Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/69711/Gau-2549.inp -scrdir=/home/scan-user-1/run/69711/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 2550. 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.3661324.cx1b/rwf ----------------------------------------------------- # opt freq ub3lyp/6-31g(d,p) nosymm geom=connectivity ----------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,116=2/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,116=2/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --- CO1 --- Charge = 1 Multiplicity = 1 Symbolic Z-Matrix: C 3.39697 -2.89233 1.30914 H 4.48746 -2.93946 1.31473 H 3.0573 -1.85978 1.26643 H 2.98682 -3.4196 2.17054 C 1.36123 -3.62347 0.05168 H 1.01599 -2.59287 0.0084 H 1.02597 -4.1794 -0.82583 H 1.04012 -4.12187 0.96642 C 3.45873 -4.9971 -0.05503 H 3.08835 -5.46446 -0.96905 H 4.54847 -4.93887 -0.06659 H 3.12148 -5.55835 0.81719 N 2.89367 -3.58523 0.03777 C 3.3562 -2.77507 -1.18339 H 4.45185 -2.78144 -1.16106 H 2.98446 -3.30795 -2.06593 O 2.77017 -1.49278 -0.97948 H 3.00057 -0.86825 -1.71631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0915 estimate D2E/DX2 ! ! R2 R(1,3) 1.0878 estimate D2E/DX2 ! ! R3 R(1,4) 1.0901 estimate D2E/DX2 ! ! R4 R(1,13) 1.5329 estimate D2E/DX2 ! ! R5 R(5,6) 1.0878 estimate D2E/DX2 ! ! R6 R(5,7) 1.0916 estimate D2E/DX2 ! ! R7 R(5,8) 1.0901 estimate D2E/DX2 ! ! R8 R(5,13) 1.533 estimate D2E/DX2 ! ! R9 R(9,10) 1.0914 estimate D2E/DX2 ! ! R10 R(9,11) 1.0914 estimate D2E/DX2 ! ! R11 R(9,12) 1.0906 estimate D2E/DX2 ! ! R12 R(9,13) 1.5236 estimate D2E/DX2 ! ! R13 R(13,14) 1.5367 estimate D2E/DX2 ! ! R14 R(14,15) 1.0959 estimate D2E/DX2 ! ! R15 R(14,16) 1.0959 estimate D2E/DX2 ! ! R16 R(14,17) 1.4245 estimate D2E/DX2 ! ! R17 R(17,18) 0.993 estimate D2E/DX2 ! ! A1 A(2,1,3) 110.6791 estimate D2E/DX2 ! ! A2 A(2,1,4) 110.5475 estimate D2E/DX2 ! ! A3 A(2,1,13) 108.225 estimate D2E/DX2 ! ! A4 A(3,1,4) 111.8801 estimate D2E/DX2 ! ! A5 A(3,1,13) 107.0952 estimate D2E/DX2 ! ! A6 A(4,1,13) 108.2534 estimate D2E/DX2 ! ! A7 A(6,5,7) 110.676 estimate D2E/DX2 ! ! A8 A(6,5,8) 111.9066 estimate D2E/DX2 ! ! A9 A(6,5,13) 107.0541 estimate D2E/DX2 ! ! A10 A(7,5,8) 110.5647 estimate D2E/DX2 ! ! A11 A(7,5,13) 108.2063 estimate D2E/DX2 ! ! A12 A(8,5,13) 108.2696 estimate D2E/DX2 ! ! A13 A(10,9,11) 110.6622 estimate D2E/DX2 ! ! A14 A(10,9,12) 110.1491 estimate D2E/DX2 ! ! A15 A(10,9,13) 108.7835 estimate D2E/DX2 ! ! A16 A(11,9,12) 110.1623 estimate D2E/DX2 ! ! A17 A(11,9,13) 108.7557 estimate D2E/DX2 ! ! A18 A(12,9,13) 108.2691 estimate D2E/DX2 ! ! A19 A(1,13,5) 109.3883 estimate D2E/DX2 ! ! A20 A(1,13,9) 110.342 estimate D2E/DX2 ! ! A21 A(1,13,14) 108.7806 estimate D2E/DX2 ! ! A22 A(5,13,9) 110.3763 estimate D2E/DX2 ! ! A23 A(5,13,14) 108.738 estimate D2E/DX2 ! ! A24 A(9,13,14) 109.1784 estimate D2E/DX2 ! ! A25 A(13,14,15) 106.3596 estimate D2E/DX2 ! ! A26 A(13,14,16) 106.3491 estimate D2E/DX2 ! ! A27 A(13,14,17) 103.7087 estimate D2E/DX2 ! ! A28 A(15,14,16) 110.653 estimate D2E/DX2 ! ! A29 A(15,14,17) 114.432 estimate D2E/DX2 ! ! A30 A(16,14,17) 114.4199 estimate D2E/DX2 ! ! A31 A(14,17,18) 111.3749 estimate D2E/DX2 ! ! D1 D(2,1,13,5) 175.9704 estimate D2E/DX2 ! ! D2 D(2,1,13,9) 54.3599 estimate D2E/DX2 ! ! D3 D(2,1,13,14) -65.3848 estimate D2E/DX2 ! ! D4 D(3,1,13,5) -64.6735 estimate D2E/DX2 ! ! D5 D(3,1,13,9) 173.7159 estimate D2E/DX2 ! ! D6 D(3,1,13,14) 53.9712 estimate D2E/DX2 ! ! D7 D(4,1,13,5) 56.1227 estimate D2E/DX2 ! ! D8 D(4,1,13,9) -65.4879 estimate D2E/DX2 ! ! D9 D(4,1,13,14) 174.7674 estimate D2E/DX2 ! ! D10 D(6,5,13,1) 64.4876 estimate D2E/DX2 ! ! D11 D(6,5,13,9) -173.9226 estimate D2E/DX2 ! ! D12 D(6,5,13,14) -54.1837 estimate D2E/DX2 ! ! D13 D(7,5,13,1) -176.1928 estimate D2E/DX2 ! ! D14 D(7,5,13,9) -54.6029 estimate D2E/DX2 ! ! D15 D(7,5,13,14) 65.136 estimate D2E/DX2 ! ! D16 D(8,5,13,1) -56.3258 estimate D2E/DX2 ! ! D17 D(8,5,13,9) 65.264 estimate D2E/DX2 ! ! D18 D(8,5,13,14) -174.997 estimate D2E/DX2 ! ! D19 D(10,9,13,1) -179.7781 estimate D2E/DX2 ! ! D20 D(10,9,13,5) 59.1987 estimate D2E/DX2 ! ! D21 D(10,9,13,14) -60.274 estimate D2E/DX2 ! ! D22 D(11,9,13,1) -59.1744 estimate D2E/DX2 ! ! D23 D(11,9,13,5) 179.8023 estimate D2E/DX2 ! ! D24 D(11,9,13,14) 60.3297 estimate D2E/DX2 ! ! D25 D(12,9,13,1) 60.5237 estimate D2E/DX2 ! ! D26 D(12,9,13,5) -60.4995 estimate D2E/DX2 ! ! D27 D(12,9,13,14) -179.9721 estimate D2E/DX2 ! ! D28 D(1,13,14,15) 61.5182 estimate D2E/DX2 ! ! D29 D(1,13,14,16) 179.5001 estimate D2E/DX2 ! ! D30 D(1,13,14,17) -59.5001 estimate D2E/DX2 ! ! D31 D(5,13,14,15) -179.4291 estimate D2E/DX2 ! ! D32 D(5,13,14,16) -61.4472 estimate D2E/DX2 ! ! D33 D(5,13,14,17) 59.5525 estimate D2E/DX2 ! ! D34 D(9,13,14,15) -58.9475 estimate D2E/DX2 ! ! D35 D(9,13,14,16) 59.0345 estimate D2E/DX2 ! ! D36 D(9,13,14,17) -179.9658 estimate D2E/DX2 ! ! D37 D(13,14,17,18) 179.999 estimate D2E/DX2 ! ! D38 D(15,14,17,18) 64.5786 estimate D2E/DX2 ! ! D39 D(16,14,17,18) -64.599 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 97 maximum allowed number of steps= 108. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.396971 -2.892331 1.309143 2 1 0 4.487456 -2.939457 1.314727 3 1 0 3.057300 -1.859778 1.266428 4 1 0 2.986817 -3.419598 2.170541 5 6 0 1.361225 -3.623469 0.051681 6 1 0 1.015993 -2.592866 0.008399 7 1 0 1.025971 -4.179404 -0.825829 8 1 0 1.040116 -4.121873 0.966423 9 6 0 3.458729 -4.997095 -0.055033 10 1 0 3.088348 -5.464459 -0.969054 11 1 0 4.548468 -4.938869 -0.066587 12 1 0 3.121483 -5.558349 0.817186 13 7 0 2.893668 -3.585228 0.037773 14 6 0 3.356202 -2.775067 -1.183388 15 1 0 4.451847 -2.781436 -1.161061 16 1 0 2.984464 -3.307950 -2.065931 17 8 0 2.770166 -1.492780 -0.979477 18 1 0 3.000567 -0.868246 -1.716307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091517 0.000000 3 H 1.087827 1.792592 0.000000 4 H 1.090066 1.793006 1.804280 0.000000 5 C 2.502006 3.440418 2.731828 2.678373 0.000000 6 H 2.729592 3.725275 2.507387 3.040147 1.087750 7 H 3.440393 4.254565 3.726191 3.660663 1.091551 8 H 2.680298 3.661090 3.045670 2.394313 1.090078 9 C 2.508948 2.677386 3.427851 2.768461 2.509534 10 H 3.449822 3.680869 4.241706 3.748176 2.722884 11 H 2.721561 2.430926 3.671691 3.122768 3.450041 12 H 2.724989 2.995334 3.726307 2.534553 2.725485 13 N 1.532906 2.141913 2.124511 2.141217 1.532983 14 C 2.495621 2.747242 2.632241 3.435215 2.495018 15 H 2.688302 2.481081 2.947358 3.695015 3.425158 16 H 3.425496 3.718013 3.634161 4.237944 2.686771 17 O 2.754888 3.210192 2.293736 3.698943 2.754676 18 H 3.661612 3.960798 3.143734 4.649427 3.661213 6 7 8 9 10 6 H 0.000000 7 H 1.792523 0.000000 8 H 1.804509 1.793231 0.000000 9 C 3.428017 2.679749 2.767503 0.000000 10 H 3.673706 2.434190 3.121516 1.091350 0.000000 11 H 4.241195 3.682556 3.747416 1.091355 1.795172 12 H 3.725764 2.998693 2.533342 1.090645 1.789013 13 N 2.123984 2.141762 2.141503 1.523573 2.140820 14 C 2.632514 2.744082 3.435088 2.494214 2.711183 15 H 3.634321 3.715282 4.238262 2.668094 3.015727 16 H 2.947723 2.476485 3.692984 2.668679 2.421665 17 O 2.294169 3.206832 3.700234 3.689030 3.984417 18 H 3.144433 3.956734 4.650430 4.474052 4.657388 11 12 13 14 15 11 H 0.000000 12 H 1.789161 0.000000 13 N 2.140467 2.133680 0.000000 14 C 2.711233 3.435702 1.536728 0.000000 15 H 2.421100 3.659860 2.123960 1.095891 0.000000 16 H 3.017181 3.659977 2.123840 1.095918 1.802559 17 O 3.983874 4.458730 2.329890 1.424527 2.126419 18 H 4.656989 5.332005 3.235771 2.011578 2.464713 16 17 18 16 H 0.000000 17 O 2.126299 0.000000 18 H 2.464681 0.992998 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5037071 2.6995930 2.6965046 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 283.7525673083 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 150 RedAO= T NBF= 150 NBsUse= 150 1.00D-06 NBFU= 150 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 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 and R2 ints in memory in canonical form, NReq=130225524. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -289.390343520 A.U. after 12 cycles Convg = 0.7979D-08 -V/T = 2.0104 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.34378 -14.63925 -10.47169 -10.41316 -10.40286 Alpha occ. eigenvalues -- -10.40283 -1.22285 -1.15921 -0.91706 -0.91087 Alpha occ. eigenvalues -- -0.90232 -0.79443 -0.72436 -0.69332 -0.69064 Alpha occ. eigenvalues -- -0.65307 -0.63648 -0.60125 -0.58643 -0.58090 Alpha occ. eigenvalues -- -0.57399 -0.56921 -0.56901 -0.53766 -0.46687 Alpha virt. eigenvalues -- -0.12164 -0.10010 -0.06688 -0.06469 -0.06345 Alpha virt. eigenvalues -- -0.04697 -0.02648 -0.02312 -0.01859 -0.01170 Alpha virt. eigenvalues -- -0.00395 0.00348 0.01584 0.02158 0.04018 Alpha virt. eigenvalues -- 0.04887 0.05357 0.28927 0.29877 0.29995 Alpha virt. eigenvalues -- 0.32056 0.32595 0.36889 0.41769 0.42708 Alpha virt. eigenvalues -- 0.46857 0.51901 0.55284 0.55483 0.57771 Alpha virt. eigenvalues -- 0.62146 0.62182 0.64186 0.66589 0.67310 Alpha virt. eigenvalues -- 0.69015 0.69976 0.71579 0.71586 0.72680 Alpha virt. eigenvalues -- 0.73530 0.74897 0.75341 0.77973 0.78598 Alpha virt. eigenvalues -- 0.86202 0.89605 1.00067 1.04624 1.12836 Alpha virt. eigenvalues -- 1.17092 1.24780 1.26584 1.28876 1.30693 Alpha virt. eigenvalues -- 1.30843 1.40087 1.46054 1.56613 1.60450 Alpha virt. eigenvalues -- 1.61152 1.62474 1.63448 1.65621 1.66716 Alpha virt. eigenvalues -- 1.67587 1.69466 1.74826 1.76047 1.82824 Alpha virt. eigenvalues -- 1.82953 1.84649 1.85925 1.86180 1.87048 Alpha virt. eigenvalues -- 1.90743 1.90955 1.91897 1.92149 1.92293 Alpha virt. eigenvalues -- 1.94595 2.10054 2.12194 2.14968 2.22200 Alpha virt. eigenvalues -- 2.22737 2.23976 2.33428 2.36416 2.39668 Alpha virt. eigenvalues -- 2.42580 2.44479 2.45521 2.45670 2.46671 Alpha virt. eigenvalues -- 2.47777 2.49058 2.51953 2.61648 2.66982 Alpha virt. eigenvalues -- 2.67093 2.69321 2.69838 2.72952 2.73426 Alpha virt. eigenvalues -- 2.74060 2.80478 2.98319 3.04424 3.06282 Alpha virt. eigenvalues -- 3.07149 3.21548 3.21889 3.22066 3.23843 Alpha virt. eigenvalues -- 3.24263 3.25480 3.30293 3.31146 3.83752 Alpha virt. eigenvalues -- 3.98341 4.31588 4.33142 4.33826 4.34080 Beta occ. eigenvalues -- -19.34378 -14.63925 -10.47169 -10.41316 -10.40286 Beta occ. eigenvalues -- -10.40283 -1.22285 -1.15921 -0.91706 -0.91087 Beta occ. eigenvalues -- -0.90232 -0.79443 -0.72436 -0.69332 -0.69064 Beta occ. eigenvalues -- -0.65307 -0.63648 -0.60125 -0.58643 -0.58090 Beta occ. eigenvalues -- -0.57399 -0.56921 -0.56901 -0.53766 -0.46687 Beta virt. eigenvalues -- -0.12164 -0.10010 -0.06688 -0.06469 -0.06345 Beta virt. eigenvalues -- -0.04697 -0.02648 -0.02312 -0.01859 -0.01170 Beta virt. eigenvalues -- -0.00395 0.00348 0.01584 0.02158 0.04018 Beta virt. eigenvalues -- 0.04887 0.05357 0.28927 0.29877 0.29995 Beta virt. eigenvalues -- 0.32056 0.32595 0.36889 0.41769 0.42708 Beta virt. eigenvalues -- 0.46857 0.51901 0.55284 0.55483 0.57771 Beta virt. eigenvalues -- 0.62146 0.62182 0.64186 0.66589 0.67310 Beta virt. eigenvalues -- 0.69015 0.69976 0.71579 0.71586 0.72680 Beta virt. eigenvalues -- 0.73530 0.74897 0.75341 0.77973 0.78598 Beta virt. eigenvalues -- 0.86202 0.89605 1.00067 1.04624 1.12836 Beta virt. eigenvalues -- 1.17092 1.24780 1.26584 1.28876 1.30693 Beta virt. eigenvalues -- 1.30843 1.40087 1.46054 1.56613 1.60450 Beta virt. eigenvalues -- 1.61152 1.62474 1.63448 1.65621 1.66716 Beta virt. eigenvalues -- 1.67587 1.69466 1.74826 1.76047 1.82824 Beta virt. eigenvalues -- 1.82953 1.84649 1.85925 1.86180 1.87048 Beta virt. eigenvalues -- 1.90743 1.90955 1.91897 1.92149 1.92293 Beta virt. eigenvalues -- 1.94595 2.10054 2.12194 2.14968 2.22200 Beta virt. eigenvalues -- 2.22737 2.23976 2.33428 2.36416 2.39668 Beta virt. eigenvalues -- 2.42580 2.44479 2.45521 2.45670 2.46671 Beta virt. eigenvalues -- 2.47777 2.49058 2.51953 2.61648 2.66982 Beta virt. eigenvalues -- 2.67093 2.69321 2.69838 2.72952 2.73426 Beta virt. eigenvalues -- 2.74060 2.80478 2.98319 3.04424 3.06282 Beta virt. eigenvalues -- 3.07149 3.21548 3.21889 3.22066 3.23843 Beta virt. eigenvalues -- 3.24263 3.25480 3.30293 3.31146 3.83752 Beta virt. eigenvalues -- 3.98341 4.31588 4.33142 4.33826 4.34080 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.939299 0.386986 0.389584 0.389643 -0.042966 -0.002061 2 H 0.386986 0.512430 -0.021526 -0.024449 0.003544 0.000015 3 H 0.389584 -0.021526 0.463563 -0.020728 -0.002064 0.002226 4 H 0.389643 -0.024449 -0.020728 0.504465 -0.003436 -0.000379 5 C -0.042966 0.003544 -0.002064 -0.003436 4.939204 0.389626 6 H -0.002061 0.000015 0.002226 -0.000379 0.389626 0.463628 7 H 0.003547 -0.000187 0.000014 0.000064 0.386972 -0.021538 8 H -0.003447 0.000062 -0.000373 0.003356 0.389633 -0.020720 9 C -0.039057 -0.002751 0.003262 -0.002506 -0.039003 0.003264 10 H 0.003693 0.000032 -0.000167 -0.000018 -0.003255 0.000006 11 H -0.003286 0.003342 0.000006 -0.000313 0.003690 -0.000167 12 H -0.002462 -0.000418 0.000009 0.002751 -0.002475 0.000009 13 N 0.225355 -0.029424 -0.028203 -0.028707 0.225304 -0.028237 14 C -0.037357 -0.001936 -0.006567 0.003654 -0.037414 -0.006564 15 H -0.006602 0.003746 -0.000336 -0.000088 0.004463 0.000378 16 H 0.004456 -0.000080 0.000380 -0.000127 -0.006645 -0.000333 17 O -0.007416 -0.000489 0.013743 0.000235 -0.007360 0.013710 18 H 0.000370 -0.000030 -0.000329 -0.000001 0.000369 -0.000328 7 8 9 10 11 12 1 C 0.003547 -0.003447 -0.039057 0.003693 -0.003286 -0.002462 2 H -0.000187 0.000062 -0.002751 0.000032 0.003342 -0.000418 3 H 0.000014 -0.000373 0.003262 -0.000167 0.000006 0.000009 4 H 0.000064 0.003356 -0.002506 -0.000018 -0.000313 0.002751 5 C 0.386972 0.389633 -0.039003 -0.003255 0.003690 -0.002475 6 H -0.021538 -0.020720 0.003264 0.000006 -0.000167 0.000009 7 H 0.512454 -0.024434 -0.002743 0.003324 0.000030 -0.000415 8 H -0.024434 0.504418 -0.002508 -0.000314 -0.000017 0.002761 9 C -0.002743 -0.002508 4.911214 0.388547 0.388559 0.391740 10 H 0.003324 -0.000314 0.388547 0.503771 -0.023783 -0.022840 11 H 0.000030 -0.000017 0.388559 -0.023783 0.503783 -0.022829 12 H -0.000415 0.002761 0.391740 -0.022840 -0.022829 0.492669 13 N -0.029424 -0.028689 0.236697 -0.028631 -0.028651 -0.027688 14 C -0.001947 0.003656 -0.038971 -0.003127 -0.003130 0.003381 15 H -0.000079 -0.000127 -0.000821 -0.000662 0.004196 -0.000112 16 H 0.003776 -0.000088 -0.000829 0.004193 -0.000660 -0.000113 17 O -0.000501 0.000236 0.001974 0.000004 0.000004 -0.000071 18 H -0.000030 -0.000001 -0.000109 -0.000003 -0.000003 0.000003 13 14 15 16 17 18 1 C 0.225355 -0.037357 -0.006602 0.004456 -0.007416 0.000370 2 H -0.029424 -0.001936 0.003746 -0.000080 -0.000489 -0.000030 3 H -0.028203 -0.006567 -0.000336 0.000380 0.013743 -0.000329 4 H -0.028707 0.003654 -0.000088 -0.000127 0.000235 -0.000001 5 C 0.225304 -0.037414 0.004463 -0.006645 -0.007360 0.000369 6 H -0.028237 -0.006564 0.000378 -0.000333 0.013710 -0.000328 7 H -0.029424 -0.001947 -0.000079 0.003776 -0.000501 -0.000030 8 H -0.028689 0.003656 -0.000127 -0.000088 0.000236 -0.000001 9 C 0.236697 -0.038971 -0.000821 -0.000829 0.001974 -0.000109 10 H -0.028631 -0.003127 -0.000662 0.004193 0.000004 -0.000003 11 H -0.028651 -0.003130 0.004196 -0.000660 0.000004 -0.000003 12 H -0.027688 0.003381 -0.000112 -0.000113 -0.000071 0.000003 13 N 6.888841 0.223023 -0.034912 -0.034886 -0.057709 0.004219 14 C 0.223023 4.711156 0.382971 0.382965 0.243110 -0.016580 15 H -0.034912 0.382971 0.566359 -0.045093 -0.032416 -0.001736 16 H -0.034886 0.382965 -0.045093 0.566368 -0.032433 -0.001734 17 O -0.057709 0.243110 -0.032416 -0.032433 8.111196 0.287088 18 H 0.004219 -0.016580 -0.001736 -0.001734 0.287088 0.361616 Mulliken atomic charges: 1 1 C -0.198279 2 H 0.171132 3 H 0.207505 4 H 0.176585 5 C -0.198186 6 H 0.207465 7 H 0.171115 8 H 0.176596 9 C -0.195959 10 H 0.179231 11 H 0.179229 12 H 0.186100 13 N -0.418278 14 C 0.199677 15 H 0.160873 16 H 0.160882 17 O -0.532906 18 H 0.367218 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.356942 5 C 0.356989 9 C 0.348602 13 N -0.418278 14 C 0.521432 17 O -0.165687 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Mulliken atomic spin densities: 1 1 C 0.000000 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 C 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 N 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 H 0.000000 Sum of Mulliken atomic spin densities = 0.00000 Electronic spatial extent (au): = 3942.6597 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 14.6578 Y= -16.6877 Z= -1.3592 Tot= 22.2526 Quadrupole moment (field-independent basis, Debye-Ang): XX= 13.5010 YY= 30.3712 ZZ= -26.9095 XY= -49.5631 XZ= -5.0525 YZ= 0.3643 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.8468 YY= 24.7170 ZZ= -32.5638 XY= -49.5631 XZ= -5.0525 YZ= 0.3643 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -133.9509 YYY= 76.2181 ZZZ= 4.9124 XYY= 91.9880 XXY= -47.2478 XXZ= -13.2947 XZZ= -75.3323 YZZ= 97.7451 YYZ= 4.2209 XYZ= 2.9554 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1322.0754 YYYY= -1418.3275 ZZZZ= -194.9764 XXXY= 432.3826 XXXZ= -23.7544 YYYX= 197.8467 YYYZ= -10.4789 ZZZX= 9.9434 ZZZY= -7.8805 XXYY= -125.6621 XXZZ= -279.1913 YYZZ= -409.2017 XXYZ= 9.2865 YYXZ= 7.0680 ZZXY= 282.7485 N-N= 2.837525673083D+02 E-N=-1.844581614472D+03 KE= 4.296338884053D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00000 0.00000 0.00000 0.00000 2 H(1) 0.00000 0.00000 0.00000 0.00000 3 H(1) 0.00000 0.00000 0.00000 0.00000 4 H(1) 0.00000 0.00000 0.00000 0.00000 5 C(13) 0.00000 0.00000 0.00000 0.00000 6 H(1) 0.00000 0.00000 0.00000 0.00000 7 H(1) 0.00000 0.00000 0.00000 0.00000 8 H(1) 0.00000 0.00000 0.00000 0.00000 9 C(13) 0.00000 0.00000 0.00000 0.00000 10 H(1) 0.00000 0.00000 0.00000 0.00000 11 H(1) 0.00000 0.00000 0.00000 0.00000 12 H(1) 0.00000 0.00000 0.00000 0.00000 13 N(14) 0.00000 0.00000 0.00000 0.00000 14 C(13) 0.00000 0.00000 0.00000 0.00000 15 H(1) 0.00000 0.00000 0.00000 0.00000 16 H(1) 0.00000 0.00000 0.00000 0.00000 17 O(17) 0.00000 0.00000 0.00000 0.00000 18 H(1) 0.00000 0.00000 0.00000 0.00000 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 4 Atom 0.000000 0.000000 0.000000 5 Atom 0.000000 0.000000 0.000000 6 Atom 0.000000 0.000000 0.000000 7 Atom 0.000000 0.000000 0.000000 8 Atom 0.000000 0.000000 0.000000 9 Atom 0.000000 0.000000 0.000000 10 Atom 0.000000 0.000000 0.000000 11 Atom 0.000000 0.000000 0.000000 12 Atom 0.000000 0.000000 0.000000 13 Atom 0.000000 0.000000 0.000000 14 Atom 0.000000 0.000000 0.000000 15 Atom 0.000000 0.000000 0.000000 16 Atom 0.000000 0.000000 0.000000 17 Atom 0.000000 0.000000 0.000000 18 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 4 Atom 0.000000 0.000000 0.000000 5 Atom 0.000000 0.000000 0.000000 6 Atom 0.000000 0.000000 0.000000 7 Atom 0.000000 0.000000 0.000000 8 Atom 0.000000 0.000000 0.000000 9 Atom 0.000000 0.000000 0.000000 10 Atom 0.000000 0.000000 0.000000 11 Atom 0.000000 0.000000 0.000000 12 Atom 0.000000 0.000000 0.000000 13 Atom 0.000000 0.000000 0.000000 14 Atom 0.000000 0.000000 0.000000 15 Atom 0.000000 0.000000 0.000000 16 Atom 0.000000 0.000000 0.000000 17 Atom 0.000000 0.000000 0.000000 18 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 2 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 5 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 6 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 7 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 8 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 9 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 10 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 11 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 12 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 13 N(14) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 14 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 15 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 16 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 17 O(17) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 18 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002628027 -0.005110098 -0.008445366 2 1 -0.000764289 0.000159651 0.000240847 3 1 0.000352932 -0.000526851 0.002326660 4 1 0.000288654 0.000332682 -0.000369150 5 6 0.010211058 -0.000515968 -0.000534089 6 1 -0.001775814 -0.001288013 0.001038034 7 1 -0.000036261 0.000429219 0.000709949 8 1 0.000051290 0.000254635 -0.000513120 9 6 -0.003651822 0.009085612 0.000621005 10 1 0.000415610 0.000089049 0.000632881 11 1 -0.000697509 -0.000322112 -0.000056593 12 1 0.000223917 0.000236901 -0.000508223 13 7 -0.000342850 0.000094089 0.000483698 14 6 -0.012621259 0.012846154 0.012963411 15 1 -0.000398227 0.002410780 -0.000670148 16 1 -0.000469615 0.002391842 -0.000710528 17 8 0.015392311 -0.003956869 -0.022625005 18 1 -0.003550099 -0.016610704 0.015415738 ------------------------------------------------------------------- Cartesian