Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2868. 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: EM64W-G09RevD.01 13-Apr-2013 21-Oct-2014 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\dgp12\Yr3 crap\Inorganic comp lab\Ionic Liquids\[N(CH3 )3(CH2CN)]+_freq_dgp12.chk Default route: MaxDisk=10GB ----------------------------------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine ----------------------------------------------------------------- 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=2,38=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; --------------------------- [N(CH3)3(CH2CN)]+ frequency --------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 N 0.66661 -0.01829 0. C 0.58607 -0.88683 1.23783 H 0.65641 -0.24996 2.12013 H -0.36222 -1.42352 1.23402 H 1.41783 -1.59045 1.21651 C 1.97506 0.73948 -0.00032 H 2.79128 0.01763 0.00017 H 2.02718 1.35958 -0.89563 H 2.02702 1.36062 0.89429 C 0.5858 -0.88738 -1.23742 H -0.36227 -1.42445 -1.23292 H 0.65544 -0.25086 -2.12003 H 1.41786 -1.59065 -1.21622 C -0.46812 1.00152 -0.00008 H -0.35394 1.62877 -0.88861 H -0.35395 1.62889 0.88836 C -1.77674 0.35429 -0.00003 N -2.80562 -0.18058 0. 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 0.666614 -0.018293 0.000002 2 6 0 0.586070 -0.886826 1.237825 3 1 0 0.656410 -0.249963 2.120132 4 1 0 -0.362219 -1.423522 1.234024 5 1 0 1.417827 -1.590450 1.216507 6 6 0 1.975059 0.739475 -0.000318 7 1 0 2.791278 0.017628 0.000174 8 1 0 2.027176 1.359582 -0.895630 9 1 0 2.027023 1.360615 0.894288 10 6 0 0.585799 -0.887376 -1.237418 11 1 0 -0.362270 -1.424450 -1.232924 12 1 0 0.655441 -0.250857 -2.120028 13 1 0 1.417856 -1.590652 -1.216217 14 6 0 -0.468121 1.001522 -0.000082 15 1 0 -0.353935 1.628771 -0.888614 16 1 0 -0.353952 1.628893 0.888364 17 6 0 -1.776739 0.354288 -0.000025 18 7 0 -2.805620 -0.180578 0.000002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.514280 0.000000 3 H 2.132774 1.090416 0.000000 4 H 2.134473 1.089637 1.788864 0.000000 5 H 2.125061 1.089661 1.786953 1.787942 0.000000 6 C 1.512032 2.471264 2.685913 3.415410 2.686954 7 H 2.124968 2.685658 3.020511 3.680196 2.439621 8 H 2.133501 3.416836 3.682995 4.241498 3.679010 9 H 2.133506 2.691720 2.444429 3.684470 3.030467 10 C 1.514280 2.475243 3.418249 2.700781 2.684834 11 H 2.134476 2.700553 3.695959 2.466948 3.032493 12 H 2.132777 3.418252 4.240160 3.696003 3.675351 13 H 2.125057 2.685063 3.675387 3.033196 2.432724 14 C 1.525663 2.491905 2.706675 2.723063 3.428587 15 H 2.131661 3.425431 3.688223 3.717816 4.234862 16 H 2.131658 2.708248 2.463368 3.071935 3.689315 17 C 2.471597 2.942024 3.283352 2.585411 3.932837 18 N 3.476024 3.678934 4.060224 3.006315 4.615748 6 7 8 9 10 6 C 0.000000 7 H 1.089622 0.000000 8 H 1.090336 1.785261 0.000000 9 H 1.090337 1.785256 1.789918 0.000000 10 C 2.471256 2.686039 2.691321 3.416835 0.000000 11 H 3.415406 3.680351 3.684298 4.241502 1.089635 12 H 2.686135 3.021447 2.444242 3.682958 1.090416 13 H 2.686704 2.439766 3.029509 3.679034 1.089663 14 C 2.457193 3.404663 2.675205 2.674806 2.491924 15 H 2.646532 3.643911 2.396289 2.986571 2.708461 16 H 2.646717 3.643834 2.987463 2.396049 3.425448 17 C 3.771519 4.580406 4.035157 4.034984 2.941846 18 N 4.868407 5.600406 5.150744 5.150676 3.678654 11 12 13 14 15 11 H 0.000000 12 H 1.788857 0.000000 13 H 1.787946 1.786953 0.000000 14 C 2.723315 2.706477 3.428594 0.000000 15 H 3.072585 2.463376 3.689343 1.093604 0.000000 16 H 3.717907 3.688192 4.234859 1.093602 1.776978 17 C 2.585473 3.282699 3.932855 1.459929 2.106720 18 N 3.006207 4.059361 4.615761 2.619401 3.173979 16 17 18 16 H 0.000000 17 C 2.106698 0.000000 18 N 3.173964 1.159602 0.000000 Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] 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 0.666614 -0.018293 0.000002 2 6 0 0.586070 -0.886826 1.237825 3 1 0 0.656410 -0.249963 2.120132 4 1 0 -0.362219 -1.423522 1.234024 5 1 0 1.417827 -1.590450 1.216507 6 6 0 1.975059 0.739475 -0.000318 7 1 0 2.791278 0.017628 0.000174 8 1 0 2.027176 1.359582 -0.895630 9 1 0 2.027023 1.360615 0.894288 10 6 0 0.585799 -0.887376 -1.237418 11 1 0 -0.362270 -1.424450 -1.232924 12 1 0 0.655441 -0.250857 -2.120028 13 1 0 1.417856 -1.590652 -1.216217 14 6 0 -0.468121 1.001522 -0.000082 15 1 0 -0.353935 1.628771 -0.888614 16 1 0 -0.353952 1.628893 0.888364 17 6 0 -1.776739 0.354288 -0.000025 18 7 0 -2.805620 -0.180578 0.000002 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4758198 1.7563260 1.7396252 Standard basis: 6-31G(d,p) (6D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 160 symmetry adapted basis functions of A symmetry. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.8942509896 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= 160 RedAO= T EigKep= 1.10D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+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=85137727. 