Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/66364/Gau-26825.inp -scrdir=/home/scan-user-1/run/66364/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 26826. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 20-Nov-2012 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2963861.cx1b/rwf ----------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity ----------------------------------------- 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=-5/1,2,3; 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; ----------------------- (NMe3CH2CN)+ freq ecm10 ----------------------- Charge = 1 Multiplicity = 1 Symbolic Z-Matrix: C 0.58576 -0.88684 1.23746 H 0.65849 -0.25028 2.11985 H -0.36339 -1.42203 1.23459 H 1.4163 -1.59196 1.21505 C 0.58561 -0.8869 -1.23741 C 1.975 0.73896 -0.0001 H 0.65826 -0.2504 -2.11984 H 1.41613 -1.59204 -1.21504 H -0.36356 -1.42207 -1.23441 H 2.79161 0.01739 -0.00014 H 2.02713 1.35973 -0.89503 H 2.02724 1.35977 0.8948 C -0.46835 1.00218 0.00004 H -0.35391 1.62888 -0.88877 H -0.35389 1.62883 0.88888 N 0.66692 -0.01859 0. C -1.77675 0.35461 0.00003 N -2.80521 -0.1811 -0.00001 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 0.585756 -0.886838 1.237463 2 1 0 0.658486 -0.250284 2.119849 3 1 0 -0.363390 -1.422033 1.234585 4 1 0 1.416302 -1.591956 1.215048 5 6 0 0.585605 -0.886900 -1.237409 6 6 0 1.974998 0.738957 -0.000098 7 1 0 0.658261 -0.250395 -2.119837 8 1 0 1.416132 -1.592042 -1.215044 9 1 0 -0.363557 -1.422066 -1.234405 10 1 0 2.791612 0.017392 -0.000137 11 1 0 2.027127 1.359733 -0.895029 12 1 0 2.027242 1.359765 0.894804 13 6 0 -0.468348 1.002176 0.000037 14 1 0 -0.353905 1.628878 -0.888770 15 1 0 -0.353893 1.628832 0.888875 16 7 0 0.666923 -0.018587 0.000000 17 6 0 -1.776746 0.354605 0.000030 18 7 0 -2.805211 -0.181102 -0.000010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090457 0.000000 3 H 1.089642 1.789111 0.000000 4 H 1.089725 1.786906 1.787892 0.000000 5 C 2.474872 3.417861 2.701428 2.683600 0.000000 6 C 2.470781 2.684395 3.415022 2.687355 2.470782 7 H 3.417862 4.239686 3.697114 3.673673 1.090457 8 H 2.683585 3.673670 3.032538 2.430092 1.089725 9 H 2.701443 3.697116 2.468990 3.032586 1.089642 10 H 2.686091 3.019307 3.681103 2.440933 2.686085 11 H 3.416453 3.681687 4.241232 3.679402 2.691202 12 H 2.691193 2.442639 3.683609 3.031247 3.416453 13 C 2.492134 2.707769 2.722483 3.428947 2.492127 14 H 3.425297 3.688899 3.717094 4.234791 2.708019 15 H 2.707960 2.463998 3.070404 3.689642 3.425295 16 N 1.513857 2.132490 2.134340 2.124477 1.513856 17 C 2.941740 3.284795 2.584210 3.932038 2.941648 18 N 3.678051 4.061500 3.004434 4.613897 3.677899 6 7 8 9 10 6 C 0.000000 7 H 2.684382 0.000000 8 H 2.687374 1.786907 0.000000 9 H 3.415022 1.789110 1.787893 0.000000 10 H 1.089731 3.019275 2.440947 3.681107 0.000000 11 H 1.090404 2.442634 3.031287 3.683606 1.785259 12 H 1.090404 3.681682 3.679413 4.241230 1.785258 13 C 2.457483 2.707775 3.428944 2.722458 3.405457 14 H 2.646788 2.464076 3.689690 3.070475 3.644288 15 H 2.646863 3.688943 4.234796 3.717040 3.644349 16 N 1.511600 2.132491 2.124478 2.134338 2.124994 17 C 3.771380 3.284680 3.931960 2.584085 4.580787 18 N 4.867947 4.061294 4.613762 3.004230 5.600342 11 12 13 14 15 11 H 0.000000 12 H 1.789833 0.000000 13 C 2.675142 2.675154 0.000000 14 H 2.396204 2.987209 1.093540 0.000000 15 H 2.987304 2.396296 1.093540 1.777645 0.000000 16 N 2.133307 2.133306 1.526695 2.132169 2.132171 17 C 4.034955 4.035008 1.459881 2.106707 2.106706 18 N 5.150410 5.150492 2.619365 3.174086 3.174104 16 17 18 16 N 0.000000 17 C 2.472001 0.000000 18 N 3.475935 1.159622 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 0.585756 -0.886838 1.237463 2 1 0 0.658486 -0.250284 2.119849 3 1 0 -0.363390 -1.422033 1.234585 4 1 0 1.416302 -1.591956 1.215048 5 6 0 0.585605 -0.886900 -1.237409 6 6 0 1.974998 0.738957 -0.000098 7 1 0 0.658261 -0.250395 -2.119837 8 1 0 1.416132 -1.592042 -1.215044 9 1 0 -0.363557 -1.422066 -1.234405 10 1 0 2.791612 0.017392 -0.000137 11 1 0 2.027127 1.359733 -0.895029 12 1 0 2.027242 1.359765 0.894804 13 6 0 -0.468348 1.002176 0.000037 14 1 0 -0.353905 1.628878 -0.888770 15 1 0 -0.353893 1.628832 0.888875 16 7 0 0.666923 -0.018587 0.000000 17 6 0 -1.776746 0.354605 0.000030 18 7 0 -2.805211 -0.181102 -0.000010 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4764099 1.7566030 1.7398259 Standard basis: 6-31G(d,p) (6D, 7F) There are 160 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.9059394631 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 160 RedAO= T NBF= 160 NBsUse= 160 1.00D-06 NBFU= 160 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess 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 of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=85286740. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -306.393770617 A.U. after 14 cycles Convg = 0.2964D-08 -V/T = 2.0099 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 doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83778874. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5. 54 vectors produced by pass 0 Test12= 6.30D-15 1.75D-09 XBig12= 5.27D+01 3.82D+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= 2.24D+01 1.70D+00. 54 vectors produced by pass 2 Test12= 6.30D-15 1.75D-09 XBig12= 3.05D-01 7.33D-02. 54 vectors produced by pass 3 Test12= 6.30D-15 1.75D-09 XBig12= 4.91D-04 2.85D-03. 54 vectors produced by pass 4 Test12= 6.30D-15 1.75D-09 XBig12= 6.09D-07 1.45D-04. 23 vectors produced by pass 5 Test12= 6.30D-15 1.75D-09 XBig12= 6.00D-10 5.09D-06. 3 vectors produced by pass 6 Test12= 6.30D-15 1.75D-09 XBig12= 4.85D-13 1.59D-07. 1 vectors produced by pass 7 Test12= 6.30D-15 1.75D-09 XBig12= 2.87D-16 2.96D-09. Inverted reduced A of dimension 297 with in-core refinement. Isotropic polarizability for W= 0.000000 59.11 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** 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 -14.51517 -10.47141 -10.42987 -10.42454 Alpha occ. eigenvalues -- -10.42453 -10.40309 -1.21465 -1.07878 -0.97238 Alpha occ. eigenvalues -- -0.94003 -0.93738 -0.83531 -0.74398 -0.72367 Alpha occ. eigenvalues -- -0.71778 -0.66919 -0.65227 -0.61721 -0.60852 Alpha occ. eigenvalues -- -0.60031 -0.59333 -0.59178 -0.59113 -0.52556 Alpha occ. eigenvalues -- -0.50893 -0.50049 Alpha virt. eigenvalues -- -0.18186 -0.14118 -0.12385 -0.08296 -0.07805 Alpha virt. eigenvalues -- -0.07104 -0.06115 -0.04152 -0.03686 -0.03555 Alpha virt. eigenvalues -- -0.02102 -0.02014 -0.01678 0.00423 0.01268 Alpha virt. eigenvalues -- 0.02377 0.03356 0.03899 0.17195 0.27892 Alpha virt. eigenvalues -- 0.27961 0.28841 0.29387 0.34993 0.36060 Alpha virt. eigenvalues -- 0.39376 0.41901 0.44262 0.47135 0.49025 Alpha virt. eigenvalues -- 0.51998 0.52649 0.54759 0.57845 0.58817 Alpha virt. eigenvalues -- 0.60934 0.61924 0.63659 0.64210 0.66890 Alpha virt. eigenvalues -- 0.68190 0.68248 0.69542 0.71480 0.72659 Alpha virt. eigenvalues -- 0.73279 0.74517 0.77622 0.77833 0.80153 Alpha virt. eigenvalues -- 0.81863 0.82386 0.99762 1.02749 1.09783 Alpha virt. eigenvalues -- 1.24653 1.25277 1.26099 1.26316 1.29063 Alpha virt. eigenvalues -- 1.30700 1.34488 1.37108 1.45163 1.52364 Alpha virt. eigenvalues -- 1.55013 1.59994 1.60939 1.61376 1.63373 Alpha virt. eigenvalues -- 1.65744 1.66724 1.68688 1.68972 1.76401 Alpha virt. eigenvalues -- 1.77197 1.81554 1.82012 1.82649 1.83819 Alpha virt. eigenvalues -- 1.86021 1.86798 1.89071 1.89083 1.90518 Alpha virt. eigenvalues -- 1.90862 1.92023 1.94658 1.97158 2.07532 Alpha virt. eigenvalues -- 2.10267 2.11237 2.16841 2.20411 2.21354 Alpha virt. eigenvalues -- 2.31451 2.38769 2.40795 2.43288 2.43650 Alpha virt. eigenvalues -- 2.45538 2.46552 2.47907 2.49435 2.53349 Alpha virt. eigenvalues -- 2.61609 2.65560 2.67035 2.67459 2.71163 Alpha virt. eigenvalues -- 2.71224 2.73171 2.76826 2.80021 2.94401 Alpha virt. eigenvalues -- 2.99813 3.03127 3.03360 3.15003 3.19419 Alpha virt. eigenvalues -- 3.20228 3.21968 3.22347 3.23267 3.29887 Alpha virt. eigenvalues -- 3.31091 3.90466 3.97324 4.09722 4.30695 Alpha virt. eigenvalues -- 4.32291 4.33553 4.54450 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.953217 0.388592 0.387877 0.389956 -0.044231 -0.043498 2 H 0.388592 0.497775 -0.021625 -0.022788 0.003664 -0.002731 3 H 0.387877 -0.021625 0.469103 -0.020523 -0.002671 0.003513 4 H 0.389956 -0.022788 -0.020523 0.490843 -0.003300 -0.002936 5 C -0.044231 0.003664 -0.002671 -0.003300 4.953224 -0.043499 6 C -0.043498 -0.002731 0.003513 -0.002936 -0.043499 4.926270 7 H 0.003664 -0.000188 0.000028 0.000031 0.388592 -0.002731 8 H -0.003300 0.000031 -0.000364 0.003292 0.389955 -0.002936 9 H -0.002670 0.000028 0.002647 -0.000364 0.387875 0.003513 10 H -0.003004 -0.000381 -0.000007 0.002962 -0.003004 0.391930 11 H 0.003737 0.000012 -0.000174 0.000031 -0.002939 0.389357 12 H -0.002939 0.003113 0.000025 -0.000403 0.003737 0.389357 13 C -0.042361 -0.001310 -0.006132 0.003879 -0.042363 -0.045861 14 H 0.003575 0.000015 0.000104 -0.000144 -0.002909 -0.002243 15 H -0.002909 0.003115 -0.000258 -0.000047 0.003575 -0.002243 16 N 0.229802 -0.029749 -0.027975 -0.028178 0.229803 0.234955 17 C -0.005732 -0.001196 0.009708 0.000176 -0.005733 0.004179 18 N -0.001592 -0.000019 0.002236 0.000025 -0.001593 -0.000043 7 8 9 10 11 12 1 C 0.003664 -0.003300 -0.002670 -0.003004 0.003737 -0.002939 2 H -0.000188 0.000031 0.000028 -0.000381 0.000012 0.003113 3 H 0.000028 -0.000364 0.002647 -0.000007 -0.000174 0.000025 4 H 0.000031 0.003292 -0.000364 0.002962 0.000031 -0.000403 5 C 0.388592 0.389955 0.387875 -0.003004 -0.002939 0.003737 6 C -0.002731 -0.002936 0.003513 0.391930 0.389357 0.389357 7 H 0.497774 -0.022788 -0.021625 -0.000381 0.003113 0.000012 8 H -0.022788 0.490845 -0.020523 0.002962 -0.000403 0.000031 9 H -0.021625 -0.020523 0.469100 -0.000007 0.000025 -0.000174 10 H -0.000381 0.002962 -0.000007 0.488258 -0.022243 -0.022244 11 H 0.003113 -0.000403 0.000025 -0.022243 0.495975 -0.023102 12 H 0.000012 0.000031 -0.000174 -0.022244 -0.023102 0.495976 13 C -0.001309 0.003879 -0.006133 0.003615 -0.003098 -0.003097 14 H 0.003114 -0.000047 -0.000258 -0.000018 0.003451 -0.000470 15 H 0.000015 -0.000144 0.000104 -0.000018 -0.000470 0.003450 16 N -0.029749 -0.028178 -0.027976 -0.028050 -0.028725 -0.028725 17 C -0.001197 0.000176 0.009710 -0.000215 0.000126 0.000126 18 N -0.000019 0.000025 0.002238 0.000000 0.000001 0.000001 13 14 15 16 17 18 1 C -0.042361 0.003575 -0.002909 0.229802 -0.005732 -0.001592 2 H -0.001310 0.000015 0.003115 -0.029749 -0.001196 -0.000019 3 H -0.006132 0.000104 -0.000258 -0.027975 0.009708 0.002236 4 H 0.003879 -0.000144 -0.000047 -0.028178 0.000176 0.000025 5 C -0.042363 -0.002909 0.003575 0.229803 -0.005733 -0.001593 6 C -0.045861 -0.002243 -0.002243 0.234955 0.004179 -0.000043 7 H -0.001309 0.003114 0.000015 -0.029749 -0.001197 -0.000019 8 H 0.003879 -0.000047 -0.000144 -0.028178 0.000176 0.000025 9 H -0.006133 -0.000258 0.000104 -0.027976 0.009710 0.002238 10 H 0.003615 -0.000018 -0.000018 -0.028050 -0.000215 0.000000 11 H -0.003098 0.003451 -0.000470 -0.028725 0.000126 0.000001 12 H -0.003097 -0.000470 0.003450 -0.028725 0.000126 0.000001 13 C 5.056548 0.386203 0.386199 0.221361 0.258897 -0.080155 14 H 0.386203 0.471596 -0.020923 -0.030996 -0.029239 -0.000371 15 H 0.386199 -0.020923 0.471597 -0.030995 -0.029236 -0.000371 16 N 0.221361 -0.030996 -0.030995 6.853183 -0.037606 -0.001103 17 C 0.258897 -0.029239 -0.029236 -0.037606 4.680683 0.792181 18 N -0.080155 -0.000371 -0.000371 -0.001103 0.792181 6.683015 Mulliken atomic charges: 1 1 C -0.208183 2 H 0.183641 3 H 0.204486 4 H 0.187487 5 C -0.208184 6 C -0.194355 7 H 0.183642 8 H 0.187486 9 H 0.204488 10 H 0.189844 11 H 0.185324 12 H 0.185324 13 C -0.088760 14 H 0.219560 15 H 0.219559 16 N -0.411098 17 C 0.354194 18 N -0.394456 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.367432 5 C 0.367431 6 C 0.366138 13 C 0.350358 16 N -0.411098 17 C 0.354194 18 N -0.394456 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 APT atomic charges: 1 1 C 0.163400 2 H 0.053174 3 H 0.072534 4 H 0.059231 5 C 0.163392 6 C 0.196334 7 H 0.053175 8 H 0.059231 9 H 0.072538 10 H 0.057094 11 H 0.054136 12 H 0.054136 13 C 0.364582 14 H 0.057282 15 H 0.057283 16 N -0.361968 17 C -0.058234 18 N -0.117320 Sum of APT charges= 1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.348340 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 C 0.348336 6 C 0.361701 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.479147 14 H 0.000000 15 H 0.000000 16 N -0.361968 17 C -0.058234 18 N -0.117320 Sum of APT charges= 1.00000 Electronic spatial extent (au): = 802.1601 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.6734 Y= 1.0122 Z= 0.0000 Tot= 5.7630 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.9000 YY= -33.6699 ZZ= -34.6180 XY= -1.8544 XZ= -0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5040 YY= 2.7261 ZZ= 1.7780 XY= -1.8544 XZ= -0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 47.0269 YYY= 1.2408 ZZZ= 0.0003 XYY= 5.5361 XXY= 5.1643 XXZ= 0.0000 XZZ= 5.7465 YZZ= -0.9962 YYZ= -0.0001 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -671.1217 YYYY= -189.5959 ZZZZ= -178.0736 XXXY= -9.8027 XXXZ= -0.0016 YYYX= -3.1210 YYYZ= 0.0001 ZZZX= 0.0010 ZZZY= -0.0002 XXYY= -126.8860 XXZZ= -134.7153 YYZZ= -55.9491 XXYZ= -0.0004 YYXZ= -0.0001 ZZXY= -0.0443 N-N= 3.159059394631D+02 E-N=-1.330070771957D+03 KE= 3.033939996571D+02 Exact polarizability: 70.471 4.180 54.510 0.000 0.000 52.336 Approx polarizability: 102.543 12.622 79.862 0.001 0.001 72.361 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 --- -7.0404 -0.0010 -0.0007 0.0010 6.6102 17.2351 Low frequencies --- 92.0852 154.6416 212.9030 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 -- 92.0727 154.6374 212.8961 Red. masses -- 3.0573 5.4092 1.0719 Frc consts -- 0.0153 0.0762 0.0286 IR Inten -- 6.1615 8.5274 0.3873 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 -0.37 -0.01 -0.05 0.10 -0.08 0.00 0.28 -0.05 -0.01 3 1 -0.10 -0.10 -0.24 0.26 -0.21 -0.01 -0.15 0.22 0.12 4 1 -0.08 0.07 0.08 0.28 0.03 -0.01 -0.20 -0.22 -0.17 5 6 0.15 0.01 -0.07 