Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/102407/Gau-26092.inp" -scrdir="/home/scan-user-1/run/102407/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 26093. 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 18-Nov-2014 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.8298807.cx1b/rwf ---------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine scf= conver=9 ---------------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,6=9,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ---------------------- CH2OH ligand Frequency ---------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 N -1.2909 -0.11271 -0.01689 C -2.7993 -0.12378 -0.00398 H -3.13833 -0.56137 0.93509 H -3.1529 0.90135 -0.10098 H -3.1539 -0.72262 -0.84365 C -0.76204 -1.51989 -0.00362 H -1.11269 -2.04214 -0.89469 H 0.32836 -1.49478 0.01138 H -1.13119 -2.02684 0.88821 C -0.78045 0.64349 1.17951 H 0.31039 0.65682 1.15424 H -1.17551 1.65776 1.14647 H -1.12147 0.14235 2.08552 C -0.80638 0.58045 -1.32214 H 0.28501 0.49905 -1.31631 H -1.22867 -0.01861 -2.13283 O -1.28572 1.86507 -1.38737 H -0.59183 2.5113 -1.19808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.290896 -0.112706 -0.016890 2 6 0 -2.799301 -0.123776 -0.003980 3 1 0 -3.138330 -0.561373 0.935094 4 1 0 -3.152895 0.901351 -0.100982 5 1 0 -3.153900 -0.722616 -0.843649 6 6 0 -0.762040 -1.519887 -0.003620 7 1 0 -1.112688 -2.042135 -0.894688 8 1 0 0.328355 -1.494784 0.011383 9 1 0 -1.131195 -2.026838 0.888209 10 6 0 -0.780452 0.643490 1.179507 11 1 0 0.310386 0.656820 1.154240 12 1 0 -1.175507 1.657761 1.146469 13 1 0 -1.121472 0.142345 2.085516 14 6 0 -0.806382 0.580446 -1.322138 15 1 0 0.285007 0.499046 -1.316310 16 1 0 -1.228668 -0.018609 -2.132832 17 8 0 -1.285722 1.865073 -1.387367 18 1 0 -0.591827 2.511302 -1.198079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.508501 0.000000 3 H 2.126167 1.090088 0.000000 4 H 2.121891 1.088726 1.792548 0.000000 5 H 2.127511 1.090593 1.786104 1.785728 0.000000 6 C 1.503337 2.469728 2.728862 3.404124 2.657496 7 H 2.127201 2.705203 3.105476 3.668313 2.431107 8 H 2.129064 3.414986 3.707075 4.227670 3.667891 9 H 2.123349 2.683323 2.485634 3.693245 2.965074 10 C 1.504577 2.462740 2.659139 2.708252 3.404800 11 H 2.127867 3.408952 3.664104 3.691841 4.230329 12 H 2.121620 2.670976 2.970170 2.457306 3.679783 13 H 2.124586 2.692940 2.426192 3.079536 3.668641 14 C 1.555277 2.491023 3.440469 2.664644 2.727226 15 H 2.132183 3.409263 4.232321 3.668520 3.679939 16 H 2.118947 2.647633 3.654254 2.945741 2.421598 17 O 2.406209 2.856607 3.835834 2.463713 3.237569 18 H 2.961304 3.639018 4.525090 3.217862 4.141022 6 7 8 9 10 6 C 0.000000 7 H 1.090733 0.000000 8 H 1.090787 1.788061 0.000000 9 H 1.090245 1.783059 1.783870 0.000000 10 C 2.465832 3.409582 2.676973 2.708972 0.000000 11 H 2.688641 3.675269 2.436359 3.057932 1.091212 12 H 3.404571 4.226050 3.672678 3.693905 1.088993 13 H 2.693825 3.695084 3.014004 2.477699 1.090089 14 C 2.480293 2.674784 2.715232 3.433521 2.502574 15 H 2.625938 2.930685 2.395831 3.639454 2.717567 16 H 2.646719 2.375102 3.033327 3.628936 3.407472 17 O 3.694178 3.941947 3.981254 4.510997 2.887283 18 H 4.207872 4.593161 4.284654 5.023767 3.029392 11 12 13 14 15 11 H 0.000000 12 H 1.791597 0.000000 13 H 1.783866 1.783596 0.000000 14 C 2.717619 2.718618 3.450119 0.000000 15 H 2.475713 3.088851 3.698356 1.094436 0.000000 16 H 3.691847 3.683322 4.222778 1.092894 1.796075 17 O 3.235306 2.544691 3.880166 1.372694 2.082851 18 H 3.128338 2.562444 4.083439 1.946697 2.198179 16 17 18 16 H 0.000000 17 O 2.026630 0.000000 18 H 2.771241 0.966919 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.400618 0.009590 0.002643 2 6 0 0.471372 -0.373842 1.459883 3 1 0 1.360740 0.078935 1.898413 4 1 0 -0.428496 -0.013674 1.955705 5 1 0 0.530471 -1.460217 1.535323 6 6 0 1.569176 -0.571460 -0.743599 7 1 0 1.535965 -1.659143 -0.669148 8 1 0 1.516901 -0.265576 -1.789314 9 1 0 2.492150 -0.200877 -0.297036 10 6 0 0.397642 1.508629 -0.126294 11 1 0 0.333356 1.775670 -1.182371 12 1 0 -0.456882 1.904714 0.420343 13 1 0 1.322432 1.901031 0.296882 14 6 0 -0.907261 -0.572384 -0.605341 15 1 0 -0.875212 -0.328832 -1.671851 16 1 0 -0.829801 -1.652644 -0.458861 17 8 0 -2.003020 -0.084398 0.062095 18 1 0 -2.467364 0.583013 -0.461239 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5514783 2.6803805 2.6740579 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.8867619088 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.67D-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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65942971. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.394697968 A.U. after 13 cycles NFock= 13 Conv=0.88D-09 -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= 3.00D+01 1.41D+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= 1.54D+00 2.18D-01. 54 vectors produced by pass 2 Test12= 5.48D-15 1.75D-09 XBig12= 1.21D-02 2.30D-02. 54 vectors produced by pass 3 Test12= 5.48D-15 1.75D-09 XBig12= 1.75D-05 4.68D-04. 