Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/86409/Gau-2028.inp" -scrdir="/home/scan-user-1/run/86409/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 2029. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 26-Jan-2014 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6343544.cx1b/rwf ---------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) nosymm geom=connectivity int=ultrafine opt=vti ght ---------------------------------------------------------------------- 1/7=1,14=-1,18=20,19=15,26=4,38=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=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/7=1,14=-1,18=20,19=15,26=4/3(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=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/7=1,14=-1,18=20,19=15,26=4/3(-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; -------------------------- [N(CH3)3(CH2OH)]+ frquency -------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -0.31855 1.00375 1.26415 H 0.75619 1.17189 1.21972 H -0.84366 1.95728 1.32996 H -0.57616 0.37603 2.11727 C -0.09422 -1.05418 -0.06955 H -0.41322 -1.64299 0.79054 H -0.40219 -1.55157 -0.99072 H 0.98662 -0.92305 -0.04807 C -2.24182 0.15773 -0.03477 H -2.69577 1.14929 -0.01642 H -2.53275 -0.3708 -0.94352 H -2.56175 -0.40907 0.83981 C -0.30649 1.15638 -1.22008 H -0.81153 2.11645 -1.0877 H -0.69423 0.64176 -2.10438 N -0.74515 0.30033 -0.00114 O 1.05474 1.34059 -1.21505 H 1.48995 0.77771 -1.86956 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0887 estimate D2E/DX2 ! ! R2 R(1,3) 1.0905 estimate D2E/DX2 ! ! R3 R(1,4) 1.09 estimate D2E/DX2 ! ! R4 R(1,16) 1.5092 estimate D2E/DX2 ! ! R5 R(5,6) 1.0901 estimate D2E/DX2 ! ! R6 R(5,7) 1.0912 estimate D2E/DX2 ! ! R7 R(5,8) 1.089 estimate D2E/DX2 ! ! R8 R(5,16) 1.5044 estimate D2E/DX2 ! ! R9 R(9,10) 1.0907 estimate D2E/DX2 ! ! R10 R(9,11) 1.0908 estimate D2E/DX2 ! ! R11 R(9,12) 1.0902 estimate D2E/DX2 ! ! R12 R(9,16) 1.5038 estimate D2E/DX2 ! ! R13 R(13,14) 1.0928 estimate D2E/DX2 ! ! R14 R(13,15) 1.0942 estimate D2E/DX2 ! ! R15 R(13,16) 1.5528 estimate D2E/DX2 ! ! R16 R(13,17) 1.3737 estimate D2E/DX2 ! ! R17 R(17,18) 0.9668 estimate D2E/DX2 ! ! A1 A(2,1,3) 110.0452 estimate D2E/DX2 ! ! A2 A(2,1,4) 110.7423 estimate D2E/DX2 ! ! A3 A(2,1,16) 108.4695 estimate D2E/DX2 ! ! A4 A(3,1,4) 110.0291 estimate D2E/DX2 ! ! A5 A(3,1,16) 108.7844 estimate D2E/DX2 ! ! A6 A(4,1,16) 108.7196 estimate D2E/DX2 ! ! A7 A(6,5,7) 109.7102 estimate D2E/DX2 ! ! A8 A(6,5,8) 109.8739 estimate D2E/DX2 ! ! A9 A(6,5,16) 108.8959 estimate D2E/DX2 ! ! A10 A(7,5,8) 110.5881 estimate D2E/DX2 ! ! A11 A(7,5,16) 109.0665 estimate D2E/DX2 ! ! A12 A(8,5,16) 108.672 estimate D2E/DX2 ! ! A13 A(10,9,11) 110.0908 estimate D2E/DX2 ! ! A14 A(10,9,12) 109.6955 estimate D2E/DX2 ! ! A15 A(10,9,16) 109.1259 estimate D2E/DX2 ! ! A16 A(11,9,12) 109.7648 estimate D2E/DX2 ! ! A17 A(11,9,16) 109.2702 estimate D2E/DX2 ! ! A18 A(12,9,16) 108.8705 estimate D2E/DX2 ! ! A19 A(14,13,15) 110.3246 estimate D2E/DX2 ! ! A20 A(14,13,16) 104.992 estimate D2E/DX2 ! ! A21 A(14,13,17) 109.8584 estimate D2E/DX2 ! ! A22 A(15,13,16) 105.9642 estimate D2E/DX2 ! ! A23 A(15,13,17) 114.6581 estimate D2E/DX2 ! ! A24 A(16,13,17) 110.5487 estimate D2E/DX2 ! ! A25 A(1,16,5) 109.6014 estimate D2E/DX2 ! ! A26 A(1,16,9) 110.1367 estimate D2E/DX2 ! ! A27 A(1,16,13) 108.7428 estimate D2E/DX2 ! ! A28 A(5,16,9) 110.1359 estimate D2E/DX2 ! ! A29 A(5,16,13) 109.783 estimate D2E/DX2 ! ! A30 A(9,16,13) 108.4141 estimate D2E/DX2 ! ! A31 A(13,17,18) 111.441 estimate D2E/DX2 ! ! D1 D(2,1,16,5) 63.6764 estimate D2E/DX2 ! ! D2 D(2,1,16,9) -175.0052 estimate D2E/DX2 ! ! D3 D(2,1,16,13) -56.339 estimate D2E/DX2 ! ! D4 D(3,1,16,5) -176.6335 estimate D2E/DX2 ! ! D5 D(3,1,16,9) -55.3151 estimate D2E/DX2 ! ! D6 D(3,1,16,13) 63.3511 estimate D2E/DX2 ! ! D7 D(4,1,16,5) -56.8167 estimate D2E/DX2 ! ! D8 D(4,1,16,9) 64.5017 estimate D2E/DX2 ! ! D9 D(4,1,16,13) -176.8321 estimate D2E/DX2 ! ! D10 D(6,5,16,1) 60.7382 estimate D2E/DX2 ! ! D11 D(6,5,16,9) -60.5807 estimate D2E/DX2 ! ! D12 D(6,5,16,13) -179.8839 estimate D2E/DX2 ! ! D13 D(7,5,16,1) -179.5608 estimate D2E/DX2 ! ! D14 D(7,5,16,9) 59.1203 estimate D2E/DX2 ! ! D15 D(7,5,16,13) -60.1829 estimate D2E/DX2 ! ! D16 D(8,5,16,1) -58.9284 estimate D2E/DX2 ! ! D17 D(8,5,16,9) 179.7527 estimate D2E/DX2 ! ! D18 D(8,5,16,13) 60.4495 estimate D2E/DX2 ! ! D19 D(10,9,16,1) 60.7833 estimate D2E/DX2 ! ! D20 D(10,9,16,5) -178.2178 estimate D2E/DX2 ! ! D21 D(10,9,16,13) -58.0842 estimate D2E/DX2 ! ! D22 D(11,9,16,1) -178.7926 estimate D2E/DX2 ! ! D23 D(11,9,16,5) -57.7936 estimate D2E/DX2 ! ! D24 D(11,9,16,13) 62.34 estimate D2E/DX2 ! ! D25 D(12,9,16,1) -58.9197 estimate D2E/DX2 ! ! D26 D(12,9,16,5) 62.0792 estimate D2E/DX2 ! ! D27 D(12,9,16,13) -177.7872 estimate D2E/DX2 ! ! D28 D(14,13,16,1) -59.5548 estimate D2E/DX2 ! ! D29 D(14,13,16,5) -179.4574 estimate D2E/DX2 ! ! D30 D(14,13,16,9) 60.1891 estimate D2E/DX2 ! ! D31 D(15,13,16,1) -176.3376 estimate D2E/DX2 ! ! D32 D(15,13,16,5) 63.7597 estimate D2E/DX2 ! ! D33 D(15,13,16,9) -56.5937 estimate D2E/DX2 ! ! D34 D(17,13,16,1) 58.8663 estimate D2E/DX2 ! ! D35 D(17,13,16,5) -61.0364 estimate D2E/DX2 ! ! D36 D(17,13,16,9) 178.6102 estimate D2E/DX2 ! ! D37 D(14,13,17,18) -140.691 estimate D2E/DX2 ! ! D38 D(15,13,17,18) -15.7905 estimate D2E/DX2 ! ! D39 D(16,13,17,18) 103.8976 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 97 maximum allowed number of steps= 108. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.318551 1.003755 1.264151 2 1 0 0.756190 1.171894 1.219719 3 1 0 -0.843662 1.957275 1.329955 4 1 0 -0.576155 0.376029 2.117267 5 6 0 -0.094216 -1.054177 -0.069547 6 1 0 -0.413221 -1.642988 0.790539 7 1 0 -0.402190 -1.551565 -0.990723 8 1 0 0.986624 -0.923045 -0.048073 9 6 0 -2.241817 0.157727 -0.034766 10 1 0 -2.695771 1.149292 -0.016415 11 1 0 -2.532749 -0.370802 -0.943522 12 1 0 -2.561747 -0.409072 0.839807 13 6 0 -0.306492 1.156385 -1.220081 14 1 0 -0.811525 2.116454 -1.087697 15 1 0 -0.694227 0.641758 -2.104381 16 7 0 -0.745152 0.300325 -0.001138 17 8 0 1.054742 1.340593 -1.215047 18 1 0 1.489949 0.777712 -1.869558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088721 0.000000 3 H 1.090538 1.785638 0.000000 4 H 1.090049 1.792801 1.786549 0.000000 5 C 2.462552 2.709389 3.404279 2.657049 0.000000 6 H 2.690450 3.078194 3.665807 2.421401 1.090051 7 H 3.408975 3.693931 4.229941 3.661350 1.091242 8 H 2.671698 2.459505 3.680374 2.969608 1.088977 9 C 2.470203 3.404455 2.656252 2.730079 2.466194 10 H 2.704109 3.666684 2.428138 3.105367 3.409719 11 H 3.415538 4.228078 3.666286 3.708699 2.679044 12 H 2.684786 3.694928 2.965073 2.488145 2.707729 13 C 2.488946 2.661232 2.726291 3.437959 2.501075 14 H 2.648077 2.945181 2.423100 3.654623 3.406474 15 H 3.408692 3.665296 3.680704 4.231650 2.716019 16 N 1.509224 2.122299 2.127674 2.126483 1.504351 17 O 2.854088 2.458796 3.234389 3.833344 2.892611 18 H 3.625176 3.199596 4.132069 4.508315 3.017521 6 7 8 9 10 6 H 0.000000 7 H 1.783641 0.000000 8 H 1.783579 1.792326 0.000000 9 C 2.695824 2.686961 3.404567 0.000000 10 H 3.695678 3.674836 4.225591 1.090693 0.000000 11 H 3.019573 2.436331 3.673253 1.090790 1.787957 12 H 2.478132 3.052837 3.693702 1.090181 1.783137 13 C 3.448257 2.719330 2.714734 2.479470 2.675353 14 H 4.221353 3.692062 3.681401 2.644052 2.373485 15 H 3.698593 2.477133 3.082575 2.629188 2.936558 16 N 2.124475 2.127533 2.120822 1.503819 2.127415 17 O 3.883175 3.246159 2.547651 3.695881 3.942038 18 H 4.069147 3.126991 2.542384 4.204393 4.592653 11 12 13 14 15 11 H 0.000000 12 H 1.783975 0.000000 13 C 2.713854 3.432196 0.000000 14 H 3.028175 3.627235 1.092848 0.000000 15 H 2.398548 3.641444 1.094151 1.795030 0.000000 16 N 2.129320 2.123782 1.552766 2.117390 2.131385 17 O 3.984055 4.512510 1.373651 2.025125 2.082829 18 H 4.284708 5.016508 1.947412 2.774945 2.200966 16 17 18 16 N 0.000000 17 O 2.407354 0.000000 18 H 2.952045 0.966760 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): 4.5528344 2.6803086 2.6737186 Standard basis: 6-31G(d,p) (6D, 7F) 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.9051169571 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.67D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65942761. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.394708397 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.35130 -14.63752 -10.47074 -10.41272 -10.41094 Alpha occ. eigenvalues -- -10.40420 -1.24405 -1.17541 -0.92492 -0.91950 Alpha occ. eigenvalues -- -0.90389 -0.80329 -0.73459 -0.70803 -0.69722 Alpha occ. eigenvalues -- -0.66946 -0.63563 -0.60344 -0.59483 -0.58368 Alpha occ. eigenvalues -- -0.57759 -0.57478 -0.57242 -0.52930 -0.48763 Alpha virt. eigenvalues -- -0.12459 -0.09723 -0.06800 -0.06443 -0.06157 Alpha virt. eigenvalues -- -0.05046 -0.02878 -0.02504 -0.01877 -0.01198 Alpha virt. eigenvalues -- 0.00025 0.00604 0.01064 0.02306 0.03736 Alpha virt. eigenvalues -- 0.04671 0.07486 0.29048 0.29678 0.30072 Alpha virt. eigenvalues -- 0.31336 0.33229 0.37271 0.42200 0.43042 Alpha virt. eigenvalues -- 0.46483 0.53802 0.54799 0.56264 0.58434 Alpha virt. eigenvalues -- 0.59620 0.62399 0.64451 0.66456 0.66781 Alpha virt. eigenvalues -- 0.68394 0.69451 0.70826 0.72207 0.73162 Alpha virt. eigenvalues -- 0.74014 0.74219 0.75661 0.77512 0.78095 Alpha virt. eigenvalues -- 0.83376 0.89923 0.99085 1.03815 1.06079 Alpha virt. eigenvalues -- 1.19247 1.26023 1.26834 1.27810 1.30634 Alpha virt. eigenvalues -- 1.31473 1.42941 1.43200 1.55180 1.60223 Alpha virt. eigenvalues -- 1.60800 1.62961 1.63728 1.64976 1.65625 Alpha virt. eigenvalues -- 1.68972 1.69918 1.72328 1.82402 1.82524 Alpha virt. eigenvalues -- 1.83684 1.85775 1.86329 1.87872 1.89285 Alpha virt. eigenvalues -- 1.90825 1.91287 