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) = -306.393763349 A.U. after 13 cycles NFock= 13 Conv=0.53D-08 -V/T= 2.0099 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 160 NBasis= 160 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 160 NOA= 27 NOB= 27 NVA= 133 NVB= 133 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=85047389. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 6.30D-15 1.75D-09 XBig12= 5.27D+01 3.81D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 6.30D-15 1.75D-09 XBig12= 2.25D+01 1.70D+00. 54 vectors produced by pass 2 Test12= 6.30D-15 1.75D-09 XBig12= 3.05D-01 7.32D-02. 54 vectors produced by pass 3 Test12= 6.30D-15 1.75D-09 XBig12= 4.92D-04 2.86D-03. 54 vectors produced by pass 4 Test12= 6.30D-15 1.75D-09 XBig12= 6.13D-07 1.45D-04. 23 vectors produced by pass 5 Test12= 6.30D-15 1.75D-09 XBig12= 6.05D-10 5.11D-06. 3 vectors produced by pass 6 Test12= 6.30D-15 1.75D-09 XBig12= 4.87D-13 1.63D-07. 1 vectors produced by pass 7 Test12= 6.30D-15 1.75D-09 XBig12= 2.70D-16 3.34D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 297 with 57 vectors. Isotropic polarizability for W= 0.000000 59.10 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.66834 -14.51511 -10.47135 -10.42990 -10.42458 Alpha occ. eigenvalues -- -10.42457 -10.40304 -1.21463 -1.07872 -0.97238 Alpha occ. eigenvalues -- -0.94001 -0.93733 -0.83539 -0.74400 -0.72368 Alpha occ. eigenvalues -- -0.71779 -0.66910 -0.65214 -0.61723 -0.60851 Alpha occ. eigenvalues -- -0.60047 -0.59336 -0.59178 -0.59113 -0.52551 Alpha occ. eigenvalues -- -0.50889 -0.50043 Alpha virt. eigenvalues -- -0.18171 -0.14115 -0.12377 -0.08307 -0.07818 Alpha virt. eigenvalues -- -0.07118 -0.06119 -0.04148 -0.03693 -0.03562 Alpha virt. eigenvalues -- -0.02098 -0.02029 -0.01667 0.00406 0.01315 Alpha virt. eigenvalues -- 0.02380 0.03356 0.03899 0.17190 0.27892 Alpha virt. eigenvalues -- 0.27951 0.28838 0.29387 0.34988 0.36058 Alpha virt. eigenvalues -- 0.39376 0.41895 0.44269 0.47135 0.49042 Alpha virt. eigenvalues -- 0.52002 0.52635 0.54749 0.57862 0.58818 Alpha virt. eigenvalues -- 0.60942 0.61922 0.63647 0.64204 0.66900 Alpha virt. eigenvalues -- 0.68195 0.68246 0.69543 0.71482 0.72658 Alpha virt. eigenvalues -- 0.73282 0.74516 0.77624 0.77829 0.80146 Alpha virt. eigenvalues -- 0.81860 0.82386 0.99768 1.02751 1.09803 Alpha virt. eigenvalues -- 1.24644 1.25294 1.26087 1.26311 1.29051 Alpha virt. eigenvalues -- 1.30686 1.34494 1.37105 1.45166 1.52353 Alpha virt. eigenvalues -- 1.55053 1.60022 1.60912 1.61351 1.63357 Alpha virt. eigenvalues -- 1.65736 1.66690 1.68677 1.68951 1.76405 Alpha virt. eigenvalues -- 1.77190 1.81549 1.82003 1.82652 1.83827 Alpha virt. eigenvalues -- 1.86017 1.86812 1.89075 1.89087 1.90512 Alpha virt. eigenvalues -- 1.90878 1.92025 1.94666 1.97176 2.07535 Alpha virt. eigenvalues -- 2.10279 2.11251 2.16842 2.20406 2.21350 Alpha virt. eigenvalues -- 2.31462 2.38770 2.40793 2.43294 2.43651 Alpha virt. eigenvalues -- 2.45524 2.46555 2.47898 2.49428 2.53370 Alpha virt. eigenvalues -- 2.61620 2.65559 2.67045 2.67454 2.71129 Alpha virt. eigenvalues -- 2.71229 2.73179 2.76835 2.80018 2.94405 Alpha virt. eigenvalues -- 2.99814 3.03146 3.03364 3.15014 3.19428 Alpha virt. eigenvalues -- 3.20227 3.21977 3.22347 3.23275 3.29893 Alpha virt. eigenvalues -- 3.31094 3.90480 3.97311 4.09728 4.30676 Alpha virt. eigenvalues -- 4.32281 4.33551 4.54453 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.853391 0.229784 -0.029738 -0.027971 -0.028124 0.234903 2 C 0.229784 4.953162 0.388583 0.387881 0.389957 -0.043463 3 H -0.029738 0.388583 0.497731 -0.021647 -0.022776 -0.002721 4 H -0.027971 0.387881 -0.021647 0.469144 -0.020522 0.003511 5 H -0.028124 0.389957 -0.022776 -0.020522 0.490746 -0.002943 6 C 0.234903 -0.043463 -0.002721 0.003511 -0.002943 4.926204 7 H -0.028041 -0.003009 -0.000379 -0.000006 0.002967 0.391935 8 H -0.028719 0.003733 0.000011 -0.000173 0.000032 0.389360 9 H -0.028720 -0.002926 0.003102 0.000025 -0.000403 0.389357 10 C 0.229779 -0.044215 0.003660 -0.002683 -0.003279 -0.043465 11 H -0.027971 -0.002680 0.000029 0.002660 -0.000363 0.003511 12 H -0.029738 0.003659 -0.000188 0.000029 0.000030 -0.002724 13 H -0.028125 -0.003281 0.000030 -0.000362 0.003267 -0.002939 14 C 0.221287 -0.042342 -0.001294 -0.006119 0.003874 -0.045870 15 H -0.031026 0.003580 0.000015 0.000103 -0.000144 -0.002250 16 H -0.031025 -0.002927 0.003119 -0.000257 -0.000046 -0.002255 17 C -0.037575 -0.005728 -0.001204 0.009682 0.000177 0.004184 18 N -0.001094 -0.001581 -0.000019 0.002224 0.000025 -0.000043 7 8 9 10 11 12 1 N -0.028041 -0.028719 -0.028720 0.229779 -0.027971 -0.029738 2 C -0.003009 0.003733 -0.002926 -0.044215 -0.002680 0.003659 3 H -0.000379 0.000011 0.003102 0.003660 0.000029 -0.000188 4 H -0.000006 -0.000173 0.000025 -0.002683 0.002660 0.000029 5 H 0.002967 0.000032 -0.000403 -0.003279 -0.000363 0.000030 6 C 0.391935 0.389360 0.389357 -0.043465 0.003511 -0.002724 7 H 0.488273 -0.022239 -0.022240 -0.003011 -0.000007 -0.000378 8 H -0.022239 0.495900 -0.023096 -0.002924 0.000025 