Entering Link 1 = C:\G09W\l1.exe PID= 4028. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, 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. 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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 A.02, 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, 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, 2009. ****************************************** Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 11-Feb-2010 ****************************************** %chk=C:\Documents and Settings\cas07\My Documents\Mod3Physical\anti(moststable)_ DFT_FREQ.chk --------------------------------------- # freq b3lyp/6-31g(d) 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=1,11=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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.40932 -0.32319 0.26924 C 0.55194 0.82211 -0.09257 C -1.83592 0.14079 0.38344 C 2.01059 0.45255 -0.18373 C 2.54788 -0.7518 0.016 C -2.84874 -0.29129 -0.36857 H -2.70577 -1.04493 -1.14078 H -3.85973 0.08658 -0.24099 H -2.02883 0.89969 1.14448 H -0.08973 -0.76125 1.22647 H -0.33782 -1.11926 -0.48237 H 0.23761 1.26448 -1.0499 H 0.44272 1.63489 0.64292 H 2.6727 1.28007 -0.44421 H 3.61856 -0.91316 -0.0753 H 1.95179 -1.62209 0.27685 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 -0.409325 -0.323193 0.269238 2 6 0 0.551942 0.822107 -0.092571 3 6 0 -1.835918 0.140788 0.383443 4 6 0 2.010585 0.452552 -0.183730 5 6 0 2.547878 -0.751805 0.015999 6 6 0 -2.848744 -0.291287 -0.368574 7 1 0 -2.705773 -1.044932 -1.140784 8 1 0 -3.859730 0.086581 -0.240989 9 1 0 -2.028831 0.899691 1.144480 10 1 0 -0.089734 -0.761253 1.226468 11 1 0 -0.337825 -1.119257 -0.482370 12 1 0 0.237609 1.264480 -1.049896 13 1 0 0.442716 1.634893 0.642917 14 1 0 2.672697 1.280067 -0.444207 15 1 0 3.618563 -0.913164 -0.075298 16 1 0 1.951792 -1.622087 0.276851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538392 0.000000 3 C 1.504489 2.528371 0.000000 4 C 2.581264 1.507488 3.900572 0.000000 5 C 2.998814 2.544159 4.488808 1.333811 0.000000 6 C 2.521624 3.588940 1.333430 4.919404 5.429871 7 H 2.789757 3.898371 2.117982 5.040084 5.387478 8 H 3.511915 4.475029 2.118649 5.881991 6.467331 9 H 2.210044 2.862989 1.091937 4.275623 4.994714 10 H 1.100147 2.158388 2.138581 2.805944 2.902123 11 H 1.097154 2.170835 2.140474 2.841620 2.951385 12 H 2.163179 1.100441 2.759829 2.133756 3.246364 13 H 2.167882 1.101587 2.737124 2.130607 3.243618 14 H 3.546590 2.197948 4.723406 1.091339 2.087073 15 H 4.085420 3.523582 5.574282 2.112471 1.086619 16 H 2.694820 2.840798 4.179214 2.125963 1.086625 6 7 8 9 10 6 C 0.000000 7 H 1.088453 0.000000 8 H 1.086810 1.849749 0.000000 9 H 2.092849 3.076075 2.435747 0.000000 10 H 3.221360 3.539493 4.133416 2.554516 0.000000 11 H 2.646355 2.458904 3.730433 3.095528 1.763475 12 H 3.522809 3.742345 4.339351 3.175705 3.064732 13 H 3.945503 4.502892 4.657210 2.626906 2.523005 14 H 5.741183 5.900744 6.643667 4.977246 3.819577 15 H 6.503753 6.414815 7.546643 6.055358 3.933083 16 H 5.023220 4.902622 6.079596 4.791399 2.410526 11 12 13 14 15 11 H 0.000000 12 H 2.517025 0.000000 13 H 3.075851 1.744961 0.000000 14 H 3.849864 2.509334 2.506103 0.000000 15 H 3.982611 4.137974 4.134542 2.416820 0.000000 16 H 2.464061 3.609841 3.608217 3.076057 1.845185 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -0.409325 -0.323193 0.269238 2 6 0 0.551942 0.822107 -0.092571 3 6 0 -1.835918 0.140788 0.383443 4 6 0 2.010585 0.452552 -0.183730 5 6 0 2.547878 -0.751805 0.015999 6 6 0 -2.848744 -0.291287 -0.368574 7 1 0 -2.705773 -1.044932 -1.140784 8 1 0 -3.859730 0.086581 -0.240989 9 1 0 -2.028831 0.899691 1.144480 10 1 0 -0.089734 -0.761253 1.226468 11 1 0 -0.337825 -1.119257 -0.482370 12 1 0 0.237609 1.264480 -1.049896 13 1 0 0.442716 1.634893 0.642916 14 1 0 2.672697 1.280067 -0.444207 15 1 0 3.618563 -0.913164 -0.075298 16 1 0 1.951792 -1.622087 0.276851 --------------------------------------------------------------------- Rotational constants (GHZ): 11.4603874 1.5218896 1.4269963 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.9440438819 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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) 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) 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=19751963. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.610788744 A.U. after 13 cycles Convg = 0.8552D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=19461511. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 5.80D+01 3.59D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 4.80D+00 5.13D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 2.83D-02 3.16D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 4.03D-05 9.54D-04. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 2.51D-08 2.72D-05. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 1.32D-11 4.63D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 8.61D-15 1.62D-08. Inverted reduced A of dimension 263 with in-core refinement. Isotropic polarizability for W= 0.000000 61.97 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18894 -10.18761 -10.18687 -10.18577 -10.17558 Alpha occ. eigenvalues -- -10.17417 -0.80963 -0.76643 -0.70678 -0.64008 Alpha occ. eigenvalues -- -0.55567 -0.53730 -0.47484 -0.46011 -0.43096 Alpha occ. eigenvalues -- -0.42405 -0.39770 -0.36042 -0.35649 -0.34086 Alpha occ. eigenvalues -- -0.33025 -0.25304 -0.25009 Alpha virt. eigenvalues -- 0.02432 0.02757 0.10510 0.11998 0.12694 Alpha virt. eigenvalues -- 0.13812 0.15050 0.16868 0.18443 0.18976 Alpha virt. eigenvalues -- 0.19801 0.21405 0.23210 0.30417 0.30908 Alpha virt. eigenvalues -- 0.37352 0.37845 0.49764 0.50613 0.52958 Alpha virt. eigenvalues -- 0.55193 0.56642 0.57381 0.62330 0.63598 Alpha virt. eigenvalues -- 0.65239 0.67179 0.67788 0.68376 0.70000 Alpha virt. eigenvalues -- 0.71567 0.75676 0.83136 0.85391 0.86154 Alpha virt. eigenvalues -- 0.86973 0.89042 0.89853 0.90928 0.93204 Alpha virt. eigenvalues -- 0.94109 0.95628 0.98070 1.04093 1.08288 Alpha virt. eigenvalues -- 1.11852 1.15892 1.21044 1.24723 1.35065 Alpha virt. eigenvalues -- 1.42963 1.47691 1.50916 1.61031 1.64278 Alpha virt. eigenvalues -- 1.70458 1.72807 1.78578 1.87389 1.90037 Alpha virt. eigenvalues -- 1.91149 1.92688 1.97658 2.01992 2.04683 Alpha virt. eigenvalues -- 2.09603 2.13764 2.16663 2.24109 2.30976 Alpha virt. eigenvalues -- 2.32302 2.35546 2.46105 2.47551 2.47770 Alpha virt. eigenvalues -- 2.55621 2.59634 2.77424 2.79482 2.91568 Alpha virt. eigenvalues -- 2.93612 4.10145 4.12634 4.19995 4.27528 Alpha virt. eigenvalues -- 4.38850 4.54442 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.022464 0.366160 0.393335 -0.036965 -0.008147 -0.033174 2 C 0.366160 5.054046 -0.041132 0.379143 -0.044874 -0.001565 3 C 0.393335 -0.041132 4.770763 0.003765 0.000475 0.685197 4 C -0.036965 0.379143 0.003765 4.782414 0.694002 -0.000019 5 C -0.008147 -0.044874 0.000475 0.694002 5.006488 -0.000001 6 C -0.033174 -0.001565 0.685197 -0.000019 -0.000001 5.007668 7 H -0.012390 0.000216 -0.035095 -0.000009 -0.000001 0.368726 8 H 0.004905 -0.000099 -0.024613 0.000002 0.000000 0.365293 9 H -0.056454 -0.002153 0.366412 -0.000006 -0.000001 -0.047499 10 H 0.366953 -0.043050 -0.034238 -0.002287 0.002175 0.000864 11 H 0.369638 -0.035392 -0.038659 -0.002009 0.002001 -0.006325 12 H -0.037573 0.361519 0.000422 -0.033443 0.000578 0.001554 13 H -0.040237 0.363950 -0.002399 -0.034578 0.000692 0.000166 14 H 0.003964 -0.050836 -0.000113 0.365566 -0.048085 0.000000 15 H -0.000034 0.005584 -0.000006 -0.024080 0.364651 0.000000 16 H 0.006261 -0.014758 -0.000010 -0.034265 0.368608 -0.000001 7 8 9 10 11 12 1 C -0.012390 0.004905 -0.056454 0.366953 0.369638 -0.037573 2 C 0.000216 -0.000099 -0.002153 -0.043050 -0.035392 0.361519 3 C -0.035095 -0.024613 0.366412 -0.034238 -0.038659 0.000422 4 C -0.000009 0.000002 -0.000006 -0.002287 -0.002009 -0.033443 5 C -0.000001 0.000000 -0.000001 0.002175 0.002001 0.000578 6 C 0.368726 0.365293 -0.047499 0.000864 -0.006325 0.001554 7 H 0.574178 -0.043704 0.006130 0.000165 0.006917 0.000084 8 H -0.043704 0.568808 -0.008213 -0.000210 0.000057 -0.000048 9 H 0.006130 -0.008213 0.611033 -0.002112 0.005295 -0.000139 10 H 0.000165 -0.000210 -0.002112 0.599838 -0.038809 0.006236 11 H 0.006917 0.000057 0.005295 -0.038809 0.590937 -0.005907 12 H 0.000084 -0.000048 -0.000139 0.006236 -0.005907 0.595143 13 H 0.000020 0.000005 0.004306 -0.005607 0.005713 -0.040589 14 H 0.000000 0.000000 0.000001 -0.000006 -0.000004 -0.001259 15 H 0.000000 0.000000 0.000000 -0.000025 -0.000022 -0.000143 16 H 0.000001 0.000000 0.000005 0.001725 0.001550 0.000175 13 14 15 16 1 C -0.040237 0.003964 -0.000034 0.006261 2 C 0.363950 -0.050836 0.005584 -0.014758 3 C -0.002399 -0.000113 -0.000006 -0.000010 4 C -0.034578 0.365566 -0.024080 -0.034265 5 C 0.000692 -0.048085 0.364651 0.368608 6 C 0.000166 0.000000 0.000000 -0.000001 7 H 0.000020 0.000000 0.000000 0.000001 8 H 0.000005 0.000000 0.000000 0.000000 9 H 0.004306 0.000001 0.000000 0.000005 10 H -0.005607 -0.000006 -0.000025 0.001725 11 H 0.005713 -0.000004 -0.000022 0.001550 12 H -0.040589 -0.001259 -0.000143 0.000175 13 H 0.605362 -0.001289 -0.000150 0.000187 14 H -0.001289 0.610859 -0.008910 0.006046 15 H -0.000150 -0.008910 0.571006 -0.044284 16 H 0.000187 0.006046 -0.044284 0.570206 Mulliken atomic charges: 1 1 C -0.308706 2 C -0.296758 3 C -0.044105 4 C -0.057230 5 C -0.338561 6 C -0.340883 7 H 0.134762 8 H 0.137817 9 H 0.123394 10 H 0.148387 11 H 0.145019 12 H 0.153389 13 H 0.144447 14 H 0.124064 15 H 0.136412 16 H 0.138553 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.015300 2 C 0.001078 3 C 0.079289 4 C 0.066834 5 C -0.063597 6 C -0.068305 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.070490 2 C 0.107640 3 C 0.092024 4 C 0.093109 5 C -0.123716 6 C -0.106652 7 H 0.018122 8 H 0.014172 9 H -0.015036 10 H -0.038920 11 H -0.033987 12 H -0.041335 13 H -0.046131 14 H -0.032906 15 H 0.014656 16 H 0.028468 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.002417 2 C 0.020175 3 C 0.076988 4 C 0.060203 5 C -0.080592 6 C -0.074359 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 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 861.1468 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0448 Y= 0.3140 Z= 0.0657 Tot= 0.3239 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.9712 YY= -37.2036 ZZ= -39.1426 XY= -0.0801 XZ= -0.0987 YZ= 0.6910 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1346 YY= 0.9022 ZZ= -1.0368 XY= -0.0801 XZ= -0.0987 YZ= 0.6910 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6130 YYY= 0.3421 ZZZ= 0.6255 XYY= 3.2214 XXY= 2.1809 XXZ= -2.7113 XZZ= -2.9365 YZZ= 0.6507 YYZ= 0.0024 XYZ= -4.2677 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -902.5888 YYYY= -147.9956 ZZZZ= -80.2464 XXXY= -10.3460 XXXZ= -1.0826 YYYX= 0.4258 YYYZ= 1.1371 ZZZX= 0.1831 ZZZY= 0.9574 XXYY= -183.5650 XXZZ= -184.3769 YYZZ= -36.7081 XXYZ= 4.9321 YYXZ= 0.8764 ZZXY= 1.9868 N-N= 2.139440438819D+02 E-N=-9.698559464880D+02 KE= 2.322210892584D+02 Exact polarizability: 82.965 -3.878 59.027 5.664 2.932 43.912 Approx polarizability: 100.476 -6.494 91.286 12.176 4.795 66.125 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 --- -17.5009 -7.9051 -0.0011 -0.0006 -0.0005 13.1834 Low frequencies --- 83.2621 96.4599 163.1574 Diagonal vibrational polarizability: 1.3884249 1.6057582 3.4573011 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 -- 83.2300 96.4580 163.1550 Red. masses -- 2.4779 2.6127 1.6159 Frc consts -- 0.0101 0.0143 0.0253 IR Inten -- 0.0540 0.0812 0.1716 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.11 0.10 0.00 -0.02 0.24 -0.01 -0.03 0.06 2 6 0.04 0.08 0.11 -0.05 -0.03 0.04 -0.03 -0.06 -0.12 3 6 -0.02 0.10 -0.09 -0.02 -0.05 0.09 0.00 0.01 0.02 4 6 0.02 -0.01 0.05 -0.06 -0.01 -0.11 0.01 0.04 0.14 5 6 -0.07 -0.09 -0.15 -0.01 0.02 -0.06 0.03 0.01 -0.09 6 6 0.04 -0.18 -0.01 0.13 0.08 -0.18 0.00 0.04 0.00 7 1 0.12 -0.39 0.21 0.28 0.19 -0.26 -0.02 0.01 0.02 8 1 0.01 -0.20 -0.17 0.11 0.08 -0.34 0.02 0.10 -0.04 9 1 -0.10 0.30 -0.32 -0.15 -0.14 0.15 0.02 0.04 -0.01 10 1 -0.09 0.19 0.17 0.00 0.16 0.31 0.02 0.11 0.11 11 1 0.07 0.05 0.18 0.06 -0.13 0.36 -0.03 -0.14 0.17 12 1 0.04 0.12 0.13 -0.17 -0.13 0.03 0.04 -0.31 -0.26 13 1 0.11 0.06 0.13 0.02 0.04 -0.03 -0.18 0.11 -0.33 14 1 0.07 -0.02 0.16 -0.11 -0.03 -0.29 0.02 0.14 0.51 15 1 -0.09 -0.15 -0.20 -0.02 0.02 -0.19 0.06 0.09 0.11 16 1 -0.13 -0.08 -0.27 0.04 0.04 0.12 0.01 -0.10 -0.46 4 5 6 A A A Frequencies -- 194.6986 316.0697 425.4881 Red. masses -- 2.3571 2.5482 2.1066 Frc consts -- 0.0526 0.1500 0.2247 IR Inten -- 0.1262 0.4179 1.1528 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.10 