54 vectors produced by pass 4 Test12= 5.48D-15 1.75D-09 XBig12= 1.38D-08 1.51D-05. 15 vectors produced by pass 5 Test12= 5.48D-15 1.75D-09 XBig12= 6.80D-12 3.34D-07. 3 vectors produced by pass 6 Test12= 5.48D-15 1.75D-09 XBig12= 3.16D-15 6.57D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 288 with 57 vectors. Isotropic polarizability for W= 0.000000 51.37 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. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.35135 -14.63726 -10.47092 -10.41249 -10.41056 Alpha occ. eigenvalues -- -10.40406 -1.24424 -1.17515 -0.92455 -0.91937 Alpha occ. eigenvalues -- -0.90355 -0.80302 -0.73469 -0.70773 -0.69706 Alpha occ. eigenvalues -- -0.66934 -0.63588 -0.60324 -0.59464 -0.58343 Alpha occ. eigenvalues -- -0.57723 -0.57455 -0.57221 -0.52964 -0.48727 Alpha virt. eigenvalues -- -0.12453 -0.09721 -0.06859 -0.06423 -0.06136 Alpha virt. eigenvalues -- -0.04997 -0.02868 -0.02494 -0.01905 -0.01166 Alpha virt. eigenvalues -- 0.00041 0.00610 0.01083 0.02309 0.03751 Alpha virt. eigenvalues -- 0.04693 0.07520 0.29043 0.29699 0.30094 Alpha virt. eigenvalues -- 0.31330 0.33260 0.37264 0.42160 0.43042 Alpha virt. eigenvalues -- 0.46517 0.53836 0.54778 0.56256 0.58494 Alpha virt. eigenvalues -- 0.59583 0.62423 0.64460 0.66473 0.66783 Alpha virt. eigenvalues -- 0.68422 0.69461 0.70831 0.72230 0.73184 Alpha virt. eigenvalues -- 0.74008 0.74233 0.75664 0.77549 0.78103 Alpha virt. eigenvalues -- 0.83329 0.89885 0.99236 1.03835 1.06077 Alpha virt. eigenvalues -- 1.19149 1.26031 1.26763 1.27770 1.30706 Alpha virt. eigenvalues -- 1.31596 1.42783 1.43043 1.55208 1.60181 Alpha virt. eigenvalues -- 1.60869 1.63030 1.63767 1.65022 1.65625 Alpha virt. eigenvalues -- 1.68963 1.69953 1.72341 1.82386 1.82534 Alpha virt. eigenvalues -- 1.83694 1.85738 1.86302 1.87878 1.89324 Alpha virt. eigenvalues -- 1.90894 1.91225 1.91754 1.93203 1.93514 Alpha virt. eigenvalues -- 2.05291 2.11139 2.11898 2.14423 2.20542 Alpha virt. eigenvalues -- 2.22408 2.23230 2.27196 2.39654 2.40638 Alpha virt. eigenvalues -- 2.41785 2.44883 2.45056 2.46086 2.47735 Alpha virt. eigenvalues -- 2.49006 2.50588 2.52966 2.63734 2.66938 Alpha virt. eigenvalues -- 2.68545 2.70172 2.73480 2.74448 2.74793 Alpha virt. eigenvalues -- 2.76904 2.81730 2.97620 3.03977 3.04942 Alpha virt. eigenvalues -- 3.06818 3.21054 3.22153 3.22351 3.23886 Alpha virt. eigenvalues -- 3.25443 3.28376 3.31098 3.33466 3.79878 Alpha virt. eigenvalues -- 3.98697 4.31175 4.33506 4.33984 4.34719 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.961935 0.234427 -0.029310 -0.028621 -0.030272 0.232555 2 C 0.234427 4.937591 0.391180 0.389236 0.389052 -0.043626 3 H -0.029310 0.391180 0.505046 -0.022323 -0.024058 -0.003317 4 H -0.028621 0.389236 -0.022323 0.474184 -0.021569 0.003713 5 H -0.030272 0.389052 -0.024058 -0.021569 0.506368 -0.002702 6 C 0.232555 -0.043626 -0.003317 0.003713 -0.002702 4.920332 7 H -0.029973 -0.003410 -0.000322 0.000016 0.003247 0.389716 8 H -0.029712 0.003941 -0.000008 -0.000182 0.000041 0.389174 9 H -0.027610 -0.002428 0.003125 0.000007 -0.000522 0.391311 10 C 0.224847 -0.046553 -0.003216 -0.003016 0.003876 -0.042135 11 H -0.030451 0.003929 0.000047 0.000015 -0.000202 -0.003168 12 H -0.032268 -0.002771 -0.000542 0.003206 0.000043 0.004081 13 H -0.028570 -0.003340 0.003377 -0.000306 0.000016 -0.002634 14 C 0.166696 -0.039661 0.003535 -0.005758 -0.002267 -0.035644 15 H -0.039104 0.004322 -0.000158 0.000329 -0.000021 0.000355 16 H -0.049162 -0.004767 -0.000044 -0.000231 0.003734 -0.000489 17 O -0.062995 -0.004335 0.000065 0.010794 -0.000236 0.002113 18 H 0.000635 0.000025 -0.000005 -0.000277 0.000002 -0.000086 7 8 9 10 11 12 1 N -0.029973 -0.029712 -0.027610 0.224847 -0.030451 -0.032268 2 C -0.003410 0.003941 -0.002428 -0.046553 0.003929 -0.002771 3 H -0.000322 -0.000008 0.003125 -0.003216 0.000047 -0.000542 4 H 0.000016 -0.000182 0.000007 -0.003016 0.000015 0.003206 5 H 0.003247 0.000041 -0.000522 0.003876 -0.000202 0.000043 6 C 0.389716 0.389174 0.391311 -0.042135 -0.003168 0.004081 7 H 0.501696 -0.023654 -0.023170 0.004081 0.000003 -0.000186 8 H -0.023654 0.506421 -0.023206 -0.003080 0.003261 0.000037 9 H -0.023170 -0.023206 0.497096 -0.003476 -0.000337 -0.000054 10 C 0.004081 -0.003080 -0.003476 4.942483 0.387540 0.386797 11 H 0.000003 0.003261 -0.000337 0.387540 0.515179 -0.023872 12 H -0.000186 0.000037 -0.000054 0.386797 -0.023872 0.497253 13 H 0.000012 -0.000393 0.002952 0.392069 -0.023217 -0.021898 14 C -0.002539 -0.003399 0.002805 -0.033064 -0.002077 -0.003819 15 H -0.000746 0.003942 -0.000064 -0.005385 0.003600 0.000185 16 H 0.004632 -0.000389 -0.000253 0.004596 -0.000032 0.000224 17 O 0.000047 0.000026 -0.000081 0.000124 -0.000498 0.010614 18 H 0.000004 -0.000013 0.000003 0.001887 -0.000042 0.000121 13 14 15 16 17 18 1 N -0.028570 0.166696 -0.039104 -0.049162 -0.062995 0.000635 2 C -0.003340 -0.039661 0.004322 -0.004767 -0.004335 0.000025 3 H 0.003377 0.003535 -0.000158 -0.000044 0.000065 -0.000005 4 H -0.000306 -0.005758 0.000329 -0.000231 0.010794 -0.000277 5 H 0.000016 -0.002267 -0.000021 0.003734 -0.000236 0.000002 6 C -0.002634 -0.035644 0.000355 -0.000489 0.002113 -0.000086 7 H 0.000012 -0.002539 -0.000746 0.004632 0.000047 0.000004 8 H -0.000393 -0.003399 0.003942 -0.000389 0.000026 -0.000013 9 H 0.002952 0.002805 -0.000064 -0.000253 -0.000081 0.000003 10 C 0.392069 -0.033064 -0.005385 0.004596 0.000124 0.001887 11 H -0.023217 -0.002077 0.003600 -0.000032 -0.000498 -0.000042 12 H -0.021898 -0.003819 0.000185 0.000224 0.010614 0.000121 13 H 0.494096 0.003678 -0.000042 -0.000143 0.000210 -0.000016 14 C 0.003678 4.733159 0.386113 0.402443 0.274769 -0.025439 15 H -0.000042 0.386113 0.556640 -0.033616 -0.025133 -0.011330 16 H -0.000143 0.402443 -0.033616 0.531425 -0.037707 0.005415 17 O 0.000210 0.274769 -0.025133 -0.037707 8.022686 0.297806 18 H -0.000016 -0.025439 -0.011330 0.005415 0.297806 0.376348 Mulliken charges: 1 1 N -0.403047 2 C -0.202813 3 H 0.176927 4 H 0.200784 5 H 0.175468 6 C -0.199549 7 H 0.180549 8 H 0.177195 9 H 0.183904 10 C -0.208376 11 H 0.170323 12 H 0.182848 13 H 0.184148 14 C 0.180469 15 H 0.160113 16 H 0.174364 17 O -0.488268 18 H 0.354960 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.403047 2 C 0.350366 6 C 0.342099 10 C 0.328943 14 C 0.514946 17 O -0.133308 APT charges: 1 1 N -0.444396 2 C 0.172407 3 H 0.048793 4 H 0.075715 5 H 0.047066 6 C 0.181334 7 H 0.050140 8 H 0.045910 9 H 0.053601 10 C 0.165878 11 H 0.040656 12 H 0.061646 13 H 0.054863 14 C 0.704514 15 H -0.001594 16 H 0.008695 17 O -0.577724 18 H 0.312495 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.444396 2 C 0.343981 6 C 0.330984 10 C 0.323044 14 C 0.711616 17 O -0.265229 Electronic spatial extent (au): = 608.5064 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4343 Y= 0.7544 Z= -1.3574 Tot= 2.1139 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.2882 YY= -30.0944 ZZ= -30.4623 XY= -2.7543 XZ= 3.1319 YZ= -0.3212 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3268 YY= -0.4794 ZZ= -0.8473 XY= -2.7543 XZ= 3.1319 YZ= -0.3212 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -7.3533 YYY= 1.2023 ZZZ= 0.5326 XYY= -1.6229 XXY= 7.5944 XXZ= -8.0734 XZZ= -0.8401 YZZ= -0.3426 YYZ= -0.6096 XYZ= 1.4682 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -299.6500 YYYY= -175.2393 ZZZZ= -176.0637 XXXY= -22.5423 XXXZ= 16.9168 YYYX= -1.2575 YYYZ= -0.9941 ZZZX= 2.0285 ZZZY= -3.2849 XXYY= -82.2770 XXZZ= -82.5897 YYZZ= -62.6588 XXYZ= 0.9960 YYXZ= 1.2476 ZZXY= -1.6669 N-N= 2.848867619088D+02 E-N=-1.231865613359D+03 KE= 2.866388340775D+02 Exact polarizability: 53.790 -1.461 50.323 0.316 -0.346 50.000 Approx polarizability: 71.883 -1.924 68.281 -0.428 -0.600 68.235 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 --- -11.2817 -3.5622 -0.0013 -0.0011 -0.0008 14.1683 Low frequencies --- 131.0406 213.6328 254.0153 Diagonal vibrational polarizability: 23.1632324 21.6471097 8.9728432 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 131.0382 213.6313 254.0149 Red. masses -- 2.1571 1.1240 2.7337 Frc consts -- 0.0218 0.0302 0.1039 IR Inten -- 4.9678 3.3866 30.1514 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.04 -0.03 0.00 0.01 -0.01 0.01 0.04 0.06 2 6 -0.10 0.04 -0.02 -0.04 0.02 0.00 0.11 0.08 0.06 3 1 0.00 -0.15 -0.03 -0.21 0.27 0.09 0.22 -0.01 -0.05 4 1 -0.03 0.23 -0.03 -0.19 -0.22 -0.10 0.21 0.21 0.14 5 1 -0.34 0.02 -0.01 0.25 0.04 0.00 -0.02 0.08 0.11 6 6 0.00 -0.04 0.04 0.00 -0.02 0.01 -0.09 -0.04 -0.04 7 1 0.04 -0.03 0.20 -0.22 -0.03 -0.28 -0.07 -0.03 0.10 8 1 -0.02 -0.19 -0.01 0.22 0.27 0.09 -0.27 -0.18 -0.08 9 1 0.00 0.06 -0.03 0.01 -0.32 0.26 -0.02 0.03 -0.25 10 6 0.10 0.04 -0.04 0.04 0.01 -0.02 0.11 0.04 0.08 11 1 0.33 0.03 -0.05 -0.23 0.00 -0.01 -0.14 0.08 0.11 12 1 0.00 0.08 -0.21 0.20 0.07 0.19 0.30 0.13 0.33 13 1 0.03 0.00 0.16 0.17 -0.03 -0.28 0.27 -0.06 -0.16 14 6 0.00 0.10 -0.09 0.00 0.02 -0.02 -0.01 0.02 0.00 15 1 -0.10 0.38 -0.03 -0.02 0.08 -0.01 0.10 0.02 0.01 16 1 0.09 0.07 -0.38 0.02 0.02 -0.07 0.04 0.02 0.01 17 8 0.01 -0.16 0.12 0.00 -0.05 0.03 -0.15 -0.15 -0.15 18 1 -0.12 -0.10 0.32 0.03 0.05 0.13 0.22 0.29 0.07 4 5 6 A A A Frequencies -- 268.1603 286.8191 338.8652 Red. masses -- 1.0623 1.1372 1.4794 Frc consts -- 0.0450 0.0551 0.1001 IR Inten -- 2.0194 0.0026 53.5889 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 -0.01 -0.01 0.01 0.01 0.01 -0.01 0.02 0.00 2 6 -0.03 -0.03 -0.01 0.04 0.02 0.01 -0.07 0.04 0.01 3 1 -0.21 0.22 0.10 -0.16 0.33 0.08 -0.11 0.08 0.06 4 1 -0.19 -0.29 -0.10 -0.13 -0.29 -0.06 -0.11 0.04 -0.06 5 1 0.27 -0.01 -0.03 0.41 0.04 0.01 -0.05 0.05 0.05 6 6 0.02 0.00 0.01 -0.04 -0.02 -0.04 -0.08 -0.03 -0.07 7 1 0.27 0.02 0.36 -0.08 -0.02 -0.05 -0.09 -0.03 -0.01 8 1 -0.19 -0.34 -0.08 -0.07 -0.01 -0.03 -0.20 -0.09 -0.08 9 1 0.00 0.35 -0.23 -0.01 -0.07 -0.07 -0.02 -0.03 -0.20 10 6 0.00 -0.01 -0.01 0.05 0.01 0.02 0.04 0.03 0.07 11 1 -0.18 -0.02 0.00 0.48 0.03 0.00 -0.09 0.10 0.10 12 1 0.10 0.01 0.14 -0.18 -0.01 -0.31 0.13 0.03 0.21 13 1 0.08 -0.03 -0.17 -0.13 0.01 0.41 0.13 -0.06 -0.03 14 6 -0.01 0.02 -0.02 -0.01 0.00 0.02 0.07 -0.03 0.01 15 1 -0.02 0.07 -0.01 0.00 -0.01 0.01 0.04 -0.07 0.00 16 1 -0.03 0.01 -0.06 0.01 0.01 0.04 0.14 -0.03 0.03 17 8 0.01 0.02 0.02 -0.04 -0.02 -0.02 0.08 0.01 0.01 18 1 0.09 0.14 0.10 -0.03 -0.02 -0.03 -0.40 -0.61 -0.37 7 8 9 A A A Frequencies -- 354.6747 391.2663 433.5590 Red. masses -- 2.2116 1.7346 2.4987 Frc consts -- 0.1639 0.1565 0.2767 IR Inten -- 2.1143 23.9842 4.1148 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.01 -0.01 -0.03 0.03 0.01 -0.01 -0.05 -0.13 2 6 -0.14 -0.04 -0.02 0.10 -0.09 -0.03 0.02 0.15 -0.11 3 1 -0.15 -0.14 0.11 0.12 -0.09 -0.08 0.02 0.25 -0.22 4 1 -0.17 0.02 -0.11 0.14 -0.20 0.11 0.04 0.23 -0.14 5 1 -0.26 -0.05 -0.05 0.18 -0.10 -0.17 0.05 0.17 0.11 6 6 0.04 0.15 -0.07 0.03 0.03 0.11 0.13 -0.03 0.03 7 1 0.18 0.14 -0.16 0.08 0.04 0.17 0.19 -0.03 0.10 8 1 -0.03 0.23 -0.04 0.13 -0.03 0.09 0.29 -0.08 0.01 9 1 0.01 0.24 -0.07 -0.04 0.11 0.18 0.03 0.06 0.18 10 6 0.17 0.00 -0.04 0.07 0.03 -0.06 0.03 -0.04 0.16 11 1 0.26 -0.01 -0.05 0.03 -0.04 -0.08 0.02 0.27 0.25 12 1 0.22 0.17 -0.08 0.14 0.15 -0.05 0.06 -0.16 0.30 13 1 0.22 -0.13 -0.02 0.15 -0.03 -0.16 0.05 -0.19 0.27 14 6 -0.04 -0.11 0.11 -0.07 0.03 0.01 -0.12 -0.07 -0.04 15 1 -0.07 -0.36 0.05 -0.06 0.04 0.01 -0.20 -0.14 -0.06 16 1 -0.01 -0.07 0.37 0.00 0.03 -0.01 -0.13 -0.06 0.05 17 8 -0.05 -0.02 0.02 -0.10 0.01 0.00 -0.05 0.02 0.03 18 1 0.14 0.12 0.03 -0.48 -0.48 -0.29 -0.11 -0.04 0.00 10 11 12 A A A Frequencies -- 447.9887 551.9211 734.6188 Red. masses -- 2.1796 3.0420 4.2029 Frc consts -- 0.2577 0.5460 1.3363 IR Inten -- 4.9067 2.4931 24.5510 Atom AN X Y Z X Y Z X Y Z 1 7 -0.02 -0.12 0.06 0.20 0.02 0.02 0.04 0.01 0.01 2 6 0.02 0.07 0.14 -0.05 -0.01 0.04 0.02 -0.07 0.25 3 1 0.02 0.18 0.02 -0.14 -0.10 0.29 0.03 -0.07 0.24 4 1 0.03 0.16 0.09 -0.16 0.05 -0.19 0.02 -0.06 0.25 5 1 0.05 0.08 0.34 -0.19 -0.02 0.03 0.02 -0.07 0.22 6 6 0.02 0.11 -0.06 0.20 -0.10 -0.13 0.08 -0.04 -0.06 7 1 0.21 0.09 -0.27 0.12 -0.10 -0.13 0.02 -0.05 -0.07 8 1 -0.09 0.30 0.00 0.10 -0.08 -0.12 0.02 -0.06 -0.06 9 1 -0.02 0.20 -0.06 0.26 -0.15 -0.20 0.17 -0.13 -0.15 10 6 0.04 -0.17 -0.02 -0.06 0.01 -0.01 0.01 0.25 -0.02 11 1 0.05 -0.25 -0.05 -0.22 -0.04 -0.01 0.01 0.23 -0.03 12 1 0.06 -0.07 -0.07 -0.15 -0.22 0.02 0.00 0.25 -0.02 13 1 0.06 -0.18 -0.07 -0.15 0.30 -0.07 0.01 0.25 -0.03 14 6 -0.04 0.05 -0.08 -0.02 0.11 0.10 -0.23 -0.19 -0.21 15 1 0.02 0.31 -0.01 0.00 0.15 0.12 -0.26 -0.17 -0.21 16 1 -0.11 0.00 -0.34 0.01 0.11 0.08 -0.22 -0.18 -0.15 17 8 -0.02 0.03 0.00 -0.18 -0.01 0.00 0.07 0.03 0.02 18 1 -0.21 -0.16 -0.08 -0.28 -0.18 -0.14 -0.05 0.01 0.11 13 14 15 A A A Frequencies -- 836.0093 932.2453 983.0043 Red. masses -- 3.2784 2.4742 2.3439 Frc consts -- 1.3500 1.2669 1.3344 IR Inten -- 95.0059 22.0145 11.7987 Atom AN X Y Z X Y Z X Y Z 1 7 0.23 0.09 0.09 -0.01 0.15 -0.15 -0.11 0.12 0.14 2 6 0.03 0.05 -0.12 0.01 -0.02 0.19 -0.05 0.07 -0.06 3 1 -0.06 -0.09 0.22 0.05 -0.08 0.16 0.07 -0.06 -0.16 4 1 -0.07 0.03 -0.29 -0.01 -0.09 0.21 0.08 -0.16 0.34 5 1 -0.10 0.04 -0.22 0.01 -0.04 -0.04 0.10 0.06 -0.36 6 6 -0.12 0.10 0.12 -0.01 0.04 -0.03 0.17 -0.05 -0.07 7 1 -0.33 0.10 0.10 -0.19 0.07 0.21 -0.09 -0.04 -0.03 8 1 -0.31 0.06 0.12 0.24 -0.18 -0.11 -0.06 -0.07 -0.06 9 1 0.13 -0.14 -0.17 -0.04 -0.04 0.09 0.30 -0.18 -0.22 10 6 0.04 -0.14 0.03 0.01 -0.18 -0.02 -0.05 -0.09 0.06 11 1 -0.10 -0.27 0.00 -0.03 0.09 0.05 0.12 -0.36 -0.01 12 1 -0.06 -0.30 -0.02 0.02 -0.28 0.07 0.07 0.38 -0.10 13 1 -0.07 0.24 -0.07 -0.03 -0.17 0.06 0.07 -0.20 -0.09 14 6 -0.17 -0.08 -0.10 0.01 0.09 -0.05 -0.04 -0.01 -0.03 15 1 -0.10 -0.04 -0.09 -0.16 -0.38 -0.17 0.02 -0.05 -0.03 16 1 -0.05 -0.05 0.02 0.17 0.17 0.39 0.03 0.01 0.06 17 8 0.04 0.01 0.00 0.01 -0.02 0.00 0.04 0.00 -0.01 18 1 -0.12 -0.04 0.07 -0.15 0.01 0.17 -0.04 0.00 0.07 16 17 18 A A A Frequencies -- 1033.6918 1075.1459 1122.8566 Red. masses -- 1.2947 1.1954 1.4354 Frc consts -- 0.8151 0.8141 1.0663 IR Inten -- 19.4429 0.3171 36.0389 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 -0.05 0.03 0.00 -0.01 0.00 -0.03 0.01 0.04 2 6 -0.03 -0.03 -0.04 0.04 -0.06 -0.02 0.07 0.06 -0.01 3 1 0.01 0.13 -0.28 -0.09 0.15 0.03 -0.04 -0.16 0.44 4 1 0.07 0.07 0.06 -0.03 0.20 -0.34 -0.10 -0.09 -0.21 5 1 0.09 -0.01 0.20 -0.08 -0.04 0.39 -0.17 0.03 -0.26 6 6 0.00 -0.04 0.02 0.00 0.06 -0.05 -0.04 -0.07 -0.06 7 1 0.18 -0.06 -0.15 -0.23 0.08 0.26 0.36 -0.08 -0.02 8 1 -0.14 0.14 0.08 0.26 -0.23 -0.14 0.29 0.07 -0.04 9 1 -0.03 0.10 -0.04 -0.01 -0.12 0.12 -0.34 0.25 0.29 10 6 0.03 0.04 0.03 -0.04 0.01 0.07 -0.01 0.00 0.01 11 1 -0.09 -0.19 -0.02 0.10 -0.37 -0.04 0.01 -0.05 0.00 12 1 -0.08 -0.05 -0.08 0.00 0.37 -0.14 0.00 0.07 -0.02 13 1 -0.03 0.29 -0.07 0.07 -0.02 -0.15 0.00 0.01 -0.01 14 6 0.00 0.09 -0.06 0.00 0.01 0.00 -0.07 0.02 0.02 15 1 -0.01 -0.40 -0.18 0.00 -0.03 -0.01 0.12 0.01 0.03 16 1 0.02 0.16 0.43 0.00 0.01 0.04 -0.09 0.03 0.09 17 8 0.02 -0.02 -0.01 0.00 0.00 0.00 0.07 -0.02 -0.05 18 