0.003104 9 H -0.022240 -0.023096 0.495910 0.003733 -0.000173 0.000011 10 C -0.003011 -0.002924 0.003733 4.953158 0.387883 0.388585 11 H -0.000007 0.000025 -0.000173 0.387883 0.469141 -0.021646 12 H -0.000378 0.003104 0.000011 0.388585 -0.021646 0.497726 13 H 0.002965 -0.000405 0.000032 0.389954 -0.020523 -0.022776 14 C 0.003615 -0.003091 -0.003087 -0.042339 -0.006120 -0.001290 15 H -0.000017 0.003453 -0.000471 -0.002929 -0.000256 0.003118 16 H -0.000017 -0.000470 0.003455 0.003580 0.000102 0.000015 17 C -0.000216 0.000125 0.000126 -0.005724 0.009679 -0.001207 18 N 0.000000 0.000001 0.000001 -0.001581 0.002224 -0.000019 13 14 15 16 17 18 1 N -0.028125 0.221287 -0.031026 -0.031025 -0.037575 -0.001094 2 C -0.003281 -0.042342 0.003580 -0.002927 -0.005728 -0.001581 3 H 0.000030 -0.001294 0.000015 0.003119 -0.001204 -0.000019 4 H -0.000362 -0.006119 0.000103 -0.000257 0.009682 0.002224 5 H 0.003267 0.003874 -0.000144 -0.000046 0.000177 0.000025 6 C -0.002939 -0.045870 -0.002250 -0.002255 0.004184 -0.000043 7 H 0.002965 0.003615 -0.000017 -0.000017 -0.000216 0.000000 8 H -0.000405 -0.003091 0.003453 -0.000470 0.000125 0.000001 9 H 0.000032 -0.003087 -0.000471 0.003455 0.000126 0.000001 10 C 0.389954 -0.042339 -0.002929 0.003580 -0.005724 -0.001581 11 H -0.020523 -0.006120 -0.000256 0.000102 0.009679 0.002224 12 H -0.022776 -0.001290 0.003118 0.000015 -0.001207 -0.000019 13 H 0.490754 0.003874 -0.000046 -0.000144 0.000177 0.000025 14 C 0.003874 5.056357 0.386250 0.386245 0.258796 -0.080171 15 H -0.000046 0.386250 0.471732 -0.020981 -0.029259 -0.000375 16 H -0.000144 0.386245 -0.020981 0.471733 -0.029254 -0.000375 17 C 0.000177 0.258796 -0.029259 -0.029254 4.680722 0.792421 18 N 0.000025 -0.080171 -0.000375 -0.000375 0.792421 6.682839 Mulliken charges: 1 1 N -0.411278 2 C -0.208187 3 H 0.183686 4 H 0.204482 5 H 0.187526 6 C -0.194293 7 H 0.189805 8 H 0.185373 9 H 0.185366 10 C -0.208182 11 H 0.204483 12 H 0.183689 13 H 0.187522 14 C -0.088576 15 H 0.219503 16 H 0.219502 17 C 0.354079 18 N -0.394501 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.411278 2 C 0.367507 6 C 0.366251 10 C 0.367513 14 C 0.350429 17 C 0.354079 18 N -0.394501 APT charges: 1 1 N -0.362207 2 C 0.163621 3 H 0.053171 4 H 0.072374 5 H 0.059286 6 C 0.196503 7 H 0.057163 8 H 0.054129 9 H 0.054126 10 C 0.163616 11 H 0.072374 12 H 0.053171 13 H 0.059288 14 C 0.364397 15 H 0.057218 16 H 0.057217 17 C -0.058142 18 N -0.117305 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.362207 2 C 0.348451 6 C 0.361921 10 C 0.348449 14 C 0.478832 17 C -0.058142 18 N -0.117305 Electronic spatial extent (au): = 802.2507 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.6772 Y= 1.0098 Z= -0.0001 Tot= 5.7663 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.9044 YY= -33.6665 ZZ= -34.6154 XY= -1.8520 XZ= 0.0001 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5089 YY= 2.7289 ZZ= 1.7800 XY= -1.8520 XZ= 0.0001 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 47.0645 YYY= 1.2408 ZZZ= 0.0002 XYY= 5.5371 XXY= 5.1552 XXZ= -0.0004 XZZ= 5.7483 YZZ= -1.0042 YYZ= -0.0003 XYZ= -0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -671.2660 YYYY= -189.5965 ZZZZ= -178.0897 XXXY= -9.8045 XXXZ= -0.0017 YYYX= -3.0957 YYYZ= 0.0056 ZZZX= 0.0010 ZZZY= -0.0035 XXYY= -126.8835 XXZZ= -134.7357 YYZZ= -55.9491 XXYZ= -0.0031 YYXZ= 0.0012 ZZXY= -0.0615 N-N= 3.158942509896D+02 E-N=-1.330047892416D+03 KE= 3.033939183547D+02 Exact polarizability: 70.466 4.187 54.504 0.000 0.000 52.340 Approx polarizability: 102.528 12.625 79.840 0.000 0.000 72.365 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 --- -0.0005 0.0003 0.0005 4.7101 7.2142 10.4673 Low frequencies --- 91.7566 154.0163 209.9822 Diagonal vibrational polarizability: 6.6005706 7.1891985 21.2097942 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 -- 91.7534 154.0162 209.9819 Red. masses -- 3.0426 5.3740 1.0744 Frc consts -- 0.0151 0.0751 0.0279 IR Inten -- 6.1459 8.5349 0.3993 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 -0.05 0.06 -0.06 0.00 0.00 0.00 -0.01 2 6 -0.15 -0.01 -0.07 0.19 -0.08 -0.01 -0.02 -0.01 -0.01 3 1 -0.37 -0.01 -0.05 0.10 -0.08 0.00 0.28 -0.05 -0.01 4 1 -0.10 -0.10 -0.24 0.26 -0.21 -0.01 -0.16 0.23 0.12 5 1 -0.08 0.07 0.08 0.29 0.04 -0.01 -0.21 -0.22 -0.17 6 6 0.00 0.00 0.12 -0.05 0.13 0.00 0.00 0.00 0.03 7 1 0.00 0.00 0.10 0.06 0.26 0.00 0.00 0.00 0.40 8 1 0.06 0.09 0.19 -0.15 0.14 0.00 0.17 -0.26 -0.14 9 1 -0.06 -0.09 0.19 -0.15 0.14 0.00 -0.17 0.26 -0.14 10 6 0.15 0.01 -0.07 0.19 -0.08 0.01 0.02 0.01 -0.01 11 1 0.10 0.10 -0.24 0.26 -0.21 0.01 0.16 -0.23 0.12 12 1 0.37 0.01 -0.05 0.10 -0.08 0.00 -0.28 0.05 -0.01 13 1 0.08 -0.07 0.08 0.29 0.04 0.01 0.21 0.22 -0.17 14 6 0.00 0.00 -0.19 -0.04 -0.17 0.00 0.00 0.00 -0.02 15 1 -0.04 -0.16 -0.31 -0.07 -0.16 0.00 0.02 0.01 -0.01 16 1 0.04 0.16 -0.31 -0.07 -0.16 0.00 -0.02 -0.01 -0.01 17 6 0.00 0.00 0.02 -0.08 -0.10 0.00 0.00 0.00 -0.03 18 7 0.00 0.00 0.26 -0.30 0.33 0.00 0.00 0.00 0.05 4 5 6 A A A