0.05 0.10 -0.16 0.00 -0.09 0.00 -0.08 2 6 -0.01 -0.12 0.10 -0.07 -0.03 0.03 -0.07 -0.06 -0.02 3 6 -0.03 0.09 -0.10 0.18 0.01 -0.07 0.00 0.15 0.12 4 6 0.01 -0.01 -0.03 -0.08 0.08 -0.01 -0.08 -0.04 0.01 5 6 0.20 0.08 -0.04 -0.19 0.04 0.02 0.03 0.00 0.01 6 6 -0.09 0.05 0.01 0.09 0.05 0.03 0.18 -0.03 0.01 7 1 -0.22 -0.19 0.21 -0.09 -0.21 0.25 0.53 -0.10 0.13 8 1 -0.03 0.25 -0.10 0.19 0.35 -0.08 0.07 -0.23 -0.28 9 1 0.07 0.33 -0.32 0.34 0.28 -0.30 0.00 0.19 0.06 10 1 -0.19 -0.09 0.10 0.09 -0.14 0.00 0.01 -0.26 -0.24 11 1 -0.07 -0.12 0.08 0.11 -0.14 -0.02 -0.33 0.15 -0.27 12 1 -0.06 -0.04 0.16 -0.17 -0.01 0.07 -0.05 0.02 0.01 13 1 0.01 -0.18 0.17 -0.16 -0.10 0.09 -0.05 -0.09 0.03 14 1 -0.13 0.06 -0.13 -0.06 0.06 -0.01 -0.11 0.00 0.07 15 1 0.22 0.23 -0.15 -0.21 -0.08 0.04 0.06 0.15 0.06 16 1 0.36 0.00 0.07 -0.29 0.11 0.02 0.12 -0.08 -0.06 7 8 9 A A A Frequencies -- 555.3097 562.5400 645.2912 Red. masses -- 2.4221 1.2308 1.5187 Frc consts -- 0.4401 0.2295 0.3726 IR Inten -- 1.2627 8.6647 8.2769 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.08 0.03 -0.01 -0.01 -0.02 0.00 0.00 0.00 2 6 0.11 -0.12 0.00 0.01 -0.02 0.03 0.01 0.08 -0.02 3 6 -0.09 0.05 0.05 0.00 0.02 0.00 -0.07 -0.12 0.12 4 6 0.20 0.14 -0.09 0.03 0.04 0.12 0.05 0.00 0.00 5 6 -0.06 0.06 0.00 -0.01 0.00 -0.04 0.02 -0.02 0.00 6 6 -0.02 -0.01 -0.01 0.01 0.00 0.00 -0.03 0.01 -0.03 7 1 0.14 0.01 -0.01 0.05 0.02 -0.01 -0.10 -0.33 0.28 8 1 -0.08 -0.14 -0.11 -0.01 -0.06 0.01 0.08 0.47 -0.50 9 1 -0.12 0.02 0.07 0.00 -0.01 0.03 -0.02 0.23 -0.21 10 1 -0.15 -0.18 0.00 -0.06 -0.12 -0.05 0.22 -0.15 -0.14 11 1 -0.25 -0.07 0.00 -0.03 0.05 -0.09 -0.05 0.15 -0.16 12 1 -0.01 -0.07 0.07 0.17 -0.31 -0.17 0.05 0.04 -0.05 13 1 0.09 -0.17 0.05 -0.23 0.18 -0.23 0.04 0.11 -0.06 14 1 0.18 0.19 0.03 -0.03 -0.05 -0.34 0.08 -0.04 -0.02 15 1 -0.11 -0.37 0.26 -0.09 -0.17 -0.58 0.01 -0.05 -0.02 16 1 -0.48 0.31 -0.11 -0.01 0.12 0.38 0.01 0.00 0.02 10 11 12 A A A Frequencies -- 794.7988 925.4835 933.5469 Red. masses -- 1.2516 2.7811 1.3480 Frc consts -- 0.4658 1.4035 0.6922 IR Inten -- 0.5526 8.1300 31.6788 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 -0.08 0.10 0.08 -0.02 -0.01 0.00 0.01 2 6 -0.01 0.00 -0.08 0.23 -0.19 -0.01 -0.02 0.01 -0.01 3 6 -0.01 -0.01 0.04 -0.04 0.00 0.03 0.01 0.00 0.00 4 6 0.02 0.02 0.07 -0.15 -0.01 0.02 0.01 -0.01 -0.05 5 6 0.01 0.00 0.00 -0.13 0.10 0.02 0.03 0.03 0.16 6 6 0.01 0.01 0.01 -0.05 -0.03 0.00 0.02 0.00 -0.01 7 1 0.12 -0.01 0.06 -0.02 0.05 -0.07 -0.07 -0.04 0.01 8 1 -0.01 0.01 -0.13 -0.01 0.17 -0.22 0.02 -0.02 0.11 9 1 0.08 0.03 0.02 -0.13 0.03 -0.01 -0.03 0.00 -0.02 10 1 0.07 0.46 0.11 0.17 0.03 -0.06 0.01 -0.03 -0.01 11 1 -0.02 -0.37 0.30 0.01 0.06 -0.01 -0.06 0.03 -0.01 12 1 0.12 0.43 0.08 0.40 -0.03 0.00 -0.06 0.02 0.01 13 1 -0.07 -0.33 0.27 0.40 -0.17 0.00 -0.01 -0.01 0.01 14 1 0.01 -0.01 -0.07 -0.26 0.07 0.01 0.02 0.01 0.03 15 1 -0.02 -0.08 -0.24 -0.11 0.42 -0.25 -0.07 -0.20 -0.67 16 1 0.00 0.04 0.13 0.09 -0.07 -0.10 -0.09 -0.13 -0.64 13 14 15 A A A Frequencies -- 938.5735 944.4434 1006.9709 Red. masses -- 1.4055 1.7149 1.4956 Frc consts -- 0.7295 0.9013 0.8935 IR Inten -- 30.1904 5.8364 0.2512 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.04 0.00 -0.10 0.13 -0.01 -0.01 -0.09 0.09 2 6 0.03 0.01 0.00 -0.01 -0.09 -0.01 0.04 0.06 -0.10 3 6 -0.04 -0.01 0.04 0.05 -0.08 0.02 -0.01 0.05 0.00 4 6 -0.01 0.00 0.00 -0.01 0.00 0.02 0.03 0.03 0.04 5 6 -0.03 0.00 0.00 0.02 0.01 -0.03 -0.06 -0.01 0.00 6 6 -0.02 0.13 -0.10 0.12 0.02 -0.06 0.03 -0.04 -0.02 7 1 0.03 -0.44 0.46 -0.46 -0.27 0.12 -0.24 0.11 -0.21 8 1 -0.24 -0.61 0.29 0.24 0.14 0.53 0.09 0.03 0.29 9 1 0.04 0.03 0.02 -0.17 -0.02 -0.10 -0.27 0.10 -0.13 10 1 0.08 -0.03 0.00 -0.07 0.08 -0.03 0.14 -0.28 -0.05 11 1 0.09 -0.04 0.00 -0.24 0.12 0.00 -0.36 0.00 -0.03 12 1 0.02 0.00 0.00 0.07 0.03 0.02 -0.10 0.24 0.03 13 1 0.02 0.01 0.00 0.07 -0.11 0.04 0.06 -0.11 0.10 14 1 0.04 -0.04 0.00 -0.17 0.11 -0.02 0.27 -0.17 0.00 15 1 -0.01 0.12 -0.01 0.00 -0.15 0.10 -0.02 0.31 -0.14 16 1 0.07 -0.06 0.02 -0.13 0.16 0.11 0.24 -0.17 0.15 16 17 18 A A A Frequencies -- 1015.8032 1039.5475 1042.7437 Red. masses -- 1.7996 1.1160 1.1274 Frc consts -- 1.0941 0.7105 0.7223 IR Inten -- 1.7897 14.9373 6.4345 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 0.06 