169 -0.671149 15 1 0 -2.492744 -0.201917 -0.291641 16 1 0 0.873511 -0.315571 -1.675582 17 1 0 2.456813 0.599498 -0.450803 18 8 0 2.004639 -0.086766 0.058319 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5528497 2.6803144 2.6737339 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 284.9053476557 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=66347254. SCF Done: E(RB3LYP) = -289.394707234 A.U. after 4 cycles Convg = 0.5893D-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 7 -0.000003594 -0.000001539 0.000000064 2 6 0.000003755 0.000000699 0.000000192 3 1 -0.000000389 -0.000000107 -0.000001255 4 6 0.000000099 -0.000000238 0.000000285 5 1 -0.000000755 0.000000037 -0.000000171 6 1 -0.000000866 -0.000000636 0.000000308 7 1 -0.000000851 -0.000000267 -0.000000069 8 6 0.000000583 0.000001164 -0.000000141 9 1 0.000000656 0.000000029 0.000000280 10 1 0.000000421 -0.000000480 0.000000591 11 1 0.000000060 -0.000000134 0.000000134 12 6 0.000001435 -0.000000548 -0.000000418 13 1 0.000000298 -0.000000006 0.000000271 14 1 -0.000000419 -0.000000184 0.000000191 15 1 -0.000000284 -0.000000415 0.000000691 16 1 0.000000210 0.000000423 -0.000000322 17 1 -0.000000148 0.000000256 -0.000000995 18 8 -0.000000214 0.000001945 0.000000363 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003755 RMS 0.000000928 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000003007 RMS 0.000000427 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= 1.51D-10 DEPred=-9.14D-11 R=-1.66D+00 Trust test=-1.66D+00 RLast= 1.43D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00256 0.00303 0.00327 0.00476 0.00530 Eigenvalues --- 0.04445 0.04850 0.05077 0.05685 0.05797 Eigenvalues --- 0.05827 0.05884 0.05910 0.05921 0.06194 Eigenvalues --- 0.06459 0.11094 0.13847 0.14335 0.14531 Eigenvalues --- 0.15417 0.15990 0.16000 0.16000 0.16000 Eigenvalues --- 0.16034 0.16086 0.16098 0.16694 0.17367 Eigenvalues --- 0.22331 0.30433 0.31815 0.32039 0.32985 Eigenvalues --- 0.34376 0.34506 0.34694 0.34733 0.34755 Eigenvalues --- 0.34795 0.34819 0.34886 0.35009 0.35043 Eigenvalues --- 0.35826 0.52257 0.54248 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.64663 -0.49925 -0.27391 0.11034 0.01618 Iteration 1 RMS(Cart)= 0.00001253 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93425 0.00000 0.00000 0.00001 0.00001 2.93425 R2 2.85205 0.00000 0.00000 0.00000 0.00000 2.85205 R3 2.84282 0.00000 0.00000 0.00000 0.00000 2.84281 R4 2.84180 0.00000 0.00000 0.00000 0.00000 2.84179 R5 2.06520 0.00000 0.00000 0.00000 0.00000 2.06520 R6 2.06766 0.00000 0.00000 0.00000 0.00000 2.06766 R7 2.59582 0.00000 0.00000 0.00000 0.00000 2.59582 R8 2.05740 0.00000 0.00000 0.00000 0.00000 2.05740 R9 2.05990 0.00000 0.00000 0.00000 0.00000 2.05990 R10 2.06082 0.00000 0.00000 0.00000 0.00000 2.06082 R11 2.06215 0.00000 0.00000 0.00000 0.00000 2.06215 R12 2.05989 0.00000 0.00000 0.00000 0.00000 2.05989 R13 2.05785 0.00000 0.00000 0.00000 0.00000 2.05785 R14 2.06129 0.00000 0.00000 0.00000 0.00000 2.06129 R15 2.06110 0.00000 0.00000 0.00000 0.00000 2.06110 R16 2.06014 0.00000 0.00000 0.00000 0.00000 2.06014 R17 1.82691 0.00000 0.00000 0.00000 0.00000 1.82691 A1 1.89792 0.00000 0.00000 0.00000 0.00000 1.89792 A2 1.91614 0.00000 0.00000 0.00000 0.00000 1.91614 A3 1.89221 0.00000 0.00000 0.00000 0.00000 1.89221 A4 1.91287 0.00000 0.00000 0.00000 0.00000 1.91287 A5 1.92225 0.00000 0.00000 0.00000 0.00000 1.92225 A6 1.92218 0.00000 0.00000 0.00000 0.00000 1.92218 A7 1.83243 0.00000 0.00000 0.00000 0.00000 1.83243 A8 1.84944 0.00000 0.00000 0.00000 0.00000 1.84944 A9 1.92942 0.00000 0.00000 0.00001 0.00001 1.92943 A10 1.92554 0.00000 0.00000 0.00000 0.00000 1.92554 A11 1.91739 0.00000 -0.00001 0.00000 -0.00001 1.91738 A12 2.00117 0.00000 0.00000 0.00000 0.00000 2.00117 A13 1.89318 0.00000 0.00000 0.00000 0.00000 1.89318 A14 1.89749 0.00000 0.00000 0.00000 0.00000 1.89749 A15 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A16 1.93278 0.00000 0.00000 0.00000 0.00000 1.93278 A17 1.92064 0.00000 0.00000 0.00000 0.00000 1.92064 A18 1.92039 0.00000 0.00000 0.00000 0.00000 1.92039 A19 1.90355 0.00000 0.00000 0.00000 0.00000 1.90355 A20 1.90056 0.00000 0.00000 0.00000 0.00000 1.90056 A21 1.89673 0.00000 0.00000 0.00000 0.00000 1.89673 A22 1.91480 0.00000 0.00000 0.00000 0.00000 1.91480 A23 1.93016 0.00000 0.00000 0.00000 0.00000 1.93015 A24 1.91764 0.00000 0.00000 0.00000 0.00000 1.91764 A25 1.90713 0.00000 0.00000 0.00000 0.00000 1.90713 A26 1.90464 0.00000 0.00000 0.00000 0.00000 1.90465 A27 1.90012 0.00000 0.00000 0.00000 0.00000 1.90012 A28 1.92142 0.00000 0.00000 0.00000 0.00000 1.92142 A29 1.91576 0.00000 0.00000 0.00000 0.00000 1.91576 A30 1.91455 0.00000 0.00000 0.00000 0.00000 1.91454 A31 1.94503 0.00000 0.00000 0.00000 0.00000 1.94503 D1 1.03891 0.00000 0.00000 -0.00001 -0.00001 1.03890 D2 3.07717 0.00000 0.00000 -0.00001 -0.00001 3.07716 D3 -1.02790 0.00000 0.00000 0.00000 0.00000 -1.02790 D4 3.13161 0.00000 -0.00001 -0.00001 -0.00001 3.13159 D5 -1.11333 0.00000 0.00000 0.00000 -0.00001 -1.11334 D6 1.06479 0.00000 0.00000 0.00000 0.00000 1.06479 D7 -1.05103 0.00000 -0.00001 -0.00001 -0.00001 -1.05104 D8 0.98722 0.00000 0.00000 0.00000 -0.00001 0.98721 D9 -3.11785 0.00000 0.00000 0.00000 0.00000 -3.11785 D10 0.98349 0.00000 -0.00001 0.00000 0.00000 0.98348 D11 3.08645 0.00000 -0.00001 0.00000 -0.00001 3.08644 D12 -1.10551 0.00000 -0.00001 0.00000 -0.00001 -1.10552 D13 -1.11123 0.00000 -0.00001 0.00000 -0.00001 -1.11124 D14 0.99173 0.00000 -0.00001 0.00000 -0.00001 0.99172 D15 3.08295 0.00000 -0.00001 0.00000 -0.00001 3.08294 D16 3.05464 0.00000 -0.00001 0.00000 -0.00001 3.05463 D17 -1.12559 0.00000 -0.00001 0.00000 -0.00001 -1.12559 D18 0.96564 0.00000 -0.00001 0.00000 -0.00001 0.96563 D19 1.04956 0.00000 0.00001 -0.00002 -0.00001 1.04955 D20 3.13870 0.00000 0.00000 -0.00001 -0.00001 3.13869 D21 -1.05593 0.00000 0.00001 -0.00002 -0.00001 -1.05594 D22 3.13312 0.00000 0.00001 -0.00001 -0.00001 3.13311 D23 -1.06093 0.00000 0.00000 -0.00001 -0.00001 -1.06094 D24 1.02763 0.00000 0.00001 -0.00002 -0.00001 1.02762 D25 -1.03271 0.00000 0.00001 -0.00001 -0.00001 -1.03272 D26 1.05643 0.00000 0.00000 -0.00001 -0.00001 1.05642 D27 -3.13820 0.00000 0.00001 -0.00002 -0.00001 -3.13821 D28 -1.08870 0.00000 0.00000 0.00000 0.00000 -1.08869 D29 1.01310 0.00000 0.00000 0.00000 0.00000 1.01311 D30 3.10232 0.00000 0.00000 0.00000 0.00000 3.10232 D31 3.11984 0.00000 0.00000 0.00001 0.00000 3.11985 D32 -1.06154 0.00000 0.00000 0.00001 0.00000 -1.06154 D33 1.02767 0.00000 0.00000 0.00000 0.00000 1.02768 D34 1.00809 0.00000 0.00000 0.00000 0.00000 1.00809 D35 3.10989 0.00000 0.00000 0.00000 0.00000 3.10989 D36 -1.08408 0.00000 0.00000 0.00000 0.00000 -1.08408 D37 -1.81358 0.00000 0.00005 0.00003 0.00008 -1.81350 D38 2.45534 0.00000 0.00005 0.00003 0.00009 2.45543 D39 0.27539 0.00000 0.00006 0.00003 0.00009 0.27548 Item Value Threshold Converged? Maximum Force 0.000003 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000065 0.000060 NO RMS Displacement 0.000013 0.000040 YES Predicted change in Energy=-7.400285D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.400023 -0.009694 -0.002112 2 6 0 0.904912 0.575566 0.602550 3 1 0 0.828704 1.654796 0.448309 4 6 0 -0.464812 0.358766 -1.464250 5 1 0 0.437637 -0.005752 -1.952150 6 1 0 -1.351987 -0.099443 -1.901490 7 1 0 -0.523966 1.444272 -1.550576 8 6 0 -0.400880 -1.507181 0.141438 9 1 0 -0.345133 -1.763769 1.200618 10 1 0 -1.323324 -1.902072 -0.284432 11 1 0 0.456743 -1.909444 -0.395703 12 6 0 -1.571106 0.581436 0.733133 13 1 0 -1.522358 0.288392 1.782687 14 1 0 -1.536534 1.668053 0.645564 15 1 0 -2.492773 0.206099 0.287999 16 1 0 0.873149 0.341145 1.670828 17 1 0 2.456803 -0.592292 0.460434 18 8 0 2.004716 0.086160 -0.059129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.552740 0.000000 3 H 2.117351 1.092857 0.000000 4 C 1.509241 2.488938 2.647784 0.000000 5 H 2.122342 2.661347 2.944920 1.088730 0.000000 6 H 2.126483 3.437943 3.654357 1.090052 1.792790 7 H 2.127703 2.726224 2.422721 1.090539 1.785640 8 C 1.504352 2.501111 3.406486 2.462536 2.709337 9 H 2.127522 2.718968 3.691944 3.408959 3.693683 10 H 2.124449 3.448255 4.221308 2.690800 3.078684 11 H 2.120852 2.715261 3.681646 2.671299 2.459051 12 C 1.503813 2.479466 2.644298 2.470214 3.404494 13 H 2.129318 2.714191 3.029046 3.415546 4.228132 14 H 2.127434 2.675078 2.373487 2.704465 3.667027 15 H 2.123754 3.432158 3.627207 2.684456 3.694650 16 H 2.131380 1.094156 1.795050 3.408689 3.665511 17 H 2.952089 1.947422 2.774933 3.625570 3.200253 18 O 2.407324 1.373647 2.025121 2.854338 2.459209 6 7 8 9 10 6 H 0.000000 7 H 1.786566 0.000000 8 C 2.657045 3.404283 0.000000 9 H 3.661531 4.229962 1.091241 0.000000 10 H 2.421811 3.666076 1.090049 1.783636 0.000000 11 H 2.969007 3.680073 1.088969 1.792336 1.783557 12 C 2.729991 2.656373 2.466141 2.687292 2.695300 13 H 3.708450 3.666537 2.678711 2.436396 3.018398 14 H 3.105734 2.428663 3.409687 3.674905 3.695422 15 H 2.487692 2.964731 2.707918 3.053786 2.477836 16 H 4.231643 3.680525 2.716338 2.477090 3.698589 17 H 4.508710 4.132401 3.017472 3.125873 4.069363 18 O 3.833562 3.234673 2.892379 3.245149 3.883256 11 12 13 14 15 11 H 0.000000 12 C 3.404545 0.000000 13 H 3.673242 1.090786 0.000000 14 H 4.225622 1.090688 1.787936 0.000000 15 H 3.693591 1.090180 1.783976 1.783130 0.000000 16 H 3.083682 2.628952 2.398697 2.935715 3.641412 17 H 2.543246 4.204290 4.284587 4.592404 5.016519 18 O 2.547928 3.695873 3.984148 3.942008 4.512459 16 17 18 16 H 0.000000 17 H 2.200982 0.000000 18 O 2.082838 0.966761 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 7 0 -0.400088 0.009673 0.002194 2 6 0 0.905057 -0.566231 -0.610941 3 1 0 0.828937 -1.647679 -0.473052 4 6 0 -0.465176 -0.380859 1.458579 5 1 0 0.437117 -0.023658 1.952147 6 1 0 -1.352506 0.070588 1.902488 7 1 0 -0.524224 -1.467553 1.528469 8 6 0 -0.401084 1.509159 -0.118698 9 1 0 -0.345120 1.781738 -1.173865 10 1 0 -1.323674 1.897463 0.312876 11 1 0 0.456367 1.903351 0.424665 12 6 0 -1.570930 -0.570404 -0.742180 13 1 0 -1.521971 -0.261519 -1.787172 14 1 0 -1.536254 -1.658217 -0.671041 15 1 0 -2.492744 -0.201943 -0.291638 16 1 0 0.873516 -0.315690 -1.675559 17 1 0 2.456780 0.599518 -0.450817 18 8 0 2.004649 -0.086763 0.058322 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5528462 2.6803057 2.6737239 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 284.9051331263 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=66347254. SCF Done: E(RB3LYP) = -289.394707235 A.U. after 4 cycles Convg = 0.7235D-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 7 -0.000002582 -0.000001229 -0.000000438 2 6 0.000004186 0.000000701 -0.000000423 3 1 -0.000000589 0.000000145 -0.000000850 4 6 -0.000000698 -0.000000709 0.000000827 5 1 -0.000000437 0.000000210 -0.000000373 6 1 -0.000000599 -0.000000564 0.000000369 7 1 -0.000000545 -0.000000117 -0.000000242 8 6 0.000000651 0.000000737 0.000000409 9 1 0.000000704 0.000000191 0.000000162 10 1 0.000000385 -0.000000401 0.000000418 11 1 0.000000205 -0.000000102 0.000000005 12 6 0.000000748 -0.000000299 -0.000000495 13 1 0.000000304 0.000000025 0.000000449 14 1 -0.000000233 -0.000000150 0.000000369 15 1 -0.000000033 -0.000000525 0.000000725 16 1 0.000000007 0.000000306 -0.000000420 17 1 0.000000140 0.000000607 -0.000000933 18 8 -0.000001613 0.000001174 0.000000440 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004186 RMS 0.000000872 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000001985 RMS 0.000000340 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= -8.26D-10 DEPred=-7.40D-11 R= 1.12D+01 Trust test= 1.12D+01 RLast= 1.60D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00242 0.00322 0.00330 0.00408 0.00524 Eigenvalues --- 0.04422 0.04867 0.05079 0.05780 0.05804 Eigenvalues --- 0.05853 0.05884 0.05904 0.05972 0.06208 Eigenvalues --- 0.06401 0.10788 0.13833 0.14415 0.14539 Eigenvalues --- 0.15260 0.15990 0.16000 0.16000 0.16006 Eigenvalues --- 0.16039 0.16117 0.16129 0.16795 0.17310 Eigenvalues --- 0.22712 0.24350 0.31400 0.31990 0.32474 Eigenvalues --- 0.34344 0.34498 0.34703 0.34734 0.34759 Eigenvalues --- 0.34789 0.34806 0.34854 0.34974 0.35057 Eigenvalues --- 0.35298 0.53043 0.54173 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-2.09404469D-11. DidBck=F Rises=F RFO-DIIS coefs: 1.60281 -0.52828 -0.33296 0.26819 -0.00976 Iteration 1 RMS(Cart)= 0.00000704 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93425 0.00000 0.00001 0.00000 0.00001 2.93427 R2 2.85205 0.00000 0.00000 0.00000 0.00000 2.85205 R3 2.84281 0.00000 0.00000 0.00000 0.00000 2.84281 R4 2.84179 0.00000 0.00000 0.00000 0.00000 2.84179 R5 2.06520 0.00000 0.00000 0.00000 0.00000 2.06520 R6 2.06766 0.00000 0.00000 0.00000 0.00000 2.06766 R7 2.59582 0.00000 0.00000 0.00000 -0.00001 2.59581 R8 2.05740 0.00000 0.00000 0.00000 0.00000 2.05740 R9 2.05990 0.00000 0.00000 0.00000 0.00000 2.05990 R10 2.06082 0.00000 0.00000 0.00000 0.00000 2.06082 R11 2.06215 0.00000 0.00000 0.00000 0.00000 2.06215 R12 2.05989 0.00000 0.00000 0.00000 0.00000 2.05989 R13 2.05785 0.00000 0.00000 0.00000 0.00000 2.05785 R14 2.06129 0.00000 0.00000 0.00000 0.00000 2.06129 R15 2.06110 0.00000 0.00000 0.00000 0.00000 2.06110 R16 2.06014 0.00000 0.00000 0.00000 0.00000 2.06014 R17 1.82691 0.00000 0.00000 0.00000 0.00000 1.82691 A1 1.89792 0.00000 0.00000 0.00000 0.00000 1.89792 A2 1.91614 0.00000 0.00000 0.00000 0.00000 1.91614 A3 1.89221 0.00000 0.00000 0.00000 0.00000 1.89221 A4 1.91287 0.00000 0.00000 0.00000 0.00000 1.91287 A5 1.92225 0.00000 0.00000 0.00000 0.00000 1.92225 A6 1.92218 0.00000 0.00000 0.00000 0.00000 1.92218 A7 1.83243 0.00000 -0.00001 0.00000 -0.00001 1.83242 A8 1.84944 0.00000 0.00000 0.00000 -0.00001 1.84944 A9 1.92943 0.00000 0.00000 0.00000 0.00000 1.92944 A10 1.92554 0.00000 0.00000 0.00000 0.00001 1.92555 A11 1.91738 0.00000 0.00000 0.00000 0.00000 1.91738 A12 2.00117 0.00000 0.00000 0.00000 0.00000 2.00118 A13 1.89318 0.00000 0.00000 0.00000 0.00000 1.89318 A14 1.89749 0.00000 0.00000 0.00000 0.00000 1.89749 A15 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A16 1.93278 0.00000 0.00000 0.00000 0.00000 1.93278 A17 1.92064 0.00000 0.00000 0.00000 0.00000 1.92064 A18 1.92039 0.00000 0.00000 0.00000 0.00000 1.92039 A19 1.90355 0.00000 0.00000 0.00000 0.00000 1.90355 A20 1.90056 0.00000 0.00000 0.00000 0.00000 1.90056 A21 1.89673 0.00000 0.00000 0.00000 0.00000 1.89673 A22 1.91480 0.00000 0.00000 0.00000 0.00000 1.91480 A23 1.93015 0.00000 0.00000 0.00000 0.00000 1.93015 A24 1.91764 0.00000 0.00000 0.00000 0.00000 1.91764 A25 1.90713 0.00000 0.00000 0.00000 0.00000 1.90714 A26 1.90465 0.00000 0.00000 0.00000 0.00000 1.90465 A27 1.90012 0.00000 0.00000 0.00000 0.00000 1.90012 A28 1.92142 0.00000 0.00000 0.00000 0.00000 1.92142 A29 1.91576 0.00000 0.00000 0.00000 0.00000 1.91576 A30 1.91454 0.00000 0.00000 0.00000 0.00000 1.91454 A31 1.94503 0.00000 0.00000 0.00000 0.00000 1.94503 D1 1.03890 0.00000 -0.00001 0.00000 -0.00001 1.03890 D2 3.07716 0.00000 0.00000 0.00000 -0.00001 3.07715 D3 -1.02790 0.00000 0.00000 0.00000 0.00000 -1.02791 D4 3.13159 0.00000 -0.00001 0.00000 -0.00001 3.13159 D5 -1.11334 0.00000 -0.00001 0.00000 -0.00001 -1.11334 D6 1.06479 0.00000 0.00000 0.00000 0.00000 1.06479 D7 -1.05104 0.00000 0.00000 0.00000 -0.00001 -1.05105 D8 0.98721 0.00000 0.00000 0.00000 0.00000 0.98721 D9 -3.11785 0.00000 0.00000 0.00000 0.00000 -3.11785 D10 0.98348 0.00000 -0.00001 0.00000 -0.00001 0.98347 D11 3.08644 0.00000 -0.00001 0.00000 -0.00001 3.08644 D12 -1.10552 0.00000 -0.00001 0.00000 -0.00001 -1.10553 D13 -1.11124 0.00000 -0.00001 0.00000 -0.00001 -1.11125 D14 0.99172 0.00000 -0.00001 0.00000 0.00000 0.99172 D15 3.08294 0.00000 -0.00001 0.00000 0.00000 3.08294 D16 3.05463 0.00000 -0.00001 0.00000 -0.00001 3.05462 D17 -1.12559 0.00000 -0.00001 0.00000 -0.00001 -1.12560 D18 0.96563 0.00000 -0.00001 0.00000 -0.00001 0.96562 D19 1.04955 0.00000 0.00000 0.00001 0.00000 1.04955 D20 3.13869 0.00000 0.00000 0.00000 0.00000 3.13869 D21 -1.05594 0.00000 0.00000 0.00000 0.00000 -1.05594 D22 3.13311 0.00000 0.00000 0.00001 0.00000 3.13311 D23 -1.06094 0.00000 0.00000 0.00000 0.00000 -1.06094 D24 1.02762 0.00000 0.00000 0.00000 0.00000 1.02762 D25 -1.03272 0.00000 0.00000 0.00001 0.00000 -1.03272 D26 1.05642 0.00000 0.00000 0.00001 0.00000 1.05642 D27 -3.13821 0.00000 0.00000 0.00000 0.00000 -3.13820 D28 -1.08869 0.00000 0.00000 -0.00001 -0.00001 -1.08870 D29 1.01311 0.00000 0.00001 -0.00001 -0.00001 1.01310 D30 3.10232 0.00000 0.00000 -0.00001 0.00000 3.10232 D31 3.11985 0.00000 0.00001 -0.00001 0.00000 3.11984 D32 -1.06154 0.00000 0.00001 -0.00001 0.00000 -1.06154 D33 1.02768 0.00000 0.00001 -0.00001 0.00000 1.02767 D34 1.00809 0.00000 0.00001 -0.00001 0.00000 1.00809 D35 3.10989 0.00000 0.00001 -0.00001 0.00000 3.10989 D36 -1.08408 0.00000 0.00001 -0.00001 0.00000 -1.08408 D37 -1.81350 0.00000 0.00003 0.00001 0.00004 -1.81345 D38 2.45543 0.00000 0.00003 0.00001 0.00005 2.45547 D39 0.27548 0.00000 0.00003 0.00001 0.00004 0.27552 Item Value Threshold Converged? Maximum Force 0.000002 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000036 0.000060 YES RMS Displacement 0.000007 0.000040 YES Predicted change in Energy=-2.939867D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5527 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5092 -DE/DX = 0.0 ! ! R3 R(1,8) 1.5044 -DE/DX = 0.0 ! ! R4 R(1,12) 1.5038 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0929 -DE/DX = 0.0 ! ! R6 R(2,16) 1.0942 -DE/DX = 0.0 ! ! R7 R(2,18) 1.3736 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0887 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0901 -DE/DX = 0.0 ! ! R10 R(4,7) 1.0905 -DE/DX = 0.0 ! ! R11 R(8,9) 1.0912 -DE/DX = 0.0 ! ! R12 R(8,10) 1.09 -DE/DX = 0.0 ! ! R13 R(8,11) 1.089 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0908 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0907 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0902 -DE/DX = 0.0 ! ! R17 R(17,18) 0.9668 -DE/DX = 0.0 ! ! A1 A(2,1,4) 108.7428 -DE/DX = 0.0 ! ! A2 A(2,1,8) 109.7867 -DE/DX = 0.0 ! ! A3 A(2,1,12) 108.4155 -DE/DX = 0.0 ! ! A4 A(4,1,8) 109.5994 -DE/DX = 0.0 ! ! A5 A(4,1,12) 110.1369 -DE/DX = 0.0 ! ! A6 A(8,1,12) 110.1327 -DE/DX = 0.0 ! ! A7 A(1,2,3) 104.9903 -DE/DX = 0.0 ! ! A8 A(1,2,16) 105.9652 -DE/DX = 0.0 ! ! A9 A(1,2,18) 110.5484 -DE/DX = 0.0 ! ! A10 A(3,2,16) 110.3253 -DE/DX = 0.0 ! ! A11 A(3,2,18) 109.8578 -DE/DX = 0.0 ! ! A12 A(16,2,18) 114.6588 -DE/DX = 0.0 ! ! A13 A(1,4,5) 108.4712 -DE/DX = 0.0 ! ! A14 A(1,4,6) 108.7182 -DE/DX = 0.0 ! ! A15 A(1,4,7) 108.7855 -DE/DX = 0.0 ! ! A16 A(5,4,6) 110.7403 -DE/DX = 0.0 ! ! A17 A(5,4,7) 110.0447 -DE/DX = 0.0 ! ! A18 A(6,4,7) 110.0303 -DE/DX = 0.0 ! ! A19 A(1,8,9) 109.0656 -DE/DX = 0.0 ! ! A20 A(1,8,10) 108.8939 -DE/DX = 0.0 ! ! A21 A(1,8,11) 108.6747 -DE/DX = 0.0 ! ! A22 A(9,8,10) 109.71 -DE/DX = 0.0 ! ! A23 A(9,8,11) 110.5897 -DE/DX = 0.0 ! ! A24 A(10,8,11) 109.8726 -DE/DX = 0.0 ! ! A25 A(1,12,13) 109.2707 -DE/DX = 0.0 ! ! A26 A(1,12,14) 109.1281 -DE/DX = 0.0 ! ! A27 A(1,12,15) 108.8687 -DE/DX = 0.0 ! ! A28 A(13,12,14) 110.0895 -DE/DX = 0.0 ! ! A29 A(13,12,15) 109.7652 -DE/DX = 0.0 ! ! A30 A(14,12,15) 109.6953 -DE/DX = 0.0 ! ! A31 A(2,18,17) 111.4421 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 59.5247 -DE/DX = 0.0 ! ! D2 D(4,1,2,16) 176.3081 -DE/DX = 0.0 ! ! D3 D(4,1,2,18) -58.8945 -DE/DX = 0.0 ! ! D4 D(8,1,2,3) 179.4271 -DE/DX = 0.0 ! ! D5 D(8,1,2,16) -63.7895 -DE/DX = 0.0 ! ! D6 D(8,1,2,18) 61.0079 -DE/DX = 0.0 ! ! D7 D(12,1,2,3) -60.2203 -DE/DX = 0.0 ! ! D8 D(12,1,2,16) 56.5631 -DE/DX = 0.0 ! ! D9 D(12,1,2,18) -178.6395 -DE/DX = 0.0 ! ! D10 D(2,1,4,5) 56.3494 -DE/DX = 0.0 ! ! D11 D(2,1,4,6) 176.8403 -DE/DX = 0.0 ! ! D12 D(2,1,4,7) -63.3417 -DE/DX = 0.0 ! ! D13 D(8,1,4,5) -63.6693 -DE/DX = 0.0 ! ! D14 D(8,1,4,6) 56.8215 -DE/DX = 0.0 ! ! D15 D(8,1,4,7) 176.6396 -DE/DX = 0.0 ! ! D16 D(12,1,4,5) 175.0174 -DE/DX = 0.0 ! ! D17 D(12,1,4,6) -64.4917 -DE/DX = 0.0 ! ! D18 D(12,1,4,7) 55.3263 -DE/DX = 0.0 ! ! D19 D(2,1,8,9) 60.1347 -DE/DX = 0.0 ! ! D20 D(2,1,8,10) 179.8337 -DE/DX = 0.0 ! ! D21 D(2,1,8,11) -60.5008 -DE/DX = 0.0 ! ! D22 D(4,1,8,9) 179.5137 -DE/DX = 0.0 ! ! D23 D(4,1,8,10) -60.7873 -DE/DX = 0.0 ! ! D24 D(4,1,8,11) 58.8782 -DE/DX = 0.0 ! ! D25 D(12,1,8,9) -59.1705 -DE/DX = 0.0 ! ! D26 D(12,1,8,10) 60.5285 -DE/DX = 0.0 ! ! D27 D(12,1,8,11) -179.806 -DE/DX = 0.0 ! ! D28 D(2,1,12,13) -62.3776 -DE/DX = 0.0 ! ! D29 D(2,1,12,14) 58.0467 -DE/DX = 0.0 ! ! D30 D(2,1,12,15) 177.7499 -DE/DX = 0.0 ! ! D31 D(4,1,12,13) 178.754 -DE/DX = 0.0 ! ! D32 D(4,1,12,14) -60.8217 -DE/DX = 0.0 ! ! D33 D(4,1,12,15) 58.8815 -DE/DX = 0.0 ! ! D34 D(8,1,12,13) 57.7595 -DE/DX = 0.0 ! ! D35 D(8,1,12,14) 178.1838 -DE/DX = 0.0 ! ! D36 D(8,1,12,15) -62.1131 -DE/DX = 0.0 ! ! D37 D(1,2,18,17) -103.9056 -DE/DX = 0.0 ! ! D38 D(3,2,18,17) 140.6855 -DE/DX = 0.0 ! ! D39 D(16,2,18,17) 15.784 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.400023 -0.009694 -0.002112 2 6 0 0.904912 0.575566 0.602550 3 1 0 0.828704 1.654796 0.448309 4 6 0 -0.464812 0.358766 -1.464250 5 1 0 0.437637 -0.005752 -1.952150 6 1 0 -1.351987 -0.099443 -1.901490 7 1 0 -0.523966 1.444272 -1.550576 8 6 0 -0.400880 -1.507181 0.141438 9 1 0 -0.345133 -1.763769 1.200618 10 1 0 -1.323324 -1.902072 -0.284432 11 1 0 0.456743 -1.909444 -0.395703 12 6 0 -1.571106 0.581436 0.733133 13 1 0 -1.522358 0.288392 1.782687 14 1 0 -1.536534 1.668053 0.645564 15 1 0 -2.492773 0.206099 0.287999 16 1 0 0.873149 0.341145 1.670828 17 1 0 2.456803 -0.592292 0.460434 18 8 0 2.004716 0.086160 -0.059129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.552740 0.000000 3 H 2.117351 1.092857 0.000000 4 C 1.509241 2.488938 2.647784 0.000000 5 H 2.122342 2.661347 2.944920 1.088730 0.000000 6 H 2.126483 3.437943 3.654357 1.090052 1.792790 7 H 2.127703 2.726224 2.422721 1.090539 1.785640 8 C 1.504352 2.501111 3.406486 2.462536 2.709337 9 H 2.127522 2.718968 3.691944 3.408959 3.693683 10 H 2.124449 3.448255 4.221308 2.690800 3.078684 11 H 2.120852 2.715261 3.681646 2.671299 2.459051 12 C 1.503813 2.479466 2.644298 2.470214 3.404494 13 H 2.129318 2.714191 3.029046 3.415546 4.228132 14 H 2.127434 2.675078 2.373487 2.704465 3.667027 15 H 2.123754 3.432158 3.627207 2.684456 3.694650 16 H 2.131380 1.094156 1.795050 3.408689 3.665511 17 H 2.952089 1.947422 2.774933 3.625570 3.200253 18 O 2.407324 1.373647 2.025121 2.854338 2.459209 6 7 8 9 10 6 H 0.000000 7 H 1.786566 0.000000 8 C 2.657045 3.404283 0.000000 9 H 3.661531 4.229962 1.091241 0.000000 10 H 2.421811 3.666076 1.090049 1.783636 0.000000 11 H 2.969007 3.680073 1.088969 1.792336 1.783557 12 C 2.729991 2.656373 2.466141 2.687292 2.695300 13 H 3.708450 3.666537 2.678711 2.436396 3.018398 14 H 3.105734 2.428663 3.409687 3.674905 3.695422 15 H 2.487692 2.964731 2.707918 3.053786 2.477836 16 H 4.231643 3.680525 2.716338 2.477090 3.698589 17 H 4.508710 4.132401 3.017472 3.125873 4.069363 18 O 3.833562 3.234673 2.892379 3.245149 3.883256 11 12 13 14 15 11 H 0.000000 12 C 3.404545 0.000000 13 H 3.673242 1.090786 0.000000 14 H 4.225622 1.090688 1.787936 0.000000 15 H 3.693591 1.090180 1.783976 1.783130 0.000000 16 H 3.083682 2.628952 2.398697 2.935715 3.641412 17 H 2.543246 4.204290 4.284587 4.592404 5.016519 18 O 2.547928 3.695873 3.984148 3.942008 4.512459 16 17 18 16 H 0.000000 17 H 2.200982 0.000000 18 O 2.082838 0.966761 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 7 0 -0.400088 0.009673 0.002194 2 6 0 0.905057 -0.566231 -0.610941 3 1 0 0.828937 -1.647679 -0.473052 4 6 0 -0.465176 -0.380859 1.458579 5 1 0 0.437117 -0.023658 1.952147 6 1 0 -1.352506 0.070588 1.902488 7 1 0 -0.524224 -1.467553 1.528469 8 6 0 -0.401084 1.509159 -0.118698 9 1 0 -0.345120 1.781738 -1.173865 10 1 0 -1.323674 1.897463 0.312876 11 1 0 0.456367 1.903351 0.424665 12 6 0 -1.570930 -0.570404 -0.742180 13 1 0 -1.521971 -0.261519 -1.787172 14 1 0 -1.536254 -1.658217 -0.671041 15 1 0 -2.492744 -0.201943 -0.291638 16 1 0 0.873516 -0.315690 -1.675559 17 1 0 2.456780 0.599518 -0.450817 18 8 0 2.004649 -0.086763 0.058322 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5528462 2.6803057 2.6737239 ********************************************************************** 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 -- -19.35129 -14.63752 -10.47074 -10.41272 -10.41094 Alpha occ. eigenvalues -- -10.40421 -1.24405 -1.17541 -0.92491 -0.91950 Alpha occ. eigenvalues -- -0.90389 -0.80329 -0.73459 -0.70803 -0.69722 Alpha occ. eigenvalues -- -0.66946 -0.63563 -0.60344 -0.59483 -0.58369 Alpha occ. eigenvalues -- -0.57759 -0.57478 -0.57242 -0.52929 -0.48762 Alpha virt. eigenvalues -- -0.12459 -0.09723 -0.06800 -0.06443 -0.06156 Alpha virt. eigenvalues -- -0.05046 -0.02878 -0.02505 -0.01878 -0.01196 Alpha virt. eigenvalues -- 0.00022 0.00603 0.01063 0.02307 0.03736 Alpha virt. eigenvalues -- 0.04671 0.07487 0.29050 0.29677 0.30073 Alpha virt. eigenvalues -- 0.31337 0.33229 0.37271 0.42198 0.43042 Alpha virt. eigenvalues -- 0.46484 0.53798 0.54790 0.56262 0.58442 Alpha virt. eigenvalues -- 0.59619 0.62401 0.64450 0.66459 0.66780 Alpha virt. eigenvalues -- 0.68397 0.69452 0.70825 0.72209 0.73161 Alpha virt. eigenvalues -- 0.74012 0.74217 0.75662 0.77514 0.78095 Alpha virt. eigenvalues -- 0.83374 0.89919 0.99082 1.03816 1.06080 Alpha virt. eigenvalues -- 1.19257 1.26021 1.26823 1.27808 1.30643 Alpha virt. eigenvalues -- 1.31474 1.42939 1.43197 1.55180 1.60222 Alpha virt. eigenvalues -- 1.60797 1.62963 1.63727 1.64975 1.65623 Alpha virt. eigenvalues -- 1.68970 1.69919 1.72330 1.82401 1.82523 Alpha virt. eigenvalues -- 1.83683 1.85775 1.86329 1.87875 1.89287 Alpha virt. eigenvalues -- 1.90826 1.91288 1.91722 1.93149 1.93501 Alpha virt. eigenvalues -- 2.05322 2.11109 2.11932 2.14373 2.20433 Alpha virt. eigenvalues -- 2.22421 2.23116 2.27104 2.39914 2.40659 Alpha virt. eigenvalues -- 2.41754 2.44844 2.45107 2.46127 2.47686 Alpha virt. eigenvalues -- 2.48938 2.50536 2.53002 2.63701 2.66908 Alpha virt. eigenvalues -- 2.68468 2.70200 2.73456 2.74438 2.74780 Alpha virt. eigenvalues -- 2.76838 2.81847 2.97623 3.03967 3.04954 Alpha virt. eigenvalues -- 3.06833 3.21018 3.22187 3.22353 3.23883 Alpha virt. eigenvalues -- 3.25586 3.28286 3.31122 3.33349 3.79755 Alpha virt. eigenvalues -- 3.98781 4.31199 4.33469 4.34012 4.34737 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.962881 0.165880 -0.048970 0.234241 -0.028623 -0.029292 2 C 0.165880 4.733965 0.402651 -0.039805 -0.005796 0.003543 3 H -0.048970 0.402651 0.530545 -0.004801 -0.000241 -0.000042 4 C 0.234241 -0.039805 -0.004801 4.938281 0.389123 0.391114 5 H -0.028623 -0.005796 -0.000241 0.389123 0.474005 -0.022301 6 H -0.029292 0.003543 -0.000042 0.391114 -0.022301 0.505071 7 H -0.030275 -0.002217 0.003717 0.389072 -0.021558 -0.024009 8 C 0.225054 -0.033160 0.004593 -0.046607 -0.003006 -0.003240 9 H -0.030478 -0.002092 -0.000034 0.003936 0.000014 0.000049 10 H -0.028515 0.003679 -0.000144 -0.003365 -0.000307 0.003395 11 H -0.032504 -0.003738 0.000225 -0.002799 0.003211 -0.000539 12 C 0.232368 -0.035587 -0.000503 -0.043568 0.003707 -0.003290 13 H -0.029723 -0.003344 -0.000398 0.003939 -0.000182 -0.000009 14 H -0.029920 -0.002557 0.004629 -0.003422 0.000017 -0.000320 15 H -0.027542 0.002799 -0.000247 -0.002435 0.000007 0.003097 16 H -0.039509 0.386352 -0.033450 0.004341 0.000336 -0.000158 17 H 0.000484 -0.025486 0.005453 0.000025 -0.000288 -0.000005 18 O -0.062572 0.274762 -0.037692 -0.004475 0.011014 0.000073 7 8 9 10 11 12 1 N -0.030275 0.225054 -0.030478 -0.028515 -0.032504 0.232368 2 C -0.002217 -0.033160 -0.002092 0.003679 -0.003738 -0.035587 3 H 0.003717 0.004593 -0.000034 -0.000144 0.000225 -0.000503 4 C 0.389072 -0.046607 0.003936 -0.003365 -0.002799 -0.043568 5 H -0.021558 -0.003006 0.000014 -0.000307 0.003211 0.003707 6 H -0.024009 -0.003240 0.000049 0.003395 -0.000539 -0.003290 7 H 0.506169 0.003874 -0.000202 0.000018 0.000042 -0.002715 8 C 0.003874 4.942799 0.387539 0.392159 0.386633 -0.042114 9 H -0.000202 0.387539 0.514767 -0.023187 -0.023882 -0.003162 10 H 0.000018 0.392159 -0.023187 0.493681 -0.021882 -0.002642 11 H 0.000042 0.386633 -0.023882 -0.021882 0.498278 0.004100 12 C -0.002715 -0.042114 -0.003162 -0.002642 0.004100 4.920458 13 H 0.000042 -0.003090 0.003267 -0.000388 0.000036 0.389137 14 H 0.003256 0.004072 0.000004 0.000011 -0.000187 0.389734 15 H -0.000520 -0.003453 -0.000342 0.002948 -0.000054 0.391297 16 H -0.000023 -0.005391 0.003612 -0.000040 0.000187 0.000324 17 H 0.000003 0.001972 -0.000044 -0.000018 0.000198 -0.000083 18 O -0.000240 -0.000086 -0.000482 0.000204 0.010585 0.002112 13 14 15 16 17 18 1 N -0.029723 -0.029920 -0.027542 -0.039509 0.000484 -0.062572 2 C -0.003344 -0.002557 0.002799 0.386352 -0.025486 0.274762 3 H -0.000398 0.004629 -0.000247 -0.033450 0.005453 -0.037692 4 C 0.003939 -0.003422 -0.002435 0.004341 0.000025 -0.004475 5 H -0.000182 0.000017 0.000007 0.000336 -0.000288 0.011014 6 H -0.000009 -0.000320 0.003097 -0.000158 -0.000005 0.000073 7 H 0.000042 0.003256 -0.000520 -0.000023 0.000003 -0.000240 8 C -0.003090 0.004072 -0.003453 -0.005391 0.001972 -0.000086 9 H 0.003267 0.000004 -0.000342 0.003612 -0.000044 -0.000482 10 H -0.000388 0.000011 0.002948 -0.000040 -0.000018 0.000204 11 H 0.000036 -0.000187 -0.000054 0.000187 0.000198 0.010585 12 C 0.389137 0.389734 0.391297 0.000324 -0.000083 0.002112 13 H 0.506251 -0.023641 -0.023206 0.003941 -0.000013 0.000026 14 H -0.023641 0.501421 -0.023139 -0.000733 0.000004 0.000045 15 H -0.023206 -0.023139 0.496933 -0.000068 0.000003 -0.000081 16 H 0.003941 -0.000733 -0.000068 0.556291 -0.011227 -0.025108 17 H -0.000013 0.000004 0.000003 -0.011227 0.377019 0.297590 18 O 0.000026 0.000045 -0.000081 -0.025108 0.297590 8.022599 Mulliken atomic charges: 1 1 N -0.402985 2 C 0.180152 3 H 0.174711 4 C -0.202794 5 H 0.200868 6 H 0.176863 7 H 0.175563 8 C -0.208548 9 H 0.170717 10 H 0.184392 11 H 0.182089 12 C -0.199572 13 H 0.177352 14 H 0.180729 15 H 0.184004 16 H 0.160323 17 H 0.354413 18 O -0.488275 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.402985 2 C 0.515186 4 C 0.350499 8 C 0.328651 12 C 0.342511 18 O -0.133862 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 608.4840 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4719 Y= 0.7881 Z= -1.3318 Tot= 2.1357 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4177 YY= -30.0473 ZZ= -30.4791 XY= 2.8298 XZ= -3.0421 YZ= -0.3210 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2303 YY= -0.3992 ZZ= -0.8311 XY= 2.8298 XZ= -3.0421 YZ= -0.3210 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.8222 YYY= 1.2218 ZZZ= 0.5296 XYY= 1.6879 XXY= 7.7566 XXZ= -7.8364 XZZ= 0.7809 YZZ= -0.3530 YYZ= -0.6176 XYZ= -1.4768 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -301.2868 YYYY= -175.1761 ZZZZ= -176.0195 XXXY= 22.9171 XXXZ= -16.2117 YYYX= 1.3379 YYYZ= -0.9406 ZZZX= -1.9342 ZZZY= -3.3405 XXYY= -82.0816 XXZZ= -82.6875 YYZZ= -62.6002 XXYZ= 1.0195 YYXZ= -1.2742 ZZXY= 1.5991 N-N= 2.849051331263D+02 E-N=-1.231896377164D+03 KE= 2.866401922950D+02 1\1\GINC-CX1-7-36-2\FOpt\RB3LYP\6-31G(d,p)\C4H12N1O1(1+)\SCAN-USER-1\2 1-Jan-2013\0\\# opt=tight freq b3lyp/6-31g(d,p) integral=grid=ultrafin e\\[N(CH3)3(CH2OH)]+ Opt and freq\\1,1\N,-0.4000233481,-0.009693894,-0 .002111655\C,0.9049124456,0.5755655585,0.602550428\H,0.828704114,1.654 7956259,0.4483086489\C,-0.4648123605,0.3587661732,-1.4642499869\H,0.43 76365019,-0.0057523127,-1.9521495954\H,-1.3519871323,-0.099443464,-1.9 014903843\H,-0.5239656273,1.4442721529,-1.5505764352\C,-0.4008803836,- 1.5071813489,0.1414381884\H,-0.3451334453,-1.7637690216,1.2006181075\H ,-1.3233242888,-1.9020719609,-0.2844320173\H,0.4567432041,-1.909444318 ,-0.3957031364\C,-1.5711057022,0.581435737,0.7331330413\H,-1.522357865 6,0.2883915588,1.7826869572\H,-1.5365344273,1.6680528469,0.6455636142\ H,-2.4927725049,0.2060987881,0.2879986415\H,0.8731487178,0.3411453177, 1.6708275652\H,2.4568034471,-0.5922916408,0.4604335119\O,2.0047156555, 0.0861602019,-0.0591294936\\Version=EM64L-G09RevC.01\State=1-A\HF=-289 .3947072\RMSD=7.235e-09\RMSF=8.715e-07\Dipole=-0.5791889,-0.3021645,0. 