Entering Link 1 = C:\G09W\l1.exe PID= 6844. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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 B.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: IA32W-G09RevB.01 12-Aug-2010 09-Feb-2012 ****************************************** %rwf=COPE_PROD_ANTI_2_FREQ_JA2209.rwf %mem=400MB %NoSave %chk=\\icfs16.cc.ic.ac.uk\ja2209\COMPLABS\Module3\CopeProducts\DFT631G\COPE_PROD _GAU_3_FREQ_JA2209.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 -2.58639 -0.68342 0.18463 H -3.02219 -1.67596 0.10448 H -3.18581 0.06921 0.69404 C -1.38377 -0.40039 -0.31746 H -0.81566 -1.18748 -0.81415 C -0.71383 0.94452 -0.24276 H -0.57379 1.34248 -1.26005 H -1.36594 1.65318 0.28277 C 0.66748 0.90787 0.45978 H 1.01224 1.94576 0.57926 H 0.55322 0.49125 1.46808 C 1.70698 0.13048 -0.30167 H 1.93416 0.50219 -1.30333 C 2.34634 -0.9513 0.14562 H 2.15199 -1.36015 1.13528 H 3.09087 -1.4671 -0.45517 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 -2.586388 -0.683417 0.184627 2 1 0 -3.022188 -1.675957 0.104479 3 1 0 -3.185805 0.069206 0.694039 4 6 0 -1.383766 -0.400385 -0.317464 5 1 0 -0.815663 -1.187483 -0.814153 6 6 0 -0.713825 0.944522 -0.242760 7 1 0 -0.573787 1.342480 -1.260046 8 1 0 -1.365936 1.653179 0.282768 9 6 0 0.667475 0.907867 0.459784 10 1 0 1.012236 1.945756 0.579255 11 1 0 0.553215 0.491250 1.468077 12 6 0 1.706984 0.130479 -0.301674 13 1 0 1.934162 0.502194 -1.303334 14 6 0 2.346338 -0.951295 0.145621 15 1 0 2.151994 -1.360151 1.135283 16 1 0 3.090866 -1.467099 -0.455170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086960 0.000000 3 H 1.088689 1.849309 0.000000 4 C 1.333605 2.118855 2.119198 0.000000 5 H 2.094543 2.439517 3.077578 1.090396 0.000000 6 C 2.517804 3.509419 2.784682 1.504386 2.209594 7 H 3.200297 4.119170 3.501759 2.140585 2.580317 8 H 2.637957 3.722647 2.447455 2.139561 3.094414 9 C 3.632564 4.518407 3.950442 2.554061 2.865852 10 H 4.474190 5.442315 4.599800 3.471211 3.885870 11 H 3.589456 4.397692 3.841553 2.781198 3.146513 12 C 4.396812 5.078704 4.993454 3.136049 2.891955 13 H 4.904597 5.593897 5.512807 3.577043 3.264329 14 C 4.940148 5.417370 5.652149 3.798898 3.312884 15 H 4.879957 5.285305 5.543452 3.941221 3.554870 16 H 5.766690 6.142170 6.563346 4.602084 3.932941 6 7 8 9 10 6 C 0.000000 7 H 1.101296 0.000000 8 H 1.097098 1.761905 0.000000 9 C 1.550129 2.165049 2.172921 0.000000 10 H 2.158116 2.502487 2.414375 1.100158 0.000000 11 H 2.176651 3.072032 2.537356 1.096941 1.765302 12 C 2.554692 2.754876 3.478940 1.504902 2.133997 13 H 2.886573 2.645328 3.838116 2.208541 2.545184 14 C 3.620713 3.970445 4.536857 2.524631 3.218815 