0.04 -0.03 0.00 -0.02 0.03 0.00 0.01 2 6 -0.11 -0.08 -0.05 0.02 0.01 0.03 -0.01 0.00 -0.01 3 6 -0.04 0.05 0.02 -0.01 -0.06 0.05 0.00 0.05 -0.03 4 6 0.00 0.00 0.04 0.00 0.01 0.03 0.01 0.02 0.07 5 6 0.07 -0.02 -0.02 0.00 0.00 0.00 0.00 -0.01 -0.01 6 6 -0.05 -0.01 -0.02 0.01 0.01 0.00 0.00 -0.01 0.00 7 1 -0.03 0.15 -0.18 0.09 0.27 -0.24 -0.08 -0.17 0.14 8 1 -0.10 -0.15 0.05 -0.04 -0.19 0.17 0.03 0.13 -0.09 9 1 -0.19 0.23 -0.19 0.17 0.46 -0.43 -0.15 -0.30 0.28 10 1 0.49 -0.09 -0.13 -0.03 0.04 0.00 0.08 -0.02 -0.01 11 1 0.06 0.19 -0.12 -0.01 -0.06 0.05 -0.03 0.03 -0.02 12 1 -0.25 0.08 0.08 0.13 -0.04 -0.03 0.01 0.05 0.01 13 1 -0.08 -0.24 0.14 -0.04 0.06 -0.03 -0.09 -0.07 0.05 14 1 -0.17 0.12 0.00 -0.05 -0.09 -0.42 -0.07 -0.15 -0.66 15 1 0.02 -0.36 0.00 0.02 0.07 0.21 0.03 0.05 0.27 16 1 -0.16 0.17 0.10 -0.03 -0.06 -0.29 -0.04 -0.09 -0.38 19 20 21 A A A Frequencies -- 1120.1868 1149.3193 1244.9860 Red. masses -- 1.6925 1.6300 1.4348 Frc consts -- 1.2513 1.2686 1.3103 IR Inten -- 1.2923 2.2995 0.7393 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.08 -0.09 0.04 -0.11 -0.05 0.04 -0.06 -0.09 2 6 -0.05 -0.08 0.09 0.03 0.08 0.08 0.01 0.01 -0.03 3 6 -0.03 0.01 0.05 -0.05 0.09 0.04 -0.09 0.06 0.08 4 6 0.10 0.04 -0.07 -0.07 -0.04 -0.06 -0.01 0.00 0.05 5 6 -0.07 -0.03 0.02 0.04 0.01 0.00 0.01 0.00 0.00 6 6 0.02 -0.01 -0.01 0.03 -0.03 -0.03 0.06 -0.03 -0.02 7 1 -0.12 -0.04 -0.01 -0.23 -0.02 -0.08 -0.20 -0.02 -0.07 8 1 0.07 0.11 0.04 0.09 0.08 0.16 0.14 0.15 0.16 9 1 -0.17 0.05 -0.02 -0.33 0.02 0.03 -0.15 0.11 0.02 10 1 0.04 0.23 -0.01 0.32 0.13 -0.03 -0.40 0.02 0.10 11 1 0.06 -0.05 0.06 -0.12 -0.28 0.12 0.55 -0.09 -0.01 12 1 -0.17 -0.27 0.04 0.51 -0.03 -0.13 -0.40 -0.08 0.07 13 1 -0.54 -0.11 0.04 -0.30 0.16 -0.06 0.38 0.09 -0.06 14 1 0.35 -0.12 0.05 -0.14 0.08 0.12 -0.02 -0.02 -0.06 15 1 -0.01 0.34 -0.02 0.02 -0.17 0.12 0.00 -0.05 -0.02 16 1 0.26 -0.26 0.00 -0.13 0.11 -0.04 -0.03 0.02 -0.02 22 23 24 A A A Frequencies -- 1302.3513 1326.4574 1340.6948 Red. masses -- 1.3729 1.1106 1.2629 Frc consts -- 1.3720 1.1513 1.3375 IR Inten -- 1.4953 0.1108 1.9833 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.04 -0.02 0.00 0.00 0.05 0.02 0.03 0.03 2 6 0.07 0.05 -0.03 -0.03 -0.02 -0.05 0.01 -0.01 -0.01 3 6 0.02 -0.05 0.01 -0.03 -0.01 0.00 -0.02 0.05 0.05 4 6 -0.06 -0.03 0.01 0.01 0.00 -0.03 -0.04 -0.04 0.00 5 6 0.04 0.02 -0.01 -0.01 0.00 0.00 0.02 0.06 -0.01 6 6 -0.01 0.03 0.02 0.02 0.01 0.02 -0.01 -0.06 -0.07 7 1 0.08 0.00 0.07 0.11 0.02 0.04 -0.32 -0.05 -0.14 8 1 -0.04 -0.01 -0.10 0.05 0.05 0.07 0.00 -0.02 -0.03 9 1 -0.30 0.00 -0.11 -0.16 0.02 -0.06 0.65 0.05 0.23 10 1 -0.59 -0.20 0.10 -0.33 -0.20 0.07 -0.10 -0.07 0.03 11 1 -0.42 -0.14 0.11 0.49 0.22 -0.14 -0.01 0.08 -0.02 12 1 -0.23 -0.05 0.03 0.49 0.25 -0.10 0.08 0.03 -0.02 13 1 -0.35 -0.11 0.08 -0.32 -0.19 0.09 -0.20 -0.11 0.06 14 1 0.01 -0.09 0.02 -0.01 0.04 0.03 0.33 -0.33 0.05 15 1 0.02 -0.08 0.02 0.00 0.01 0.01 0.01 0.00 0.00 16 1 -0.11 0.11 -0.02 0.03 -0.03 -0.01 -0.16 0.19 -0.02 25 26 27 A A A Frequencies -- 1346.3900 1412.3494 1473.8313 Red. masses -- 1.2488 1.6073 1.1900 Frc consts -- 1.3337 1.8890 1.5230 IR Inten -- 1.5966 1.4835 1.5047 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 0.01 -0.11 -0.02 0.03 0.01 0.02 0.00 2 6 0.02 0.03 -0.02 0.19 0.03 -0.03 0.01 -0.04 0.01 3 6 -0.01 0.03 0.04 -0.01 0.00 -0.02 -0.04 -0.01 -0.01 4 6 0.04 0.05 -0.02 -0.05 -0.01 0.01 -0.07 0.08 -0.01 5 6 -0.02 -0.09 0.02 0.02 -0.01 0.00 0.00 0.03 -0.01 6 6 -0.01 -0.04 -0.04 0.01 0.00 0.00 -0.01 -0.01 -0.01 7 1 -0.22 -0.04 -0.09 0.12 0.01 0.02 0.21 -0.02 0.05 8 1 -0.01 -0.02 -0.04 0.05 0.06 0.12 0.08 0.15 0.18 9 1 0.37 0.03 0.14 0.05 0.00 0.00 0.11 -0.01 0.03 10 1 -0.21 -0.10 0.04 0.33 0.12 -0.06 0.02 -0.14 -0.07 11 1 -0.15 -0.03 0.03 0.33 0.15 -0.10 -0.04 -0.10 0.12 12 1 0.00 0.07 0.01 -0.49 -0.12 0.12 0.04 0.11 0.06 13 1 -0.15 0.00 0.00 -0.55 -0.16 0.07 0.03 0.08 -0.11 14 1 -0.53 0.50 -0.04 -0.15 0.06 0.01 0.21 -0.14 0.01 15 1 0.00 -0.02 0.01 0.01 -0.08 0.02 -0.06 -0.62 0.14 16 1 0.22 -0.26 0.03 -0.01 0.01 0.00 0.46 -0.30 0.01 28 29 30 A A A Frequencies -- 1475.8976 1503.7536 1521.3280 Red. masses -- 1.1984 1.0728 1.1084 Frc consts -- 1.5380 1.4294 1.5115 IR Inten -- 1.4200 3.5064 3.9929 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.02 