Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/89369/Gau-24294.inp" -scrdir="/home/scan-user-1/run/89369/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 24295. 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 5-Mar-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6644446.cx1b/rwf -------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity int=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; -------- cncation -------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0.586 -0.88692 1.23742 H 1.41765 -1.59077 1.21614 H 0.65638 -0.25028 2.11994 H -0.36235 -1.42356 1.23344 C 1.97481 0.73932 0. H 2.79156 0.01794 0. H 2.02685 1.36005 -0.89494 H 2.02686 1.36004 0.89495 C 0.586 -0.88691 -1.23743 H -0.36235 -1.42355 -1.23345 H 0.65639 -0.25026 -2.11994 H 1.41766 -1.59076 -1.21615 C -0.46838 1.00181 0. H -0.35392 1.62854 -0.88877 H -0.35392 1.62853 0.88878 N 0.6669 -0.01849 0. C -1.77681 0.35428 0. N -2.80555 -0.18086 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 6 0 0.585997 -0.886915 1.237422 2 1 0 1.417653 -1.590771 1.216141 3 1 0 0.656382 -0.250276 2.119938 4 1 0 -0.362352 -1.423563 1.233435 5 6 0 1.974812 0.739320 0.000004 6 1 0 2.791556 0.017941 0.000000 7 1 0 2.026855 1.360046 -0.894938 8 1 0 2.026856 1.360036 0.894953 9 6 0 0.585999 -0.886905 -1.237429 10 1 0 -0.362350 -1.423554 -1.233447 11 1 0 0.656385 -0.250259 -2.119940 12 1 0 1.417656 -1.590761 -1.216152 13 6 0 -0.468378 1.001808 0.000003 14 1 0 -0.353918 1.628537 -0.888769 15 1 0 -0.353919 1.628531 0.888779 16 7 0 0.666900 -0.018491 0.000000 17 6 0 -1.776805 0.354282 -0.000001 18 7 0 -2.805551 -0.180860 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089733 0.000000 3 H 1.090458 1.786983 0.000000 4 H 1.089666 1.787925 1.788941 0.000000 5 C 2.470759 2.686771 2.685457 3.414931 0.000000 6 H 2.685976 2.440197 3.020769 3.680548 1.089706 7 H 3.416411 3.679008 3.682501 4.241080 1.090381 8 H 2.691124 3.030108 2.443745 3.683926 1.090381 9 C 2.474851 2.684601 3.417918 2.700470 2.470759 10 H 2.700470 3.032631 3.695888 2.466882 3.414931 11 H 3.417918 3.675043 4.239878 3.695888 2.685457 12 H 2.684601 2.432293 3.675042 3.032633 2.686770 13 C 2.492025 3.428931 2.706829 2.723054 2.457250 14 H 3.425146 4.234744 3.688219 3.717410 2.646433 15 H 2.707852 3.689111 2.463001 3.071504 2.646433 16 N 1.513908 2.124781 2.132597 2.134233 1.511592 17 C 2.941873 3.932785 3.283296 2.585106 3.771324 18 N 3.678631 4.615441 4.060041 3.005810 4.868121 6 7 8 9 10 6 H 0.000000 7 H 1.785197 0.000000 8 H 1.785196 1.789891 0.000000 9 C 2.685974 2.691125 3.416411 0.000000 10 H 3.680546 3.683927 4.241081 1.089667 0.000000 11 H 3.020767 2.443747 3.682502 1.090458 1.788942 12 H 2.440194 3.030110 3.679007 1.089734 1.787926 13 C 3.405167 2.674966 2.674968 2.492024 2.723054 14 H 3.643890 2.395873 2.986945 2.707851 3.071503 15 H 3.643891 2.986941 2.395875 3.425146 3.717410 16 N 2.124968 2.133250 2.133251 1.513908 2.134233 17 C 4.580726 4.034886 4.034888 2.941873 2.585106 18 N 5.600636 5.150481 5.150481 3.678633 3.005813 11 12 13 14 15 11 H 0.000000 12 H 1.786984 0.000000 13 C 2.706829 3.428932 0.000000 14 H 2.463000 3.689110 1.093529 0.000000 15 H 3.688219 4.234744 1.093529 1.777548 0.000000 16 N 2.132598 2.124781 1.526390 2.131826 2.131826 17 C 3.283295 3.932785 1.459887 2.106714 2.106714 18 N 4.060045 4.615444 2.619367 3.174009 3.174007 16 17 18 16 N 0.000000 17 C 2.471974 0.000000 18 N 3.476245 1.159610 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 6 0 -0.585997 -0.886915 -1.237422 2 1 0 -1.417653 -1.590771 -1.216141 3 1 0 -0.656382 -0.250276 -2.119938 4 1 0 0.362352 -1.423563 -1.233435 5 6 0 -1.974812 0.739320 -0.000004 6 1 0 -2.791556 0.017941 0.000000 7 1 0 -2.026855 1.360046 0.894938 8 1 0 -2.026856 1.360036 -0.894953 9 6 0 -0.585999 -0.886905 1.237429 10 1 0 0.362350 -1.423554 1.233447 11 1 0 -0.656385 -0.250259 2.119940 12 1 0 -1.417656 -1.590761 1.216152 13 6 0 0.468378 1.001808 -0.000003 14 1 0 0.353918 1.628537 0.888769 15 1 0 0.353919 1.628531 -0.888779 16 7 0 -0.666900 -0.018491 0.000000 17 6 0 1.776805 0.354282 0.000001 18 7 0 2.805551 -0.180859 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4765774 1.7564334 1.7396881 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 315.9058329378 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=85138047. 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) = -306.393763832 A.U. after 15 cycles NFock= 15 Conv=0.53D-09 -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= 4.93D-04 2.86D-03. 54 vectors produced by pass 4 Test12= 6.30D-15 1.75D-09 XBig12= 6.13D-07 1.45D-04. 22 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= 4.92D-13 1.61D-07. 