0.19 -0.08 0.01 0.02 0.01 -0.01 6 6 0.00 0.00 0.12 -0.05 0.14 0.00 0.00 0.00 0.03 7 1 0.37 0.01 -0.05 0.10 -0.08 0.00 -0.28 0.05 -0.01 8 1 0.08 -0.07 0.08 0.28 0.03 0.01 0.20 0.22 -0.17 9 1 0.10 0.10 -0.24 0.26 -0.21 0.01 0.15 -0.22 0.12 10 1 0.00 0.00 0.11 0.06 0.26 0.00 0.00 0.00 0.41 11 1 0.07 0.09 0.19 -0.15 0.15 0.00 0.18 -0.27 -0.15 12 1 -0.07 -0.09 0.19 -0.15 0.15 0.00 -0.18 0.27 -0.15 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 -0.01 15 1 0.04 0.16 -0.31 -0.07 -0.16 0.00 -0.02 -0.01 -0.01 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 -- 285.6482 288.0474 327.4442 Red. masses -- 1.0436 1.0491 2.9540 Frc consts -- 0.0502 0.0513 0.1866 IR Inten -- 0.0903 0.0800 0.7395 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 -0.25 0.01 0.00 0.43 -0.02 -0.01 -0.10 0.29 -0.01 3 1 0.12 -0.20 -0.14 -0.15 0.31 0.22 0.03 0.10 0.09 4 1 0.15 0.16 0.11 -0.21 -0.25 -0.20 0.04 0.20 0.24 5 6 -0.01 0.01 -0.01 0.02 0.01 -0.01 0.00 0.16 -0.08 6 6 0.00 0.00 -0.02 0.01 0.01 0.00 0.16 -0.17 0.00 7 1 0.25 -0.01 0.00 0.43 -0.02 0.01 -0.10 0.29 0.01 8 1 -0.16 -0.16 0.11 -0.21 -0.25 0.20 0.04 0.20 -0.24 9 1 -0.12 0.20 -0.14 -0.15 0.31 -0.22 0.03 0.10 -0.09 10 1 0.00 0.00 0.42 0.00 0.00 0.00 0.00 -0.35 0.00 11 1 0.18 -0.34 -0.25 0.01 0.01 0.00 0.30 -0.18 0.00 12 1 -0.18 0.34 -0.25 0.01 0.00 0.00 0.30 -0.18 0.00 13 6 0.00 0.00 0.04 -0.02 -0.01 0.00 -0.05 -0.06 0.00 14 1 -0.01 0.03 0.06 -0.03 -0.01 0.00 -0.13 -0.04 0.00 15 1 0.01 -0.03 0.06 -0.03 -0.01 0.00 -0.13 -0.04 0.00 16 7 0.00 0.00 0.00 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 -- 352.3341 379.0486 416.7861 Red. masses -- 2.8624 2.6965 3.5657 Frc consts -- 0.2094 0.2283 0.3649 IR Inten -- 0.0334 0.0470 0.3474 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 0.19 -0.06 0.03 -0.13 0.01 0.02 -0.22 0.03 0.00 3 1 0.28 -0.20 0.10 -0.05 -0.01 -0.05 -0.24 0.16 -0.13 4 1 0.31 0.09 -0.10 -0.04 0.01 0.09 -0.27 -0.11 0.15 5 6 -0.19 0.04 0.02 0.05 0.00 0.02 -0.16 0.01 -0.01 6 6 0.00 0.00 0.15 0.00 0.00 -0.08 -0.01 0.16 0.00 7 1 -0.19 0.06 0.03 0.13 -0.01 0.02 -0.22 0.03 0.00 8 1 -0.31 -0.09 -0.10 0.04 -0.01 0.09 -0.27 -0.11 -0.15 9 1 -0.28 0.20 0.10 0.05 0.01 -0.05 -0.24 0.16 0.13 10 1 0.00 0.00 0.25 0.00 0.00 -0.18 0.13 0.32 0.00 11 1 0.12 0.03 0.18 -0.10 0.01 -0.08 -0.15 0.18 0.00 12 1 -0.12 -0.03 0.18 0.10 -0.01 -0.08 -0.15 0.18 0.00 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 -0.09 0.00 15 1 -0.12 0.09 -0.18 -0.22 -0.38 0.41 0.03 -0.09 0.00 16 7 0.00 0.00 0.03 0.00 0.00 0.02 0.08 -0.01 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 -- 435.5442 442.6835 570.7540 Red. masses -- 2.6518 2.2794 4.0900 Frc consts -- 0.2964 0.2632 0.7850 IR Inten -- 0.9421 0.0307 1.7465 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.05 0.18 -0.03 -0.15 0.08 -0.05 -0.03 0.07 2 1 0.08 0.29 0.01 -0.05 -0.28 0.18 -0.17 0.05 0.02 3 1 0.03 0.04 0.38 -0.04 -0.14 -0.04 -0.14 0.13 -0.09 4 1 0.05 0.08 0.30 -0.04 -0.16 -0.01 -0.16 -0.16 0.31 5 6 0.03 0.05 -0.18 0.03 0.15 0.08 -0.05 -0.03 -0.07 6 6 -0.17 -0.02 0.00 0.00 0.00 -0.14 0.22 0.15 0.00 7 1 0.08 0.29 -0.01 0.05 0.28 0.18 -0.17 0.05 -0.02 8 1 0.05 0.08 -0.30 0.04 0.16 -0.01 -0.16 -0.16 -0.31 9 1 0.03 0.04 -0.38 0.04 0.14 -0.04 -0.14 0.13 0.09 10 1 -0.05 0.11 0.00 0.00 0.00 -0.23 0.32 0.26 0.00 11 1 -0.25 0.00 0.01 -0.20 -0.14 -0.25 0.10 0.16 0.00 12 1 -0.25 0.00 -0.01 0.20 0.14 -0.25 0.10 0.16 0.00 13 6 0.06 -0.07 0.00 0.00 0.00 -0.08 0.02 -0.11 0.00 14 1 0.13 -0.07 0.01 0.05 -0.25 -0.26 0.11 -0.11 0.02 15 1 0.13 -0.07 -0.01 -0.05 0.25 -0.26 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 -- 745.7058 895.2944 911.6775 Red. masses -- 4.2100 3.2347 2.6562 Frc consts -- 1.3793 1.5276 1.3008 IR Inten -- 0.2820 28.0409 19.4670 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.16 -0.23 0.05 0.02 -0.05 -0.01 -0.13 0.14 2 1 -0.02 0.18 -0.24 -0.09 0.10 -0.10 0.03 0.07 -0.01 3 1 0.00 0.19 -0.23 -0.05 0.20 -0.21 -0.02 -0.11 0.21 4 1 -0.03 0.11 -0.13 -0.08 -0.16 0.27 0.03 -0.07 0.16 5 6 0.01 0.16 0.23 0.05 0.02 0.05 0.01 0.13 0.14 6 6 -0.13 -0.08 0.00 -0.14 -0.13 0.00 0.00 0.00 -0.05 7 1 -0.02 0.18 0.24 -0.09 0.10 0.10 -0.03 -0.07 -0.01 8 1 -0.03 0.11 0.13 -0.08 -0.16 -0.27 -0.03 0.07 0.16 9 1 0.00 0.19 0.23 -0.05 0.20 0.21 0.02 0.11 0.21 10 1 -0.13 -0.08 0.00 0.17 0.22 0.00 0.00 0.00 0.08 11 1 -0.13 -0.09 0.00 -0.33 -0.07 0.03 0.23 0.15 0.07 12 1 -0.13 -0.09 0.00 -0.33 -0.07 -0.03 -0.23 -0.15 0.07 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 0.02 -0.04 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 -- 963.0870 990.2444 1008.5776 Red. masses -- 2.8914 2.9554 1.5824 Frc consts -- 1.5801 1.7074 0.9484 IR Inten -- 14.4474 20.2591 2.1720 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 -0.12 -0.04 0.00 -0.02 0.02 -0.06 0.02 2 1 0.09 0.26 -0.30 0.10 0.05 -0.07 -0.06 0.18 -0.15 3 1 0.04 -0.10 0.28 0.05 -0.15 0.21 -0.06 0.09 0.05 4 1 0.06 0.11 0.02 0.09 0.16 -0.16 -0.03 -0.12 0.28 5 6 -0.03 0.02 0.12 -0.04 0.00 0.02 -0.02 0.06 0.02 6 6 0.18 0.04 0.00 0.06 0.02 0.00 0.00 0.00 -0.04 7 1 0.09 0.26 0.30 0.10 0.05 0.07 0.06 -0.18 -0.15 8 1 0.06 0.11 -0.02 0.09 0.16 0.16 0.03 0.12 0.28 9 1 0.03 -0.10 -0.28 0.05 -0.15 -0.21 0.06 -0.09 0.05 10 1 0.38 0.26 0.00 0.17 0.15 0.00 0.00 0.00 0.11 11 1 -0.11 0.07 0.00 -0.09 0.05 0.01 0.19 0.13 0.06 12 1 -0.11 0.07 0.00 -0.09 0.05 -0.01 -0.19 -0.13 0.06 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 0.47 0.12 0.00 -0.12 -0.45 -0.17 15 1 -0.16 -0.01 0.03 0.47 0.12 0.00 0.12 0.45 -0.17 16 7 -0.09 -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 -- 1077.7894 1139.8698 1140.3756 Red. masses -- 1.1923 1.3265 1.3141 Frc consts -- 0.8160 1.0155 1.0069 IR Inten -- 0.0107 1.0240 0.1452 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.05 -0.04 0.03 -0.04 -0.04 0.08 -0.03 -0.03 2 1 0.11 0.25 -0.27 -0.07 0.17 -0.19 -0.16 0.14 -0.13 3 1 0.00 -0.12 0.36 -0.05 0.11 0.04 -0.08 0.26 -0.16 4 1 0.10 0.11 0.09 -0.03 -0.12 0.27 -0.09 -0.25 0.39 5 6 0.04 0.05 -0.04 0.03 -0.04 0.04 -0.08 0.03 -0.03 6 6 0.00 0.00 0.08 -0.04 0.11 0.00 0.00 0.00 0.02 7 1 -0.11 -0.25 -0.27 -0.07 0.17 0.19 0.16 -0.14 -0.13 8 1 -0.10 -0.11 0.09 -0.03 -0.12 -0.27 0.09 0.24 0.38 9 1 0.00 0.12 0.36 -0.05 0.11 -0.04 0.08 -0.26 -0.16 10 1 0.00 0.00 -0.18 -0.45 -0.35 0.00 0.00 0.00 -0.04 11 1 -0.30 -0.23 -0.10 0.36 -0.03 -0.08 -0.07 -0.06 -0.02 12 1 0.30 0.23 -0.10 0.36 -0.03 0.08 0.08 0.06 -0.02 13 6 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.00 -0.07 14 1 0.00 -0.01 0.00 0.13 0.01 -0.01 0.28 0.11 0.05 15 1 0.00 0.01 0.00 0.13 0.01 0.01 -0.28 -0.11 0.05 16 7 0.00 0.00 0.00 -0.03 -0.04 0.00 0.00 0.00 0.05 17 6 0.00 0.00 0.00 0.01 -0.02 0.00 0.00 0.00 0.05 18 7 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 22 23 24 A A A Frequencies -- 1221.4753 1259.1778 1295.3422 Red. masses -- 1.2951 1.8111 1.9383 Frc consts -- 1.1385 1.6918 1.9162 IR Inten -- 0.0148 1.1031 0.2987 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 0.03 0.06 0.09 0.03 -0.09 0.05 0.01 2 1 -0.09 -0.08 0.11 -0.16 -0.27 0.32 0.24 -0.13 0.12 3 1 -0.01 0.11 -0.20 0.06 0.09 -0.35 0.10 -0.29 0.08 4 1 -0.06 -0.12 0.02 -0.17 -0.17 -0.13 0.05 0.22 -0.28 5 6 -0.04 -0.01 0.03 0.06 0.09 -0.03 -0.09 0.05 -0.01 6 6 0.00 0.00 0.10 0.04 0.03 0.00 -0.07 0.07 0.00 7 1 0.09 0.08 0.11 -0.16 -0.27 -0.32 0.24 -0.13 -0.12 8 1 0.06 0.12 0.02 -0.17 -0.17 0.13 0.05 0.22 0.28 9 1 0.01 -0.11 -0.20 0.06 0.09 0.35 0.10 -0.29 -0.08 10 1 0.00 0.00 -0.19 -0.02 -0.04 0.00 -0.28 -0.17 0.00 11 1 -0.28 -0.24 -0.08 0.03 -0.01 -0.03 0.26 -0.09 -0.09 12 1 0.28 0.24 -0.08 0.03 -0.01 0.03 0.26 -0.09 0.09 13 6 0.00 0.00 0.01 -0.05 0.04 0.00 -0.04 0.03 0.00 14 1 -0.48 0.05 -0.02 0.23 -0.06 -0.03 0.03 -0.05 -0.04 15 1 0.48 -0.05 -0.02 0.23 -0.06 0.03 0.03 -0.05 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 -- 1332.4477 1393.7253 1454.1275 Red. masses -- 1.5005 1.3804 1.1412 Frc consts -- 1.5696 1.5798 1.4217 IR Inten -- 3.4606 8.2490 8.2193 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.06 -0.01 -0.02 -0.01 0.00 0.05 -0.06 2 1 0.01 -0.04 0.09 0.04 -0.01 -0.01 -0.03 -0.33 0.23 3 1 0.03 -0.05 -0.14 -0.02 -0.01 0.08 0.13 -0.20 0.34 4 1 -0.03 -0.01 -0.16 0.03 0.04 0.07 -0.15 -0.16 0.33 5 6 0.01 -0.01 0.06 -0.01 -0.02 0.01 0.00 -0.05 -0.06 6 6 0.00 0.00 0.07 -0.01 -0.04 0.00 0.00 0.00 0.01 7 1 -0.01 0.04 0.09 0.04 -0.01 0.01 0.03 0.33 0.23 8 1 0.03 0.01 -0.16 0.03 0.04 -0.07 0.15 0.16 0.33 9 1 -0.03 0.05 -0.14 -0.02 -0.01 -0.08 -0.13 0.20 0.34 10 1 0.00 0.00 -0.23 0.14 0.14 0.00 0.00 0.00 -0.04 11 1 -0.10 -0.17 -0.06 0.05 0.08 0.08 0.00 -0.02 -0.01 12 1 0.10 0.17 -0.06 0.05 0.08 -0.08 0.00 0.02 -0.01 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 -0.19 -0.01 0.03 -0.02 0.00 15 1 -0.56 0.20 -0.02 0.63 -0.19 0.01 -0.03 0.02 -0.01 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 -- 1454.7648 1475.9313 1485.5752 Red. masses -- 1.1433 1.0921 1.0430 Frc consts -- 1.4256 1.4017 1.3562 IR Inten -- 8.3927 2.5236 0.2151 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 -0.01 0.20 -0.12 -0.11 0.08 -0.04 -0.28 0.18 -0.09 3 1 -0.06 0.11 -0.23 0.00 0.00 0.03 0.13 -0.18 0.12 4 1 0.06 0.07 -0.23 -0.02 -0.02 -0.15 -0.22 -0.25 -0.26 5 6 0.00 -0.02 -0.04 0.01 0.00 -0.01 -0.02 -0.02 0.02 6 6 -0.07 -0.04 0.00 0.01 0.03 0.00 0.00 0.00 -0.03 7 1 -0.01 0.19 0.12 -0.11 0.08 0.04 0.28 -0.18 -0.09 8 1 0.06 0.06 0.23 -0.02 -0.02 0.15 0.22 0.25 -0.26 9 1 -0.06 0.10 0.23 0.00 0.00 -0.03 -0.13 0.18 0.12 10 1 0.29 0.36 0.00 0.01 0.02 0.00 0.00 0.00 0.38 11 1 0.42 0.11 