1 -0.27 0.01 0.29 -0.03 0.00 0.03 -0.16 -0.01 0.18 19 20 21 A A A Frequencies -- 1132.9648 1186.3030 1219.5125 Red. masses -- 1.2697 3.3984 1.2591 Frc consts -- 0.9603 2.8178 1.1033 IR Inten -- 7.0290 93.0057 8.0167 Atom AN X Y Z X Y Z X Y Z 1 7 -0.02 0.05 0.00 -0.01 0.01 0.01 -0.01 -0.05 0.05 2 6 -0.05 -0.01 0.01 0.05 0.07 0.02 -0.04 0.02 -0.01 3 1 0.03 0.05 -0.22 0.04 -0.16 0.27 0.04 -0.04 -0.12 4 1 0.06 -0.01 0.22 -0.09 -0.12 -0.11 0.03 -0.06 0.17 5 1 0.10 0.00 0.02 -0.10 0.04 -0.32 0.07 0.02 -0.09 6 6 -0.02 -0.01 -0.06 -0.04 -0.04 -0.02 0.00 0.07 -0.06 7 1 0.10 0.00 0.09 0.16 -0.05 -0.03 -0.22 0.10 0.25 8 1 0.25 -0.05 -0.08 0.06 0.07 0.01 0.21 -0.22 -0.15 9 1 -0.18 0.09 0.18 -0.15 0.11 0.08 0.01 -0.15 0.11 10 6 0.09 -0.02 0.05 0.01 0.00 0.07 0.05 0.02 -0.03 11 1 -0.18 -0.30 0.00 -0.01 -0.32 -0.01 -0.10 0.13 0.00 12 1 -0.12 -0.24 -0.12 -0.07 0.07 -0.12 -0.03 -0.25 0.04 13 1 -0.06 0.50 -0.09 0.05 0.12 -0.12 -0.04 0.11 0.08 14 6 -0.03 -0.04 0.03 0.22 -0.11 -0.22 0.03 -0.03 0.00 15 1 -0.18 0.15 0.07 0.27 -0.35 -0.28 0.48 0.02 0.03 16 1 0.17 -0.05 -0.16 0.14 -0.09 -0.10 -0.34 -0.07 -0.01 17 8 0.01 0.00 0.00 -0.20 0.08 0.15 -0.01 0.01 -0.01 18 1 0.26 -0.01 -0.24 0.04 0.12 -0.05 -0.30 0.04 0.29 22 23 24 A A A Frequencies -- 1276.1906 1288.6834 1329.5882 Red. masses -- 2.0490 1.8665 1.7319 Frc consts -- 1.9662 1.8263 1.8038 IR Inten -- 6.0710 1.4431 19.3216 Atom AN X Y Z X Y Z X Y Z 1 7 -0.12 0.13 0.12 0.16 0.07 0.07 0.00 -0.12 0.13 2 6 0.06 -0.09 -0.06 -0.09 -0.04 -0.02 0.01 0.05 -0.04 3 1 -0.18 0.24 0.09 0.02 0.08 -0.35 0.02 -0.11 0.11 4 1 0.04 0.23 -0.33 0.12 0.11 0.24 -0.02 -0.12 0.05 5 1 -0.15 -0.07 0.43 0.24 -0.01 0.16 -0.02 0.04 -0.09 6 6 0.05 -0.04 -0.03 -0.08 -0.04 -0.05 0.00 0.05 -0.06 7 1 0.04 -0.04 -0.01 0.28 -0.04 0.09 -0.09 0.07 0.22 8 1 -0.02 0.06 0.01 0.28 0.11 -0.02 0.11 -0.16 -0.12 9 1 0.01 0.04 -0.01 -0.26 0.15 0.18 -0.02 -0.17 0.16 10 6 0.05 -0.05 -0.09 -0.09 -0.02 -0.04 0.00 0.03 -0.06 11 1 -0.16 0.36 0.03 0.22 0.19 0.00 -0.01 0.16 -0.02 12 1 0.05 -0.34 0.12 0.14 0.21 0.15 0.05 -0.11 0.13 13 1 -0.13 0.05 0.22 0.02 -0.34 0.03 -0.04 -0.10 0.14 14 6 0.00 -0.04 -0.04 -0.01 -0.03 -0.04 -0.01 0.09 -0.06 15 1 0.15 0.00 -0.03 0.13 0.05 -0.01 -0.47 -0.24 -0.15 16 1 0.22 -0.02 -0.03 0.13 0.00 0.05 0.26 0.14 0.15 17 8 -0.01 0.02 0.02 -0.02 0.01 0.02 0.00 -0.02 0.03 18 1 0.03 0.03 0.00 -0.01 0.01 0.00 0.33 -0.07 -0.34 25 26 27 A A A Frequencies -- 1396.2850 1432.8567 1444.9258 Red. masses -- 1.1742 1.2008 1.1431 Frc consts -- 1.3488 1.4525 1.4061 IR Inten -- 17.9449 2.8650 6.5622 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 -0.03 0.01 0.02 0.05 0.04 0.00 0.03 -0.02 2 6 0.00 0.01 0.00 0.00 -0.02 0.01 0.00 0.01 -0.06 3 1 0.03 -0.05 -0.01 0.00 0.09 -0.09 -0.14 -0.08 0.33 4 1 -0.03 -0.05 0.00 -0.01 0.07 -0.07 0.17 -0.10 0.34 5 1 0.00 0.01 0.00 -0.02 -0.02 -0.06 -0.01 0.03 0.33 6 6 0.00 0.01 0.00 0.02 -0.03 -0.03 -0.01 0.00 0.01 7 1 0.05 0.01 0.02 -0.11 -0.01 0.15 0.05 -0.01 -0.04 8 1 -0.02 -0.05 -0.02 -0.11 0.17 0.04 0.04 -0.01 0.00 9 1 0.02 -0.10 0.04 -0.13 0.13 0.14 0.03 -0.01 -0.05 10 6 0.00 0.02 0.00 0.00 0.01 -0.01 0.00 0.08 0.00 11 1 -0.01 -0.04 -0.02 -0.03 -0.06 -0.02 0.02 -0.40 -0.11 12 1 -0.01 -0.04 0.02 -0.02 -0.09 0.03 -0.17 -0.41 0.08 13 1 0.02 -0.06 0.03 0.02 -0.11 0.06 0.18 -0.41 0.03 14 6 0.03 -0.06 0.04 0.09 -0.01 0.02 0.00 0.00 0.00 15 1 -0.36 0.09 0.07 -0.59 -0.17 -0.04 0.04 0.01 0.00 16 1 0.64 -0.06 -0.17 -0.57 -0.10 -0.24 -0.06 0.00 0.01 17 8 -0.01 0.05 -0.05 0.00 0.00 -0.03 0.00 0.00 0.00 18 1 -0.39 0.16 0.43 -0.11 0.00 0.09 0.02 0.00 -0.01 28 29 30 A A A Frequencies -- 1452.1287 1486.2326 1495.9798 Red. masses -- 1.1445 1.0445 1.0597 Frc consts -- 1.4219 1.3593 1.3973 IR Inten -- 9.0851 0.0808 5.2935 Atom AN X Y Z X Y Z X Y Z 1 7 -0.02 0.02 0.03 0.00 0.00 0.00 0.00 -0.01 -0.01 2 6 0.01 -0.02 0.05 0.03 -0.03 0.00 0.02 0.01 -0.02 3 1 0.09 0.14 -0.28 -0.22 0.41 0.03 -0.02 0.05 0.01 4 1 -0.13 0.12 -0.30 0.15 0.02 0.21 0.00 -0.24 0.13 5 1 -0.02 -0.04 -0.28 -0.33 -0.05 -0.20 -0.22 0.01 0.15 6 6 -0.06 0.03 0.03 0.00 0.02 -0.02 -0.05 -0.01 -0.01 7 1 0.37 -0.01 -0.20 0.24 0.01 0.03 0.22 0.02 0.45 8 1 0.37 -0.19 -0.06 -0.22 -0.08 -0.03 0.23 0.44 0.11 9 1 0.21 -0.23 -0.29 0.00 -0.27 0.22 0.20 -0.23 -0.31 10 6 0.00 0.04 -0.01 -0.02 -0.01 0.02 0.02 -0.02 0.01 11 1 -0.02 -0.18 -0.06 0.31 0.18 0.04 -0.20 0.13 0.05 12 1 -0.06 -0.21 0.06 -0.10 -0.14 -0.02 -0.03 0.17 -0.19 13 1 0.06 -0.20 0.06 0.13 0.08 -0.38 -0.02 0.01 0.05 14 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.01 15 1 -0.05 -0.04 -0.01 0.00 -0.02 0.00 -0.01 -0.09 -0.01 16 1 -0.09 0.00 -0.02 -0.01 0.00 -0.01 -0.03 -0.01 -0.10 17 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.02 -0.01 -0.02 0.00 0.00 0.01 -0.01 0.00 0.00 31 32 33 A A A Frequencies -- 1501.3866 1503.6791 1513.8591 Red. masses -- 1.1039 1.0832 1.0905 Frc consts -- 1.4661 1.4429 1.4725 IR Inten -- 3.5805 1.1665 26.4175 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.02 -0.02 2 6 -0.02 -0.02 -0.04 0.02 0.02 -0.03 0.01 -0.03 0.02 3 