15 H 3.927269 4.524566 4.709859 2.793564 3.540796 16 H 4.509624 4.687349 5.490334 3.514318 4.127750 11 12 13 14 15 11 H 0.000000 12 C 2.143212 0.000000 13 H 3.096426 1.092293 0.000000 14 C 2.654264 1.333822 2.093320 0.000000 15 H 2.468711 2.117748 3.076139 1.088285 0.000000 16 H 3.738139 2.119185 2.436280 1.086888 1.849989 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 -2.586388 -0.683417 0.184627 2 1 0 -3.022188 -1.675957 0.104479 3 1 0 -3.185805 0.069206 0.694039 4 6 0 -1.383766 -0.400385 -0.317464 5 1 0 -0.815663 -1.187483 -0.814153 6 6 0 -0.713825 0.944522 -0.242760 7 1 0 -0.573787 1.342480 -1.260046 8 1 0 -1.365936 1.653179 0.282768 9 6 0 0.667475 0.907867 0.459784 10 1 0 1.012236 1.945756 0.579255 11 1 0 0.553215 0.491250 1.468077 12 6 0 1.706984 0.130479 -0.301674 13 1 0 1.934162 0.502194 -1.303334 14 6 0 2.346338 -0.951295 0.145621 15 1 0 2.151994 -1.360151 1.135283 16 1 0 3.090866 -1.467099 -0.455170 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1057701 1.8562654 1.6103314 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 215.6793073214 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=19751808. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611329339 A.U. after 13 cycles Convg = 0.9032D-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=19461502. 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= 5.97D+01 4.47D+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= 5.46D+00 5.47D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 3.19D-02 2.83D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 4.05D-05 9.17D-04. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 2.12D-08 1.94D-05. 15 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 9.82D-12 3.81D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 5.92D-15 8.95D-09. Inverted reduced A of dimension 258 with in-core refinement. Isotropic polarizability for W= 0.000000 62.29 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 -- -10.18778 -10.18756 -10.18744 -10.18300 -10.17670 Alpha occ. eigenvalues -- -10.17336 -0.80866 -0.76469 -0.70974 -0.62993 Alpha occ. eigenvalues -- -0.55951 -0.54247 -0.47015 -0.45620 -0.42918 Alpha occ. eigenvalues -- -0.42693 -0.39005 -0.36727 -0.36042 -0.33537 Alpha occ. eigenvalues -- -0.32803 -0.25785 -0.24531 Alpha virt. eigenvalues -- 0.01897 0.02874 0.11466 0.12530 0.13009 Alpha virt. eigenvalues -- 0.13418 0.15068 0.17380 0.18028 0.18907 Alpha virt. eigenvalues -- 0.19362 0.20125 0.23669 0.29428 0.31094 Alpha virt. eigenvalues -- 0.37093 0.37666 0.49247 0.49560 0.52631 Alpha virt. eigenvalues -- 0.53910 0.55685 0.57958 0.61596 0.62900 Alpha virt. eigenvalues -- 0.63980 0.66328 0.67688 0.68830 0.70119 Alpha virt. eigenvalues -- 0.72195 0.76130 0.83431 0.84660 0.85765 Alpha virt. eigenvalues -- 0.86510 0.88743 0.89644 0.92161 0.92667 Alpha virt. eigenvalues -- 0.93610 0.96695 0.97784 1.00044 1.07854 Alpha virt. eigenvalues -- 1.14002 1.15091 1.23569 1.27753 1.38527 Alpha virt. eigenvalues -- 1.42077 1.47740 1.51558 1.57193 1.63024 Alpha virt. eigenvalues -- 1.68434 1.71001 1.80591 1.84180 1.87285 Alpha virt. eigenvalues -- 1.89312 1.94669 1.98398 1.98788 2.05190 Alpha virt. eigenvalues -- 2.09375 2.17600 2.19312 2.23506 2.24568 Alpha virt. eigenvalues -- 2.33399 2.36191 2.43007 2.48729 2.50197 Alpha virt. eigenvalues -- 2.57097 2.61792 2.77960 2.79474 2.87493 Alpha virt. eigenvalues -- 2.89327 4.10884 4.13186 4.18459 4.33352 Alpha virt. eigenvalues -- 4.42184 4.50172 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.009172 0.366551 0.367732 0.685401 -0.045464 -0.034875 2 H 0.366551 0.569431 -0.044167 -0.026045 -0.007781 0.005046 3 H 0.367732 -0.044167 0.577877 -0.034917 0.005910 -0.012368 4 C 0.685401 -0.026045 -0.034917 4.771145 0.366789 0.395992 5 H -0.045464 -0.007781 0.005910 0.366789 0.593643 -0.058080 6 C -0.034875 0.005046 -0.012368 0.395992 -0.058080 5.066794 7 H 0.000224 -0.000217 0.000193 -0.036259 -0.001114 0.365010 8 H -0.006152 0.000048 0.007215 -0.039719 0.005396 0.363186 9 C -0.000981 -0.000119 0.000134 -0.046181 -0.003506 0.344350 10 H -0.000035 0.000003 -0.000015 0.005399 0.000061 -0.037634 11 H 0.001506 -0.000046 0.000049 -0.002275 0.000036 -0.036372 12 C 0.000197 0.000002 0.000009 -0.003544 0.008092 -0.046794 13 H -0.000007 0.000000 0.000000 -0.000439 0.000132 -0.001344 14 C 0.000122 0.000002 -0.000001 0.000576 0.002269 -0.001487 15 H -0.000009 0.000000 0.000000 0.000022 0.000054 0.000224 16 H 0.000001 0.000000 0.000000 -0.000029 0.000036 -0.000124 7 8 9 10 11 12 1 C 0.000224 -0.006152 -0.000981 -0.000035 0.001506 0.000197 2 H -0.000217 0.000048 -0.000119 0.000003 -0.000046 0.000002 3 H 0.000193 0.007215 0.000134 -0.000015 0.000049 0.000009 4 C -0.036259 -0.039719 -0.046181 0.005399 -0.002275 -0.003544 5 H -0.001114 0.005396 -0.003506 0.000061 0.000036 0.008092 6 C 0.365010 0.363186 0.344350 -0.037634 -0.036372 -0.046794 7 H 0.606818 -0.034637 -0.045820 -0.002237 0.005776 -0.005499 8 H -0.034637 0.596557 -0.029086 -0.003733 -0.002256 0.004308 9 C -0.045820 -0.029086 5.052026 0.359605 0.365763 0.402617 10 H -0.002237 -0.003733 0.359605 0.604318 -0.033752 -0.034318 11 H 0.005776 -0.002256 0.365763 -0.033752 0.589717 -0.039244 12 C -0.005499 0.004308 0.402617 -0.034318 -0.039244 4.767295 13 H 0.004442 -0.000071 -0.058211 -0.002071 0.005396 0.366366 14 C 0.000216 -0.000091 -0.035080 0.000964 -0.006400 0.684269 15 H 0.000022 -0.000008 -0.012320 0.000149 0.006851 -0.034785 16 H 0.000004 0.000003 0.005031 -0.000211 0.000060 -0.024837 13 14 15 16 1 C -0.000007 0.000122 -0.000009 0.000001 2 H 0.000000 0.000002 0.000000 0.000000 3 H 0.000000 -0.000001 0.000000 0.000000 4 C -0.000439 0.000576 0.000022 -0.000029 5 H 0.000132 0.002269 0.000054 0.000036 6 C -0.001344 -0.001487 0.000224 -0.000124 7 H 0.004442 0.000216 0.000022 0.000004 8 H -0.000071 -0.000091 -0.000008 0.000003 9 C -0.058211 -0.035080 -0.012320 0.005031 10 H -0.002071 0.000964 0.000149 -0.000211 11 H 0.005396 -0.006400 0.006851 0.000060 12 C 0.366366 0.684269 -0.034785 -0.024837 13 H 0.612346 -0.047392 0.006123 -0.008274 14 C -0.047392 5.007559 0.369255 0.364646 15 H 0.006123 0.369255 0.570651 -0.043572 16 H -0.008274 0.364646 -0.043572 0.568992 Mulliken atomic charges: 1 1 C -0.343383 2 H 0.137291 3 H 0.132350 4 C -0.035917 5 H 0.133529 6 C -0.311522 7 H 0.143078 8 H 0.139040 9 C -0.298223 10 H 0.143505 11 H 0.145189 12 C -0.044134 13 H 0.123005 14 C -0.339427 15 H 0.137343 16 H 0.138275 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.073743 4 C 0.097612 6 C -0.029404 9 C -0.009529 12 C 0.078871 14 C -0.063808 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.088667 2 H 0.015593 3 H 0.012981 4 C 0.030903 5 H 0.008775 6 C 0.129757 7 H -0.050410 8 H -0.055221 9 C 0.112985 10 H -0.066377 11 H -0.036791 12 C 0.059698 13 H -0.012110 14 C -0.099533 15 H 0.019579 16 H 0.018839 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.060092 2 H 0.000000 3 H 0.000000 4 C 0.039678 5 H 0.000000 6 C 0.024125 7 H 0.000000 8 H 0.000000 9 C 0.009816 10 H 0.000000 11 H 0.000000 12 C 0.047587 13 H 0.000000 14 C -0.061115 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 790.1880 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1513 Y= 0.3577 Z= -0.0770 Tot= 0.3959 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.1585 YY= -36.8591 ZZ= -38.0933 XY= -0.6751 XZ= -1.6055 YZ= -0.0473 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1215 YY= 1.1779 ZZ= -0.0564 XY= -0.6751 XZ= -1.6055 YZ= -0.0473 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.9400 YYY= 0.1236 ZZZ= -0.1782 XYY= -0.4411 XXY= -4.3093 XXZ= 0.8177 XZZ= 3.4670 YZZ= 0.6888 YYZ= -0.0976 XYZ= -1.6188 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -787.0824 YYYY= -212.0989 ZZZZ= -92.1655 XXXY= -9.6281 XXXZ= -24.4500 YYYX= 3.9226 YYYZ= 1.4200 ZZZX= -1.1601 ZZZY= -2.1085 XXYY= -153.7126 XXZZ= -148.1177 YYZZ= -51.0896 XXYZ= 1.7947 YYXZ= 0.5420 ZZXY= -3.0970 N-N= 2.156793073214D+02 