0.12 -0.07 -0.21 -0.16 -0.24 0.10 0.03 12 1 0.42 0.11 -0.12 -0.07 -0.21 0.16 0.24 -0.10 0.03 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 -- 1494.7453 1495.9262 1502.4944 Red. masses -- 1.0646 1.0393 1.1298 Frc consts -- 1.4015 1.3702 1.5027 IR Inten -- 3.8254 0.2259 1.9475 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 -0.19 -0.18 0.13 -0.42 -0.08 0.08 0.03 0.13 -0.08 3 1 -0.05 0.11 0.27 -0.15 0.27 0.33 -0.17 0.26 -0.21 4 1 0.03 0.03 0.05 0.11 0.10 -0.22 0.21 0.22 -0.19 5 6 0.01 0.00 0.03 -0.03 0.02 -0.01 0.00 -0.04 -0.04 6 6 -0.04 0.02 0.00 0.00 0.00 0.01 0.04 0.04 0.00 7 1 -0.19 -0.18 -0.13 0.42 0.08 0.08 0.03 0.13 0.08 8 1 0.03 0.03 -0.05 -0.11 -0.10 -0.22 0.21 0.22 0.19 9 1 -0.05 0.11 -0.27 0.15 -0.27 0.33 -0.17 0.26 0.21 10 1 0.26 0.34 0.00 0.00 0.00 -0.19 -0.10 -0.12 0.00 11 1 0.18 -0.34 -0.23 0.13 -0.05 -0.02 -0.22 -0.22 -0.19 12 1 0.18 -0.34 0.23 -0.13 0.05 -0.02 -0.22 -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 -0.06 -0.11 -0.09 0.02 -0.01 0.00 0.05 -0.18 -0.13 15 1 -0.06 -0.11 0.09 -0.02 0.01 0.00 0.05 -0.18 0.13 16 7 -0.01 0.01 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 34 35 36 A A A Frequencies -- 1518.9784 1521.2824 1532.6179 Red. masses -- 1.0529 1.0572 1.0567 Frc consts -- 1.4314 1.4415 1.4624 IR Inten -- 34.6967 46.3912 60.9395 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 -0.02 0.01 0.01 2 1 0.04 -0.17 0.11 0.30 -0.25 0.14 0.31 0.12 -0.10 3 1 -0.12 0.20 0.02 -0.11 0.18 -0.13 0.14 -0.25 -0.27 4 1 0.17 0.19 0.10 0.20 0.24 0.33 -0.13 -0.15 0.18 5 6 0.00 0.02 -0.01 -0.02 0.00 0.02 -0.02 0.01 -0.01 6 6 0.00 0.00 -0.03 0.00 0.00 0.00 -0.01 0.02 0.00 7 1 -0.04 0.17 0.11 0.30 -0.25 -0.14 0.31 0.12 0.10 8 1 -0.17 -0.19 0.10 0.20 0.24 -0.33 -0.13 -0.15 -0.18 9 1 0.12 -0.20 0.02 -0.11 0.18 0.13 0.14 -0.25 0.27 10 1 0.00 0.00 0.55 0.04 0.04 0.00 0.15 0.18 0.00 11 1 -0.39 0.12 0.04 0.06 0.03 0.02 0.01 -0.28 -0.20 12 1 0.39 -0.12 0.04 0.06 0.03 -0.02 0.01 -0.28 0.20 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 0.14 0.00 -0.05 -0.04 15 1 -0.06 0.02 0.00 -0.01 0.18 -0.14 0.00 -0.05 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 -- 2384.2879 3087.0548 3089.5721 Red. masses -- 12.6094 1.0407 1.0448 Frc consts -- 42.2341 5.8433 5.8760 IR Inten -- 7.6364 0.6871 0.1273 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 0.00 0.04 0.06 0.02 0.14 0.19 3 1 0.00 0.00 0.00 -0.05 -0.03 0.00 -0.18 -0.10 0.00 4 1 0.00 0.00 0.00 0.05 -0.04 0.00 0.16 -0.13 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 6 6 0.00 0.00 0.00 0.03 0.02 0.00 0.02 0.01 0.00 7 1 0.00 0.00 0.00 0.00 0.04 -0.06 0.02 0.14 -0.19 8 1 0.00 0.00 0.00 0.05 -0.04 0.00 0.16 -0.14 0.01 9 1 0.00 0.00 0.00 -0.05 -0.03 0.00 -0.18 -0.10 0.00 10 1 0.00 0.00 0.00 -0.31 0.29 0.00 -0.19 0.17 0.00 11 1 0.00 0.00 0.00 -0.01 -0.26 0.39 -0.01 -0.15 0.21 12 1 0.00 0.00 0.00 -0.01 -0.26 -0.39 -0.01 -0.15 -0.21 13 6 -0.09 -0.05 0.00 -0.01 -0.04 0.00 0.01 0.05 0.00 14 1 -0.04 -0.04 -0.01 0.05 0.23 -0.34 -0.06 -0.28 0.42 15 1 -0.04 -0.04 0.01 0.05 0.23 0.34 -0.06 -0.28 -0.42 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 -- 3090.5874 3096.9136 3144.7263 Red. masses -- 1.0302 1.0353 1.1090 Frc consts -- 5.7976 5.8503 6.4618 IR Inten -- 0.4474 0.3240 2.1406 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 0.03 0.26 0.34 -0.02 -0.22 -0.29 0.00 0.01 0.01 3 1 -0.34 -0.19 -0.01 0.29 0.16 0.00 0.01 0.01 0.00 4 1 0.31 -0.26 -0.01 -0.25 0.21 0.01 -0.01 0.01 0.00 5 6 0.00 -0.02 -0.03 0.00 -0.01 -0.02 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.02 0.01 0.00 0.00 0.00 0.00 7 1 -0.03 -0.26 0.34 -0.02 -0.22 0.29 0.00 -0.01 0.01 8 1 -0.31 0.26 -0.01 -0.25 0.21 -0.01 0.01 -0.01 0.00 9 1 0.34 0.19 -0.01 0.29 0.16 0.00 -0.01 -0.01 0.00 10 1 0.00 0.00 0.00 -0.17 0.16 0.00 0.00 0.00 0.00 11 1 0.00 0.01 -0.01 -0.01 -0.15 0.21 0.00 -0.02 0.02 12 1 0.00 -0.01 -0.01 -0.01 -0.15 -0.21 0.00 0.02 0.02 13 6 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.10 14 1 0.00 0.00 -0.01 -0.03 -0.13 0.20 0.08 0.40 -0.57 15 1 0.00 -0.01 -0.01 -0.03 -0.13 -0.20 -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 -- 3189.1156 3191.9113 3193.1937 Red. masses -- 1.1093 1.1098 1.1092 Frc consts -- 6.6474 6.6621 6.6633 IR Inten -- 0.0134 0.0728 0.1551 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.02 0.01 -0.04 -0.02 0.01 -0.05 -0.03 2 1 -0.02 -0.15 -0.20 0.03 0.21 0.28 0.03 0.28 0.39 3 1 -0.10 -0.05 0.00 0.09 0.04 0.00 0.14 0.07 0.00 4 1 0.14 -0.12 0.00 -0.23 0.18 0.01 -0.28 0.23 0.01 5 6 0.00 -0.03 0.02 0.01 -0.04 0.02 -0.01 0.05 -0.03 6 6 0.00 0.00 -0.08 -0.04 0.06 0.00 0.00 0.00 -0.05 7 1 0.02 0.15 -0.20 0.03 0.21 -0.28 -0.03 -0.28 0.39 8 1 -0.14 0.12 0.00 -0.23 0.19 -0.01 0.28 -0.23 0.01 9 1 0.10 0.05 0.00 0.09 