1.91719 1.93146 1.93501 Alpha virt. eigenvalues -- 2.05322 2.11107 2.11932 2.14373 2.20435 Alpha virt. eigenvalues -- 2.22420 2.23113 2.27103 2.39912 2.40660 Alpha virt. eigenvalues -- 2.41759 2.44843 2.45108 2.46130 2.47684 Alpha virt. eigenvalues -- 2.48936 2.50535 2.53002 2.63706 2.66908 Alpha virt. eigenvalues -- 2.68467 2.70201 2.73456 2.74440 2.74783 Alpha virt. eigenvalues -- 2.76835 2.81843 2.97623 3.03966 3.04956 Alpha virt. eigenvalues -- 3.06833 3.21019 3.22188 3.22354 3.23883 Alpha virt. eigenvalues -- 3.25587 3.28284 3.31124 3.33349 3.79756 Alpha virt. eigenvalues -- 3.98780 4.31198 4.33470 4.34015 4.34738 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.938280 0.389122 0.389073 0.391115 -0.046608 -0.003365 2 H 0.389122 0.474000 -0.021557 -0.022299 -0.003001 -0.000308 3 H 0.389073 -0.021557 0.506179 -0.024011 0.003875 0.000019 4 H 0.391115 -0.022299 -0.024011 0.505072 -0.003246 0.003398 5 C -0.046608 -0.003001 0.003875 -0.003246 4.942811 0.392166 6 H -0.003365 -0.000308 0.000019 0.003398 0.392166 0.493660 7 H 0.003936 0.000014 -0.000202 0.000049 0.387541 -0.023184 8 H -0.002801 0.003210 0.000042 -0.000538 0.386615 -0.021881 9 C -0.043571 0.003707 -0.002719 -0.003286 -0.042106 -0.002643 10 H -0.003423 0.000017 0.003259 -0.000321 0.004071 0.000010 11 H 0.003940 -0.000182 0.000043 -0.000009 -0.003093 -0.000386 12 H -0.002435 0.000006 -0.000519 0.003095 -0.003450 0.002948 13 C -0.039808 -0.005802 -0.002213 0.003543 -0.033168 0.003677 14 H -0.004801 -0.000240 0.003715 -0.000042 0.004591 -0.000144 15 H 0.004341 0.000337 -0.000023 -0.000158 -0.005392 -0.000040 16 N 0.234235 -0.028627 -0.030277 -0.029290 0.225086 -0.028512 17 O -0.004483 0.011026 -0.000240 0.000073 -0.000112 0.000203 18 H 0.000025 -0.000289 0.000003 -0.000005 0.001969 -0.000018 7 8 9 10 11 12 1 C 0.003936 -0.002801 -0.043571 -0.003423 0.003940 -0.002435 2 H 0.000014 0.003210 0.003707 0.000017 -0.000182 0.000006 3 H -0.000202 0.000042 -0.002719 0.003259 0.000043 -0.000519 4 H 0.000049 -0.000538 -0.003286 -0.000321 -0.000009 0.003095 5 C 0.387541 0.386615 -0.042106 0.004071 -0.003093 -0.003450 6 H -0.023184 -0.021881 -0.002643 0.000010 -0.000386 0.002948 7 H 0.514744 -0.023887 -0.003161 0.000004 0.003267 -0.000344 8 H -0.023887 0.498345 0.004101 -0.000187 0.000036 -0.000054 9 C -0.003161 0.004101 4.920456 0.389736 0.389134 0.391297 10 H 0.000004 -0.000187 0.389736 0.501416 -0.023639 -0.023139 11 H 0.003267 0.000036 0.389134 -0.023639 0.506259 -0.023207 12 H -0.000344 -0.000054 0.391297 -0.023139 -0.023207 0.496926 13 C -0.002095 -0.003735 -0.035589 -0.002563 -0.003341 0.002799 14 H -0.000034 0.000226 -0.000496 0.004627 -0.000399 -0.000247 15 H 0.003613 0.000186 0.000316 -0.000731 0.003944 -0.000068 16 N -0.030476 -0.032523 0.232365 -0.029918 -0.029725 -0.027540 17 O -0.000480 0.010602 0.002112 0.000045 0.000026 -0.000081 18 H -0.000044 0.000202 -0.000082 0.000004 -0.000013 0.000003 13 14 15 16 17 18 1 C -0.039808 -0.004801 0.004341 0.234235 -0.004483 0.000025 2 H -0.005802 -0.000240 0.000337 -0.028627 0.011026 -0.000289 3 H -0.002213 0.003715 -0.000023 -0.030277 -0.000240 0.000003 4 H 0.003543 -0.000042 -0.000158 -0.029290 0.000073 -0.000005 5 C -0.033168 0.004591 -0.005392 0.225086 -0.000112 0.001969 6 H 0.003677 -0.000144 -0.000040 -0.028512 0.000203 -0.000018 7 H -0.002095 -0.000034 0.003613 -0.030476 -0.000480 -0.000044 8 H -0.003735 0.000226 0.000186 -0.032523 0.010602 0.000202 9 C -0.035589 -0.000496 0.000316 0.232365 0.002112 -0.000082 10 H -0.002563 0.004627 -0.000731 -0.029918 0.000045 0.000004 11 H -0.003341 -0.000399 0.003944 -0.029725 0.000026 -0.000013 12 H 0.002799 -0.000247 -0.000068 -0.027540 -0.000081 0.000003 13 C 4.733972 0.402650 0.386351 0.165896 0.274753 -0.025483 14 H 0.402650 0.530535 -0.033451 -0.048966 -0.037693 0.005452 15 H 0.386351 -0.033451 0.556286 -0.039503 -0.025104 -0.011226 16 N 0.165896 -0.048966 -0.039503 6.962849 -0.062557 0.000485 17 O 0.274753 -0.037693 -0.025104 -0.062557 8.022590 0.297586 18 H -0.025483 0.005452 -0.011226 0.000485 0.297586 0.377021 Mulliken charges: 1 1 C -0.202771 2 H 0.200865 3 H 0.175555 4 H 0.176860 5 C -0.208549 6 H 0.184400 7 H 0.170739 8 H 0.182042 9 C -0.199569 10 H 0.180732 11 H 0.177345 12 H 0.184009 13 C 0.180156 14 H 0.174717 15 H 0.160324 16 N -0.403001 17 O -0.488265 18 H 0.354412 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.350508 5 C 0.328633 9 C 0.342516 13 C 0.515196 16 N -0.403001 17 O -0.133853 Electronic spatial extent (au): = 691.0723 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.4968 Y= 0.6098 Z= -1.3672 Tot= 3.8038 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.2359 YY= -32.7293 ZZ= -26.9169 XY= -2.8936 XZ= -1.9347 YZ= 0.2583 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.7248 YY= -3.7686 ZZ= 2.0438 XY= -2.8936 XZ= -1.9347 YZ= 0.2583 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 41.0856 YYY= -47.9591 ZZZ= 10.5084 XYY= 9.8887 XXY= -15.0393 XXZ= 1.8704 XZZ= 20.5190 YZZ= -12.6263 YYZ= 9.1955 XYZ= 0.9337 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -285.8483 YYYY= -253.2380 ZZZZ= -205.8820 XXXY= -2.9148 XXXZ= 11.6680 YYYX= -14.9422 YYYZ= 30.1780 ZZZX= 6.4503 ZZZY= 20.7358 XXYY= -97.2317 XXZZ= -80.6424 YYZZ= -79.2467 XXYZ= 7.2692 YYXZ= 10.4805 ZZXY= 3.8302 N-N= 2.849051169571D+02 E-N=-1.231896270768D+03 KE= 2.866401857839D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000179 -0.000000415 -0.000000126 2 1 0.000000274 0.000000366 -0.000000366 3 1 0.000000148 0.000000274 0.000000017 4 1 0.000000610 0.000000426 -0.000000304 5 6 -0.000000629 -0.000000414 0.000000182 6 1 0.000000546 0.000000379 -0.000000269 7 1 0.000000020 0.000000014 0.000000211 8 1 0.000000748 0.000000386 -0.000000291 9 6 -0.000000411 -0.000000215 0.000000205 10 1 0.000000071 -0.000000392 0.000000500 11 1 -0.000000073 -0.000000282 0.000000595 12 1 0.000000426 -0.000000081 0.000000495 13 6 -0.000000166 -0.000000225 -0.000000544 14 1 -0.000000628 0.000000030 -0.000000135 15 1 -0.000000595 -0.000000018 0.000000202 16 7 0.000000324 -0.000000045 0.000000547 17 8 -0.000000211 -0.000000035 -0.000000545 18 1 -0.000000633 0.000000246 -0.000000374 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000748 RMS 0.000000368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000599 RMS 0.000000122 Search for a local minimum. Step number 1 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00247 0.00311 0.00318 0.02040 Eigenvalues --- 0.04607 0.04792 0.04922 0.05251 0.05816 Eigenvalues --- 0.05855 0.05864 0.05871 0.05889 0.05900 Eigenvalues --- 0.06410 0.11091 0.13798 0.14298 0.14506 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22171 0.27417 0.31429 0.31925 0.31980 Eigenvalues --- 0.34337 0.34486 0.34670 0.34722 0.34733 Eigenvalues --- 0.34751 0.34792 0.34807 0.34807 0.34931 Eigenvalues --- 0.34961 0.50281 0.54044 RFO step: Lambda= 0.00000000D+00 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05738 0.00000 0.00000 0.00000 0.00000 2.05738 R2 2.06082 0.00000 0.00000 0.00000 0.00000 2.06082 R3 2.05989 0.00000 0.00000 0.00000 0.00000 2.05989 R4 2.85202 0.00000 0.00000 0.00000 0.00000 2.85202 R5 2.05990 0.00000 0.00000 0.00000 0.00000 2.05990 R6 2.06215 0.00000 0.00000 0.00000 0.00000 2.06215 R7 2.05787 0.00000 0.00000 0.00000 0.00000 2.05787 R8 2.84281 0.00000 0.00000 0.00000 0.00000 2.84281 R9 2.06111 0.00000 0.00000 0.00000 0.00000 2.06111 R10 2.06129 0.00000 0.00000 0.00000 0.00000 2.06129 R11 2.06014 0.00000 0.00000 0.00000 0.00000 2.06014 R12 2.84181 0.00000 0.00000 0.00000 0.00000 2.84181 R13 2.06518 0.00000 0.00000 0.00000 0.00000 2.06518 R14 2.06765 0.00000 0.00000 0.00000 0.00000 2.06764 R15 2.93430 0.00000 0.00000 0.00000 0.00000 2.93430 R16 2.59582 0.00000 0.00000 0.00000 0.00000 2.59582 R17 1.82691 0.00000 0.00000 0.00000 0.00000 1.82691 A1 1.92065 0.00000 0.00000 0.00000 0.00000 1.92065 A2 1.93282 0.00000 0.00000 0.00000 0.00000 1.93282 A3 1.89315 0.00000 0.00000 0.00000 0.00000 1.89315 A4 1.92037 0.00000 0.00000 0.00000 0.00000 1.92037 A5 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A6 1.89752 0.00000 0.00000 0.00000 0.00000 1.89752 A7 1.91480 0.00000 0.00000 0.00000 0.00000 1.91481 A8 1.91766 0.00000 0.00000 0.00000 0.00000 1.91766 A9 1.90059 0.00000 0.00000 0.00000 0.00000 1.90059 A10 1.93013 0.00000 0.00000 0.00000 0.00000 1.93013 A11 1.90357 0.00000 0.00000 0.00000 0.00000 1.90357 A12 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A13 1.92145 0.00000 0.00000 0.00000 0.00000 1.92145 A14 1.91455 0.00000 0.00000 0.00000 0.00000 1.91455 A15 1.90461 0.00000 0.00000 0.00000 0.00000 1.90461 A16 1.91576 0.00000 0.00000 0.00000 0.00000 1.91576 A17 1.90713 0.00000 0.00000 0.00000 0.00000 1.90713 A18 1.90015 0.00000 0.00000 0.00000 0.00000 1.90015 A19 1.92553 0.00000 0.00000 0.00000 0.00000 1.92553 A20 1.83246 0.00000 0.00000 0.00000 0.00000 1.83246 A21 1.91739 0.00000 0.00000 0.00000 0.00000 1.91739 A22 1.84942 0.00000 0.00000 0.00000 0.00000 1.84942 A23 2.00116 0.00000 0.00000 0.00000 0.00000 2.00116 A24 1.92944 0.00000 0.00000 0.00000 0.00000 1.92944 A25 1.91291 0.00000 0.00000 0.00000 0.00000 1.91291 A26 1.92225 0.00000 0.00000 0.00000 0.00000 1.92225 A27 1.89792 0.00000 0.00000 0.00000 0.00000 1.89792 A28 1.92223 0.00000 0.00000 0.00000 0.00000 1.92223 A29 1.91608 0.00000 0.00000 0.00000 0.00000 1.91607 A30 1.89218 0.00000 0.00000 0.00000 0.00000 1.89218 A31 1.94501 0.00000 0.00000 0.00000 0.00000 1.94501 D1 1.11136 0.00000 0.00000 0.00000 0.00000 1.11136 D2 -3.05442 0.00000 0.00000 0.00000 0.00000 -3.05442 D3 -0.98330 0.00000 0.00000 0.00000 0.00000 -0.98330 D4 -3.08284 0.00000 0.00000 0.00000 0.00000 -3.08284 D5 -0.96543 0.00000 0.00000 0.00000 0.00000 -0.96543 D6 1.10568 0.00000 0.00000 0.00000 0.00000 1.10568 D7 -0.99164 0.00000 0.00000 