5284453\Quadrupole=0.9141199,-0.3045868,-0.6095331,-2.0692375,2.293630 7,-0.243606\PG=C01 [X(C4H12N1O1)]\\@ I WANT TO KNOW HOW GOD CREATED THE WORLD. I AM NOT INTERESTED IN THIS OR THAT PHENOMENON, IN THE SPECTRUM OF THIS OR THAT ELEMENT. I WANT TO KNOW HIS THOUGHTS, THE REST ARE DETAILS. -- ALBERT EINSTEIN Job cpu time: 0 days 0 hours 21 minutes 35.6 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 21 19:06:52 2013. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/7=10,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/7=10,10=4,30=1/3; 99//99; Structure from the checkpoint file: chk.chk ------------------------------ [N(CH3)3(CH2OH)]+ Opt and freq ------------------------------ Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. N,0,-0.4000233481,-0.009693894,-0.002111655 C,0,0.9049124456,0.5755655585,0.602550428 H,0,0.828704114,1.6547956259,0.4483086489 C,0,-0.4648123605,0.3587661732,-1.4642499869 H,0,0.4376365019,-0.0057523127,-1.9521495954 H,0,-1.3519871323,-0.099443464,-1.9014903843 H,0,-0.5239656273,1.4442721529,-1.5505764352 C,0,-0.4008803836,-1.5071813489,0.1414381884 H,0,-0.3451334453,-1.7637690216,1.2006181075 H,0,-1.3233242888,-1.9020719609,-0.2844320173 H,0,0.4567432041,-1.909444318,-0.3957031364 C,0,-1.5711057022,0.581435737,0.7331330413 H,0,-1.5223578656,0.2883915588,1.7826869572 H,0,-1.5365344273,1.6680528469,0.6455636142 H,0,-2.4927725049,0.2060987881,0.2879986415 H,0,0.8731487178,0.3411453177,1.6708275652 H,0,2.4568034471,-0.5922916408,0.4604335119 O,0,2.0047156555,0.0861602019,-0.0591294936 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5527 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.5092 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.5044 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.5038 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.0929 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.0942 calculate D2E/DX2 analytically ! ! R7 R(2,18) 1.3736 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.0887 calculate D2E/DX2 analytically ! ! R9 R(4,6) 1.0901 calculate D2E/DX2 analytically ! ! R10 R(4,7) 1.0905 calculate D2E/DX2 analytically ! ! R11 R(8,9) 1.0912 calculate D2E/DX2 analytically ! ! R12 R(8,10) 1.09 calculate D2E/DX2 analytically ! ! R13 R(8,11) 1.089 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0908 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0907 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0902 calculate D2E/DX2 analytically ! ! R17 R(17,18) 0.9668 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 108.7428 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 109.7867 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 108.4155 calculate D2E/DX2 analytically ! ! A4 A(4,1,8) 109.5994 calculate D2E/DX2 analytically ! ! A5 A(4,1,12) 110.1369 calculate D2E/DX2 analytically ! ! A6 A(8,1,12) 110.1327 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 104.9903 calculate D2E/DX2 analytically ! ! A8 A(1,2,16) 105.9652 calculate D2E/DX2 analytically ! ! A9 A(1,2,18) 110.5484 calculate D2E/DX2 analytically ! ! A10 A(3,2,16) 110.3253 calculate D2E/DX2 analytically ! ! A11 A(3,2,18) 109.8578 calculate D2E/DX2 analytically ! ! A12 A(16,2,18) 114.6588 calculate D2E/DX2 analytically ! ! A13 A(1,4,5) 108.4712 calculate D2E/DX2 analytically ! ! A14 A(1,4,6) 108.7182 calculate D2E/DX2 analytically ! ! A15 A(1,4,7) 108.7855 calculate D2E/DX2 analytically ! ! A16 A(5,4,6) 110.7403 calculate D2E/DX2 analytically ! ! A17 A(5,4,7) 110.0447 calculate D2E/DX2 analytically ! ! A18 A(6,4,7) 110.0303 calculate D2E/DX2 analytically ! ! A19 A(1,8,9) 109.0656 calculate D2E/DX2 analytically ! ! A20 A(1,8,10) 108.8939 calculate D2E/DX2 analytically ! ! A21 A(1,8,11) 108.6747 calculate D2E/DX2 analytically ! ! A22 A(9,8,10) 109.71 calculate D2E/DX2 analytically ! ! A23 A(9,8,11) 110.5897 calculate D2E/DX2 analytically ! ! A24 A(10,8,11) 109.8726 calculate D2E/DX2 analytically ! ! A25 A(1,12,13) 109.2707 calculate D2E/DX2 analytically ! ! A26 A(1,12,14) 109.1281 calculate D2E/DX2 analytically ! ! A27 A(1,12,15) 108.8687 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 110.0895 calculate D2E/DX2 analytically ! ! A29 A(13,12,15) 109.7652 calculate D2E/DX2 analytically ! ! A30 A(14,12,15) 109.6953 calculate D2E/DX2 analytically ! ! A31 A(2,18,17) 111.4421 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) 59.5247 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,16) 176.3081 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,18) -58.8945 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,3) 179.4271 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,16) -63.7895 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,18) 61.0079 calculate D2E/DX2 analytically ! ! D7 D(12,1,2,3) -60.2203 calculate D2E/DX2 analytically ! ! D8 D(12,1,2,16) 56.5631 calculate D2E/DX2 analytically ! ! D9 D(12,1,2,18) -178.6395 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,5) 56.3494 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,6) 176.8403 calculate D2E/DX2 analytically ! ! D12 D(2,1,4,7) -63.3417 calculate D2E/DX2 analytically ! ! D13 D(8,1,4,5) -63.6693 calculate D2E/DX2 analytically ! ! D14 D(8,1,4,6) 56.8215 calculate D2E/DX2 analytically ! ! D15 D(8,1,4,7) 176.6396 calculate D2E/DX2 analytically ! ! D16 D(12,1,4,5) 175.0174 calculate D2E/DX2 analytically ! ! D17 D(12,1,4,6) -64.4917 calculate D2E/DX2 analytically ! ! D18 D(12,1,4,7) 55.3263 calculate D2E/DX2 analytically ! ! D19 D(2,1,8,9) 60.1347 calculate D2E/DX2 analytically ! ! D20 D(2,1,8,10) 179.8337 calculate D2E/DX2 analytically ! ! D21 D(2,1,8,11) -60.5008 calculate D2E/DX2 analytically ! ! D22 D(4,1,8,9) 179.5137 calculate D2E/DX2 analytically ! ! D23 D(4,1,8,10) -60.7873 calculate D2E/DX2 analytically ! ! D24 D(4,1,8,11) 58.8782 calculate D2E/DX2 analytically ! ! D25 D(12,1,8,9) -59.1705 calculate D2E/DX2 analytically ! ! D26 D(12,1,8,10) 60.5285 calculate D2E/DX2 analytically ! ! D27 D(12,1,8,11) -179.806 calculate D2E/DX2 analytically ! ! D28 D(2,1,12,13) -62.3776 calculate D2E/DX2 analytically ! ! D29 D(2,1,12,14) 58.0467 calculate D2E/DX2 analytically ! ! D30 D(2,1,12,15) 177.7499 calculate D2E/DX2 analytically ! ! D31 D(4,1,12,13) 178.754 calculate D2E/DX2 analytically ! ! D32 D(4,1,12,14) -60.8217 calculate D2E/DX2 analytically ! ! D33 D(4,1,12,15) 58.8815 calculate D2E/DX2 analytically ! ! D34 D(8,1,12,13) 57.7595 calculate D2E/DX2 analytically ! ! D35 D(8,1,12,14) 178.1838 calculate D2E/DX2 analytically ! ! D36 D(8,1,12,15) -62.1131 calculate D2E/DX2 analytically ! ! D37 D(1,2,18,17) -103.9056 calculate D2E/DX2 analytically ! ! D38 D(3,2,18,17) 140.6855 calculate D2E/DX2 analytically ! ! D39 D(16,2,18,17) 15.784 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.400023 -0.009694 -0.002112 2 6 0 0.904912 0.575566 0.602550 3 1 0 0.828704 1.654796 0.448309 4 6 0 -0.464812 0.358766 -1.464250 5 1 0 0.437637 -0.005752 -1.952150 6 1 0 -1.351987 -0.099443 -1.901490 7 1 0 -0.523966 1.444272 -1.550576 8 6 0 -0.400880 -1.507181 0.141438 9 1 0 -0.345133 -1.763769 1.200618 10 1 0 -1.323324 -1.902072 -0.284432 11 1 0 0.456743 -1.909444 -0.395703 12 6 0 -1.571106 0.581436 0.733133 13 1 0 -1.522358 0.288392 1.782687 14 1 0 -1.536534 1.668053 0.645564 15 1 0 -2.492773 0.206099 0.287999 16 1 0 0.873149 0.341145 1.670828 17 1 0 2.456803 -0.592292 0.460434 18 8 0 2.004716 0.086160 -0.059129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.552740 0.000000 3 H 2.117351 1.092857 0.000000 4 C 1.509241 2.488938 2.647784 0.000000 5 H 2.122342 2.661347 2.944920 1.088730 0.000000 6 H 2.126483 3.437943 3.654357 1.090052 1.792790 7 H 2.127703 2.726224 2.422721 1.090539 1.785640 8 C 1.504352 2.501111 3.406486 2.462536 2.709337 9 H 2.127522 2.718968 3.691944 3.408959 3.693683 10 H 2.124449 3.448255 4.221308 2.690800 3.078684 11 H 2.120852 2.715261 3.681646 2.671299 2.459051 12 C 1.503813 2.479466 2.644298 2.470214 3.404494 13 H 2.129318 2.714191 3.029046 3.415546 4.228132 14 H 2.127434 2.675078 2.373487 2.704465 3.667027 15 H 2.123754 3.432158 3.627207 2.684456 3.694650 16 H 2.131380 1.094156 1.795050 3.408689 3.665511 17 H 2.952089 1.947422 2.774933 3.625570 3.200253 18 O 2.407324 1.373647 2.025121 2.854338 2.459209 6 7 8 9 10 6 H 0.000000 7 H 1.786566 0.000000 8 C 2.657045 3.404283 0.000000 9 H 3.661531 4.229962 1.091241 0.000000 10 H 2.421811 3.666076 1.090049 1.783636 0.000000 11 H 2.969007 3.680073 1.088969 1.792336 1.783557 12 C 2.729991 2.656373 2.466141 2.687292 2.695300 13 H 3.708450 3.666537 2.678711 2.436396 3.018398 14 H 3.105734 2.428663 3.409687 3.674905 3.695422 15 H 2.487692 2.964731 2.707918 3.053786 2.477836 16 H 4.231643 3.680525 2.716338 2.477090 3.698589 17 H 4.508710 4.132401 3.017472 3.125873 4.069363 18 O 3.833562 3.234673 2.892379 3.245149 3.883256 11 12 13 14 15 11 H 0.000000 12 C 3.404545 0.000000 13 H 3.673242 1.090786 0.000000 14 H 4.225622 1.090688 1.787936 0.000000 15 H 3.693591 1.090180 1.783976 1.783130 0.000000 16 H 3.083682 2.628952 2.398697 2.935715 3.641412 17 H 2.543246 4.204290 4.284587 4.592404 5.016519 18 O 2.547928 3.695873 3.984148 3.942008 4.512459 16 17 18 16 H 0.000000 17 H 2.200982 0.000000 18 O 2.082838 0.966761 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 7 0 -0.400088 0.009673 0.002194 2 6 0 0.905057 -0.566231 -0.610941 3 1 0 0.828937 -1.647679 -0.473052 4 6 0 -0.465176 -0.380859 1.458579 5 1 0 0.437117 -0.023658 1.952147 6 1 0 -1.352506 0.070588 1.902488 7 1 0 -0.524224 -1.467553 1.528469 8 6 0 -0.401084 1.509159 -0.118698 9 1 0 -0.345120 1.781738 -1.173865 10 1 0 -1.323674 1.897463 0.312876 11 1 0 0.456367 1.903351 0.424665 12 6 0 -1.570930 -0.570404 -0.742180 13 1 0 -1.521971 -0.261519 -1.787172 14 1 0 -1.536254 -1.658217 -0.671041 15 1 0 -2.492744 -0.201943 -0.291638 16 1 0 0.873516 -0.315690 -1.675559 17 1 0 2.456780 0.599518 -0.450817 18 8 0 2.004649 -0.086763 0.058322 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5528462 2.6803057 2.6737239 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 284.9051331263 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 checkpoint file: chk.chk 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=66347254. SCF Done: E(RB3LYP) = -289.394707235 A.U. after 1 cycles Convg = 0.3357D-08 -V/T = 2.0096 Range of M.O.s used for correlation: 1 150 NBasis= 150 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 150 NOA= 25 NOB= 25 NVA= 125 NVB= 125 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=64960292. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5. 54 vectors produced by pass 0 Test12= 5.48D-15 1.75D-09 XBig12= 2.99D+01 1.34D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 5.48D-15 1.75D-09 XBig12= 1.55D+00 2.21D-01. 54 vectors produced by pass 2 Test12= 5.48D-15 1.75D-09 XBig12= 1.23D-02 2.33D-02. 54 vectors produced by pass 3 Test12= 5.48D-15 1.75D-09 XBig12= 1.78D-05 4.84D-04. 54 vectors produced by pass 4 Test12= 5.48D-15 1.75D-09 XBig12= 1.41D-08 1.52D-05. 17 vectors produced by pass 5 Test12= 5.48D-15 1.75D-09 XBig12= 6.98D-12 3.36D-07. 3 vectors produced by pass 6 Test12= 5.48D-15 1.75D-09 XBig12= 3.16D-15 7.13D-09. Inverted reduced A of dimension 290 with in-core refinement. Isotropic polarizability for W= 0.000000 51.36 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** 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 -- -19.35129 -14.63752 -10.47074 -10.41272 -10.41094 Alpha occ. eigenvalues -- -10.40421 -1.24405 -1.17541 -0.92491 -0.91950 Alpha occ. eigenvalues -- -0.90389 -0.80329 -0.73459 -0.70803 -0.69722 Alpha occ. eigenvalues -- -0.66946 -0.63563 -0.60344 -0.59483 -0.58369 Alpha occ. eigenvalues -- -0.57759 -0.57478 -0.57242 -0.52929 -0.48762 Alpha virt. eigenvalues -- -0.12459 -0.09723 -0.06800 -0.06443 -0.06156 Alpha virt. eigenvalues -- -0.05046 -0.02878 -0.02505 -0.01878 -0.01196 Alpha virt. eigenvalues -- 0.00022 0.00603 0.01063 0.02307 0.03736 Alpha virt. eigenvalues -- 0.04671 0.07487 0.29050 0.29677 0.30073 Alpha virt. eigenvalues -- 0.31337 0.33229 0.37271 0.42198 0.43042 Alpha virt. eigenvalues -- 0.46484 0.53798 0.54790 0.56262 0.58442 Alpha virt. eigenvalues -- 0.59619 0.62401 0.64450 0.66459 0.66780 Alpha virt. eigenvalues -- 0.68397 0.69452 0.70825 0.72209 0.73161 Alpha virt. eigenvalues -- 0.74012 0.74217 0.75662 0.77514 0.78095 Alpha virt. eigenvalues -- 0.83374 0.89919 0.99082 1.03816 1.06080 Alpha virt. eigenvalues -- 1.19257 1.26021 1.26823 1.27808 1.30643 Alpha virt. eigenvalues -- 1.31474 1.42939 1.43197 1.55180 1.60222 Alpha virt. eigenvalues -- 1.60797 1.62963 1.63727 1.64975 1.65623 Alpha virt. eigenvalues -- 1.68970 1.69919 1.72330 1.82401 1.82523 Alpha virt. eigenvalues -- 1.83683 1.85775 1.86329 1.87875 1.89287 Alpha virt. eigenvalues -- 1.90826 1.91288 1.91722 1.93149 1.93501 Alpha virt. eigenvalues -- 2.05322 2.11109 2.11932 2.14373 2.20433 Alpha virt. eigenvalues -- 2.22421 2.23116 2.27104 2.39914 2.40659 Alpha virt. eigenvalues -- 2.41754 2.44844 2.45107 2.46127 2.47686 Alpha virt. eigenvalues -- 2.48938 2.50536 2.53002 2.63701 2.66908 Alpha virt. eigenvalues -- 2.68468 2.70200 2.73456 2.74438 2.74780 Alpha virt. eigenvalues -- 2.76838 2.81847 2.97623 3.03967 3.04954 Alpha virt. eigenvalues -- 3.06833 3.21018 3.22187 3.22353 3.23883 Alpha virt. eigenvalues -- 3.25586 3.28286 3.31122 3.33349 3.79755 Alpha virt. eigenvalues -- 3.98781 4.31199 4.33469 4.34012 4.34737 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.962883 0.165880 -0.048970 0.234241 -0.028623 -0.029292 2 C 0.165880 4.733965 0.402651 -0.039805 -0.005796 0.003543 3 H -0.048970 0.402651 0.530545 -0.004801 -0.000241 -0.000042 4 C 0.234241 -0.039805 -0.004801 4.938281 0.389123 0.391114 5 H -0.028623 -0.005796 -0.000241 0.389123 0.474005 -0.022301 6 H -0.029292 0.003543 -0.000042 0.391114 -0.022301 0.505071 7 H -0.030275 -0.002217 0.003717 0.389072 -0.021558 -0.024009 8 C 0.225054 -0.033160 0.004593 -0.046607 -0.003006 -0.003240 9 H -0.030478 -0.002092 -0.000034 0.003936 0.000014 0.000049 10 H -0.028515 0.003679 -0.000144 -0.003365 -0.000307 0.003395 11 H -0.032504 -0.003738 0.000225 -0.002800 0.003211 -0.000539 12 C 0.232368 -0.035587 -0.000503 -0.043568 0.003707 -0.003290 13 H -0.029723 -0.003344 -0.000398 0.003939 -0.000182 -0.000009 14 H -0.029920 -0.002557 0.004629 -0.003422 0.000017 -0.000320 15 H -0.027542 0.002799 -0.000247 -0.002435 0.000007 0.003097 16 H -0.039509 0.386352 -0.033450 0.004341 0.000336 -0.000158 17 H 0.000484 -0.025486 0.005453 0.000025 -0.000288 -0.000005 18 O -0.062572 0.274762 -0.037692 -0.004475 0.011014 0.000073 7 8 9 10 11 12 1 N -0.030275 0.225054 -0.030478 -0.028515 -0.032504 0.232368 2 C -0.002217 -0.033160 -0.002092 0.003679 -0.003738 -0.035587 3 H 0.003717 0.004593 -0.000034 -0.000144 0.000225 -0.000503 4 C 0.389072 -0.046607 0.003936 -0.003365 -0.002800 -0.043568 5 H -0.021558 -0.003006 0.000014 -0.000307 0.003211 0.003707 6 H -0.024009 -0.003240 0.000049 0.003395 -0.000539 -0.003290 7 H 0.506169 0.003874 -0.000202 0.000018 0.000042 -0.002715 8 C 0.003874 4.942799 0.387539 0.392159 0.386633 -0.042114 9 H -0.000202 0.387539 0.514767 -0.023187 -0.023882 -0.003162 10 H 0.000018 0.392159 -0.023187 0.493681 -0.021882 -0.002642 11 H 0.000042 0.386633 -0.023882 -0.021882 0.498278 0.004100 12 C -0.002715 -0.042114 -0.003162 -0.002642 0.004100 4.920458 13 H 0.000042 -0.003090 0.003267 -0.000388 0.000036 0.389137 14 H 0.003256 0.004072 0.000004 0.000011 -0.000187 0.389734 15 H -0.000520 -0.003453 -0.000342 0.002948 -0.000054 0.391297 16 H -0.000023 -0.005391 0.003612 -0.000040 0.000187 0.000324 17 H 0.000003 0.001972 -0.000044 -0.000018 0.000198 -0.000083 18 O -0.000240 -0.000086 -0.000482 0.000204 0.010585 0.002112 13 14 15 16 17 18 1 N -0.029723 -0.029920 -0.027542 -0.039509 0.000484 -0.062572 2 C -0.003344 -0.002557 0.002799 0.386352 -0.025486 0.274762 3 H -0.000398 0.004629 -0.000247 -0.033450 0.005453 -0.037692 4 C 0.003939 -0.003422 -0.002435 0.004341 0.000025 -0.004475 5 H -0.000182 0.000017 0.000007 0.000336 -0.000288 0.011014 6 H -0.000009 -0.000320 0.003097 -0.000158 -0.000005 0.000073 7 H 0.000042 0.003256 -0.000520 -0.000023 0.000003 -0.000240 8 C -0.003090 0.004072 -0.003453 -0.005391 0.001972 -0.000086 9 H 0.003267 0.000004 -0.000342 0.003612 -0.000044 -0.000482 10 H -0.000388 0.000011 0.002948 -0.000040 -0.000018 0.000204 11 H 0.000036 -0.000187 -0.000054 0.000187 0.000198 0.010585 12 C 0.389137 0.389734 0.391297 0.000324 -0.000083 0.002112 13 H 0.506251 -0.023641 -0.023206 0.003941 -0.000013 0.000026 14 H -0.023641 0.501421 -0.023139 -0.000733 0.000004 0.000045 15 H -0.023206 -0.023139 0.496933 -0.000068 0.000003 -0.000081 16 H 0.003941 -0.000733 -0.000068 0.556291 -0.011227 -0.025108 17 H -0.000013 0.000004 0.000003 -0.011227 0.377019 0.297590 18 O 0.000026 0.000045 -0.000081 -0.025108 0.297590 8.022599 Mulliken atomic charges: 1 1 N -0.402986 2 C 0.180152 3 H 0.174711 4 C -0.202794 5 H 0.200868 6 H 0.176863 7 H 0.175563 8 C -0.208548 9 H 0.170717 10 H 0.184392 11 H 0.182089 12 C -0.199572 13 H 0.177352 14 H 0.180729 15 H 0.184004 16 H 0.160324 17 H 0.354413 18 O -0.488275 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.402986 2 C 0.515186 4 C 0.350499 8 C 0.328651 12 C 0.342512 18 O -0.133862 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 APT atomic charges: 1 1 N -0.445047 2 C 0.702373 3 H 0.009821 4 C 0.172454 5 H 0.076051 6 H 0.048827 7 H 0.047180 8 C 0.165997 9 H 0.040955 10 H 0.055082 11 H 0.061147 12 C 0.181505 13 H 0.046043 14 H 0.050270 15 H 0.053744 16 H -0.001566 17 H 0.311718 18 O -0.576552 Sum of APT charges= 1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.445047 2 C 0.710628 3 H 0.000000 4 C 0.344511 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 C 0.323180 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.331563 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 O -0.264834 Sum of APT charges= 1.00000 Electronic spatial extent (au): = 608.4840 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4719 Y= 0.7881 Z= -1.3318 Tot= 2.1357 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4177 YY= -30.0472 ZZ= -30.4791 XY= 2.8298 XZ= -3.0421 YZ= -0.3210 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2303 YY= -0.3992 ZZ= -0.8311 XY= 2.8298 XZ= -3.0421 YZ= -0.3210 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.8222 YYY= 1.2218 ZZZ= 0.5296 XYY= 1.6879 XXY= 7.7566 XXZ= -7.8365 XZZ= 0.7809 YZZ= -0.3530 YYZ= -0.6176 XYZ= -1.4768 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -301.2868 YYYY= -175.1761 ZZZZ= -176.0195 XXXY= 22.9171 XXXZ= -16.2117 YYYX= 1.3379 YYYZ= -0.9406 ZZZX= -1.9342 ZZZY= -3.3405 XXYY= -82.0816 XXZZ= -82.6875 YYZZ= -62.6002 XXYZ= 1.0195 YYXZ= -1.2742 ZZXY= 1.5991 N-N= 2.849051331263D+02 E-N=-1.231896384145D+03 KE= 2.866401942911D+02 Exact polarizability: 53.741 1.469 50.346 -0.263 -0.353 49.982 Approx polarizability: 71.845 1.918 68.334 0.506 -0.623 68.195 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -8.4062 -5.0188 -1.1556 -0.0008 -0.0007 0.0002 Low frequencies --- 131.1093 213.4637 255.7117 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 131.1090 213.4633 255.7116 Red. masses -- 2.1485 1.1243 2.6300 Frc consts -- 0.0218 0.0302 0.1013 IR Inten -- 5.0737 3.3561 28.7487 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.04 -0.03 0.00 -0.01 0.01 0.01 -0.04 -0.06 2 6 0.00 0.10 -0.09 0.00 -0.02 0.02 -0.01 -0.02 0.00 3 1 -0.09 0.07 -0.38 0.02 -0.02 0.07 0.04 -0.02 -0.01 4 6 0.10 0.04 -0.02 -0.04 -0.02 0.00 0.11 -0.08 -0.06 5 1 0.02 0.23 -0.03 -0.18 0.22 0.10 0.20 -0.19 -0.14 6 1 0.00 -0.15 -0.03 -0.20 -0.27 -0.09 0.20 0.00 0.05 7 1 0.34 0.02 -0.01 0.26 -0.04 0.00 0.00 -0.08 -0.11 8 6 -0.10 0.04 -0.04 0.04 -0.01 0.02 0.11 -0.04 -0.09 9 1 -0.33 0.03 -0.05 -0.22 0.00 0.01 -0.17 -0.08 -0.11 10 1 -0.03 0.00 0.16 0.17 0.03 0.27 0.27 0.06 0.17 11 1 -0.01 0.08 -0.21 0.20 -0.07 -0.19 0.31 -0.12 -0.35 12 6 0.00 -0.04 0.04 0.00 0.02 -0.01 -0.09 0.04 0.04 13 1 0.03 -0.20 -0.01 0.22 -0.27 -0.09 -0.28 0.19 0.08 14 1 -0.04 -0.03 0.20 -0.23 0.03 0.28 -0.06 0.03 -0.12 15 1 0.00 0.06 -0.04 0.00 0.33 -0.26 -0.02 -0.05 0.26 16 1 0.10 0.38 -0.03 -0.02 -0.08 0.01 0.10 -0.02 -0.01 17 1 0.11 -0.09 0.32 0.03 -0.05 -0.13 0.20 -0.26 -0.07 18 8 -0.01 -0.16 0.12 0.00 0.05 -0.03 -0.14 0.14 0.15 4 5 6 A A A Frequencies -- 267.8935 287.1885 342.0505 Red. masses -- 1.0716 1.1480 1.5437 Frc consts -- 0.0453 0.0558 0.1064 IR Inten -- 1.4516 0.0212 50.9991 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 -0.01 -0.01 0.01 -0.01 -0.01 -0.01 -0.02 0.00 2 6 0.01 0.02 -0.02 -0.01 0.00 -0.02 0.07 0.04 -0.01 3 1 0.03 0.01 -0.06 0.01 -0.01 -0.04 0.14 0.04 -0.06 4 6 0.04 -0.03 -0.01 0.04 -0.02 -0.01 -0.09 -0.04 -0.01 5 1 0.20 -0.30 -0.10 -0.12 0.28 0.06 -0.14 -0.05 0.08 6 1 0.22 0.22 0.10 -0.15 -0.33 -0.08 -0.13 -0.07 -0.07 7 1 -0.28 -0.01 -0.03 0.41 -0.04 -0.01 -0.09 -0.04 -0.04 8 6 0.00 -0.02 -0.01 0.05 -0.01 -0.02 0.05 -0.03 -0.07 9 1 0.17 -0.02 0.00 0.48 -0.03 -0.01 -0.08 -0.11 -0.10 10 1 -0.07 -0.02 -0.17 -0.13 -0.01 -0.41 0.14 0.07 0.03 11 1 -0.09 0.00 0.13 -0.18 0.01 0.32 0.14 -0.04 -0.21 12 6 -0.02 0.00 0.01 -0.04 0.02 0.04 -0.08 0.02 0.08 13 1 0.19 -0.33 -0.08 -0.07 0.01 0.03 -0.20 0.07 0.09 14 1 -0.27 0.02 0.36 -0.08 0.02 0.05 -0.08 0.02 0.03 15 1 0.00 0.35 -0.23 -0.01 0.07 0.07 -0.02 0.01 0.21 16 1 0.02 0.07 -0.01 0.00 0.02 -0.01 0.04 0.11 0.00 17 1 -0.08 0.13 0.10 -0.04 0.03 0.04 -0.38 0.59 0.38 18 8 -0.01 0.02 0.02 -0.04 0.02 0.02 0.08 -0.01 -0.01 7 8 9 A A A Frequencies -- 355.2647 392.8429 433.6014 Red. masses -- 2.1966 1.6669 2.5018 Frc consts -- 0.1633 0.1516 0.2771 IR Inten -- 4.3436 27.6737 3.6228 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.01 -0.03 -0.03 0.00 0.01 -0.05 -0.13 2 6 -0.05 0.11 -0.11 -0.06 -0.03 -0.01 0.12 -0.07 -0.04 3 1 -0.03 0.07 -0.36 0.01 -0.03 0.01 0.13 -0.06 0.05 4 6 -0.12 0.04 0.02 0.10 0.09 0.04 -0.02 0.15 -0.12 5 1 -0.15 -0.01 0.10 0.13 0.20 -0.11 -0.04 0.23 -0.14 6 1 -0.13 0.15 -0.10 0.12 0.09 0.08 -0.02 0.25 -0.22 7 1 -0.24 0.05 0.06 0.18 0.09 0.17 -0.05 0.16 0.10 8 6 0.17 0.00 0.05 0.07 -0.04 0.06 -0.03 -0.04 0.17 9 1 0.27 0.03 0.06 0.01 0.03 0.07 -0.02 0.28 0.25 10 1 0.21 0.13 0.02 0.14 0.02 0.16 -0.04 -0.19 0.27 11 1 0.21 -0.17 0.10 0.13 -0.14 0.03 -0.06 -0.16 0.30 12 6 0.05 -0.15 0.05 0.03 -0.03 -0.11 -0.13 -0.03 0.03 13 1 -0.01 -0.24 0.02 0.12 0.04 -0.08 -0.29 -0.09 0.01 14 1 0.20 -0.14 0.15 0.07 -0.03 -0.18 -0.19 -0.03 0.10 15 1 0.01 -0.24 0.04 -0.04 -0.10 -0.18 -0.03 0.06 0.18 16 1 -0.07 0.35 -0.05 -0.06 -0.04 -0.01 0.20 -0.15 -0.06 17 1 0.17 -0.18 -0.07 -0.49 0.49 0.31 0.10 -0.03 0.01 18 8 -0.06 0.02 -0.01 -0.09 -0.01 0.00 0.05 0.02 0.03 10 11 12 A A A Frequencies -- 448.7423 551.8088 736.4968 Red. masses -- 2.1530 3.0586 4.1973 Frc consts -- 0.2554 0.5487 1.3414 IR Inten -- 6.3055 2.2737 21.8367 Atom AN X Y Z X Y Z X Y Z 1 7 -0.02 0.12 -0.06 0.20 -0.02 -0.02 -0.03 0.01 0.01 2 6 -0.04 -0.05 0.08 -0.02 -0.11 -0.10 0.22 -0.19 -0.21 3 1 -0.11 0.00 0.34 0.01 -0.11 -0.08 0.22 -0.18 -0.15 4 6 0.02 -0.07 -0.14 -0.05 0.01 -0.04 -0.02 -0.07 0.26 5 1 0.03 -0.16 -0.09 -0.16 -0.05 0.19 -0.02 -0.06 0.26 6 1 0.03 -0.18 -0.01 -0.14 0.10 -0.29 -0.03 -0.07 0.24 7 1 0.05 -0.08 -0.34 -0.20 0.02 -0.03 -0.03 -0.07 0.23 8 6 0.04 0.17 0.02 -0.06 -0.01 0.01 -0.01 0.26 -0.02 9 1 0.05 0.25 0.04 -0.22 0.03 0.01 -0.01 0.24 -0.03 10 1 0.06 0.18 0.07 -0.15 -0.30 0.07 -0.02 0.25 -0.03 11 1 0.06 0.07 0.06 -0.15 0.22 -0.02 -0.01 0.26 -0.02 12 6 0.02 -0.11 0.06 0.20 0.10 0.13 -0.09 -0.05 -0.06 13 1 -0.09 -0.30 0.00 0.10 0.08 0.12 -0.03 -0.06 -0.07 14 1 0.22 -0.09 0.26 0.12 0.10 0.13 -0.02 -0.05 -0.07 15 1 -0.02 -0.20 0.06 0.26 0.15 0.20 -0.17 -0.12 -0.15 16 1 0.02 -0.31 0.01 0.00 -0.15 -0.12 0.26 -0.17 -0.21 17 1 -0.23 0.18 0.10 -0.27 0.17 0.14 0.04 0.01 0.10 18 8 -0.02 -0.03 0.00 -0.18 0.01 0.00 -0.07 0.03 0.02 13 14 15 A A A Frequencies -- 838.5774 931.4287 982.3559 Red. masses -- 3.2722 2.4738 2.3497 Frc consts -- 1.3557 1.2645 1.3360 IR Inten -- 96.0532 22.4444 11.8507 Atom AN X Y Z X Y Z X Y Z 1 7 0.23 -0.08 -0.09 0.00 -0.15 0.15 0.11 0.13 0.14 2 6 -0.17 0.09 0.11 0.01 -0.09 0.05 0.05 -0.01 -0.03 3 1 -0.06 0.06 -0.01 0.17 -0.16 -0.40 -0.03 0.01 0.07 4 6 0.03 -0.05 0.12 0.01 0.03 -0.19 0.05 0.07 -0.06 5 1 -0.07 -0.03 0.29 -0.01 0.08 -0.20 -0.08 -0.16 0.34 6 1 -0.06 0.10 -0.23 0.04 0.08 -0.17 -0.07 -0.06 -0.16 7 1 -0.10 -0.04 0.21 0.00 0.04 0.04 -0.10 0.06 -0.36 8 6 0.04 0.13 -0.03 0.01 0.18 0.02 0.05 -0.10 0.06 9 1 -0.10 0.26 0.00 -0.03 -0.09 -0.05 -0.12 -0.36 -0.01 10 1 -0.07 -0.25 0.07 -0.03 0.17 -0.06 -0.07 -0.20 -0.09 11 1 -0.06 0.29 0.02 0.01 0.28 -0.07 -0.07 0.38 -0.10 12 6 -0.12 -0.10 -0.12 -0.02 -0.04 0.03 -0.17 -0.05 -0.07 13 1 -0.32 -0.06 -0.12 0.24 0.18 0.11 0.06 -0.07 -0.06 14 1 -0.32 -0.10 -0.09 -0.20 -0.07 -0.21 0.10 -0.03 -0.03 15 1 0.13 0.14 0.18 -0.04 0.04 -0.09 -0.30 -0.18 -0.22 16 1 -0.10 0.04 0.09 -0.16 0.38 0.17 -0.01 -0.05 -0.04 17 1 -0.12 0.04 -0.07 -0.15 0.00 -0.17 0.04 0.00 0.07 18 8 0.04 -0.01 0.00 0.01 0.02 0.00 -0.04 0.00 -0.01 16 17 18 A A A Frequencies -- 1032.7186 1075.1430 1122.2260 Red. masses -- 1.2959 1.1952 1.4485 Frc consts -- 0.8143 0.8140 1.0748 IR Inten -- 20.0711 0.3300 37.8885 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 -0.05 0.03 0.00 -0.01 0.00 0.02 0.01 0.04 2 6 0.00 0.09 -0.06 0.00 0.01 0.00 0.07 0.03 0.03 3 1 -0.02 0.16 0.43 0.00 0.01 0.04 0.10 0.03 0.09 4 6 0.03 -0.03 -0.04 -0.04 -0.06 -0.02 -0.07 0.06 -0.01 5 1 -0.06 0.07 0.06 0.03 0.20 -0.33 0.10 -0.09 -0.21 6 1 -0.01 0.13 -0.27 0.09 0.15 0.03 0.04 -0.16 0.45 7 1 -0.08 -0.01 0.20 0.08 -0.04 0.39 0.17 0.03 -0.26 8 6 -0.03 0.04 0.03 0.04 0.01 0.07 0.01 0.00 0.01 9 1 0.09 -0.18 -0.02 -0.09 -0.37 -0.04 -0.01 -0.05 0.00 10 1 0.03 0.29 -0.06 -0.07 -0.02 -0.15 0.00 0.01 0.00 11 1 0.08 -0.05 -0.08 -0.01 0.37 -0.13 0.00 0.07 -0.01 12 6 0.00 -0.04 0.02 0.00 0.06 -0.05 0.04 -0.07 -0.06 13 1 0.14 0.14 0.08 -0.26 -0.23 -0.14 -0.29 0.07 -0.04 14 1 -0.18 -0.06 -0.15 0.23 0.08 0.26 -0.35 -0.08 -0.02 15 1 0.03 0.10 -0.04 0.01 -0.12 0.12 0.34 0.25 0.28 16 1 0.00 -0.40 -0.18 0.00 -0.03 -0.01 -0.11 0.02 0.03 17 1 0.28 0.00 0.29 0.03 0.00 0.03 0.16 -0.02 0.18 18 8 -0.02 -0.02 -0.01 0.00 0.00 0.00 -0.07 -0.02 -0.05 19 20 21 A A A Frequencies -- 1132.5305 1183.8956 1219.1766 Red. masses -- 1.2687 3.3463 1.2609 Frc consts -- 0.9587 2.7634 1.1043 IR Inten -- 6.7717 90.6594 8.2041 Atom AN X Y Z X Y Z X Y Z 1 7 0.02 0.05 0.00 -0.01 -0.01 -0.01 -0.01 0.05 -0.05 2 6 0.03 -0.03 0.03 0.22 0.11 0.22 0.02 0.04 0.00 3 1 -0.17 -0.04 -0.15 0.14 0.09 0.10 -0.34 0.07 0.01 4 6 0.05 -0.01 0.01 0.05 -0.07 -0.02 -0.04 -0.02 0.01 5 1 -0.06 -0.01 0.22 -0.09 0.12 0.11 0.02 0.07 -0.17 6 1 -0.03 0.05 -0.21 0.04 0.16 -0.27 0.04 0.04 0.12 7 1 -0.10 0.00 0.02 -0.10 -0.04 0.32 0.07 -0.02 0.09 8 6 -0.09 -0.02 0.05 0.01 0.00 -0.06 0.05 -0.02 0.03 9 1 0.18 -0.30 0.00 -0.02 0.32 0.01 -0.10 -0.13 0.00 10 1 0.06 0.51 -0.09 0.05 -0.12 0.12 -0.04 -0.11 -0.08 11 1 0.12 -0.23 -0.12 -0.07 -0.07 0.12 -0.03 0.25 -0.04 12 6 0.02 -0.01 -0.06 -0.04 0.04 0.02 0.00 -0.07 0.06 13 1 -0.25 -0.04 -0.08 0.07 -0.07 -0.01 0.22 0.22 0.15 14 1 -0.10 -0.01 0.08 0.16 0.05 0.03 -0.22 -0.10 -0.25 15 1 0.18 0.09 0.18 -0.16 -0.12 -0.09 0.01 0.15 -0.11 16 1 0.18 0.14 0.07 0.27 0.34 0.28 0.47 -0.02 -0.03 17 1 -0.26 -0.01 -0.23 0.04 -0.12 0.04 -0.30 -0.03 -0.29 18 8 -0.01 0.00 0.00 -0.19 -0.08 -0.15 -0.01 -0.01 0.01 22 23 24 A A A Frequencies -- 1275.8656 1289.2735 1329.5578 Red. masses -- 2.0434 1.8706 1.7317 Frc consts -- 1.9598 1.8320 1.8036 IR Inten -- 5.9984 1.5426 19.4062 Atom AN X Y Z X Y Z X Y Z 1 7 0.12 0.13 0.12 0.16 -0.07 -0.07 0.00 -0.13 0.13 2 6 0.00 -0.04 -0.04 -0.01 0.03 0.04 0.01 0.09 -0.06 3 1 -0.21 -0.02 -0.02 0.13 0.00 -0.05 -0.25 0.14 0.16 4 6 -0.07 -0.09 -0.06 -0.09 0.04 0.02 -0.01 0.05 -0.04 5 1 -0.04 0.23 -0.33 0.12 -0.11 -0.24 0.02 -0.12 0.05 6 1 0.18 0.24 0.09 0.02 -0.08 0.35 -0.02 -0.12 0.11 7 1 0.16 -0.07 0.43 0.24 0.01 -0.17 0.02 0.04 -0.09 8 6 -0.06 -0.05 -0.09 -0.09 0.02 0.04 0.00 0.04 -0.06 9 1 0.16 0.36 0.03 0.22 -0.20 0.00 0.01 0.15 -0.02 10 1 0.13 0.05 0.22 0.02 0.34 -0.03 0.04 -0.10 0.14 11 1 -0.05 -0.35 0.12 0.14 -0.20 -0.15 -0.05 -0.10 0.13 12 6 -0.05 -0.04 -0.03 -0.08 0.04 0.05 0.00 0.06 -0.05 13 1 0.02 0.06 0.01 0.28 -0.11 0.02 -0.10 -0.16 -0.12 14 1 -0.03 -0.03 -0.01 0.28 0.04 -0.09 0.09 0.07 0.22 15 1 -0.01 0.03 -0.01 -0.26 -0.15 -0.18 0.02 -0.17 0.16 16 1 -0.15 0.00 -0.03 0.13 -0.05 0.01 0.47 -0.24 -0.15 17 1 -0.03 0.03 0.00 -0.01 -0.01 0.00 -0.33 -0.07 -0.34 18 8 0.01 0.02 0.02 -0.02 -0.01 -0.02 0.00 -0.02 0.03 25 26 27 A A A Frequencies -- 1397.1385 1432.9930 1444.7663 Red. masses -- 1.1763 1.1980 1.1431 Frc consts -- 1.3529 1.4495 1.4058 IR Inten -- 17.2062 3.0378 6.6467 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.03 -0.01 -0.02 0.05 0.04 0.00 -0.03 0.02 2 6 0.03 0.06 -0.04 -0.09 0.00 0.02 0.00 0.00 0.00 3 1 0.62 0.06 0.18 0.59 -0.09 -0.23 -0.06 0.00 0.00 4 6 0.00 -0.01 0.00 0.00 -0.02 0.01 0.00 -0.01 0.06 5 1 -0.03 0.05 0.01 0.01 0.07 -0.07 0.17 0.10 -0.34 6 1 0.03 0.05 0.01 0.00 0.09 -0.09 -0.14 0.09 -0.33 7 1 0.00 -0.01 0.00 0.02 -0.02 -0.06 -0.01 -0.03 -0.34 8 6 0.00 -0.02 0.00 0.00 0.01 -0.01 0.00 -0.08 0.00 9 1 -0.01 0.04 0.02 0.03 -0.06 -0.02 0.02 0.39 0.11 10 1 0.02 0.07 -0.03 -0.02 -0.10 0.06 0.18 0.41 -0.03 11 1 -0.01 0.04 -0.02 0.02 -0.08 0.02 -0.17 0.41 -0.08 12 6 0.00 -0.01 0.00 -0.02 -0.03 -0.03 -0.01 0.00 -0.01 13 1 -0.02 0.05 0.02 0.12 0.17 0.04 0.04 0.00 0.00 14 1 0.05 -0.01 -0.02 0.12 -0.01 0.16 0.05 0.01 0.04 15 1 0.02 0.10 -0.04 0.13 0.13 0.14 0.02 0.00 0.05 16 1 -0.38 -0.08 -0.07 0.58 -0.17 -0.04 0.04 -0.01 0.00 17 1 -0.40 -0.15 -0.43 0.10 0.00 0.08 0.03 0.00 0.01 18 8 -0.01 -0.05 0.05 0.00 0.00 -0.02 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1451.9211 1486.1097 1495.8811 Red. masses -- 1.1446 1.0445 1.0607 Frc consts -- 1.4216 1.3591 1.3984 IR Inten -- 9.2227 0.1089 5.2983 Atom AN X Y Z X Y Z X Y Z 1 7 -0.02 -0.02 -0.03 0.00 0.00 0.00 0.00 -0.01 -0.01 2 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.02 3 1 -0.10 0.00 0.02 0.01 0.00 -0.02 0.03 -0.01 -0.10 4 6 0.01 0.02 -0.05 -0.03 -0.03 0.00 -0.02 0.01 -0.02 5 1 -0.12 -0.13 0.29 -0.15 0.02 0.21 0.00 -0.23 0.14 6 1 0.08 -0.14 0.28 0.22 0.41 0.03 0.02 0.04 0.02 7 1 -0.02 0.03 0.28 0.34 -0.05 -0.20 0.21 0.01 0.15 8 6 0.00 -0.04 0.01 0.02 -0.01 0.02 -0.02 -0.02 0.01 9 1 -0.02 0.18 0.06 -0.31 0.18 0.05 0.21 0.13 0.06 10 1 0.07 0.20 -0.06 -0.13 0.08 -0.37 0.02 0.01 0.05 11 1 -0.07 0.21 -0.06 0.10 -0.14 -0.02 0.03 0.17 -0.20 12 6 -0.06 -0.03 -0.03 0.00 0.02 -0.02 0.05 -0.01 -0.01 13 1 0.37 0.19 0.06 0.22 -0.08 -0.03 -0.23 0.44 0.11 14 1 0.37 0.01 0.20 -0.24 0.01 0.04 -0.22 0.02 0.45 15 1 0.21 0.22 0.29 0.00 -0.28 0.21 -0.20 -0.23 -0.31 16 1 -0.06 0.04 0.01 0.00 -0.02 0.00 0.01 -0.10 -0.01 17 1 0.03 0.01 0.02 0.00 0.00 0.01 0.01 0.00 0.00 18 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1501.2779 1503.6258 1513.5460 Red. masses -- 1.1031 1.0842 1.0897 Frc