Forces: Max 0.022625005 RMS 0.006261174 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.024414671 RMS 0.004382748 Search for a local minimum. Step number 1 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.01367 Eigenvalues --- 0.04520 0.04758 0.04931 0.05837 0.05915 Eigenvalues --- 0.05943 0.05961 0.05962 0.06064 0.06070 Eigenvalues --- 0.06458 0.09977 0.13143 0.14349 0.14414 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22034 0.28811 0.29150 0.29157 0.30025 Eigenvalues --- 0.34138 0.34141 0.34634 0.34638 0.34657 Eigenvalues --- 0.34657 0.34738 0.34804 0.34805 0.35065 Eigenvalues --- 0.35074 0.41786 0.48941 RFO step: Lambda=-5.37721014D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04797344 RMS(Int)= 0.00132343 Iteration 2 RMS(Cart)= 0.00180506 RMS(Int)= 0.00021444 Iteration 3 RMS(Cart)= 0.00000256 RMS(Int)= 0.00021444 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021444 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06267 -0.00077 0.00000 -0.00219 -0.00219 2.06047 R2 2.05569 -0.00070 0.00000 -0.00197 -0.00197 2.05373 R3 2.05993 -0.00056 0.00000 -0.00158 -0.00158 2.05834 R4 2.89677 -0.00841 0.00000 -0.02832 -0.02832 2.86845 R5 2.05555 -0.00070 0.00000 -0.00197 -0.00197 2.05358 R6 2.06273 -0.00078 0.00000 -0.00220 -0.00220 2.06053 R7 2.05995 -0.00056 0.00000 -0.00159 -0.00159 2.05836 R8 2.89692 -0.00841 0.00000 -0.02834 -0.02834 2.86858 R9 2.06235 -0.00071 0.00000 -0.00202 -0.00202 2.06033 R10 2.06236 -0.00071 0.00000 -0.00202 -0.00202 2.06034 R11 2.06102 -0.00060 0.00000 -0.00170 -0.00170 2.05932 R12 2.87914 -0.00984 0.00000 -0.03220 -0.03220 2.84694 R13 2.90399 -0.00551 0.00000 -0.01878 -0.01878 2.88522 R14 2.07093 -0.00043 0.00000 -0.00123 -0.00123 2.06971 R15 2.07098 -0.00043 0.00000 -0.00125 -0.00125 2.06974 R16 2.69197 -0.02441 0.00000 -0.05769 -0.05769 2.63428 R17 1.87649 -0.02271 0.00000 -0.04590 -0.04590 1.83060 A1 1.93172 -0.00093 0.00000 -0.00123 -0.00132 1.93039 A2 1.92942 -0.00023 0.00000 -0.00487 -0.00488 1.92454 A3 1.88888 0.00004 0.00000 0.00060 0.00055 1.88943 A4 1.95268 -0.00141 0.00000 -0.00938 -0.00936 1.94331 A5 1.86916 0.00322 0.00000 0.02113 0.02109 1.89025 A6 1.88938 -0.00052 0.00000 -0.00520 -0.00520 1.88418 A7 1.93166 -0.00094 0.00000 -0.00118 -0.00128 1.93038 A8 1.95314 -0.00142 0.00000 -0.00950 -0.00948 1.94366 A9 1.86845 0.00324 0.00000 0.02123 0.02120 1.88964 A10 1.92972 -0.00024 0.00000 -0.00491 -0.00493 1.92479 A11 1.88856 0.00005 0.00000 0.00069 0.00064 1.88920 A12 1.88966 -0.00053 0.00000 -0.00526 -0.00526 1.88440 A13 1.93142 -0.00032 0.00000 -0.00182 -0.00182 1.92960 A14 1.92246 -0.00017 0.00000 -0.00112 -0.00112 1.92135 A15 1.89863 0.00033 0.00000 0.00204 0.00204 1.90067 A16 1.92270 -0.00018 0.00000 -0.00111 -0.00111 1.92158 A17 1.89815 0.00035 0.00000 0.00213 0.00213 1.90027 A18 1.88965 0.00001 0.00000 0.00001 0.00001 1.88967 A19 1.90919 -0.00033 0.00000 0.00459 0.00403 1.91321 A20 1.92583 -0.00046 0.00000 -0.01456 -0.01447 1.91137 A21 1.89858 0.00145 0.00000 0.02143 0.02112 1.91970 A22 1.92643 -0.00048 0.00000 -0.01467 -0.01458 1.91185 A23 1.89784 0.00146 0.00000 0.02156 0.02125 1.91909 A24 1.90552 -0.00158 0.00000 -0.01732 -0.01709 1.88843 A25 1.85633 -0.00103 0.00000 0.00770 0.00791 1.86424 A26 1.85614 -0.00102 0.00000 0.00776 0.00798 1.86412 A27 1.81006 0.01113 0.00000 0.05272 0.05267 1.86273 A28 1.93126 0.00093 0.00000 -0.00346 -0.00405 1.92721 A29 1.99721 -0.00440 0.00000 -0.02736 -0.02811 1.96911 A30 1.99700 -0.00439 0.00000 -0.02727 -0.02803 1.96898 A31 1.94386 -0.00606 0.00000 -0.03663 -0.03663 1.90723 D1 3.07126 -0.00138 0.00000 -0.00099 -0.00102 3.07025 D2 0.94876 -0.00028 0.00000 0.02361 0.02356 0.97232 D3 -1.14118 0.00105 0.00000 0.04030 0.04032 -1.10086 D4 -1.12877 -0.00069 0.00000 0.00951 0.00954 -1.11922 D5 3.03192 0.00042 0.00000 0.03412 0.03412 3.06603 D6 0.94198 0.00174 0.00000 0.05081 0.05088 0.99285 D7 0.97953 -0.00083 0.00000 0.00745 0.00744 0.98697 D8 -1.14298 0.00027 0.00000 0.03206 0.03202 -1.11096 D9 3.05027 0.00160 0.00000 0.04875 0.04877 3.09904 D10 1.12552 0.00067 0.00000 -0.01013 -0.01016 1.11536 D11 -3.03552 -0.00042 0.00000 -0.03467 -0.03467 -3.07019 D12 -0.94568 -0.00174 0.00000 -0.05133 -0.05140 -0.99709 D13 -3.07514 0.00138 0.00000 0.00051 0.00054 -3.07460 D14 -0.95300 0.00028 0.00000 -0.02403 -0.02397 -0.97697 D15 1.13684 -0.00104 0.00000 -0.04069 -0.04070 1.09614 D16 -0.98307 0.00082 0.00000 -0.00796 -0.00795 -0.99102 D17 1.13907 -0.00027 0.00000 -0.03251 -0.03246 1.10661 D18 -3.05427 -0.00159 0.00000 -0.04916 -0.04919 -3.10347 D19 -3.13772 -0.00052 0.00000 -0.00670 -0.00673 3.13873 D20 1.03321 0.00051 0.00000 0.00673 0.00676 1.03997 D21 -1.05198 -0.00001 0.00000 -0.00003 -0.00003 -1.05201 D22 -1.03279 -0.00050 0.00000 -0.00643 -0.00646 -1.03924 D23 3.13814 0.00053 0.00000 0.00701 0.00704 -3.13800 D24 1.05295 0.00001 0.00000 0.00025 0.00025 1.05320 D25 1.05634 -0.00051 0.00000 -0.00654 -0.00657 1.04977 D26 -1.05592 0.00052 0.00000 0.00690 0.00693 -1.04899 D27 -3.14111 0.00000 0.00000 0.00014 0.00014 -3.14097 D28 1.07370 -0.00068 0.00000 -0.01671 -0.01670 1.05699 D29 3.13287 -0.00060 0.00000 -0.01315 -0.01350 3.11937 D30 -1.03847 -0.00064 0.00000 -0.01488 -0.01505 -1.05352 D31 -3.13163 0.00061 0.00000 0.01363 0.01398 -3.11765 D32 -1.07246 0.00068 0.00000 0.01720 0.01719 -1.05527 D33 1.03939 0.00065 0.00000 0.01547 0.01564 1.05503 D34 -1.02883 -0.00004 0.00000 -0.00156 -0.00138 -1.03021 D35 1.03035 0.00003 0.00000 0.00200 0.00182 1.03217 D36 -3.14100 0.00000 0.00000 0.00027 0.00027 -3.14072 D37 3.14158 0.00000 0.00000 0.00004 0.00004 -3.14157 D38 1.12711 -0.00352 0.00000 -0.02854 -0.02769 1.09942 D39 -1.12746 0.00352 0.00000 0.02873 0.02789 -1.09958 Item Value Threshold Converged? Maximum Force 0.024415 0.000450 NO RMS Force 0.004383 0.000300 NO Maximum Displacement 0.163212 0.001800 NO RMS Displacement 0.047333 0.001200 NO Predicted change in Energy=-2.793567D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.384149 -2.905328 1.316590 2 1 0 4.474101 -2.933844 1.308409 3 1 0 3.028567 -1.878502 1.333704 4 1 0 2.998199 -3.472664 2.162515 5 6 0 1.365460 -3.630577 0.069755 6 1 0 0.978945 -2.614929 0.071293 7 1 0 1.032609 -4.166437 -0.819628 8 1 0 1.068479 -4.169510 0.968525 9 6 0 3.446815 -4.955306 -0.060027 10 1 0 3.077604 -5.418824 -0.975204 11 1 0 4.535298 -4.894184 -0.074002 12 1 0 3.114821 -5.524410 0.807987 13 7 0 2.881706 -3.562653 0.043973 14 6 0 3.347048 -2.767083 -1.173245 15 1 0 4.442126 -2.771542 -1.154882 16 1 0 2.977518 -3.296674 -2.057874 17 8 0 2.809358 -1.487306 -1.045581 18 1 0 3.082987 -0.948480 -1.802675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090356 0.000000 3 H 1.086785 1.789960 0.000000 4 H 1.089228 1.788327 1.796999 0.000000 5 C 2.481066 3.418091 2.726400 2.659026 0.000000 6 H 2.723986 3.721327 2.517331 3.030891 1.086709 7 H 3.418124 4.229858 3.722276 3.638412 1.090384 8 H 2.661135 3.638771 3.037108 2.373821 1.089236 9 C 2.470104 2.648441 3.403548 2.709092 2.470584 10 H 3.415254 3.652426 4.226978 3.693119 2.687230 11 H 2.685971 2.399529 3.653247 3.063560 3.415441 12 H 2.681568 2.968012 3.684625 2.461302 2.681762 13 N 1.517919 2.128361 2.126343 2.123650 1.517986 14 C 2.493946 2.730689 2.678768 3.427365 2.493463 15 H 2.691726 2.468839 2.998121 3.685325 3.421045 16 H 3.421332 3.701793 3.676496 4.224108 2.690172 17 O 2.814432 3.225696 2.421174 3.777458 2.814680 18 H 3.694559 3.944073 3.271815 4.701215 3.694528 6 7 8 9 10 6 H 0.000000 7 H 1.789915 0.000000 8 H 1.797154 1.788515 0.000000 9 C 3.403673 2.650981 2.707744 0.000000 10 H 3.655318 2.403058 3.061936 1.090282 0.000000 11 H 4.226553 3.654368 3.691998 1.090287 1.792284 12 H 3.683715 2.971335 2.459480 1.089747 1.786702 13 N 2.125894 2.128268 2.123880 1.506535 2.126610 14 C 2.679540 2.727611 3.427222 2.457137 2.672742 15 H 3.677180 3.699045 4.224295 2.637835 2.983673 16 H 2.998737 2.464227 3.683119 2.638691 2.384473 17 O 2.422675 3.222675 3.779088 3.661242 3.941287 18 H 3.273500 3.940264 4.702428 4.384500 4.546285 11 12 13 14 15 11 H 0.000000 12 H 1.786853 0.000000 13 N 2.126325 2.118148 0.000000 14 C 2.672981 3.403242 1.526791 0.000000 15 H 2.383819 3.632200 2.120853 1.095242 0.000000 16 H 2.985710 3.632467 2.120775 1.095257 1.798954 17 O 3.940768 4.452778 2.345086 1.394001 2.080179 18 H 4.545998 5.268368 3.206949 1.942480 2.364413 16 17 18 16 H 0.000000 17 O 2.080103 0.000000 18 H 2.364374 0.968709 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5486766 2.7090667 2.6998043 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 285.1671586622 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 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 and R2 ints in memory in canonical form, NReq=130225524. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -289.392908512 A.U. after 11 cycles Convg = 0.5247D-08 -V/T = 2.0097 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000707538 -0.001413407 -0.004345970 2 1 0.000032985 0.000663539 0.000469456 3 1 -0.000217464 0.000710172 0.000632714 4 1 0.000166100 0.000454789 0.000613370 5 6 0.004579705 0.000408190 -0.001178628 6 1 -0.000860837 0.000522043 0.000279715 7 1 -0.000722454 0.000396787 0.000024327 8 1 -0.000796318 0.000159529 0.000038522 9 6 -0.000594115 0.001431712 0.000118606 10 1 0.000437994 -0.000664045 0.000147194 11 1 0.000053806 -0.000811876 -0.000102269 12 1 0.000389107 -0.000660523 -0.000229138 13 7 -0.000060919 0.001584190 -0.000924131 14 6 -0.003351904 0.005003976 0.002544909 15 1 0.001127442 -0.001925343 0.000432649 16 1 0.000199420 -0.002258713 -0.000143089 17 8 0.001283546 -0.004152843 0.000396542 18 1 -0.000958556 0.000551822 0.001225220 ------------------------------------------------------------------- Cartesian Forces: Max 0.005003976 RMS 0.001558597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005520075 RMS 0.001191969 Search for a local minimum. Step number 2 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.56D-03 DEPred=-2.79D-03 R= 9.18D-01 SS= 1.41D+00 RLast= 1.99D-01 DXNew= 5.0454D-01 5.9674D-01 Trust test= 9.18D-01 RLast= 1.99D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.00232 0.01367 Eigenvalues --- 0.04734 0.04877 0.04963 0.05573 0.05816 Eigenvalues --- 0.05906 0.05925 0.05932 0.05982 0.06009 Eigenvalues --- 0.06296 0.11081 0.13425 0.14276 0.14532 Eigenvalues --- 0.15362 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16609 Eigenvalues --- 0.24593 0.25308 0.29153 0.29224 0.30945 Eigenvalues --- 0.34139 0.34192 0.34635 0.34641 0.34657 Eigenvalues --- 0.34662 0.34740 0.34804 0.34815 0.35069 Eigenvalues --- 0.35127 0.39554 0.48562 RFO step: Lambda=-6.72946937D-04 EMin= 2.29981845D-03 Quartic linear search produced a step of -0.05089. Iteration 1 RMS(Cart)= 0.02444578 RMS(Int)= 0.00033473 Iteration 2 RMS(Cart)= 0.00036292 RMS(Int)= 0.00003017 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00003017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06047 0.00001 0.00011 -0.00032 -0.00021 2.06026 R2 2.05373 0.00075 0.00010 0.00171 0.00181 2.05554 R3 2.05834 0.00018 0.00008 0.00023 0.00031 2.05865 R4 2.86845 -0.00227 0.00144 -0.01194 -0.01050 2.85795 R5 2.05358 0.00079 0.00010 0.00182 0.00192 2.05550 R6 2.06053 0.00001 0.00011 -0.00034 -0.00023 2.06030 R7 2.05836 0.00017 0.00008 0.00021 0.00029 2.05864 R8 2.86858 -0.00228 0.00144 -0.01199 -0.01055 2.85803 R9 2.06033 0.00001 0.00010 -0.00030 -0.00020 2.06013 R10 2.06034 0.00001 0.00010 -0.00030 -0.00020 2.06015 R11 2.05932 0.00004 0.00009 -0.00016 -0.00007 2.05925 R12 2.84694 0.00076 0.00164 -0.00283 -0.00119 2.84575 R13 2.88522 -0.00552 0.00096 -0.02116 -0.02020 2.86502 R14 2.06971 0.00114 0.00006 0.00296 0.00302 2.07273 R15 2.06974 0.00114 0.00006 0.00296 0.00302 2.07276 R16 2.63428 -0.00328 0.00294 -0.01678 -0.01384 2.62044 R17 1.83060 -0.00092 0.00234 -0.00922 -0.00688 1.82372 A1 1.93039 -0.00069 0.00007 -0.00471 -0.00466 1.92574 A2 1.92454 -0.00060 0.00025 -0.00263 -0.00240 1.92213 A3 1.88943 0.00088 -0.00003 0.00590 0.00585 1.89528 A4 1.94331 -0.00079 0.00048 -0.00748 -0.00701 1.93630 A5 1.89025 0.00044 -0.00107 0.00521 0.00413 1.89438 A6 1.88418 0.00088 0.00026 0.00451 0.00476 1.88894 A7 1.93038 -0.00073 0.00007 -0.00490 -0.00485 1.92553 A8 1.94366 -0.00085 0.00048 -0.00787 -0.00739 1.93627 A9 1.88964 0.00053 -0.00108 0.00578 0.00469 1.89433 A10 1.92479 -0.00062 0.00025 -0.00272 -0.00249 1.92230 A11 1.88920 0.00089 -0.00003 0.00596 0.00591 1.89511 A12 1.88440 0.00089 0.00027 0.00458 0.00483 1.88924 A13 1.92960 -0.00087 0.00009 -0.00560 -0.00552 1.92407 A14 1.92135 -0.00081 0.00006 -0.00487 -0.00483 1.91652 A15 1.90067 0.00085 -0.00010 0.00531 0.00519 1.90586 A16 1.92158 -0.00082 0.00006 -0.00491 -0.00487 1.91671 A17 1.90027 0.00086 -0.00011 0.00540 0.00527 1.90555 A18 1.88967 0.00086 0.00000 0.00515 0.00513 1.89480 A19 1.91321 0.00020 -0.00021 -0.00062 -0.00090 1.91232 A20 1.91137 0.00030 0.00074 0.00618 0.00691 1.91828 A21 1.91970 -0.00070 -0.00107 -0.00772 -0.00882 1.91088 A22 1.91185 0.00029 0.00074 0.00612 0.00686 1.91872 A23 1.91909 -0.00067 -0.00108 -0.00740 -0.00851 1.91058 A24 1.88843 0.00058 0.00087 0.00359 0.00449 1.89293 A25 1.86424 -0.00019 -0.00040 -0.00729 -0.00767 1.85657 A26 1.86412 -0.00020 -0.00041 -0.00722 -0.00761 1.85652 A27 1.86273 -0.00472 -0.00268 -0.01216 -0.01481 1.84792 A28 1.92721 -0.00044 0.00021 -0.00235 -0.00229 1.92492 A29 1.96911 0.00252 0.00143 0.01297 0.01432 1.98343 A30 1.96898 0.00254 0.00143 0.01322 0.01456 1.98354 A31 1.90723 0.00251 0.00186 0.00880 0.01066 1.91789 D1 3.07025 0.00082 0.00005 0.05161 0.05167 3.12191 D2 0.97232 0.00016 -0.00120 0.04065 0.03945 1.01177 D3 -1.10086 -0.00032 -0.00205 0.03715 0.03510 -1.06576 D4 -1.11922 0.00075 -0.00049 0.05231 0.05183 -1.06740 D5 3.06603 0.00009 -0.00174 0.04135 0.03961 3.10564 D6 0.99285 -0.00039 -0.00259 0.03785 0.03527 1.02812 D7 0.98697 0.00056 -0.00038 0.04892 0.04854 1.03551 D8 -1.11096 -0.00011 -0.00163 0.03796 0.03632 -1.07464 D9 3.09904 -0.00058 -0.00248 0.03446 0.03198 3.13102 D10 1.11536 -0.00075 0.00052 -0.04888 -0.04837 1.06699 D11 -3.07019 -0.00008 0.00176 -0.03789 -0.03612 -3.10631 D12 -0.99709 0.00040 0.00262 -0.03423 -0.03162 -1.02871 D13 -3.07460 -0.00082 -0.00003 -0.04806 -0.04809 -3.12269 D14 -0.97697 -0.00014 0.00122 -0.03706 -0.03584 -1.01281 D15 1.09614 0.00034 0.00207 -0.03341 -0.03134 1.06479 D16 -0.99102 -0.00056 0.00040 -0.04540 -0.04499 -1.03601 D17 1.10661 0.00012 0.00165 -0.03440 -0.03274 1.07387 D18 -3.10347 0.00060 0.00250 -0.03075 -0.02824 -3.13171 D19 3.13873 0.00032 0.00034 0.00223 0.00257 3.14130 D20 1.03997 -0.00029 -0.00034 -0.00461 -0.00496 1.03501 D21 -1.05201 0.00000 0.00000 -0.00137 -0.00137 -1.05338 D22 -1.03924 0.00029 0.00033 0.00184 0.00217 -1.03707 D23 -3.13800 -0.00032 -0.00036 -0.00500 -0.00536 3.13982 D24 1.05320 -0.00003 -0.00001 -0.00175 -0.00177 1.05143 D25 1.04977 0.00031 0.00033 0.00203 0.00237 1.05214 D26 -1.04899 -0.00031 -0.00035 -0.00481 -0.00516 -1.05415 D27 -3.14097 -0.00001 -0.00001 -0.00156 -0.00157 3.14064 D28 1.05699 0.00066 0.00085 0.01192 0.01276 1.06975 D29 3.11937 -0.00004 0.00069 0.00188 0.00255 3.12192 D30 -1.05352 0.00032 0.00077 0.00707 0.00781 -1.04571 D31 -3.11765 0.00004 -0.00071 0.00148 0.00079 -3.11686 D32 -1.05527 -0.00066 -0.00087 -0.00856 -0.00942 -1.06468 D33 1.05503 -0.00030 -0.00080 -0.00337 -0.00415 1.05087 D34 -1.03021 0.00035 0.00007 0.00676 0.00683 -1.02338 D35 1.03217 -0.00035 -0.00009 -0.00328 -0.00337 1.02880 D36 -3.14072 0.00001 -0.00001 0.00190 0.00189 -3.13883 D37 -3.14157 0.00000 0.00000 0.00022 0.00022 -3.14135 D38 1.09942 0.00180 0.00141 0.00954 0.01107 1.11049 D39 -1.09958 -0.00178 -0.00142 -0.00888 -0.01042 -1.10999 Item Value Threshold Converged? Maximum Force 0.005520 0.000450 NO RMS Force 0.001192 0.000300 NO Maximum Displacement 0.092786 0.001800 NO RMS Displacement 0.024463 0.001200 NO Predicted change in Energy=-3.525780D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.383752 -2.896493 1.301620 2 1 0 4.473735 -2.884744 1.280867 3 1 0 2.995244 -1.880918 1.330888 4 1 0 3.031225 -3.473020 2.156089 5 6 0 1.373322 -3.619255 0.059636 6 1 0 0.991914 -2.601161 0.093665 7 1 0 1.032006 -4.121451 -0.845888 8 1 0 1.062745 -4.180988 0.939842 9 6 0 3.446244 -4.960035 -0.056312 10 1 0 3.079291 -5.431647 -0.968130 11 1 0 4.535055 -4.907309 -0.070812 12 1 0 3.115408 -5.528628 0.812432 13 7 0 2.884674 -3.566131 0.040769 14 6 0 3.347479 -2.776932 -1.168171 15 1 0 4.443993 -2.792262 -1.146165 16 1 0 2.977165 -3.315359 -2.049113 17 8 0 2.806048 -1.508583 -1.023223 18 1 0 3.066491 -0.953339 -1.768362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090244 0.000000 3 H 1.087744 1.787765 0.000000 4 H 1.089392 1.786873 1.793611 0.000000 5 C 2.471181 3.412253 2.696021 2.676778 0.000000 6 H 2.695786 3.689573 2.462276 3.028617 1.087725 7 H 3.412187 4.230606 3.689532 3.664588 1.090262 8 H 2.677291 3.664888 3.029488 2.419791 1.089388 9 C 2.471050 2.674064 3.407152 2.697809 2.471465 10 H 3.416353 3.672761 4.230866 3.687719 2.692842 11 H 2.693037 2.433426 3.673530 3.045944 3.416527 12 H 2.690623 3.009088 3.686330 2.457240 2.692076 13 N 1.512362 2.127733 2.125224 2.122434 1.512402 14 C 2.472949 2.697752 2.678098 3.411050 2.472714 15 H 2.669574 2.428976 3.010849 3.655712 3.401013 16 H 3.401201 3.676128 3.671832 4.208503 2.666737 17 O 2.768561 3.159720 2.390872 3.744028 2.771322 18 H 3.647093 3.874075 3.235866 4.663834 3.649041 6 7 8 9 10 6 H 0.000000 7 H 1.787638 0.000000 8 H 1.793568 1.786987 0.000000 9 C 3.407421 2.674920 2.698205 0.000000 10 H 3.673718 2.433708 3.044826 1.090176 0.000000 11 H 4.230747 3.672828 3.688618 1.090183 1.788675 12 H 3.687265 3.011767 2.458820 1.089710 1.783567 13 N 2.125207 2.127656 2.122689 1.505906 2.129766 14 C 2.678025 2.696852 3.411027 2.451922 2.675716 15 H 3.672949 3.674039 4.208661 2.623456 2.976653 16 H 3.007125 2.425114 3.653515 2.626071 2.378578 17 O 2.394212 3.163187 3.746263 3.641056 3.932955 18 H 3.238261 3.876470 4.665521 4.373664 4.549261 11 12 13 14 15 11 H 0.000000 12 H 1.783691 0.000000 13 N 2.129546 2.121343 0.000000 14 C 2.674517 3.398305 1.516101 0.000000 15 H 2.374468 3.617864 2.106932 1.096842 0.000000 16 H 2.979094 3.620237 2.106905 1.096856 1.800146 17 O 3.930381 4.430136 2.317707 1.386675 2.084661 18 H 4.546673 5.253205 3.183190 1.940277 2.380394 16 17 18 16 H 0.000000 17 O 2.084747 0.000000 18 H 2.380323 0.965069 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5779374 2.7469684 2.7384274 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 286.3812201761 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 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 and R2 ints in memory in canonical form, NReq=130225524. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -289.393168775 A.U. after 10 cycles Convg = 0.6086D-08 -V/T = 2.0095 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000308883 -0.000598459 0.000065144 2 1 0.000171585 0.000099655 0.000156997 3 1 0.000164049 -0.000133805 0.000127122 4 1 0.000014750 0.000030313 0.000394690 5 6 0.000358917 -0.000378033 0.000403975 6 1 -0.000072677 -0.000189327 -0.000020838 7 1 -0.000211708 -0.000079339 -0.000073340 8 1 -0.000344752 -0.000078894 0.000183918 9 6 -0.000306145 -0.000141474 0.000549622 10 1 -0.000109010 -0.000020469 -0.000168888 11 1 0.000179155 0.000095480 0.000018362 12 1 -0.000005482 -0.000113081 0.000053479 13 7 -0.000307499 -0.000467415 0.000708064 14 6 -0.000436950 0.000455520 0.000475297 15 1 0.000409861 -0.000191630 -0.000758319 16 1 0.000578103 -0.000127377 -0.000658919 17 8 0.000080827 -0.000502998 0.000157677 18 1 0.000145859 0.002341333 -0.001614044 ------------------------------------------------------------------- Cartesian Forces: Max 0.002341333 RMS 0.000497051 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003177809 RMS 0.000602387 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 Update second derivatives using D2CorX and points 1 2 3 DE= -2.60D-04 DEPred=-3.53D-04 R= 7.38D-01 SS= 1.41D+00 RLast= 1.79D-01 DXNew= 8.4853D-01 5.3678D-01 Trust test= 7.38D-01 RLast= 1.79D-01 DXMaxT set to 5.37D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.00238 0.01367 Eigenvalues --- 0.04689 0.04846 0.05225 0.05682 0.05760 Eigenvalues --- 0.05850 0.05856 0.05885 0.05922 0.05943 Eigenvalues --- 0.06153 0.11336 0.13339 0.13917 0.14297 Eigenvalues --- 0.14536 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16093 0.16423 Eigenvalues --- 0.24537 0.27625 0.29153 0.30059 0.33983 Eigenvalues --- 0.34139 0.34351 0.34636 0.34644 0.34657 Eigenvalues --- 0.34695 0.34741 0.34804 0.34847 0.35069 Eigenvalues --- 0.36293 0.40262 0.50594 RFO step: Lambda=-7.39506692D-05 EMin= 2.29694181D-03 Quartic linear search produced a step of -0.19655. Iteration 1 RMS(Cart)= 0.00584620 RMS(Int)= 0.00001342 Iteration 2 RMS(Cart)= 0.00001330 RMS(Int)= 0.00000744 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000744 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06026 0.00017 0.00004 0.00035 0.00039 2.06065 R2 2.05554 -0.00018 -0.00036 0.00014 -0.00022 2.05532 R3 2.05865 0.00029 -0.00006 0.00075 0.00069 2.05934 R4 2.85795 0.00037 0.00206 -0.00170 0.00036 2.85831 R5 2.05550 -0.00015 -0.00038 0.00023 -0.00015 2.05536 R6 2.06030 0.00016 0.00005 0.00033 0.00037 2.06067 R7 2.05864 0.00029 -0.00006 0.00075 0.00069 2.05933 R8 2.85803 0.00030 0.00207 -0.00189 0.00018 2.85821 R9 2.06013 0.00019 0.00004 0.00038 0.00042 2.06056 R10 2.06015 0.00018 0.00004 0.00038 0.00042 2.06057 R11 2.05925 0.00010 0.00001 0.00023 0.00024 2.05950 R12 2.84575 0.00005 0.00023 0.00014 0.00037 2.84612 R13 2.86502 0.00318 0.00397 0.00304 0.00701 2.87202 R14 2.07273 0.00040 -0.00059 0.00178 0.00119 2.07392 R15 2.07276 0.00040 -0.00059 0.00178 0.00119 2.07395 R16 2.62044 0.00144 0.00272 -0.00062 0.00210 2.62253 R17 1.82372 0.00263 0.00135 0.00274 0.00409 1.82781 A1 1.92574 -0.00019 0.00092 -0.00251 -0.00159 1.92414 A2 1.92213 -0.00023 0.00047 -0.00156 -0.00109 1.92104 A3 1.89528 0.00018 -0.00115 0.00253 0.00138 1.89666 A4 1.93630 -0.00022 0.00138 -0.00292 -0.00155 1.93476 A5 1.89438 0.00014 -0.00081 0.00155 0.00074 1.89512 A6 1.88894 0.00034 -0.00093 0.00320 0.00227 1.89120 A7 1.92553 -0.00015 0.00095 -0.00228 -0.00133 1.92421 A8 1.93627 -0.00022 0.00145 -0.00308 -0.00163 1.93463 A9 1.89433 0.00010 -0.00092 0.00150 0.00058 1.89491 A10 1.92230 -0.00022 0.00049 -0.00158 -0.00109 1.92121 A11 1.89511 0.00017 -0.00116 0.00252 0.00136 1.89648 A12 1.88924 0.00035 -0.00095 0.00321 0.00226 1.89150 A13 1.92407 0.00009 0.00109 -0.00131 -0.00022 1.92386 A14 1.91652 0.00000 0.00095 -0.00129 -0.00034 1.91618 A15 1.90586 -0.00011 -0.00102 0.00086 -0.00016 1.90570 A16 1.91671 0.00001 0.00096 -0.00125 -0.00029 1.91642 A17 1.90555 -0.00013 -0.00104 0.00079 -0.00024 1.90531 A18 1.89480 0.00015 -0.00101 0.00227 0.00127 1.89607 A19 1.91232 -0.00007 0.00018 -0.00095 -0.00077 1.91155 A20 1.91828 -0.00021 -0.00136 -0.00156 -0.00293 1.91535 A21 1.91088 0.00026 0.00173 0.00128 0.00303 1.91391 A22 1.91872 -0.00020 -0.00135 -0.00161 -0.00297 1.91575 A23 1.91058 0.00024 0.00167 0.00123 0.00291 1.91349 A24 1.89293 -0.00002 -0.00088 0.00165 0.00077 1.89370 A25 1.85657 -0.00006 0.00151 -0.00090 0.00060 1.85716 A26 1.85652 -0.00007 0.00149 -0.00097 0.00051 1.85703 A27 1.84792 0.00182 0.00291 0.00323 0.00613 1.85404 A28 1.92492 -0.00044 0.00045 -0.00779 -0.00731 1.91761 A29 1.98343 -0.00053 -0.00282 0.00328 0.00048 1.98391 A30 1.98354 -0.00054 -0.00286 0.00317 0.00032 1.98386 A31 1.91789 0.00198 -0.00210 0.01309 0.01099 1.92888 D1 3.12191 -0.00026 -0.01016 0.01249 0.00234 3.12425 D2 1.01177 0.00016 -0.00775 0.01607 0.00832 1.02008 D3 -1.06576 0.00015 -0.00690 0.01421 0.00731 -1.05845 D4 -1.06740 -0.00031 -0.01019 0.01184 0.00166 -1.06574 D5 3.10564 0.00012 -0.00779 0.01543 0.00764 3.11328 D6 1.02812 0.00011 -0.00693 0.01356 0.00663 1.03474 D7 1.03551 -0.00029 -0.00954 0.01109 0.00155 1.03706 D8 -1.07464 0.00013 -0.00714 0.01467 0.00753 -1.06711 D9 3.13102 0.00012 -0.00629 0.01281 0.00652 3.13754 D10 1.06699 0.00031 0.00951 -0.00690 0.00261 1.06960 D11 -3.10631 -0.00012 0.00710 -0.01045 -0.00335 -3.10966 D12 -1.02871 -0.00011 0.00622 -0.00865 -0.00243 -1.03114 D13 -3.12269 0.00028 0.00945 -0.00731 0.00214 -3.12055 D14 -1.01281 -0.00014 0.00704 -0.01086 -0.00382 -1.01663 D15 1.06479 -0.00014 0.00616 -0.00906 -0.00290 1.06190 D16 -1.03601 0.00031 0.00884 -0.00593 0.00291 -1.03310 D17 1.07387 -0.00012 0.00644 -0.00948 -0.00305 1.07082 D18 -3.13171 -0.00011 0.00555 -0.00768 -0.00213 -3.13384 D19 3.14130 -0.00016 -0.00051 -0.00079 -0.00130 3.14001 D20 1.03501 0.00019 0.00097 0.00241 0.00338 1.03839 D21 -1.05338 0.00003 0.00027 0.00085 0.00112 -1.05226 D22 -1.03707 -0.00019 -0.00043 -0.00138 -0.00180 -1.03888 D23 3.13982 0.00016 0.00105 0.00182 0.00287 -3.14049 D24 1.05143 -0.00001 0.00035 0.00027 0.00062 1.05205 D25 1.05214 -0.00017 -0.00047 -0.00108 -0.00154 1.05060 D26 -1.05415 0.00017 0.00101 0.00212 0.00313 -1.05102 D27 3.14064 0.00001 0.00031 0.00056 0.00087 3.14152 D28 1.06975 0.00017 -0.00251 0.00425 0.00175 1.07149 D29 3.12192 -0.00040 -0.00050 -0.00561 -0.00611 3.11581 D30 -1.04571 -0.00012 -0.00154 -0.00077 -0.00230 -1.04800 D31 -3.11686 0.00040 -0.00016 0.00463 0.00447 -3.11239 D32 -1.06468 -0.00017 0.00185 -0.00524 -0.00339 -1.06807 D33 1.05087 0.00010 0.00082 -0.00039 0.00043 1.05130 D34 -1.02338 0.00028 -0.00134 0.00439 0.00305 -1.02033 D35 1.02880 -0.00029 0.00066 -0.00547 -0.00481 1.02399 D36 -3.13883 -0.00001 -0.00037 -0.00062 -0.00099 -3.13983 D37 -3.14135 0.00001 -0.00004 0.00052 0.00047 -3.14087 D38 1.11049 -0.00078 -0.00218 -0.00218 -0.00439 1.10610 D39 -1.10999 0.00079 0.00205 0.00306 0.00514 -1.10485 Item Value Threshold Converged? Maximum Force 0.003178 0.000450 NO RMS Force 0.000602 0.000300 NO Maximum Displacement 0.021673 0.001800 NO RMS Displacement 0.005842 0.001200 NO Predicted change in Energy=-5.348270D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.383046 -2.899268 1.304272 2 1 0 4.473144 -2.881927 1.282636 3 1 0 2.991137 -1.885325 1.339820 4 1 0 3.035183 -3.479791 2.158412 5 6 0 1.372891 -3.621205 0.062238 6 1 0 0.988812 -2.604278 0.098554 7 1 0 1.029647 -4.122150 -0.843487 8 1 0 1.062498 -4.184622 0.941884 9 6 0 3.444564 -4.959531 -0.054643 10 1 0 3.078255 -5.431197 -0.966960 11 1 0 4.533647 -4.907604 -0.068146 12 1 0 3.112788 -5.528446 0.813695 13 7 0 2.884188 -3.564832 0.040951 14 6 0 3.348730 -2.774324 -1.171119 15 1 0 4.445868 -2.792588 -1.151245 16 1 0 2.982543 -3.315448 -2.052916 17 8 0 2.810117 -1.502643 -1.034483 18 1 0 3.068734 -0.943075 -1.779830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090450 0.000000 3 H 1.087629 1.786849 0.000000 4 H 1.089758 1.786660 1.792862 0.000000 5 C 2.470742 3.412839 2.695220 2.679022 0.000000 6 H 2.696875 3.690489 2.463116 3.032684 1.087647 7 H 3.412740 4.232756 3.690211 3.666905 1.090459 8 H 2.677388 3.666829 3.027337 2.422440 1.089752 9 C 2.468830 2.676328 3.406005 2.693480 2.469130 10 H 3.414976 3.674939 4.231079 3.684806 2.691391 11 H 2.690878 2.435495 3.673673 3.040001 3.414996 12 H 2.688175 3.012397 3.682925 2.451790 2.688772 13 N 1.512552 2.129066 2.125851 2.124540 1.512497 14 C 2.478780 2.701259 2.687565 3.417861 2.478369 15 H 2.677785 2.435673 3.024033 3.662801 3.406220 16 H 3.406512 3.679095 3.681845 4.214862 2.675508 17 O 2.783628 3.168143 2.411749 3.762227 2.785089 18 H 3.665675 3.887186 3.259767 4.684635 3.666262 6 7 8 9 10 6 H 0.000000 7 H 1.786910 0.000000 8 H 1.792798 1.786765 0.000000 9 C 3.406083 2.674940 2.695883 0.000000 10 H 3.673223 2.434264 3.043175 1.090401 0.000000 11 H 4.230715 3.673705 3.686698 1.090404 1.788906 12 H 3.684217 3.010547 2.454788 1.089839 1.783643 13 N 2.125660 2.128886 2.124706 1.506103 2.129992 14 C 2.685181 2.702244 3.417686 2.455776 2.678397 15 H 3.680855 3.678725 4.214990 2.626936 2.977681 16 H 3.018203 2.434603 3.662085 2.628606 2.380095 17 O 2.411332 3.173070 3.762076 3.648656 3.938273 18 H 3.257913 3.891161 4.684052 4.387419 4.561150 11 12 13 14 15 11 H 0.000000 12 H 1.783796 0.000000 13 N 2.129707 2.122539 0.000000 14 C 2.677958 3.402990 1.519808 0.000000 15 H 2.377835 3.622569 2.111051 1.097470 0.000000 16 H 2.979966 3.623780 2.110959 1.097485 1.796584 17 O 3.936766 4.440097 2.326945 1.387785 2.086450 18 H 4.559970 5.268201 3.197329 1.949975 2.390045 16 17 18 16 H 0.000000 17 O 2.086432 0.000000 18 H 2.389594 0.967234 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5742911 2.7338566 2.7240640 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 285.9862592053 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 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 and R2 ints in memory in canonical form, NReq=130225524. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -289.393215839 A.U. after 9 cycles Convg = 0.6537D-08 -V/T = 2.0096 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000055036 -0.000024607 -0.000061025 2 1 0.000042291 -0.000007986 -0.000006112 3 1 0.000052666 0.000063143 -0.000040386 4 1 -0.000072738 -0.000012010 0.000007687 5 6 0.000060500 0.000019952 0.000007071 6 1 -0.000000983 0.000033019 -0.000072107 7 1 0.000006078 -0.000037952 -0.000030544 8 1 0.000020188 0.000021711 0.000065896 9 6 0.000155809 -0.000134663 -0.000155581 10 1 -0.000035385 0.000024788 -0.000055516 11 1 0.000048526 0.000055468 0.000001313 12 1 -0.000062397 0.000112925 0.000022967 13 7 -0.000394055 0.000062071 0.000572039 14 6 0.000036947 0.000834139 -0.000571736 15 1 0.000028374 -0.000070337 -0.000054477 16 1 0.000070967 -0.000050643 -0.000038216 17 8 -0.000027863 -0.000906255 0.000637913 18 1 0.000126112 0.000017239 -0.000229188 ------------------------------------------------------------------- Cartesian Forces: Max 0.000906255 RMS 0.000234175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000852677 RMS 0.000150078 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= -4.71D-05 DEPred=-5.35D-05 R= 8.80D-01 SS= 1.41D+00 RLast= 3.09D-02 DXNew= 9.0275D-01 9.2806D-02 Trust test= 8.80D-01 RLast= 3.09D-02 DXMaxT set to 5.37D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00229 0.00230 0.00230 0.00264 0.01367 Eigenvalues --- 0.04738 0.04838 0.05182 0.05625 0.05765 Eigenvalues --- 0.05838 0.05843 0.05874 0.05894 0.05903 Eigenvalues --- 0.06040 0.11356 0.13374 0.13971 0.14299 Eigenvalues --- 0.14603 0.15966 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16047 0.16601 Eigenvalues --- 0.25053 0.27804 0.29153 0.30039 0.33660 Eigenvalues --- 0.34139 0.34529 0.34619 0.34636 0.34649 Eigenvalues --- 0.34657 0.34744 0.34772 0.34804 0.35070 Eigenvalues --- 0.36403 0.43602 0.49935 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-3.66086681D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.89645 0.10355 Iteration 1 RMS(Cart)= 0.00566515 RMS(Int)= 0.00002649 Iteration 2 RMS(Cart)= 0.00002734 RMS(Int)= 0.00000041 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06065 0.00004 -0.00004 0.00018 0.00014 2.06079 R2 2.05532 0.00004 0.00002 0.00004 0.00006 2.05538 R3 2.05934 0.00003 -0.00007 0.00023 0.00016 2.05950 R4 2.85831 -0.00009 -0.00004 -0.00038 -0.00042 2.85789 R5 2.05536 0.00003 0.00002 0.00003 0.00005 2.05540 R6 2.06067 0.00004 -0.00004 0.00017 0.00013 2.06080 R7 2.05933 0.00004 -0.00007 0.00023 0.00016 2.05950 R8 2.85821 -0.00009 -0.00002 -0.00043 -0.00045 2.85776 R9 2.06056 0.00005 -0.00004 0.00020 0.00015 2.06071 R10 2.06057 0.00005 -0.00004 0.00021 0.00016 2.06073 R11 2.05950 -0.00002 -0.00003 -0.00001 -0.00004 2.05946 R12 2.84612 0.00000 -0.00004 -0.00013 -0.00017 2.84596 R13 2.87202 0.00018 -0.00073 0.00190 0.00118 2.87320 R14 2.07392 0.00003 -0.00012 0.00033 0.00021 2.07413 R15 2.07395 0.00003 -0.00012 0.00035 0.00022 2.07417 R16 2.62253 -0.00081 -0.00022 -0.00162 -0.00183 2.62070 R17 1.82781 0.00022 -0.00042 0.00098 0.00056 1.82837 A1 1.92414 -0.00002 0.00016 -0.00062 -0.00045 1.92369 A2 1.92104 0.00004 0.00011 0.00001 0.00012 1.92116 A3 1.89666 -0.00001 -0.00014 0.00023 0.00009 1.89676 A4 1.93476 0.00003 0.00016 -0.00021 -0.00005 1.93471 A5 1.89512 0.00000 -0.00008 0.00028 0.00021 1.89533 A6 1.89120 -0.00004 -0.00023 0.00033 0.00010 1.89130 A7 1.92421 0.00000 0.00014 -0.00041 -0.00027 1.92393 A8 1.93463 0.00003 0.00017 -0.00025 -0.00008 1.93455 A9 1.89491 -0.00001 -0.00006 0.00019 0.00013 1.89505 A10 1.92121 0.00004 0.00011 -0.00002 0.00009 1.92130 A11 1.89648 -0.00002 -0.00014 0.00020 0.00006 1.89653 A12 1.89150 -0.00004 -0.00023 0.00031 0.00008 1.89158 A13 1.92386 0.00005 0.00002 0.00031 0.00033 1.92419 A14 1.91618 0.00009 0.00004 0.00034 0.00038 1.91656 A15 1.90570 -0.00003 0.00002 -0.00017 -0.00015 1.90555 A16 1.91642 0.00010 0.00003 0.00038 0.00041 1.91683 A17 1.90531 -0.00004 0.00002 -0.00019 -0.00016 1.90514 A18 1.89607 -0.00017 -0.00013 -0.00070 -0.00083 1.89524 A19 1.91155 -0.00001 0.00008 -0.00001 0.00007 1.91162 A20 1.91535 0.00004 0.00030 -0.00019 0.00011 1.91547 A21 1.91391 -0.00002 -0.00031 0.00034 0.00002 1.91393 A22 1.91575 0.00004 0.00031 -0.00019 0.00012 1.91587 A23 1.91349 0.00000 -0.00030 0.00046 0.00016 1.91365 A24 1.89370 -0.00005 -0.00008 -0.00041 -0.00049 1.89320 A25 1.85716 0.00022 -0.00006 0.00073 0.00067 1.85784 A26 1.85703 0.00022 -0.00005 0.00084 0.00079 1.85781 A27 1.85404 -0.00085 -0.00063 -0.00184 -0.00248 1.85156 A28 1.91761 -0.00013 0.00076 -0.00175 -0.00099 1.91662 A29 1.98391 0.00025 -0.00005 0.00093 0.00088 1.98479 A30 1.98386 0.00026 -0.00003 0.00110 0.00107 1.98493 A31 1.92888 -0.00026 -0.00114 0.00081 -0.00033 1.92856 D1 3.12425 0.00001 -0.00024 -0.01005 -0.01030 3.11395 D2 1.02008 -0.00005 -0.00086 -0.00970 -0.01056 1.00952 D3 -1.05845 -0.00001 -0.00076 -0.00928 -0.01004 -1.06849 D4 -1.06574 -0.00001 -0.00017 -0.01050 -0.01067 -1.07641 D5 3.11328 -0.00008 -0.00079 -0.01014 -0.01093 3.10235 D6 1.03474 -0.00004 -0.00069 -0.00973 -0.01041 1.02433 D7 1.03706 0.00000 -0.00016 -0.01039 -0.01055 1.02651 D8 -1.06711 -0.00007 -0.00078 -0.01003 -0.01081 -1.07792 D9 3.13754 -0.00003 -0.00068 -0.00962 -0.01029 3.12725 D10 1.06960 0.00001 -0.00027 0.01165 0.01138 1.08098 D11 -3.10966 0.00007 0.00035 0.01129 0.01164 -3.09802 D12 -1.03114 0.00004 0.00025 0.01096 0.01121 -1.01993 D13 -3.12055 -0.00001 -0.00022 0.01139 0.01117 -3.10938 D14 -1.01663 0.00006 0.00040 0.01103 0.01142 -1.00520 D15 1.06190 0.00002 0.00030 0.01069 0.01099 1.07289 D16 -1.03310 0.00000 -0.00030 0.01166 0.01136 -1.02174 D17 1.07082 0.00007 0.00032 0.01130 0.01161 1.08244 D18 -3.13384 0.00003 0.00022 0.01096 0.01118 -3.12266 D19 3.14001 0.00001 0.00013 0.00088 0.00102 3.14103 D20 1.03839 -0.00002 -0.00035 0.00114 0.00079 1.03918 D21 -1.05226 -0.00001 -0.00012 0.00093 0.00081 -1.05144 D22 -1.03888 0.00003 0.00019 0.00105 0.00123 -1.03764 D23 -3.14049 0.00000 -0.00030 0.00130 0.00100 -3.13949 D24 1.05205 0.00001 -0.00006 0.00110 0.00103 1.05308 D25 1.05060 0.00002 0.00016 0.00098 0.00114 1.05174 D26 -1.05102 -0.00001 -0.00032 0.00123 0.00091 -1.05011 D27 3.14152 0.00000 -0.00009 0.00103 0.00094 -3.14073 D28 1.07149 -0.00001 -0.00018 0.00287 0.00269 1.07418 D29 3.11581 0.00005 0.00063 0.00162 0.00225 3.11806 D30 -1.04800 0.00003 0.00024 0.00237 0.00261 -1.04540 D31 -3.11239 -0.00004 -0.00046 0.00335 0.00289 -3.10950 D32 -1.06807 0.00002 0.00035 0.00210 0.00245 -1.06562 D33 1.05130 0.00000 -0.00004 0.00285 0.00281 1.05411 D34 -1.02033 -0.00003 -0.00032 0.00315 0.00283 -1.01750 D35 1.02399 0.00004 0.00050 0.00190 0.00240 1.02638 D36 -3.13983 0.00001 0.00010 0.00265 0.00275 -3.13707 D37 -3.14087 0.00000 -0.00005 0.00032 0.00027 -3.14060 D38 1.10610 0.00014 0.00045 0.00009 0.00055 1.10665 D39 -1.10485 -0.00013 -0.00053 0.00077 0.00024 -1.10461 Item Value Threshold Converged? Maximum Force 0.000853 0.000450 NO RMS Force 0.000150 0.000300 YES Maximum Displacement 0.021327 0.001800 NO RMS Displacement 0.005665 0.001200 NO Predicted change in Energy=-5.914323D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.382819 -2.899763 1.304045 2 1 0 4.473175 -2.891016 1.287011 3 1 0 2.999170 -1.882480 1.335017 4 1 0 3.026645 -3.474851 2.158542 5 6 0 1.373060 -3.622510 0.062469 6 1 0 0.987897 -2.605629 0.087657 7 1 0 1.030313 -4.133436 -0.837935 8 1 0 1.062953 -4.176652 0.948193 9 6 0 3.445608 -4.959046 -0.056015 10 1 0 3.079971 -5.429972 -0.969082 11 1 0 4.534734 -4.906037 -0.068760 12 1 0 3.113381 -5.528433 0.811817 13 7 0 2.884071 -3.564991 0.040770 14 6 0 3.348089 -2.773469 -1.171622 15 1 0 4.445356 -2.793141 -1.154200 16 1 0 2.980273 -3.312654 -2.054075 17 8 0 2.810587 -1.502946 -1.029780 18 1 0 3.067689 -0.941228 -1.774418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090523 0.000000 3 H 1.087663 1.786656 0.000000 4 H 1.089841 1.786863 1.792929 0.000000 5 C 2.470426 3.412520 2.700244 2.673886 0.000000 6 H 2.702179 3.696898 2.474686 3.033250 1.087673 7 H 3.412376 4.232292 3.696609 3.660320 1.090526 8 H 2.671864 3.660228 3.026845 2.411131 1.089838 9 C 2.468675 2.671397 3.405809 2.698634 2.468971 10 H 3.414789 3.671140 4.230851 3.688817 2.691572 11 H 2.690099 2.429447 3.670210 3.046883 3.414797 12 H 2.687898 3.005132 3.685072 2.457314 2.687523 13 N 1.512330 2.128993 2.125833 2.124479 1.512261 14 C 2.479129 2.706384 2.683066 3.418370 2.478828 15 H 2.680172 2.443331 3.019430 3.667660 3.406925 16 H 3.407271 3.683666 3.678546 4.215993 2.675612 17 O 2.779440 3.171508 2.402473 3.755062 2.784249 18 H 3.662254 3.892225 3.249499 4.678580 3.665405 6 7 8 9 10 6 H 0.000000 7 H 1.786817 0.000000 8 H 1.792839 1.786948 0.000000 9 C 3.405812 2.669584 2.701410 0.000000 10 H 3.670203 2.428848 3.052067 1.090482 0.000000 11 H 4.230413 3.670082 3.690455 1.090490 1.789252 12 H 3.685767 3.001144 2.459708 1.089820 1.783931 13 N 2.125571 2.128772 2.124622 1.506015 2.129867 14 C 2.680384 2.707941 3.418243 2.455776 2.677671 15 H 3.678504 3.682245 4.216018 2.626148 2.975134 16 H 3.009396 2.440292 3.665545 2.630473 2.381215 17 O 2.405572 3.182084 3.757035 3.646382 3.936723 18 H 3.250091 3.901038 4.679695 4.386183 4.560432 11 12 13 14 15 11 H 0.000000 12 H 1.784107 0.000000 13 N 2.129575 2.121840 0.000000 14 C 2.678111 3.402785 1.520432 0.000000 15 H 2.377078 3.622321 2.112182 1.097581 0.000000 16 H 2.982732 3.625015 2.112180 1.097603 1.796145 17 O 3.934116 4.437084 2.324544 1.386815 2.086277 18 H 4.558640 5.266228 3.195740 1.949127 2.390024 16 17 18 16 H 0.000000 17 O 2.086389 0.000000 18 H 2.389459 0.967530 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5740168 2.7364402 2.7262307 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 286.0405348597 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 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 and R2 ints in memory in canonical form, NReq=130225524. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -289.393220510 A.U. after 9 cycles Convg = 0.2110D-08 -V/T = 2.0096 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000072517 0.000063881 0.000059430 2 1 0.000001163 -0.000000598 -0.000025166 3 1 -0.000033744 -0.000003626 -0.000019956 4 1 0.000008522 -0.000018087 -0.000053387 5 6 -0.000075682 0.000000805 -0.000060489 6 1 0.000031712 0.000041364 0.000022020 7 1 0.000018009 0.000001558 -0.000013816 8 1 0.000028868 0.000005135 -0.000030737 9 6 0.000082398 -0.000136362 -0.000036390 10 1 -0.000001430 0.000020193 0.000011344 11 1 -0.000024985 0.000011989 0.000006683 12 1 -0.000009091 -0.000000503 0.000002893 13 7 -0.000086655 -0.000162050 0.000229699 14 6 0.000044329 0.000243017 -0.000187986 15 1 -0.000015949 -0.000042190 0.000067483 16 1 -0.000023149 -0.000040714 0.000059323 17 8 -0.000005345 0.000066775 -0.000050985 18 1 -0.000011487 -0.000050588 0.000020037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000243017 RMS 0.000070283 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000161880 RMS 0.000038448 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= -4.67D-06 DEPred=-5.91D-06 R= 7.90D-01 SS= 1.41D+00 RLast= 4.73D-02 DXNew= 9.0275D-01 1.4197D-01 Trust test= 7.90D-01 RLast= 4.73D-02 DXMaxT set to 5.37D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00227 0.00230 0.00230 0.00324 0.01365 Eigenvalues --- 0.04728 0.04842 0.05286 0.05645 0.05754 Eigenvalues --- 0.05778 0.05849 0.05873 0.05885 0.05903 Eigenvalues --- 0.06011 0.11587 0.13363 0.14279 0.14519 Eigenvalues --- 0.14640 0.15860 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16020 0.16087 0.16605 Eigenvalues --- 0.24061 0.27354 0.29154 0.30266 0.33452 Eigenvalues --- 0.34139 0.34545 0.34634 0.34639 0.34657 Eigenvalues --- 0.34706 0.34746 0.34804 0.34892 0.35077 Eigenvalues --- 0.36377 0.43761 0.49843 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-3.16750649D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.80876 0.17125 0.01999 Iteration 1 RMS(Cart)= 0.00175488 RMS(Int)= 0.00000167 Iteration 2 RMS(Cart)= 0.00000198 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06079 0.00000 -0.00003 0.00005 0.00002 2.06081 R2 2.05538 0.00001 -0.00001 0.00003 0.00002 2.05540 R3 2.05950 -0.00004 -0.00004 -0.00003 -0.00008 2.05943 R4 2.85789 0.00000 0.00007 -0.00003 0.00004 2.85793 R5 2.05540 0.00003 -0.00001 0.00007 0.00006 2.05547 R6 2.06080 0.00000 -0.00003 0.00005 0.00002 2.06082 R7 2.05950 -0.00004 -0.00004 -0.00003 -0.00007 2.05942 R8 2.85776 -0.00001 0.00008 -0.00006 0.00002 2.85778 R9 2.06071 -0.00002 -0.00004 0.00001 -0.00003 2.06068 R10 2.06073 -0.00002 -0.00004 0.00000 -0.00004 2.06068 R11 2.05946 0.00001 0.00000 0.00001 0.00001 2.05947 R12 2.84596 0.00012 0.00002 0.00030 0.00033 2.84628 R13 2.87320 0.00016 -0.00037 0.00098 0.00061 2.87381 R14 2.07413 -0.00001 -0.00006 0.00003 -0.00004 2.07409 R15 2.07417 -0.00002 -0.00007 0.00002 -0.00005 2.07412 R16 2.62070 0.00002 0.00031 -0.00032 -0.00001 2.62069 R17 1.82837 -0.00005 -0.00019 0.00020 0.00001 1.82838 A1 1.92369 0.00003 0.00012 0.00007 0.00018 1.92388 A2 1.92116 0.00003 0.00000 0.00017 0.00017 1.92133 A3 1.89676 -0.00002 -0.00005 -0.00007 -0.00011 1.89664 A4 1.93471 0.00004 0.00004 0.00018 0.00022 1.93493 A5 1.89533 -0.00004 -0.00005 -0.00014 -0.00020 1.89513 A6 1.89130 -0.00005 -0.00006 -0.00022 -0.00028 1.89102 A7 1.92393 0.00004 0.00008 0.00014 0.00022 1.92415 A8 1.93455 0.00003 0.00005 0.00010 0.00015 1.93470 A9 1.89505 -0.00006 -0.00004 -0.00030 -0.00034 1.89471 A10 1.92130 0.00002 0.00000 0.00015 0.00015 1.92145 A11 1.89653 -0.00001 -0.00004 -0.00004 -0.00008 1.89645 A12 1.89158 -0.00002 -0.00006 -0.00006 -0.00012 1.89146 A13 1.92419 0.00002 -0.00006 0.00020 0.00014 1.92433 A14 1.91656 0.00001 -0.00007 0.00016 0.00009 1.91665 A15 1.90555 -0.00002 0.00003 -0.00016 -0.00013 1.90542 A16 1.91683 0.00001 -0.00007 0.00019 0.00012 1.91695 A17 1.90514 -0.00002 0.00004 -0.00015 -0.00011 1.90503 A18 1.89524 0.00000 0.00013 -0.00024 -0.00011 1.89513 A19 1.91162 0.00004 0.00000 0.00032 0.00033 1.91194 A20 1.91547 -0.00001 0.00004 0.00016 0.00020 1.91567 A21 1.91393 -0.00001 -0.00007 -0.00019 -0.00025 1.91368 A22 1.91587 0.00002 0.00004 0.00026 0.00030 1.91617 A23 1.91365 -0.00005 -0.00009 -0.00040 -0.00049 1.91317 A24 1.89320 0.00001 0.00008 -0.00017 -0.00009 1.89312 A25 1.85784 -0.00010 -0.00014 -0.00030 -0.00044 1.85740 A26 1.85781 -0.00011 -0.00016 -0.00043 -0.00059 1.85722 A27 1.85156 0.00014 0.00035 -0.00009 0.00027 1.85183 A28 1.91662 0.00005 0.00034 -0.00016 0.00018 1.91679 A29 1.98479 0.00001 -0.00018 0.00056 0.00039 1.98517 A30 1.98493 -0.00001 -0.00021 0.00030 0.00009 1.98502 A31 1.92856 -0.00005 -0.00016 -0.00019 -0.00034 1.92821 D1 3.11395 0.00004 0.00192 0.00109 0.00302 3.11697 D2 1.00952 0.00000 0.00185 0.00047 0.00232 1.01185 D3 -1.06849 -0.00001 0.00177 0.00069 0.00246 -1.06603 D4 -1.07641 0.00004 0.00201 0.00105 0.00306 -1.07335 D5 3.10235 0.00000 0.00194 0.00042 0.00236 3.10471 D6 1.02433 0.00000 0.00186 0.00064 0.00250 1.02683 D7 1.02651 0.00004 0.00199 0.00106 0.00304 1.02955 D8 -1.07792 0.00000 0.00192 0.00043 0.00235 -1.07557 D9 3.12725 -0.00001 0.00184 0.00065 0.00249 3.12974 D10 1.08098 -0.00003 -0.00223 -0.00008 -0.00231 1.07867 D11 -3.09802 0.00000 -0.00216 0.00048 -0.00168 -3.09970 D12 -1.01993 0.00000 -0.00210 0.00020 -0.00190 -1.02183 D13 -3.10938 -0.00003 -0.00218 -0.00011 -0.00229 -3.11167 D14 -1.00520 0.00000 -0.00211 0.00045 -0.00166 -1.00686 D15 1.07289 0.00000 -0.00204 0.00017 -0.00188 1.07101 D16 -1.02174 -0.00002 -0.00223 0.00001 -0.00222 -1.02397 D17 1.08244 0.00000 -0.00216 0.00057 -0.00159 1.08085 D18 -3.12266 0.00000 -0.00210 0.00029 -0.00181 -3.12446 D19 3.14103 0.00002 -0.00017 0.00129 0.00112 -3.14104 D20 1.03918 -0.00003 -0.00022 0.00063 0.00041 1.03959 D21 -1.05144 0.00001 -0.00018 0.00106 0.00088 -1.05056 D22 -1.03764 0.00002 -0.00020 0.00134 0.00114 -1.03650 D23 -3.13949 -0.00003 -0.00025 0.00068 0.00043 -3.13906 D24 1.05308 0.00001 -0.00021 0.00111 0.00090 1.05398 D25 1.05174 0.00002 -0.00019 0.00134 0.00115 1.05289 D26 -1.05011 -0.00003 -0.00024 0.00068 0.00044 -1.04967 D27 -3.14073 0.00001 -0.00020 0.00111 0.00091 -3.13982 D28 1.07418 0.00001 -0.00055 -0.00179 -0.00234 1.07184 D29 3.11806 -0.00003 -0.00031 -0.00233 -0.00264 3.11542 D30 -1.04540 -0.00002 -0.00045 -0.00225 -0.00270 -1.04810 D31 -3.10950 0.00002 -0.00064 -0.00176 -0.00240 -3.11190 D32 -1.06562 -0.00002 -0.00040 -0.00230 -0.00270 -1.06832 D33 1.05411 -0.00002 -0.00055 -0.00222 -0.00276 1.05135 D34 -1.01750 0.00002 -0.00060 -0.00178 -0.00238 -1.01988 D35 1.02638 -0.00002 -0.00036 -0.00232 -0.00268 1.02371 D36 -3.13707 -0.00001 -0.00051 -0.00223 -0.00274 -3.13981 D37 -3.14060 0.00002 -0.00006 0.00073 0.00067 -3.13993 D38 1.10665 0.00004 -0.00002 0.00084 0.00082 1.10747 D39 -1.10461 -0.00003 -0.00015 0.00031 0.00016 -1.10445 Item Value Threshold Converged? Maximum Force 0.000162 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.005583 0.001800 NO RMS Displacement 0.001755 0.001200 NO Predicted change in Energy=-6.246002D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.383354 -2.899910 1.304395 2 1 0 4.473678 -2.889327 1.285877 3 1 0 2.997853 -1.883350 1.336434 4 1 0 3.029149 -3.476431 2.158694 5 6 0 1.373081 -3.621614 0.062426 6 1 0 0.988936 -2.604364 0.089610 7 1 0 1.030304 -4.130482 -0.839144 8 1 0 1.062501 -4.177292 0.946975 9 6 0 3.445279 -4.959459 -0.055910 10 1 0 3.080053 -5.429617 -0.969518 11 1 0 4.534406 -4.906746 -0.067809 12 1 0 3.112117 -5.529110 0.811397 13 7 0 2.884146 -3.565078 0.041242 14 6 0 3.348481 -2.773380 -1.171321 15 1 0 4.445724 -2.791631 -1.152195 16 1 0 2.982527 -3.314237 -2.053495 17 8 0 2.808646 -1.503640 -1.031404 18 1 0 3.065558 -0.942587 -1.776620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090533 0.000000 3 H 1.087673 1.786786 0.000000 4 H 1.089801 1.786943 1.793042 0.000000 5 C 2.470737 3.412738 2.698989 2.675440 0.000000 6 H 2.701164 3.695360 2.471878 3.033822 1.087706 7 H 3.412611 4.232376 3.695131 3.661994 1.090537 8 H 2.673165 3.661944 3.026456 2.413954 1.089800 9 C 2.469009 2.672722 3.406062 2.697593 2.469379 10 H 3.414980 3.671793 4.230861 3.688257 2.692125 11 H 2.689843 2.430254 3.670670 3.044490 3.415040 12 H 2.688737 3.007895 3.685144 2.456742 2.687702 13 N 1.512353 2.128935 2.125714 2.124262 1.512271 14 C 2.479192 2.705057 2.684014 3.418370 2.478677 15 H 2.678654 2.440188 3.019036 3.665737 3.406657 16 H 3.407015 3.681777 3.679577 4.215569 2.676176 17 O 2.781334 3.172105 2.405543 3.757294 2.782648 18 H 3.663981 3.892491 3.252802 4.680640 3.663844 6 7 8 9 10 6 H 0.000000 7 H 1.786990 0.000000 8 H 1.792927 1.787023 0.000000 9 C 3.406063 2.670723 2.700962 0.000000 10 H 3.671046 2.430272 3.051521 1.090467 0.000000 11 H 4.230379 3.671005 3.689989 1.090467 1.789305 12 H 3.685513 3.002397 2.459008 1.089826 1.783980 13 N 2.125355 2.128731 2.124512 1.506189 2.129911 14 C 2.680666 2.706661 3.418165 2.456105 2.677381 15 H 3.677844 3.681795 4.215776 2.627205 2.976138 16 H 3.011848 2.439689 3.665267 2.628924 2.378939 17 O 2.404083 3.178013 3.756518 3.646858 3.935834 18 H 3.249104 3.896639 4.679051 4.386375 4.559063 11 12 13 14 15 11 H 0.000000 12 H 1.784165 0.000000 13 N 2.129630 2.121916 0.000000 14 C 2.678695 3.403099 1.520757 0.000000 15 H 2.378543 3.623257 2.112116 1.097561 0.000000 16 H 2.981168 3.623542 2.111995 1.097578 1.796219 17 O 3.935466 4.437614 2.325037 1.386809 2.086513 18 H 4.559836 5.266516 3.196090 1.948906 2.390341 16 17 18 16 H 0.000000 17 O 2.086424 0.000000 18 H 2.389200 0.967538 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5736695 2.7359466 2.7259003 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 286.0265811154 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 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 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 and R2 ints in memory in canonical form, NReq=130225524. SCF Done: E(UB3LYP) = -289.393221059 A.U. after 7 cycles Convg = 0.2673D-08 -V/T = 2.0096 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006600 -0.000000627 -0.000019903 2 1 -0.000010970 -0.000004090 -0.000000052 3 1 -0.000011012 0.000006768 -0.000002271 4 1 0.000000874 0.000007088 0.000001656 5 6 -0.000011408 0.000008780 -0.000010891 6 1 -0.000000432 -0.000013030 0.000002944 7 1 0.000006882 0.000003967 0.000004025 8 1 0.000004496 -0.000004817 -0.000005447 9 6 0.000022098 -0.000019097 -0.000009570 10 1 -0.000000947 0.000006088 0.000013114 11 1 -0.000009195 0.000003050 -0.000000981 12 1 0.000002465 -0.000000667 0.000001080 13 7 -0.000022302 -0.000052958 0.000060594 14 6 -0.000013146 0.000075558 -0.000084941 15 1 -0.000005795 -0.000002131 0.000029108 16 1 -0.000011864 -0.000001177 0.000012034 17 8 0.000072714 0.000014362 -0.000023991 18 1 -0.000019059 -0.000027067 0.000033492 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084941 RMS 0.000024437 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000065478 RMS 0.000013707 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= -5.50D-07 DEPred=-6.25D-07 R= 8.80D-01 Trust test= 8.80D-01 RLast= 1.30D-02 DXMaxT set to 5.37D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00227 0.00230 0.00260 0.00437 0.01333 Eigenvalues --- 0.04498 0.04878 0.05075 0.05725 0.05772 Eigenvalues --- 0.05850 0.05869 0.05877 0.05890 0.05995 Eigenvalues --- 0.06041 0.10161 0.13364 0.14087 0.14559 Eigenvalues --- 0.14815 0.15901 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16041 0.16275 0.16600 Eigenvalues --- 0.23624 0.26738 0.29152 0.29567 0.33175 Eigenvalues --- 0.34140 0.34213 0.34635 0.34645 0.34654 Eigenvalues --- 0.34662 0.34740 0.34804 0.34811 0.35139 Eigenvalues --- 0.35964 0.43608 0.50035 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-5.66807616D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.75139 0.16970 0.06893 0.00998 Iteration 1 RMS(Cart)= 0.00135817 RMS(Int)= 0.00000130 Iteration 2 RMS(Cart)= 0.00000147 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06081 -0.00001 -0.00002 0.00001 -0.00001 2.06080 R2 2.05540 0.00001 -0.00001 0.00004 0.00003 2.05544 R3 2.05943 0.00000 0.00000 -0.00003 -0.00003 2.05940 R4 2.85793 -0.00002 0.00002 -0.00007 -0.00005 2.85788 R5 2.05547 -0.00001 -0.00002 0.00002 0.00000 2.05547 R6 2.06082 -0.00001 -0.00002 0.00002 0.00000 2.06081 R7 2.05942 0.00000 0.00000 -0.00002 -0.00002 2.05940 R8 2.85778 0.00000 0.00003 -0.00005 -0.00002 2.85776 R9 2.06068 -0.00001 -0.00001 -0.00003 -0.00003 2.06065 R10 2.06068 -0.00001 -0.00001 -0.00002 -0.00003 2.06065 R11 2.05947 0.00000 0.00000 0.00001 0.00001 2.05948 R12 2.84628 0.00001 -0.00007 0.00024 0.00017 2.84645 R13 2.87381 0.00007 -0.00032 0.00082 0.00050 2.87432 R14 2.07409 -0.00001 -0.00002 0.00001 -0.00001 2.07408 R15 2.07412 0.00000 -0.00002 0.00001 -0.00001 2.07411 R16 2.62069 -0.00003 0.00013 -0.00026 -0.00014 2.62055 R17 1.82838 -0.00005 -0.00009 0.00006 -0.00003 1.82835 A1 1.92388 0.00001 0.00001 0.00007 0.00007 1.92395 A2 1.92133 0.00000 -0.00004 0.00011 0.00007 1.92140 A3 1.89664 0.00000 0.00001 -0.00005 -0.00004 1.89660 A4 1.93493 0.00000 -0.00004 0.00009 0.00005 1.93498 A5 1.89513 -0.00001 0.00003 -0.00015 -0.00013 1.89501 A6 1.89102 0.00001 0.00004 -0.00007 -0.00003 1.89099 A7 1.92415 0.00000 -0.00002 0.00011 0.00009 1.92424 A8 1.93470 0.00000 -0.00001 0.00007 0.00006 1.93476 A9 1.89471 0.00001 0.00007 -0.00013 -0.00006 1.89465 A10 1.92145 0.00000 -0.00003 0.00008 0.00004 1.92150 A11 1.89645 -0.00001 0.00000 -0.00006 -0.00006 1.89640 A12 1.89146 -0.00001 0.00000 -0.00008 -0.00008 1.89138 A13 1.92433 0.00000 -0.00006 0.00015 0.00009 1.92442 A14 1.91665 0.00000 -0.00005 0.00009 0.00004 1.91669 A15 1.90542 0.00000 0.00005 -0.00012 -0.00007 1.90535 A16 1.91695 0.00000 -0.00006 0.00012 0.00006 1.91700 A17 1.90503 0.00000 0.00004 -0.00011 -0.00007 1.90496 A18 1.89513 0.00000 0.00008 -0.00013 -0.00005 1.89508 A19 1.91194 0.00000 -0.00008 0.00023 0.00015 1.91209 A20 1.91567 0.00001 -0.00003 0.00015 0.00012 1.91579 A21 1.91368 -0.00002 0.00003 -0.00030 -0.00027 1.91341 A22 1.91617 -0.00001 -0.00005 0.00019 0.00014 1.91631 A23 1.91317 0.00001 0.00008 -0.00019 -0.00011 1.91306 A24 1.89312 0.00000 0.00005 -0.00010 -0.00004 1.89307 A25 1.85740 -0.00003 0.00005 -0.00045 -0.00040 1.85700 A26 1.85722 -0.00002 0.00008 -0.00032 -0.00024 1.85698 A27 1.85183 0.00003 0.00007 0.00007 0.00014 1.85197 A28 1.91679 0.00002 0.00011 0.00001 0.00012 1.91691 A29 1.98517 -0.00002 -0.00017 0.00019 0.00002 1.98519 A30 1.98502 0.00001 -0.00011 0.00039 0.00028 1.98530 A31 1.92821 0.00000 0.00000 -0.00006 -0.00006 1.92815 D1 3.11697 0.00000 0.00004 0.00082 0.00086 3.11783 D2 1.01185 0.00000 0.00017 0.00035 0.00052 1.01237 D3 -1.06603 0.00000 0.00011 0.00055 0.00066 -1.06537 D4 -1.07335 0.00000 0.00007 0.00079 0.00086 -1.07250 D5 3.10471 0.00000 0.00020 0.00031 0.00051 3.10522 D6 1.02683 0.00000 0.00013 0.00052 0.00065 1.02748 D7 1.02955 0.00000 0.00006 0.00076 0.00082 1.03038 D8 -1.07557 0.00000 0.00019 0.00029 0.00048 -1.07509 D9 3.12974 0.00000 0.00013 0.00049 0.00062 3.13036 D10 1.07867 -0.00001 -0.00035 -0.00102 -0.00137 1.07730 D11 -3.09970 0.00000 -0.00047 -0.00057 -0.00104 -3.10073 D12 -1.02183 0.00000 -0.00039 -0.00068 -0.00107 -1.02290 D13 -3.11167 -0.00001 -0.00033 -0.00100 -0.00133 -3.11301 D14 -1.00686 0.00000 -0.00045 -0.00055 -0.00100 -1.00786 D15 1.07101 0.00001 -0.00037 -0.00066 -0.00103 1.06998 D16 -1.02397 -0.00001 -0.00037 -0.00099 -0.00136 -1.02532 D17 1.08085 0.00000 -0.00049 -0.00053 -0.00102 1.07983 D18 -3.12446 0.00000 -0.00041 -0.00065 -0.00106 -3.12552 D19 -3.14104 0.00000 -0.00035 0.00010 -0.00025 -3.14129 D20 1.03959 0.00000 -0.00020 -0.00040 -0.00060 1.03899 D21 -1.05056 -0.00001 -0.00029 -0.00023 -0.00052 -1.05109 D22 -1.03650 0.00001 -0.00036 0.00014 -0.00023 -1.03673 D23 -3.13906 0.00000 -0.00021 -0.00037 -0.00058 -3.13964 D24 1.05398 -0.00001 -0.00031 -0.00019 -0.00050 1.05347 D25 1.05289 0.00000 -0.00036 0.00013 -0.00023 1.05266 D26 -1.04967 0.00000 -0.00021 -0.00037 -0.00058 -1.05025 D27 -3.13982 -0.00001 -0.00031 -0.00020 -0.00050 -3.14032 D28 1.07184 0.00001 0.00035 0.00251 0.00286 1.07470 D29 3.11542 0.00001 0.00054 0.00216 0.00270 3.11812 D30 -1.04810 0.00003 0.00049 0.00248 0.00297 -1.04512 D31 -3.11190 0.00000 0.00032 0.00249 0.00282 -3.10908 D32 -1.06832 0.00000 0.00051 0.00214 0.00265 -1.06567 D33 1.05135 0.00002 0.00046 0.00247 0.00293 1.05427 D34 -1.01988 0.00000 0.00034 0.00256 0.00290 -1.01698 D35 1.02371 0.00000 0.00052 0.00221 0.00273 1.02644 D36 -3.13981 0.00002 0.00047 0.00253 0.00301 -3.13681 D37 -3.13993 -0.00001 -0.00019 0.00060 0.00041 -3.13953 D38 1.10747 0.00002 -0.00020 0.00100 0.00079 1.10826 D39 -1.10445 0.00000 -0.00011 0.00046 0.00035 -1.10410 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.004990 0.001800 NO RMS Displacement 0.001358 0.001200 NO Predicted change in Energy=-2.282734D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.382928 -2.899401 1.304123 2 1 0 4.473230 -2.887852 1.285162 3 1 0 2.996451 -1.883187 1.335993 4 1 0 3.029515 -3.476077 2.158627 5 6 0 1.372828 -3.622159 0.062284 6 1 0 0.988498 -2.605002 0.090352 7 1 0 1.030321 -4.130333 -0.839778 8 1 0 1.062376 -4.178704 0.946317 9 6 0 3.445598 -4.959500 -0.055596 10 1 0 3.080167 -5.430065 -0.968890 11 1 0 4.534678 -4.906249 -0.067935 12 1 0 3.112991 -5.528950 0.812059 13 7 0 2.883873 -3.565244 0.041301 14 6 0 3.348098 -2.773468 -1.171586 15 1 0 4.445313 -2.794096 -1.153665 16 1 0 2.979887 -3.313274 -2.053456 17 8 0 2.811150 -1.502754 -1.030122 18 1 0 3.067889 -0.941942 -1.775557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090528 0.000000 3 H 1.087691 1.786844 0.000000 4 H 1.089786 1.786970 1.793075 0.000000 5 C 2.470840 3.412789 2.698613 2.675931 0.000000 6 H 2.700594 3.694717 2.470732 3.033527 1.087707 7 H 3.412663 4.232346 3.694497 3.662685 1.090535 8 H 2.673874 3.662655 3.026862 2.415164 1.089787 9 C 2.469165 2.673085 3.406164 2.697490 2.469565 10 H 3.415043 3.672087 4.230820 3.688089 2.691998 11 H 2.690076 2.430756 3.670975 3.044419 3.415134 12 H 2.688777 3.008235 3.685061 2.456522 2.688156 13 N 1.512324 2.128875 2.125610 2.124202 1.512262 14 C 2.479155 2.704554 2.684065 3.418402 2.478791 15 H 2.679641 2.440788 3.021150 3.666178 3.406521 16 H 3.406915 3.682041 3.678829 4.215520 2.674772 17 O 2.779615 3.168840 2.403657 3.756303 2.784601 18 H 3.662694 3.889672 3.251582 4.679863 3.665305 6 7 8 9 10 6 H 0.000000 7 H 1.787043 0.000000 8 H 1.792951 1.787037 0.000000 9 C 3.406215 2.671333 2.700596 0.000000 10 H 3.671247 2.430605 3.050475 1.090448 0.000000 11 H 4.230388 3.671281 3.689838 1.090451 1.789332 12 H 3.685621 3.003700 2.458904 1.089829 1.783995 13 N 2.125304 2.128680 2.124438 1.506278 2.129923 14 C 2.681152 2.706154 3.418293 2.456354 2.677757 15 H 3.678709 3.680519 4.215605 2.625673 2.974240 16 H 3.010513 2.437500 3.663940 2.630283 2.380577 17 O 2.406756 3.179898 3.758355 3.647098 3.936991 18 H 3.251346 3.897846 4.680524 4.386537 4.560057 11 12 13 14 15 11 H 0.000000 12 H 1.784192 0.000000 13 N 2.129644 2.121957 0.000000 14 C 2.678577 3.403352 1.521022 0.000000 15 H 2.376549 3.621958 2.112039 1.097555 0.000000 16 H 2.982824 3.624654 2.112040 1.097572 1.796286 17 O 3.934480 4.437905 2.325318 1.386737 2.086460 18 H 4.558857 5.266729 3.196334 1.948791 2.390506 16 17 18 16 H 0.000000 17 O 2.086544 0.000000 18 H 2.389182 0.967521 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5735203 2.7356639 2.7256619 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 286.0189383285 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 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 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 and R2 ints in memory in canonical form, NReq=130225524. SCF Done: E(UB3LYP) = -289.393221108 A.U. after 7 cycles Convg = 0.2679D-08 -V/T = 2.0096 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000020313 -0.000009879 -0.000014981 2 1 -0.000009061 0.000001204 0.000008419 3 1 0.000016016 -0.000011811 0.000015286 4 1 -0.000000819 -0.000000784 0.000014279 5 6 0.000044151 0.000003381 0.000002770 6 1 -0.000008680 -0.000003440 -0.000004556 7 1 -0.000002478 -0.000000586 0.000012286 8 1 -0.000018472 0.000002969 0.000005695 9 6 -0.000022481 0.000042463 0.000001545 10 1 0.000001828 -0.000003006 -0.000002013 11 1 -0.000003726 -0.000002445 0.000002828 12 1 0.000000018 -0.000003702 -0.000004325 13 7 0.000015232 0.000015500 -0.000045402 14 6 0.000017398 -0.000041712 0.000019379 15 1 0.000001336 0.000019706 0.000003622 16 1 -0.000000560 0.000017366 -0.000004267 17 8 0.000014822 -0.000012233 -0.000028082 18 1 -0.000024212 -0.000012991 0.000017517 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045402 RMS 0.000016456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000039864 RMS 0.000011445 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= -4.81D-08 DEPred=-2.28D-07 R= 2.11D-01 Trust test= 2.11D-01 RLast= 9.63D-03 DXMaxT set to 5.37D-01 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00227 0.00231 0.00307 0.00574 0.01228 Eigenvalues --- 0.04682 0.04894 0.05117 0.05763 0.05825 Eigenvalues --- 0.05851 0.05877 0.05881 0.05898 0.06039 Eigenvalues --- 0.06173 0.09745 0.13364 0.14510 0.14678 Eigenvalues --- 0.15247 0.15898 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16027 0.16174 0.16243 0.16616 Eigenvalues --- 0.23126 0.26706 0.29222 0.29961 0.33013 Eigenvalues --- 0.34090 0.34145 0.34636 0.34649 0.34665 Eigenvalues --- 0.34672 0.34740 0.34804 0.34908 0.35170 Eigenvalues --- 0.35722 0.43883 0.50067 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-3.38501191D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.56815 0.42085 0.02280 -0.01084 -0.00096 Iteration 1 RMS(Cart)= 0.00065174 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06080 -0.00001 0.00001 -0.00003 -0.00002 2.06078 R2 2.05544 -0.00002 -0.00001 -0.00001 -0.00002 2.05541 R3 2.05940 0.00001 0.00002 0.00001 0.00002 2.05942 R4 2.85788 0.00001 0.00002 -0.00003 -0.00001 2.85787 R5 2.05547 0.00000 0.00000 -0.00001 -0.00001 2.05546 R6 2.06081 -0.00001 0.00000 -0.00003 -0.00002 2.06079 R7 2.05940 0.00001 0.00001 0.00001 0.00002 2.05942 R8 2.85776 -0.00001 0.00000 -0.00004 -0.00004 2.85772 R9 2.06065 0.00000 0.00002 -0.00002 0.00000 2.06065 R10 2.06065 0.00000 0.00002 -0.00002 -0.00001 2.06065 R11 2.05948 0.00000 0.00000 0.00000 0.00000 2.05948 R12 2.84645 -0.00004 -0.00008 -0.00002 -0.00010 2.84635 R13 2.87432 -0.00002 -0.00020 0.00011 -0.00009 2.87422 R14 2.07408 0.00000 0.00001 -0.00001 0.00000 2.07408 R15 2.07411 0.00000 0.00001 -0.00001 0.00000 2.07411 R16 2.62055 -0.00002 0.00004 -0.00008 -0.00004 2.62051 R17 1.82835 -0.00003 0.00002 -0.00009 -0.00006 1.82829 A1 1.92395 -0.00001 -0.00004 -0.00002 -0.00006 1.92389 A2 1.92140 -0.00001 -0.00003 -0.00003 -0.00007 1.92134 A3 1.89660 0.00000 0.00002 0.00000 0.00002 1.89662 A4 1.93498 -0.00001 -0.00003 -0.00004 -0.00007 1.93491 A5 1.89501 0.00003 0.00006 0.00005 0.00011 1.89512 A6 1.89099 0.00001 0.00002 0.00005 0.00007 1.89105 A7 1.92424 -0.00001 -0.00004 0.00000 -0.00005 1.92419 A8 1.93476 -0.00001 -0.00003 -0.00004 -0.00007 1.93469 A9 1.89465 0.00001 0.00003 0.00005 0.00008 1.89472 A10 1.92150 -0.00001 -0.00002 -0.00004 -0.00006 1.92144 A11 1.89640 0.00001 0.00003 0.00000 0.00003 1.89642 A12 1.89138 0.00002 0.00004 0.00004 0.00008 1.89146 A13 1.92442 0.00000 -0.00004 0.00001 -0.00002 1.92439 A14 1.91669 0.00000 -0.00002 -0.00002 -0.00003 1.91666 A15 1.90535 0.00000 0.00003 0.00000 0.00003 1.90537 A16 1.91700 0.00000 -0.00002 -0.00001 -0.00003 1.91697 A17 1.90496 0.00000 0.00003 -0.00001 0.00002 1.90498 A18 1.89508 0.00000 0.00002 0.00003 0.00004 1.89512 A19 1.91209 -0.00001 -0.00007 -0.00002 -0.00009 1.91201 A20 1.91579 -0.00001 -0.00006 0.00001 -0.00005 1.91574 A21 1.91341 0.00002 0.00012 0.00000 0.00012 1.91353 A22 1.91631 0.00000 -0.00006 0.00001 -0.00006 1.91625 A23 1.91306 0.00000 0.00006 0.00000 0.00006 1.91311 A24 1.89307 -0.00001 0.00001 0.00000 0.00002 1.89309 A25 1.85700 0.00002 0.00019 -0.00008 0.00011 1.85711 A26 1.85698 0.00001 0.00012 -0.00006 0.00006 