0.00000 0.00000 -0.99164 D8 1.12577 0.00000 0.00000 0.00000 0.00000 1.12577 D9 -3.08630 0.00000 0.00000 0.00000 0.00000 -3.08630 D10 1.06008 0.00000 0.00000 0.00000 0.00000 1.06008 D11 -1.05733 0.00000 0.00000 0.00000 0.00000 -1.05733 D12 -3.13957 0.00000 0.00000 0.00000 0.00000 -3.13957 D13 -3.13393 0.00000 0.00000 0.00000 0.00000 -3.13393 D14 1.03184 0.00000 0.00000 0.00000 0.00000 1.03184 D15 -1.05039 0.00000 0.00000 0.00000 0.00000 -1.05039 D16 -1.02849 0.00000 0.00000 0.00000 0.00000 -1.02849 D17 3.13728 0.00000 0.00000 0.00000 0.00000 3.13728 D18 1.05504 0.00000 0.00000 0.00000 0.00000 1.05504 D19 1.06087 0.00000 0.00000 0.00000 0.00000 1.06087 D20 -3.11049 0.00000 0.00000 0.00000 0.00000 -3.11049 D21 -1.01376 0.00000 0.00000 0.00000 0.00000 -1.01376 D22 -3.12052 0.00000 0.00000 0.00000 0.00000 -3.12052 D23 -1.00869 0.00000 0.00000 0.00000 0.00000 -1.00869 D24 1.08804 0.00000 0.00000 0.00000 0.00000 1.08804 D25 -1.02834 0.00000 0.00000 0.00000 0.00000 -1.02834 D26 1.08349 0.00000 0.00000 0.00000 0.00000 1.08349 D27 -3.10297 0.00000 0.00000 0.00000 0.00000 -3.10297 D28 -1.03943 0.00000 0.00000 0.00000 0.00000 -1.03943 D29 -3.13212 0.00000 0.00000 0.00000 0.00000 -3.13212 D30 1.05050 0.00000 0.00000 0.00000 0.00000 1.05050 D31 -3.07767 0.00000 0.00000 0.00000 0.00000 -3.07767 D32 1.11282 0.00000 0.00000 0.00000 0.00000 1.11282 D33 -0.98775 0.00000 0.00000 0.00000 0.00000 -0.98774 D34 1.02741 0.00000 0.00000 0.00000 0.00000 1.02741 D35 -1.06529 0.00000 0.00000 0.00000 0.00000 -1.06529 D36 3.11734 0.00000 0.00000 0.00000 0.00000 3.11734 D37 -2.45552 0.00000 0.00000 0.00000 0.00000 -2.45552 D38 -0.27560 0.00000 0.00000 0.00000 0.00000 -0.27560 D39 1.81335 0.00000 0.00000 0.00000 0.00000 1.81335 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000002 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-2.372510D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0887 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0905 -DE/DX = 0.0 ! ! R3 R(1,4) 1.09 -DE/DX = 0.0 ! ! R4 R(1,16) 1.5092 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0901 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0912 -DE/DX = 0.0 ! ! R7 R(5,8) 1.089 -DE/DX = 0.0 ! ! R8 R(5,16) 1.5044 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0907 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0908 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0902 -DE/DX = 0.0 ! ! R12 R(9,16) 1.5038 -DE/DX = 0.0 ! ! R13 R(13,14) 1.0928 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0942 -DE/DX = 0.0 ! ! R15 R(13,16) 1.5528 -DE/DX = 0.0 ! ! R16 R(13,17) 1.3737 -DE/DX = 0.0 ! ! R17 R(17,18) 0.9668 -DE/DX = 0.0 ! ! A1 A(2,1,3) 110.0452 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.7423 -DE/DX = 0.0 ! ! A3 A(2,1,16) 108.4695 -DE/DX = 0.0 ! ! A4 A(3,1,4) 110.0291 -DE/DX = 0.0 ! ! A5 A(3,1,16) 108.7844 -DE/DX = 0.0 ! ! A6 A(4,1,16) 108.7196 -DE/DX = 0.0 ! ! A7 A(6,5,7) 109.7102 -DE/DX = 0.0 ! ! A8 A(6,5,8) 109.8739 -DE/DX = 0.0 ! ! A9 A(6,5,16) 108.8959 -DE/DX = 0.0 ! ! A10 A(7,5,8) 110.5881 -DE/DX = 0.0 ! ! A11 A(7,5,16) 109.0665 -DE/DX = 0.0 ! ! A12 A(8,5,16) 108.672 -DE/DX = 0.0 ! ! A13 A(10,9,11) 110.0908 -DE/DX = 0.0 ! ! A14 A(10,9,12) 109.6955 -DE/DX = 0.0 ! ! A15 A(10,9,16) 109.1259 -DE/DX = 0.0 ! ! A16 A(11,9,12) 109.7648 -DE/DX = 0.0 ! ! A17 A(11,9,16) 109.2702 -DE/DX = 0.0 ! ! A18 A(12,9,16) 108.8705 -DE/DX = 0.0 ! ! A19 A(14,13,15) 110.3246 -DE/DX = 0.0 ! ! A20 A(14,13,16) 104.992 -DE/DX = 0.0 ! ! A21 A(14,13,17) 109.8584 -DE/DX = 0.0 ! ! A22 A(15,13,16) 105.9642 -DE/DX = 0.0 ! ! A23 A(15,13,17) 114.6581 -DE/DX = 0.0 ! ! A24 A(16,13,17) 110.5487 -DE/DX = 0.0 ! ! A25 A(1,16,5) 109.6014 -DE/DX = 0.0 ! ! A26 A(1,16,9) 110.1367 -DE/DX = 0.0 ! ! A27 A(1,16,13) 108.7428 -DE/DX = 0.0 ! ! A28 A(5,16,9) 110.1359 -DE/DX = 0.0 ! ! A29 A(5,16,13) 109.783 -DE/DX = 0.0 ! ! A30 A(9,16,13) 108.4141 -DE/DX = 0.0 ! ! A31 A(13,17,18) 111.441 -DE/DX = 0.0 ! ! D1 D(2,1,16,5) 63.6764 -DE/DX = 0.0 ! ! D2 D(2,1,16,9) -175.0052 -DE/DX = 0.0 ! ! D3 D(2,1,16,13) -56.339 -DE/DX = 0.0 ! ! D4 D(3,1,16,5) -176.6335 -DE/DX = 0.0 ! ! D5 D(3,1,16,9) -55.3151 -DE/DX = 0.0 ! ! D6 D(3,1,16,13) 63.3511 -DE/DX = 0.0 ! ! D7 D(4,1,16,5) -56.8167 -DE/DX = 0.0 ! ! D8 D(4,1,16,9) 64.5017 -DE/DX = 0.0 ! ! D9 D(4,1,16,13) -176.8321 -DE/DX = 0.0 ! ! D10 D(6,5,16,1) 60.7382 -DE/DX = 0.0 ! ! D11 D(6,5,16,9) -60.5807 -DE/DX = 0.0 ! ! D12 D(6,5,16,13) -179.8839 -DE/DX = 0.0 ! ! D13 D(7,5,16,1) -179.5608 -DE/DX = 0.0 ! ! D14 D(7,5,16,9) 59.1203 -DE/DX = 0.0 ! ! D15 D(7,5,16,13) -60.1829 -DE/DX = 0.0 ! ! D16 D(8,5,16,1) -58.9284 -DE/DX = 0.0 ! ! D17 D(8,5,16,9) 179.7527 -DE/DX = 0.0 ! ! D18 D(8,5,16,13) 60.4495 -DE/DX = 0.0 ! ! D19 D(10,9,16,1) 60.7833 -DE/DX = 0.0 ! ! D20 D(10,9,16,5) -178.2178 -DE/DX = 0.0 ! ! D21 D(10,9,16,13) -58.0842 -DE/DX = 0.0 ! ! D22 D(11,9,16,1) -178.7926 -DE/DX = 0.0 ! ! D23 D(11,9,16,5) -57.7936 -DE/DX = 0.0 ! ! D24 D(11,9,16,13) 62.34 -DE/DX = 0.0 ! ! D25 D(12,9,16,1) -58.9197 -DE/DX = 0.0 ! ! D26 D(12,9,16,5) 62.0792 -DE/DX = 0.0 ! ! D27 D(12,9,16,13) -177.7872 -DE/DX = 0.0 ! ! D28 D(14,13,16,1) -59.5548 -DE/DX = 0.0 ! ! D29 D(14,13,16,5) -179.4574 -DE/DX = 0.0 ! ! D30 D(14,13,16,9) 60.1891 -DE/DX = 0.0 ! ! D31 D(15,13,16,1) -176.3376 -DE/DX = 0.0 ! ! D32 D(15,13,16,5) 63.7597 -DE/DX = 0.0 ! ! D33 D(15,13,16,9) -56.5937 -DE/DX = 0.0 ! ! D34 D(17,13,16,1) 58.8663 -DE/DX = 0.0 ! ! D35 D(17,13,16,5) -61.0364 -DE/DX = 0.0 ! ! D36 D(17,13,16,9) 178.6102 -DE/DX = 0.0 ! ! D37 D(14,13,17,18) -140.691 -DE/DX = 0.0 ! ! D38 D(15,13,17,18) -15.7905 -DE/DX = 0.0 ! ! D39 D(16,13,17,18) 103.8976 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.318551 1.003755 1.264151 2 1 0 0.756190 1.171894 1.219719 3 1 0 -0.843662 1.957275 1.329955 4 1 0 -0.576155 0.376029 2.117267 5 6 0 -0.094216 -1.054177 -0.069547 6 1 0 -0.413221 -1.642988 0.790539 7 1 0 -0.402190 -1.551565 -0.990723 8 1 0 0.986624 -0.923045 -0.048073 9 6 0 -2.241817 0.157727 -0.034766 10 1 0 -2.695771 1.149292 -0.016415 11 1 0 -2.532749 -0.370802 -0.943522 12 1 0 -2.561747 -0.409072 0.839807 13 6 0 -0.306492 1.156385 -1.220081 14 1 0 -0.811525 2.116454 -1.087697 15 1 0 -0.694227 0.641758 -2.104381 16 7 0 -0.745152 0.300325 -0.001138 17 8 0 1.054742 1.340593 -1.215047 18 1 0 1.489949 0.777712 -1.869558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088721 0.000000 3 H 1.090538 1.785638 0.000000 4 H 1.090049 1.792801 1.786549 0.000000 5 C 2.462552 2.709389 3.404279 2.657049 0.000000 6 H 2.690450 3.078194 3.665807 2.421401 1.090051 7 H 3.408975 3.693931 4.229941 3.661350 1.091242 8 H 2.671698 2.459505 3.680374 2.969608 1.088977 9 C 2.470203 3.404455 2.656252 2.730079 2.466194 10 H 2.704109 3.666684 2.428138 3.105367 3.409719 11 H 3.415538 4.228078 3.666286 3.708699 2.679044 12 H 2.684786 3.694928 2.965073 2.488145 2.707729 13 C 2.488946 2.661232 2.726291 3.437959 2.501075 14 H 2.648077 2.945181 2.423100 3.654623 3.406474 15 H 3.408692 3.665296 3.680704 4.231650 2.716019 16 N 1.509224 2.122299 2.127674 2.126483 1.504351 17 O 2.854088 2.458796 3.234389 3.833344 2.892611 18 H 3.625176 3.199596 4.132069 4.508315 3.017521 6 7 8 9 10 6 H 0.000000 7 H 1.783641 0.000000 8 H 1.783579 1.792326 0.000000 9 C 2.695824 2.686961 3.404567 0.000000 10 H 3.695678 3.674836 4.225591 1.090693 0.000000 11 H 3.019573 2.436331 3.673253 1.090790 1.787957 12 H 2.478132 3.052837 3.693702 1.090181 1.783137 13 C 3.448257 2.719330 2.714734 2.479470 2.675353 14 H 4.221353 3.692062 3.681401 2.644052 2.373485 15 H 3.698593 2.477133 3.082575 2.629188 2.936558 16 N 2.124475 2.127533 2.120822 1.503819 2.127415 17 O 3.883175 3.246159 2.547651 3.695881 3.942038 18 H 4.069147 3.126991 2.542384 4.204393 4.592653 11 12 13 14 15 11 H 0.000000 12 H 1.783975 0.000000 13 C 2.713854 3.432196 0.000000 14 H 3.028175 3.627235 1.092848 0.000000 15 H 2.398548 3.641444 1.094151 1.795030 0.000000 16 N 2.129320 2.123782 1.552766 2.117390 2.131385 17 O 3.984055 4.512510 1.373651 2.025125 2.082829 18 H 4.284708 5.016508 1.947412 2.774945 2.200966 16 17 18 16 N 0.000000 17 O 2.407354 0.000000 18 H 2.952045 0.966760 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): 4.5528344 2.6803086 2.6737186 1\1\GINC-CX1-14-33-2\FOpt\RB3LYP\6-31G(d,p)\C4H12N1O1(1+)\SCAN-USER-1\ 26-Jan-2014\0\\# freq b3lyp/6-31g(d,p) nosymm geom=connectivity int=ul trafine opt=vtight\\[N(CH3)3(CH2OH)]+ frquency\\1,1\C,-0.318551,1.0037 55,1.264151\H,0.75619,1.171894,1.219719\H,-0.843662,1.957275,1.329955\ H,-0.576155,0.376029,2.117267\C,-0.094216,-1.054177,-0.069547\H,-0.413 221,-1.642988,0.790539\H,-0.40219,-1.551565,-0.990723\H,0.986624,-0.92 3045,-0.048073\C,-2.241817,0.157727,-0.034766\H,-2.695771,1.149292,-0. 016415\H,-2.532749,-0.370802,-0.943522\H,-2.561747,-0.409072,0.839807\ C,-0.306492,1.156385,-1.220081\H,-0.811525,2.116454,-1.087697\H,-0.694 227,0.641758,-2.104381\N,-0.745152,0.300325,-0.001138\O,1.054742,1.340 593,-1.215047\H,1.489949,0.777712,-1.869558\\Version=ES64L-G09RevD.01\ HF=-289.3947084\RMSD=3.546e-09\RMSF=3.683e-07\Dipole=-0.5293367,-0.638 3256,-0.1357704\Quadrupole=1.2823365,-2.8018703,1.5195338,-2.1512879,- 1.4384037,0.1920247\PG=C01 [X(C4H12N1O1)]\\@ THERE IS NO SUBJECT, HOWEVER COMPLEX, WHICH, IF STUDIED WITH PATIENCE AND INTELLIGIENCE WILL NOT BECOME MORE COMPLEX QUOTED BY D. GORDON ROHMAN Job cpu time: 0 days 0 hours 2 minutes 12.4 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Sun Jan 26 11:50:34 2014. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/7=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=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=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; 1/7=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "chk.chk" -------------------------- [N(CH3)3(CH2OH)]+ frquency -------------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.318551,1.003755,1.264151 H,0,0.75619,1.171894,1.219719 H,0,-0.843662,1.957275,1.329955 H,0,-0.576155,0.376029,2.117267 C,0,-0.094216,-1.054177,-0.069547 H,0,-0.413221,-1.642988,0.790539 H,0,-0.40219,-1.551565,-0.990723 H,0,0.986624,-0.923045,-0.048073 C,0,-2.241817,0.157727,-0.034766 H,0,-2.695771,1.149292,-0.016415 H,0,-2.532749,-0.370802,-0.943522 H,0,-2.561747,-0.409072,0.839807 C,0,-0.306492,1.156385,-1.220081 H,0,-0.811525,2.116454,-1.087697 H,0,-0.694227,0.641758,-2.104381 N,0,-0.745152,0.300325,-0.001138 O,0,1.054742,1.340593,-1.215047 H,0,1.489949,0.777712,-1.869558 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0887 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0905 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.09 calculate D2E/DX2 analytically ! ! R4 R(1,16) 1.5092 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0901 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.0912 calculate D2E/DX2 analytically ! ! R7 R(5,8) 1.089 calculate D2E/DX2 analytically ! ! R8 R(5,16) 1.5044 calculate D2E/DX2 analytically ! ! R9 R(9,10) 1.0907 calculate D2E/DX2 analytically ! ! R10 R(9,11) 1.0908 calculate D2E/DX2 analytically ! ! R11 R(9,12) 1.0902 calculate D2E/DX2 analytically ! ! R12 R(9,16) 1.5038 calculate D2E/DX2 analytically ! ! R13 R(13,14) 1.0928 calculate D2E/DX2 analytically ! ! R14 R(13,15) 1.0942 calculate D2E/DX2 analytically ! ! R15 R(13,16) 1.5528 calculate D2E/DX2 analytically ! ! R16 R(13,17) 1.3737 calculate D2E/DX2 analytically ! ! R17 R(17,18) 0.9668 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 110.0452 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 110.7423 calculate D2E/DX2 analytically ! ! A3 A(2,1,16) 108.4695 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 110.0291 calculate D2E/DX2 analytically ! ! A5 A(3,1,16) 108.7844 calculate D2E/DX2 analytically ! ! A6 A(4,1,16) 108.7196 calculate D2E/DX2 analytically ! ! A7 A(6,5,7) 109.7102 calculate D2E/DX2 analytically ! ! A8 A(6,5,8) 109.8739 calculate D2E/DX2 analytically ! ! A9 A(6,5,16) 108.8959 calculate D2E/DX2 analytically ! ! A10 A(7,5,8) 110.5881 calculate D2E/DX2 analytically ! ! A11 A(7,5,16) 109.0665 calculate D2E/DX2 analytically ! ! A12 A(8,5,16) 108.672 calculate D2E/DX2 analytically ! ! A13 A(10,9,11) 110.0908 calculate D2E/DX2 analytically ! ! A14 A(10,9,12) 109.6955 calculate D2E/DX2 analytically ! ! A15 A(10,9,16) 109.1259 calculate D2E/DX2 analytically ! ! A16 A(11,9,12) 109.7648 calculate D2E/DX2 analytically ! ! A17 A(11,9,16) 109.2702 calculate D2E/DX2 analytically ! ! A18 A(12,9,16) 108.8705 calculate D2E/DX2 analytically ! ! A19 A(14,13,15) 110.3246 calculate D2E/DX2 analytically ! ! A20 A(14,13,16) 104.992 calculate D2E/DX2 analytically ! ! A21 A(14,13,17) 109.8584 calculate D2E/DX2 analytically ! ! A22 A(15,13,16) 105.9642 calculate D2E/DX2 analytically ! ! A23 A(15,13,17) 114.6581 calculate D2E/DX2 analytically ! ! A24 A(16,13,17) 110.5487 calculate D2E/DX2 analytically ! ! A25 A(1,16,5) 109.6014 calculate D2E/DX2 analytically ! ! A26 A(1,16,9) 110.1367 calculate D2E/DX2 analytically ! ! A27 A(1,16,13) 108.7428 calculate D2E/DX2 analytically ! ! A28 A(5,16,9) 110.1359 calculate D2E/DX2 analytically ! ! A29 A(5,16,13) 109.783 calculate D2E/DX2 analytically ! ! A30 A(9,16,13) 108.4141 calculate D2E/DX2 analytically ! ! A31 A(13,17,18) 111.441 calculate D2E/DX2 analytically ! ! D1 D(2,1,16,5) 63.6764 calculate D2E/DX2 analytically ! ! D2 D(2,1,16,9) -175.0052 calculate D2E/DX2 analytically ! ! D3 D(2,1,16,13) -56.339 calculate D2E/DX2 analytically ! ! D4 D(3,1,16,5) -176.6335 calculate D2E/DX2 analytically ! ! D5 D(3,1,16,9) -55.3151 calculate D2E/DX2 analytically ! ! D6 D(3,1,16,13) 63.3511 calculate D2E/DX2 analytically ! ! D7 D(4,1,16,5) -56.8167 calculate D2E/DX2 analytically ! ! D8 D(4,1,16,9) 64.5017 calculate D2E/DX2 analytically ! ! D9 D(4,1,16,13) -176.8321 calculate D2E/DX2 analytically ! ! D10 D(6,5,16,1) 60.7382 calculate D2E/DX2 analytically ! ! D11 D(6,5,16,9) -60.5807 calculate D2E/DX2 analytically ! ! D12 D(6,5,16,13) -179.8839 calculate D2E/DX2 analytically ! ! D13 D(7,5,16,1) -179.5608 calculate D2E/DX2 analytically ! ! D14 D(7,5,16,9) 59.1203 calculate D2E/DX2 analytically ! ! D15 D(7,5,16,13) -60.1829 calculate D2E/DX2 analytically ! ! D16 D(8,5,16,1) -58.9284 calculate D2E/DX2 analytically ! ! D17 D(8,5,16,9) 179.7527 calculate D2E/DX2 analytically ! ! D18 D(8,5,16,13) 60.4495 calculate D2E/DX2 analytically ! ! D19 D(10,9,16,1) 60.7833 calculate D2E/DX2 analytically ! ! D20 D(10,9,16,5) -178.2178 calculate D2E/DX2 analytically ! ! D21 D(10,9,16,13) -58.0842 calculate D2E/DX2 analytically ! ! D22 D(11,9,16,1) -178.7926 calculate D2E/DX2 analytically ! ! D23 D(11,9,16,5) -57.7936 calculate D2E/DX2 analytically ! ! D24 D(11,9,16,13) 62.34 calculate D2E/DX2 analytically ! ! D25 D(12,9,16,1) -58.9197 calculate D2E/DX2 analytically ! ! D26 D(12,9,16,5) 62.0792 calculate D2E/DX2 analytically ! ! D27 D(12,9,16,13) -177.7872 calculate D2E/DX2 analytically ! ! D28 D(14,13,16,1) -59.5548 calculate D2E/DX2 analytically ! ! D29 D(14,13,16,5) -179.4574 calculate D2E/DX2 analytically ! ! D30 D(14,13,16,9) 60.1891 calculate D2E/DX2 analytically ! ! D31 D(15,13,16,1) -176.3376 calculate D2E/DX2 analytically ! ! D32 D(15,13,16,5) 63.7597 calculate D2E/DX2 analytically ! ! D33 D(15,13,16,9) -56.5937 calculate D2E/DX2 analytically ! ! D34 D(17,13,16,1) 58.8663 calculate D2E/DX2 analytically ! ! D35 D(17,13,16,5) -61.0364 calculate D2E/DX2 analytically ! ! D36 D(17,13,16,9) 178.6102 calculate D2E/DX2 analytically ! ! D37 D(14,13,17,18) -140.691 calculate D2E/DX2 analytically ! ! D38 D(15,13,17,18) -15.7905 calculate D2E/DX2 analytically ! ! D39 D(16,13,17,18) 103.8976 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 -0.318551 1.003755 1.264151 2 1 0 0.756190 1.171894 1.219719 3 1 0 -0.843662 1.957275 1.329955 4 1 0 -0.576155 0.376029 2.117267 5 6 0 -0.094216 -1.054177 -0.069547 6 1 0 -0.413221 -1.642988 0.790539 7 1 0 -0.402190 -1.551565 -0.990723 8 1 0 0.986624 -0.923045 -0.048073 9 6 0 -2.241817 0.157727 -0.034766 10 1 0 -2.695771 1.149292 -0.016415 11 1 0 -2.532749 -0.370802 -0.943522 12 1 0 -2.561747 -0.409072 0.839807 13 6 0 -0.306492 1.156385 -1.220081 14 1 0 -0.811525 2.116454 -1.087697 15 1 0 -0.694227 0.641758 -2.104381 16 7 0 -0.745152 0.300325 -0.001138 17 8 0 1.054742 1.340593 -1.215047 18 1 0 1.489949 0.777712 -1.869558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088721 0.000000 3 H 1.090538 1.785638 0.000000 4 H 1.090049 1.792801 1.786549 0.000000 5 C 2.462552 2.709389 3.404279 2.657049 0.000000 6 H 2.690450 3.078194 3.665807 2.421401 1.090051 7 H 3.408975 3.693931 4.229941 3.661350 1.091242 8 H 2.671698 2.459505 3.680374 2.969608 1.088977 9 C 2.470203 3.404455 2.656252 2.730079 2.466194 10 H 2.704109 3.666684 2.428138 3.105367 3.409719 11 H 3.415538 4.228078 3.666286 3.708699 2.679044 12 H 2.684786 3.694928 2.965073 2.488145 2.707729 13 C 2.488946 2.661232 2.726291 3.437959 2.501075 14 H 2.648077 2.945181 2.423100 3.654623 3.406474 15 H 3.408692 3.665296 3.680704 4.231650 2.716019 16 N 1.509224 2.122299 2.127674 2.126483 1.504351 17 O 2.854088 2.458796 3.234389 3.833344 2.892611 18 H 3.625176 3.199596 4.132069 4.508315 3.017521 6 7 8 9 10 6 H 0.000000 7 H 1.783641 0.000000 8 H 1.783579 1.792326 0.000000 9 C 2.695824 2.686961 3.404567 0.000000 10 H 3.695678 3.674836 4.225591 1.090693 0.000000 11 H 3.019573 2.436331 3.673253 1.090790 1.787957 12 H 2.478132 3.052837 3.693702 1.090181 1.783137 13 C 3.448257 2.719330 2.714734 2.479470 2.675353 14 H 4.221353 3.692062 3.681401 2.644052 2.373485 15 H 3.698593 2.477133 3.082575 2.629188 2.936558 16 N 2.124475 2.127533 2.120822 1.503819 2.127415 17 O 3.883175 3.246159 2.547651 3.695881 3.942038 18 H 4.069147 3.126991 2.542384 4.204393 4.592653 11 12 13 14 15 11 H 0.000000 12 H 1.783975 0.000000 13 C 2.713854 3.432196 0.000000 14 H 3.028175 3.627235 1.092848 0.000000 15 H 2.398548 3.641444 1.094151 1.795030 0.000000 16 N 2.129320 2.123782 1.552766 2.117390 2.131385 17 O 3.984055 4.512510 1.373651 2.025125 2.082829 18 H 4.284708 5.016508 1.947412 2.774945 2.200966 16 17 18 16 N 0.000000 17 O 2.407354 0.000000 18 H 2.952045 0.966760 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): 4.5528344 2.6803086 2.6737186 Standard basis: 6-31G(d,p) (6D, 7F) 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.9051169571 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.67D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=65942761. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -289.394708397 A.U. after 1 cycles NFock= 1 Conv=0.16D-08 -V/T= 2.0096 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=65862020. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 5.48D-15 1.75D-09 XBig12= 2.95D+01 1.65D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 5.48D-15 1.75D-09 XBig12= 1.68D+00 2.10D-01. 54 vectors produced by pass 2 Test12= 5.48D-15 1.75D-09 XBig12= 1.40D-02 2.56D-02. 54 vectors produced by pass 3 Test12= 5.48D-15 1.75D-09 XBig12= 2.05D-05 5.25D-04. 54 vectors produced by pass 4 Test12= 5.48D-15 1.75D-09 XBig12= 1.57D-08 1.63D-05. 14 vectors produced by pass 5 Test12= 5.48D-15 1.75D-09 XBig12= 8.68D-12 3.41D-07. 3 vectors produced by pass 6 Test12= 5.48D-15 1.75D-09 XBig12= 4.17D-15 7.69D-09. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 287 with 57 vectors. Isotropic polarizability for W= 0.000000 51.