1 -0.19 -0.05 0.37 -0.02 0.04 0.01 -0.19 0.37 0.01 4 1 0.25 0.30 0.21 -0.01 -0.32 0.18 0.14 0.13 0.16 5 1 0.26 0.01 -0.01 -0.27 0.02 0.23 -0.20 -0.05 -0.30 6 6 -0.03 0.03 0.03 -0.02 0.01 0.03 0.01 -0.01 0.00 7 1 0.24 -0.01 -0.25 -0.04 -0.01 -0.27 -0.16 0.00 0.00 8 1 0.08 -0.28 -0.07 0.28 -0.19 -0.05 -0.01 0.02 0.01 9 1 0.06 -0.16 -0.01 0.04 0.13 -0.20 -0.06 0.14 0.01 10 6 0.02 -0.04 0.00 -0.02 -0.03 -0.02 0.01 0.02 -0.02 11 1 -0.28 0.17 0.08 0.30 -0.03 -0.03 -0.20 -0.26 -0.07 12 1 0.02 0.28 -0.21 0.26 0.09 0.34 0.14 0.13 0.12 13 1 -0.08 0.06 0.11 -0.18 0.34 0.01 -0.13 -0.06 0.36 14 6 0.04 0.00 0.00 0.03 0.00 0.01 -0.04 0.03 0.03 15 1 -0.17 -0.04 -0.01 -0.14 -0.05 -0.01 0.20 -0.30 -0.05 16 1 -0.14 -0.02 -0.05 -0.13 -0.03 -0.07 0.18 -0.01 -0.30 17 8 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 18 1 -0.03 0.00 0.03 -0.05 0.00 0.03 0.01 0.00 0.00 34 35 36 A A A Frequencies -- 1521.5095 1530.5593 1540.6989 Red. masses -- 1.0547 1.0768 1.0748 Frc consts -- 1.4386 1.4862 1.5032 IR Inten -- 33.1058 16.9780 50.2690 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 -0.03 0.03 0.02 0.00 0.00 -0.03 -0.02 -0.02 2 6 0.00 -0.01 -0.01 0.02 0.00 0.01 -0.01 -0.02 0.01 3 1 -0.12 0.13 0.09 -0.04 0.24 -0.14 -0.12 0.06 0.18 4 1 0.11 0.17 0.07 -0.02 -0.22 0.10 0.14 0.31 0.03 5 1 0.01 -0.02 -0.18 -0.36 -0.02 -0.03 0.16 -0.02 -0.22 6 6 0.00 -0.03 0.02 0.00 0.00 0.00 -0.01 -0.01 -0.01 7 1 -0.39 0.00 -0.04 -0.06 -0.01 -0.12 0.03 0.01 0.28 8 1 0.40 0.08 0.02 -0.03 -0.12 -0.03 0.03 0.27 0.07 9 1 0.00 0.41 -0.34 -0.07 0.09 0.07 0.08 -0.09 -0.11 10 6 0.00 0.00 0.02 0.02 0.01 0.00 -0.01 0.01 -0.02 11 1 0.06 0.23 0.06 -0.34 -0.03 0.01 0.19 -0.22 -0.08 12 1 -0.18 -0.11 -0.19 -0.04 0.13 -0.18 0.20 -0.02 0.33 13 1 0.16 -0.06 -0.28 -0.01 -0.17 0.21 -0.14 0.19 0.11 14 6 0.00 0.00 0.00 0.03 -0.04 -0.05 0.03 -0.03 -0.03 15 1 -0.09 0.03 0.00 -0.13 0.44 0.07 -0.10 0.35 0.06 16 1 0.09 0.01 0.04 -0.06 0.03 0.45 -0.03 0.02 0.35 17 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.02 0.03 0.00 0.00 -0.01 -0.03 0.00 0.02 37 38 39 A A A Frequencies -- 3072.4011 3085.0391 3088.5312 Red. masses -- 1.0561 1.0315 1.0312 Frc consts -- 5.8739 5.7842 5.7954 IR Inten -- 9.3087 1.7133 2.2154 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.02 3 1 -0.02 -0.01 -0.01 0.07 0.04 0.03 0.28 0.14 0.13 4 1 0.02 -0.01 -0.01 -0.05 0.02 0.03 -0.23 0.10 0.12 5 1 0.00 0.04 0.00 0.01 -0.10 0.00 0.02 -0.35 0.02 6 6 0.01 0.00 -0.01 0.03 -0.02 -0.02 0.01 -0.01 0.00 7 1 0.01 0.11 -0.01 0.02 0.52 -0.04 0.01 0.16 -0.01 8 1 0.01 -0.03 0.11 0.03 -0.16 0.51 0.01 -0.04 0.13 9 1 -0.07 -0.03 -0.04 -0.41 -0.17 -0.21 -0.11 -0.05 -0.06 10 6 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 0.04 -0.01 11 1 0.00 -0.01 0.05 -0.02 0.06 -0.26 0.03 -0.12 0.50 12 1 0.02 -0.01 -0.02 -0.15 0.07 0.10 0.32 -0.14 -0.20 13 1 -0.03 -0.01 -0.01 0.19 0.07 0.09 -0.38 -0.15 -0.17 14 6 -0.01 0.03 0.06 0.00 0.00 -0.01 0.00 0.00 0.00 15 1 0.02 0.19 -0.76 0.00 -0.03 0.11 0.00 -0.01 0.04 16 1 0.04 -0.58 0.09 0.00 0.07 -0.01 0.00 0.05 -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 40 41 42 A A A Frequencies -- 3094.4707 3145.5488 3181.7807 Red. masses -- 1.0329 1.1151 1.1085 Frc consts -- 5.8276 6.5005 6.6118 IR Inten -- 1.1968 4.4055 0.0122 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 -0.01 0.03 0.00 0.00 0.00 -0.01 -0.02 -0.01 3 1 -0.39 -0.21 -0.19 0.03 0.01 0.02 0.14 0.07 0.07 4 1 0.34 -0.14 -0.18 -0.01 0.00 0.01 -0.02 0.00 0.01 5 1 -0.03 0.51 -0.03 0.00 0.02 0.00 -0.01 0.18 -0.01 6 6 0.01 -0.01 -0.01 0.00 -0.01 0.00 -0.01 0.04 -0.05 7 1 0.01 0.18 -0.01 0.00 0.04 0.00 -0.02 -0.35 0.02 8 1 0.01 -0.05 0.18 0.00 0.01 -0.05 0.03 -0.14 0.49 9 1 -0.14 -0.06 -0.07 0.00 0.00 0.00 0.15 0.07 0.07 10 6 0.00 0.02 -0.01 0.00 0.00 0.00 0.03 0.01 0.06 11 1 0.02 -0.07 0.30 0.00 0.00 -0.02 -0.02 0.12 -0.49 12 1 0.19 -0.08 -0.12 0.01 0.00 0.00 0.10 -0.04 -0.05 13 1 -0.22 -0.09 -0.10 -0.03 -0.01 -0.01 -0.43 -0.17 -0.19 14 6 0.00 0.00 -0.01 0.00 0.08 -0.06 0.00 0.00 0.00 15 1 0.00 -0.03 0.11 -0.01 -0.14 0.57 0.00 0.00 0.00 16 1 0.00 0.07 -0.01 0.05 -0.79 0.11 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 0.01 -0.01 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 3184.1501 3185.7063 3189.0200 Red. masses -- 1.1086 1.1086 1.1082 Frc consts -- 6.6225 6.6287 6.6400 IR Inten -- 0.9845 0.6930 0.8962 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.02 0.00 0.02 0.05 0.01 -0.03 -0.07 -0.02 3 1 -0.11 -0.06 -0.05 -0.31 -0.15 -0.14 0.43 0.21 0.20 4 1 0.03 -0.01 -0.01 0.03 0.00 -0.01 -0.08 0.02 0.04 5 1 0.01 -0.13 0.01 0.03 -0.40 0.02 -0.04 0.55 -0.03 6 6 -0.02 -0.07 0.02 -0.04 -0.01 -0.06 -0.03 -0.04 -0.02 7 1 0.03 0.65 -0.05 0.00 0.06 -0.01 0.01 0.31 -0.03 8 1 -0.03 0.09 -0.34 0.02 -0.15 0.47 0.00 -0.04 0.10 9 1 0.26 0.10 0.14 0.50 0.21 0.25 0.38 0.15 0.19 10 6 0.02 0.01 0.05 -0.01 0.00 -0.02 -0.01 0.00 -0.03 11 1 -0.02 0.09 -0.38 0.01 -0.05 0.20 0.01 -0.05 0.21 12 1 0.07 -0.03 -0.04 -0.04 0.02 0.02 -0.08 0.03 0.04 13 1 -0.32 -0.13 -0.14 0.16 0.07 0.07 0.17 0.07 