1.85704 A27 1.85197 -0.00003 -0.00009 0.00002 -0.00006 1.85190 A28 1.91691 0.00000 -0.00007 0.00013 0.00006 1.91697 A29 1.98519 0.00001 0.00000 -0.00003 -0.00003 1.98516 A30 1.98530 -0.00001 -0.00011 -0.00001 -0.00012 1.98518 A31 1.92815 0.00002 0.00004 0.00007 0.00011 1.92826 D1 3.11783 0.00000 -0.00053 0.00009 -0.00043 3.11740 D2 1.01237 0.00000 -0.00037 0.00009 -0.00028 1.01209 D3 -1.06537 0.00000 -0.00042 0.00008 -0.00034 -1.06571 D4 -1.07250 0.00000 -0.00053 0.00010 -0.00043 -1.07293 D5 3.10522 0.00000 -0.00037 0.00009 -0.00027 3.10495 D6 1.02748 0.00000 -0.00043 0.00009 -0.00034 1.02715 D7 1.03038 0.00000 -0.00051 0.00011 -0.00041 1.02997 D8 -1.07509 0.00000 -0.00035 0.00010 -0.00025 -1.07534 D9 3.13036 0.00000 -0.00041 0.00010 -0.00032 3.13004 D10 1.07730 0.00001 0.00075 0.00020 0.00095 1.07825 D11 -3.10073 0.00000 0.00060 0.00020 0.00080 -3.09993 D12 -1.02290 0.00000 0.00061 0.00021 0.00082 -1.02208 D13 -3.11301 0.00001 0.00073 0.00022 0.00095 -3.11205 D14 -1.00786 0.00000 0.00058 0.00022 0.00080 -1.00705 D15 1.06998 0.00000 0.00059 0.00023 0.00082 1.07080 D16 -1.02532 0.00001 0.00075 0.00020 0.00094 -1.02438 D17 1.07983 0.00000 0.00059 0.00020 0.00079 1.08062 D18 -3.12552 0.00000 0.00061 0.00021 0.00081 -3.12471 D19 -3.14129 -0.00001 0.00011 -0.00014 -0.00004 -3.14132 D20 1.03899 0.00000 0.00027 -0.00013 0.00014 1.03912 D21 -1.05109 0.00001 0.00023 -0.00014 0.00009 -1.05100 D22 -1.03673 -0.00001 0.00010 -0.00014 -0.00004 -1.03676 D23 -3.13964 0.00001 0.00026 -0.00012 0.00014 -3.13950 D24 1.05347 0.00001 0.00022 -0.00013 0.00009 1.05356 D25 1.05266 -0.00001 0.00010 -0.00014 -0.00004 1.05262 D26 -1.05025 0.00001 0.00026 -0.00012 0.00014 -1.05011 D27 -3.14032 0.00001 0.00022 -0.00013 0.00009 -3.14023 D28 1.07470 -0.00001 -0.00118 -0.00004 -0.00122 1.07348 D29 3.11812 0.00001 -0.00111 0.00004 -0.00107 3.11705 D30 -1.04512 -0.00002 -0.00123 0.00002 -0.00121 -1.04633 D31 -3.10908 -0.00001 -0.00115 -0.00007 -0.00122 -3.11030 D32 -1.06567 0.00000 -0.00109 0.00002 -0.00107 -1.06674 D33 1.05427 -0.00002 -0.00120 -0.00001 -0.00121 1.05306 D34 -1.01698 -0.00001 -0.00119 -0.00005 -0.00124 -1.01822 D35 1.02644 0.00000 -0.00113 0.00003 -0.00109 1.02534 D36 -3.13681 -0.00002 -0.00124 0.00000 -0.00123 -3.13804 D37 -3.13953 0.00002 -0.00018 0.00059 0.00041 -3.13912 D38 1.10826 0.00000 -0.00035 0.00068 0.00033 1.10860 D39 -1.10410 0.00001 -0.00015 0.00053 0.00038 -1.10372 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.002444 0.001800 NO RMS Displacement 0.000652 0.001200 YES Predicted change in Energy=-8.858083D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.383086 -2.899685 1.304267 2 1 0 4.473387 -2.888611 1.285561 3 1 0 2.997113 -1.883297 1.336262 4 1 0 3.029286 -3.476263 2.158691 5 6 0 1.372977 -3.621908 0.062331 6 1 0 0.988685 -2.604722 0.089682 7 1 0 1.030373 -4.130678 -0.839344 8 1 0 1.062394 -4.177791 0.946747 9 6 0 3.445458 -4.959475 -0.055771 10 1 0 3.080020 -5.429869 -0.969151 11 1 0 4.534546 -4.906449 -0.068024 12 1 0 3.112704 -5.529021 0.811764 13 7 0 2.884006 -3.565178 0.041277 14 6 0 3.348337 -2.773362 -1.171483 15 1 0 4.445561 -2.793022 -1.152964 16 1 0 2.981020 -3.313570 -2.053479 17 8 0 2.810243 -1.503091 -1.030610 18 1 0 3.066596 -0.942262 -1.776122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090517 0.000000 3 H 1.087679 1.786788 0.000000 4 H 1.089797 1.786930 1.793033 0.000000 5 C 2.470739 3.412705 2.698794 2.675686 0.000000 6 H 2.700996 3.695114 2.471477 3.033881 1.087702 7 H 3.412575 4.232292 3.694868 3.662256 1.090523 8 H 2.673385 3.662192 3.026476 2.414459 1.089797 9 C 2.469074 2.672880 3.406118 2.697584 2.469455 10 H 3.414983 3.671946 4.230837 3.688163 2.691965 11 H 2.690008 2.430556 3.670854 3.044585 3.415048 12 H 2.688694 3.007941 3.685073 2.456621 2.688007 13 N 1.512318 2.128877 2.125677 2.124254 1.512240 14 C 2.479214 2.704826 2.684094 3.418468 2.478785 15 H 2.679219 2.440557 3.020240 3.666022 3.406578 16 H 3.406965 3.681975 3.679169 4.215587 2.675355 17 O 2.780337 3.170230 2.404488 3.756731 2.783818 18 H 3.663396 3.891175 3.252278 4.680311 3.664527 6 7 8 9 10 6 H 0.000000 7 H 1.786999 0.000000 8 H 1.792913 1.786999 0.000000 9 C 3.406134 2.670866 2.700938 0.000000 10 H 3.671003 2.430185 3.051095 1.090448 0.000000 11 H 4.230360 3.670964 3.690059 1.090447 1.789313 12 H 3.685700 3.002935 2.459231 1.089827 1.783972 13 N 2.125337 2.128670 2.124486 1.506225 2.129897 14 C 2.680846 2.706580 3.418311 2.456285 2.677679 15 H 3.678263 3.681194 4.215708 2.626321 2.975140 16 H 3.010814 2.438608 3.664608 2.629742 2.379977 17 O 2.405560 3.179423 3.757517 3.646971 3.936514 18 H 3.250033 3.897403 4.679689 4.386473 4.559606 11 12 13 14 15 11 H 0.000000 12 H 1.784168 0.000000 13 N 2.129610 2.121941 0.000000 14 C 2.678577 3.403300 1.520974 0.000000 15 H 2.377307 3.622479 2.112082 1.097557 0.000000 16 H 2.982069 3.624249 2.112041 1.097571 1.796324 17 O 3.934798 4.437785 2.325206 1.386715 2.086422 18 H 4.559304 5.266653 3.196242 1.948819 2.390645 16 17 18 16 H 0.000000 17 O 2.086446 0.000000 18 H 2.389006 0.967489 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5736247 2.7357928 2.7257366 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 286.0229949680 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 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 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 and R2 ints in memory in canonical form, NReq=130225524. SCF Done: E(UB3LYP) = -289.393221204 A.U. after 6 cycles Convg = 0.6322D-08 -V/T = 2.0096 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002760 -0.000001964 -0.000005230 2 1 -0.000000307 -0.000000407 0.000003414 3 1 0.000000172 -0.000000998 0.000002251 4 1 -0.000001582 -0.000000519 0.000002334 5 6 0.000006066 0.000000711 -0.000000517 6 1 -0.000000598 -0.000001724 -0.000000406 7 1 -0.000001582 -0.000000659 -0.000000572 8 1 -0.000002723 -0.000001361 -0.000000548 9 6 -0.000005375 0.000013435 0.000000319 10 1 0.000001059 -0.000001102 -0.000001060 11 1 0.000001358 -0.000001341 0.000000972 12 1 -0.000000208 -0.000001161 -0.000000958 13 7 -0.000002265 -0.000000617 -0.000006366 14 6 0.000003438 -0.000021119 -0.000004111 15 1 -0.000001008 0.000004401 0.000006879 16 1 0.000002754 0.000006672 -0.000000684 17 8 0.000013863 0.000008352 0.000011018 18 1 -0.000010303 -0.000000597 -0.000006736 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021119 RMS 0.000005297 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000010306 RMS 0.000002405 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= -9.63D-08 DEPred=-8.86D-08 R= 1.09D+00 Trust test= 1.09D+00 RLast= 4.57D-03 DXMaxT set to 5.37D-01 ITU= 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00227 0.00234 0.00316 0.00603 0.00930 Eigenvalues --- 0.04695 0.04907 0.05182 0.05763 0.05792 Eigenvalues --- 0.05850 0.05876 0.05882 0.05887 0.06015 Eigenvalues --- 0.06255 0.10279 0.13364 0.14545 0.14747 Eigenvalues --- 0.14887 0.15906 0.15997 0.16000 0.16000 Eigenvalues --- 0.16001 0.16021 0.16221 0.16276 0.16631 Eigenvalues --- 0.23144 0.26835 0.29241 0.29844 0.33122 Eigenvalues --- 0.34030 0.34144 0.34636 0.34654 0.34665 Eigenvalues --- 0.34740 0.34750 0.34804 0.34888 0.35186 Eigenvalues --- 0.35693 0.44150 0.50540 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-2.54267647D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.17885 -0.13285 -0.04703 0.00362 -0.00259 Iteration 1 RMS(Cart)= 0.00015492 RMS(Int)= 0.00000006 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 2.06078 0.00000 0.00000 0.00000 0.00000 2.06078 R2 2.05541 0.00000 0.00000 0.00000 0.00000 2.05541 R3 2.05942 0.00000 0.00000 0.00000 0.00001 2.05942 R4 2.85787 0.00000 -0.00001 -0.00001 -0.00001 2.85785 R5 2.05546 0.00000 0.00000 0.00000 0.00000 2.05546 R6 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R7 2.05942 0.00000 0.00000 0.00000 0.00001 2.05942 R8 2.85772 0.00000 -0.00001 -0.00001 -0.00002 2.85770 R9 2.06065 0.00000 0.00000 0.00000 0.00000 2.06065 R10 2.06065 0.00000 0.00000 0.00000 0.00000 2.06065 R11 2.05948 0.00000 0.00000 0.00000 0.00000 2.05948 R12 2.84635 -0.00001 -0.00001 -0.00003 -0.00004 2.84631 R13 2.87422 0.00000 0.00001 0.00003 0.00004 2.87427 R14 2.07408 0.00000 0.00000 -0.00001 -0.00001 2.07408 R15 2.07411 0.00000 0.00000 -0.00001 -0.00001 2.07410 R16 2.62051 0.00001 -0.00002 0.00000 -0.00002 2.62049 R17 1.82829 0.00000 -0.00001 0.00000 -0.00001 1.82828 A1 1.92389 0.00000 -0.00001 0.00000 -0.00001 1.92388 A2 1.92134 0.00000 -0.00001 -0.00001 -0.00002 1.92132 A3 1.89662 0.00000 0.00000 0.00002 0.00002 1.89664 A4 1.93491 0.00000 -0.00001 -0.00001 -0.00002 1.93489 A5 1.89512 0.00000 0.00001 0.00001 0.00002 1.89514 A6 1.89105 0.00000 0.00001 0.00000 0.00001 1.89106 A7 1.92419 0.00000 -0.00001 0.00001 0.00000 1.92419 A8 1.93469 0.00000 -0.00001 -0.00001 -0.00002 1.93467 A9 1.89472 0.00000 0.00001 0.00000 0.00001 1.89473 A10 1.92144 0.00000 -0.00001 -0.00002 -0.00002 1.92141 A11 1.89642 0.00000 0.00000 0.00002 0.00002 1.89645 A12 1.89146 0.00000 0.00001 0.00001 0.00002 1.89148 A13 1.92439 0.00000 0.00000 0.00000 0.00000 1.92439 A14 1.91666 0.00000 0.00000 -0.00001 -0.00001 1.91665 A15 1.90537 0.00000 0.00000 0.00001 0.00001 1.90538 A16 1.91697 0.00000 0.00000 -0.00001 -0.00001 1.91696 A17 1.90498 0.00000 0.00000 0.00001 0.00001 1.90499 A18 1.89512 0.00000 0.00000 0.00000 0.00000 1.89512 A19 1.91201 0.00000 -0.00001 0.00001 0.00000 1.91200 A20 1.91574 0.00000 0.00000 0.00000 -0.00001 1.91573 A21 1.91353 0.00000 0.00001 -0.00001 0.00000 1.91354 A22 1.91625 0.00000 0.00000 0.00000 0.00000 1.91625 A23 1.91311 0.00000 0.00001 0.00002 0.00002 1.91314 A24 1.89309 0.00000 0.00000 -0.00002 -0.00002 1.89307 A25 1.85711 0.00000 0.00000 -0.00002 -0.00001 1.85709 A26 1.85704 0.00000 0.00000 0.00000 0.00000 1.85704 A27 1.85190 0.00000 -0.00001 -0.00001 -0.00003 1.85188 A28 1.91697 0.00000 0.00001 0.00005 0.00006 1.91704 A29 1.98516 0.00000 0.00000 -0.00002 -0.00002 1.98514 A30 1.98518 0.00000 -0.00001 0.00000 -0.00001 1.98518 A31 1.92826 0.00000 0.00002 0.00002 0.00003 1.92830 D1 3.11740 0.00000 -0.00007 -0.00004 -0.00011 3.11729 D2 1.01209 0.00000 -0.00006 -0.00005 -0.00010 1.01198 D3 -1.06571 0.00000 -0.00006 -0.00002 -0.00008 -1.06579 D4 -1.07293 0.00000 -0.00007 -0.00003 -0.00010 -1.07302 D5 3.10495 0.00000 -0.00006 -0.00003 -0.00009 3.10486 D6 1.02715 0.00000 -0.00006 -0.00001 -0.00007 1.02708 D7 1.02997 0.00000 -0.00007 -0.00004 -0.00010 1.02987 D8 -1.07534 0.00000 -0.00005 -0.00004 -0.00010 -1.07544 D9 3.13004 0.00000 -0.00006 -0.00002 -0.00007 3.12997 D10 1.07825 0.00000 0.00014 -0.00006 0.00008 1.07833 D11 -3.09993 0.00000 0.00013 -0.00006 0.00007 -3.09986 D12 -1.02208 0.00000 0.00013 -0.00007 0.00006 -1.02201 D13 -3.11205 0.00000 0.00014 -0.00004 0.00010 -3.11196 D14 -1.00705 0.00000 0.00013 -0.00004 0.00009 -1.00696 D15 1.07080 0.00000 0.00013 -0.00005 0.00008 1.07088 D16 -1.02438 0.00000 0.00014 -0.00005 0.00009 -1.02429 D17 1.08062 0.00000 0.00013 -0.00005 0.00008 1.08070 D18 -3.12471 0.00000 0.00013 -0.00005 0.00007 -3.12464 D19 -3.14132 0.00000 -0.00002 0.00012 0.00010 -3.14122 D20 1.03912 0.00000 0.00000 0.00011 0.00011 1.03923 D21 -1.05100 0.00000 -0.00001 0.00010 0.00009 -1.05091 D22 -1.03676 0.00000 -0.00002 0.00013 0.00011 -1.03665 D23 -3.13950 0.00000 0.00000 0.00012 0.00012 -3.13938 D24 1.05356 0.00000 -0.00001 0.00011 0.00010 1.05367 D25 1.05262 0.00000 -0.00002 0.00012 0.00011 1.05273 D26 -1.05011 0.00000 0.00000 0.00012 0.00012 -1.05000 D27 -3.14023 0.00000 -0.00001 0.00010 0.00010 -3.14014 D28 1.07348 0.00000 -0.00008 0.00001 -0.00007 1.07342 D29 3.11705 0.00000 -0.00006 0.00006 0.00000 3.11705 D30 -1.04633 0.00000 -0.00007 0.00005 -0.00002 -1.04635 D31 -3.11030 0.00000 -0.00008 0.00003 -0.00005 -3.11036 D32 -1.06674 0.00000 -0.00006 0.00007 0.00001 -1.06673 D33 1.05306 0.00000 -0.00007 0.00006 -0.00001 1.05306 D34 -1.01822 0.00000 -0.00008 0.00003 -0.00005 -1.01827 D35 1.02534 0.00000 -0.00006 0.00008 0.00002 1.02536 D36 -3.13804 0.00000 -0.00007 0.00007 0.00000 -3.13804 D37 -3.13912 0.00001 0.00009 0.00077 0.00086 -3.13826 D38 1.10860 0.00001 0.00010 0.00081 0.00090 1.10950 D39 -1.10372 0.00001 0.00008 0.00076 0.00084 -1.10288 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000989 0.001800 YES RMS Displacement 0.000155 0.001200 YES Predicted change in Energy=-1.056011D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0905 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0877 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0898 -DE/DX = 0.0 ! ! R4 R(1,13) 1.5123 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0877 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0905 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0898 -DE/DX = 0.0 ! ! R8 R(5,13) 1.5122 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0904 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0904 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0898 -DE/DX = 0.0 ! ! R12 R(9,13) 1.5062 -DE/DX = 0.0 ! ! R13 R(13,14) 1.521 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0976 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0976 -DE/DX = 0.0 ! ! R16 R(14,17) 1.3867 -DE/DX = 0.0 ! ! R17 R(17,18) 0.9675 -DE/DX = 0.0 ! ! A1 A(2,1,3) 110.2309 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.0844 -DE/DX = 0.0 ! ! A3 A(2,1,13) 108.6683 -DE/DX = 0.0 ! ! A4 A(3,1,4) 110.8624 -DE/DX = 0.0 ! ! A5 A(3,1,13) 108.5822 -DE/DX = 0.0 ! ! A6 A(4,1,13) 108.3494 -DE/DX = 0.0 ! ! A7 A(6,5,7) 110.2481 -DE/DX = 0.0 ! ! A8 A(6,5,8) 110.8495 -DE/DX = 0.0 ! ! A9 A(6,5,13) 108.5596 -DE/DX = 0.0 ! ! A10 A(7,5,8) 110.0903 -DE/DX = 0.0 ! ! A11 A(7,5,13) 108.6571 -DE/DX = 0.0 ! ! A12 A(8,5,13) 108.3727 -DE/DX = 0.0 ! ! A13 A(10,9,11) 110.2595 -DE/DX = 0.0 ! ! A14 A(10,9,12) 109.8164 -DE/DX = 0.0 ! ! A15 A(10,9,13) 109.1699 -DE/DX = 0.0 ! ! A16 A(11,9,12) 109.8345 -DE/DX = 0.0 ! ! A17 A(11,9,13) 109.1474 -DE/DX = 0.0 ! ! A18 A(12,9,13) 108.5823 -DE/DX = 0.0 ! ! A19 A(1,13,5) 109.5498 -DE/DX = 0.0 ! ! A20 A(1,13,9) 109.7638 -DE/DX = 0.0 ! ! A21 A(1,13,14) 109.6374 -DE/DX = 0.0 ! ! A22 A(5,13,9) 109.7932 -DE/DX = 0.0 ! ! A23 A(5,13,14) 109.6134 -DE/DX = 0.0 ! ! A24 A(9,13,14) 108.466 -DE/DX = 0.0 ! ! A25 A(13,14,15) 106.4043 -DE/DX = 0.0 ! ! A26 A(13,14,16) 106.4005 -DE/DX = 0.0 ! ! A27 A(13,14,17) 106.1063 -DE/DX = 0.0 ! ! A28 A(15,14,16) 109.8345 -DE/DX = 0.0 ! ! A29 A(15,14,17) 113.7416 -DE/DX = 0.0 ! ! A30 A(16,14,17) 113.7426 -DE/DX = 0.0 ! ! A31 A(14,17,18) 110.4814 -DE/DX = 0.0 ! ! D1 D(2,1,13,5) 178.6137 -DE/DX = 0.0 ! ! D2 D(2,1,13,9) 57.9883 -DE/DX = 0.0 ! ! D3 D(2,1,13,14) -61.0609 -DE/DX = 0.0 ! ! D4 D(3,1,13,5) -61.4742 -DE/DX = 0.0 ! ! D5 D(3,1,13,9) 177.9004 -DE/DX = 0.0 ! ! D6 D(3,1,13,14) 58.8512 -DE/DX = 0.0 ! ! D7 D(4,1,13,5) 59.0129 -DE/DX = 0.0 ! ! D8 D(4,1,13,9) -61.6125 -DE/DX = 0.0 ! ! D9 D(4,1,13,14) 179.3383 -DE/DX = 0.0 ! ! D10 D(6,5,13,1) 61.7793 -DE/DX = 0.0 ! ! D11 D(6,5,13,9) -177.613 -DE/DX = 0.0 ! ! D12 D(6,5,13,14) -58.5606 -DE/DX = 0.0 ! ! D13 D(7,5,13,1) -178.3075 -DE/DX = 0.0 ! ! D14 D(7,5,13,9) -57.6999 -DE/DX = 0.0 ! ! D15 D(7,5,13,14) 61.3525 -DE/DX = 0.0 ! ! D16 D(8,5,13,1) -58.6927 -DE/DX = 0.0 ! ! D17 D(8,5,13,9) 61.915 -DE/DX = 0.0 ! ! D18 D(8,5,13,14) -179.0327 -DE/DX = 0.0 ! ! D19 D(10,9,13,1) -179.9846 -DE/DX = 0.0 ! ! D20 D(10,9,13,5) 59.5374 -DE/DX = 0.0 ! ! D21 D(10,9,13,14) -60.2177 -DE/DX = 0.0 ! ! D22 D(11,9,13,1) -59.4022 -DE/DX = 0.0 ! ! D23 D(11,9,13,5) -179.8803 -DE/DX = 0.0 ! ! D24 D(11,9,13,14) 60.3647 -DE/DX = 0.0 ! ! D25 D(12,9,13,1) 60.311 -DE/DX = 0.0 ! ! D26 D(12,9,13,5) -60.1671 -DE/DX = 0.0 ! ! D27 D(12,9,13,14) -179.9222 -DE/DX = 0.0 ! ! D28 D(1,13,14,15) 61.506 -DE/DX = 0.0 ! ! D29 D(1,13,14,16) 178.5937 -DE/DX = 0.0 ! ! D30 D(1,13,14,17) -59.9505 -DE/DX = 0.0 ! ! D31 D(5,13,14,15) -178.2073 -DE/DX = 0.0 ! ! D32 D(5,13,14,16) -61.1196 -DE/DX = 0.0 ! ! D33 D(5,13,14,17) 60.3362 -DE/DX = 0.0 ! ! D34 D(9,13,14,15) -58.3399 -DE/DX = 0.0 ! ! D35 D(9,13,14,16) 58.7478 -DE/DX = 0.0 ! ! D36 D(9,13,14,17) -179.7964 -DE/DX = 0.0 ! ! D37 D(13,14,17,18) -179.8581 -DE/DX = 0.0 ! ! D38 D(15,14,17,18) 63.518 -DE/DX = 0.0 ! ! D39 D(16,14,17,18) -63.2383 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.383086 -2.899685 1.304267 2 1 0 4.473387 -2.888611 1.285561 3 1 0 2.997113 -1.883297 1.336262 4 1 0 3.029286 -3.476263 2.158691 5 6 0 1.372977 -3.621908 0.062331 6 1 0 0.988685 -2.604722 0.089682 7 1 0 1.030373 -4.130678 -0.839344 8 1 0 1.062394 -4.177791 0.946747 9 6 0 3.445458 -4.959475 -0.055771 10 1 0 3.080020 -5.429869 -0.969151 11 1 0 4.534546 -4.906449 -0.068024 12 1 0 3.112704 -5.529021 0.811764 13 7 0 2.884006 -3.565178 0.041277 14 6 0 3.348337 -2.773362 -1.171483 15 1 0 4.445561 -2.793022 -1.152964 16 1 0 2.981020 -3.313570 -2.053479 17 8 0 2.810243 -1.503091 -1.030610 18 1 0 3.066596 -0.942262 -1.776122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090517 0.000000 3 H 1.087679 1.786788 0.000000 4 H 1.089797 1.786930 1.793033 0.000000 5 C 2.470739 3.412705 2.698794 2.675686 0.000000 6 H 2.700996 3.695114 2.471477 3.033881 1.087702 7 H 3.412575 4.232292 3.694868 3.662256 1.090523 8 H 2.673385 3.662192 3.026476 2.414459 1.089797 9 C 2.469074 2.672880 3.406118 2.697584 2.469455 10 H 3.414983 3.671946 4.230837 3.688163 2.691965 11 H 2.690008 2.430556 3.670854 3.044585 3.415048 12 H 2.688694 3.007941 3.685073 2.456621 2.688007 13 N 1.512318 2.128877 2.125677 2.124254 1.512240 14 C 2.479214 2.704826 2.684094 3.418468 2.478785 15 H 2.679219 2.440557 3.020240 3.666022 3.406578 16 H 3.406965 3.681975 3.679169 4.215587 2.675355 17 O 2.780337 3.170230 2.404488 3.756731 2.783818 18 H 3.663396 3.891175 3.252278 4.680311 3.664527 6 7 8 9 10 6 H 0.000000 7 H 1.786999 0.000000 8 H 1.792913 1.786999 0.000000 9 C 3.406134 2.670866 2.700938 0.000000 10 H 3.671003 2.430185 3.051095 1.090448 0.000000 11 H 4.230360 3.670964 3.690059 1.090447 1.789313 12 H 3.685700 3.002935 2.459231 1.089827 1.783972 13 N 2.125337 2.128670 2.124486 1.506225 2.129897 14 C 2.680846 2.706580 3.418311 2.456285 2.677679 15 H 3.678263 3.681194 4.215708 2.626321 2.975140 16 H 3.010814 2.438608 3.664608 2.629742 2.379977 17 O 2.405560 3.179423 3.757517 3.646971 3.936514 18 H 3.250033 3.897403 4.679689 4.386473 4.559606 11 12 13 14 15 11 H 0.000000 12 H 1.784168 0.000000 13 N 2.129610 2.121941 0.000000 14 C 2.678577 3.403300 1.520974 0.000000 15 H 2.377307 3.622479 2.112082 1.097557 0.000000 16 H 2.982069 3.624249 2.112041 1.097571 1.796324 17 O 3.934798 4.437785 2.325206 1.386715 2.086422 18 H 4.559304 5.266653 3.196242 1.948819 2.390645 16 17 18 16 H 0.000000 17 O 2.086446 0.000000 18 H 2.389006 0.967489 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5736247 2.7357928 2.7257366 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.34189 -14.64137 -10.46952 -10.41282 -10.40389 Alpha occ. eigenvalues -- -10.40385 -1.23884 -1.17382 -0.92216 -0.91704 Alpha occ. eigenvalues -- -0.90693 -0.79691 -0.73181 -0.69966 -0.69918 Alpha occ. eigenvalues -- -0.66102 -0.63922 -0.60273 -0.58960 -0.58422 Alpha occ. eigenvalues -- -0.57460 -0.57120 -0.57099 -0.54091 -0.46628 Alpha virt. eigenvalues -- -0.11994 -0.09180 -0.06443 -0.06432 -0.05992 Alpha virt. eigenvalues -- -0.04475 -0.02454 -0.01987 -0.01406 -0.00500 Alpha virt. eigenvalues -- -0.00466 0.00334 0.01531 0.02203 0.04011 Alpha virt. eigenvalues -- 0.05270 0.06473 0.29044 0.29933 0.30277 Alpha virt. eigenvalues -- 0.32438 0.33186 0.37565 0.42039 0.42700 Alpha virt. eigenvalues -- 0.47068 0.52043 0.55411 0.55676 0.57982 Alpha virt. eigenvalues -- 0.62189 0.62457 0.63975 0.67182 0.67430 Alpha virt. eigenvalues -- 0.69170 0.70029 0.71258 0.72178 0.72899 Alpha virt. eigenvalues -- 0.73568 0.74558 0.75320 0.78067 0.78478 Alpha virt. eigenvalues -- 0.84835 0.89321 1.00391 1.04520 1.13606 Alpha virt. eigenvalues -- 1.16080 1.24954 1.28001 1.29345 1.31149 Alpha virt. eigenvalues -- 1.31234 1.41964 1.45000 1.56039 1.62157 Alpha virt. eigenvalues -- 1.62395 1.63679 1.64526 1.65719 1.67062 Alpha virt. eigenvalues -- 1.68236 1.70872 1.76668 1.79018 1.82912 Alpha virt. eigenvalues -- 1.82930 1.84634 1.86846 1.86989 1.88232 Alpha virt. eigenvalues -- 1.91251 1.91981 1.92630 1.92943 1.93533 Alpha virt. eigenvalues -- 1.97066 2.09943 2.11730 2.15818 2.21492 Alpha virt. eigenvalues -- 2.23435 2.23952 2.35179 2.37441 2.40699 Alpha virt. eigenvalues -- 2.43399 2.45106 2.46861 2.46963 2.47479 Alpha virt. eigenvalues -- 2.49902 2.50751 2.54040 2.63356 2.67351 Alpha virt. eigenvalues -- 2.68963 2.70131 2.71334 2.74382 2.74613 Alpha virt. eigenvalues -- 2.75403 2.83451 2.98222 3.04617 3.05592 Alpha virt. eigenvalues -- 3.07431 3.21432 3.22079 3.23067 3.24385 Alpha virt. eigenvalues -- 3.24904 3.28045 3.31194 3.32479 3.83864 Alpha virt. eigenvalues -- 4.00481 4.32686 4.33577 4.34324 4.34535 Beta occ. eigenvalues -- -19.34189 -14.64137 -10.46952 -10.41282 -10.40389 Beta occ. eigenvalues -- -10.40385 -1.23884 -1.17382 -0.92216 -0.91704 Beta occ. eigenvalues -- -0.90693 -0.79691 -0.73181 -0.69966 -0.69918 Beta occ. eigenvalues -- -0.66102 -0.63922 -0.60273 -0.58960 -0.58422 Beta occ. eigenvalues -- -0.57460 -0.57120 -0.57099 -0.54091 -0.46628 Beta virt. eigenvalues -- -0.11994 -0.09180 -0.06443 -0.06432 -0.05992 Beta virt. eigenvalues -- -0.04475 -0.02454 -0.01987 -0.01406 -0.00500 Beta virt. eigenvalues -- -0.00466 0.00334 0.01531 0.02203 0.04011 Beta virt. eigenvalues -- 0.05270 0.06473 0.29044 0.29933 0.30277 Beta virt. eigenvalues -- 0.32438 0.33186 0.37565 0.42039 0.42700 Beta virt. eigenvalues -- 0.47068 0.52043 0.55411 0.55676 0.57982 Beta virt. eigenvalues -- 0.62189 0.62457 0.63975 0.67182 0.67430 Beta virt. eigenvalues -- 0.69170 0.70029 0.71258 0.72178 0.72899 Beta virt. eigenvalues -- 0.73568 0.74558 0.75320 0.78067 0.78478 Beta virt. eigenvalues -- 0.84835 0.89321 1.00391 1.04520 1.13606 Beta virt. eigenvalues -- 1.16080 1.24954 1.28001 1.29345 1.31149 Beta virt. eigenvalues -- 1.31234 1.41964 1.45000 1.56039 1.62157 Beta virt. eigenvalues -- 1.62395 1.63679 1.64526 1.65719 1.67062 Beta virt. eigenvalues -- 1.68236 1.70872 1.76668 1.79018 1.82912 Beta virt. eigenvalues -- 1.82930 1.84634 1.86846 1.86989 1.88232 Beta virt. eigenvalues -- 1.91251 1.91981 1.92630 1.92943 1.93533 Beta virt. eigenvalues -- 1.97066 2.09943 2.11730 2.15818 2.21492 Beta virt. eigenvalues -- 2.23435 2.23952 2.35179 2.37441 2.40699 Beta virt. eigenvalues -- 2.43399 2.45106 2.46861 2.46963 2.47479 Beta virt. eigenvalues -- 2.49902 2.50751 2.54040 2.63356 2.67351 Beta virt. eigenvalues -- 2.68963 2.70131 2.71334 2.74382 2.74613 Beta virt. eigenvalues -- 2.75403 2.83451 2.98222 3.04617 3.05592 Beta virt. eigenvalues -- 3.07431 3.21432 3.22079 3.23067 3.24385 Beta virt. eigenvalues -- 3.24904 3.28045 3.31194 3.32479 3.83864 Beta virt. eigenvalues -- 4.00481 4.32686 4.33577 4.34324 4.34535 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.939401 0.387622 0.390788 0.390326 -0.046408 -0.002411 2 H 0.387622 0.510584 -0.021443 -0.024517 0.003830 0.000030 3 H 0.390788 -0.021443 0.467604 -0.021777 -0.002372 0.002615 4 H 0.390326 -0.024517 -0.021777 0.505979 -0.003561 -0.000404 5 C -0.046408 0.003830 -0.002372 -0.003561 4.939648 0.390732 6 H -0.002411 0.000030 0.002615 -0.000404 0.390732 0.467731 7 H 0.003832 -0.000202 0.000031 0.000045 0.387631 -0.021469 8 H -0.003523 0.000046 -0.000412 0.003270 0.390369 -0.021763 9 C -0.042145 -0.002984 0.003519 -0.003228 -0.042070 0.003524 10 H 0.004012 0.000013 -0.000179 0.000023 -0.003454 0.000012 11 H -0.003430 0.003298 0.000013 -0.000397 0.004011 -0.000180 12 H -0.003038 -0.000418 0.000018 0.003160 -0.002994 0.000019 13 N 0.228417 -0.029477 -0.027486 -0.029403 0.228396 -0.027565 14 C -0.038968 -0.002187 -0.005768 0.003906 -0.038931 -0.005750 15 H -0.007940 0.004091 -0.000179 -0.000084 0.005094 0.000280 16 H 0.005105 -0.000080 0.000271 -0.000135 -0.007932 -0.000205 17 O -0.002351 -0.000702 0.010232 0.000198 -0.002481 0.010353 18 H 0.000176 -0.000026 -0.000240 0.000000 0.000178 -0.000246 7 8 9 10 11 12 1 C 0.003832 -0.003523 -0.042145 0.004012 -0.003430 -0.003038 2 H -0.000202 0.000046 -0.002984 0.000013 0.003298 -0.000418 3 H 0.000031 -0.000412 0.003519 -0.000179 0.000013 0.000018 4 H 0.000045 0.003270 -0.003228 0.000023 -0.000397 0.003160 5 C 0.387631 0.390369 -0.042070 -0.003454 0.004011 -0.002994 6 H -0.021469 -0.021763 0.003524 0.000012 -0.000180 0.000019 7 H 0.510654 -0.024482 -0.002977 0.003299 0.000015 -0.000426 8 H -0.024482 0.505706 -0.003227 -0.000387 0.000020 0.003147 9 C -0.002977 -0.003227 4.919744 0.388995 0.389027 0.392239 10 H 0.003299 -0.000387 0.388995 0.502815 -0.023724 -0.022791 11 H 0.000015 0.000020 0.389027 -0.023724 0.502747 -0.022767 12 H -0.000426 0.003147 0.392239 -0.022791 -0.022767 0.493744 13 N -0.029509 -0.029373 0.240280 -0.028907 -0.028929 -0.028191 14 C -0.002237 0.003902 -0.041627 -0.003399 -0.003447 0.003576 15 H -0.000080 -0.000136 -0.001125 -0.000783 0.004551 -0.000101 16 H 0.004105 -0.000080 -0.001208 0.004542 -0.000765 -0.000107 17 O -0.000679 0.000192 0.002133 0.000007 0.000006 -0.000078 18 H -0.000026 0.000000 -0.000130 -0.000003 -0.000003 0.000004 13 14 15 16 17 18 1 C 0.228417 -0.038968 -0.007940 0.005105 -0.002351 0.000176 2 H -0.029477 -0.002187 0.004091 -0.000080 -0.000702 -0.000026 3 H -0.027486 -0.005768 -0.000179 0.000271 0.010232 -0.000240 4 H -0.029403 0.003906 -0.000084 -0.000135 0.000198 0.000000 5 C 0.228396 -0.038931 0.005094 -0.007932 -0.002481 0.000178 6 H -0.027565 -0.005750 0.000280 -0.000205 0.010353 -0.000246 7 H -0.029509 -0.002237 -0.000080 0.004105 -0.000679 -0.000026 8 H -0.029373 0.003902 -0.000136 -0.000080 0.000192 0.000000 9 C 0.240280 -0.041627 -0.001125 -0.001208 0.002133 -0.000130 10 H -0.028907 -0.003399 -0.000783 0.004542 0.000007 -0.000003 11 H -0.028929 -0.003447 0.004551 -0.000765 0.000006 -0.000003 12 H -0.028191 0.003576 -0.000101 -0.000107 -0.000078 0.000004 13 N 6.878243 0.221599 -0.036537 -0.036419 -0.060058 0.004693 14 C 0.221599 4.703104 0.385499 0.385491 0.251827 -0.019185 15 H -0.036537 0.385499 0.577871 -0.046719 -0.036022 -0.002076 16 H -0.036419 0.385491 -0.046719 0.577761 -0.035936 -0.002120 17 O -0.060058 0.251827 -0.036022 -0.035936 8.082777 0.299663 18 H 0.004693 -0.019185 -0.002076 -0.002120 0.299663 0.356677 Mulliken atomic charges: 1 1 C -0.199467 2 H 0.172522 3 H 0.204766 4 H 0.176598 5 C -0.199686 6 H 0.204698 7 H 0.172475 8 H 0.176731 9 C -0.198739 10 H 0.179911 11 H 0.179954 12 H 0.185005 13 N -0.409774 14 C 0.202596 15 H 0.154396 16 H 0.154432 17 O -0.519083 18 H 0.362664 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.354419 5 C 0.354218 9 C 0.346132 13 N -0.409774 14 C 0.511424 17 O -0.156419 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Mulliken atomic spin densities: 1 1 C 0.000000 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 C 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 N 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 H 0.000000 Sum of Mulliken atomic spin densities = 0.00000 Electronic spatial extent (au): = 3933.7950 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 14.6175 Y= -16.7311 Z= -1.2806 Tot= 22.2540 Quadrupole moment (field-independent basis, Debye-Ang): XX= 13.2921 YY= 29.9913 ZZ= -26.7507 XY= -49.3969 XZ= -4.9738 YZ= 0.2134 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.7812 YY= 24.4804 ZZ= -32.2616 XY= -49.3969 XZ= -4.9738 YZ= 0.2134 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -135.2539 YYY= 79.1449 ZZZ= 4.5332 XYY= 89.6110 XXY= -45.7866 XXZ= -13.4162 XZZ= -74.5162 YZZ= 97.5888 YYZ= 5.4158 XYZ= 2.5109 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1327.8675 YYYY= -1426.0514 ZZZZ= -195.5976 XXXY= 439.5929 XXXZ= -23.5984 YYYX= 210.3100 YYYZ= -16.0647 ZZZX= 9.7625 ZZZY= -7.2306 XXYY= -135.1639 XXZZ= -275.8628 YYZZ= -408.4806 XXYZ= 8.1228 YYXZ= 11.1307 ZZXY= 281.3601 N-N= 2.860229949680D+02 E-N=-1.851388248193D+03 KE= 4.299586659953D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00000 0.00000 0.00000 0.00000 2 H(1) 0.00000 0.00000 0.00000 0.00000 3 H(1) 0.00000 0.00000 0.00000 0.00000 4 H(1) 0.00000 0.00000 0.00000 0.00000 5 C(13) 0.00000 0.00000 0.00000 0.00000 6 H(1) 0.00000 0.00000 0.00000 0.00000 7 H(1) 0.00000 0.00000 0.00000 0.00000 8 H(1) 0.00000 0.00000 0.00000 0.00000 9 C(13) 0.00000 0.00000 0.00000 0.00000 10 H(1) 0.00000 0.00000 0.00000 0.00000 11 H(1) 0.00000 0.00000 0.00000 0.00000 12 H(1) 0.00000 0.00000 0.00000 0.00000 13 N(14) 0.00000 0.00000 0.00000 0.00000 14 C(13) 0.00000 0.00000 0.00000 0.00000 15 H(1) 0.00000 0.00000 0.00000 0.00000 16 H(1) 0.00000 0.00000 0.00000 0.00000 17 O(17) 0.00000 0.00000 0.00000 0.00000 18 H(1) 0.00000 0.00000 0.00000 0.00000 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 4 Atom 0.000000 0.000000 0.000000 5 Atom 0.000000 0.000000 0.000000 6 Atom 0.000000 0.000000 0.000000 7 Atom 0.000000 0.000000 0.000000 8 Atom 0.000000 0.000000 0.000000 9 Atom 0.000000 0.000000 0.000000 10 Atom 0.000000 0.000000 0.000000 11 Atom 0.000000 0.000000 0.000000 12 Atom 0.000000 0.000000 0.000000 13 Atom 0.000000 0.000000 0.000000 14 Atom 0.000000 0.000000 0.000000 15 Atom 0.000000 0.000000 0.000000 16 Atom 0.000000 0.000000 0.000000 17 Atom 0.000000 0.000000 0.000000 18 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 4 Atom 0.000000 0.000000 0.000000 5 Atom 0.000000 0.000000 0.000000 6 Atom 0.000000 0.000000 0.000000 7 Atom 0.000000 0.000000 0.000000 8 Atom 0.000000 0.000000 0.000000 9 Atom 0.000000 0.000000 0.000000 10 Atom 0.000000 0.000000 0.000000 11 Atom 0.000000 0.000000 0.000000 12 Atom 0.000000 0.000000 0.000000 13 Atom 0.000000 0.000000 0.000000 14 Atom 0.000000 0.000000 0.000000 15 Atom 0.000000 0.000000 0.000000 16 Atom 0.000000 0.000000 0.000000 17 Atom 0.000000 0.000000 0.000000 18 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 2 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 5 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 6 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 7 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 8 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 9 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 10 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 11 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 12 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 13 N(14) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 14 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 15 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 16 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 17 O(17) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 18 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- 1\1\GINC-CX1-7-36-2\FOpt\UB3LYP\6-31G(d,p)\C4H12N1O1(1+)\SCAN-USER-1\2 1-Jan-2013\0\\# opt freq ub3lyp/6-31g(d,p) nosymm geom=connectivity\\C O1\\1,1\C,3.3830863219,-2.8996853442,1.3042669219\H,4.4733868077,-2.88 86110303,1.2855611607\H,2.997112868,-1.8832969627,1.3362622076\H,3.029 2858736,-3.476263498,2.1586910546\C,1.3729768569,-3.6219083187,0.06233 10567\H,0.9886848316,-2.6047223673,0.0896817481\H,1.0303733491,-4.1306 778026,-0.8393437349\H,1.0623942988,-4.1777906142,0.946746945\C,3.4454 575666,-4.9594753036,-0.0557710687\H,3.0800201215,-5.4298694024,-0.969 1505401\H,4.5345455406,-4.9064490498,-0.0680239047\H,3.1127041133,-5.5 290211572,0.8117636141\N,2.8840059661,-3.5651775296,0.0412766888\C,3.3 483368924,-2.7733619016,-1.1714830988\H,4.4455613659,-2.7930218073,-1. 1529642686\H,2.9810197192,-3.313569842,-2.0534787421\O,2.8102429499,-1 .5030911852,-1.030609948\H,3.0665955567,-0.9422618832,-1.7761220917\\V ersion=EM64L-G09RevC.01\HF=-289.3932212\S2=0.\S2-1=0.\S2A=0.\RMSD=6.32 2e-09\RMSF=5.297e-06\Dipole=0.3126065,-0.4841369,-0.2314814\Quadrupole =5.7851216,18.2005598,-23.9856814,-36.725412,-3.6979344,0.1586214\PG=C 01 [X(C4H12N1O1)]\\@ IF YOU WISH TO UNDERSTAND THE FRAGRANCE OF THE ROSE, OR THE TENACITY OF THE OAK; IF YOU ARE NOT SATISFIED UNTIL YOU KNOW THE SECRET PATHS BY WHICH THE SUNSHINE AND THE AIR ACHIEVE THESE WONDERS; IF YOU WISH TO SEE THE PATTERN WHICH UNDERLIES ONE LARGE FIELD OF HUMAN EXPERIENCE AND HUMAN MEASUREMENT, THEN TAKE UP CHEMISTRY. -- C. A. COULSON, 1973. Job cpu time: 0 days 0 hours 20 minutes 45.6 seconds. File lengths (MBytes): RWF= 21 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 21 18:16:30 2013. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,15=1,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=2/1,2,3; 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=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: chk.chk --- CO1 --- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. C,0,3.3830863219,-2.8996853442,1.3042669219 H,0,4.4733868077,-2.8886110303,1.2855611607 H,0,2.997112868,-1.8832969627,1.3362622076 H,0,3.0292858736,-3.476263498,2.1586910546 C,0,1.3729768569,-3.6219083187,0.0623310567 H,0,0.9886848316,-2.6047223673,0.0896817481 H,0,1.0303733491,-4.1306778026,-0.8393437349 H,0,1.0623942988,-4.1777906142,0.946746945 C,0,3.4454575666,-4.9594753036,-0.0557710687 H,0,3.0800201215,-5.4298694024,-0.9691505401 H,0,4.5345455406,-4.9064490498,-0.0680239047 H,0,3.1127041133,-5.5290211572,0.8117636141 N,0,2.8840059661,-3.5651775296,0.0412766888 C,0,3.3483368924,-2.7733619016,-1.1714830988 H,0,4.4455613659,-2.7930218073,-1.1529642686 H,0,2.9810197192,-3.313569842,-2.0534787421 O,0,2.8102429499,-1.5030911852,-1.030609948 H,0,3.0665955567,-0.9422618832,-1.7761220917 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0905 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0877 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0898 calculate D2E/DX2 analytically ! ! R4 R(1,13) 1.5123 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0877 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.0905 calculate D2E/DX2 analytically ! ! R7 R(5,8) 1.0898 calculate D2E/DX2 analytically ! ! R8 R(5,13) 1.5122 calculate D2E/DX2 analytically ! ! R9 R(9,10) 1.0904 calculate D2E/DX2 analytically ! ! R10 R(9,11) 1.0904 calculate D2E/DX2 analytically ! ! R11 R(9,12) 1.0898 calculate D2E/DX2 analytically ! ! R12 R(9,13) 1.5062 calculate D2E/DX2 analytically ! ! R13 R(13,14) 1.521 calculate D2E/DX2 analytically ! ! R14 R(14,15) 1.0976 calculate D2E/DX2 analytically ! ! R15 R(14,16) 1.0976 calculate D2E/DX2 analytically ! ! R16 R(14,17) 1.3867 calculate D2E/DX2 analytically ! ! R17 R(17,18) 0.9675 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 110.2309 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 110.0844 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 108.6683 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 110.8624 calculate D2E/DX2 analytically ! ! A5 A(3,1,13) 108.5822 calculate D2E/DX2 analytically ! ! A6 A(4,1,13) 108.3494 calculate D2E/DX2 analytically ! ! A7 A(6,5,7) 110.2481 calculate D2E/DX2 analytically ! ! A8 A(6,5,8) 110.8495 calculate D2E/DX2 analytically ! ! A9 A(6,5,13) 108.5596 calculate D2E/DX2 analytically ! ! A10 A(7,5,8) 110.0903 calculate D2E/DX2 analytically ! ! A11 A(7,5,13) 108.6571 calculate D2E/DX2 analytically ! ! A12 A(8,5,13) 108.3727 calculate D2E/DX2 analytically ! ! A13 A(10,9,11) 110.2595 calculate D2E/DX2 analytically ! ! A14 A(10,9,12) 109.8164 calculate D2E/DX2 analytically ! ! A15 A(10,9,13) 109.1699 calculate D2E/DX2 analytically ! ! A16 A(11,9,12) 109.8345 calculate D2E/DX2 analytically ! ! A17 A(11,9,13) 109.1474 calculate D2E/DX2 analytically ! ! A18 A(12,9,13) 108.5823 calculate D2E/DX2 analytically ! ! A19 A(1,13,5) 109.5498 calculate D2E/DX2 analytically ! ! A20 A(1,13,9) 109.7638 calculate D2E/DX2 analytically ! ! A21 A(1,13,14) 109.6374 calculate D2E/DX2 analytically ! ! A22 A(5,13,9) 109.7932 calculate D2E/DX2 analytically ! ! A23 A(5,13,14) 109.6134 calculate D2E/DX2 analytically ! ! A24 A(9,13,14) 108.466 calculate D2E/DX2 analytically ! ! A25 A(13,14,15) 106.4043 calculate D2E/DX2 analytically ! ! A26 A(13,14,16) 106.4005 calculate D2E/DX2 analytically ! ! A27 A(13,14,17) 106.1063 calculate D2E/DX2 analytically ! ! A28 A(15,14,16) 109.8345 calculate D2E/DX2 analytically ! ! A29 A(15,14,17) 113.7416 calculate D2E/DX2 analytically ! ! A30 A(16,14,17) 113.7426 calculate D2E/DX2 analytically ! ! A31 A(14,17,18) 110.4814 calculate D2E/DX2 analytically ! ! D1 D(2,1,13,5) 178.6137 calculate D2E/DX2 analytically ! ! D2 D(2,1,13,9) 57.9883 calculate D2E/DX2 analytically ! ! D3 D(2,1,13,14) -61.0609 calculate D2E/DX2 analytically ! ! D4 D(3,1,13,5) -61.4742 calculate D2E/DX2 analytically ! ! D5 D(3,1,13,9) 177.9004 calculate D2E/DX2 analytically ! ! D6 D(3,1,13,14) 58.8512 calculate D2E/DX2 analytically ! ! D7 D(4,1,13,5) 59.0129 calculate D2E/DX2 analytically ! ! D8 D(4,1,13,9) -61.6125 calculate D2E/DX2 analytically ! ! D9 D(4,1,13,14) 179.3383 calculate D2E/DX2 analytically ! ! D10 D(6,5,13,1) 61.7793 calculate D2E/DX2 analytically ! ! D11 D(6,5,13,9) -177.613 calculate D2E/DX2 analytically ! ! D12 D(6,5,13,14) -58.5606 calculate D2E/DX2 analytically ! ! D13 D(7,5,13,1) -178.3075 calculate D2E/DX2 analytically ! ! D14 D(7,5,13,9) -57.6999 calculate D2E/DX2 analytically ! ! D15 D(7,5,13,14) 61.3525 calculate D2E/DX2 analytically ! ! D16 D(8,5,13,1) -58.6927 calculate D2E/DX2 analytically ! ! D17 D(8,5,13,9) 61.915 calculate D2E/DX2 analytically ! ! D18 D(8,5,13,14) -179.0327 calculate D2E/DX2 analytically ! ! D19 D(10,9,13,1) -179.9846 calculate D2E/DX2 analytically ! ! D20 D(10,9,13,5) 59.5374 calculate D2E/DX2 analytically ! ! D21 D(10,9,13,14) -60.2177 calculate D2E/DX2 analytically ! ! D22 D(11,9,13,1) -59.4022 calculate D2E/DX2 analytically ! ! D23 D(11,9,13,5) -179.8803 calculate D2E/DX2 analytically ! ! D24 D(11,9,13,14) 60.3647 calculate D2E/DX2 analytically ! ! D25 D(12,9,13,1) 60.311 calculate D2E/DX2 analytically ! ! D26 D(12,9,13,5) -60.1671 calculate D2E/DX2 analytically ! ! D27 D(12,9,13,14) -179.9222 calculate D2E/DX2 analytically ! ! D28 D(1,13,14,15) 61.506 calculate D2E/DX2 analytically ! ! D29 D(1,13,14,16) 178.5937 calculate D2E/DX2 analytically ! ! D30 D(1,13,14,17) -59.9505 calculate D2E/DX2 analytically ! ! D31 D(5,13,14,15) -178.2073 calculate D2E/DX2 analytically ! ! D32 D(5,13,14,16) -61.1196 calculate D2E/DX2 analytically ! ! D33 D(5,13,14,17) 60.3362 calculate D2E/DX2 analytically ! ! D34 D(9,13,14,15) -58.3399 calculate D2E/DX2 analytically ! ! D35 D(9,13,14,16) 58.7478 calculate D2E/DX2 analytically ! ! D36 D(9,13,14,17) -179.7964 calculate D2E/DX2 analytically ! ! D37 D(13,14,17,18) -179.8581 calculate D2E/DX2 analytically ! ! D38 D(15,14,17,18) 63.518 calculate D2E/DX2 analytically ! ! D39 D(16,14,17,18) -63.2383 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 6 0 3.383086 -2.899685 1.304267 2 1 0 4.473387 -2.888611 1.285561 3 1 0 2.997113 -1.883297 1.336262 4 1 0 3.029286 -3.476263 2.158691 5 6 0 1.372977 -3.621908 0.062331 6 1 0 0.988685 -2.604722 0.089682 7 1 0 1.030373 -4.130678 -0.839344 8 1 0 1.062394 -4.177791 0.946747 9 6 0 3.445458 -4.959475 -0.055771 10 1 0 3.080020 -5.429869 -0.969151 11 1 0 4.534546 -4.906449 -0.068024 12 1 0 3.112704 -5.529021 0.811764 13 7 0 2.884006 -3.565178 0.041277 14 6 0 3.348337 -2.773362 -1.171483 15 1 0 4.445561 -2.793022 -1.152964 16 1 0 2.981020 -3.313570 -2.053479 17 8 0 2.810243 -1.503091 -1.030610 18 1 0 3.066596 -0.942262 -1.776122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090517 0.000000 3 H 1.087679 1.786788 0.000000 4 H 1.089797 1.786930 1.793033 0.000000 5 C 2.470739 3.412705 2.698794 2.675686 0.000000 6 H 2.700996 3.695114 2.471477 3.033881 1.087702 7 H 3.412575 4.232292 3.694868 3.662256 1.090523 8 H 2.673385 3.662192 3.026476 2.414459 1.089797 9 C 2.469074 2.672880 3.406118 2.697584 2.469455 10 H 3.414983 3.671946 4.230837 3.688163 2.691965 11 H 2.690008 2.430556 3.670854 3.044585 3.415048 12 H 2.688694 3.007941 3.685073 2.456621 2.688007 13 N 1.512318 2.128877 2.125677 2.124254 1.512240 14 C 2.479214 2.704826 2.684094 3.418468 2.478785 15 H 2.679219 2.440557 3.020240 3.666022 3.406578 16 H 3.406965 3.681975 3.679169 4.215587 2.675355 17 O 2.780337 3.170230 2.404488 3.756731 2.783818 18 H 3.663396 3.891175 3.252278 4.680311 3.664527 6 7 8 9 10 6 H 0.000000 7 H 1.786999 0.000000 8 H 1.792913 1.786999 0.000000 9 C 3.406134 2.670866 2.700938 0.000000 10 H 3.671003 2.430185 3.051095 1.090448 0.000000 11 H 4.230360 3.670964 3.690059 1.090447 1.789313 12 H 3.685700 3.002935 2.459231 1.089827 1.783972 13 N 2.125337 2.128670 2.124486 1.506225 2.129897 14 C 2.680846 2.706580 3.418311 2.456285 2.677679 15 H 3.678263 3.681194 4.215708 2.626321 2.975140 16 H 3.010814 2.438608 3.664608 2.629742 2.379977 17 O 2.405560 3.179423 3.757517 3.646971 3.936514 18 H 3.250033 3.897403 4.679689 4.386473 4.559606 11 12 13 14 15 11 H 0.000000 12 H 1.784168 0.000000 13 N 2.129610 2.121941 0.000000 14 C 2.678577 3.403300 1.520974 0.000000 15 H 2.377307 3.622479 2.112082 1.097557 0.000000 16 H 2.982069 3.624249 2.112041 1.097571 1.796324 17 O 3.934798 4.437785 2.325206 1.386715 2.086422 18 H 4.559304 5.266653 3.196242 1.948819 2.390645 16 17 18 16 H 0.000000 17 O 2.086446 0.000000 18 H 2.389006 0.967489 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5736247 2.7357928 2.7257366 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 286.0229949680 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 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 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 and R2 ints in memory in canonical form, NReq=130225524. SCF Done: E(UB3LYP) = -289.393221204 A.U. after 1 cycles Convg = 0.2404D-08 -V/T = 2.0096 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 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 and R2 ints in memory in canonical form, NReq=129092300. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5. 