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.35130 -14.63752 -10.47074 -10.41272 -10.41094 Alpha occ. eigenvalues -- -10.40420 -1.24405 -1.17541 -0.92492 -0.91950 Alpha occ. eigenvalues -- -0.90389 -0.80329 -0.73459 -0.70803 -0.69722 Alpha occ. eigenvalues -- -0.66946 -0.63563 -0.60344 -0.59483 -0.58368 Alpha occ. eigenvalues -- -0.57759 -0.57478 -0.57242 -0.52930 -0.48763 Alpha virt. eigenvalues -- -0.12459 -0.09723 -0.06800 -0.06443 -0.06157 Alpha virt. eigenvalues -- -0.05046 -0.02878 -0.02504 -0.01877 -0.01198 Alpha virt. eigenvalues -- 0.00025 0.00604 0.01064 0.02306 0.03736 Alpha virt. eigenvalues -- 0.04671 0.07486 0.29048 0.29678 0.30072 Alpha virt. eigenvalues -- 0.31336 0.33229 0.37271 0.42200 0.43042 Alpha virt. eigenvalues -- 0.46483 0.53802 0.54799 0.56264 0.58434 Alpha virt. eigenvalues -- 0.59620 0.62399 0.64451 0.66456 0.66781 Alpha virt. eigenvalues -- 0.68394 0.69451 0.70826 0.72207 0.73162 Alpha virt. eigenvalues -- 0.74014 0.74219 0.75661 0.77512 0.78095 Alpha virt. eigenvalues -- 0.83376 0.89923 0.99085 1.03815 1.06079 Alpha virt. eigenvalues -- 1.19247 1.26023 1.26834 1.27810 1.30634 Alpha virt. eigenvalues -- 1.31473 1.42941 1.43200 1.55180 1.60223 Alpha virt. eigenvalues -- 1.60800 1.62961 1.63728 1.64976 1.65625 Alpha virt. eigenvalues -- 1.68972 1.69918 1.72328 1.82402 1.82524 Alpha virt. eigenvalues -- 1.83684 1.85775 1.86329 1.87872 1.89285 Alpha virt. eigenvalues -- 1.90825 1.91287 1.91719 1.93146 1.93501 Alpha virt. eigenvalues -- 2.05322 2.11107 2.11932 2.14373 2.20435 Alpha virt. eigenvalues -- 2.22420 2.23113 2.27103 2.39912 2.40660 Alpha virt. eigenvalues -- 2.41759 2.44843 2.45108 2.46130 2.47684 Alpha virt. eigenvalues -- 2.48936 2.50535 2.53002 2.63706 2.66908 Alpha virt. eigenvalues -- 2.68467 2.70201 2.73456 2.74440 2.74783 Alpha virt. eigenvalues -- 2.76835 2.81843 2.97623 3.03966 3.04956 Alpha virt. eigenvalues -- 3.06833 3.21019 3.22188 3.22354 3.23883 Alpha virt. eigenvalues -- 3.25587 3.28284 3.31124 3.33349 3.79756 Alpha virt. eigenvalues -- 3.98780 4.31198 4.33470 4.34015 4.34738 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.938279 0.389122 0.389073 0.391115 -0.046608 -0.003365 2 H 0.389122 0.474000 -0.021557 -0.022299 -0.003001 -0.000308 3 H 0.389073 -0.021557 0.506179 -0.024011 0.003875 0.000019 4 H 0.391115 -0.022299 -0.024011 0.505072 -0.003246 0.003398 5 C -0.046608 -0.003001 0.003875 -0.003246 4.942811 0.392166 6 H -0.003365 -0.000308 0.000019 0.003398 0.392166 0.493660 7 H 0.003936 0.000014 -0.000202 0.000049 0.387541 -0.023184 8 H -0.002801 0.003210 0.000042 -0.000538 0.386615 -0.021881 9 C -0.043571 0.003707 -0.002719 -0.003286 -0.042106 -0.002643 10 H -0.003423 0.000017 0.003259 -0.000321 0.004071 0.000010 11 H 0.003940 -0.000182 0.000043 -0.000009 -0.003093 -0.000386 12 H -0.002435 0.000006 -0.000519 0.003095 -0.003450 0.002948 13 C -0.039808 -0.005802 -0.002213 0.003543 -0.033168 0.003677 14 H -0.004801 -0.000240 0.003715 -0.000042 0.004591 -0.000144 15 H 0.004341 0.000337 -0.000023 -0.000158 -0.005392 -0.000040 16 N 0.234235 -0.028627 -0.030277 -0.029290 0.225086 -0.028512 17 O -0.004483 0.011026 -0.000240 0.000073 -0.000112 0.000203 18 H 0.000025 -0.000289 0.000003 -0.000005 0.001969 -0.000018 7 8 9 10 11 12 1 C 0.003936 -0.002801 -0.043571 -0.003423 0.003940 -0.002435 2 H 0.000014 0.003210 0.003707 0.000017 -0.000182 0.000006 3 H -0.000202 0.000042 -0.002719 0.003259 0.000043 -0.000519 4 H 0.000049 -0.000538 -0.003286 -0.000321 -0.000009 0.003095 5 C 0.387541 0.386615 -0.042106 0.004071 -0.003093 -0.003450 6 H -0.023184 -0.021881 -0.002643 0.000010 -0.000386 0.002948 7 H 0.514745 -0.023887 -0.003161 0.000004 0.003267 -0.000344 8 H -0.023887 0.498345 0.004101 -0.000187 0.000036 -0.000054 9 C -0.003161 0.004101 4.920456 0.389736 0.389134 0.391297 10 H 0.000004 -0.000187 0.389736 0.501416 -0.023639 -0.023139 11 H 0.003267 0.000036 0.389134 -0.023639 0.506259 -0.023207 12 H -0.000344 -0.000054 0.391297 -0.023139 -0.023207 0.496926 13 C -0.002095 -0.003735 -0.035589 -0.002563 -0.003341 0.002799 14 H -0.000034 0.000226 -0.000496 0.004627 -0.000399 -0.000247 15 H 0.003613 0.000186 0.000316 -0.000731 0.003944 -0.000068 16 N -0.030476 -0.032523 0.232365 -0.029918 -0.029725 -0.027540 17 O -0.000480 0.010602 0.002112 0.000045 0.000026 -0.000081 18 H -0.000044 0.000202 -0.000082 0.000004 -0.000013 0.000003 13 14 15 16 17 18 1 C -0.039808 -0.004801 0.004341 0.234235 -0.004483 0.000025 2 H -0.005802 -0.000240 0.000337 -0.028627 0.011026 -0.000289 3 H -0.002213 0.003715 -0.000023 -0.030277 -0.000240 0.000003 4 H 0.003543 -0.000042 -0.000158 -0.029290 0.000073 -0.000005 5 C -0.033168 0.004591 -0.005392 0.225086 -0.000112 0.001969 6 H 0.003677 -0.000144 -0.000040 -0.028512 0.000203 -0.000018 7 H -0.002095 -0.000034 0.003613 -0.030476 -0.000480 -0.000044 8 H -0.003735 0.000226 0.000186 -0.032523 0.010602 0.000202 9 C -0.035589 -0.000496 0.000316 0.232365 0.002112 -0.000082 10 H -0.002563 0.004627 -0.000731 -0.029918 0.000045 0.000004 11 H -0.003341 -0.000399 0.003944 -0.029725 0.000026 -0.000013 12 H 0.002799 -0.000247 -0.000068 -0.027540 -0.000081 0.000003 13 C 4.733971 0.402650 0.386351 0.165896 0.274753 -0.025483 14 H 0.402650 0.530535 -0.033451 -0.048966 -0.037693 0.005452 15 H 0.386351 -0.033451 0.556286 -0.039503 -0.025104 -0.011226 16 N 0.165896 -0.048966 -0.039503 6.962849 -0.062557 0.000485 17 O 0.274753 -0.037693 -0.025104 -0.062557 8.022590 0.297586 18 H -0.025483 0.005452 -0.011226 0.000485 0.297586 0.377021 Mulliken charges: 1 1 C -0.202771 2 H 0.200865 3 H 0.175555 4 H 0.176860 5 C -0.208549 6 H 0.184400 7 H 0.170739 8 H 0.182042 9 C -0.199569 10 H 0.180732 11 H 0.177345 12 H 0.184009 13 C 0.180156 14 H 0.174717 15 H 0.160324 16 N -0.403001 17 O -0.488265 18 H 0.354412 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.350508 5 C 0.328633 9 C 0.342516 13 C 0.515196 16 N -0.403001 17 O -0.133853 APT charges: 1 1 C 0.172448 2 H 0.076058 3 H 0.047176 4 H 0.048832 5 C 0.165986 6 H 0.055083 7 H 0.040981 8 H 0.061132 9 C 0.181495 10 H 0.050264 11 H 0.046039 12 H 0.053751 13 C 0.702341 14 H 0.009838 15 H -0.001563 16 N -0.445046 17 O -0.576530 18 H 0.311715 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.344514 5 C 0.323183 9 C 0.331549 13 C 0.710616 16 N -0.445046 17 O -0.264815 Electronic spatial extent (au): = 691.0723 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.4968 Y= 0.6098 Z= -1.3672 Tot= 3.8038 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.2359 YY= -32.7293 ZZ= -26.9169 XY= -2.8936 XZ= -1.9347 YZ= 0.2583 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.7248 YY= -3.7686 ZZ= 2.0438 XY= -2.8936 XZ= -1.9347 YZ= 0.2583 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 41.0856 YYY= -47.9591 ZZZ= 10.5084 XYY= 9.8887 XXY= -15.0393 XXZ= 1.8704 XZZ= 20.5190 YZZ= -12.6263 YYZ= 9.1955 XYZ= 0.9337 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -285.8483 YYYY= -253.2380 ZZZZ= -205.8820 XXXY= -2.9148 XXXZ= 11.6680 YYYX= -14.9422 YYYZ= 30.1780 ZZZX= 6.4503 ZZZY= 20.7358 XXYY= -97.2317 XXZZ= -80.6424 YYZZ= -79.2467 XXYZ= 7.2692 YYXZ= 10.4805 ZZXY= 3.8302 N-N= 2.849051169571D+02 E-N=-1.231896266254D+03 KE= 2.866401842256D+02 Exact polarizability: 52.935 0.250 49.937 -2.076 0.125 51.199 Approx polarizability: 71.767 0.458 67.935 -1.937 0.715 68.674 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -10.1362 -4.1239 -0.0012 -0.0010 -0.0007 9.3237 Low frequencies --- 130.8137 213.8884 255.5467 Diagonal vibrational polarizability: 11.7432854 19.8704787 22.0225140 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 -- 130.8135 213.8881 255.5466 Red. masses -- 2.1523 1.1228 2.6980 Frc consts -- 0.0217 0.0303 0.1038 IR Inten -- 5.0686 3.2837 29.2020 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.00 -0.07 0.04 -0.01 -0.02 -0.02 -0.10 0.11 2 1 0.11 -0.20 -0.03 -0.01 0.24 -0.18 0.01 -0.22 0.23 3 1 0.26 0.11 -0.19 -0.18 -0.14 0.13 0.09 -0.04 0.09 4 1 -0.08 0.13 -0.03 0.32 -0.13 -0.03 -0.18 -0.09 0.07 5 6 -0.08 -0.08 0.02 -0.04 -0.03 0.00 -0.03 -0.06 0.13 6 1 0.05 0.03 0.15 -0.27 -0.12 -0.15 -0.31 -0.10 0.00 7 1 -0.26 -0.17 0.13 0.17 0.08 -0.13 0.21 0.02 0.01 8 1 -0.06 -0.13 -0.18 -0.03 -0.08 0.27 -0.02 -0.14 0.46 9 6 0.00 0.04 0.03 0.00 0.02 0.01 0.03 0.06 -0.09 10 1 0.05 0.06 0.19 0.03 0.04 -0.36 0.09 0.08 0.05 11 1 -0.08 0.18 -0.02 0.00 -0.30 0.20 0.09 0.25 -0.22 12 1 0.01 -0.06 -0.03 -0.04 0.35 0.22 -0.08 -0.09 -0.23 13 6 0.01 -0.11 -0.08 0.00 -0.02 -0.02 0.01 -0.01 0.00 14 1 -0.21 -0.20 -0.27 -0.04 -0.04 -0.05 -0.01 -0.03 0.03 15 1 0.24 -0.31 -0.06 0.05 -0.06 -0.01 -0.06 -0.06 0.06 16 7 0.01 -0.04 -0.03 0.00 -0.01 -0.01 0.04 -0.02 0.06 17 8 -0.03 0.17 0.10 -0.01 0.05 0.02 -0.03 0.14 -0.21 18 1 0.19 0.21 0.21 0.06 -0.02 0.13 0.00 -0.30 0.18 4 5 6 A A A Frequencies -- 268.2187 287.9778 340.7602 Red. masses -- 1.0629 1.1456 1.5084 Frc consts -- 0.0451 0.0560 0.1032 IR Inten -- 1.7848 0.0380 53.1345 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 -0.02 0.01 0.03 -0.03 0.09 0.00 -0.04 2 1 -0.04 0.32 -0.19 0.06 -0.28 0.12 0.08 -0.01 -0.13 3 1 -0.23 -0.11 0.13 0.28 0.19 -0.22 0.10 0.00 0.00 4 1 0.32 -0.09 -0.02 -0.30 0.20 0.00 0.16 0.01 -0.01 5 6 -0.01 0.01 -0.01 0.02 0.02 -0.05 0.01 -0.03 0.09 6 1 -0.14 -0.05 -0.10 -0.30 -0.15 -0.28 -0.15 -0.01 0.04 7 1 0.11 0.08 -0.09 0.35 0.21 -0.26 0.16 -0.03 0.04 8 1 -0.01 -0.01 0.16 0.01 0.01 0.37 0.01 -0.03 0.25 9 6 -0.01 -0.01 0.02 0.00 -0.03 0.05 0.01 0.03 -0.10 10 1 -0.03 -0.03 0.45 -0.03 -0.04 0.10 0.05 0.05 -0.06 11 1 -0.05 0.35 -0.17 -0.03 -0.02 0.06 0.07 0.12 -0.18 12 1 0.06 -0.37 -0.19 0.06 -0.05 0.06 -0.08 -0.03 -0.18 13 6 0.01 -0.02 -0.02 -0.02 -0.01 -0.01 -0.06 0.01 0.04 14 1 0.00 -0.02 -0.07 -0.01 0.00 -0.04 -0.10 -0.01 0.11 15 1 0.04 -0.06 -0.01 0.00 -0.02 -0.01 -0.07 0.07 0.02 16 7 -0.01 0.01 0.00 -0.01 0.01 -0.01 0.01 -0.02 -0.01 17 8 0.01 -0.02 0.02 -0.01 -0.03 0.04 -0.05 -0.04 0.05 18 1 0.04 -0.12 0.14 0.00 -0.04 0.05 -0.16 0.57 -0.54 7 8 9 A A A Frequencies -- 355.0036 392.0557 433.8205 Red. masses -- 2.2019 1.7010 2.5010 Frc consts -- 0.1635 0.1540 