0.04 0.00 -0.14 -0.07 0.00 10 1 0.00 0.00 -0.01 0.46 -0.42 0.00 0.00 0.00 -0.01 11 1 -0.02 -0.36 0.51 -0.01 -0.15 0.24 -0.01 -0.19 0.27 12 1 0.02 0.36 0.51 -0.01 -0.15 -0.24 0.01 0.19 0.27 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 -- 3196.5774 3198.2672 3202.2881 Red. masses -- 1.1089 1.1099 1.1092 Frc consts -- 6.6759 6.6889 6.7018 IR Inten -- 0.0545 0.0010 0.3487 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 -0.03 -0.25 -0.34 0.00 -0.07 -0.09 -0.01 0.03 0.04 3 1 -0.24 -0.13 0.00 -0.48 -0.27 -0.01 0.45 0.25 0.01 4 1 0.17 -0.13 0.00 -0.32 0.27 0.02 0.35 -0.30 -0.02 5 6 0.01 0.04 -0.03 -0.07 -0.01 0.01 -0.07 0.00 0.00 6 6 -0.03 0.05 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 7 1 -0.03 -0.25 0.33 0.00 0.07 -0.09 -0.01 0.03 -0.04 8 1 0.17 -0.13 0.00 0.32 -0.27 0.02 0.35 -0.30 0.02 9 1 -0.24 -0.13 0.00 0.48 0.27 -0.01 0.45 0.25 -0.01 10 1 0.39 -0.35 0.00 0.00 0.00 0.00 0.12 -0.11 0.00 11 1 -0.01 -0.13 0.21 0.00 0.01 -0.02 0.00 -0.03 0.05 12 1 -0.01 -0.13 -0.21 0.00 -0.01 -0.02 0.00 -0.03 -0.05 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 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 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 -- 403.167101027.404171037.31140 X 1.00000 0.00313 0.00000 Y -0.00313 1.00000 -0.00001 Z 0.00000 0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21483 0.08430 0.08350 Rotational constants (GHZ): 4.47641 1.75660 1.73983 Zero-point vibrational energy 426669.8 (Joules/Mol) 101.97654 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 132.47 222.49 306.31 410.98 414.44 (Kelvin) 471.12 506.93 545.37 599.66 626.65 636.92 821.19 1072.90 1288.13 1311.70 1385.67 1424.74 1451.12 1550.70 1640.02 1640.74 1757.43 1811.67 1863.71 1917.09 2005.26 2092.16 2093.08 2123.53 2137.41 2150.60 2152.30 2161.75 2185.47 2188.78 2205.09 3430.45 4441.58 4445.20 4446.66 4455.76 4524.55 4588.42 4592.44 4594.29 4599.16 4601.59 4607.37 Zero-point correction= 0.162510 (Hartree/Particle) Thermal correction to Energy= 0.170731 Thermal correction to Enthalpy= 0.171676 Thermal correction to Gibbs Free Energy= 0.130682 Sum of electronic and zero-point Energies= -306.231261 Sum of electronic and thermal Energies= -306.223039 Sum of electronic and thermal Enthalpies= -306.222095 Sum of electronic and thermal Free Energies= -306.263089 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.136 30.265 86.279 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.691 Rotational 0.889 2.981 27.554 Vibrational 105.358 24.303 19.034 Vibration 1 0.602 1.955 3.616 Vibration 2 0.620 1.898 2.614 Vibration 3 0.644 1.821 2.019 Vibration 4 0.683 1.700 1.500 Vibration 5 0.685 1.696 1.485 Vibration 6 0.711 1.621 1.273 Vibration 7 0.729 1.570 1.156 Vibration 8 0.749 1.515 1.043 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 0.777608D-60 -60.109239 -138.406638 Total V=0 0.436507D+15 14.639991 33.709826 Vib (Bot) 0.854736D-73 -73.068168 -168.245674 Vib (Bot) 1 0.223226D+01 0.348745 0.803014 Vib (Bot) 2 0.130947D+01 0.117097 0.269626 Vib (Bot) 3 0.931836D+00 -0.030660 -0.070598 Vib (Bot) 4 0.671051D+00 -0.173245 -0.398911 Vib (Bot) 5 0.664600D+00 -0.177440 -0.408570 Vib (Bot) 6 0.571514D+00 -0.242973 -0.559466 Vib (Bot) 7 0.522855D+00 -0.281619 -0.648452 Vib (Bot) 8 0.477316D+00 -0.321194 -0.739577 Vib (Bot) 9 0.422326D+00 -0.374352 -0.861977 Vib (Bot) 10 0.398312D+00 -0.399776 -0.920519 Vib (Bot) 11 0.389672D+00 -0.409301 -0.942450 Vib (Bot) 12 0.269452D+00 -0.569519 -1.311365 Vib (V=0) 0.479803D+02 1.681063 3.870790 Vib (V=0) 1 0.278757D+01 0.445226 1.025171 Vib (V=0) 2 0.190169D+01 0.279139 0.642741 Vib (V=0) 3 0.155751D+01 0.192430 0.443086 Vib (V=0) 4 0.133684D+01 0.126081 0.290312 Vib (V=0) 5 0.133168D+01 0.124400 0.286442 Vib (V=0) 6 0.125936D+01 0.100150 0.230604 Vib (V=0) 7 0.122345D+01 0.087585 0.201673 Vib (V=0) 8 0.119125D+01 0.076004 0.175005 Vib (V=0) 9 0.115449D+01 0.062391 0.143660 Vib (V=0) 10 0.113926D+01 0.056623 0.130378 Vib (V=0) 11 0.113391D+01 0.054579 0.125673 Vib (V=0) 12 0.106798D+01 0.028564 0.065772 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.387717D+08 7.588515 17.473201 Rotational 0.234647D+06 5.370414 12.365836 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013586 -0.000016426 0.000016022 2 1 0.000002026 -0.000004026 -0.000006440 3 1 0.000002483 0.000010900 -0.000001788 4 1 -0.000007881 -0.000001720 -0.000000014 5 6 0.000014468 -0.000017357 -0.000017048 6 6 -0.000003123 -0.000015926 0.000000262 7 1 0.000001953 -0.000003981 0.000006748 8 1 -0.000007567 -0.000001306 0.000000110 9 1 0.000003185 0.000010649 0.000001635 10 1 -0.000006967 -0.000008023 0.000000057 11 1 -0.000001699 -0.000006094 0.000001019 12 1 -0.000001790 -0.000005797 -0.000000940 