Frequencies -- 283.2735 284.4946 327.7190 Red. masses -- 1.0428 1.0461 2.9825 Frc consts -- 0.0493 0.0499 0.1887 IR Inten -- 0.0893 0.0603 0.7248 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 -0.01 0.01 0.01 0.00 0.03 0.04 0.00 2 6 0.01 -0.01 -0.01 0.02 0.01 0.00 0.00 0.16 0.08 3 1 -0.24 0.01 0.00 0.43 -0.02 0.00 -0.09 0.29 -0.01 4 1 0.11 -0.20 -0.14 -0.15 0.31 0.22 0.02 0.12 0.10 5 1 0.15 0.16 0.11 -0.21 -0.25 -0.20 0.03 0.19 0.23 6 6 0.00 0.00 -0.02 0.01 0.01 0.00 0.16 -0.17 0.00 7 1 0.00 0.00 0.43 0.00 0.01 0.00 0.00 -0.35 0.00 8 1 0.18 -0.35 -0.25 0.01 0.01 0.00 0.30 -0.18 0.00 9 1 -0.18 0.35 -0.25 0.01 0.01 0.00 0.30 -0.18 0.00 10 6 -0.01 0.01 -0.01 0.02 0.01 0.00 0.00 0.16 -0.08 11 1 -0.11 0.20 -0.14 -0.15 0.31 -0.22 0.02 0.12 -0.10 12 1 0.24 -0.01 0.00 0.43 -0.02 0.00 -0.09 0.29 0.01 13 1 -0.15 -0.16 0.11 -0.21 -0.25 0.20 0.03 0.19 -0.24 14 6 0.00 0.00 0.04 -0.02 -0.01 0.00 -0.05 -0.06 0.00 15 1 -0.01 0.04 0.06 -0.03 -0.01 0.00 -0.13 -0.04 0.00 16 1 0.01 -0.04 0.06 -0.03 -0.01 0.00 -0.13 -0.04 0.00 17 6 0.00 0.00 0.03 -0.01 -0.03 0.00 -0.02 -0.18 0.00 18 7 0.00 0.00 -0.01 -0.03 0.00 0.00 -0.13 0.01 0.00 7 8 9 A A A Frequencies -- 352.0676 378.2833 416.7403 Red. masses -- 2.8554 2.6825 3.5550 Frc consts -- 0.2085 0.2262 0.3638 IR Inten -- 0.0354 0.0478 0.3599 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.03 0.00 0.00 0.01 0.08 -0.01 0.00 2 6 0.19 -0.04 0.02 -0.05 0.00 0.02 -0.16 0.01 0.01 3 1 0.20 -0.06 0.03 -0.13 0.01 0.02 -0.22 0.03 0.00 4 1 0.28 -0.19 0.10 -0.04 -0.01 -0.05 -0.24 0.16 -0.13 5 1 0.31 0.09 -0.10 -0.04 0.01 0.09 -0.27 -0.11 0.16 6 6 0.00 0.00 0.16 0.00 0.00 -0.08 -0.01 0.16 0.00 7 1 0.00 0.00 0.26 0.00 0.00 -0.18 0.13 0.33 0.00 8 1 0.13 0.02 0.18 -0.10 0.01 -0.08 -0.15 0.18 0.00 9 1 -0.13 -0.02 0.18 0.10 -0.01 -0.08 -0.15 0.18 0.00 10 6 -0.19 0.04 0.02 0.05 0.00 0.02 -0.16 0.01 -0.01 11 1 -0.28 0.19 0.10 0.04 0.01 -0.05 -0.24 0.16 0.13 12 1 -0.20 0.06 0.03 0.13 -0.01 0.02 -0.22 0.03 0.00 13 1 -0.31 -0.09 -0.10 0.04 -0.01 0.09 -0.27 -0.11 -0.16 14 6 0.00 0.00 -0.13 0.00 0.00 0.10 0.12 -0.11 0.00 15 1 0.12 -0.09 -0.18 0.22 0.38 0.41 0.03 -0.10 0.00 16 1 -0.12 0.09 -0.18 -0.22 -0.38 0.41 0.03 -0.10 0.00 17 6 0.00 0.00 -0.20 0.00 0.00 -0.31 0.21 -0.24 0.00 18 7 0.00 0.00 0.07 0.00 0.00 0.16 0.04 0.11 0.00 10 11 12 A A A Frequencies -- 435.3625 442.8174 570.7173 Red. masses -- 2.6563 2.2892 4.1017 Frc consts -- 0.2966 0.2645 0.7872 IR Inten -- 0.9294 0.0324 1.7709 Atom AN X Y Z X Y Z X Y Z 1 7 -0.05 -0.15 0.00 0.00 0.00 -0.15 0.19 -0.09 0.00 2 6 0.03 0.05 0.18 0.03 0.15 -0.09 -0.05 -0.03 0.07 3 1 0.08 0.29 0.01 0.05 0.28 -0.18 -0.17 0.05 0.02 4 1 0.04 0.03 0.38 0.04 0.14 0.04 -0.14 0.13 -0.09 5 1 0.06 0.08 0.30 0.03 0.16 0.01 -0.15 -0.16 0.31 6 6 -0.17 -0.02 0.00 0.00 0.00 0.14 0.22 0.15 0.00 7 1 -0.05 0.11 0.00 0.00 0.00 0.24 0.32 0.26 0.00 8 1 -0.26 0.00 0.01 0.20 0.14 0.25 0.10 0.16 0.00 9 1 -0.26 0.00 -0.01 -0.20 -0.14 0.25 0.10 0.16 0.00 10 6 0.03 0.05 -0.18 -0.03 -0.15 -0.09 -0.05 -0.03 -0.07 11 1 0.04 0.03 -0.38 -0.04 -0.14 0.04 -0.14 0.13 0.09 12 1 0.08 0.28 -0.01 -0.05 -0.28 -0.18 -0.17 0.05 -0.02 13 1 0.06 0.08 -0.30 -0.03 -0.16 0.01 -0.15 -0.16 -0.31 14 6 0.06 -0.06 0.00 0.00 0.00 0.08 0.02 -0.11 0.00 15 1 0.14 -0.07 0.01 -0.05 0.25 0.25 0.11 -0.11 0.02 16 1 0.14 -0.07 -0.01 0.05 -0.25 0.25 0.11 -0.11 -0.02 17 6 0.02 0.08 0.00 0.00 0.00 0.03 -0.24 0.22 0.00 18 7 0.07 0.01 0.00 0.00 0.00 0.00 -0.09 -0.12 0.00 13 14 15 A A A Frequencies -- 745.4586 895.8860 910.9426 Red. masses -- 4.2029 3.2342 2.6706 Frc consts -- 1.3761 1.5294 1.3057 IR Inten -- 0.2308 27.7779 19.6120 Atom AN X Y Z X Y Z X Y Z 1 7 0.03 -0.05 0.00 0.23 -0.10 0.00 0.00 0.00 0.21 2 6 0.01 0.16 -0.23 0.05 0.01 -0.05 0.01 0.13 -0.14 3 1 -0.02 0.18 -0.25 -0.09 0.09 -0.10 -0.02 -0.07 0.01 4 1 0.00 0.19 -0.23 -0.05 0.20 -0.21 0.03 0.11 -0.21 5 1 -0.03 0.11 -0.12 -0.08 -0.16 0.27 -0.03 0.07 -0.16 6 6 -0.13 -0.08 0.00 -0.14 -0.13 0.00 0.00 0.00 0.05 7 1 -0.12 -0.08 0.00 0.17 0.22 0.00 0.00 0.00 -0.08 8 1 -0.14 -0.09 0.00 -0.32 -0.07 0.03 -0.23 -0.15 -0.07 9 1 -0.14 -0.09 0.00 -0.32 -0.07 -0.03 0.23 0.15 -0.07 10 6 0.01 0.16 0.23 0.05 0.01 0.05 -0.01 -0.13 -0.14 11 1 0.00 0.19 0.23 -0.05 0.20 0.21 -0.03 -0.11 -0.21 12 1 -0.02 0.18 0.25 -0.09 0.09 0.10 0.03 0.07 0.01 13 1 -0.03 0.11 0.12 -0.08 -0.16 -0.27 0.03 -0.07 -0.16 14 6 0.14 -0.26 0.00 -0.06 0.26 0.00 0.00 0.00 0.14 15 1 0.21 -0.25 0.02 0.00 0.19 -0.04 0.09 -0.46 -0.17 16 1 0.21 -0.25 -0.02 0.00 0.19 0.04 -0.09 0.46 -0.17 17 6 -0.06 0.10 0.00 -0.02 -0.07 0.00 0.00 0.00 -0.07 18 7 0.00 -0.03 0.00 -0.07 -0.02 0.00 0.00 0.00 0.01 16 17 18 A A A Frequencies -- 962.7578 990.2485 1008.0155 Red. masses -- 2.8754 2.9677 1.5822 Frc consts -- 1.5703 1.7146 0.9472 IR Inten -- 14.7681 20.2073 2.1146 Atom AN X Y Z X Y Z X Y Z 1 7 0.09 0.22 0.00 -0.10 -0.04 0.00 0.00 0.00 -0.09 2 6 0.03 -0.02 0.12 -0.04 0.01 -0.02 0.02 -0.06 0.02 3 1 -0.09 -0.26 0.30 0.10 0.04 -0.06 -0.06 0.18 -0.15 4 1 -0.03 0.10 -0.28 0.05 -0.15 0.21 -0.06 0.09 0.05 5 1 -0.06 -0.11 -0.02 0.09 0.16 -0.16 -0.03 -0.12 0.28 6 6 -0.18 -0.04 0.00 0.06 0.02 0.00 0.00 0.00 -0.04 7 1 -0.38 -0.26 0.00 0.17 0.15 0.00 0.00 0.00 0.11 8 1 0.11 -0.07 0.00 -0.09 0.04 0.01 0.19 0.13 0.06 9 1 0.11 -0.07 0.00 -0.09 0.04 -0.01 -0.19 -0.13 0.06 10 6 0.03 -0.02 -0.12 -0.04 0.01 0.02 -0.02 0.06 0.02 11 1 -0.03 0.10 0.28 0.05 -0.15 -0.21 0.06 -0.09 0.05 12 1 -0.09 -0.26 -0.30 0.10 0.04 0.06 0.06 -0.18 -0.15 13 1 -0.06 -0.11 0.02 0.09 0.16 0.16 0.03 0.12 0.28 14 6 0.17 -0.05 0.00 0.28 0.16 0.00 0.00 0.00 0.16 15 1 0.15 0.00 0.03 0.47 0.12 0.00 -0.12 -0.45 -0.18 16 1 0.15 0.00 -0.03 0.47 0.12 0.00 0.12 0.45 -0.18 17 6 -0.06 0.00 0.00 -0.07 -0.10 0.00 0.00 0.00 -0.08 18 7 -0.07 -0.04 0.00 -0.17 -0.08 0.00 0.00 0.00 0.01 19 20 21 A A A Frequencies -- 1077.4368 1139.3924 1139.5359 Red. masses -- 1.1927 1.3167 1.3266 Frc consts -- 0.8158 1.0072 1.0149 IR Inten -- 0.0082 0.1484 1.0229 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.05 0.03 0.04 0.00 2 6 -0.04 -0.05 -0.04 0.08 -0.03 -0.03 -0.03 0.04 0.04 3 1 0.11 0.26 -0.27 -0.16 0.14 -0.13 0.07 -0.18 0.19 4 1 0.00 -0.12 0.36 -0.08 0.26 -0.16 0.05 -0.11 -0.04 5 1 0.10 0.11 0.09 -0.09 -0.25 0.38 0.03 0.12 -0.27 6 6 0.00 0.00 0.08 0.00 0.00 0.02 0.04 -0.11 0.00 7 1 0.00 0.00 -0.18 0.00 0.00 -0.04 0.45 0.35 0.00 8 1 -0.30 -0.23 -0.10 -0.07 -0.05 -0.02 -0.36 0.03 0.08 9 1 0.30 0.23 -0.10 0.07 0.05 -0.02 -0.36 0.03 -0.08 10 6 0.04 0.05 -0.04 -0.08 0.03 -0.03 -0.03 0.04 -0.04 11 1 0.00 0.12 0.36 0.08 -0.26 -0.16 0.05 -0.11 0.04 12 1 -0.11 -0.26 -0.27 0.17 -0.14 -0.13 0.07 -0.17 -0.19 13 1 -0.10 -0.11 0.09 0.09 0.25 0.39 0.03 0.12 0.27 14 6 0.00 0.00 0.00 0.00 0.00 -0.07 0.00 -0.05 0.00 15 1 0.00 -0.01 0.00 0.28 0.11 0.05 -0.13 -0.01 0.01 16 1 0.00 0.01 0.00 -0.28 -0.11 0.05 -0.13 -0.01 -0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.05 -0.01 0.02 0.00 18 7 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 22 23 24 A A A Frequencies -- 1221.7605 1259.0151 1295.8512 Red. masses -- 1.2977 1.8139 1.9457 Frc consts -- 1.1413 1.6940 1.9250 IR Inten -- 0.0183 1.1311 0.3204 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 -0.08 0.11 0.14 0.00 0.17 -0.12 0.00 2 6 0.05 0.01 0.04 -0.06 -0.09 -0.03 -0.09 0.05 0.01 3 1 -0.09 -0.08 0.11 0.16 0.27 -0.32 0.24 -0.13 0.12 4 1 -0.01 0.11 -0.20 -0.06 -0.09 0.35 0.10 -0.28 0.07 5 1 -0.06 -0.12 0.02 0.17 0.18 0.12 0.05 0.22 -0.29 6 6 0.00 0.00 0.10 -0.04 -0.04 0.00 -0.07 0.07 0.00 7 1 0.00 0.00 -0.19 0.02 0.04 0.00 -0.28 -0.17 0.00 8 1 -0.28 -0.24 -0.08 -0.02 0.01 0.03 0.26 -0.09 -0.09 9 1 0.28 0.24 -0.08 -0.02 0.01 -0.03 0.26 -0.09 0.09 10 6 -0.05 -0.01 0.04 -0.06 -0.09 0.03 -0.09 0.05 -0.01 11 1 0.01 -0.11 -0.20 -0.06 -0.09 -0.35 0.10 -0.28 -0.07 12 1 0.09 0.08 0.11 0.16 0.27 0.32 0.24 -0.13 -0.12 13 1 0.06 0.12 0.02 0.17 0.18 -0.12 0.05 0.22 0.29 14 6 0.00 0.00 0.01 0.05 -0.04 0.00 -0.04 0.03 0.00 15 1 -0.47 0.05 -0.02 -0.23 0.06 0.02 0.03 -0.04 -0.04 16 1 0.47 -0.05 -0.02 -0.23 0.06 -0.02 0.03 -0.04 0.04 17 6 0.00 0.00 -0.04 -0.01 0.02 0.00 0.00 0.00 0.00 18 7 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1332.8774 1395.2766 1453.6112 Red. masses -- 1.4914 1.3775 1.1412 Frc consts -- 1.5611 1.5801 1.4207 IR Inten -- 3.3635 7.7590 8.3589 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.16 -0.02 -0.08 0.00 0.00 0.00 -0.04 2 6 0.01 -0.01 -0.06 0.01 0.01 0.01 0.00 0.05 -0.05 3 1 -0.01 0.04 -0.09 -0.04 0.01 0.01 -0.02 -0.33 0.23 4 1 -0.03 0.05 0.14 0.01 0.01 -0.07 0.13 -0.20 0.33 5 1 0.03 0.01 0.16 -0.03 -0.04 -0.07 -0.15 -0.16 0.33 6 6 0.00 0.00 -0.07 0.02 0.04 0.00 0.00 0.00 0.01 7 1 0.00 0.00 0.23 -0.15 -0.14 0.00 0.00 0.00 -0.04 8 1 0.10 0.17 0.06 -0.06 -0.08 -0.08 0.00 -0.02 -0.01 9 1 -0.10 -0.17 0.06 -0.06 -0.08 0.08 0.00 0.02 -0.01 10 6 -0.01 0.01 -0.06 0.01 0.01 -0.01 0.00 -0.05 -0.05 11 1 0.03 -0.05 0.14 0.01 0.01 0.07 -0.13 0.20 0.33 12 1 0.01 -0.04 -0.09 -0.04 0.01 -0.01 0.02 0.33 0.23 13 1 -0.03 -0.01 0.16 -0.03 -0.04 0.07 0.15 0.16 0.33 14 6 0.00 0.00 -0.04 0.15 0.01 0.00 0.00 0.00 0.00 15 1 -0.56 0.20 0.02 -0.63 0.18 0.01 0.03 -0.02 0.00 16 1 0.56 -0.20 0.02 -0.63 0.18 -0.01 -0.03 0.02 0.00 17 6 0.00 0.00 -0.03 -0.01 0.02 0.00 0.00 0.00 0.00 18 7 0.00 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1454.4076 1475.6221 1484.4497 Red. masses -- 1.1440 1.0918 1.0427 Frc consts -- 1.4257 1.4007 1.3537 IR Inten -- 8.3154 2.7367 0.2237 Atom AN X Y Z X Y Z X Y Z 1 7 -0.02 -0.03 0.00 0.02 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.02 0.04 0.01 -0.01 0.01 0.02 0.02 0.02 3 1 -0.02 0.20 -0.13 -0.11 0.08 -0.05 -0.28 0.18 -0.09 4 1 -0.06 0.11 -0.23 0.00 0.01 0.03 0.12 -0.18 0.13 5 1 0.06 0.06 -0.23 -0.01 -0.02 -0.15 -0.21 -0.25 -0.26 6 6 -0.07 -0.04 0.00 0.01 0.03 0.00 0.00 0.00 -0.03 7 1 0.28 0.35 0.00 0.01 0.02 0.00 0.00 0.00 0.38 8 1 0.42 0.12 0.12 -0.07 -0.21 -0.16 -0.24 0.10 0.03 9 1 0.42 0.12 -0.12 -0.07 -0.21 0.16 0.24 -0.10 0.03 10 6 0.00 -0.02 -0.04 0.01 -0.01 -0.01 -0.02 -0.02 0.02 11 1 -0.06 0.11 0.23 0.00 0.01 -0.03 -0.12 0.18 0.13 12 1 -0.02 