0.07 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.01 -0.04 0.00 -0.01 0.04 0.00 0.00 -0.01 16 1 0.00 0.05 -0.01 0.00 -0.04 0.00 0.00 0.03 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 -- 3198.8172 3206.0188 3822.8233 Red. masses -- 1.1081 1.1083 1.0678 Frc consts -- 6.6807 6.7116 9.1943 IR Inten -- 0.1336 0.3474 107.4987 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.02 -0.01 0.00 -0.09 0.03 0.02 0.00 0.00 0.00 3 1 -0.06 -0.04 -0.03 0.33 0.18 0.16 0.00 0.00 0.00 4 1 -0.17 0.07 0.09 0.69 -0.28 -0.38 0.00 0.00 0.00 5 1 0.00 0.09 -0.01 0.00 -0.26 0.01 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.02 0.01 0.01 0.02 0.01 0.01 0.00 0.00 0.00 10 6 -0.08 0.01 0.04 -0.02 0.00 0.01 0.00 0.00 0.00 11 1 -0.03 0.06 -0.23 -0.01 0.01 -0.05 0.00 0.00 0.00 12 1 0.64 -0.29 -0.41 0.16 -0.07 -0.10 0.00 0.00 0.00 13 1 0.38 0.16 0.19 0.10 0.04 0.05 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 -0.01 0.01 -0.01 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.04 0.03 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.49 0.69 -0.54 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 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 -- 396.51759 673.31530 674.90731 X 0.99973 -0.01303 0.01942 Y 0.02077 0.87622 -0.48147 Z -0.01074 0.48174 0.87625 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21844 0.12864 0.12833 Rotational constants (GHZ): 4.55148 2.68038 2.67406 Zero-point vibrational energy 443199.4 (Joules/Mol) 105.92721 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 188.53 307.37 365.47 385.82 412.67 (Kelvin) 487.55 510.30 562.94 623.79 644.56 794.09 1056.95 1202.83 1341.29 1414.32 1487.25 1546.89 1615.54 1630.08 1706.82 1754.60 1836.15 1854.13 1912.98 2008.94 2061.56 2078.92 2089.29 2138.35 2152.38 2160.16 2163.46 2178.10 2189.11 2202.13 2216.72 4420.49 4438.68 4443.70 4452.25 4525.74 4577.87 4581.28 4583.52 4588.28 4602.38 4612.74 5500.18 Zero-point correction= 0.168806 (Hartree/Particle) Thermal correction to Energy= 0.176505 Thermal correction to Enthalpy= 0.177449 Thermal correction to Gibbs Free Energy= 0.138183 Sum of electronic and zero-point Energies= -289.225892 Sum of electronic and thermal Energies= -289.218193 Sum of electronic and thermal Enthalpies= -289.217249 Sum of electronic and thermal Free Energies= -289.256515 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 110.758 28.622 82.642 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.407 Rotational 0.889 2.981 26.691 Vibrational 108.981 22.660 16.544 Vibration 1 0.612 1.922 2.931 Vibration 2 0.644 1.820 2.012 Vibration 3 0.665 1.756 1.703 Vibration 4 0.673 1.732 1.608 Vibration 5 0.684 1.698 1.493 Vibration 6 0.719 1.598 1.217 Vibration 7 0.731 1.566 1.145 Vibration 8 0.759 1.489 0.995 Vibration 9 0.794 1.397 0.847 Vibration 10 0.807 1.365 0.802 Vibration 11 0.907 1.135 0.540 Q Log10(Q) Ln(Q) Total Bot 0.275614D-63 -63.559698 -146.351614 Total V=0 0.121729D+15 14.085393 32.432816 Vib (Bot) 0.539646D-76 -76.267891 -175.613309 Vib (Bot) 1 0.155536D+01 0.191832 0.441709 Vib (Bot) 2 0.928352D+00 -0.032287 -0.074344 Vib (Bot) 3 0.766876D+00 -0.115275 -0.265430 Vib (Bot) 4 0.721368D+00 -0.141843 -0.326606 Vib (Bot) 5 0.667890D+00 -0.175295 -0.403632 Vib (Bot) 6 0.548354D+00 -0.260939 -0.600834 Vib (Bot) 7 0.518609D+00 -0.285160 -0.656606 Vib (Bot) 8 0.458430D+00 -0.338727 -0.779947 Vib (Bot) 9 0.400762D+00 -0.397114 -0.914388 Vib (Bot) 10 0.383418D+00 -0.416328 -0.958630 Vib (Bot) 11 0.283814D+00 -0.546966 -1.259436 Vib (V=0) 0.238342D+02 1.377200 3.171121 Vib (V=0) 1 0.213376D+01 0.329145 0.757883 Vib (V=0) 2 0.155444D+01 0.191573 0.441114 Vib (V=0) 3 0.141548D+01 0.150903 0.347467 Vib (V=0) 4 0.137771D+01 0.139157 0.320422 Vib (V=0) 5 0.133431D+01 0.125257 0.288416 Vib (V=0) 6 0.124209D+01 0.094152 0.216792 Vib (V=0) 7 0.122039D+01 0.086497 0.199167 Vib (V=0) 8 0.117835D+01 0.071274 0.164115 Vib (V=0) 9 0.114079D+01 0.057205 0.131720 Vib (V=0) 10 0.113009D+01 0.053112 0.122294 Vib (V=0) 11 0.107494D+01 0.031382 0.072260 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.336112D+08 7.526484 17.330369 Rotational 0.151953D+06 5.181709 11.931326 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000740465 0.000421099 -0.000580294 2 6 -0.000208653 0.000011300 -0.000033104 3 1 0.000038707 0.000040974 0.000041851 4 1 -0.000009757 0.000032300 -0.000025034 5 1 0.000049281 0.000020702 -0.000009798 6 6 -0.000064074 -0.000209893 0.000077487 7 1 0.000013878 0.000006167 0.000006800 8 1 -0.000010877 -0.000001645 -0.000017068 9 1 0.000020506 -0.000015681 -0.000029606 10 6 -0.000124977 0.000078746 0.000013245 11 1 0.000016626 -0.000113980 0.000004779 12 1 -0.000040218 -0.000055900 -0.000111301 13 1 0.000018079 -0.000029589 -0.000024160 14 6 -0.000003542 -0.000804589 0.001105263 15 1 -0.000219140 0.000055387 -0.000173802 16 1 -0.000014394 -0.000027321 -0.000017845 17 8 0.000036877 0.000712910 -0.000362668 18 1 -0.000238787 -0.000120986 0.000135252 ------------------------------------------------------------------- Cartesian Forces: Max 0.001105263 RMS 0.000269086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. 