1 vectors produced by pass 7 Test12= 6.30D-15 1.75D-09 XBig12= 2.72D-16 3.05D-09. InvSVY: IOpt=1 It= 1 EMax= 1.70D-15 Solved reduced A of dimension 296 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 -- -14.66835 -14.51515 -10.47139 -10.42987 -10.42456 Alpha occ. eigenvalues -- -10.42455 -10.40307 -1.21469 -1.07876 -0.97240 Alpha occ. eigenvalues -- -0.94005 -0.93738 -0.83533 -0.74401 -0.72367 Alpha occ. eigenvalues -- -0.71781 -0.66918 -0.65224 -0.61722 -0.60855 Alpha occ. eigenvalues -- -0.60036 -0.59333 -0.59177 -0.59113 -0.52554 Alpha occ. eigenvalues -- -0.50892 -0.50047 Alpha virt. eigenvalues -- -0.18183 -0.14118 -0.12381 -0.08298 -0.07808 Alpha virt. eigenvalues -- -0.07107 -0.06115 -0.04149 -0.03692 -0.03557 Alpha virt. eigenvalues -- -0.02097 -0.02023 -0.01672 0.00411 0.01292 Alpha virt. eigenvalues -- 0.02381 0.03357 0.03897 0.17189 0.27895 Alpha virt. eigenvalues -- 0.27957 0.28843 0.29388 0.34991 0.36062 Alpha virt. eigenvalues -- 0.39366 0.41894 0.44265 0.47140 0.49042 Alpha virt. eigenvalues -- 0.51999 0.52643 0.54753 0.57855 0.58818 Alpha virt. eigenvalues -- 0.60940 0.61921 0.63651 0.64205 0.66896 Alpha virt. eigenvalues -- 0.68196 0.68247 0.69544 0.71482 0.72655 Alpha virt. eigenvalues -- 0.73281 0.74515 0.77622 0.77825 0.80149 Alpha virt. eigenvalues -- 0.81860 0.82387 0.99769 1.02748 1.09795 Alpha virt. eigenvalues -- 1.24654 1.25279 1.26100 1.26315 1.29062 Alpha virt. eigenvalues -- 1.30689 1.34489 1.37104 1.45171 1.52360 Alpha virt. eigenvalues -- 1.55027 1.60004 1.60936 1.61381 1.63369 Alpha virt. eigenvalues -- 1.65754 1.66703 1.68696 1.68959 1.76404 Alpha virt. eigenvalues -- 1.77187 1.81553 1.82005 1.82651 1.83825 Alpha virt. eigenvalues -- 1.86019 1.86804 1.89076 1.89091 1.90518 Alpha virt. eigenvalues -- 1.90879 1.92028 1.94658 1.97168 2.07532 Alpha virt. eigenvalues -- 2.10270 2.11241 2.16830 2.20413 2.21351 Alpha virt. eigenvalues -- 2.31451 2.38771 2.40794 2.43288 2.43652 Alpha virt. eigenvalues -- 2.45536 2.46556 2.47905 2.49433 2.53354 Alpha virt. eigenvalues -- 2.61615 2.65556 2.67043 2.67452 2.71158 Alpha virt. eigenvalues -- 2.71236 2.73172 2.76835 2.80024 2.94405 Alpha virt. eigenvalues -- 2.99815 3.03127 3.03352 3.15005 3.19421 Alpha virt. eigenvalues -- 3.20224 3.21974 3.22346 3.23270 3.29896 Alpha virt. eigenvalues -- 3.31094 3.90478 3.97323 4.09731 4.30694 Alpha virt. eigenvalues -- 4.32286 4.33552 4.54454 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.953240 0.389953 0.388589 0.387882 -0.043510 -0.003011 2 H 0.389953 0.490776 -0.022774 -0.020524 -0.002941 0.002966 3 H 0.388589 -0.022774 0.497749 -0.021642 -0.002727 -0.000379 4 H 0.387882 -0.020524 -0.021642 0.469173 0.003515 -0.000007 5 C -0.043510 -0.002941 -0.002727 0.003515 4.926306 0.391931 6 H -0.003011 0.002966 -0.000379 -0.000007 0.391931 0.488266 7 H 0.003738 0.000032 0.000011 -0.000174 0.389359 -0.022245 8 H -0.002932 -0.000404 0.003107 0.000025 0.389359 -0.022245 9 C -0.044244 -0.003286 0.003663 -0.002683 -0.043510 -0.003011 10 H -0.002683 -0.000364 0.000029 0.002661 0.003515 -0.000007 11 H 0.003663 0.000030 -0.000188 0.000029 -0.002727 -0.000379 12 H -0.003286 0.003275 0.000030 -0.000364 -0.002941 0.002966 13 C -0.042348 0.003877 -0.001305 -0.006126 -0.045880 0.003615 14 H 0.003578 -0.000144 0.000016 0.000103 -0.002246 -0.000018 15 H -0.002918 -0.000047 0.003119 -0.000257 -0.002246 -0.000018 16 N 0.229814 -0.028147 -0.029743 -0.027984 0.234965 -0.028042 17 C -0.005725 0.000176 -0.001204 0.009685 0.004182 -0.000216 18 N -0.001584 0.000025 -0.000019 0.002227 -0.000043 0.000000 7 8 9 10 11 12 1 C 0.003738 -0.002932 -0.044244 -0.002683 0.003663 -0.003286 2 H 0.000032 -0.000404 -0.003286 -0.000364 0.000030 0.003275 3 H 0.000011 0.003107 0.003663 0.000029 -0.000188 0.000030 4 H -0.000174 0.000025 -0.002683 0.002661 0.000029 -0.000364 5 C 0.389359 0.389359 -0.043510 0.003515 -0.002727 -0.002941 6 H -0.022245 -0.022245 -0.003011 -0.000007 -0.000379 0.002966 7 H 0.495960 -0.023096 -0.002932 0.000025 0.003107 -0.000404 8 H -0.023096 0.495960 0.003738 -0.000174 0.000011 0.000032 9 C -0.002932 0.003738 4.953241 0.387882 0.388589 0.389953 10 H 0.000025 -0.000174 0.387882 0.469173 -0.021642 -0.020524 11 H 0.003107 0.000011 0.388589 -0.021642 0.497749 -0.022774 12 H -0.000404 0.000032 0.389953 -0.020524 -0.022774 0.490776 13 C -0.003098 -0.003098 -0.042348 -0.006126 -0.001305 0.003877 14 H 0.003455 -0.000471 -0.002918 -0.000257 0.003119 -0.000047 15 H -0.000471 0.003455 0.003578 0.000103 0.000016 -0.000144 16 N -0.028731 -0.028731 0.229814 -0.027984 -0.029743 -0.028147 17 C 0.000126 0.000126 -0.005725 0.009685 -0.001204 0.000176 18 N 0.000001 0.000001 -0.001584 0.002227 -0.000019 0.000025 13 14 15 16 17 18 1 C -0.042348 0.003578 -0.002918 0.229814 -0.005725 -0.001584 2 H 0.003877 -0.000144 -0.000047 -0.028147 0.000176 0.000025 3 H -0.001305 0.000016 0.003119 -0.029743 -0.001204 -0.000019 4 H -0.006126 0.000103 -0.000257 -0.027984 0.009685 0.002227 5 C -0.045880 -0.002246 -0.002246 0.234965 0.004182 -0.000043 6 H 0.003615 -0.000018 -0.000018 -0.028042 -0.000216 0.000000 7 H -0.003098 0.003455 -0.000471 -0.028731 0.000126 0.000001 8 H -0.003098 -0.000471 0.003455 -0.028731 0.000126 0.000001 9 C -0.042348 -0.002918 0.003578 0.229814 -0.005725 -0.001584 10 H -0.006126 -0.000257 0.000103 -0.027984 0.009685 0.002227 11 H -0.001305 0.003119 0.000016 -0.029743 -0.001204 -0.000019 12 H 0.003877 -0.000047 -0.000144 -0.028147 0.000176 0.000025 13 C 5.056411 0.386243 0.386243 0.221243 0.258835 -0.080165 14 H 0.386243 0.471656 -0.020931 -0.031022 -0.029257 -0.000374 15 H 0.386243 -0.020931 0.471655 -0.031022 -0.029257 -0.000374 16 N 0.221243 -0.031022 -0.031022 6.853249 -0.037547 -0.001096 17 C 0.258835 -0.029257 -0.029257 -0.037547 4.680690 0.792321 18 N -0.080165 -0.000374 -0.000374 -0.001096 0.792321 6.682904 Mulliken charges: 1 1 C -0.208219 2 H 0.187521 3 H 0.183667 4 H 0.204461 5 C -0.194360 6 H 0.189832 7 H 0.185335 8 H 0.185335 9 C -0.208219 10 H 0.204460 11 H 0.183667 12 H 0.187521 13 C -0.088546 14 H 0.219514 15 H 0.219515 16 N -0.411144 17 C 0.354132 18 N -0.394474 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.367430 5 C 0.366142 9 C 0.367430 13 C 0.350483 16 N -0.411144 17 C 0.354132 18 N -0.394474 APT charges: 1 1 C 0.163488 2 H 0.059283 3 H 0.053179 4 H 0.072382 5 C 0.196354 6 H 0.057176 7 H 0.054112 8 H 0.054112 9 C 0.163489 10 H 0.072382 11 H 0.053179 12 H 0.059283 13 C 0.364633 14 H 0.057253 15 H 0.057253 16 N -0.362117 17 C -0.058236 18 N -0.117205 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.348332 5 C 0.361755 9 C 0.348332 13 C 0.479139 16 N -0.362117 17 C -0.058236 18 N -0.117205 Electronic spatial extent (au): = 802.2020 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.6749 Y= 1.0109 Z= 0.0000 Tot= 5.7642 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.9024 YY= -33.6705 ZZ= -34.6167 XY= 1.8541 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5059 YY= 2.7260 ZZ= 1.7798 XY= 1.8541 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -47.0476 YYY= 1.2373 ZZZ= 0.0000 XYY= -5.5354 XXY= 5.1575 XXZ= 0.0000 XZZ= -5.7464 YZZ= -0.9983 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -671.2153 YYYY= -189.5971 ZZZZ= -178.0660 XXXY= 9.8147 XXXZ= 0.0000 YYYX= 3.1015 YYYZ= 0.0001 ZZZX= 0.0000 ZZZY= -0.0001 XXYY= -126.8888 XXZZ= -134.7302 YYZZ= -55.9446 XXYZ= -0.0001 YYXZ= 0.0000 ZZXY= 0.0608 N-N= 3.159058329378D+02 E-N=-1.330070636250D+03 KE= 3.033943358093D+02 Exact polarizability: 70.476 -4.180 54.501 0.000 0.000 52.335 Approx polarizability: 102.547 -12.616 79.841 0.000 0.000 72.360 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 --- -2.6359 0.0002 0.0003 0.0006 7.1484 9.6838 Low frequencies --- 91.7743 154.0301 210.9303 Diagonal vibrational polarizability: 6.5996593 7.1875251 21.2237254 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 -- 91.7690 154.0300 210.9299 Red. masses -- 3.0513 5.3774 1.0735 Frc consts -- 0.0151 0.0752 0.0281 IR Inten -- 6.1555 8.5326 0.3910 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 0.01 -0.07 -0.19 -0.08 0.01 -0.02 0.01 -0.01 2 1 -0.08 -0.07 0.08 -0.29 0.04 0.01 -0.21 0.22 -0.17 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 6 0.00 0.00 0.12 0.05 0.13 0.00 0.00 0.00 0.03 6 1 0.00 0.00 0.10 -0.06 0.26 0.00 0.00 0.00 0.40 7 1 0.06 -0.09 0.19 0.15 0.14 0.00 0.17 0.26 -0.15 8 1 -0.06 0.09 0.19 0.15 0.14 0.00 -0.17 -0.26 -0.15 9 6 0.15 -0.01 -0.07 -0.19 -0.08 -0.01 0.02 -0.01 -0.01 10 1 0.10 -0.10 -0.24 -0.26 -0.21 -0.01 0.16 0.23 0.12 11 1 0.37 -0.01 -0.05 -0.10 -0.08 0.00 -0.28 -0.05 -0.01 12 1 0.08 0.07 0.08 -0.29 0.04 -0.01 0.21 -0.22 -0.17 13 6 0.00 0.00 -0.19 0.04 -0.17 0.00 0.00 0.00 -0.02 14 1 -0.04 0.16 -0.31 0.07 -0.16 0.00 0.02 -0.01 0.00 15 1 0.04 -0.16 -0.31 0.07 -0.16 0.00 -0.02 0.01 0.00 16 7 0.00 0.00 -0.05 -0.06 -0.06 0.00 0.00 0.00 -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 0.04 4 5 6 A A A Frequencies -- 283.9995 285.2887 327.7529 Red. masses -- 1.0428 1.0464 2.9798 Frc consts -- 0.0496 0.0502 0.1886 IR Inten -- 0.0880 0.0614 0.7253 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.01 0.02 -0.01 0.01 0.00 0.16 -0.08 2 1 0.15 -0.16 0.11 -0.21 0.25 -0.20 -0.03 0.19 -0.24 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 6 0.00 0.00 -0.02 0.01 -0.01 0.00 -0.16 -0.17 0.00 6 1 0.00 0.00 0.43 0.00 0.00 0.00 0.00 -0.35 0.00 7 1 0.18 0.35 -0.25 0.01 -0.01 0.00 -0.30 -0.18 0.00 8 1 -0.18 -0.35 -0.25 0.01 -0.01 0.00 -0.30 -0.18 0.00 9 6 -0.01 -0.01 -0.01 0.02 -0.01 -0.01 0.00 0.16 0.08 10 1 -0.11 -0.20 -0.14 -0.15 -0.31 -0.22 -0.02 0.12 0.10 11 1 0.24 0.01 0.00 0.43 0.02 0.00 0.09 0.29 -0.01 12 1 -0.15 0.16 0.11 -0.21 0.25 0.20 -0.03 0.19 0.24 13 6 0.00 0.00 0.04 -0.02 0.01 0.00 0.05 -0.06 0.00 14 1 -0.01 -0.04 0.06 -0.03 0.01 0.00 0.13 -0.04 0.00 15 1 0.01 0.04 0.06 -0.03 0.01 0.00 0.13 -0.04 0.00 16 7 0.00 0.00 -0.01 0.01 -0.01 0.00 -0.03 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 -- 352.1269 378.2232 416.7175 Red. masses -- 2.8548 2.6801 3.5578 Frc consts -- 0.2086 0.2259 0.3640 IR Inten -- 0.0357 0.0473 0.3634 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 0.04 0.02 -0.05 0.00 0.02 0.16 0.01 -0.01 2 1 0.31 -0.09 -0.10 -0.04 -0.02 0.09 0.27 -0.11 -0.16 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 6 0.00 0.00 0.16 0.00 0.00 -0.08 0.01 0.16 0.00 6 1 0.00 0.00 0.26 0.00 0.00 -0.18 -0.13 0.33 0.00 7 1 0.13 -0.02 0.18 -0.10 -0.01 -0.07 0.15 0.18 0.00 8 1 -0.13 0.02 0.18 0.10 0.01 -0.07 0.15 0.18 0.00 9 6 -0.19 -0.04 0.02 0.05 0.00 0.02 0.16 0.01 0.01 10 1 -0.28 -0.19 0.10 0.04 -0.01 -0.05 0.24 0.16 -0.13 11 1 -0.20 -0.06 0.03 0.13 0.01 0.02 0.22 0.03 0.00 12 1 -0.31 0.09 -0.10 0.04 0.02 0.09 0.27 -0.11 0.16 13 6 0.00 0.00 -0.13 0.00 0.00 0.10 -0.12 -0.11 0.00 14 1 0.12 0.09 -0.18 0.22 -0.38 0.41 -0.03 -0.10 0.00 15 1 -0.12 -0.09 -0.18 -0.22 0.38 0.41 -0.03 -0.10 0.00 16 7 0.00 0.00 0.03 0.00 0.00 0.01 -0.08 -0.02 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 -- 435.4701 442.9591 570.7262 Red. masses -- 2.6562 2.2902 4.0957 Frc consts -- 0.2968 0.2648 0.7860 IR Inten -- 0.9268 0.0323 1.7433 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 0.18 -0.03 0.15 0.09 -0.05 0.03 0.07 2 1 0.06 -0.08 0.30 -0.03 0.16 -0.01 -0.15 0.16 0.31 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 6 -0.17 0.02 0.00 0.00 0.00 -0.14 0.22 -0.15 0.00 6 1 -0.06 -0.11 0.00 0.00 0.00 -0.24 0.32 -0.26 0.00 7 1 -0.26 0.00 0.01 -0.20 0.14 -0.26 0.10 -0.16 0.00 8 1 -0.26 0.00 -0.01 0.20 -0.14 -0.26 0.10 -0.16 0.00 9 6 0.03 -0.05 -0.18 0.03 -0.15 0.09 -0.05 0.03 -0.07 10 1 0.04 -0.03 -0.38 0.04 -0.14 -0.04 -0.14 -0.13 0.09 11 1 0.08 -0.29 -0.01 0.05 -0.28 0.18 -0.17 -0.05 -0.02 12 1 0.06 -0.08 -0.30 0.03 -0.16 -0.01 -0.15 0.16 -0.31 13 6 0.06 0.06 0.00 0.00 0.00 -0.08 0.02 0.11 0.00 14 1 0.14 0.07 0.01 0.05 0.25 -0.25 0.11 0.11 0.02 15 1 0.14 0.07 -0.01 -0.05 -0.25 -0.25 0.11 0.11 -0.02 16 7 -0.05 0.15 0.00 0.00 0.00 0.15 0.19 0.09 0.00 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 -- 745.7358 895.3729 911.6749 Red. masses -- 4.2057 3.2326 2.6634 Frc consts -- 1.3780 1.5269 1.3043 IR Inten -- 0.2548 28.0441 19.5089 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.16 0.23 -0.05 0.01 0.05 -0.01 0.13 0.14 2 1 0.03 0.11 0.12 0.08 -0.16 -0.27 0.03 0.07 0.16 3 1 0.02 0.18 0.25 0.09 0.10 0.10 0.03 -0.07 -0.01 4 1 0.00 0.19 0.23 0.05 0.20 0.21 -0.02 0.11 0.21 5 6 0.13 -0.08 0.00 0.14 -0.13 0.00 0.00 0.00 -0.05 6 1 0.13 -0.08 0.00 -0.17 0.22 0.00 0.00 0.00 0.08 7 1 0.13 -0.09 0.00 0.32 -0.07 -0.03 0.23 -0.15 0.07 8 1 0.13 -0.09 0.00 0.32 -0.07 0.03 -0.23 0.15 0.07 9 6 -0.01 0.16 -0.23 -0.05 0.01 -0.05 0.01 -0.13 0.14 10 1 0.00 0.19 -0.23 0.05 0.20 -0.21 0.02 -0.11 0.21 11 1 0.02 0.18 -0.25 0.09 0.10 -0.10 -0.03 0.07 -0.01 12 1 0.03 0.11 -0.12 0.08 -0.16 0.27 -0.03 -0.07 0.16 13 6 -0.14 -0.27 0.00 0.06 0.25 0.00 0.00 0.00 -0.14 14 1 -0.22 -0.25 -0.03 0.00 0.19 0.04 -0.09 -0.46 0.17 15 1 -0.22 -0.25 0.03 0.00 0.19 -0.04 0.09 0.46 0.17 16 7 -0.03 -0.05 0.00 -0.23 -0.11 0.00 0.00 0.00 -0.21 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 -- 963.1958 990.3309 1008.2284 Red. masses -- 2.8952 2.9497 1.5834 Frc consts -- 1.5825 1.7045 0.9483 IR Inten -- 14.4381 20.3155 2.1674 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 -0.12 -0.04 -0.01 -0.02 0.02 0.06 0.02 2 1 0.06 -0.12 0.02 0.09 -0.16 -0.16 -0.03 0.12 0.28 3 1 0.09 -0.26 -0.30 0.10 -0.05 -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 6 0.18 -0.04 0.00 0.06 -0.02 0.00 0.00 0.00 -0.04 6 1 0.38 -0.26 0.00 0.18 -0.15 0.00 0.00 0.00 0.11 7 1 -0.11 -0.07 0.00 -0.09 -0.05 0.01 0.19 -0.13 0.06 8 1 -0.11 -0.07 0.00 -0.09 -0.05 -0.01 -0.19 0.13 0.06 9 6 -0.03 -0.02 0.12 -0.04 -0.01 0.02 -0.02 -0.06 0.02 10 1 0.03 0.10 -0.28 0.05 0.15 -0.21 0.06 0.09 0.05 11 1 0.09 -0.26 0.30 0.10 -0.05 0.06 0.06 0.18 -0.15 12 1 0.06 -0.12 -0.02 0.09 -0.16 0.16 0.03 -0.12 0.28 13 6 -0.17 -0.04 0.00 0.28 -0.16 0.00 0.00 0.00 0.16 14 1 -0.16 0.01 -0.03 0.46 -0.12 0.00 -0.12 0.45 -0.17 15 1 -0.16 0.01 0.03 0.46 -0.12 0.00 0.12 -0.45 -0.17 16 7 -0.10 0.22 0.00 -0.10 0.04 0.00 0.00 0.00 -0.09 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 -0.16 0.08 0.00 0.00 0.00 0.01 19 20 21 A A A Frequencies -- 1077.7295 1139.6121 1139.7457 Red. masses -- 1.1928 1.3165 1.3266 Frc consts -- 0.8163 1.0074 1.0154 IR Inten -- 0.0080 0.1503 1.0243 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.05 -0.04 0.08 0.03 -0.03 -0.03 -0.04 0.04 2 1 0.10 -0.11 0.09 -0.09 0.25 0.39 0.03 -0.12 -0.27 3 1 0.11 -0.26 -0.27 -0.17 -0.14 -0.13 0.07 0.17 0.19 4 1 0.00 0.12 0.36 -0.08 -0.26 -0.16 0.05 0.11 -0.04 5 6 0.00 0.00 0.08 0.00 0.00 0.02 0.04 0.11 0.00 6 1 0.00 0.00 -0.18 0.00 0.00 -0.04 0.45 -0.35 0.00 7 1 -0.30 0.23 -0.10 -0.07 0.05 -0.02 -0.36 -0.03 0.08 8 1 0.30 -0.23 -0.10 0.07 -0.05 -0.02 -0.36 -0.03 -0.08 9 6 0.04 -0.05 -0.04 -0.08 -0.03 -0.03 -0.03 -0.04 -0.04 10 1 0.00 -0.12 0.36 0.08 0.26 -0.16 0.05 0.11 0.04 11 1 -0.11 0.26 -0.27 0.16 0.14 -0.13 0.07 0.17 -0.19 12 1 -0.10 0.11 0.09 0.09 -0.25 0.38 0.03 -0.12 0.27 13 6 0.00 0.00 0.00 0.00 0.00 -0.07 0.00 0.05 0.00 14 1 0.00 0.01 0.00 0.28 -0.11 0.05 -0.13 0.01 0.01 15 1 0.00 -0.01 0.00 -0.28 0.11 0.05 -0.13 0.01 -0.01 16 7 0.00 0.00 0.00 0.00 0.00 0.05 0.03 -0.04 0.00 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 -- 1221.9531 1259.4151 1295.7282 Red. masses -- 1.2963 1.8140 1.9422 Frc consts -- 1.1404 1.6952 1.9212 IR Inten -- 0.0166 1.1205 0.3124 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 -0.04 -0.06 0.09 -0.03 -0.09 -0.05 0.01 2 1 0.06 -0.12 -0.02 0.17 -0.17 0.13 0.05 -0.23 -0.29 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 0.08 5 6 0.00 0.00 -0.10 -0.04 0.04 0.00 -0.07 -0.07 0.00 6 1 0.00 0.00 0.19 0.02 -0.04 0.00 -0.28 0.17 0.00 7 1 0.28 -0.24 0.08 -0.02 -0.01 0.03 0.26 0.08 -0.09 8 1 -0.28 0.24 0.08 -0.02 -0.01 -0.03 0.26 0.08 0.09 9 6 0.05 -0.01 -0.04 -0.06 0.09 0.03 -0.09 -0.05 -0.01 10 1 -0.01 -0.11 0.20 -0.06 0.09 -0.35 0.10 0.28 -0.08 11 1 -0.09 0.08 -0.11 0.16 -0.27 0.32 0.24 0.13 -0.12 12 1 -0.06 0.12 -0.02 0.17 -0.17 -0.13 0.05 -0.23 0.29 13 6 0.00 0.00 -0.01 0.05 0.04 0.00 -0.04 -0.03 0.00 14 1 0.48 0.06 0.02 -0.23 -0.06 0.02 0.03 0.04 -0.04 15 1 -0.48 -0.06 0.02 -0.23 -0.06 -0.02 0.03 0.04 0.04 16 7 0.00 0.00 0.08 0.11 -0.14 0.00 0.17 0.12 0.00 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 -- 1332.9485 1394.9852 1453.8502 Red. masses -- 1.4947 1.3785 1.1411 Frc consts -- 1.5647 1.5805 1.4211 IR Inten -- 3.3822 7.8162 8.3816 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.06 -0.01 0.01 -0.01 0.00 -0.05 -0.05 2 1 -0.03 0.01 -0.16 0.03 -0.04 0.07 -0.15 0.16 0.33 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 -0.02 0.01 0.08 0.13 0.20 0.33 5 6 0.00 0.00 0.07 -0.02 0.04 0.00 0.00 0.00 0.01 6 1 0.00 0.00 -0.23 0.15 -0.14 0.00 0.00 0.00 -0.04 7 1 -0.10 0.17 -0.06 0.06 -0.08 0.08 0.00 0.02 -0.01 8 1 0.10 -0.17 -0.06 0.06 -0.08 -0.08 0.00 -0.02 -0.01 9 6 0.01 0.01 0.06 -0.01 0.01 0.01 0.00 0.05 -0.05 10 1 -0.03 -0.05 -0.14 -0.02 0.01 -0.08 -0.13 -0.20 0.33 11 1 -0.01 -0.04 0.09 0.04 0.01 0.01 0.02 -0.33 0.23 12 1 0.03 -0.01 -0.16 0.03 -0.04 -0.07 0.15 -0.16 0.33 13 6 0.00 0.00 0.04 -0.15 0.01 0.00 0.00 0.00 0.00 14 1 0.56 0.20 -0.02 0.63 0.18 -0.01 0.03 0.02 0.00 15 1 -0.56 -0.20 -0.02 0.63 0.18 0.01 -0.03 -0.02 0.00 16 7 0.00 0.00 -0.16 0.02 -0.08 0.00 0.00 0.00 -0.04 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 -- 1454.6929 1475.4709 1484.5825 Red. masses -- 1.1439 1.0918 1.0426 Frc consts -- 1.4262 1.4005 1.3539 IR Inten -- 8.3497 2.7476 0.2261 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.04 0.01 0.00 0.01 0.02 -0.02 0.02 2 1 0.06 -0.06 -0.23 -0.01 0.02 -0.15 -0.21 0.25 -0.26 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 6 -0.07 0.04 0.00 0.01 -0.03 0.00 0.00 0.00 -0.03 6 1 0.28 -0.35 0.00 0.01 -0.02 0.00 0.00 0.00 0.38 7 1 0.42 -0.12 0.12 -0.07 0.21 -0.16 -0.24 -0.10 0.03 8 1 0.42 -0.12 -0.12 -0.07 0.21 0.16 0.24 0.10 0.03 9 6 0.00 0.02 -0.04 0.01 0.00 -0.01 -0.02 0.02 0.02 10 1 -0.06 -0.11 0.23 0.00 -0.01 -0.03 -0.12 -0.18 0.13 11 1 -0.02 -0.20 0.13 -0.11 -0.08 0.05 0.28 0.18 -0.09 12 1 0.06 -0.06 0.23 -0.01 0.02 0.15 0.21 -0.25 -0.26 13 6 0.01 0.00 0.00 -0.04 0.07 0.00 0.00 0.00 0.00 14 1 -0.05 -0.05 0.03 0.15 -0.46 0.38 0.01 0.00 0.00 15 1 -0.05 -0.05 -0.03 0.15 -0.46 -0.38 -0.01 0.00 0.00 16 7 -0.02 0.03 0.00 0.02 0.00 0.00 0.00 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 -- 1495.1929 1495.8959 1502.5380 Red. masses -- 1.0604 1.0398 1.1345 Frc consts -- 1.3967 1.3708 1.5090 IR Inten -- 3.4108 0.3096 2.5587 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.03 0.03 0.02 -0.01 0.00 -0.04 -0.04 2 1 -0.04 0.04 -0.03 0.11 -0.11 -0.21 -0.21 0.22 0.19 3 1 0.19 -0.17 -0.12 -0.41 0.09 0.08 -0.03 0.14 0.09 4 1 0.06 0.12 -0.26 -0.15 -0.27 0.33 0.17 0.26 0.22 5 6 0.04 0.02 0.00 0.00 0.00 0.01 -0.05 