0.00 -0.01 0.02 0.00 0.05 -0.07 0.01 2 6 -0.02 0.01 0.00 0.01 -0.07 0.01 0.01 -0.03 0.01 3 6 -0.10 -0.01 -0.04 0.01 0.00 0.00 -0.02 -0.01 0.00 4 6 0.03 -0.03 0.00 0.01 -0.01 0.00 -0.01 0.01 0.00 5 6 0.00 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 6 6 -0.02 -0.02 -0.03 0.00 0.00 0.00 -0.01 -0.01 -0.01 7 1 0.54 -0.04 0.11 -0.06 0.00 -0.01 0.11 0.00 0.01 8 1 0.21 0.38 0.47 -0.02 -0.04 -0.06 0.04 0.07 0.10 9 1 0.24 -0.02 0.06 -0.04 0.00 0.00 0.03 0.02 -0.01 10 1 0.04 -0.13 -0.06 0.04 -0.19 -0.11 -0.13 0.54 0.33 11 1 -0.12 -0.11 0.11 0.09 -0.13 0.16 -0.27 0.37 -0.46 12 1 0.00 -0.02 -0.02 -0.11 0.56 0.31 -0.02 0.21 0.12 13 1 0.02 0.00 0.02 -0.20 0.38 -0.48 -0.05 0.15 -0.19 14 1 -0.09 0.06 0.00 0.00 -0.01 0.00 0.02 -0.02 0.00 15 1 0.03 0.27 -0.06 0.02 0.15 -0.04 0.00 -0.03 0.01 16 1 -0.21 0.13 0.00 -0.13 0.09 0.00 0.02 -0.01 0.00 31 32 33 A A A Frequencies -- 1732.5633 1734.0179 3010.0310 Red. masses -- 4.3736 4.4471 1.0621 Frc consts -- 7.7351 7.8783 5.6697 IR Inten -- 22.8747 4.3370 20.1555 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.01 -0.06 0.00 -0.02 0.00 -0.01 0.00 2 6 0.03 -0.03 0.00 0.00 -0.02 0.00 -0.02 0.07 0.01 3 6 -0.15 -0.04 -0.08 0.32 0.08 0.18 0.00 0.00 0.00 4 6 -0.20 0.31 -0.04 -0.09 0.15 -0.02 0.00 0.00 0.00 5 6 0.15 -0.29 0.05 0.07 -0.14 0.02 0.00 0.00 0.00 6 6 0.12 0.05 0.09 -0.26 -0.10 -0.18 0.00 0.00 0.00 7 1 -0.20 0.07 0.03 0.42 -0.16 -0.05 0.00 0.00 0.00 8 1 0.04 -0.14 -0.14 -0.10 0.29 0.27 0.00 0.00 0.00 9 1 0.17 -0.06 -0.02 -0.35 0.12 0.03 0.00 0.01 0.01 10 1 0.06 -0.01 -0.02 -0.11 0.01 0.01 -0.04 0.06 -0.14 11 1 -0.06 0.00 0.01 0.16 -0.01 0.02 -0.01 0.09 0.09 12 1 0.12 -0.08 -0.05 0.08 -0.02 -0.03 0.14 -0.18 0.44 13 1 0.14 -0.05 0.05 0.08 -0.02 0.01 0.08 -0.61 -0.57 14 1 0.35 -0.08 -0.03 0.17 -0.04 -0.01 0.03 0.04 -0.01 15 1 0.26 0.30 -0.10 0.12 0.15 -0.05 0.01 0.00 0.00 16 1 -0.46 0.08 0.04 -0.23 0.04 0.01 -0.01 -0.01 0.00 34 35 36 A A A Frequencies -- 3022.1026 3036.9736 3079.2161 Red. masses -- 1.0709 1.0901 1.0983 Frc consts -- 5.7626 5.9239 6.1355 IR Inten -- 19.1418 27.8775 24.5062 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.05 -0.04 0.01 -0.03 0.00 0.00 -0.04 -0.08 2 6 0.00 0.01 0.03 0.02 0.00 0.08 0.00 0.00 -0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.01 0.01 0.00 0.00 0.00 0.01 -0.01 -0.01 8 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 9 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.02 -0.10 -0.10 10 1 0.25 -0.33 0.76 -0.07 0.09 -0.22 0.11 -0.16 0.33 11 1 0.01 -0.21 -0.22 -0.02 0.23 0.23 -0.06 0.64 0.61 12 1 -0.06 0.09 -0.18 -0.24 0.33 -0.71 0.04 -0.06 0.14 13 1 0.03 -0.24 -0.22 0.04 -0.29 -0.25 -0.01 0.11 0.10 14 1 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.01 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 37 38 39 A A A Frequencies -- 3135.2767 3139.3142 3155.7847 Red. masses -- 1.0839 1.0846 1.0660 Frc consts -- 6.2776 6.2978 6.2547 IR Inten -- 28.4526 30.7833 6.4616 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 -0.06 -0.06 0.00 0.00 0.00 0.00 0.02 0.02 4 6 0.00 0.00 0.00 -0.05 -0.06 0.02 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 6 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.04 -0.03 -0.04 7 1 -0.02 0.08 0.08 0.00 0.01 0.01 -0.11 0.54 0.55 8 1 0.21 -0.08 -0.03 0.02 -0.01 0.00 0.53 -0.21 -0.08 9 1 -0.17 0.66 0.66 -0.01 0.04 0.04 0.04 -0.15 -0.15 10 1 0.02 -0.02 0.05 0.00 0.00 0.01 -0.01 0.01 -0.01 11 1 -0.01 0.08 0.08 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.01 -0.01 0.01 -0.03 0.00 0.00 0.00 13 1 0.00 0.02 0.02 -0.01 0.02 0.02 0.00 0.00 0.00 14 1 -0.04 -0.05 0.01 0.59 0.73 -0.23 -0.01 -0.01 0.00 15 1 0.01 0.00 0.00 -0.21 0.03 0.02 0.01 0.00 0.00 16 1 -0.01 -0.01 0.00 0.05 0.07 -0.02 0.00 -0.01 0.00 40 41 42 A A A Frequencies -- 3168.8190 3234.2772 3242.0682 Red. masses -- 1.0644 1.1155 1.1157 Frc consts -- 6.2972 6.8752 6.9093 IR Inten -- 6.1575 22.8479 23.8909 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 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 4 6 -0.01 -0.02 0.01 0.00 0.00 0.00 0.01 0.01 0.00 5 6 -0.03 0.06 -0.01 0.00 0.00 0.00 0.09 0.04 -0.02 6 6 0.00 0.00 0.00 -0.07 0.06 0.04 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.07 -0.42 -0.43 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.73 -0.27 -0.09 0.01 0.00 0.00 9 1 0.00 0.00 0.00 0.02 -0.07 -0.07 0.00 0.00 0.00 10 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 11 1 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.01 12 1 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.12 0.15 -0.05 0.00 0.00 0.00 -0.06 -0.07 0.02 15 1 0.67 -0.09 -0.06 0.01 0.00 0.00 -0.69 0.11 0.06 16 1 -0.40 -0.56 0.17 0.00 0.01 0.00 -0.38 -0.56 0.17 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 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 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 157.476461185.855531264.71332 X 0.99999 -0.00321 0.00269 Y 0.00314 0.99966 0.02605 Z -0.00277 -0.02605 0.99966 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.55001 0.07304 0.06848 Rotational constants (GHZ): 11.46039 1.52189 1.42700 Zero-point vibrational energy 374384.1 (Joules/Mol) 89.47996 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 119.75 138.78 234.74 280.13 454.75 (Kelvin) 612.18 798.97 809.37 928.43 1143.54 1331.56 1343.16 1350.40 1358.84 1448.80 1461.51 1495.68 1500.27 1611.70 1653.61 1791.25 1873.79 1908.47 1928.96 1937.15 2032.05 2120.51 2123.48 2163.56 2188.85 2492.77 2494.86 4330.76 4348.13 4369.52 4430.30 4510.96 4516.77 4540.46 4559.22 4653.40 4664.61 Zero-point correction= 0.142595 (Hartree/Particle) Thermal correction to Energy= 0.149848 Thermal correction to Enthalpy= 0.150792 Thermal correction to Gibbs Free Energy= 0.111306 Sum of electronic and zero-point Energies= -234.468193 Sum of electronic and thermal Energies= -234.460941 Sum of electronic and thermal Enthalpies= -234.459997 Sum of electronic and thermal Free Energies= -234.499482 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 94.031 25.410 83.104 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.960 Vibrational 92.253 19.448 17.015 Vibration 1 0.600 1.961 3.813 Vibration 2 0.603 1.952 3.525 Vibration 3 0.623 1.888 2.513 Vibration 4 0.635 1.847 2.183 Vibration 5 0.703 1.643 1.330 Vibration 6 0.787 1.415 0.874 Vibration 7 0.911 1.128 0.533 Vibration 8 0.918 1.112 0.519 Q Log10(Q) Ln(Q) Total Bot 0.634986D-51 -51.197236 -117.885992 Total V=0 0.246576D+15 14.391951 33.138691 Vib (Bot) 0.124882D-63 -63.903499 -147.143245 Vib (Bot) 1 0.247313D+01 0.393247 0.905485 Vib (Bot) 2 0.212907D+01 0.328190 0.755685 Vib (Bot) 3 0.123789D+01 0.092681 0.213407 Vib (Bot) 4 0.102617D+01 0.011221 0.025837 Vib (Bot) 5 0.596141D+00 -0.224651 -0.517278 Vib (Bot) 6 0.410941D+00 -0.386221 -0.889307 Vib (Bot) 7 0.281161D+00 -0.551044 -1.268827 Vib (Bot) 8 0.275603D+00 -0.559716 -1.288794 Vib (V=0) 0.484939D+02 1.685687 3.881438 Vib (V=0) 1 0.302317D+01 0.480462 1.106305 Vib (V=0) 2 0.268699D+01 0.429266 0.988422 Vib (V=0) 3 0.183505D+01 0.263649 0.607074 Vib (V=0) 4 0.164150D+01 0.215242 0.495613 Vib (V=0) 5 0.127806D+01 0.106553 0.245347 Vib (V=0) 6 0.114720D+01 0.059640 0.137327 Vib (V=0) 7 0.107363D+01 0.030855 0.071046 Vib (V=0) 8 0.107093D+01 0.029760 0.068524 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.173967D+06 5.240466 12.066619 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020881 -0.000051698 0.000019144 2 6 -0.000034181 0.000047671 -0.000008890 3 6 -0.000033058 0.000010781 -0.000014852 4 6 0.000029376 -0.000014849 -0.000004114 5 6 -0.000007059 0.000020806 -0.000007405 6 6 0.000008703 0.000005985 0.000015102 7 1 -0.000000623 -0.000009631 0.000000377 8 1 -0.000012003 -0.000006683 -0.000005172 9 1 0.000014774 0.000000931 0.000007146 10 1 0.000007149 0.000006393 -0.000002248 11 1 -0.000008173 0.000014505 -0.000000429 12 1 0.000000176 -0.000013601 -0.000000705 13 1 0.000005158 -0.000011750 -0.000001872 14 1 -0.000000721 0.000012538 -0.000002206 15 1 0.000007239 -0.000007529 -0.000000857 16 1 0.000002361 -0.000003871 0.000006982 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051698 RMS 0.000015845 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. Eigenvalues --- 0.00064 0.00094 0.00163 0.00343 0.01036 Eigenvalues --- 0.01378 0.01755 0.02721 0.03181 0.03560 Eigenvalues --- 0.04679 0.04904 0.05457 0.06203 0.06436 Eigenvalues --- 0.07388 0.07812 0.08706 0.09647 0.11686 Eigenvalues --- 0.11893 0.14347 0.14582 0.17069 0.18576 Eigenvalues --- 0.20194 0.20890 0.23633 0.31393 0.43061 