0.2773 IR Inten -- 3.5770 26.0200 3.5273 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.08 0.08 0.13 -0.03 -0.02 0.00 0.17 0.08 2 1 -0.08 -0.02 0.17 0.15 -0.15 -0.16 -0.01 0.26 0.10 3 1 -0.13 -0.12 0.18 0.26 0.03 0.05 -0.09 0.14 -0.11 4 1 -0.08 -0.21 -0.01 0.17 -0.01 0.00 0.00 0.29 0.17 5 6 0.15 0.08 -0.05 0.06 0.07 0.01 -0.04 -0.06 -0.15 6 1 0.23 -0.02 -0.09 0.20 0.08 0.06 0.00 -0.22 -0.25 7 1 0.24 0.10 -0.09 0.07 -0.01 0.06 -0.23 0.19 -0.23 8 1 0.13 0.26 -0.04 0.05 0.19 -0.04 -0.02 -0.20 -0.29 9 6 -0.01 0.17 0.02 -0.04 0.01 -0.11 0.10 0.01 -0.09 10 1 0.15 0.24 0.02 -0.04 0.01 -0.19 0.11 0.02 -0.19 11 1 -0.11 0.21 0.03 0.08 -0.01 -0.14 0.26 0.03 -0.15 12 1 -0.09 0.23 0.03 -0.16 0.03 -0.14 -0.09 0.01 -0.17 13 6 -0.03 -0.14 -0.07 -0.06 0.00 0.03 -0.04 -0.10 0.10 14 1 -0.15 -0.17 -0.29 0.00 0.03 0.01 -0.09 -0.12 0.02 15 1 0.09 -0.35 0.00 -0.08 0.01 0.02 -0.05 -0.19 0.16 16 7 0.00 0.01 0.01 -0.04 0.02 0.01 0.08 -0.01 0.12 17 8 -0.04 -0.05 0.02 -0.08 -0.03 0.05 -0.06 -0.01 0.00 18 1 0.02 0.19 -0.14 0.00 -0.53 0.53 -0.06 -0.06 0.04 10 11 12 A A A Frequencies -- 448.7728 551.8912 736.5062 Red. masses -- 2.1629 3.0641 4.1974 Frc consts -- 0.2567 0.5499 1.3415 IR Inten -- 6.0624 2.2215 21.8341 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.03 0.13 -0.05 -0.04 0.00 -0.07 -0.12 -0.23 2 1 0.09 -0.13 0.09 -0.06 0.04 0.24 -0.07 -0.11 -0.23 3 1 0.16 0.00 0.32 -0.15 -0.10 0.08 -0.05 -0.12 -0.21 4 1 0.08 -0.17 0.03 -0.19 -0.22 -0.17 -0.05 -0.11 -0.22 5 6 -0.12 0.13 0.00 -0.05 -0.01 0.03 -0.11 0.23 0.01 6 1 -0.16 0.12 -0.03 -0.22 0.22 0.13 -0.09 0.23 0.01 7 1 -0.17 0.19 -0.01 -0.14 -0.11 0.12 -0.09 0.22 0.01 8 1 -0.11 0.03 -0.02 -0.02 -0.26 0.07 -0.11 0.24 0.01 9 6 0.00 -0.12 -0.04 0.26 0.03 0.01 0.12 0.01 0.01 10 1 -0.24 -0.23 -0.11 0.19 -0.01 0.05 0.07 -0.02 0.05 11 1 0.21 -0.23 -0.04 0.17 0.00 0.05 0.08 -0.03 0.04 12 1 0.08 -0.19 -0.05 0.36 0.02 0.04 0.25 0.00 0.04 13 6 0.02 -0.04 -0.09 -0.11 0.06 -0.08 0.02 -0.20 0.30 14 1 -0.07 -0.05 -0.35 -0.09 0.08 -0.08 -0.01 -0.21 0.24 15 1 0.13 -0.28 0.01 -0.13 0.10 -0.10 -0.02 -0.19 0.32 16 7 -0.02 0.13 0.04 0.13 0.09 -0.12 0.01 0.02 -0.02 17 8 0.03 -0.02 -0.01 -0.13 -0.07 0.09 0.03 0.05 -0.05 18 1 0.04 0.22 -0.20 -0.07 -0.22 0.26 -0.08 -0.03 -0.06 13 14 15 A A A Frequencies -- 838.7380 931.4016 982.4191 Red. masses -- 3.2711 2.4729 2.3480 Frc consts -- 1.3558 1.2639 1.3352 IR Inten -- 96.0646 22.5014 11.7946 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.09 0.08 0.07 0.07 0.16 -0.04 0.06 0.08 2 1 0.07 0.08 0.28 0.06 0.13 0.16 -0.02 -0.20 -0.33 3 1 0.00 0.05 0.23 -0.04 0.02 -0.03 0.21 0.19 0.26 4 1 -0.10 -0.17 -0.16 0.00 0.10 0.16 0.15 0.02 0.10 5 6 0.08 -0.10 -0.04 -0.10 0.15 -0.02 -0.02 -0.12 -0.02 6 1 -0.14 0.21 0.09 -0.02 0.18 0.03 0.18 -0.13 0.05 7 1 0.05 -0.27 0.06 0.09 -0.06 0.03 0.26 -0.27 -0.04 8 1 0.10 -0.27 0.06 -0.11 0.26 0.06 -0.08 0.38 0.04 9 6 -0.19 0.01 -0.05 0.02 -0.04 -0.03 0.18 0.04 -0.03 10 1 -0.33 -0.06 0.09 0.28 0.07 0.08 -0.04 -0.06 0.08 11 1 -0.32 -0.11 0.06 -0.31 0.04 0.03 0.02 -0.07 0.09 12 1 0.25 -0.03 0.09 0.05 0.08 0.06 0.41 0.01 0.04 13 6 -0.04 -0.12 0.18 0.01 -0.10 -0.04 -0.02 -0.02 0.05 14 1 -0.03 -0.08 0.02 0.13 -0.10 0.43 -0.01 0.00 -0.07 15 1 -0.02 -0.05 0.13 -0.13 0.35 -0.24 0.05 -0.03 0.03 16 7 0.09 0.14 -0.20 0.00 -0.17 -0.12 -0.21 0.03 -0.06 17 8 0.03 0.02 -0.02 -0.02 0.01 0.00 0.03 0.02 -0.01 18 1 -0.10 -0.10 0.00 0.19 0.10 0.06 -0.06 -0.04 -0.04 16 17 18 A A A Frequencies -- 1032.6339 1075.2595 1122.1737 Red. masses -- 1.2967 1.1953 1.4490 Frc consts -- 0.8147 0.8142 1.0750 IR Inten -- 20.1293 0.3152 37.9132 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.05 0.07 -0.03 0.00 -0.03 -0.08 0.03 2 1 -0.01 0.07 -0.09 0.04 0.26 0.29 -0.06 0.06 -0.23 3 1 -0.03 -0.03 -0.22 -0.22 -0.17 -0.29 0.03 -0.03 -0.31 4 1 0.07 0.19 0.22 -0.15 0.09 0.02 0.16 0.28 0.35 5 6 -0.01 0.04 -0.04 -0.06 -0.02 -0.04 0.01 0.01 0.01 6 1 -0.13 0.26 0.06 0.13 0.05 0.09 0.01 -0.01 -0.01 7 1 0.03 -0.19 0.07 0.26 -0.28 -0.01 -0.03 0.04 0.00 8 1 0.00 -0.06 0.11 -0.11 0.37 0.10 0.02 -0.07 -0.01 9 6 0.01 -0.04 -0.02 -0.01 0.06 0.04 -0.03 0.06 -0.08 10 1 0.23 0.06 0.04 -0.33 -0.09 -0.10 -0.31 -0.07 0.17 11 1 -0.21 0.05 0.00 0.37 -0.07 -0.01 -0.21 -0.18 0.12 12 1 -0.05 0.09 0.05 -0.01 -0.15 -0.09 0.50 -0.01 0.07 13 6 -0.02 0.10 0.05 0.00 0.01 0.00 0.08 0.01 -0.01 14 1 -0.26 0.03 -0.38 -0.03 0.00 -0.03 0.13 0.04 0.02 15 1 0.26 -0.30 0.16 0.02 -0.02 0.01 -0.06 -0.05 0.09 16 7 0.01 -0.05 -0.02 0.00 -0.01 0.00 0.04 0.02 0.03 17 8 0.03 -0.01 0.00 0.00 0.00 0.00 -0.09 -0.02 0.00 18 1 -0.35 -0.18 -0.10 -0.03 -0.02 -0.01 0.19 0.13 0.07 19 20 21 A A A Frequencies -- 1132.7951 1183.8642 1218.9745 Red. masses -- 1.2679 3.3433 1.2603 Frc consts -- 0.9586 2.7607 1.1033 IR Inten -- 6.7946 90.6024 8.1731 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.03 -0.02 0.00 0.07 -0.04 -0.04 0.01 0.03 2 1 0.05 0.04 0.22 0.04 -0.11 0.14 -0.03 -0.10 -0.16 3 1 -0.07 -0.04 0.07 0.05 0.08 0.32 0.08 0.07 0.04 4 1 -0.10 -0.11 -0.17 -0.02 -0.20 -0.25 0.10 0.01 0.08 5 6 -0.05 -0.01 0.09 -0.02 -0.01 -0.06 0.04 0.05 0.00 6 1 0.25 -0.44 -0.10 0.03 0.16 0.07 -0.12 0.06 -0.05 7 1 -0.01 0.33 -0.10 0.14 -0.28 0.03 -0.14 0.07 0.05 8 1 -0.07 0.22 -0.17 -0.03 0.06 0.13 0.08 -0.24 -0.01 9 6 -0.01 0.00 -0.06 0.00 -0.05 0.04 -0.01 0.08 0.05 10 1 -0.04 -0.01 0.12 0.16 0.03 -0.06 -0.33 -0.07 -0.10 11 1 -0.24 -0.08 0.06 0.01 0.09 -0.05 0.34 -0.07 0.02 12 1 0.26 0.04 0.06 -0.21 0.02 0.01 0.03 -0.16 -0.09 13 6 0.02 0.05 0.01 0.31 0.05 0.07 0.03 -0.02 -0.01 14 1 -0.22 -0.07 -0.04 0.19 0.00 0.01 -0.22 -0.19 0.19 15 1 0.24 -0.03 -0.04 0.49 -0.12 0.10 0.33 0.20 -0.28 16 7 0.03 -0.04 -0.01 -0.02 0.00 -0.01 0.00 -0.06 -0.04 17 8 -0.01 -0.01 0.01 -0.25 -0.04 -0.03 -0.01 0.01 0.01 18 1 -0.31 -0.16 -0.06 -0.01 0.13 0.02 -0.38 -0.17 -0.09 22 23 24 A A A Frequencies -- 1276.0240 1289.3021 1329.3896 Red. masses -- 2.0431 1.8703 1.7331 Frc consts -- 1.9600 1.8318 1.8046 IR Inten -- 5.9594 1.5358 19.3950 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.04 0.02 -0.04 -0.06 0.07 0.00 0.06 0.03 2 1 0.07 0.30 0.26 -0.07 0.08 -0.27 0.02 -0.13 -0.03 3 1 -0.28 -0.24 -0.28 0.11 0.04 -0.27 0.00 0.05 0.09 4 1 -0.29 0.11 0.01 0.14 0.17 0.29 0.02 -0.12 -0.10 5 6 0.10 0.00 0.05 -0.04 -0.04 0.08 0.01 0.05 0.05 6 1 -0.22 -0.07 -0.12 0.16 -0.30 -0.03 -0.04 -0.14 -0.09 7 1 -0.31 0.25 0.05 0.07 0.26 -0.12 -0.07 0.14 0.02 8 1 0.14 -0.32 -0.12 -0.06 0.19 -0.21 0.03 -0.11 -0.14 9 6 0.07 -0.01 0.00 -0.02 -0.06 0.09 0.00 0.06 0.04 10 1 0.04 -0.01 -0.01 0.19 0.05 -0.22 -0.20 -0.03 -0.14 11 1 -0.04 0.04 0.00 0.17 0.21 -0.13 0.21 -0.07 0.05 12 1 0.00 0.04 0.00 -0.35 -0.02 -0.02 0.00 -0.20 -0.13 13 6 0.03 -0.03 0.04 0.02 -0.02 0.04 -0.02 0.09 0.05 14 1 0.18 0.07 -0.09 0.07 0.03 -0.11 0.05 0.18 -0.27 15 1 0.13 0.07 -0.06 0.08 0.10 -0.05 -0.17 -0.35 0.38 16 7 -0.21 0.03 -0.04 0.06 0.10 -0.15 0.00 -0.15 -0.11 17 8 -0.03 0.01 -0.01 -0.03 0.00 -0.01 0.00 -0.02 -0.02 18 1 0.01 0.04 -0.02 -0.01 0.01 0.01 0.43 0.16 0.12 25 26 27 A A A Frequencies -- 1397.1102 1432.7899 1445.0157 Red. masses -- 1.1762 1.1987 1.1430 Frc consts -- 1.3527 1.4499 1.4062 IR Inten -- 17.2571 3.0022 6.7220 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.01 -0.01 -0.01 -0.02 -0.02 -0.06 2 1 0.01 -0.06 0.02 -0.01 0.08 0.06 -0.02 0.11 0.38 3 1 -0.01 0.01 0.00 0.03 0.00 0.06 0.18 0.07 0.28 4 1 0.05 -0.03 -0.01 0.00 0.10 0.08 0.22 0.22 0.20 5 6 -0.01 0.02 0.00 0.00 0.01 0.00 0.04 -0.07 0.00 6 1 0.03 -0.06 -0.03 0.03 -0.09 -0.05 -0.31 0.30 0.11 7 1 0.02 -0.04 0.02 0.01 -0.06 0.03 -0.25 0.31 -0.10 8 1 0.00 -0.05 -0.01 0.02 -0.08 -0.01 -0.03 0.45 -0.03 9 6 -0.01 0.01 0.01 0.04 -0.01 0.02 0.01 0.01 0.00 10 1 0.02 0.02 -0.04 -0.16 -0.09 -0.07 -0.06 -0.02 -0.01 11 1 0.02 -0.04 0.03 -0.19 0.09 0.02 -0.03 -0.01 0.02 12 1 0.04 -0.09 -0.04 -0.22 0.03 -0.05 -0.04 -0.02 -0.03 13 6 0.04 -0.05 -0.05 0.06 0.03 -0.07 0.00 0.00 0.00 14 1 0.58 0.24 -0.18 -0.29 -0.25 0.51 0.05 0.03 -0.03 15 1 -0.36 -0.09 0.14 -0.34 -0.37 0.34 -0.02 -0.02 0.02 16 7 0.01 -0.03 -0.01 -0.03 0.04 -0.04 0.00 -0.03 -0.02 17 8 -0.01 0.05 0.05 0.01 0.00 0.02 0.00 0.00 0.00 18 1 -0.57 -0.14 -0.16 -0.11 -0.06 -0.01 -0.02 -0.01 0.00 28 29 30 A A A Frequencies -- 1451.9867 1486.2568 1495.8457 Red. masses -- 1.1446 1.0445 1.0603 Frc consts -- 1.4218 1.3594 1.3978 IR Inten -- 9.2451 0.1007 5.2709 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 -0.05 -0.03 0.01 0.01 -0.01 -0.02 -0.01 2 1 -0.02 0.14 0.31 -0.01 -0.02 0.26 -0.05 0.24 0.11 3 1 0.13 0.04 0.25 0.14 0.12 -0.35 0.23 0.11 0.02 4 1 0.13 0.23 0.19 0.37 -0.27 -0.08 0.04 -0.02 0.00 5 6 -0.01 0.04 0.00 0.02 0.02 0.01 -0.02 0.02 0.02 6 1 0.11 -0.17 -0.08 -0.23 -0.22 -0.25 0.04 0.01 0.03 7 1 0.10 -0.15 0.06 -0.13 -0.27 0.21 0.25 -0.02 -0.06 8 1 0.02 -0.23 -0.02 0.00 0.16 -0.07 0.01 -0.19 -0.18 9 6 -0.07 -0.01 0.00 0.01 -0.02 -0.01 0.02 0.03 -0.04 10 1 0.37 0.19 -0.02 -0.17 -0.10 0.16 0.04 0.02 0.50 11 1 0.40 0.00 -0.14 0.11 0.15 -0.14 0.09 -0.45 0.23 12 1 0.39 -0.04 0.14 -0.04 0.30 0.18 -0.40 0.04 -0.16 13 6 0.00 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 14 1 -0.06 -0.04 0.07 0.00 0.00 -0.02 -0.03 -0.01 -0.10 15 1 -0.02 -0.05 0.04 -0.01 0.02 0.00 -0.04 0.09 -0.02 16 7 -0.04 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 -0.01 17 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.03 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1501.3383 1503.6277 1513.6950 Red. masses -- 1.1015 1.0858 1.0906 Frc consts -- 1.4628 1.4463 1.4723 IR Inten -- 3.4532 1.1931 25.3833 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.05 -0.02 -0.03 -0.02 0.01 -0.02 -0.02 2 1 0.05 -0.32 0.31 -0.06 0.33 0.15 -0.03 0.13 -0.21 3 1 -0.21 -0.12 0.13 0.32 0.15 0.05 0.01 -0.03 0.35 4 1 0.28 0.22 0.21 0.05 -0.02 0.00 -0.31 0.24 0.08 5 6 -0.03 0.03 0.01 -0.01 0.03 -0.03 0.01 0.03 0.01 6 1 0.13 