consts -- 1.4648 1.4442 1.4707 IR Inten -- 3.4432 1.2048 25.6349 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.02 -0.02 2 6 -0.04 0.00 0.00 -0.03 0.00 0.01 0.04 0.03 0.03 3 1 0.15 -0.02 -0.04 0.13 -0.03 -0.06 -0.18 -0.01 -0.32 4 6 0.02 -0.02 -0.04 -0.02 0.02 -0.03 -0.01 -0.03 0.01 5 1 -0.24 0.31 0.20 0.01 -0.32 0.18 -0.14 0.13 0.16 6 1 0.19 -0.06 0.37 0.02 0.04 0.01 0.19 0.36 0.01 7 1 -0.27 0.01 -0.01 0.27 0.02 0.22 0.19 -0.04 -0.30 8 6 -0.02 -0.04 0.00 0.02 -0.03 -0.02 -0.01 0.02 -0.02 9 1 0.28 0.17 0.07 -0.30 -0.02 -0.03 0.20 -0.26 -0.07 10 1 0.08 0.06 0.11 0.18 0.34 0.01 0.13 -0.06 0.36 11 1 -0.02 0.28 -0.21 -0.26 0.09 0.34 -0.14 0.13 0.12 12 6 0.03 0.03 0.03 0.02 0.01 0.03 -0.01 -0.01 0.00 13 1 -0.07 -0.29 -0.07 -0.28 -0.19 -0.05 0.00 0.02 0.01 14 1 -0.23 -0.01 -0.26 0.04 -0.01 -0.27 0.17 0.00 -0.01 15 1 -0.05 -0.15 -0.01 -0.04 0.14 -0.21 0.05 0.14 0.00 16 1 0.17 -0.03 -0.01 0.14 -0.04 0.00 -0.20 -0.31 -0.05 17 1 0.03 0.00 0.03 0.05 0.00 0.03 -0.01 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1521.4097 1530.2248 1540.4661 Red. masses -- 1.0549 1.0763 1.0730 Frc consts -- 1.4387 1.4849 1.5003 IR Inten -- 32.9426 17.1913 51.1052 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.03 -0.03 -0.02 0.00 0.00 0.03 -0.02 -0.02 2 6 0.00 0.00 0.01 -0.03 -0.04 -0.05 -0.03 -0.03 -0.03 3 1 0.09 -0.01 -0.05 0.06 0.03 0.46 0.03 0.02 0.34 4 6 0.00 0.01 0.00 -0.02 0.00 0.01 0.01 -0.02 0.01 5 1 0.11 -0.17 -0.07 0.02 -0.22 0.10 -0.14 0.32 0.03 6 1 -0.12 -0.13 -0.09 0.04 0.25 -0.14 0.13 0.05 0.19 7 1 0.01 0.02 0.18 0.36 -0.02 -0.04 -0.17 -0.02 -0.22 8 6 0.00 0.00 -0.02 -0.02 0.01 0.00 0.01 0.01 -0.02 9 1 0.06 -0.23 -0.07 0.34 -0.05 0.00 -0.20 -0.22 -0.08 10 1 0.17 0.06 0.28 0.02 -0.17 0.23 0.14 0.19 0.11 11 1 -0.19 0.12 0.20 0.03 0.14 -0.16 -0.20 -0.02 0.33 12 6 0.00 0.03 -0.02 0.00 0.00 0.00 0.01 -0.01 -0.01 13 1 0.40 -0.08 -0.02 0.03 -0.11 -0.03 -0.03 0.27 0.07 14 1 -0.39 0.00 0.04 0.06 0.00 -0.11 -0.03 0.01 0.29 15 1 0.00 -0.41 0.34 0.07 0.08 0.07 -0.08 -0.09 -0.11 16 1 -0.09 -0.04 -0.01 0.12 0.45 0.08 0.09 0.33 0.06 17 1 -0.01 -0.02 -0.03 0.00 0.00 -0.01 0.03 0.00 0.01 18 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 3074.3325 3085.3332 3088.5910 Red. masses -- 1.0558 1.0316 1.0312 Frc consts -- 5.8792 5.7858 5.7959 IR Inten -- 8.9899 1.8117 2.2422 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 -0.03 -0.06 0.00 0.00 -0.01 0.00 0.00 0.00 3 1 0.04 0.58 -0.09 0.01 0.08 -0.01 0.00 0.06 -0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.02 5 1 0.02 0.01 0.01 0.05 0.02 0.02 0.23 0.09 0.12 6 1 -0.02 0.01 0.01 -0.06 0.03 0.03 -0.27 0.14 0.13 7 1 0.00 -0.04 0.00 0.00 -0.09 0.00 -0.02 -0.34 0.02 8 6 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 0.03 -0.01 9 1 0.00 0.01 -0.05 0.02 0.07 -0.28 -0.03 -0.12 0.49 10 1 -0.03 0.01 0.02 -0.20 0.08 0.10 0.37 -0.15 -0.17 11 1 0.03 0.01 0.02 0.17 0.07 0.11 -0.31 -0.14 -0.20 12 6 0.01 0.00 0.01 -0.03 -0.02 -0.02 -0.01 -0.01 -0.01 13 1 0.01 0.04 -0.12 -0.03 -0.15 0.50 -0.01 -0.05 0.15 14 1 0.01 -0.12 0.01 -0.02 0.51 -0.04 -0.01 0.18 -0.01 15 1 -0.08 0.04 0.05 0.41 -0.17 -0.21 0.13 -0.05 -0.07 16 1 0.02 -0.19 0.75 0.00 -0.03 0.11 0.00 -0.01 0.06 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 3094.6786 3146.6757 3181.9266 Red. masses -- 1.0330 1.1152 1.1084 Frc consts -- 5.8286 6.5058 6.6121 IR Inten -- 1.2571 4.2651 0.0202 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 -0.01 0.00 -0.08 0.06 0.00 0.00 0.00 3 1 0.00 0.08 -0.01 0.05 0.78 -0.11 0.00 0.00 0.00 4 6 -0.01 -0.01 0.03 0.00 0.00 0.00 0.01 -0.02 -0.01 5 1 -0.34 -0.14 -0.18 -0.01 0.00 -0.01 0.01 0.00 0.01 6 1 0.39 -0.21 -0.19 0.03 -0.01 -0.02 -0.13 0.07 0.06 7 1 0.03 0.51 -0.03 0.00 -0.02 0.00 0.01 0.16 -0.01 8 6 0.00 0.02 -0.01 0.00 0.00 0.00 -0.03 0.01 0.06 9 1 -0.02 -0.07 0.30 0.00 0.00 0.02 0.02 0.12 -0.50 10 1 0.21 -0.08 -0.10 -0.03 0.01 0.01 0.44 -0.18 -0.20 11 1 -0.18 -0.08 -0.12 0.01 0.00 0.00 -0.11 -0.04 -0.05 12 6 -0.01 -0.01 -0.01 0.00 0.01 0.00 0.01 0.03 -0.05 13 1 -0.01 -0.06 0.19 0.00 -0.02 0.05 -0.03 -0.14 0.47 14 1 -0.01 0.18 -0.01 0.00 -0.05 0.00 0.02 -0.33 0.02 15 1 0.15 -0.06 -0.07 0.00 0.00 0.00 -0.15 0.07 0.07 16 1 0.00 -0.03 0.12 -0.01 0.14 -0.58 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 3184.4642 3186.2445 3189.6303 Red. masses -- 1.1086 1.1087 1.1082 Frc consts -- 6.6234 6.6316 6.6428 IR Inten -- 1.1425 0.4900 0.8740 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 -0.05 0.01 0.00 0.03 0.00 0.00 0.03 0.00 4 6 0.00 -0.01 0.00 0.02 -0.05 -0.01 0.03 -0.07 -0.02 5 1 0.02 0.01 0.01 0.04 0.01 0.01 0.08 0.02 0.04 6 1 -0.09 0.04 0.04 -0.32 0.16 0.15 -0.43 0.21 0.21 7 1 0.01 0.09 0.00 0.03 0.41 -0.02 0.04 0.56 -0.03 8 6 0.02 -0.01 -0.05 -0.01 0.00 0.02 0.01 0.00 -0.03 9 1 -0.02 -0.10 0.39 0.01 0.04 -0.15 -0.01 -0.05 0.19 10 1 -0.33 0.13 0.15 0.12 -0.05 -0.05 -0.15 0.06 0.07 11 1 0.08 0.03 0.04 -0.03 -0.01 -0.02 0.08 0.03 0.04 12 6 -0.02 0.07 -0.03 -0.05 0.02 0.06 0.03 -0.04 -0.02 13 1 -0.03 -0.12 0.42 0.02 0.13 -0.42 0.00 -0.04 0.10 14 1 0.03 -0.64 0.04 0.00 -0.14 0.02 -0.01 0.32 -0.03 15 1 0.18 -0.07 -0.10 0.54 -0.22 -0.27 -0.38 0.15 0.19 16 1 0.00 -0.01 0.04 0.00 0.01 -0.03 0.00 0.00 -0.01 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3198.9902 3206.1900 3824.7052 Red. masses -- 1.1082 1.1083 1.0678 Frc consts -- 6.6817 6.7125 9.2031 IR Inten -- 0.1527 0.3599 105.1386 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 4 6 0.02 0.01 0.00 -0.09 -0.03 -0.02 0.00 0.00 0.00 5 1 -0.17 -0.07 -0.09 0.69 0.28 0.37 0.00 0.00 0.00 6 1 -0.06 0.04 0.03 0.33 -0.18 -0.17 0.00 0.00 0.00 7 1 0.00 -0.09 0.01 0.00 0.26 -0.01 0.00 0.00 0.00 8 6 -0.08 -0.01 -0.04 -0.02 0.00 -0.01 0.00 0.00 0.00 9 1 -0.02 -0.06 0.23 0.00 -0.01 0.05 0.00 0.00 0.00 10 1 0.38 -0.16 -0.19 0.10 -0.04 -0.05 0.00 0.00 0.00 11 1 0.64 0.29 0.41 0.16 0.07 0.10 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.02 -0.01 -0.01 0.02 -0.01 -0.01 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.47 0.71 -0.52 18 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.04 0.03 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 8 and mass 15.99491 Molecular mass: 90.09189 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 396.39846 673.33410 674.99162 X 0.99972 0.01433 -0.01857 Y -0.02113 0.89389 -0.44779 Z 0.01018 0.44806 0.89394 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21850 0.12863 0.12832 Rotational constants (GHZ): 4.55285 2.68031 2.67372 Zero-point vibrational energy 443276.5 (Joules/Mol) 105.94563 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 188.64 307.13 367.91 385.44 413.20 (Kelvin) 492.13 511.15 565.21 623.85 645.64 793.93 1059.65 1206.52 1340.12 1413.39 1485.85 1546.89 1614.63 1629.46 1703.36 1754.12 1835.68 1854.97 1912.93 2010.17 2061.75 2078.69 2088.99 2138.18 2152.24 2160.00 2163.38 2177.65 2188.97 2201.65 2216.38 4423.27 4439.10 4443.79 4452.55 4527.36 4578.08 4581.73 4584.29 4589.16 4602.63 4612.99 5502.89 Zero-point correction= 0.168835 (Hartree/Particle) Thermal correction to Energy= 0.176525 Thermal correction to Enthalpy= 0.177469 Thermal correction to Gibbs Free Energy= 0.138222 Sum of electronic and zero-point Energies= -289.225872 Sum of electronic and thermal Energies= -289.218183 Sum of electronic and thermal Enthalpies= -289.217238 Sum of electronic and thermal Free Energies= -289.256485 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 110.771 28.605 82.602 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.407 Rotational 0.889 2.981 26.691 Vibrational 108.993 22.643 16.505 Vibration 1 0.612 1.922 2.930 Vibration 2 0.644 1.820 2.014 Vibration 3 0.666 1.753 1.691 Vibration 4 0.673 1.732 1.610 Vibration 5 0.684 1.698 1.490 Vibration 6 0.721 1.591 1.203 Vibration 7 0.731 1.564 1.143 Vibration 8 0.760 1.485 0.989 Vibration 9 0.794 1.397 0.847 Vibration 10 0.808 1.364 0.800 Vibration 11 0.907 1.136 0.540 Q Log10(Q) Ln(Q) Total Bot 0.264534D-63 -63.577518 -146.392646 Total V=0 0.120524D+15 14.081073 32.422868 Vib (Bot) 0.517990D-76 -76.285679 -175.654267 Vib (Bot) 1 0.155450D+01 0.191590 0.441151 Vib (Bot) 2 0.929146D+00 -0.031916 -0.073489 Vib (Bot) 3 0.761164D+00 -0.118522 -0.272906 Vib (Bot) 4 0.722184D+00 -0.141352 -0.325475 Vib (Bot) 5 0.666898D+00 -0.175941 -0.405118 Vib (Bot) 6 0.542154D+00 -0.265878 -0.612206 Vib (Bot) 7 0.517546D+00 -0.286051 -0.658656 Vib (Bot) 8 0.456073D+00 -0.340966 -0.785102 Vib (Bot) 9 0.400709D+00 -0.397170 -0.914519 Vib (Bot) 10 0.382541D+00 -0.417322 -0.960920 Vib (Bot) 11 0.283903D+00 -0.546831 -1.259124 Vib (V=0) 0.236000D+02 1.372912 3.161247 Vib (V=0) 1 0.213293D+01 0.328976 0.757496 Vib (V=0) 2 0.155514D+01 0.191768 0.441563 Vib (V=0) 3 0.141070D+01 0.149434 0.344085 Vib (V=0) 4 0.137838D+01 0.139369 0.320908 Vib (V=0) 5 0.133352D+01 0.124999 0.287821 Vib (V=0) 6 0.123752D+01 0.092551 0.213107 Vib (V=0) 7 0.121962D+01 0.086225 0.198540 Vib (V=0) 8 0.117676D+01 0.070688 0.162764 Vib (V=0) 9 0.114076D+01 0.057193 0.131691 Vib (V=0) 10 0.112955D+01 0.052907 0.121822 Vib (V=0) 11 0.107498D+01 0.031400 0.072301 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.336112D+08 7.526484 17.330369 Rotational 0.151942D+06 5.181677 11.931252 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000002591 -0.000001234 -0.000000471 2 6 0.000004264 0.000000733 -0.000000451 3 1 -0.000000605 0.000000147 -0.000000854 4 6 -0.000000687 -0.000000714 0.000000746 5 1 -0.000000451 0.000000214 -0.000000350 6 1 -0.000000593 -0.000000564 0.000000388 7 1 -0.000000546 -0.000000108 -0.000000228 8 6 0.000000650 0.000000650 0.000000411 9 1 0.000000705 0.000000206 0.000000174 10 1 0.000000388 -0.000000385 0.000000421 11 1 0.000000205 -0.000000088 0.000000005 12 6 0.000000682 -0.000000257 -0.000000472 13 1 0.000000316 0.000000013 0.000000469 14 1 -0.000000221 -0.000000150 0.000000362 15 1 -0.000000023 -0.000000532 0.000000720 16 1 -0.000000006 0.000000291 -0.000000377 17 1 0.000000143 0.000000591 -0.000000921 18 8 -0.000001631 0.000001188 0.000000428 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004264 RMS 0.000000876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000001997 RMS 0.000000341 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00169 0.00323 0.00369 0.00412 0.00541 Eigenvalues --- 0.04629 0.04756 0.04793 0.04875 0.04928 Eigenvalues --- 0.04933 0.05089 0.05150 0.05249 0.05542 Eigenvalues --- 0.07392 0.09343 0.12524 0.12619 0.13040 Eigenvalues --- 0.13383 0.14023 0.15145 0.16695 0.17049 Eigenvalues --- 0.17157 0.17623 0.18087 0.19284 0.19454 Eigenvalues --- 0.22425 0.28779 0.29070 0.30051 0.32439 Eigenvalues --- 0.33917 0.34364 0.34890 0.35012 0.35042 Eigenvalues --- 0.35120 0.35276 0.35369 0.35599 0.35780 Eigenvalues --- 0.35975 0.46455 0.52572 Angle between quadratic step and forces= 68.54 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000737 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93425 0.00000 0.00000 0.00002 0.00002 2.93427 R2 2.85205 0.00000 0.00000 0.00000 0.00000 2.85205 R3 2.84281 0.00000 0.00000 0.00000 0.00000 2.84281 R4 2.84179 0.00000 0.00000 0.00000 0.00000 2.84179 R5 2.06520 0.00000 0.00000 0.00000 0.00000 2.06520 R6 2.06766 0.00000 0.00000 0.00000 0.00000 2.06766 R7 2.59582 0.00000 0.00000 -0.00001 -0.00001 2.59581 R8 2.05740 0.00000 0.00000 0.00000 0.00000 2.05740 R9 2.05990 0.00000 0.00000 0.00000 0.00000 2.05990 R10 2.06082 0.00000 0.00000 0.00000 0.00000 2.06082 R11 2.06215 0.00000 0.00000 0.00000 0.00000 2.06215 R12 2.05989 0.00000 0.00000 0.00000 0.00000 2.05989 R13 2.05785 0.00000 0.00000 0.00000 0.00000 2.05785 R14 2.06129 0.00000 0.00000 0.00000 0.00000 2.06129 R15 2.06110 0.00000 0.00000 0.00000 0.00000 2.06110 R16 2.06014 0.00000 0.00000 0.00000 0.00000 2.06014 R17 1.82691 0.00000 0.00000 0.00000 0.00000 1.82691 A1 1.89792 0.00000 0.00000 0.00000 0.00000 1.89792 A2 1.91614 0.00000 0.00000 0.00000 0.00000 1.91614 A3 1.89221 0.00000 0.00000 0.00000 0.00000 1.89221 A4 1.91287 0.00000 0.00000 0.00000 0.00000 1.91287 A5 1.92225 0.00000 0.00000 0.00000 0.00000 1.92225 A6 1.92218 0.00000 0.00000 0.00000 0.00000 1.92218 A7 1.83243 0.00000 0.00000 -0.00001 -0.00001 1.83242 A8 1.84944 0.00000 0.00000 -0.00001 -0.00001 1.84943 A9 1.92943 0.00000 0.00000 0.00000 0.00000 1.92944 A10 1.92554 0.00000 0.00000 0.00001 0.00001 1.92554 A11 1.91738 0.00000 0.00000 0.00000 0.00000 1.91738 A12 2.00117 0.00000 0.00000 0.00001 0.00001 2.00118 A13 1.89318 0.00000 0.00000 0.00000 0.00000 1.89318 A14 1.89749 0.00000 0.00000 0.00000 0.00000 1.89749 A15 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A16 1.93278 0.00000 0.00000 0.00000 0.00000 1.93278 A17 1.92064 0.00000 0.00000 0.00000 0.00000 1.92064 A18 1.92039 0.00000 0.00000 0.00000 0.00000 1.92039 A19 1.90355 0.00000 0.00000 0.00000 0.00000 1.90356 A20 1.90056 0.00000 0.00000 0.00000 0.00000 1.90056 A21 1.89673 0.00000 0.00000 0.00000 0.00000 1.89673 A22 1.91480 0.00000 0.00000 0.00000 0.00000 1.91480 A23 1.93015 0.00000 0.00000 0.00000 0.00000 1.93015 A24 1.91764 0.00000 0.00000 0.00000 0.00000 1.91763 A25 1.90713 0.00000 0.00000 0.00000 0.00000 1.90714 A26 1.90465 0.00000 0.00000 0.00000 0.00000 1.90465 A27 1.90012 0.00000 0.00000 0.00000 0.00000 1.90012 A28 1.92142 0.00000 0.00000 0.00000 0.00000 1.92142 A29 1.91576 0.00000 0.00000 0.00000 0.00000 1.91576 A30 1.91454 0.00000 0.00000 0.00000 0.00000 1.91454 A31 1.94503 0.00000 0.00000 0.00000 0.00000 1.94504 D1 1.03890 0.00000 0.00000 -0.00001 -0.00001 1.03890 D2 3.07716 0.00000 0.00000 -0.00001 -0.00001 3.07715 D3 -1.02790 0.00000 0.00000 0.00000 0.00000 -1.02791 D4 3.13159 0.00000 0.00000 -0.00001 -0.00001 3.13159 D5 -1.11334 0.00000 0.00000 -0.00001 -0.00001 -1.11334 D6 1.06479 0.00000 0.00000 0.00000 0.00000 1.06479 D7 -1.05104 0.00000 0.00000 0.00000 0.00000 -1.05105 D8 0.98721 0.00000 0.00000 -0.00001 -0.00001 0.98721 D9 -3.11785 0.00000 0.00000 0.00000 0.00000 -3.11785 D10 0.98348 0.00000 0.00000 -0.00001 -0.00001 0.98347 D11 3.08644 0.00000 0.00000 -0.00001 -0.00001 3.08644 D12 -1.10552 0.00000 0.00000 -0.00001 -0.00001 -1.10553 D13 -1.11124 0.00000 0.00000 -0.00001 -0.00001 -1.11125 D14 0.99172 0.00000 0.00000 0.00000 0.00000 0.99172 D15 3.08294 0.00000 0.00000 0.00000 0.00000 3.08294 D16 3.05463 0.00000 0.00000 -0.00001 -0.00001 3.05462 D17 -1.12559 0.00000 0.00000 -0.00001 -0.00001 -1.12560 D18 0.96563 0.00000 0.00000 -0.00001 -0.00001 0.96562 D19 1.04955 0.00000 0.00000 0.00000 0.00000 1.04955 D20 3.13869 0.00000 0.00000 0.00000 0.00000 3.13869 D21 -1.05594 0.00000 0.00000 0.00000 0.00000 -1.05594 D22 3.13311 0.00000 0.00000 0.00000 0.00000 3.13310 D23 -1.06094 0.00000 0.00000 0.00000 0.00000 -1.06094 D24 1.02762 0.00000 0.00000 0.00000 0.00000 1.02761 D25 -1.03272 0.00000 0.00000 0.00000 0.00000 -1.03272 D26 1.05642 0.00000 0.00000 0.00000 0.00000 1.05642 D27 -3.13821 0.00000 0.00000 0.00000 0.00000 -3.13821 D28 -1.08869 0.00000 0.00000 -0.00001 -0.00001 -1.08870 D29 1.01311 0.00000 0.00000 -0.00001 -0.00001 1.01310 D30 3.10232 0.00000 0.00000 -0.00001 -0.00001 3.10232 D31 3.11985 0.00000 0.00000 0.00000 0.00000 3.11984 D32 -1.06154 0.00000 0.00000 0.00000 0.00000 -1.06154 D33 1.02768 0.00000 0.00000 0.00000 0.00000 1.02767 D34 1.00809 0.00000 0.00000 -0.00001 -0.00001 1.00809 D35 3.10989 0.00000 0.00000 -0.00001 -0.00001 3.10989 D36 -1.08408 0.00000 0.00000 -0.00001 -0.00001 -1.08408 D37 -1.81350 0.00000 0.00000 0.00004 0.00004 -1.81345 D38 2.45543 0.00000 0.00000 0.00005 0.00005 2.45548 D39 0.27548 0.00000 0.00000 0.00004 0.00004 0.27552 Item Value Threshold Converged? Maximum Force 0.000002 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000037 0.000060 YES RMS Displacement 0.000007 0.000040 YES Predicted change in Energy=-5.153392D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5527 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5092 -DE/DX = 0.0 ! ! R3 R(1,8) 1.5044 -DE/DX = 0.0 ! ! R4 R(1,12) 1.5038 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0929 -DE/DX = 0.0 ! ! R6 R(2,16) 1.0942 -DE/DX = 0.0 ! ! R7 R(2,18) 1.3736 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0887 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0901 -DE/DX = 0.0 ! ! R10 R(4,7) 1.0905 -DE/DX = 0.0 ! ! R11 R(8,9) 1.0912 -DE/DX = 0.0 ! ! R12 R(8,10) 1.09 -DE/DX = 0.0 ! ! R13 R(8,11) 1.089 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0908 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0907 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0902 -DE/DX = 0.0 ! ! R17 R(17,18) 0.9668 -DE/DX = 0.0 ! ! A1 A(2,1,4) 108.7428 -DE/DX = 0.0 ! ! A2 A(2,1,8) 109.7867 -DE/DX = 0.0 ! ! A3 A(2,1,12) 108.4155 -DE/DX = 0.0 ! ! A4 A(4,1,8) 109.5994 -DE/DX = 0.0 ! ! A5 A(4,1,12) 110.1369 -DE/DX = 0.0 ! ! A6 A(8,1,12) 110.1327 -DE/DX = 0.0 ! ! A7 A(1,2,3) 104.9903 -DE/DX = 0.0 ! ! A8 A(1,2,16) 105.9652 -DE/DX = 0.0 ! ! A9 A(1,2,18) 110.5484 -DE/DX = 0.0 ! ! A10 A(3,2,16) 110.3253 -DE/DX = 0.0 ! ! A11 A(3,2,18) 109.8578 -DE/DX = 0.0 ! ! A12 A(16,2,18) 114.6588 -DE/DX = 0.0 ! ! A13 A(1,4,5) 108.4712 -DE/DX = 0.0 ! ! A14 A(1,4,6) 108.7182 -DE/DX = 0.0 ! ! A15 A(1,4,7) 108.7855 -DE/DX = 0.0 ! ! A16 A(5,4,6) 110.7403 -DE/DX = 0.0 ! ! A17 A(5,4,7) 110.0447 -DE/DX = 0.0 ! ! A18 A(6,4,7) 110.0303 -DE/DX = 0.0 ! ! A19 A(1,8,9) 109.0656 -DE/DX = 0.0 ! ! A20 A(1,8,10) 108.8939 -DE/DX = 0.0 ! ! A21 A(1,8,11) 108.6747 -DE/DX = 0.0 ! ! A22 A(9,8,10) 109.71 -DE/DX = 0.0 ! ! A23 A(9,8,11) 110.5897 -DE/DX = 0.0 ! ! A24 A(10,8,11) 109.8726 -DE/DX = 0.0 ! ! A25 A(1,12,13) 109.2707 -DE/DX = 0.0 ! ! A26 A(1,12,14) 109.1281 -DE/DX = 0.0 ! ! A27 A(1,12,15) 108.8687 -DE/DX = 0.0 ! ! A28 A(13,12,14) 110.0895 -DE/DX = 0.0 ! ! A29 A(13,12,15) 109.7652 -DE/DX = 0.0 ! ! A30 A(14,12,15) 109.6953 -DE/DX = 0.0 ! ! A31 A(2,18,17) 111.4421 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 59.5247 -DE/DX = 0.0 ! ! D2 D(4,1,2,16) 176.3081 -DE/DX = 0.0 ! ! D3 D(4,1,2,18) -58.8945 -DE/DX = 0.0 ! ! D4 D(8,1,2,3) 179.4271 -DE/DX = 0.0 ! ! D5 D(8,1,2,16) -63.7895 -DE/DX = 0.0 ! ! D6 D(8,1,2,18) 61.0079 -DE/DX = 0.0 ! ! D7 D(12,1,2,3) -60.2203 -DE/DX = 0.0 ! ! D8 D(12,1,2,16) 56.5631 -DE/DX = 0.0 ! ! D9 D(12,1,2,18) -178.6395 -DE/DX = 0.0 ! ! D10 D(2,1,4,5) 56.3494 -DE/DX = 0.0 ! ! D11 D(2,1,4,6) 176.8403 -DE/DX = 0.0 ! ! D12 D(2,1,4,7) -63.3417 -DE/DX = 0.0 ! ! D13 D(8,1,4,5) -63.6693 -DE/DX = 0.0 ! ! D14 D(8,1,4,6) 56.8215 -DE/DX = 0.0 ! ! D15 D(8,1,4,7) 176.6396 -DE/DX = 0.0 ! ! D16 D(12,1,4,5) 175.0174 -DE/DX = 0.0 ! ! D17 D(12,1,4,6) -64.4917 -DE/DX = 0.0 ! ! D18 D(12,1,4,7) 55.3263 -DE/DX = 0.0 ! ! D19 D(2,1,8,9) 60.1347 -DE/DX = 0.0 ! ! D20 D(2,1,8,10) 179.8337 -DE/DX = 0.0 ! ! D21 D(2,1,8,11) -60.5008 -DE/DX = 0.0 ! ! D22 D(4,1,8,9) 179.5137 -DE/DX = 0.0 ! ! D23 D(4,1,8,10) -60.7873 -DE/DX = 0.0 ! ! D24 D(4,1,8,11) 58.8782 -DE/DX = 0.0 ! ! D25 D(12,1,8,9) -59.1705 -DE/DX = 0.0 ! ! D26 D(12,1,8,10) 60.5285 -DE/DX = 0.0 ! ! D27 D(12,1,8,11) -179.806 -DE/DX = 0.0 ! ! D28 D(2,1,12,13) -62.3776 -DE/DX = 0.0 ! ! D29 D(2,1,12,14) 58.0467 -DE/DX = 0.0 ! ! D30 D(2,1,12,15) 177.7499 -DE/DX = 0.0 ! ! D31 D(4,1,12,13) 178.754 -DE/DX = 0.0 ! ! D32 D(4,1,12,14) -60.8217 -DE/DX = 0.0 ! ! D33 D(4,1,12,15) 58.8815 -DE/DX = 0.0 ! ! D34 D(8,1,12,13) 57.7595 -DE/DX = 0.0 ! ! D35 D(8,1,12,14) 178.1838 -DE/DX = 0.0 ! ! D36 D(8,1,12,15) -62.1131 -DE/DX = 0.0 ! ! D37 D(1,2,18,17) -103.9056 -DE/DX = 0.0 ! ! D38 D(3,2,18,17) 140.6855 -DE/DX = 0.0 ! ! D39 D(16,2,18,17) 15.784 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-7-36-2\Freq\RB3LYP\6-31G(d,p)\C4H12N1O1(1+)\SCAN-USER-1\2 1-Jan-2013\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6 -31G(d,p) Freq\\[N(CH3)3(CH2OH)]+ Opt and freq\\1,1\N,-0.4000233481,-0 .009693894,-0.002111655\C,0.9049124456,0.5755655585,0.602550428\H,0.82 8704114,1.6547956259,0.4483086489\C,-0.4648123605,0.3587661732,-1.4642 499869\H,0.4376365019,-0.0057523127,-1.9521495954\H,-1.3519871323,-0.0 99443464,-1.9014903843\H,-0.5239656273,1.4442721529,-1.5505764352\C,-0 .4008803836,-1.5071813489,0.1414381884\H,-0.3451334453,-1.7637690216,1 .2006181075\H,-1.3233242888,-1.9020719609,-0.2844320173\H,0.4567432041 ,-1.909444318,-0.3957031364\C,-1.5711057022,0.581435737,0.7331330413\H ,-1.5223578656,0.2883915588,1.7826869572\H,-1.5365344273,1.6680528469, 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047,0.00000022,0.00000015,-0.00000036,0.00000002,0.00000053,-0.0000007 2,0.,-0.00000029,0.00000038,-0.00000014,-0.00000059,0.00000092,0.00000 163,-0.00000119,-0.00000043\\\@ THE IRISH PIG 'TWAS AN EVENING IN NOVEMBER, AS I VERY WELL REMEMBER I WAS STROLLING DOWN THE STREET IN DRUNKEN PRIDE, BUT MY KNEES WERE ALL A'FLUTTER SO I LANDED IN THE GUTTER, AND A PIG CAME UP AND LAY DOWN BY MY SIDE. YES, I LAY THERE IN THE GUTTER THINKING THOUGHTS I COULD NOT UTTER WHEN A COLLEEN PASSING BY DID SOFTLY SAY, 'YE CAN TELL A MAN THAT BOOZES BY THE COMPANY THAT HE CHOOSES.' - AT THAT, THE PIG GOT UP AND WALKED AWAY! -- THE ECONOMIST, AUGUST 23, 1986 Job cpu time: 0 days 0 hours 27 minutes 45.6 seconds. File lengths (MBytes): RWF= 50 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 21 19:13:50 2013.