0.04 0.00 6 1 -0.26 0.33 0.00 0.00 0.00 -0.20 0.11 -0.15 0.00 7 1 -0.17 -0.35 0.24 0.13 0.05 -0.02 0.23 -0.20 0.17 8 1 -0.17 -0.35 -0.24 -0.13 -0.05 -0.02 0.23 -0.20 -0.17 9 6 -0.01 0.00 -0.03 -0.03 -0.02 -0.01 0.00 -0.04 0.04 10 1 0.06 0.12 0.26 0.15 0.27 0.33 0.17 0.26 -0.22 11 1 0.19 -0.17 0.12 0.41 -0.09 0.08 -0.03 0.14 -0.09 12 1 -0.04 0.04 0.03 -0.11 0.11 -0.21 -0.21 0.22 -0.19 13 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.02 0.03 0.00 14 1 0.05 -0.12 0.09 0.02 0.01 0.00 -0.06 -0.18 0.13 15 1 0.05 -0.12 -0.09 -0.02 -0.01 0.00 -0.06 -0.18 -0.13 16 7 0.00 0.01 0.00 0.00 0.00 -0.01 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 34 35 36 A A A Frequencies -- 1519.0021 1520.3410 1532.5350 Red. masses -- 1.0526 1.0568 1.0569 Frc consts -- 1.4310 1.4393 1.4625 IR Inten -- 34.4789 46.6844 60.7331 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.01 -0.02 0.00 -0.02 -0.01 -0.01 0.02 2 1 0.17 -0.19 0.10 0.20 -0.24 0.33 -0.14 0.15 0.16 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 6 0.00 0.00 -0.03 0.00 0.00 0.00 -0.01 -0.02 0.00 6 1 0.00 0.00 0.55 0.04 -0.05 0.00 0.15 -0.18 0.00 7 1 -0.39 -0.12 0.04 0.06 -0.02 0.02 0.01 0.28 -0.20 8 1 0.39 0.12 0.04 0.06 -0.02 -0.02 0.01 0.28 0.20 9 6 0.00 -0.02 -0.01 -0.02 0.00 0.02 -0.01 -0.01 -0.02 10 1 0.12 0.20 0.02 -0.11 -0.18 0.15 0.14 0.25 0.27 11 1 -0.04 -0.17 0.11 0.31 0.24 -0.13 0.30 -0.13 0.11 12 1 -0.17 0.19 0.10 0.20 -0.24 -0.33 -0.14 0.15 -0.16 13 6 0.00 0.00 0.01 0.00 0.02 0.00 0.01 0.00 0.00 14 1 0.06 0.02 0.00 -0.01 -0.18 0.13 0.00 0.06 -0.04 15 1 -0.06 -0.02 0.00 -0.01 -0.18 -0.13 0.00 0.06 0.04 16 7 0.00 0.00 -0.04 -0.03 0.03 0.00 -0.03 -0.04 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 37 38 39 A A A Frequencies -- 2384.6116 3086.9306 3089.1691 Red. masses -- 12.6092 1.0421 1.0427 Frc consts -- 42.2449 5.8510 5.8629 IR Inten -- 7.6471 0.7138 0.0941 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 2 1 0.00 0.00 0.00 -0.04 -0.04 0.00 0.17 0.15 -0.01 3 1 0.00 0.00 0.00 0.00 0.03 -0.05 0.02 -0.16 0.21 4 1 0.00 0.00 0.00 0.04 -0.02 0.00 -0.19 0.11 0.00 5 6 0.00 0.00 0.00 -0.03 0.02 0.00 0.02 -0.01 0.00 6 1 0.00 0.00 0.00 0.30 0.28 0.00 -0.20 -0.18 0.00 7 1 0.00 0.00 0.00 0.01 -0.26 -0.38 -0.01 0.15 0.23 8 1 0.00 0.00 0.00 0.01 -0.26 0.38 -0.01 0.15 -0.23 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 10 1 0.00 0.00 0.00 0.04 -0.02 0.00 -0.19 0.11 0.00 11 1 0.00 0.00 0.00 0.00 0.03 0.05 0.02 -0.16 -0.21 12 1 0.00 0.00 0.00 -0.04 -0.04 0.00 0.18 0.15 0.01 13 6 -0.09 0.05 0.00 0.01 -0.04 0.00 0.01 -0.04 0.00 14 1 -0.04 0.04 -0.01 -0.05 0.25 0.37 -0.05 0.26 0.39 15 1 -0.04 0.04 0.01 -0.05 0.25 -0.37 -0.05 0.26 -0.39 16 7 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.71 -0.37 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 -- 3089.7143 3096.2341 3144.3578 Red. masses -- 1.0302 1.0360 1.1090 Frc consts -- 5.7942 5.8514 6.4601 IR Inten -- 0.4446 0.3141 2.1409 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.03 0.00 0.01 0.02 0.00 0.00 0.00 2 1 0.31 0.26 -0.01 -0.24 -0.20 0.01 0.01 0.01 0.00 3 1 0.03 -0.26 0.34 -0.02 0.21 -0.28 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 6 0.00 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 -0.18 -0.17 0.00 0.00 0.00 0.00 7 1 0.00 -0.01 -0.01 -0.01 0.15 0.23 0.00 -0.02 -0.02 8 1 0.00 0.01 -0.01 -0.01 0.15 -0.23 0.00 0.02 -0.02 9 6 0.00 0.02 -0.03 0.00 0.01 -0.02 0.00 0.00 0.00 10 1 0.34 -0.19 -0.01 0.28 -0.16 0.00 0.01 -0.01 0.00 11 1 -0.03 0.26 0.34 -0.02 0.21 0.28 0.00 -0.01 -0.01 12 1 -0.31 -0.26 -0.01 -0.24 -0.20 -0.01 -0.01 -0.01 0.00 13 6 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 -0.10 14 1 0.00 0.00 -0.01 -0.03 0.15 0.22 -0.08 0.40 0.57 15 1 0.00 0.01 -0.01 -0.03 0.15 -0.22 0.08 -0.40 0.57 16 7 0.00 0.00 0.00 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 43 44 45 A A A Frequencies -- 3188.8621 3191.8100 3192.3738 Red. masses -- 1.1093 1.1099 1.1092 Frc consts -- 6.6464 6.6618 6.6601 IR Inten -- 0.0073 0.0753 0.1565 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.02 0.01 0.04 -0.03 0.01 0.05 -0.03 2 1 0.16 0.13 0.00 -0.25 -0.21 0.01 -0.28 -0.23 0.01 3 1 -0.02 0.17 -0.23 0.03 -0.24 0.32 0.03 -0.27 0.37 4 1 -0.10 0.05 0.00 0.10 -0.05 0.00 0.11 -0.05 0.00 5 6 0.00 0.00 -0.08 -0.03 -0.05 0.00 0.00 0.00 -0.05 6 1 0.00 0.00 -0.01 0.41 0.38 0.00 0.00 0.00 -0.01 7 1 -0.02 0.34 0.49 -0.01 0.13 0.21 -0.01 0.21 0.30 8 1 0.02 -0.34 0.49 -0.01 0.14 -0.21 0.01 -0.21 0.30 9 6 0.00 0.03 0.02 0.01 0.04 0.03 -0.01 -0.05 -0.03 10 1 0.10 -0.05 0.00 0.10 -0.05 0.00 -0.11 0.05 0.00 11 1 0.02 -0.17 -0.23 0.03 -0.24 -0.32 -0.03 0.27 0.37 12 1 -0.16 -0.13 0.00 -0.26 -0.21 -0.01 0.28 0.23 0.01 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.02 