E-N=-9.733603506992D+02 KE= 2.322205834184D+02 Exact polarizability: 76.084 -4.910 62.774 -7.923 -2.914 48.000 Approx polarizability: 97.945 -8.329 90.993 -13.022 -8.121 70.397 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 --- -4.4056 -0.0009 -0.0005 -0.0003 7.2512 8.2797 Low frequencies --- 75.0335 103.1961 125.5607 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 -- 75.0027 103.1839 125.5606 Red. masses -- 2.9175 2.0937 2.1117 Frc consts -- 0.0097 0.0131 0.0196 IR Inten -- 0.0127 0.0867 0.1408 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 -0.12 0.11 0.04 -0.02 0.06 -0.01 0.07 0.13 2 1 0.27 -0.15 0.06 0.01 0.01 -0.06 -0.09 0.10 0.22 3 1 0.25 -0.24 0.33 0.16 -0.12 0.36 0.14 0.12 0.23 4 6 0.07 0.05 -0.11 -0.07 0.08 -0.15 -0.08 -0.01 -0.08 5 1 0.03 0.16 -0.33 -0.19 0.18 -0.44 -0.20 -0.05 -0.18 6 6 0.00 0.08 -0.04 -0.03 0.06 0.02 0.02 -0.06 -0.14 7 1 -0.01 0.14 -0.02 -0.05 0.19 0.07 0.16 -0.14 -0.15 8 1 -0.04 0.02 0.00 0.00 0.00 0.14 0.01 0.03 -0.27 9 6 -0.01 0.09 -0.02 -0.02 -0.07 -0.02 -0.07 -0.10 0.04 10 1 0.01 0.09 -0.04 0.05 -0.09 0.00 -0.14 -0.10 0.25 11 1 -0.05 0.12 -0.01 -0.02 -0.07 -0.02 -0.20 -0.25 -0.03 12 6 -0.02 0.02 0.04 -0.07 -0.12 -0.03 0.09 0.08 0.08 13 1 0.13 0.07 0.09 -0.25 -0.28 -0.13 0.25 0.30 0.19 14 6 -0.23 -0.11 0.02 0.14 0.06 0.10 0.05 0.02 -0.04 15 1 -0.40 -0.16 -0.03 0.32 0.23 0.20 -0.11 -0.20 -0.16 16 1 -0.25 -0.17 0.06 0.12 0.03 0.10 0.18 0.17 -0.01 4 5 6 A A A Frequencies -- 262.2210 344.2186 402.6990 Red. masses -- 2.0236 1.9813 1.9726 Frc consts -- 0.0820 0.1383 0.1885 IR Inten -- 0.2085 2.6534 0.5246 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.02 0.00 -0.02 -0.10 0.00 -0.07 -0.09 0.00 2 1 -0.20 0.04 -0.20 0.31 -0.24 0.09 0.04 -0.12 -0.14 3 1 0.01 -0.08 0.22 -0.32 -0.21 -0.19 -0.15 -0.23 0.12 4 6 -0.10 -0.02 -0.03 -0.03 0.13 0.09 -0.09 0.05 0.01 5 1 -0.23 0.04 -0.26 0.16 0.13 0.30 -0.13 0.08 -0.09 6 6 -0.03 -0.05 0.10 -0.06 0.15 -0.04 0.01 0.02 -0.05 7 1 -0.24 0.09 0.13 -0.09 0.12 -0.05 0.11 -0.16 -0.10 8 1 0.04 -0.13 0.30 0.04 0.21 0.01 0.03 0.16 -0.21 9 6 0.09 0.03 -0.11 -0.04 -0.09 -0.08 0.03 0.13 0.03 10 1 0.00 0.08 -0.22 0.06 -0.14 0.11 0.04 0.16 -0.29 11 1 0.21 0.13 -0.06 -0.13 -0.22 -0.14 0.01 0.43 0.15 12 6 0.17 0.06 -0.03 0.06 -0.04 -0.03 0.01 -0.04 0.15 13 1 0.42 0.13 0.05 0.29 0.09 0.07 -0.05 -0.05 0.12 14 6 -0.01 -0.01 0.06 0.05 -0.03 0.03 0.10 -0.09 -0.07 15 1 -0.29 -0.04 -0.01 -0.16 -0.14 -0.06 0.33 -0.26 -0.09 16 1 0.11 -0.04 0.22 0.25 0.09 0.17 -0.02 0.04 -0.32 7 8 9 A A A Frequencies -- 463.3227 618.0734 689.5433 Red. masses -- 1.7934 1.4233 1.5159 Frc consts -- 0.2268 0.3204 0.4247 IR Inten -- 0.4020 4.6604 11.6006 