0.01 0.05 0.31 -0.23 -0.07 -0.23 -0.20 -0.23 7 1 0.33 -0.03 -0.08 -0.24 -0.10 0.13 0.00 -0.28 0.17 8 1 0.02 -0.31 -0.17 0.00 -0.10 0.42 -0.01 0.14 -0.18 9 6 0.05 -0.01 0.01 0.04 0.01 0.02 0.01 0.00 -0.01 10 1 -0.29 -0.15 -0.10 -0.10 -0.05 -0.25 -0.12 -0.06 0.09 11 1 -0.22 0.20 -0.03 -0.33 0.04 0.10 -0.02 0.01 0.00 12 1 -0.12 0.11 0.02 -0.06 -0.19 -0.15 -0.11 0.10 0.02 13 6 -0.03 -0.01 0.02 -0.02 -0.01 0.02 -0.06 0.00 -0.01 14 1 0.08 0.06 -0.11 0.06 0.06 -0.13 0.29 0.15 0.18 15 1 0.11 0.09 -0.10 0.09 0.09 -0.08 0.33 -0.19 -0.05 16 7 0.00 0.00 0.00 0.01 0.00 0.00 0.04 0.00 0.00 17 8 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 18 1 0.04 0.02 0.00 0.05 0.03 0.00 0.01 0.01 0.00 34 35 36 A A A Frequencies -- 1521.4984 1530.2289 1540.5913 Red. masses -- 1.0547 1.0764 1.0726 Frc consts -- 1.4386 1.4851 1.4999 IR Inten -- 33.0167 17.0945 51.3161 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 -0.02 -0.01 0.02 0.00 0.02 0.00 2 1 -0.03 0.18 -0.12 -0.04 0.22 0.07 0.06 -0.33 0.10 3 1 0.10 0.04 0.15 0.24 0.15 -0.23 -0.24 -0.11 -0.10 4 1 -0.19 0.04 -0.02 0.09 -0.24 -0.13 0.21 0.05 0.09 5 6 -0.01 0.00 -0.02 -0.01 -0.02 0.01 0.00 -0.01 -0.02 6 1 0.28 0.09 0.15 0.04 0.22 0.18 0.24 -0.09 0.03 7 1 -0.09 0.21 -0.10 0.24 0.17 -0.18 -0.29 0.09 0.03 8 1 0.00 -0.13 0.27 0.01 -0.15 -0.15 -0.01 0.03 0.39 9 6 0.00 -0.03 -0.01 0.00 0.00 0.00 -0.01 0.01 -0.01 10 1 -0.28 -0.15 0.24 0.00 0.00 -0.13 0.11 0.05 0.26 11 1 0.25 0.22 -0.23 -0.04 0.09 -0.04 0.14 -0.23 0.08 12 1 -0.03 0.45 0.28 0.12 -0.03 0.03 -0.16 0.02 -0.05 13 6 0.01 0.00 0.00 -0.06 0.01 -0.03 -0.04 0.01 -0.01 14 1 0.04 0.03 -0.09 0.27 0.12 0.36 0.18 0.08 0.27 15 1 -0.08 0.00 0.04 0.34 -0.33 0.01 0.25 -0.24 0.01 16 7 0.00 -0.04 -0.02 -0.02 -0.01 0.01 0.00 0.03 -0.04 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.03 0.00 -0.02 0.00 0.00 -0.01 0.02 0.02 0.00 37 38 39 A A A Frequencies -- 3074.3150 3085.3360 3088.6102 Red. masses -- 1.0558 1.0316 1.0312 Frc consts -- 5.8792 5.7858 5.7961 IR Inten -- 8.9812 1.8176 2.2466 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.02 2 1 0.02 0.00 0.00 -0.06 -0.01 0.00 0.27 0.04 -0.01 3 1 -0.02 0.03 0.00 0.05 -0.08 0.00 -0.16 0.29 0.01 4 1 -0.01 -0.02 0.02 0.02 0.05 -0.06 -0.08 -0.19 0.25 5 6 0.00 0.00 0.00 0.00 -0.02 0.00 0.01 -0.03 -0.01 6 1 -0.01 -0.02 0.03 0.07 0.12 -0.19 0.13 0.23 -0.35 7 1 -0.02 -0.02 -0.05 0.08 0.12 0.24 0.15 0.23 0.43 8 1 0.03 0.00 0.00 -0.20 -0.03 0.00 -0.40 -0.05 -0.01 9 6 0.01 0.00 0.00 0.04 0.00 0.00 -0.01 0.00 0.00 10 1 -0.05 0.11 0.00 -0.21 0.47 0.01 0.07 -0.16 0.00 11 1 -0.03 -0.06 -0.11 -0.13 -0.26 -0.44 0.04 0.07 0.13 12 1 -0.03 -0.05 0.08 -0.13 -0.25 0.39 0.04 0.08 -0.12 13 6 -0.05 0.01 -0.05 0.01 0.00 0.01 0.00 0.00 0.00 14 1 0.27 -0.52 -0.09 -0.04 0.07 0.01 0.03 -0.06 -0.01 15 1 0.26 0.37 0.62 -0.04 -0.06 -0.10 0.02 0.03 0.05 16 7 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 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 3094.7400 3146.7182 3182.0117 Red. masses -- 1.0329 1.1152 1.1084 Frc consts -- 5.8286 6.5059 6.6124 IR Inten -- 1.2495 4.2619 0.0187 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.03 0.00 0.00 0.00 0.00 -0.02 0.01 2 1 0.41 0.06 -0.02 0.01 0.00 0.00 -0.02 -0.01 0.00 3 1 -0.25 0.45 0.02 0.01 -0.02 0.00 -0.08 0.14 0.01 4 1 -0.12 -0.29 0.38 -0.01 -0.02 0.03 0.04 0.10 -0.13 5 6 -0.01 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 -0.07 6 1 -0.07 -0.13 0.19 0.01 0.02 -0.02 -0.16 -0.28 0.40 7 1 -0.09 -0.13 -0.25 -0.01 -0.01 -0.02 0.15 0.23 0.43 8 1 0.23 0.03 0.00 -0.01 0.00 0.00 0.13 0.02 -0.01 9 6 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 0.04 0.05 10 1 -0.07 0.17 0.00 0.02 -0.04 0.00 0.14 -0.32 0.00 11 1 -0.05 -0.09 -0.16 -0.01 -0.03 -0.05 -0.12 -0.24 -0.41 12 1 -0.05 -0.09 0.14 0.00 0.00 0.00 0.05 0.10 -0.13 13 6 0.01 0.00 0.01 0.01 -0.08 -0.05 0.00 0.00 0.00 14 1 -0.03 0.07 0.01 -0.36 0.70 0.10 0.00 0.00 0.00 15 1 -0.04 -0.06 -0.10 0.20 0.28 0.48 0.00 0.00 0.00 16 7 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 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 3184.3927 3186.3053 3189.6923 Red. masses -- 1.1086 1.1087 1.1082 Frc consts -- 6.6232 6.6316 6.6432 IR Inten -- 1.1315 0.5004 0.8790 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 0.01 -0.05 0.02 0.02 -0.07 0.03 2 1 0.03 0.01 0.00 -0.04 -0.01 0.01 -0.09 -0.02 0.01 3 1 0.05 -0.08 0.00 -0.20 0.35 0.02 -0.28 0.49 0.03 4 1 -0.03 -0.06 0.08 0.09 0.22 -0.29 0.13 0.31 -0.41 5 6 -0.01 0.00 -0.05 0.00 0.00 -0.02 0.01 0.00 0.02 6 1 -0.12 -0.21 0.30 -0.04 -0.08 0.11 0.05 0.09 -0.13 7 1 0.12 0.18 0.34 0.04 0.07 0.13 -0.06 -0.09 -0.16 8 1 0.09 0.01 -0.01 0.04 0.00 0.00 -0.09 -0.01 0.00 9 6 0.01 -0.08 -0.01 0.00 0.02 -0.07 0.00 -0.04 0.04 10 1 -0.26 0.58 0.01 0.06 -0.13 -0.01 -0.13 0.29 0.01 11 1 0.11 0.20 0.36 0.11 0.23 0.37 -0.03 -0.05 -0.08 12 1 0.07 0.11 -0.19 -0.18 -0.34 0.52 0.13 0.23 -0.35 13 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.02 0.05 0.01 -0.01 0.03 0.00 -0.01 0.03 0.00 15 1 0.01 0.02 0.04 0.01 0.02 0.03 0.00 0.01 0.01 16 7 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 0.00 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 -- 3198.9050 3206.2528 3824.5739 Red. masses -- 1.1082 1.1083 1.0678 Frc consts -- 6.6814 6.7128 9.2025 IR Inten -- 0.1518 0.3608 105.1218 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.01 -0.09 -0.01 0.03 0.00 0.00 0.00 2 1 -0.20 -0.03 0.01 0.82 0.12 -0.04 0.00 0.00 0.00 3 1 -0.04 0.08 0.00 0.12 -0.23 -0.01 0.00 0.00 0.00 4 1 -0.02 -0.05 0.06 0.09 0.25 -0.32 0.00 0.00 0.00 5 6 -0.08 -0.04 0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 6 1 0.13 0.24 -0.37 0.03 0.06 -0.10 0.00 0.00 0.00 7 1 0.06 0.10 0.21 0.01 0.02 0.04 0.00 0.00 0.00 8 1 0.81 0.11 0.02 0.20 0.02 0.00 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 0.01 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 0.01 0.01 -0.02 0.01 0.01 -0.02 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 16 7 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 0.03 -0.04 -0.04 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.46 0.58 0.68 ------------------- - 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 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 7 and mass 14.00307 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 -- 396.39948 673.33336 674.99295 X 0.75127 -0.63476 0.18078 Y 0.41224 0.66521 0.62254 Z -0.51542 -0.39317 0.76142 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21850 0.12863 0.12832 Rotational constants (GHZ): 4.55283 2.68031 2.67372 Zero-point vibrational energy 443276.6 (Joules/Mol) 105.94566 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 188.21 307.74 367.67 385.91 414.34 (Kelvin) 490.28 510.77 564.08 624.17 645.68 794.05 1059.67 1206.76 1340.08 1413.48 1485.73 1547.06 1614.56 1629.84 1703.31 1753.83 1835.91 1855.02 1912.69 2010.13 2061.46 2079.05 2089.08 2138.39 2152.19 2160.09 2163.38 2177.87 2189.09 2201.66 2216.56 4423.25 4439.10 4443.82 4452.64 4527.42 4578.20 4581.63 4584.38 4589.25 4602.51 4613.08 5502.70 Zero-point correction= 0.168835 (Hartree/Particle) Thermal correction to Energy= 0.176526 Thermal correction to Enthalpy= 0.177470 Thermal correction to Gibbs Free Energy= 0.138221 Sum of electronic and zero-point Energies= -289.225873 Sum of electronic and thermal Energies= -289.218183 Sum of electronic and thermal Enthalpies= -289.217239 Sum of electronic and thermal Free Energies= -289.256488 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 110.771 28.606 82.606 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.407 Rotational 0.889 2.981 26.691 Vibrational 108.994 22.644 16.509 Vibration 1 0.612 1.923 2.934 Vibration 2 0.644 1.820 2.010 Vibration 3 0.666 1.753 1.692 Vibration 4 0.673 1.732 1.608 Vibration 5 0.685 1.696 1.486 Vibration 6 0.720 1.594 1.209 Vibration 7 0.731 1.565 1.144 Vibration 8 0.759 1.487 0.992 Vibration 9 0.795 1.397 0.846 Vibration 10 0.808 1.364 0.799 Vibration 11 0.907 1.136 0.540 Q Log10(Q) Ln(Q) Total Bot 0.264828D-63 -63.577036 -146.391535 Total V=0 0.120665D+15 14.081580 32.424035 Vib (Bot) 0.518564D-76 -76.285197 -175.653158 Vib (Bot) 1 0.155812D+01 0.192602 0.443483 Vib (Bot) 2 0.927140D+00 -0.032855 -0.075650 Vib (Bot) 3 0.761717D+00 -0.118207 -0.272181 Vib (Bot) 4 0.721190D+00 -0.141951 -0.326853 Vib (Bot) 5 0.664786D+00 -0.177318 -0.408290 Vib (Bot) 6 0.544652D+00 -0.263881 -0.607608 Vib (Bot) 7 0.518016D+00 -0.285657 -0.657749 Vib (Bot) 8 0.457248D+00 -0.339848 -0.782530 Vib (Bot) 9 0.400438D+00 -0.397465 -0.915196 Vib (Bot) 10 0.382505D+00 -0.417363 -0.961013 Vib (Bot) 11 0.283838D+00 -0.546930 -1.259353 Vib (V=0) 0.236275D+02 1.373418 3.162412 Vib (V=0) 1 0.213638D+01 0.329679 0.759115 Vib (V=0) 2 0.155337D+01 0.191275 0.440427 Vib (V=0) 3 0.141116D+01 0.149576 0.344412 Vib (V=0) 4 0.137756D+01 0.139111 0.320315 Vib (V=0) 5 0.133183D+01 0.124449 0.286554 Vib (V=0) 6 0.123936D+01 0.093196 0.214591 Vib (V=0) 7 0.121996D+01 0.086345 0.198817 Vib (V=0) 8 0.117755D+01 0.070980 0.163437 Vib (V=0) 9 0.114059D+01 0.057128 0.131542 Vib (V=0) 10 0.112953D+01 0.052898 0.121803 Vib (V=0) 11 0.107495D+01 0.031387 0.072271 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.336112D+08 7.526484 17.330369 Rotational 0.151942D+06 5.181678 11.931254 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000197 -0.000000418 -0.000000112 2 1 0.000000250 0.000000363 -0.000000365 3 1 0.000000147 0.000000273 0.000000017 4 1 0.000000611 0.000000431 -0.000000311 5 6 -0.000000622 -0.000000422 0.000000195 6 1 0.000000548 0.000000384 -0.000000278 7 1 0.000000020 0.000000015 0.000000211 8 1 0.000000730 0.000000385 -0.000000292 9 6 -0.000000413 -0.000000223 0.000000207 10 1 0.000000065 -0.000000384 0.000000500 11 1 -0.000000077 -0.000000284 0.000000591 12 1 0.000000421 -0.000000084 