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 --- 0.00121 0.00271 0.00291 0.00329 0.00565 Eigenvalues --- 0.01016 0.01058 0.01628 0.01666 0.01734 Eigenvalues --- 0.04709 0.05497 0.05966 0.06261 0.06375 Eigenvalues --- 0.06503 0.06745 0.06808 0.07737 0.07882 Eigenvalues --- 0.10825 0.11006 0.11115 0.11238 0.11610 Eigenvalues --- 0.12581 0.13413 0.16474 0.19479 0.19817 Eigenvalues --- 0.21630 0.25327 0.41560 0.42430 0.44341 Eigenvalues --- 0.49880 0.62276 0.67145 0.68333 0.77122 Eigenvalues --- 0.78021 0.82673 0.87224 0.90482 0.92446 Eigenvalues --- 0.93039 0.96033 1.12771 Angle between quadratic step and forces= 77.72 degrees. Linear search not attempted -- first point. TrRot= 0.000098 0.000014 -0.001244 -1.900481 -0.000395 1.900549 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.43944 0.00074 0.00000 0.00322 0.00333 -2.43611 Y1 -0.21298 0.00042 0.00000 0.00085 0.00069 -0.21230 Z1 -0.03192 -0.00058 0.00000 -0.00095 -0.00180 -0.03372 X2 -5.28991 -0.00021 0.00000 0.00181 0.00192 -5.28799 Y2 -0.23390 0.00001 0.00000 0.00354 0.00319 -0.23072 Z2 -0.00752 -0.00003 0.00000 -0.00117 -0.00165 -0.00917 X3 -5.93058 0.00004 0.00000 0.00171 0.00211 -5.92848 Y3 -1.06084 0.00004 0.00000 0.00888 0.00915 -1.05169 Z3 1.76707 0.00004 0.00000 0.00121 0.00112 1.76819 X4 -5.95811 -0.00001 0.00000 0.00414 0.00409 -5.95401 Y4 1.70331 0.00003 0.00000 0.00382 0.00336 1.70666 Z4 -0.19083 -0.00003 0.00000 -0.00675 -0.00788 -0.19870 X5 -5.96001 0.00005 0.00000 0.00204 0.00202 -5.95798 Y5 -1.36555 0.00002 0.00000 0.00041 -0.00057 -1.36612 Z5 -1.59427 -0.00001 0.00000 0.00110 0.00112 -1.59314 X6 -1.44005 -0.00006 0.00000 -0.00054 -0.00024 -1.44029 Y6 -2.87217 -0.00021 0.00000 -0.00150 -0.00159 -2.87376 Z6 -0.00684 0.00008 0.00000 -0.00035 -0.00034 -0.00718 X7 -2.10268 0.00001 0.00000 -0.00468 -0.00453 -2.10721 Y7 -3.85908 0.00001 0.00000 -0.00139 -0.00215 -3.86122 Z7 -1.69072 0.00001 0.00000 0.00132 0.00178 -1.68893 X8 0.62050 -0.00001 0.00000 -0.00042 -0.00013 0.62037 Y8 -2.82473 0.00000 0.00000 -0.00421 -0.00415 -2.82888 Z8 0.02151 -0.00002 0.00000 -0.00423 -0.00450 0.01701 X9 -2.13765 0.00002 0.00000 0.00088 0.00146 -2.13619 Y9 -3.83017 -0.00002 0.00000 0.00096 0.00146 -3.82871 Z9 1.67847 -0.00003 0.00000 0.00149 0.00195 1.68042 X10 -1.47484 -0.00012 0.00000 0.00231 0.00261 -1.47223 Y10 1.21602 0.00008 0.00000 -0.00103 -0.00028 1.21574 Z10 2.22895 0.00001 0.00000 0.00008 -0.00143 2.22751 X11 0.58654 0.00002 0.00000 0.00259 0.00288 0.58943 Y11 1.24121 -0.00011 0.00000 -0.00922 -0.00835 1.23286 Z11 2.18120 0.00000 0.00000 0.00532 0.00354 2.18474 X12 -2.22139 -0.00004 0.00000 0.00778 0.00794 -2.21345 Y12 3.13271 -0.00006 0.00000 0.00092 0.00158 3.13430 Z12 2.16651 -0.00011 0.00000 -0.00421 -0.00634 2.16017 X13 -2.11927 0.00002 0.00000 -0.00508 -0.00450 -2.12377 Y13 0.26899 -0.00003 0.00000 0.00267 0.00401 0.27301 Z13 3.94105 -0.00002 0.00000 -0.00075 -0.00182 3.93923 X14 -1.52384 0.00000 0.00000 0.00123 0.00093 -1.52291 Y14 1.09688 -0.00080 0.00000 -0.00126 -0.00229 1.09460 Z14 -2.49848 0.00111 0.00000 0.00289 0.00143 -2.49705 X15 0.53859 -0.00022 0.00000 0.00126 0.00098 0.53956 Y15 0.94306 0.00006 0.00000 0.00630 0.00543 0.94849 Z15 -2.48747 -0.00017 0.00000 0.00172 0.00006 -2.48741 X16 -2.32185 -0.00001 0.00000 0.00692 0.00650 -2.31534 Y16 -0.03517 -0.00003 0.00000 -0.00393 -0.00557 -0.04074 Z16 -4.03047 -0.00002 0.00000 0.00199 0.00106 -4.02941 X17 -2.42966 0.00004 0.00000 -0.00604 -0.00652 -2.43619 Y17 3.52448 0.00071 0.00000 -0.00273 -0.00386 3.52061 Z17 -2.62174 -0.00036 0.00000 -0.00988 -0.01213 -2.63387 X18 -1.11839 -0.00024 0.00000 -0.02033 -0.02085 -1.13924 Y18 4.74567 -0.00012 0.00000 0.00085 -0.00005 4.74562 Z18 -2.26404 0.00014 0.00000 0.02871 0.02584 -2.23821 Item Value Threshold Converged? 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36267,0.00023879,0.00012099,-0.00013525\\\@ EVOLUTION IN THE BEGINNING GOD MADE MAN. HE WORKED THE DIRT WITH HIS HANDS. THEN GOD DECIDED TO GIVE MAN SCIENCE, MAN SHOULD BE USEFUL (LIKE AN APPLIANCE.) BUT SOON MAN'S KNOWLEDGE GREW TOO GREAT, TO THE HEADING SCIENCE HE COULDN'T RELATE SO GOD SAID "LETS HAVE DIFFERENT FIELDS, WE'LL DIVIDE THEM UP, SEE WHAT IT YIELDS." ENTER PHYSICS, CHEMISTRY, BIO THEY SPRANG UP AROUND THE NILE. BUT CHEMISTRY SURPASSED THE REST FAR AND AWAY IT WAS THE BEST. EXPERIMENT WAS GOD'S DECREE EXPERIMENT DID CHEMISTS WITH LOTS OF GLEE BUT SOON THEIR TESTS BEGAN TO BOG, THEY FOUND THEMSELVES DEEP IN A FOG. "GIVE US SOME HELP" THEY CRIED TO GOD. GOD LOOKED AROUND, THEN GAVE THE NOD. ENTER EINSTEIN, HEISENBERG, BOHR, REACTION PATHS WERE CLEAR ONCE MORE. WITH THEORISTS GOD SEND DIRECTION AND THEN HE STOPPED, HE'D MADE PERFECTION. -- THOMAS A. HOLME, 1981 Job cpu time: 0 days 0 hours 22 minutes 34.8 seconds. File lengths (MBytes): RWF= 46 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 18 14:08:53 2014.