0.20 0.13 -0.11 0.08 0.05 0.28 -0.18 -0.09 13 1 0.06 0.06 0.23 -0.01 -0.02 0.15 0.21 0.25 -0.26 14 6 0.01 0.00 0.00 -0.04 -0.07 0.00 0.00 0.00 0.00 15 1 -0.06 0.05 0.02 0.15 0.46 0.38 0.01 0.00 0.00 16 1 -0.06 0.05 -0.02 0.15 0.46 -0.38 -0.01 0.00 0.00 17 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 18 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1495.0978 1495.8287 1502.3603 Red. masses -- 1.0614 1.0398 1.1330 Frc consts -- 1.3978 1.3708 1.5067 IR Inten -- 3.4359 0.3069 2.4926 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 2 6 0.01 0.00 -0.03 0.03 -0.02 -0.01 0.00 -0.04 0.04 3 1 -0.19 -0.17 0.12 -0.41 -0.09 0.08 0.03 0.13 -0.09 4 1 -0.06 0.12 0.27 -0.15 0.27 0.34 -0.17 0.26 -0.21 5 1 0.04 0.04 0.04 0.11 0.10 -0.21 0.21 0.22 -0.19 6 6 -0.04 0.02 0.00 0.00 0.00 0.01 0.05 0.04 0.00 7 1 0.26 0.34 0.00 0.00 0.00 -0.20 -0.11 -0.14 0.00 8 1 0.18 -0.35 -0.24 0.13 -0.05 -0.02 -0.23 -0.20 -0.18 9 1 0.18 -0.35 0.24 -0.13 0.05 -0.02 -0.23 -0.20 0.18 10 6 0.01 0.00 0.03 -0.03 0.02 -0.01 0.00 -0.04 -0.04 11 1 -0.06 0.12 -0.27 0.15 -0.27 0.33 -0.17 0.26 0.21 12 1 -0.19 -0.17 -0.12 0.41 0.09 0.08 0.03 0.13 0.09 13 1 0.04 0.04 -0.04 -0.11 -0.10 -0.21 0.21 0.22 0.19 14 6 0.01 0.01 0.00 0.00 0.00 0.00 -0.02 0.03 0.00 15 1 -0.05 -0.11 -0.09 0.02 -0.01 0.00 0.06 -0.19 -0.14 16 1 -0.05 -0.11 0.09 -0.02 0.01 0.00 0.06 -0.19 0.14 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1518.8379 1520.2323 1532.4538 Red. masses -- 1.0526 1.0569 1.0569 Frc consts -- 1.4307 1.4392 1.4624 IR Inten -- 34.4614 46.7970 60.7821 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 -0.04 0.03 0.03 0.00 -0.03 0.04 0.00 2 6 0.00 -0.02 -0.01 0.02 0.00 0.02 -0.01 0.01 0.02 3 1 0.04 -0.17 0.11 -0.31 0.24 -0.13 0.30 0.13 -0.11 4 1 -0.12 0.20 0.02 0.11 -0.18 0.15 0.14 -0.25 -0.27 5 1 0.17 0.19 0.10 -0.20 -0.24 -0.33 -0.14 -0.15 0.16 6 6 0.00 0.00 -0.03 0.00 0.00 0.00 -0.01 0.02 0.00 7 1 0.00 0.00 0.55 -0.04 -0.05 0.00 0.15 0.18 0.00 8 1 -0.39 0.12 0.04 -0.06 -0.02 -0.02 0.01 -0.28 -0.20 9 1 0.39 -0.12 0.04 -0.06 -0.02 0.02 0.01 -0.28 0.20 10 6 0.00 0.02 -0.01 0.02 0.00 -0.02 -0.01 0.01 -0.02 11 1 0.12 -0.20 0.02 0.11 -0.18 -0.15 0.14 -0.25 0.27 12 1 -0.04 0.17 0.11 -0.31 0.24 0.13 0.30 0.13 0.11 13 1 -0.17 -0.19 0.10 -0.20 -0.24 0.33 -0.14 -0.15 -0.16 14 6 0.00 0.00 0.01 0.00 0.02 0.00 0.01 0.00 0.00 15 1 0.06 -0.02 0.00 0.01 -0.18 -0.14 0.00 -0.06 -0.04 16 1 -0.06 0.02 0.00 0.01 -0.18 0.14 0.00 -0.06 0.04 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 2384.6651 3086.8812 3089.2295 Red. masses -- 12.6093 1.0471 1.0386 Frc consts -- 42.2470 5.8787 5.8395 IR Inten -- 7.6294 0.7821 0.0217 Atom AN X Y Z X Y Z X Y Z 1 7 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 3 1 0.00 0.00 0.00 0.00 -0.01 -0.02 0.02 0.15 0.21 4 1 0.00 0.00 0.00 0.01 0.01 0.00 -0.19 -0.11 0.00 5 1 0.00 0.00 0.00 -0.02 0.01 0.00 0.17 -0.15 -0.01 6 6 0.00 0.00 0.00 -0.02 -0.02 0.00 0.02 0.01 0.00 7 1 0.00 0.00 0.00 0.25 -0.23 0.00 -0.25 0.23 0.00 8 1 0.00 0.00 0.00 0.01 0.22 -0.32 -0.01 -0.20 0.30 9 1 0.00 0.00 0.00 0.01 0.22 0.32 -0.01 -0.20 -0.30 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 11 1 0.00 0.00 0.00 0.01 0.01 0.00 -0.19 -0.11 0.00 12 1 0.00 0.00 0.00 0.00 -0.01 0.02 0.02 0.15 -0.20 13 1 0.00 0.00 0.00 -0.02 0.01 0.00 0.17 -0.15 0.01 14 6 -0.09 -0.05 0.00 0.01 0.05 0.00 0.01 0.04 0.00 15 1 -0.04 -0.04 -0.01 -0.06 -0.30 0.44 -0.04 -0.21 0.32 16 1 -0.04 -0.04 0.01 -0.06 -0.30 -0.44 -0.04 -0.21 -0.32 17 6 0.71 0.36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 7 -0.52 -0.27 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 3090.1250 3096.5187 3143.4253 Red. masses -- 1.0302 1.0352 1.1089 Frc consts -- 5.7957 5.8484 6.4559 IR Inten -- 0.4434 0.3116 2.1201 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 0.02 -0.03 0.00 -0.01 0.02 0.00 0.00 0.00 3 1 0.03 0.26 0.34 -0.02 -0.21 -0.29 0.00 0.01 0.01 4 1 -0.34 -0.19 -0.01 0.28 0.16 0.00 0.01 0.01 0.00 5 1 0.31 -0.26 -0.01 -0.25 0.21 0.01 -0.01 0.01 0.00 6 6 0.00 0.00 0.00 0.02 0.01 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 -0.18 0.17 0.00 0.00 0.00 0.00 8 1 0.00 0.01 -0.01 -0.01 -0.16 0.23 0.00 -0.02 0.02 9 1 0.00 -0.01 -0.01 -0.01 -0.16 -0.23 0.00 0.02 0.02 10 6 0.00 -0.02 -0.03 0.00 -0.01 -0.02 0.00 0.00 0.00 11 1 0.34 0.19 -0.01 0.28 0.16 0.00 -0.01 -0.01 0.00 12 1 -0.03 -0.26 0.34 -0.02 -0.21 0.29 0.00 -0.01 0.01 13 1 -0.31 0.26 -0.01 -0.25 0.21 -0.01 0.01 -0.01 0.00 14 6 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.10 15 1 0.00 0.01 -0.01 -0.03 -0.13 0.19 0.08 0.40 -0.57 16 1 0.00 -0.01 -0.01 -0.03 -0.13 -0.19 -0.08 -0.40 -0.57 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 3189.3569 3192.4358 3192.8810 Red. masses -- 1.1093 1.1099 1.1092 Frc consts -- 6.6485 6.6645 6.6623 IR Inten -- 0.0072 0.0802 0.1568 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 0.03 0.02 0.01 -0.04 -0.03 0.01 -0.05 -0.03 3 1 -0.02 -0.17 -0.22 0.03 0.24 0.32 0.03 0.28 0.38 4 1 -0.10 -0.05 0.00 0.11 0.05 0.00 0.13 0.06 0.00 5 1 