0.000000500 13 6 -0.000000123 -0.000000200 -0.000000564 14 1 -0.000000625 0.000000013 -0.000000135 15 1 -0.000000595 -0.000000014 0.000000212 16 7 0.000000362 -0.000000036 0.000000539 17 8 -0.000000251 -0.000000056 -0.000000553 18 1 -0.000000642 0.000000259 -0.000000363 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000730 RMS 0.000000369 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000582 RMS 0.000000122 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00169 0.00323 0.00369 0.00410 0.00540 Eigenvalues --- 0.04631 0.04757 0.04793 0.04876 0.04928 Eigenvalues --- 0.04932 0.05091 0.05153 0.05248 0.05542 Eigenvalues --- 0.07386 0.09340 0.12526 0.12620 0.13035 Eigenvalues --- 0.13391 0.14025 0.15142 0.16698 0.17047 Eigenvalues --- 0.17160 0.17630 0.18095 0.19284 0.19456 Eigenvalues --- 0.22420 0.28768 0.29071 0.30050 0.32440 Eigenvalues --- 0.33916 0.34365 0.34892 0.35011 0.35044 Eigenvalues --- 0.35122 0.35277 0.35371 0.35598 0.35779 Eigenvalues --- 0.35974 0.46450 0.52569 Angle between quadratic step and forces= 43.59 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05738 0.00000 0.00000 0.00000 0.00000 2.05738 R2 2.06082 0.00000 0.00000 0.00000 0.00000 2.06082 R3 2.05989 0.00000 0.00000 0.00000 0.00000 2.05989 R4 2.85202 0.00000 0.00000 0.00000 0.00000 2.85202 R5 2.05990 0.00000 0.00000 0.00000 0.00000 2.05990 R6 2.06215 0.00000 0.00000 0.00000 0.00000 2.06215 R7 2.05787 0.00000 0.00000 0.00000 0.00000 2.05787 R8 2.84281 0.00000 0.00000 0.00000 0.00000 2.84281 R9 2.06111 0.00000 0.00000 0.00000 0.00000 2.06111 R10 2.06129 0.00000 0.00000 0.00000 0.00000 2.06129 R11 2.06014 0.00000 0.00000 0.00000 0.00000 2.06014 R12 2.84181 0.00000 0.00000 0.00000 0.00000 2.84181 R13 2.06518 0.00000 0.00000 0.00000 0.00000 2.06518 R14 2.06765 0.00000 0.00000 0.00000 0.00000 2.06764 R15 2.93430 0.00000 0.00000 0.00000 0.00000 2.93430 R16 2.59582 0.00000 0.00000 0.00000 0.00000 2.59582 R17 1.82691 0.00000 0.00000 0.00000 0.00000 1.82691 A1 1.92065 0.00000 0.00000 0.00000 0.00000 1.92065 A2 1.93282 0.00000 0.00000 0.00000 0.00000 1.93282 A3 1.89315 0.00000 0.00000 0.00000 0.00000 1.89315 A4 1.92037 0.00000 0.00000 0.00000 0.00000 1.92037 A5 1.89865 0.00000 0.00000 0.00000 0.00000 1.89865 A6 1.89752 0.00000 0.00000 0.00000 0.00000 1.89752 A7 1.91480 0.00000 0.00000 0.00000 0.00000 1.91481 A8 1.91766 0.00000 0.00000 0.00000 0.00000 1.91766 A9 1.90059 0.00000 0.00000 0.00000 0.00000 1.90059 A10 1.93013 0.00000 0.00000 0.00000 0.00000 1.93013 A11 1.90357 0.00000 0.00000 0.00000 0.00000 1.90357 A12 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A13 1.92145 0.00000 0.00000 0.00000 0.00000 1.92145 A14 1.91455 0.00000 0.00000 0.00000 0.00000 1.91455 A15 1.90461 0.00000 0.00000 0.00000 0.00000 1.90461 A16 1.91576 0.00000 0.00000 0.00000 0.00000 1.91576 A17 1.90713 0.00000 0.00000 0.00000 0.00000 1.90713 A18 1.90015 0.00000 0.00000 0.00000 0.00000 1.90015 A19 1.92553 0.00000 0.00000 0.00000 0.00000 1.92553 A20 1.83246 0.00000 0.00000 0.00000 0.00000 1.83246 A21 1.91739 0.00000 0.00000 0.00000 0.00000 1.91739 A22 1.84942 0.00000 0.00000 0.00000 0.00000 1.84942 A23 2.00116 0.00000 0.00000 0.00000 0.00000 2.00116 A24 1.92944 0.00000 0.00000 0.00000 0.00000 1.92944 A25 1.91291 0.00000 0.00000 0.00000 0.00000 1.91291 A26 1.92225 0.00000 0.00000 0.00000 0.00000 1.92225 A27 1.89792 0.00000 0.00000 0.00000 0.00000 1.89792 A28 1.92223 0.00000 0.00000 0.00000 0.00000 1.92223 A29 1.91608 0.00000 0.00000 0.00000 0.00000 1.91608 A30 1.89218 0.00000 0.00000 0.00000 0.00000 1.89218 A31 1.94501 0.00000 0.00000 0.00000 0.00000 1.94501 D1 1.11136 0.00000 0.00000 0.00000 0.00000 1.11136 D2 -3.05442 0.00000 0.00000 0.00000 0.00000 -3.05442 D3 -0.98330 0.00000 0.00000 0.00000 0.00000 -0.98330 D4 -3.08284 0.00000 0.00000 0.00000 0.00000 -3.08284 D5 -0.96543 0.00000 0.00000 0.00000 0.00000 -0.96543 D6 1.10568 0.00000 0.00000 0.00000 0.00000 1.10568 D7 -0.99164 0.00000 0.00000 0.00000 0.00000 -0.99164 D8 1.12577 0.00000 0.00000 0.00000 0.00000 1.12577 D9 -3.08630 0.00000 0.00000 0.00000 0.00000 -3.08630 D10 1.06008 0.00000 0.00000 0.00000 0.00000 1.06008 D11 -1.05733 0.00000 0.00000 0.00000 0.00000 -1.05733 D12 -3.13957 0.00000 0.00000 0.00000 0.00000 -3.13957 D13 -3.13393 0.00000 0.00000 0.00000 0.00000 -3.13393 D14 1.03184 0.00000 0.00000 0.00000 0.00000 1.03184 D15 -1.05039 0.00000 0.00000 0.00000 0.00000 -1.05039 D16 -1.02849 0.00000 0.00000 0.00000 0.00000 -1.02850 D17 3.13728 0.00000 0.00000 0.00000 0.00000 3.13728 D18 1.05504 0.00000 0.00000 0.00000 0.00000 1.05504 D19 1.06087 0.00000 0.00000 0.00000 0.00000 1.06087 D20 -3.11049 0.00000 0.00000 0.00000 0.00000 -3.11049 D21 -1.01376 0.00000 0.00000 0.00000 0.00000 -1.01376 D22 -3.12052 0.00000 0.00000 0.00000 0.00000 -3.12052 D23 -1.00869 0.00000 0.00000 0.00000 0.00000 -1.00869 D24 1.08804 0.00000 0.00000 0.00000 0.00000 1.08804 D25 -1.02834 0.00000 0.00000 0.00000 0.00000 -1.02834 D26 1.08349 0.00000 0.00000 0.00000 0.00000 1.08349 D27 -3.10297 0.00000 0.00000 0.00000 0.00000 -3.10297 D28 -1.03943 0.00000 0.00000 0.00000 0.00000 -1.03943 D29 -3.13212 0.00000 0.00000 0.00000 0.00000 -3.13212 D30 1.05050 0.00000 0.00000 0.00000 0.00000 1.05050 D31 -3.07767 0.00000 0.00000 0.00000 0.00000 -3.07767 D32 1.11282 0.00000 0.00000 0.00000 0.00000 1.11282 D33 -0.98775 0.00000 0.00000 0.00000 0.00000 -0.98774 D34 1.02741 0.00000 0.00000 0.00000 0.00000 1.02741 D35 -1.06529 0.00000 0.00000 0.00000 0.00000 -1.06529 D36 3.11734 0.00000 0.00000 0.00000 0.00000 3.11734 D37 -2.45552 0.00000 0.00000 0.00000 0.00000 -2.45552 D38 -0.27560 0.00000 0.00000 0.00000 0.00000 -0.27560 D39 1.81335 0.00000 0.00000 0.00000 0.00000 1.81336 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000002 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-2.586575D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0887 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0905 -DE/DX = 0.0 ! ! R3 R(1,4) 1.09 -DE/DX = 0.0 ! ! R4 R(1,16) 1.5092 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0901 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0912 -DE/DX = 0.0 ! ! R7 R(5,8) 1.089 -DE/DX = 0.0 ! ! R8 R(5,16) 1.5044 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0907 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0908 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0902 -DE/DX = 0.0 ! ! R12 R(9,16) 1.5038 -DE/DX = 0.0 ! ! R13 R(13,14) 1.0928 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0942 -DE/DX = 0.0 ! ! R15 R(13,16) 1.5528 -DE/DX = 0.0 ! ! R16 R(13,17) 1.3737 -DE/DX = 0.0 ! ! R17 R(17,18) 0.9668 -DE/DX = 0.0 ! ! A1 A(2,1,3) 110.0452 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.7423 -DE/DX = 0.0 ! ! A3 A(2,1,16) 108.4695 -DE/DX = 0.0 ! ! A4 A(3,1,4) 110.0291 -DE/DX = 0.0 ! ! A5 A(3,1,16) 108.7844 -DE/DX = 0.0 ! ! A6 A(4,1,16) 108.7196 -DE/DX = 0.0 ! ! A7 A(6,5,7) 109.7102 -DE/DX = 0.0 ! ! A8 A(6,5,8) 109.8739 -DE/DX = 0.0 ! ! A9 A(6,5,16) 108.8959 -DE/DX = 0.0 ! ! A10 A(7,5,8) 110.5881 -DE/DX = 0.0 ! ! A11 A(7,5,16) 109.0665 -DE/DX = 0.0 ! ! A12 A(8,5,16) 108.672 -DE/DX = 0.0 ! ! A13 A(10,9,11) 110.0908 -DE/DX = 0.0 ! ! A14 A(10,9,12) 109.6955 -DE/DX = 0.0 ! ! A15 A(10,9,16) 109.1259 -DE/DX = 0.0 ! ! A16 A(11,9,12) 109.7648 -DE/DX = 0.0 ! ! A17 A(11,9,16) 109.2702 -DE/DX = 0.0 ! ! A18 A(12,9,16) 108.8705 -DE/DX = 0.0 ! ! A19 A(14,13,15) 110.3246 -DE/DX = 0.0 ! ! A20 A(14,13,16) 104.992 -DE/DX = 0.0 ! ! A21 A(14,13,17) 109.8584 -DE/DX = 0.0 ! ! A22 A(15,13,16) 105.9642 -DE/DX = 0.0 ! ! A23 A(15,13,17) 114.6581 -DE/DX = 0.0 ! ! A24 A(16,13,17) 110.5487 -DE/DX = 0.0 ! ! A25 A(1,16,5) 109.6014 -DE/DX = 0.0 ! ! A26 A(1,16,9) 110.1367 -DE/DX = 0.0 ! ! A27 A(1,16,13) 108.7428 -DE/DX = 0.0 ! ! A28 A(5,16,9) 110.1359 -DE/DX = 0.0 ! ! A29 A(5,16,13) 109.783 -DE/DX = 0.0 ! ! A30 A(9,16,13) 108.4141 -DE/DX = 0.0 ! ! A31 A(13,17,18) 111.441 -DE/DX = 0.0 ! ! D1 D(2,1,16,5) 63.6764 -DE/DX = 0.0 ! ! D2 D(2,1,16,9) -175.0052 -DE/DX = 0.0 ! ! D3 D(2,1,16,13) -56.339 -DE/DX = 0.0 ! ! D4 D(3,1,16,5) -176.6335 -DE/DX = 0.0 ! ! D5 D(3,1,16,9) -55.3151 -DE/DX = 0.0 ! ! D6 D(3,1,16,13) 63.3511 -DE/DX = 0.0 ! ! D7 D(4,1,16,5) -56.8167 -DE/DX = 0.0 ! ! D8 D(4,1,16,9) 64.5017 -DE/DX = 0.0 ! ! D9 D(4,1,16,13) -176.8321 -DE/DX = 0.0 ! ! D10 D(6,5,16,1) 60.7382 -DE/DX = 0.0 ! ! D11 D(6,5,16,9) -60.5807 -DE/DX = 0.0 ! ! D12 D(6,5,16,13) -179.8839 -DE/DX = 0.0 ! ! D13 D(7,5,16,1) -179.5608 -DE/DX = 0.0 ! ! D14 D(7,5,16,9) 59.1203 -DE/DX = 0.0 ! ! D15 D(7,5,16,13) -60.1829 -DE/DX = 0.0 ! ! D16 D(8,5,16,1) -58.9284 -DE/DX = 0.0 ! ! D17 D(8,5,16,9) 179.7527 -DE/DX = 0.0 ! ! D18 D(8,5,16,13) 60.4495 -DE/DX = 0.0 ! ! D19 D(10,9,16,1) 60.7833 -DE/DX = 0.0 ! ! D20 D(10,9,16,5) -178.2178 -DE/DX = 0.0 ! ! D21 D(10,9,16,13) -58.0842 -DE/DX = 0.0 ! ! D22 D(11,9,16,1) -178.7926 -DE/DX = 0.0 ! ! D23 D(11,9,16,5) -57.7936 -DE/DX = 0.0 ! ! D24 D(11,9,16,13) 62.34 -DE/DX = 0.0 ! ! D25 D(12,9,16,1) -58.9197 -DE/DX = 0.0 ! ! D26 D(12,9,16,5) 62.0792 -DE/DX = 0.0 ! ! D27 D(12,9,16,13) -177.7872 -DE/DX = 0.0 ! ! D28 D(14,13,16,1) -59.5548 -DE/DX = 0.0 ! ! D29 D(14,13,16,5) -179.4574 -DE/DX = 0.0 ! ! D30 D(14,13,16,9) 60.1891 -DE/DX = 0.0 ! ! D31 D(15,13,16,1) -176.3376 -DE/DX = 0.0 ! ! D32 D(15,13,16,5) 63.7597 -DE/DX = 0.0 ! ! D33 D(15,13,16,9) -56.5937 -DE/DX = 0.0 ! ! D34 D(17,13,16,1) 58.8663 -DE/DX = 0.0 ! ! D35 D(17,13,16,5) -61.0364 -DE/DX = 0.0 ! ! D36 D(17,13,16,9) 178.6102 -DE/DX = 0.0 ! ! D37 D(14,13,17,18) -140.691 -DE/DX = 0.0 ! ! D38 D(15,13,17,18) -15.7905 -DE/DX = 0.0 ! ! 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IF IT WORKS, IT'S OUT OF DATE -- STAFFORD BEER Job cpu time: 0 days 0 hours 22 minutes 2.6 seconds. File lengths (MBytes): RWF= 46 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Sun Jan 26 11:56:06 2014.