0.03 15 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 -0.02 0.03 16 7 0.00 0.00 0.00 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 46 47 48 A A A Frequencies -- 3196.0771 3197.2931 3201.2398 Red. masses -- 1.1088 1.1099 1.1093 Frc consts -- 6.6732 6.6849 6.6976 IR Inten -- 0.0378 0.0017 0.3453 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.03 -0.07 0.01 -0.01 -0.07 0.00 0.00 2 1 0.14 0.11 0.00 0.30 0.26 -0.02 0.34 0.29 -0.02 3 1 -0.02 0.22 -0.30 0.00 -0.08 0.11 -0.01 -0.03 0.04 4 1 -0.23 0.12 0.00 0.49 -0.28 0.01 0.45 -0.26 0.01 5 6 -0.04 -0.06 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 6 1 0.44 0.40 0.00 0.00 0.00 0.00 0.13 0.12 0.00 7 1 -0.01 0.15 0.23 0.00 0.02 0.02 0.00 0.04 0.06 8 1 -0.01 0.15 -0.23 0.00 -0.02 0.02 0.00 0.04 -0.06 9 6 0.01 -0.04 -0.03 0.07 -0.01 -0.01 -0.07 0.00 0.00 10 1 -0.23 0.12 0.00 -0.49 0.28 0.01 0.45 -0.26 -0.01 11 1 -0.02 0.22 0.30 0.00 0.08 0.11 -0.01 -0.03 -0.04 12 1 0.14 0.11 0.00 -0.30 -0.26 -0.02 0.34 0.29 0.02 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.01 0.01 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 7 0.00 0.00 0.00 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 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 7 and mass 14.00307 Atom 17 has atomic number 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 -- 403.152021027.503351037.39352 X 1.00000 -0.00313 0.00000 Y 0.00313 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21484 0.08430 0.08349 Rotational constants (GHZ): 4.47658 1.75643 1.73969 Zero-point vibrational energy 426584.9 (Joules/Mol) 101.95623 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 132.03 221.61 303.48 408.61 410.47 (Kelvin) 471.56 506.63 544.18 599.56 626.54 637.32 821.15 1072.95 1288.24 1311.70 1385.82 1424.86 1450.61 1550.61 1639.65 1639.84 1758.12 1812.02 1864.26 1917.81 2007.07 2091.76 2092.98 2122.87 2135.98 2151.25 2152.26 2161.81 2185.50 2187.43 2204.97 3430.92 4441.40 4444.62 4445.40 4454.78 4524.02 4588.06 4592.30 4593.11 4598.44 4600.19 4605.86 Zero-point correction= 0.162478 (Hartree/Particle) Thermal correction to Energy= 0.170710 Thermal correction to Enthalpy= 0.171654 Thermal correction to Gibbs Free Energy= 0.130632 Sum of electronic and zero-point Energies= -306.231286 Sum of electronic and thermal Energies= -306.223054 Sum of electronic and thermal Enthalpies= -306.222110 Sum of electronic and thermal Free Energies= -306.263132 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.122 30.278 86.339 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.691 Rotational 0.889 2.981 27.554 Vibrational 105.345 24.316 19.094 Vibration 1 0.602 1.955 3.622 Vibration 2 0.620 1.898 2.622 Vibration 3 0.643 1.824 2.036 Vibration 4 0.682 1.703 1.509 Vibration 5 0.683 1.701 1.502 Vibration 6 0.711 1.620 1.271 Vibration 7 0.729 1.571 1.157 Vibration 8 0.749 1.517 1.046 Vibration 9 0.780 1.434 0.903 Vibration 10 0.796 1.393 0.841 Vibration 11 0.803 1.376 0.817 Vibration 12 0.927 1.095 0.503 Q Log10(Q) Ln(Q) Total Bot 0.819621D-60 -60.086387 -138.354019 Total V=0 0.444594D+15 14.647963 33.728181 Vib (Bot) 0.900854D-73 -73.045346 -168.193124 Vib (Bot) 1 0.223977D+01 0.350203 0.806372 Vib (Bot) 2 0.131488D+01 0.118885 0.273742 Vib (Bot) 3 0.941271D+00 -0.026285 -0.060525 Vib (Bot) 4 0.675543D+00 -0.170347 -0.392238 Vib (Bot) 5 0.672026D+00 -0.172614 -0.397458 Vib (Bot) 6 0.570869D+00 -0.243464 -0.560596 Vib (Bot) 7 0.523233D+00 -0.281305 -0.647728 Vib (Bot) 8 0.478632D+00 -0.319998 -0.736822 Vib (Bot) 9 0.422418D+00 -0.374258 -0.861760 Vib (Bot) 10 0.398403D+00 -0.399677 -0.920291 Vib (Bot) 11 0.389344D+00 -0.409667 -0.943293 Vib (Bot) 12 0.269472D+00 -0.569486 -1.311289 Vib (V=0) 0.488657D+02 1.689004 3.889076 Vib (V=0) 1 0.279490D+01 0.446366 1.027795 Vib (V=0) 2 0.190673D+01 0.280290 0.645391 Vib (V=0) 3 0.156583D+01 0.194744 0.448415 Vib (V=0) 4 0.134045D+01 0.127251 0.293006 Vib (V=0) 5 0.133763D+01 0.126335 0.290897 Vib (V=0) 6 0.125887D+01 0.099983 0.230218 Vib (V=0) 7 0.122372D+01 0.087683 0.201897 Vib (V=0) 8 0.119216D+01 0.076335 0.175769 Vib (V=0) 9 0.115455D+01 0.062413 0.143711 Vib (V=0) 10 0.113932D+01 0.056644 0.130428 Vib (V=0) 11 0.113371D+01 0.054502 0.125495 Vib (V=0) 12 0.106799D+01 0.028568 0.065781 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.387717D+08 7.588515 17.473201 Rotational 0.234663D+06 5.370444 12.365905 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000562 0.000000425 -0.000000187 2 1 -0.000000256 -0.000000317 -0.000000045 3 1 -0.000000135 -0.000000069 -0.000000044 4 1 -0.000000899 -0.000000110 0.000000026 5 6 0.000001209 0.000000286 0.000000069 6 1 -0.000000188 -0.000000602 -0.000000032 7 1 