13 6 0.000074695 -0.000033390 0.000001544 14 1 -0.000005596 0.000000982 -0.000005772 15 1 -0.000004532 0.000001432 0.000005354 16 7 -0.000062892 0.000065812 -0.000000604 17 6 -0.000012272 0.000005837 -0.000001252 18 7 0.000001923 0.000018434 0.000001105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000074695 RMS 0.000018310 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 --- 0.00105 0.00237 0.00327 0.00336 0.00613 Eigenvalues --- 0.01024 0.01212 0.01565 0.01716 0.02435 Eigenvalues --- 0.02933 0.05332 0.06361 0.06410 0.06555 Eigenvalues --- 0.06726 0.06882 0.07509 0.08050 0.08649 Eigenvalues --- 0.10269 0.10851 0.11021 0.11032 0.11911 Eigenvalues --- 0.12748 0.12762 0.15806 0.18564 0.19364 Eigenvalues --- 0.19869 0.22998 0.39729 0.42210 0.42500 Eigenvalues --- 0.55433 0.62416 0.65479 0.65723 0.76017 Eigenvalues --- 0.77899 0.83255 0.87319 0.90337 0.91564 Eigenvalues --- 0.93406 0.94015 2.74495 Angle between quadratic step and forces= 79.64 degrees. Linear search not attempted -- first point. TrRot= -0.000017 -0.000002 0.000019 0.000003 0.000009 0.000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.10692 0.00001 0.00000 0.00013 0.00015 1.10706 Y1 -1.67588 -0.00002 0.00000 -0.00001 -0.00001 -1.67589 Z1 2.33847 0.00002 0.00000 -0.00001 0.00000 2.33847 X2 1.24436 0.00000 0.00000 0.00108 0.00110 1.24546 Y2 -0.47297 0.00000 0.00000 -0.00010 -0.00010 -0.47307 Z2 4.00593 -0.00001 0.00000 -0.00004 -0.00003 4.00590 X3 -0.68671 0.00000 0.00000 -0.00023 -0.00021 -0.68691 Y3 -2.68725 0.00001 0.00000 0.00067 0.00066 -2.68659 Z3 2.33303 0.00000 0.00000 0.00049 0.00052 2.33354 X4 2.67642 -0.00001 0.00000 -0.00035 -0.00033 2.67609 Y4 -3.00836 0.00000 0.00000 -0.00053 -0.00052 -3.00888 Z4 2.29611 0.00000 0.00000 -0.00060 -0.00061 2.29550 X5 1.10663 0.00001 0.00000 0.00026 0.00024 1.10687 Y5 -1.67600 -0.00002 0.00000 0.00000 0.00001 -1.67599 Z5 -2.33836 -0.00002 0.00000 -0.00007 -0.00007 -2.33843 X6 3.73221 0.00000 0.00000 -0.00017 -0.00020 3.73201 Y6 1.39643 -0.00002 0.00000 0.00007 0.00009 1.39651 Z6 -0.00019 0.00000 0.00000 0.00004 0.00003 -0.00015 X7 1.24393 0.00000 0.00000 0.00124 0.00119 1.24512 Y7 -0.47318 0.00000 0.00000 -0.00007 -0.00006 -0.47324 Z7 -4.00591 0.00001 0.00000 -0.00002 -0.00001 -4.00592 X8 2.67610 -0.00001 0.00000 -0.00018 -0.00019 2.67591 Y8 -3.00852 0.00000 0.00000 -0.00046 -0.00045 -3.00897 Z8 -2.29610 0.00000 0.00000 0.00057 0.00057 -2.29554 X9 -0.68702 0.00000 0.00000 -0.00006 -0.00008 -0.68710 Y9 -2.68732 0.00001 0.00000 0.00062 0.00062 -2.68670 Z9 -2.33269 0.00000 0.00000 -0.00064 -0.00062 -2.33331 X10 5.27538 -0.00001 0.00000 -0.00025 -0.00027 5.27511 Y10 0.03287 -0.00001 0.00000 -0.00001 0.00002 0.03289 Z10 -0.00026 0.00000 0.00000 0.00010 0.00007 -0.00019 X11 3.83071 0.00000 0.00000 -0.00014 -0.00018 3.83053 Y11 2.56952 -0.00001 0.00000 0.00005 0.00007 2.56959 Z11 -1.69136 0.00000 0.00000 0.00004 0.00003 -1.69133 X12 3.83093 0.00000 0.00000 -0.00024 -0.00026 3.83067 Y12 2.56958 -0.00001 0.00000 0.00006 0.00008 2.56966 Z12 1.69093 0.00000 0.00000 0.00004 0.00003 1.69096 X13 -0.88505 0.00007 0.00000 0.00004 0.00001 -0.88504 Y13 1.89384 -0.00003 0.00000 -0.00020 -0.00021 1.89363 Z13 0.00007 0.00000 0.00000 -0.00007 -0.00004 0.00003 X14 -0.66878 -0.00001 0.00000 -0.00025 -0.00030 -0.66909 Y14 3.07813 0.00000 0.00000 -0.00023 -0.00023 3.07790 Z14 -1.67953 -0.00001 0.00000 -0.00015 -0.00012 -1.67966 X15 -0.66876 0.00000 0.00000 -0.00017 -0.00019 -0.66895 Y15 3.07805 0.00000 0.00000 -0.00007 -0.00007 3.07797 Z15 1.67973 0.00001 0.00000 -0.00011 -0.00009 1.67964 X16 1.26030 -0.00006 0.00000 -0.00014 -0.00015 1.26015 Y16 -0.03512 0.00007 0.00000 0.00011 0.00012 -0.03501 Z16 0.00000 0.00000 0.00000 -0.00003 -0.00002 -0.00002 X17 -3.35756 -0.00001 0.00000 -0.00007 -0.00009 -3.35765 Y17 0.67011 0.00001 0.00000 -0.00013 -0.00015 0.66996 Z17 0.00006 0.00000 0.00000 0.00005 0.00010 0.00015 X18 -5.30108 0.00000 0.00000 -0.00021 -0.00023 -5.30131 Y18 -0.34223 0.00002 0.00000 0.00016 0.00013 -0.34211 Z18 -0.00002 0.00000 0.00000 0.00021 0.00028 0.00026 Item Value Threshold Converged? Maximum Force 0.000075 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.001188 0.001800 YES RMS Displacement 0.000340 0.001200 YES Predicted change in Energy=-2.857476D-08 Optimization completed. -- Stationary point found. 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UNTIL SCIENCE IS MIXED WITH EMOTION AND APPEALS TO THE HEART AND IMAGINATION , IT IS LIKE DEAD INORGANIC MATTER; AND WHEN IT IS SO MIXED AND SO TRANSFORMED IT IS LITERATURE. -- JOHN BURROUGHS Job cpu time: 0 days 0 hours 15 minutes 16.5 seconds. File lengths (MBytes): RWF= 55 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 20 21:32:12 2012.