54 vectors produced by pass 0 Test12= 1.10D-14 1.75D-09 XBig12= 5.74D+01 1.74D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 1.10D-14 1.75D-09 XBig12= 2.77D+00 1.71D-01. 54 vectors produced by pass 2 Test12= 1.10D-14 1.75D-09 XBig12= 1.85D-02 2.55D-02. 54 vectors produced by pass 3 Test12= 1.10D-14 1.75D-09 XBig12= 2.81D-05 6.25D-04. 54 vectors produced by pass 4 Test12= 1.10D-14 1.75D-09 XBig12= 1.89D-08 1.41D-05. 15 vectors produced by pass 5 Test12= 1.10D-14 1.75D-09 XBig12= 1.10D-11 2.70D-07. 3 vectors produced by pass 6 Test12= 1.10D-14 1.75D-09 XBig12= 5.85D-15 6.92D-09. Inverted reduced A of dimension 288 with in-core refinement. Isotropic polarizability for W= 0.000000 51.33 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. ********************************************************************** Alpha occ. eigenvalues -- -19.34189 -14.64137 -10.46952 -10.41282 -10.40389 Alpha occ. eigenvalues -- -10.40385 -1.23884 -1.17382 -0.92216 -0.91704 Alpha occ. eigenvalues -- -0.90693 -0.79691 -0.73181 -0.69966 -0.69918 Alpha occ. eigenvalues -- -0.66102 -0.63922 -0.60274 -0.58960 -0.58422 Alpha occ. eigenvalues -- -0.57460 -0.57120 -0.57099 -0.54091 -0.46628 Alpha virt. eigenvalues -- -0.11994 -0.09180 -0.06443 -0.06432 -0.05992 Alpha virt. eigenvalues -- -0.04475 -0.02454 -0.01987 -0.01406 -0.00500 Alpha virt. eigenvalues -- -0.00466 0.00334 0.01531 0.02203 0.04011 Alpha virt. eigenvalues -- 0.05270 0.06473 0.29044 0.29933 0.30277 Alpha virt. eigenvalues -- 0.32438 0.33186 0.37565 0.42039 0.42700 Alpha virt. eigenvalues -- 0.47068 0.52043 0.55411 0.55676 0.57982 Alpha virt. eigenvalues -- 0.62189 0.62457 0.63975 0.67182 0.67430 Alpha virt. eigenvalues -- 0.69170 0.70029 0.71258 0.72178 0.72899 Alpha virt. eigenvalues -- 0.73568 0.74558 0.75320 0.78067 0.78478 Alpha virt. eigenvalues -- 0.84835 0.89321 1.00391 1.04520 1.13606 Alpha virt. eigenvalues -- 1.16080 1.24954 1.28001 1.29345 1.31149 Alpha virt. eigenvalues -- 1.31234 1.41964 1.45000 1.56039 1.62157 Alpha virt. eigenvalues -- 1.62395 1.63679 1.64526 1.65719 1.67062 Alpha virt. eigenvalues -- 1.68236 1.70872 1.76668 1.79018 1.82912 Alpha virt. eigenvalues -- 1.82930 1.84634 1.86846 1.86989 1.88232 Alpha virt. eigenvalues -- 1.91251 1.91981 1.92630 1.92943 1.93533 Alpha virt. eigenvalues -- 1.97066 2.09943 2.11730 2.15818 2.21492 Alpha virt. eigenvalues -- 2.23435 2.23952 2.35179 2.37441 2.40699 Alpha virt. eigenvalues -- 2.43399 2.45106 2.46861 2.46963 2.47479 Alpha virt. eigenvalues -- 2.49902 2.50751 2.54040 2.63356 2.67351 Alpha virt. eigenvalues -- 2.68963 2.70131 2.71334 2.74382 2.74613 Alpha virt. eigenvalues -- 2.75403 2.83451 2.98222 3.04617 3.05592 Alpha virt. eigenvalues -- 3.07431 3.21432 3.22079 3.23067 3.24385 Alpha virt. eigenvalues -- 3.24904 3.28045 3.31194 3.32479 3.83864 Alpha virt. eigenvalues -- 4.00481 4.32686 4.33577 4.34324 4.34535 Beta occ. eigenvalues -- -19.34189 -14.64137 -10.46952 -10.41282 -10.40389 Beta occ. eigenvalues -- -10.40385 -1.23884 -1.17382 -0.92216 -0.91704 Beta occ. eigenvalues -- -0.90693 -0.79691 -0.73181 -0.69966 -0.69918 Beta occ. eigenvalues -- -0.66102 -0.63922 -0.60274 -0.58960 -0.58422 Beta occ. eigenvalues -- -0.57460 -0.57120 -0.57099 -0.54091 -0.46628 Beta virt. eigenvalues -- -0.11994 -0.09180 -0.06443 -0.06432 -0.05992 Beta virt. eigenvalues -- -0.04475 -0.02454 -0.01987 -0.01406 -0.00500 Beta virt. eigenvalues -- -0.00466 0.00334 0.01531 0.02203 0.04011 Beta virt. eigenvalues -- 0.05270 0.06473 0.29044 0.29933 0.30277 Beta virt. eigenvalues -- 0.32438 0.33186 0.37565 0.42039 0.42700 Beta virt. eigenvalues -- 0.47068 0.52043 0.55411 0.55676 0.57982 Beta virt. eigenvalues -- 0.62189 0.62457 0.63975 0.67182 0.67430 Beta virt. eigenvalues -- 0.69170 0.70029 0.71258 0.72178 0.72899 Beta virt. eigenvalues -- 0.73568 0.74558 0.75320 0.78067 0.78478 Beta virt. eigenvalues -- 0.84835 0.89321 1.00391 1.04520 1.13606 Beta virt. eigenvalues -- 1.16080 1.24954 1.28001 1.29345 1.31149 Beta virt. eigenvalues -- 1.31234 1.41964 1.45000 1.56039 1.62157 Beta virt. eigenvalues -- 1.62395 1.63679 1.64526 1.65719 1.67062 Beta virt. eigenvalues -- 1.68236 1.70872 1.76668 1.79018 1.82912 Beta virt. eigenvalues -- 1.82930 1.84634 1.86846 1.86989 1.88232 Beta virt. eigenvalues -- 1.91251 1.91981 1.92630 1.92943 1.93533 Beta virt. eigenvalues -- 1.97066 2.09943 2.11730 2.15818 2.21492 Beta virt. eigenvalues -- 2.23435 2.23952 2.35179 2.37441 2.40699 Beta virt. eigenvalues -- 2.43399 2.45106 2.46861 2.46963 2.47479 Beta virt. eigenvalues -- 2.49902 2.50751 2.54040 2.63356 2.67351 Beta virt. eigenvalues -- 2.68963 2.70131 2.71334 2.74382 2.74613 Beta virt. eigenvalues -- 2.75403 2.83451 2.98222 3.04617 3.05592 Beta virt. eigenvalues -- 3.07431 3.21432 3.22079 3.23067 3.24385 Beta virt. eigenvalues -- 3.24904 3.28045 3.31194 3.32479 3.83864 Beta virt. eigenvalues -- 4.00481 4.32686 4.33577 4.34324 4.34535 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.939401 0.387622 0.390788 0.390326 -0.046408 -0.002411 2 H 0.387622 0.510584 -0.021443 -0.024517 0.003830 0.000030 3 H 0.390788 -0.021443 0.467604 -0.021777 -0.002372 0.002615 4 H 0.390326 -0.024517 -0.021777 0.505979 -0.003561 -0.000404 5 C -0.046408 0.003830 -0.002372 -0.003561 4.939648 0.390732 6 H -0.002411 0.000030 0.002615 -0.000404 0.390732 0.467731 7 H 0.003832 -0.000202 0.000031 0.000045 0.387631 -0.021469 8 H -0.003523 0.000046 -0.000412 0.003270 0.390369 -0.021763 9 C -0.042145 -0.002984 0.003519 -0.003228 -0.042070 0.003524 10 H 0.004012 0.000013 -0.000179 0.000023 -0.003454 0.000012 11 H -0.003430 0.003298 0.000013 -0.000397 0.004011 -0.000180 12 H -0.003038 -0.000418 0.000018 0.003160 -0.002994 0.000019 13 N 0.228417 -0.029477 -0.027486 -0.029403 0.228396 -0.027565 14 C -0.038968 -0.002187 -0.005768 0.003906 -0.038931 -0.005750 15 H -0.007940 0.004091 -0.000179 -0.000084 0.005094 0.000280 16 H 0.005105 -0.000080 0.000271 -0.000135 -0.007932 -0.000205 17 O -0.002351 -0.000702 0.010232 0.000198 -0.002481 0.010353 18 H 0.000176 -0.000026 -0.000240 0.000000 0.000178 -0.000246 7 8 9 10 11 12 1 C 0.003832 -0.003523 -0.042145 0.004012 -0.003430 -0.003038 2 H -0.000202 0.000046 -0.002984 0.000013 0.003298 -0.000418 3 H 0.000031 -0.000412 0.003519 -0.000179 0.000013 0.000018 4 H 0.000045 0.003270 -0.003228 0.000023 -0.000397 0.003160 5 C 0.387631 0.390369 -0.042070 -0.003454 0.004011 -0.002994 6 H -0.021469 -0.021763 0.003524 0.000012 -0.000180 0.000019 7 H 0.510654 -0.024482 -0.002977 0.003299 0.000015 -0.000426 8 H -0.024482 0.505706 -0.003227 -0.000387 0.000020 0.003147 9 C -0.002977 -0.003227 4.919744 0.388995 0.389027 0.392239 10 H 0.003299 -0.000387 0.388995 0.502815 -0.023724 -0.022791 11 H 0.000015 0.000020 0.389027 -0.023724 0.502747 -0.022767 12 H -0.000426 0.003147 0.392239 -0.022791 -0.022767 0.493744 13 N -0.029509 -0.029373 0.240279 -0.028907 -0.028929 -0.028191 14 C -0.002237 0.003902 -0.041627 -0.003399 -0.003447 0.003576 15 H -0.000080 -0.000136 -0.001125 -0.000783 0.004551 -0.000101 16 H 0.004105 -0.000080 -0.001208 0.004542 -0.000765 -0.000107 17 O -0.000679 0.000192 0.002133 0.000007 0.000006 -0.000078 18 H -0.000026 0.000000 -0.000130 -0.000003 -0.000003 0.000004 13 14 15 16 17 18 1 C 0.228417 -0.038968 -0.007940 0.005105 -0.002351 0.000176 2 H -0.029477 -0.002187 0.004091 -0.000080 -0.000702 -0.000026 3 H -0.027486 -0.005768 -0.000179 0.000271 0.010232 -0.000240 4 H -0.029403 0.003906 -0.000084 -0.000135 0.000198 0.000000 5 C 0.228396 -0.038931 0.005094 -0.007932 -0.002481 0.000178 6 H -0.027565 -0.005750 0.000280 -0.000205 0.010353 -0.000246 7 H -0.029509 -0.002237 -0.000080 0.004105 -0.000679 -0.000026 8 H -0.029373 0.003902 -0.000136 -0.000080 0.000192 0.000000 9 C 0.240279 -0.041627 -0.001125 -0.001208 0.002133 -0.000130 10 H -0.028907 -0.003399 -0.000783 0.004542 0.000007 -0.000003 11 H -0.028929 -0.003447 0.004551 -0.000765 0.000006 -0.000003 12 H -0.028191 0.003576 -0.000101 -0.000107 -0.000078 0.000004 13 N 6.878244 0.221598 -0.036537 -0.036419 -0.060058 0.004693 14 C 0.221598 4.703104 0.385499 0.385491 0.251827 -0.019185 15 H -0.036537 0.385499 0.577871 -0.046719 -0.036022 -0.002076 16 H -0.036419 0.385491 -0.046719 0.577761 -0.035936 -0.002120 17 O -0.060058 0.251827 -0.036022 -0.035936 8.082776 0.299663 18 H 0.004693 -0.019185 -0.002076 -0.002120 0.299663 0.356677 Mulliken atomic charges: 1 1 C -0.199467 2 H 0.172522 3 H 0.204766 4 H 0.176598 5 C -0.199686 6 H 0.204698 7 H 0.172475 8 H 0.176731 9 C -0.198739 10 H 0.179911 11 H 0.179954 12 H 0.185005 13 N -0.409775 14 C 0.202596 15 H 0.154396 16 H 0.154432 17 O -0.519082 18 H 0.362664 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.354419 5 C 0.354218 9 C 0.346132 13 N -0.409775 14 C 0.511424 17 O -0.156419 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Mulliken atomic spin densities: 1 1 C 0.000000 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 C 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 N 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 H 0.000000 Sum of Mulliken atomic spin densities = 0.00000 APT atomic charges: 1 1 C 0.175607 2 H 0.044559 3 H 0.079991 4 H 0.049415 5 C 0.175353 6 H 0.080110 7 H 0.044565 8 H 0.049509 9 C 0.185940 10 H 0.049411 11 H 0.049407 12 H 0.057594 13 N -0.390538 14 C 0.662335 15 H -0.023613 16 H -0.023469 17 O -0.608523 18 H 0.342347 Sum of APT charges= 1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.349572 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 C 0.349537 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.342352 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 N -0.390538 14 C 0.615253 15 H 0.000000 16 H 0.000000 17 O -0.266176 18 H 0.000000 Sum of APT charges= 1.00000 Electronic spatial extent (au): = 3933.7950 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 14.6175 Y= -16.7311 Z= -1.2806 Tot= 22.2540 Quadrupole moment (field-independent basis, Debye-Ang): XX= 13.2921 YY= 29.9912 ZZ= -26.7507 XY= -49.3969 XZ= -4.9738 YZ= 0.2134 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.7812 YY= 24.4804 ZZ= -32.2616 XY= -49.3969 XZ= -4.9738 YZ= 0.2134 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -135.2539 YYY= 79.1449 ZZZ= 4.5332 XYY= 89.6110 XXY= -45.7866 XXZ= -13.4162 XZZ= -74.5162 YZZ= 97.5888 YYZ= 5.4158 XYZ= 2.5109 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1327.8675 YYYY= -1426.0514 ZZZZ= -195.5976 XXXY= 439.5930 XXXZ= -23.5984 YYYX= 210.3100 YYYZ= -16.0646 ZZZX= 9.7625 ZZZY= -7.2306 XXYY= -135.1639 XXZZ= -275.8628 YYZZ= -408.4806 XXYZ= 8.1228 YYXZ= 11.1307 ZZXY= 281.3600 N-N= 2.860229949680D+02 E-N=-1.851388249158D+03 KE= 4.299586655520D+02 Exact polarizability: 49.617 -0.146 53.135 -0.491 -2.004 51.233 Approx polarizability: 67.361 -0.821 70.848 -1.067 -1.228 68.876 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00000 0.00000 0.00000 0.00000 2 H(1) 0.00000 0.00000 0.00000 0.00000 3 H(1) 0.00000 0.00000 0.00000 0.00000 4 H(1) 0.00000 0.00000 0.00000 0.00000 5 C(13) 0.00000 0.00000 0.00000 0.00000 6 H(1) 0.00000 0.00000 0.00000 0.00000 7 H(1) 0.00000 0.00000 0.00000 0.00000 8 H(1) 0.00000 0.00000 0.00000 0.00000 9 C(13) 0.00000 0.00000 0.00000 0.00000 10 H(1) 0.00000 0.00000 0.00000 0.00000 11 H(1) 0.00000 0.00000 0.00000 0.00000 12 H(1) 0.00000 0.00000 0.00000 0.00000 13 N(14) 0.00000 0.00000 0.00000 0.00000 14 C(13) 0.00000 0.00000 0.00000 0.00000 15 H(1) 0.00000 0.00000 0.00000 0.00000 16 H(1) 0.00000 0.00000 0.00000 0.00000 17 O(17) 0.00000 0.00000 0.00000 0.00000 18 H(1) 0.00000 0.00000 0.00000 0.00000 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 4 Atom 0.000000 0.000000 0.000000 5 Atom 0.000000 0.000000 0.000000 6 Atom 0.000000 0.000000 0.000000 7 Atom 0.000000 0.000000 0.000000 8 Atom 0.000000 0.000000 0.000000 9 Atom 0.000000 0.000000 0.000000 10 Atom 0.000000 0.000000 0.000000 11 Atom 0.000000 0.000000 0.000000 12 Atom 0.000000 0.000000 0.000000 13 Atom 0.000000 0.000000 0.000000 14 Atom 0.000000 0.000000 0.000000 15 Atom 0.000000 0.000000 0.000000 16 Atom 0.000000 0.000000 0.000000 17 Atom 0.000000 0.000000 0.000000 18 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 4 Atom 0.000000 0.000000 0.000000 5 Atom 0.000000 0.000000 0.000000 6 Atom 0.000000 0.000000 0.000000 7 Atom 0.000000 0.000000 0.000000 8 Atom 0.000000 0.000000 0.000000 9 Atom 0.000000 0.000000 0.000000 10 Atom 0.000000 0.000000 0.000000 11 Atom 0.000000 0.000000 0.000000 12 Atom 0.000000 0.000000 0.000000 13 Atom 0.000000 0.000000 0.000000 14 Atom 0.000000 0.000000 0.000000 15 Atom 0.000000 0.000000 0.000000 16 Atom 0.000000 0.000000 0.000000 17 Atom 0.000000 0.000000 0.000000 18 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 2 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 5 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 6 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 7 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 8 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 9 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 10 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 11 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 12 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 13 N(14) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 14 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 15 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 16 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 17 O(17) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 18 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -123.5738 -12.9305 -0.0008 -0.0008 -0.0007 6.8570 Low frequencies --- 14.0057 131.8525 219.4716 ****** 1 imaginary frequencies (negative Signs) ****** 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 -- -123.5721 131.8523 219.4661 Red. masses -- 1.1393 1.7897 1.2471 Frc consts -- 0.0103 0.0183 0.0354 IR Inten -- 149.3226 0.1888 0.3786 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 -0.04 0.06 -0.05 -0.03 0.04 -0.03 2 1 -0.01 0.02 -0.02 -0.04 0.33 -0.19 -0.03 -0.22 0.12 3 1 -0.03 0.00 0.00 -0.27 -0.04 0.04 0.21 0.14 -0.22 4 1 0.00 0.00 -0.01 0.21 -0.07 -0.04 -0.29 0.24 0.00 5 6 -0.01 -0.01 -0.01 -0.03 -0.08 0.02 -0.02 -0.06 0.00 6 1 -0.01 -0.01 -0.02 -0.07 -0.09 -0.23 -0.05 -0.08 0.27 7 1 -0.01 -0.03 0.00 -0.02 -0.32 0.15 -0.02 0.16 -0.12 8 1 -0.01 0.00 0.00 0.00 0.13 0.16 0.02 -0.30 -0.14 9 6 0.00 0.00 0.00 0.04 0.01 0.02 0.03 0.01 0.02 10 1 0.00 -0.01 0.01 0.21 0.03 -0.06 -0.22 -0.14 0.19 11 1 0.00 0.01 -0.01 0.04 0.05 0.21 0.02 0.07 -0.32 12 1 0.01 0.00 0.01 -0.09 -0.03 -0.06 0.33 0.11 0.20 13 7 -0.01 0.00 -0.01 -0.03 -0.01 -0.02 -0.02 -0.01 -0.01 14 6 0.00 0.00 0.00 -0.10 -0.04 -0.06 -0.04 -0.01 -0.03 15 1 0.01 -0.05 0.01 -0.10 -0.22 -0.24 -0.04 -0.10 -0.10 16 1 -0.01 0.04 -0.01 -0.33 0.06 -0.02 -0.14 0.03 -0.01 17 8 0.07 0.03 0.05 0.14 0.05 0.08 0.07 0.03 0.04 18 1 -0.81 -0.29 -0.50 0.25 0.09 0.16 0.11 0.04 0.07 4 5 6 A A A Frequencies -- 268.8555 277.1282 290.2954 Red. masses -- 1.1055 1.0467 2.5450 Frc consts -- 0.0471 0.0474 0.1264 IR Inten -- 1.2132 0.6544 2.8957 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 -0.03 0.00 0.01 0.00 -0.09 -0.07 0.12 2 1 0.04 -0.39 0.15 0.00 -0.07 0.05 -0.09 -0.24 0.29 3 1 0.39 0.15 -0.25 0.07 0.04 -0.06 0.06 -0.01 0.07 4 1 -0.32 0.27 0.01 -0.08 0.07 0.01 -0.31 -0.02 0.06 5 6 0.01 -0.01 -0.03 0.00 -0.01 0.03 -0.03 -0.05 0.15 6 1 0.01 0.00 -0.34 -0.01 -0.02 0.40 -0.07 -0.05 -0.05 7 1 0.04 -0.27 0.11 -0.03 0.30 -0.13 -0.09 -0.27 0.30 8 1 -0.02 0.25 0.12 0.04 -0.32 -0.15 0.06 0.15 0.31 9 6 0.00 -0.02 0.02 0.01 0.01 0.00 0.06 0.07 -0.14 10 1 0.15 0.03 -0.07 0.35 0.16 -0.22 0.06 0.17 -0.19 11 1 0.00 -0.04 0.21 0.02 -0.01 0.42 0.06 0.17 -0.19 12 1 -0.17 -0.05 -0.07 -0.34 -0.12 -0.22 0.16 -0.08 -0.21 13 7 0.01 -0.01 -0.01 0.00 0.01 0.01 -0.04 0.02 0.05 14 6 -0.02 0.01 -0.01 -0.02 -0.01 -0.02 -0.01 0.00 0.02 15 1 -0.02 0.03 -0.04 -0.02 -0.05 -0.06 -0.01 -0.07 0.06 16 1 -0.04 0.04 -0.01 -0.08 -0.02 0.01 -0.01 -0.07 0.06 17 8 -0.03 0.01 0.05 0.02 0.00 -0.02 0.09 0.04 -0.17 18 1 -0.07 0.03 0.06 -0.01 -0.02 -0.05 0.17 -0.08 -0.24 7 8 9 A A A Frequencies -- 360.3875 387.6905 439.6809 Red. masses -- 2.2444 2.8884 2.4988 Frc consts -- 0.1718 0.2558 0.2846 IR Inten -- 0.0990 4.3550 0.5751 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.15 -0.08 -0.13 0.13 -0.04 0.15 0.07 0.03 2 1 0.00 0.21 -0.13 -0.13 0.23 0.10 0.15 -0.03 -0.22 3 1 -0.05 0.13 -0.23 -0.23 0.09 -0.24 0.25 0.10 0.04 4 1 0.06 0.26 0.02 -0.21 0.22 -0.01 0.30 0.14 0.14 5 6 0.00 -0.15 0.08 0.02 0.17 0.06 -0.11 -0.03 -0.13 6 1 -0.15 -0.21 0.10 0.22 0.25 0.06 -0.16 -0.04 -0.22 7 1 0.00 -0.23 0.13 -0.15 0.22 0.10 0.13 -0.03 -0.22 8 1 0.16 -0.18 0.12 -0.02 0.27 0.10 -0.28 -0.06 -0.21 9 6 -0.14 -0.05 -0.08 0.09 -0.01 -0.15 0.02 0.11 -0.09 10 1 -0.21 0.08 -0.12 0.09 0.09 -0.20 0.03 0.23 -0.16 11 1 -0.13 -0.20 -0.08 0.09 0.08 -0.20 0.01 0.23 -0.15 12 1 -0.22 -0.08 -0.13 0.18 -0.16 -0.21 0.14 -0.09 -0.18 13 7 -0.01 0.00 0.00 0.02 -0.05 -0.01 -0.08 0.03 0.11 14 6 0.13 0.05 0.08 0.04 -0.11 0.01 -0.04 -0.09 0.12 15 1 0.12 0.12 0.31 0.04 -0.08 0.00 -0.04 -0.14 0.14 16 1 0.35 0.05 -0.02 0.04 -0.08 -0.01 -0.03 -0.13 0.14 17 8 0.02 0.01 0.01 -0.02 -0.16 0.12 0.02 -0.07 0.01 18 1 0.06 0.02 0.03 -0.09 -0.06 0.17 0.07 -0.14 -0.03 10 11 12 A A A Frequencies -- 447.7849 551.7321 738.1789 Red. masses -- 2.2746 3.4486 3.6974 Frc consts -- 0.2687 0.6185 1.1871 IR Inten -- 0.0044 14.4473 11.6617 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.08 0.15 0.00 -0.06 0.02 -0.09 -0.11 -0.22 2 1 -0.02 0.17 0.29 0.00 -0.18 0.10 -0.09 -0.10 -0.22 3 1 -0.11 0.05 0.10 0.08 -0.03 0.26 -0.07 -0.11 -0.22 4 1 -0.10 0.05 0.10 -0.11 -0.25 -0.15 -0.07 -0.07 -0.19 5 6 0.16 -0.03 -0.07 0.01 -0.05 0.03 0.27 0.02 0.00 6 1 0.06 -0.07 -0.14 -0.23 -0.15 0.07 0.25 0.01 -0.02 7 1 0.31 -0.06 -0.11 0.01 -0.18 0.10 0.26 0.03 0.00 8 1 0.07 -0.06 -0.12 0.28 -0.11 0.09 0.22 0.03 -0.02 9 6 -0.11 -0.04 -0.07 -0.11 0.26 0.02 -0.06 0.14 0.01 10 1 -0.31 0.14 -0.08 -0.09 0.19 0.05 -0.07 0.13 0.03 11 1 -0.10 -0.29 -0.18 -0.10 0.19 0.04 -0.06 0.13 0.03 12 1 -0.16 -0.06 -0.11 -0.14 0.32 0.04 -0.08 0.18 0.03 13 7 0.12 0.04 0.08 0.00 0.16 -0.10 -0.01 0.01 0.01 14 6 -0.08 -0.03 -0.05 0.10 -0.07 -0.13 -0.12 -0.07 0.24 15 1 -0.08 -0.08 -0.35 0.11 -0.07 -0.12 -0.13 -0.10 0.23 16 1 -0.35 -0.08 0.09 0.10 -0.07 -0.13 -0.10 -0.09 0.25 17 8 -0.01 -0.01 -0.01 0.01 -0.19 0.09 0.00 0.03 -0.01 18 1 -0.06 -0.02 -0.04 -0.16 0.06 0.23 0.20 -0.28 -0.17 13 14 15 A A A Frequencies -- 884.7619 925.3550 974.8291 Red. masses -- 2.5997 2.8112 2.4560 Frc consts -- 1.1990 1.4183 1.3751 IR Inten -- 66.4929 18.9906 6.3607 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.07 0.04 0.04 0.09 0.18 0.08 -0.01 0.08 2 1 0.05 0.01 0.22 0.03 -0.06 -0.09 0.08 0.26 0.26 3 1 0.03 0.06 0.26 0.13 0.13 0.18 -0.19 -0.10 -0.33 4 1 -0.13 -0.18 -0.20 0.12 0.06 0.19 -0.04 0.15 0.14 5 6 -0.09 0.03 -0.03 0.20 -0.01 -0.03 -0.09 -0.07 -0.02 6 1 -0.25 -0.04 0.08 0.25 0.01 0.05 0.38 0.10 0.02 7 1 -0.20 -0.08 0.07 -0.09 0.03 0.05 -0.36 0.10 -0.01 8 1 0.29 -0.03 0.06 0.22 0.06 0.02 -0.16 0.10 0.06 9 6 0.07 -0.10 -0.05 -0.05 -0.02 -0.03 -0.06 0.19 -0.02 10 1 0.04 -0.29 0.06 0.21 -0.29 0.00 -0.04 -0.02 0.08 11 1 0.08 -0.27 0.08 -0.07 0.34 0.09 -0.05 -0.01 0.08 12 1 -0.15 0.25 0.09 0.09 0.03 0.05 -0.15 0.35 0.05 13 7 0.07 0.13 -0.18 -0.20 -0.07 -0.12 0.11 -0.18 -0.08 14 6 -0.08 -0.09 0.17 -0.07 -0.02 -0.04 -0.01 -0.02 0.03 15 1 -0.07 -0.05 0.09 -0.08 -0.06 0.38 -0.01 0.04 -0.02 16 1 -0.03 -0.04 0.12 0.26 0.12 -0.27 0.01 0.05 -0.02 17 8 -0.01 0.01 0.01 0.01 0.00 0.01 -0.01 0.04 0.00 18 1 0.19 -0.30 -0.15 0.03 0.01 0.02 0.10 -0.13 -0.09 16 17 18 A A A Frequencies -- 1067.4195 1077.7842 1117.4496 Red. masses -- 1.2493 1.1980 1.5337 Frc consts -- 0.8387 0.8199 1.1283 IR Inten -- 1.4889 0.4586 40.7317 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.05 -0.04 0.07 -0.03 -0.02 -0.03 -0.03 0.02 2 1 0.02 -0.07 0.18 0.08 0.25 0.36 -0.04 0.01 -0.18 3 1 0.00 0.03 0.26 -0.23 -0.14 -0.21 0.03 0.00 -0.14 4 1 -0.13 -0.21 -0.28 -0.19 0.03 -0.09 0.10 0.15 0.20 5 6 0.00 -0.04 0.05 0.00 0.05 0.06 0.01 -0.02 0.05 6 1 0.23 0.05 -0.11 -0.32 -0.06 -0.13 0.08 0.02 -0.09 7 1 0.12 0.12 -0.09 0.43 -0.06 -0.04 0.16 0.08 -0.06 8 1 -0.37 0.03 -0.03 -0.12 -0.14 -0.10 -0.27 0.01 -0.03 9 6 0.04 0.02 0.03 -0.05 -0.02 -0.03 0.06 0.00 -0.10 10 1 -0.16 0.21 0.01 0.20 -0.25 -0.02 -0.04 -0.36 0.12 11 1 0.06 -0.26 -0.07 -0.07 0.30 0.09 0.08 -0.31 0.20 12 1 -0.11 -0.04 -0.06 0.12 0.04 0.07 -0.25 0.51 0.12 13 7 0.01 0.00 0.01 0.01 0.00 0.00 -0.02 0.04 0.02 14 6 -0.08 -0.03 -0.05 -0.03 -0.01 -0.02 -0.04 0.10 0.01 15 1 -0.09 0.04 0.39 -0.03 0.01 0.13 -0.04 0.00 0.08 16 1 0.31 0.04 -0.26 0.10 0.01 -0.08 -0.04 -0.01 0.07 17 8 0.02 0.01 0.01 0.01 0.00 0.00 0.05 -0.09 -0.02 18 1 0.02 0.01 0.01 0.00 0.00 0.00 -0.14 0.18 0.13 19 20 21 A A A Frequencies -- 1169.3186 1173.6578 1213.9002 Red. masses -- 