Eigenvalues --- 0.49184 0.58649 0.63430 0.73085 0.75252 Eigenvalues --- 0.77768 0.81501 0.85130 0.95358 0.96564 Eigenvalues --- 1.47987 1.48284 Angle between quadratic step and forces= 82.44 degrees. Linear search not attempted -- first point. TrRot= 0.000001 0.000000 0.000002 0.000001 -0.000003 0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.77351 0.00002 0.00000 -0.00002 -0.00002 -0.77354 Y1 -0.61075 -0.00005 0.00000 -0.00052 -0.00052 -0.61126 Z1 0.50879 0.00002 0.00000 -0.00046 -0.00046 0.50832 X2 1.04302 -0.00003 0.00000 -0.00015 -0.00015 1.04287 Y2 1.55356 0.00005 0.00000 -0.00025 -0.00024 1.55331 Z2 -0.17493 -0.00001 0.00000 -0.00030 -0.00029 -0.17523 X3 -3.46938 -0.00003 0.00000 0.00005 0.00005 -3.46934 Y3 0.26605 0.00001 0.00000 -0.00008 -0.00009 0.26596 Z3 0.72460 -0.00001 0.00000 0.00009 0.00009 0.72469 X4 3.79946 0.00003 0.00000 0.00008 0.00008 3.79953 Y4 0.85520 -0.00001 0.00000 0.00009 0.00009 0.85529 Z4 -0.34720 0.00000 0.00000 -0.00006 -0.00005 -0.34725 X5 4.81479 -0.00001 0.00000 0.00033 0.00033 4.81512 Y5 -1.42070 0.00002 0.00000 0.00031 0.00032 -1.42039 Z5 0.03023 -0.00001 0.00000 0.00052 0.00054 0.03077 X6 -5.38335 0.00001 0.00000 -0.00027 -0.00026 -5.38361 Y6 -0.55045 0.00001 0.00000 0.00045 0.00044 -0.55001 Z6 -0.69650 0.00002 0.00000 0.00023 0.00022 -0.69629 X7 -5.11317 0.00000 0.00000 -0.00061 -0.00060 -5.11377 Y7 -1.97464 -0.00001 0.00000 0.00050 0.00049 -1.97415 Z7 -2.15577 0.00000 0.00000 0.00009 0.00008 -2.15569 X8 -7.29383 -0.00001 0.00000 -0.00022 -0.00022 -7.29405 Y8 0.16361 -0.00001 0.00000 0.00060 0.00059 0.16421 Z8 -0.45540 -0.00001 0.00000 0.00036 0.00034 -0.45507 X9 -3.83393 0.00001 0.00000 0.00078 0.00077 -3.83316 Y9 1.70017 0.00000 0.00000 -0.00024 -0.00024 1.69993 Z9 2.16275 0.00001 0.00000 0.00044 0.00043 2.16319 X10 -0.16957 0.00001 0.00000 0.00028 0.00028 -0.16929 Y10 -1.43856 0.00001 0.00000 -0.00094 -0.00094 -1.43950 Z10 2.31769 0.00000 0.00000 -0.00079 -0.00079 2.31690 X11 -0.63840 -0.00001 0.00000 -0.00048 -0.00047 -0.63887 Y11 -2.11509 0.00001 0.00000 0.00001 0.00001 -2.11508 Z11 -0.91155 0.00000 0.00000 -0.00101 -0.00101 -0.91256 X12 0.44902 0.00000 0.00000 -0.00010 -0.00010 0.44891 Y12 2.38952 -0.00001 0.00000 -0.00045 -0.00045 2.38907 Z12 -1.98402 0.00000 0.00000 -0.00037 -0.00037 -1.98438 X13 0.83661 0.00001 0.00000 -0.00035 -0.00036 0.83626 Y13 3.08950 -0.00001 0.00000 -0.00039 -0.00039 3.08911 Z13 1.21494 0.00000 0.00000 -0.00022 -0.00022 1.21472 X14 5.05066 0.00000 0.00000 -0.00020 -0.00020 5.05047 Y14 2.41898 0.00001 0.00000 0.00027 0.00028 2.41925 Z14 -0.83943 0.00000 0.00000 -0.00028 -0.00026 -0.83969 X15 6.83809 0.00001 0.00000 0.00038 0.00038 6.83847 Y15 -1.72563 -0.00001 0.00000 0.00034 0.00035 -1.72528 Z15 -0.14229 0.00000 0.00000 0.00075 0.00077 -0.14152 X16 3.68835 0.00000 0.00000 0.00049 0.00049 3.68884 Y16 -3.06530 0.00000 0.00000 0.00031 0.00031 -3.06499 Z16 0.52317 0.00001 0.00000 0.00097 0.00098 0.52415 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.001009 0.001800 YES RMS Displacement 0.000440 0.001200 YES Predicted change in Energy=-2.183568D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CH-LAPTOP-27-0|Freq|RB3LYP|6-31G(d)|C6H10|CAS07|11-Feb-2010|0 ||# freq b3lyp/6-31g(d) geom=connectivity||Title Card Required||0,1|C, -0.40932475,-0.32319258,0.26923764|C,0.55194231,0.82210711,-0.09257097 |C,-1.83591764,0.14078825,0.38344281|C,2.0105851,0.45255229,-0.1837296 2|C,2.54787784,-0.75180465,0.01599911|C,-2.84874354,-0.29128701,-0.368 57398|H,-2.70577297,-1.04493244,-1.1407838|H,-3.85973037,0.08658103,-0 .24098926|H,-2.02883094,0.89969116,1.14447961|H,-0.08973392,-0.7612528 7,1.22646769|H,-0.33782495,-1.11925748,-0.48237021|H,0.23760894,1.2644 8046,-1.04989589|H,0.44271636,1.63489335,0.6429165|H,2.6726968,1.28006 719,-0.44420695|H,3.61856347,-0.91316396,-0.07529834|H,1.95179166,-1.6 2208693,0.27685072||Version=IA32W-G09RevA.02|State=1-A|HF=-234.6107887 |RMSD=8.552e-009|RMSF=1.584e-005|ZeroPoint=0.1425954|Thermal=0.1498476 |Dipole=0.0176214,0.1235431,0.025844|DipoleDeriv=-0.0211932,-0.0106528 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it. -- Doug Larson Job cpu time: 0 days 0 hours 16 minutes 27.0 seconds. File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 11 15:10:21 2010.