0.16 -0.13 0.00 -0.25 0.21 0.01 -0.28 0.22 0.01 6 6 0.00 0.00 -0.08 -0.03 0.05 0.00 0.00 0.00 -0.05 7 1 0.00 0.00 -0.01 0.40 -0.36 0.00 0.00 0.00 -0.01 8 1 -0.02 -0.34 0.49 -0.01 -0.13 0.20 -0.01 -0.21 0.30 9 1 0.02 0.34 0.49 -0.01 -0.13 -0.21 0.01 0.21 0.30 10 6 0.00 -0.03 0.02 0.01 -0.04 0.03 -0.01 0.05 -0.03 11 1 0.10 0.05 0.00 0.11 0.05 0.00 -0.12 -0.06 0.00 12 1 0.02 0.17 -0.22 0.03 0.25 -0.33 -0.03 -0.27 0.37 13 1 -0.16 0.13 0.00 -0.26 0.21 -0.01 0.27 -0.22 0.01 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 0.01 0.00 0.00 0.00 0.00 -0.02 0.03 16 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.02 0.03 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 7 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 -- 3196.6701 3197.7686 3201.7696 Red. masses -- 1.1088 1.1099 1.1093 Frc consts -- 6.6757 6.6870 6.6999 IR Inten -- 0.0404 0.0011 0.3377 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 0.04 0.03 -0.07 -0.01 -0.01 -0.07 0.00 0.00 3 1 -0.02 -0.22 -0.29 0.00 0.07 0.10 -0.01 0.03 0.03 4 1 -0.24 -0.13 0.00 0.48 0.27 0.01 0.44 0.25 0.01 5 1 0.12 -0.10 0.00 0.31 -0.27 -0.02 0.35 -0.30 -0.02 6 6 -0.04 0.06 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 7 1 0.45 -0.41 0.00 0.00 0.00 0.00 0.14 -0.13 0.00 8 1 -0.01 -0.15 0.24 0.00 -0.02 0.02 0.00 -0.04 0.06 9 1 -0.01 -0.15 -0.24 0.00 0.01 0.02 0.00 -0.04 -0.06 10 6 0.01 0.04 -0.03 0.07 0.01 -0.01 -0.07 0.00 0.00 11 1 -0.23 -0.12 0.00 -0.49 -0.27 0.01 0.44 0.25 -0.01 12 1 -0.02 -0.22 0.29 0.00 -0.08 0.10 -0.01 0.03 -0.04 13 1 0.13 -0.10 0.00 -0.31 0.27 -0.02 0.35 -0.30 0.02 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - 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 6 and mass 12.00000 Atom 18 has atomic number 7 and mass 14.00307 Molecular mass: 99.09222 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 403.220261027.566201037.43105 X 1.00000 0.00312 0.00000 Y -0.00312 1.00000 0.00002 Z 0.00000 -0.00002 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21481 0.08429 0.08349 Rotational constants (GHZ): 4.47582 1.75633 1.73963 Zero-point vibrational energy 426566.3 (Joules/Mol) 101.95178 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 132.01 221.59 302.12 407.57 409.32 (Kelvin) 471.51 506.55 544.26 599.60 626.39 637.11 821.13 1072.55 1288.98 1310.64 1385.19 1424.74 1450.31 1550.19 1639.33 1639.54 1757.84 1811.44 1864.44 1917.71 2007.49 2091.42 2092.57 2123.09 2135.79 2151.11 2152.16 2161.56 2185.27 2187.27 2204.86 3431.00 4441.33 4444.71 4446.00 4455.19 4522.68 4588.77 4593.20 4593.84 4599.29 4600.87 4606.63 Zero-point correction= 0.162471 (Hartree/Particle) Thermal correction to Energy= 0.170707 Thermal correction to Enthalpy= 0.171651 Thermal correction to Gibbs Free Energy= 0.130619 Sum of electronic and zero-point Energies= -306.231293 Sum of electronic and thermal Energies= -306.223056 Sum of electronic and thermal Enthalpies= -306.222112 Sum of electronic and thermal Free Energies= -306.263144 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.120 30.286 86.359 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.691 Rotational 0.889 2.981 27.555 Vibrational 105.343 24.324 19.113 Vibration 1 0.602 1.955 3.622 Vibration 2 0.620 1.898 2.622 Vibration 3 0.642 1.826 2.044 Vibration 4 0.682 1.705 1.514 Vibration 5 0.683 1.702 1.506 Vibration 6 0.711 1.620 1.271 Vibration 7 0.729 1.571 1.157 Vibration 8 0.749 1.516 1.046 Vibration 9 0.780 1.434 0.903 Vibration 10 0.796 1.393 0.841 Vibration 11 0.802 1.377 0.818 Vibration 12 0.927 1.095 0.503 Q Log10(Q) Ln(Q) Total Bot 0.830545D-60 -60.080637 -138.340779 Total V=0 0.447146D+15 14.650450 33.733907 Vib (Bot) 0.912739D-73 -73.039654 -168.180018 Vib (Bot) 1 0.224015D+01 0.350278 0.806544 Vib (Bot) 2 0.131500D+01 0.118925 0.273836 Vib (Bot) 3 0.945880D+00 -0.024164 -0.055639 Vib (Bot) 4 0.677537D+00 -0.169067 -0.389291 Vib (Bot) 5 0.674189D+00 -0.171218 -0.394245 Vib (Bot) 6 0.570939D+00 -0.243410 -0.560472 Vib (Bot) 7 0.523341D+00 -0.281215 -0.647521 Vib (Bot) 8 0.478536D+00 -0.320085 -0.737023 Vib (Bot) 9 0.422387D+00 -0.374289 -0.861832 Vib (Bot) 10 0.398536D+00 -0.399533 -0.919958 Vib (Bot) 11 0.389512D+00 -0.409479 -0.942860 Vib (Bot) 12 0.269479D+00 -0.569475 -1.311265 Vib (V=0) 0.491398D+02 1.691433 3.894669 Vib (V=0) 1 0.279528D+01 0.446425 1.027931 Vib (V=0) 2 0.190685D+01 0.280316 0.645452 Vib (V=0) 3 0.156990D+01 0.195872 0.451013 Vib (V=0) 4 0.134205D+01 0.127770 0.294202 Vib (V=0) 5 0.133936D+01 0.126898 0.292194 Vib (V=0) 6 0.125893D+01 0.100001 0.230261 Vib (V=0) 7 0.122380D+01 0.087710 0.201961 Vib (V=0) 8 0.119210D+01 0.076311 0.175713 Vib (V=0) 9 0.115453D+01 0.062406 0.143694 Vib (V=0) 10 0.113940D+01 0.056676 0.130501 Vib (V=0) 11 0.113381D+01 0.054542 0.125587 Vib (V=0) 12 0.106800D+01 0.028569 0.065784 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.387717D+08 7.588515 17.473201 Rotational 0.234694D+06 5.370502 12.366038 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000320541 -0.000248690 