1.3813 3.0647 1.1863 Frc consts -- 1.1128 2.4872 1.0299 IR Inten -- 2.5025 38.7237 53.0902 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.08 -0.04 0.05 0.01 -0.02 -0.06 0.01 0.03 2 1 0.01 -0.13 0.11 0.05 0.08 0.22 -0.06 -0.13 -0.24 3 1 0.04 0.08 0.32 -0.09 -0.04 0.04 0.14 0.08 0.06 4 1 -0.09 -0.22 -0.28 -0.12 -0.02 -0.11 0.14 0.01 0.11 5 6 0.01 -0.07 0.05 0.00 0.00 -0.06 -0.01 0.03 0.06 6 1 0.32 0.05 -0.10 0.00 0.00 0.12 -0.13 -0.01 -0.11 7 1 0.03 0.15 -0.08 -0.23 -0.04 0.05 0.28 0.00 -0.03 8 1 -0.35 0.06 0.00 0.17 0.06 0.05 -0.15 -0.09 -0.07 9 6 -0.06 -0.02 -0.03 -0.03 -0.02 0.07 0.00 0.02 -0.01 10 1 0.16 -0.22 -0.02 0.03 0.20 -0.07 0.00 -0.03 0.01 11 1 -0.07 0.26 0.08 -0.05 0.16 -0.12 0.00 -0.03 0.02 12 1 0.11 0.04 0.07 0.13 -0.29 -0.04 -0.02 0.05 0.00 13 7 -0.02 -0.01 -0.01 0.02 -0.02 -0.01 0.02 -0.03 -0.02 14 6 0.09 0.04 0.06 -0.14 0.28 0.05 0.02 0.01 -0.04 15 1 0.10 -0.17 -0.29 -0.12 0.38 0.01 0.03 0.20 -0.17 16 1 -0.29 0.11 0.18 -0.13 0.37 -0.02 0.03 0.20 -0.17 17 8 -0.02 -0.01 -0.02 0.09 -0.21 -0.03 -0.03 0.00 0.04 18 1 -0.01 0.00 0.00 0.15 -0.31 -0.06 0.38 -0.58 -0.27 22 23 24 A A A Frequencies -- 1242.3961 1290.4897 1310.1229 Red. masses -- 1.3292 1.9629 2.0091 Frc consts -- 1.2089 1.9260 2.0318 IR Inten -- 1.3045 26.8232 15.4708 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 0.02 0.04 -0.10 0.01 -0.05 -0.03 0.07 2 1 0.04 0.10 0.09 0.04 0.33 0.08 -0.06 0.01 -0.30 3 1 -0.09 -0.06 -0.11 -0.12 -0.15 -0.31 0.15 0.06 -0.19 4 1 -0.07 0.03 0.00 -0.12 0.25 0.17 0.15 0.06 0.21 5 6 0.02 0.03 0.02 0.03 -0.11 0.00 -0.03 -0.02 0.09 6 1 -0.15 -0.03 -0.04 0.37 0.03 -0.01 0.08 0.03 -0.24 7 1 0.13 -0.03 0.01 -0.23 0.22 -0.09 0.26 0.12 -0.11 8 1 -0.01 -0.06 -0.05 -0.22 0.22 0.11 -0.25 -0.08 -0.04 9 6 0.06 0.02 0.04 0.01 -0.07 0.02 -0.05 -0.02 0.09 10 1 -0.18 0.22 0.03 0.00 0.08 -0.05 0.13 0.24 -0.12 11 1 0.07 -0.26 -0.10 0.00 0.08 -0.05 -0.06 0.18 -0.24 12 1 -0.12 -0.04 -0.07 0.03 -0.09 0.01 0.13 -0.31 -0.04 13 7 -0.08 -0.03 -0.05 -0.07 0.20 0.00 0.10 0.04 -0.18 14 6 0.06 0.02 0.04 0.03 -0.02 -0.04 -0.04 -0.01 0.08 15 1 0.06 -0.59 0.01 0.03 0.00 -0.06 -0.04 -0.05 0.02 16 1 -0.24 0.52 -0.13 0.04 0.00 -0.06 0.02 -0.03 0.06 17 8 -0.04 -0.01 -0.02 -0.03 0.01 0.04 0.02 -0.01 -0.03 18 1 0.00 0.00 0.00 0.21 -0.34 -0.15 -0.20 0.30 0.14 25 26 27 A A A Frequencies -- 1334.6016 1445.3875 1450.5880 Red. masses -- 1.4980 1.1392 1.1552 Frc consts -- 1.5721 1.4023 1.4322 IR Inten -- 3.9482 6.3183 5.5201 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 -0.02 -0.01 -0.03 -0.06 -0.01 -0.01 -0.02 2 1 -0.05 -0.04 -0.08 -0.01 0.18 0.31 -0.01 0.06 0.12 3 1 0.14 0.05 0.02 0.15 0.02 0.40 0.09 0.02 0.15 4 1 0.14 0.01 0.08 0.11 0.32 0.24 0.07 0.09 0.09 5 6 -0.04 -0.02 -0.04 -0.07 0.00 0.01 0.03 0.00 0.00 6 1 0.09 0.03 0.12 0.39 0.17 -0.08 -0.15 -0.06 0.00 7 1 -0.10 -0.02 -0.01 0.35 -0.07 -0.10 -0.13 0.02 0.05 8 1 0.12 0.08 0.08 0.39 -0.15 0.06 -0.14 0.02 -0.04 9 6 -0.06 -0.02 -0.03 0.00 0.00 0.00 0.04 -0.08 -0.01 10 1 0.15 -0.12 -0.06 -0.02 0.01 0.00 -0.26 0.40 -0.13 11 1 -0.06 0.16 0.12 0.00 -0.02 -0.01 0.00 0.49 0.03 12 1 0.19 0.07 0.12 -0.02 -0.01 -0.01 -0.26 0.40 0.18 13 7 0.13 0.05 0.08 -0.03 -0.01 -0.02 0.01 -0.02 0.00 14 6 -0.03 -0.01 -0.02 0.00 0.00 0.00 0.00 -0.04 0.03 15 1 -0.04 -0.49 0.34 0.00 0.02 -0.02 0.00 0.16 -0.15 16 1 0.03 0.48 -0.34 -0.01 -0.02 0.01 0.05 0.17 -0.12 17 8 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.09 0.04 28 29 30 A A A Frequencies -- 1454.5984 1482.7451 1497.6696 Red. masses -- 1.2124 1.0456 1.0444 Frc consts -- 1.5114 1.3545 1.3802 IR Inten -- 3.6161 0.0341 3.7542 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.04 -0.03 0.02 -0.01 0.01 0.02 -0.01 2 1 0.01 -0.08 -0.22 -0.01 -0.16 0.34 0.01 -0.28 0.02 3 1 -0.13 -0.03 -0.27 0.02 0.04 -0.23 -0.29 -0.10 0.03 4 1 -0.15 -0.20 -0.18 0.41 -0.18 0.04 0.05 0.09 0.07 5 6 -0.05 -0.01 0.00 -0.01 -0.03 -0.01 -0.01 0.01 -0.01 6 1 0.27 0.11 -0.02 -0.14 -0.08 0.13 0.09 0.04 0.17 7 1 0.21 -0.01 -0.09 0.20 0.22 -0.22 0.07 -0.17 0.06 8 1 0.28 -0.04 0.09 0.08 0.34 0.25 -0.07 0.00 -0.03 9 6 0.01 0.00 -0.01 0.02 0.01 0.01 -0.02 -0.02 0.04 10 1 -0.03 -0.03 0.02 -0.05 -0.18 0.13 0.49 0.07 -0.22 11 1 0.01 -0.02 0.05 0.01 0.17 -0.17 -0.01 -0.12 -0.52 12 1 0.00 0.02 0.00 -0.28 -0.10 -0.17 -0.18 0.28 0.15 13 7 -0.03 0.02 0.04 -0.01 0.00 0.00 -0.01 0.01 0.01 14 6 -0.01 -0.08 0.06 0.00 0.00 0.00 0.01 -0.01 -0.01 15 1 0.01 0.36 -0.33 0.00 0.00 0.00 0.01 0.04 0.04 16 1 0.09 0.40 -0.27 0.00 0.00 0.00 -0.06 0.02 0.00 17 8 0.02 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.09 0.14 0.06 0.00 0.00 0.00 0.01 -0.01 -0.01 31 32 33 A A A Frequencies -- 1501.7444 1507.1911 1512.9582 Red. masses -- 1.0396 1.1197 1.1475 Frc consts -- 1.3813 1.4986 1.5476 IR Inten -- 0.5043 16.2284 23.1937 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.02 0.01 -0.03 -0.03 -0.03 -0.01 -0.03 2 1 -0.02 0.40 -0.06 0.00 0.15 -0.11 -0.01 0.05 0.41 3 1 0.39 0.14 -0.08 0.03 -0.02 0.39 0.17 0.06 -0.09 4 1 -0.11 -0.17 -0.14 -0.22 0.31 0.11 0.37 -0.07 0.10 5 6 -0.01 0.02 -0.03 0.03 -0.02 -0.01 0.04 0.02 0.01 6 1 0.15 0.06 0.44 -0.32 -0.15 0.19 -0.01 -0.01 -0.12 7 1 0.17 -0.39 0.14 0.03 0.17 -0.11 -0.30 -0.10 0.19 8 1 -0.23 0.05 -0.07 -0.16 0.35 0.16 -0.19 -0.21 -0.22 9 6 0.01 0.00 0.01 -0.02 0.04 0.00 -0.02 0.03 0.00 10 1 0.02 -0.11 0.06 0.16 -0.16 0.04 0.13 -0.12 0.02 11 1 0.00 0.10 -0.16 0.00 -0.20 -0.07 0.00 -0.24 0.00 12 1 -0.20 -0.03 -0.09 0.07 -0.11 -0.07 0.14 -0.12 -0.03 13 7 0.00 0.00 0.00 0.01 -0.02 0.00 -0.02 0.03 0.00 14 6 0.00 0.00 0.00 -0.01 -0.04 0.04 0.01 -0.06 0.02 15 1 0.01 0.00 0.00 0.00 0.14 -0.21 0.01 0.32 -0.01 16 1 0.00 -0.01 0.01 0.11 0.18 -0.14 -0.15 0.26 -0.09 17 8 0.00 0.00 0.00 0.01 0.00 -0.02 0.01 0.00 -0.01 18 1 0.00 0.00 0.00 -0.06 0.11 0.04 -0.05 0.09 0.04 34 35 36 A A A Frequencies -- 1518.3242 1536.6708 1552.5368 Red. masses -- 1.0555 1.0581 1.0926 Frc consts -- 1.4336 1.4722 1.5516 IR Inten -- 35.8081 51.5168 14.4730 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.01 0.02 -0.01 0.01 0.00 0.01 2 1 0.00 0.07 0.15 0.01 -0.36 0.07 0.01 -0.06 -0.12 3 1 0.13 0.06 -0.15 -0.34 -0.12 0.05 -0.11 -0.04 0.06 4 1 0.14 -0.15 -0.04 0.14 0.17 0.16 -0.10 0.09 0.02 5 6 0.00 -0.01 -0.02 0.00 0.01 -0.02 -0.01 -0.01 -0.01 6 1 -0.05 -0.03 0.25 0.13 0.05 0.35 0.00 0.00 0.14 7 1 0.23 -0.01 -0.10 0.11 -0.34 0.14 0.14 -0.02 -0.05 8 1 -0.03 0.24 0.13 -0.27 0.03 -0.09 -0.03 0.12 0.07 9 6 -0.03 -0.01 -0.02 0.01 0.00 -0.01 0.01 0.00 -0.01 10 1 0.06 0.37 -0.23 -0.26 -0.02 0.11 -0.15 0.03 0.04 11 1 0.00 -0.30 0.25 0.00 0.07 0.28 0.00 0.08 0.13 12 1 0.44 0.19 0.29 0.11 -0.19 -0.09 0.03 -0.04 -0.02 13 7 -0.04 -0.02 -0.02 0.01 0.03 -0.03 0.01 0.00 -0.02 14 6 0.00 0.01 0.00 -0.02 0.00 0.02 0.04 -0.05 -0.04 15 1 0.00 0.02 -0.04 -0.01 -0.08 -0.16 0.02 0.37 0.52 16 1 0.01 -0.09 0.05 0.17 -0.02 -0.05 -0.61 0.15 0.14 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 -0.01 0.00 -0.01 0.01 0.01 -0.01 0.02 0.01 37 38 39 A A A Frequencies -- 3030.5326 3086.5945 3088.7668 Red. masses -- 1.0543 1.1119 1.0310 Frc consts -- 5.7048 6.2415 5.7954 IR Inten -- 19.6835 11.9999 0.8611 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 2 1 -0.02 0.00 0.00 0.09 0.00 -0.01 -0.15 0.00 0.01 3 1 0.00 -0.01 0.00 -0.02 0.05 0.00 0.04 -0.09 0.00 4 1 0.01 0.01 -0.01 -0.02 -0.03 0.05 0.04 0.07 -0.10 5 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 6 1 0.00 -0.01 0.00 0.02 -0.05 0.00 0.03 -0.08 0.00 7 1 0.00 0.01 0.02 0.03 0.04 0.08 0.04 0.06 0.10 8 1 0.00 0.01 -0.01 0.02 0.03 -0.05 0.03 0.05 -0.09 9 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.04 0.00 10 1 0.01 0.01 0.03 0.00 0.00 0.00 -0.19 -0.24 -0.47 11 1 -0.04 0.00 0.00 0.04 0.00 0.00 0.57 0.04 0.00 12 1 0.01 0.01 -0.02 -0.01 -0.01 0.01 -0.16 -0.27 0.42 13 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.04 0.03 0.05 0.08 0.03 0.05 0.00 0.00 0.00 15 1 0.71 0.00 0.03 -0.69 0.00 -0.01 0.05 0.00 0.00 16 1 -0.25 -0.34 -0.56 -0.24 -0.34 -0.56 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 3094.1804 3099.0218 3186.9606 Red. masses -- 1.0329 1.0326 1.1090 Frc consts -- 5.8263 5.8431 6.6363 IR Inten -- 3.7651 1.7308 0.0270 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.03 -0.02 -0.01 -0.03 0.04 0.01 -0.02 2 1 0.45 0.00 -0.01 0.44 0.00 -0.01 -0.32 0.00 0.01 3 1 -0.12 0.31 0.01 -0.11 0.29 0.01 -0.01 0.05 0.00 4 1 -0.14 -0.23 0.33 -0.13 -0.21 0.31 -0.11 -0.18 0.26 5 6 -0.03 -0.01 0.00 0.03 0.01 0.00 0.00 0.00 0.04 6 1 0.11 -0.31 -0.01 -0.11 0.31 0.01 0.01 -0.03 0.01 7 1 0.13 0.21 0.37 -0.14 -0.21 -0.37 -0.08 -0.12 -0.21 8 1 0.11 0.21 -0.34 -0.11 -0.20 0.33 0.07 0.14 -0.21 9 6 0.00 0.00 0.00 -0.01 0.01 0.00 -0.07 -0.02 -0.03 10 1 -0.01 -0.01 -0.03 -0.06 -0.07 -0.14 0.18 0.22 0.45 11 1 0.00 0.00 0.00 0.17 0.01 0.00 0.59 0.04 -0.01 12 1 0.00 -0.01 0.01 -0.05 -0.08 0.12 0.01 0.03 -0.06 13 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.11 0.00 0.00 0.04 0.00 0.00 0.01 0.00 0.00 16 1 0.04 0.05 0.09 -0.01 -0.01 -0.02 0.00 0.00 0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 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 -- 3189.7487 3190.0879 3194.0499 Red. masses -- 1.1091 1.1086 1.1082 Frc consts -- 6.6487 6.6474 6.6611 IR Inten -- 0.3028 1.3103 0.8513 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 0.03 -0.04 -0.01 0.02 0.04 0.01 -0.02 2 1 0.40 0.00 -0.01 0.35 0.00 -0.01 -0.33 0.00 0.01 3 1 0.01 -0.06 0.00 0.01 -0.04 0.00 -0.02 0.06 0.00 4 1 0.12 0.21 -0.30 0.11 0.18 -0.26 -0.11 -0.18 0.26 5 6 0.00 0.00 0.04 0.00 0.00 -0.06 0.00 0.00 -0.05 6 1 0.02 -0.05 0.01 -0.02 0.05 -0.01 -0.02 0.07 -0.01 7 1 -0.09 -0.14 -0.24 0.14 0.22 0.38 0.11 0.18 0.31 8 1 0.08 0.15 -0.23 -0.12 -0.23 0.35 -0.10 -0.19 0.29 9 6 0.01 0.01 -0.07 -0.05 -0.02 -0.01 0.03 0.02 -0.06 10 1 0.14 0.17 0.33 0.11 0.14 0.28 0.11 0.13 0.24 11 1 -0.12 -0.01 -0.01 0.46 0.03 -0.01 -0.25 -0.01 -0.01 12 1 -0.18 -0.30 0.46 0.04 0.07 -0.12 -0.18 -0.30 0.47 13 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 0.00 16 1 0.00 0.00 0.01 0.01 0.01 0.02 0.00 0.00 0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 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 -- 3213.9053 3217.6687 3826.4660 Red. masses -- 1.1085 1.1079 1.0672 Frc consts -- 6.7458 6.7582 9.2064 IR Inten -- 0.0252 1.2257 140.9026 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.05 -0.01 0.03 -0.07 0.02 0.00 0.00 0.00 2 1 0.17 0.01 -0.01 -0.20 -0.01 0.01 0.00 0.00 0.00 3 1 0.19 -0.49 -0.01 -0.25 0.65 0.02 0.00 0.00 0.00 4 1 -0.08 -0.12 0.18 0.11 0.17 -0.25 0.00 0.00 0.00 5 6 0.01 -0.08 0.00 0.01 -0.06 0.00 0.00 0.00 0.00 6 1 -0.24 0.65 0.02 -0.18 0.49 0.01 0.00 0.00 0.00 7 1 0.07 0.09 0.18 0.04 0.06 0.13 0.00 0.00 0.00 8 1 0.08 0.15 -0.26 0.07 0.12 -0.20 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 13 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.04 -0.05 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.26 -0.59 0.76 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 13 has atomic number 7 and mass 14.00307 Atom 14 has atomic number 6 and mass 12.00000 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 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Molecular mass: 90.09189 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 394.59757 659.67759 662.11136 X -0.02485 -0.57764 0.81591 Y 0.88227 0.37112 0.28961 Z -0.47009 0.72705 0.50041 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21950 0.13130 0.13081 Rotational constants (GHZ): 4.57362 2.73579 2.72574 1 imaginary frequencies ignored. Zero-point vibrational energy 441263.7 (Joules/Mol) 105.46456 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 189.71 315.76 386.82 398.73 417.67 (Kelvin) 518.52 557.80 632.60 644.26 793.82 1062.07 1272.97 1331.38 1402.56 1535.78 1550.69 1607.76 1682.39 1688.63 1746.53 1787.53 1856.72 1884.97 1920.19 2079.59 2087.07 2092.84 2133.34 2154.81 2160.67 2168.51 2176.81 2184.53 2210.92 2233.75 4360.26 4440.92 4444.04 4451.83 4458.80 4585.32 4589.33 4589.82 4595.52 4624.09 4629.50 5505.42 Zero-point correction= 0.168068 (Hartree/Particle) Thermal correction to Energy= 0.175327 Thermal correction to Enthalpy= 0.176271 Thermal correction to Gibbs Free Energy= 0.137747 Sum of electronic and zero-point Energies= -289.225153 Sum of electronic and thermal Energies= -289.217894 Sum of electronic and thermal Enthalpies= -289.216950 Sum of electronic and thermal Free Energies= -289.255474 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 110.020 26.885 81.081 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.407 Rotational 0.889 2.981 26.647 Vibrational 108.242 20.924 15.027 Vibration 1 0.612 1.921 2.919 Vibration 2 0.647 1.811 1.963 Vibration 3 0.673 1.730 1.604 Vibration 4 0.678 1.716 1.551 Vibration 5 0.686 1.692 1.472 Vibration 6 0.735 1.554 1.120 Vibration 7 0.756 1.496 1.009 Vibration 8 0.800 1.384 0.828 Vibration 9 0.807 1.366 0.803 Vibration 10 0.907 1.136 0.541 Q Log10(Q) Ln(Q) Total Bot 0.437251D-63 -63.359269 -145.890109 Total V=0 0.884505D+14 13.946700 32.113464 Vib (Bot) 0.875371D-76 -76.057808 -175.129575 Vib (Bot) 1 0.154544D+01 0.189053 0.435310 Vib (Bot) 2 0.901497D+00 -0.045036 -0.103699 Vib (Bot) 3 0.719249D+00 -0.143121 -0.329547 Vib (Bot) 4 0.694812D+00 -0.158133 -0.364114 Vib (Bot) 5 0.658648D+00 -0.181347 -0.417566 Vib (Bot) 6 0.508462D+00 -0.293742 -0.676365 Vib (Bot) 7 0.463842D+00 -0.333629 -0.768210 Vib (Bot) 8 0.393274D+00 -0.405305 -0.933249 Vib (Bot) 9 0.383656D+00 -0.416058 -0.958010 Vib (Bot) 10 0.283963D+00 -0.546738 -1.258911 Vib (V=0) 0.177077D+02 1.248162 2.873998 Vib (V=0) 1 0.212431D+01 0.327218 0.753448 Vib (V=0) 2 0.153087D+01 0.184939 0.425837 Vib (V=0) 3 0.137597D+01 0.138608 0.319157 Vib (V=0) 4 0.135602D+01 0.132265 0.304551 Vib (V=0) 5 0.132693D+01 0.122849 0.282870 Vib (V=0) 6 0.121312D+01 0.083902 0.193192 Vib (V=0) 7 0.118202D+01 0.072624 0.167224 Vib (V=0) 8 0.113613D+01 0.055429 0.127630 Vib (V=0) 9 0.113023D+01 0.053167 0.122422 Vib (V=0) 10 0.107501D+01 0.031412 0.072329 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.336112D+08 7.526484 17.330369 Rotational 0.148612D+06 5.172055 11.909097 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002768 -0.000001917 -0.000005211 2 1 -0.000000296 -0.000000413 0.000003408 3 1 0.000000180 -0.000001023 0.000002245 4 1 -0.000001587 -0.000000530 0.000002335 5 6 0.000006046 0.000000749 -0.000000532 6 1 -0.000000586 -0.000001743 -0.000000407 7 1 -0.000001580 -0.000000666 -0.000000580 8 1 -0.000002723 -0.000001374 -0.000000528 9 6 -0.000005355 0.000013405 0.000000296 10 1 0.000001055 -0.000001100 -0.000001064 11 1 0.000001364 -0.000001337 0.000000973 12 1 -0.000000218 -0.000001168 -0.000000937 13 7 -0.000002273 -0.000000603 -0.000006358 14 6 0.000003414 -0.000021050 -0.000004125 15 1 -0.000000983 0.000004384 0.000006883 16 1 0.000002756 0.000006651 -0.000000693 17 8 0.000013864 0.000008364 0.000011017 18 1 -0.000010309 -0.000000627 -0.000006721 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021050 RMS 0.000005289 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000010273 RMS 0.000002401 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 --- -0.00051 0.00148 0.00346 0.00358 0.00628 Eigenvalues --- 0.04765 0.04804 0.04848 0.04858 0.04926 Eigenvalues --- 0.04937 0.05139 0.05223 0.05334 0.05683 Eigenvalues --- 0.07756 0.10187 0.12433 0.12576 0.13444 Eigenvalues --- 0.13605 0.13984 0.15467 0.15667 0.16802 Eigenvalues --- 0.17307 0.17687 0.18269 0.19534 0.19536 Eigenvalues --- 0.24740 0.28851 0.29533 0.30914 0.32739 Eigenvalues --- 0.32800 0.34465 0.35014 0.35108 0.35132 Eigenvalues --- 0.35212 0.35403 0.35499 0.35682 0.36052 Eigenvalues --- 0.36453 0.45577 0.52713 Eigenvalue 1 is -5.13D-04 should be greater than 0.000000 Eigenvector: D39 D38 D37 D36 D30 1 0.57744 0.57738 0.56603 0.04329 0.03751 D33 D35 D34 D29 D28 1 0.03745 0.03294 0.03291 0.02716 0.02713 Angle between quadratic step and forces= 52.87 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00217039 RMS(Int)= 0.00001754 Iteration 2 RMS(Cart)= 0.00001798 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06078 0.00000 0.00000 0.00000 0.00000 2.06077 R2 2.05541 0.00000 0.00000 0.00001 0.00001 2.05542 R3 2.05942 0.00000 0.00000 0.00001 0.00001 2.05942 R4 2.85787 0.00000 0.00000 0.00007 0.00007 2.85794 R5 2.05546 0.00000 0.00000 -0.00001 -0.00001 2.05545 R6 2.06079 0.00000 0.00000 0.00001 0.00001 2.06080 R7 2.05942 0.00000 0.00000 0.00000 0.00000 2.05942 R8 2.85772 0.00000 0.00000 -0.00008 -0.00008 2.85764 R9 2.06065 0.00000 0.00000 0.00001 0.00001 2.06066 R10 2.06065 0.00000 0.00000 0.00000 0.00000 2.06065 R11 2.05948 0.00000 0.00000 0.00000 0.00000 2.05948 R12 2.84635 -0.00001 0.00000 -0.00004 -0.00004 2.84631 R13 2.87422 0.00000 0.00000 -0.00002 -0.00002 2.87421 R14 2.07408 0.00000 0.00000 0.00005 0.00005 2.07413 R15 2.07411 0.00000 0.00000 -0.00006 -0.00006 2.07405 R16 2.62051 0.00001 0.00000 0.00003 0.00003 2.62054 R17 1.82829 0.00000 0.00000 0.00001 0.00001 1.82830 A1 1.92389 0.00000 0.00000 -0.00005 -0.00005 1.92384 A2 1.92134 0.00000 0.00000 0.00003 0.00003 1.92136 A3 1.89662 0.00000 0.00000 0.00000 0.00000 1.89662 A4 1.93491 0.00000 0.00000 -0.00002 -0.00002 1.93489 A5 1.89512 0.00000 0.00000 0.00007 0.00007 1.89519 A6 1.89105 0.00000 0.00000 -0.00002 -0.00002 1.89103 A7 1.92419 0.00000 0.00000 0.00005 0.00005 1.92424 A8 1.93469 0.00000 0.00000 0.00000 0.00000 1.93469 A9 1.89472 0.00000 0.00000 -0.00005 -0.00005 1.89467 A10 1.92144 0.00000 0.00000 -0.00006 -0.00006 1.92137 A11 1.89642 0.00000 0.00000 0.00003 0.00003 1.89646 A12 1.89146 0.00000 0.00000 0.00004 0.00004 1.89150 A13 1.92439 0.00000 0.00000 -0.00001 -0.00001 1.92438 A14 1.91666 0.00000 0.00000 -0.00001 -0.00001 1.91665 A15 1.90537 0.00000 0.00000 0.00001 0.00001 1.90539 A16 1.91697 0.00000 0.00000 -0.00002 -0.00002 1.91695 A17 1.90498 0.00000 0.00000 0.00002 0.00002 1.90500 A18 1.89512 0.00000 0.00000 0.00001 0.00001 1.89513 A19 1.91201 0.00000 0.00000 -0.00001 -0.00001 1.91199 A20 1.91574 0.00000 0.00000 -0.00005 -0.00005 1.91569 A21 1.91353 0.00000 0.00000 -0.00016 -0.00016 1.91338 A22 1.91625 0.00000 0.00000 0.00004 0.00004 1.91629 A23 1.91311 0.00000 0.00000 0.00019 0.00019 1.91330 A24 1.89309 0.00000 0.00000 -0.00001 -0.00001 1.89308 A25 1.85711 0.00000 0.00000 -0.00016 -0.00016 1.85694 A26 1.85704 0.00000 0.00000 0.00020 0.00020 1.85724 A27 1.85190 0.00000 0.00000 -0.00001 -0.00001 1.85189 A28 1.91697 0.00000 0.00000 0.00004 0.00004 1.91702 A29 1.98516 0.00000 0.00000 -0.00019 -0.00019 1.98497 A30 1.98518 0.00000 0.00000 0.00013 0.00013 1.98531 A31 1.92826 0.00000 0.00000 0.00001 0.00001 1.92827 D1 3.11740 0.00000 0.00000 0.00008 0.00008 3.11748 D2 1.01209 0.00000 0.00000 0.00007 0.00007 1.01216 D3 -1.06571 0.00000 0.00000 0.00020 0.00020 -1.06551 D4 -1.07293 0.00000 0.00000 0.00006 0.00006 -1.07287 D5 3.10495 0.00000 0.00000 0.00005 0.00005 3.10500 D6 1.02715 0.00000 0.00000 0.00018 0.00018 1.02733 D7 1.02997 0.00000 0.00000 0.00006 0.00006 1.03003 D8 -1.07534 0.00000 0.00000 0.00005 0.00005 -1.07529 D9 3.13004 0.00000 0.00000 0.00018 0.00018 3.13023 D10 1.07825 0.00000 0.00000 0.00019 0.00019 1.07844 D11 -3.09993 0.00000 0.00000 0.00014 0.00014 -3.09979 D12 -1.02208 0.00000 0.00000 0.00027 0.00027 -1.02180 D13 -3.11205 0.00000 0.00000 0.00024 0.00024 -3.11181 D14 -1.00705 0.00000 0.00000 0.00019 0.00019 -1.00686 D15 1.07080 0.00000 0.00000 0.00032 0.00032 1.07113 D16 -1.02438 0.00000 0.00000 0.00020 0.00020 -1.02418 D17 1.08062 0.00000 0.00000 0.00015 0.00015 1.08077 D18 -3.12471 0.00000 0.00000 0.00029 0.00029 -3.12442 D19 -3.14132 0.00000 0.00000 -0.00004 -0.00004 -3.14136 D20 1.03912 0.00000 0.00000 -0.00002 -0.00002 1.03910 D21 -1.05100 0.00000 0.00000 -0.00027 -0.00027 -1.05126 D22 -1.03676 0.00000 0.00000 -0.00004 -0.00004 -1.03680 D23 -3.13950 0.00000 0.00000 -0.00001 -0.00001 -3.13952 D24 1.05356 0.00000 0.00000 -0.00026 -0.00026 1.05330 D25 1.05262 0.00000 0.00000 -0.00004 -0.00004 1.05258 D26 -1.05011 0.00000 0.00000 -0.00002 -0.00002 -1.05013 D27 -3.14023 0.00000 0.00000 -0.00027 -0.00027 -3.14050 D28 1.07348 0.00000 0.00000 0.00057 0.00057 1.07405 D29 3.11705 0.00000 0.00000 0.00064 0.00064 3.11769 D30 -1.04633 0.00000 0.00000 0.00089 0.00089 -1.04545 D31 -3.11030 0.00000 0.00000 0.00058 0.00058 -3.10973 D32 -1.06674 0.00000 0.00000 0.00065 0.00065 -1.06609 D33 1.05306 0.00000 0.00000 0.00089 0.00089 1.05396 D34 -1.01822 0.00000 0.00000 0.00073 0.00073 -1.01749 D35 1.02534 0.00000 0.00000 0.00080 0.00080 1.02614 D36 -3.13804 0.00000 0.00000 0.00105 0.00105 -3.13699 D37 -3.13912 0.00001 0.00000 0.01481 0.01481 -3.12431 D38 1.10860 0.00001 0.00000 0.01512 0.01512 1.12372 D39 -1.10372 0.00001 0.00000 0.01511 0.01511 -1.08861 Item Value Threshold Converged? 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Job cpu time: 0 days 0 hours 18 minutes 13.5 seconds. File lengths (MBytes): RWF= 90 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 21 18:21:04 2013.