0.000000549 -0.000000663 0.000000335 8 1 0.000000453 -0.000000672 -0.000000392 9 6 -0.000000426 -0.000000038 0.000000219 10 1 -0.000000622 0.000000050 -0.000000090 11 1 -0.000000159 -0.000000126 0.000000100 12 1 -0.000000629 -0.000000053 -0.000000025 13 6 0.000000565 0.000000238 -0.000000377 14 1 0.000000687 0.000000305 0.000000150 15 1 0.000000586 0.000000345 0.000000035 16 7 -0.000000290 -0.000000361 0.000000048 17 6 -0.000000943 -0.000000469 0.000000347 18 7 0.000001058 0.000001831 -0.000000137 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001831 RMS 0.000000504 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 --- 0.00103 0.00236 0.00322 0.00331 0.00613 Eigenvalues --- 0.01020 0.01211 0.01567 0.01714 0.02434 Eigenvalues --- 0.02927 0.05335 0.06356 0.06418 0.06552 Eigenvalues --- 0.06725 0.06891 0.07502 0.08051 0.08654 Eigenvalues --- 0.10275 0.10833 0.11018 0.11029 0.11911 Eigenvalues --- 0.12747 0.12767 0.15817 0.18586 0.19352 Eigenvalues --- 0.19883 0.22990 0.39729 0.42182 0.42482 Eigenvalues --- 0.55542 0.62376 0.65423 0.65718 0.76039 Eigenvalues --- 0.77869 0.83236 0.87284 0.90316 0.91541 Eigenvalues --- 0.93382 0.93990 2.74567 Angle between quadratic step and forces= 76.53 degrees. Linear search not attempted -- first point. TrRot= 0.000003 -0.000004 0.000000 0.000001 0.000000 0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.10737 0.00000 0.00000 -0.00002 -0.00001 1.10736 Y1 -1.67603 0.00000 0.00000 0.00001 0.00001 -1.67601 Z1 2.33839 0.00000 0.00000 0.00000 0.00000 2.33839 X2 2.67898 0.00000 0.00000 -0.00003 -0.00002 2.67896 Y2 -3.00612 0.00000 0.00000 0.00000 0.00000 -3.00612 Z2 2.29817 0.00000 0.00000 0.00000 0.00000 2.29818 X3 1.24038 0.00000 0.00000 -0.00001 -0.00001 1.24038 Y3 -0.47295 0.00000 0.00000 0.00001 0.00001 -0.47294 Z3 4.00610 0.00000 0.00000 0.00000 0.00000 4.00610 X4 -0.68475 0.00000 0.00000 -0.00003 -0.00002 -0.68476 Y4 -2.69014 0.00000 0.00000 0.00003 0.00002 -2.69012 Z4 2.33085 0.00000 0.00000 0.00000 0.00000 2.33085 X5 3.73185 0.00000 0.00000 0.00001 0.00001 3.73187 Y5 1.39711 0.00000 0.00000 -0.00001 0.00000 1.39711 Z5 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 X6 5.27528 0.00000 0.00000 0.00000 0.00000 5.27528 Y6 0.03390 0.00000 0.00000 -0.00002 -0.00002 0.03389 Z6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X7 3.83020 0.00000 0.00000 0.00003 0.00002 3.83023 Y7 2.57011 0.00000 0.00000 -0.00001 -0.00001 2.57011 Z7 -1.69119 0.00000 0.00000 0.00000 0.00000 -1.69119 X8 3.83020 0.00000 0.00000 0.00002 0.00002 3.83022 Y8 2.57010 0.00000 0.00000 -0.00001 0.00000 2.57009 Z8 1.69122 0.00000 0.00000 0.00000 0.00000 1.69121 X9 1.10738 0.00000 0.00000 -0.00002 -0.00001 1.10737 Y9 -1.67601 0.00000 0.00000 0.00001 0.00001 -1.67600 Z9 -2.33840 0.00000 0.00000 0.00000 0.00000 -2.33840 X10 -0.68474 0.00000 0.00000 -0.00003 -0.00002 -0.68476 Y10 -2.69013 0.00000 0.00000 0.00003 0.00002 -2.69011 Z10 -2.33088 0.00000 0.00000 0.00000 0.00000 -2.33088 X11 1.24039 0.00000 0.00000 -0.00001 -0.00001 1.24038 Y11 -0.47292 0.00000 0.00000 0.00001 0.00001 -0.47291 Z11 -4.00611 0.00000 0.00000 0.00000 0.00000 -4.00610 X12 2.67898 0.00000 0.00000 -0.00003 -0.00002 2.67896 Y12 -3.00610 0.00000 0.00000 0.00000 0.00000 -3.00610 Z12 -2.29819 0.00000 0.00000 0.00000 0.00000 -2.29820 X13 -0.88511 0.00000 0.00000 0.00000 0.00000 -0.88511 Y13 1.89314 0.00000 0.00000 0.00001 0.00001 1.89315 Z13 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 X14 -0.66881 0.00000 0.00000 0.00000 0.00000 -0.66881 Y14 3.07749 0.00000 0.00000 0.00001 0.00001 3.07750 Z14 -1.67953 0.00000 0.00000 0.00000 0.00000 -1.67953 X15 -0.66881 0.00000 0.00000 0.00000 0.00000 -0.66881 Y15 3.07748 0.00000 0.00000 0.00001 0.00001 3.07748 Z15 1.67955 0.00000 0.00000 0.00000 0.00000 1.67955 X16 1.26026 0.00000 0.00000 0.00000 0.00000 1.26026 Y16 -0.03494 0.00000 0.00000 0.00001 0.00001 -0.03493 Z16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X17 -3.35767 0.00000 0.00000 0.00001 0.00001 -3.35766 Y17 0.66950 0.00000 0.00000 -0.00001 -0.00002 0.66947 Z17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X18 -5.30172 0.00000 0.00000 0.00003 0.00004 -5.30168 Y18 -0.34178 0.00000 0.00000 -0.00005 -0.00007 -0.34185 Z18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000071 0.001800 YES RMS Displacement 0.000015 0.001200 YES Predicted change in Energy=-3.072682D-11 Optimization completed. -- Stationary point found. 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BY NOT DOING THAT IT HAS DONE MUCH GREATER THINGS. -- RALPH WALDO EMERSON Job cpu time: 0 days 0 hours 26 minutes 25.7 seconds. File lengths (MBytes): RWF= 52 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 5 21:37:21 2014.