0.000000403 2 6 -0.000028392 0.000135985 -0.000120409 3 1 0.000007363 0.000015454 0.000022396 4 1 -0.000015329 -0.000011094 -0.000008639 5 1 0.000029207 -0.000025478 -0.000011575 6 6 -0.000214927 -0.000122185 0.000000863 7 1 0.000058736 -0.000002282 -0.000001577 8 1 0.000005941 0.000013105 -0.000020098 9 1 0.000006804 0.000010898 0.000020975 10 6 -0.000026523 0.000134454 0.000121091 11 1 -0.000016524 -0.000010555 0.000008133 12 1 0.000008160 0.000015505 -0.000022491 13 1 0.000027789 -0.000025301 0.000011992 14 6 -0.000190648 0.000278489 0.000000569 15 1 0.000010088 -0.000077712 -0.000016706 16 1 0.000012335 -0.000075950 0.000016642 17 6 0.000015031 0.000000405 -0.000002631 18 7 -0.000009651 -0.000005046 0.000001062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000320541 RMS 0.000089255 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 --- 0.00102 0.00235 0.00320 0.00329 0.00612 Eigenvalues --- 0.01020 0.01210 0.01566 0.01714 0.02433 Eigenvalues --- 0.02926 0.05333 0.06355 0.06414 0.06551 Eigenvalues --- 0.06722 0.06888 0.07501 0.08050 0.08657 Eigenvalues --- 0.10277 0.10832 0.11016 0.11027 0.11913 Eigenvalues --- 0.12745 0.12765 0.15815 0.18584 0.19345 Eigenvalues --- 0.19877 0.22981 0.39738 0.42175 0.42474 Eigenvalues --- 0.55668 0.62351 0.65338 0.65627 0.76038 Eigenvalues --- 0.77873 0.83248 0.87303 0.90282 0.91582 Eigenvalues --- 0.93400 0.94006 2.74580 Angle between quadratic step and forces= 65.83 degrees. Linear search not attempted -- first point. TrRot= -0.000004 -0.000019 0.000044 0.000008 0.000019 0.000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.25972 0.00032 0.00000 0.00054 0.00053 1.26025 Y1 -0.03457 -0.00025 0.00000 -0.00041 -0.00041 -0.03497 Z1 0.00000 0.00000 0.00000 -0.00005 -0.00003 -0.00003 X2 1.10751 -0.00003 0.00000 -0.00006 0.00001 1.10752 Y2 -1.67586 0.00014 0.00000 0.00035 0.00035 -1.67551 Z2 2.33915 -0.00012 0.00000 -0.00042 -0.00039 2.33876 X3 1.24044 0.00001 0.00000 0.00018 0.00026 1.24069 Y3 -0.47236 0.00002 0.00000 0.00032 0.00032 -0.47204 Z3 4.00647 0.00002 0.00000 -0.00031 -0.00029 4.00618 X4 -0.68449 -0.00002 0.00000 -0.00021 -0.00012 -0.68462 Y4 -2.69007 -0.00001 0.00000 0.00051 0.00048 -2.68959 Z4 2.33197 -0.00001 0.00000 -0.00041 -0.00036 2.33161 X5 2.67930 0.00003 0.00000 -0.00030 -0.00021 2.67909 Y5 -3.00551 -0.00003 0.00000 -0.00015 -0.00013 -3.00565 Z5 2.29887 -0.00001 0.00000 -0.00013 -0.00014 2.29873 X6 3.73232 -0.00021 0.00000 -0.00041 -0.00044 3.73188 Y6 1.39741 -0.00012 0.00000 -0.00042 -0.00038 1.39703 Z6 -0.00060 0.00000 0.00000 0.00007 0.00004 -0.00056 X7 5.27475 0.00006 0.00000 0.00052 0.00052 5.27527 Y7 0.03331 0.00000 0.00000 0.00040 0.00047 0.03378 Z7 0.00033 0.00000 0.00000 -0.00065 -0.00071 -0.00038 X8 3.83081 0.00001 0.00000 -0.00061 -0.00069 3.83012 Y8 2.56924 0.00001 0.00000 0.00035 0.00039 2.56963 Z8 -1.69250 -0.00002 0.00000 0.00048 0.00046 -1.69204 X9 3.83052 0.00001 0.00000 -0.00010 -0.00012 3.83040 Y9 2.57119 0.00001 0.00000 -0.00083 -0.00079 2.57040 Z9 1.68996 0.00002 0.00000 0.00043 0.00041 1.69036 X10 1.10700 -0.00003 0.00000 0.00016 0.00014 1.10714 Y10 -1.67690 0.00013 0.00000 0.00032 0.00032 -1.67658 Z10 -2.33838 0.00012 0.00000 0.00033 0.00035 -2.33803 X11 -0.68459 -0.00002 0.00000 -0.00041 -0.00042 -0.68501 Y11 -2.69182 -0.00001 0.00000 0.00120 0.00117 -2.69065 Z11 -2.32989 0.00001 0.00000 -0.00029 -0.00024 -2.33012 X12 1.23860 0.00001 0.00000 0.00151 0.00144 1.24004 Y12 -0.47405 0.00002 0.00000 0.00016 0.00016 -0.47389 Z12 -4.00627 -0.00002 0.00000 0.00022 0.00025 -4.00603 X13 2.67936 0.00003 0.00000 -0.00065 -0.00065 2.67871 Y13 -3.00590 -0.00003 0.00000 -0.00084 -0.00081 -3.00671 Z13 -2.29832 0.00001 0.00000 0.00068 0.00067 -2.29764 X14 -0.88462 -0.00019 0.00000 -0.00043 -0.00046 -0.88508 Y14 1.89260 0.00028 0.00000 0.00057 0.00054 1.89314 Z14 -0.00015 0.00000 0.00000 -0.00020 -0.00014 -0.00029 X15 -0.66884 0.00001 0.00000 0.00002 -0.00006 -0.66891 Y15 3.07793 -0.00008 0.00000 -0.00080 -0.00083 3.07710 Z15 -1.67924 -0.00002 0.00000 -0.00094 -0.00088 -1.68012 X16 -0.66887 0.00001 0.00000 0.00026 0.00024 -0.66863 Y16 3.07816 -0.00008 0.00000 -0.00027 -0.00030 3.07786 Z16 1.67876 0.00002 0.00000 0.00014 0.00019 1.67896 X17 -3.35755 0.00002 0.00000 -0.00009 -0.00011 -3.35766 Y17 0.66951 0.00000 0.00000 0.00007 0.00000 0.66951 Z17 -0.00005 0.00000 0.00000 0.00013 0.00023 0.00019 X18 -5.30185 -0.00001 0.00000 0.00015 0.00016 -5.30170 Y18 -0.34124 -0.00001 0.00000 -0.00043 -0.00054 -0.34178 Z18 0.00000 0.00000 0.00000 0.00043 0.00057 0.00058 Item Value Threshold Converged? Maximum Force 0.000321 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.001436 0.001800 YES RMS Displacement 0.000487 0.001200 YES Predicted change in Energy=-4.824249D-07 Optimization completed. -- Stationary point found. 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Job cpu time: 0 days 0 hours 8 minutes 30.0 seconds. File lengths (MBytes): RWF= 52 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 21 15:34:30 2014.