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.08 0.00 -0.02 -0.02 0.03 -0.01 -0.02 0.02 2 1 -0.05 0.12 0.21 0.14 -0.12 0.43 0.19 -0.14 0.44 3 1 0.16 0.26 -0.15 -0.14 0.08 -0.26 -0.15 0.06 -0.25 4 6 0.07 -0.05 -0.04 -0.06 -0.01 -0.10 -0.07 0.02 -0.12 5 1 0.15 -0.07 0.08 0.06 -0.10 0.19 0.04 -0.09 0.17 6 6 -0.12 0.02 0.03 -0.03 0.01 -0.03 0.06 -0.03 0.04 7 1 -0.32 0.27 0.10 -0.09 0.25 0.06 0.27 0.07 0.11 8 1 -0.16 -0.21 0.29 -0.01 -0.12 0.18 0.05 -0.01 0.00 9 6 -0.09 0.03 -0.06 0.04 0.02 0.02 0.06 -0.01 0.06 10 1 -0.03 0.03 -0.24 -0.10 0.05 0.16 0.10 0.01 -0.29 11 1 -0.11 0.21 0.01 -0.01 -0.10 -0.03 0.25 0.24 0.18 12 6 -0.02 -0.06 0.08 0.11 0.06 0.03 -0.09 -0.03 -0.04 13 1 0.15 0.05 0.16 -0.13 -0.17 -0.11 0.05 0.17 0.07 14 6 0.08 -0.06 -0.02 0.00 -0.03 0.00 -0.02 0.04 0.00 15 1 0.07 -0.32 -0.13 0.24 0.18 0.13 -0.23 -0.07 -0.09 16 1 0.21 0.20 -0.08 -0.35 -0.33 -0.18 0.25 0.23 0.17 10 11 12 A A A Frequencies -- 841.2860 850.6247 938.9334 Red. masses -- 2.0042 1.9447 1.3436 Frc consts -- 0.8358 0.8291 0.6979 IR Inten -- 2.5888 1.3290 39.0013 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 0.01 0.07 0.06 -0.02 0.07 -0.04 0.15 2 1 0.28 -0.07 -0.16 0.24 -0.01 -0.05 -0.29 0.18 -0.62 3 1 -0.24 -0.18 0.03 -0.01 -0.02 -0.02 -0.29 0.17 -0.59 4 6 0.00 0.07 0.03 0.02 0.12 0.00 -0.02 0.01 -0.04 5 1 -0.13 -0.05 0.06 0.13 0.19 0.02 0.00 -0.02 0.02 6 6 0.15 -0.09 -0.03 -0.09 -0.10 0.09 0.00 0.00 -0.01 7 1 -0.16 0.22 0.05 0.21 -0.33 0.03 0.01 0.04 0.01 8 1 0.35 -0.23 0.40 -0.06 0.13 -0.19 0.00 -0.02 0.01 9 6 -0.02 -0.10 -0.13 -0.11 -0.11 0.00 0.00 0.00 0.01 10 1 -0.13 -0.05 -0.22 -0.34 0.02 -0.46 0.00 0.00 -0.03 11 1 -0.12 0.02 -0.09 0.17 0.25 0.18 -0.01 0.03 0.02 12 6 -0.06 0.05 0.10 0.09 0.04 -0.01 0.00 0.00 0.00 13 1 -0.09 0.00 0.08 -0.07 0.02 -0.05 -0.02 0.02 0.00 14 6 -0.06 0.06 0.02 0.02 -0.02 -0.02 0.01 0.00 0.00 15 1 0.16 -0.10 -0.01 -0.03 0.18 0.05 -0.05 0.02 -0.01 16 1 -0.17 0.21 -0.24 -0.13 -0.28 0.03 -0.01 -0.06 0.02 13 14 15 A A A Frequencies -- 940.3314 956.3459 976.6155 Red. masses -- 1.3474 1.4654 1.4585 Frc consts -- 0.7019 0.7897 0.8196 IR Inten -- 35.3767 2.5078 2.9411 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 0.00 -0.07 0.00 0.04 0.06 0.02 2 1 0.05 0.00 -0.06 -0.36 0.07 0.17 0.31 -0.05 -0.06 3 1 -0.05 -0.03 -0.01 0.26 0.23 -0.14 -0.21 -0.08 -0.09 4 6 0.00 0.01 0.00 -0.02 -0.01 -0.02 -0.01 0.05 -0.04 5 1 -0.02 -0.02 0.01 0.22 0.17 -0.05 -0.08 -0.01 -0.01 6 6 0.00 -0.02 0.00 -0.02 0.05 0.06 -0.04 -0.10 0.07 7 1 -0.02 0.01 0.00 0.14 -0.19 -0.01 0.03 -0.25 0.01 8 1 -0.02 -0.04 0.01 0.13 0.32 -0.11 -0.19 -0.07 -0.16 9 6 -0.01 0.01 0.01 0.04 -0.08 -0.09 0.02 0.10 -0.02 10 1 -0.04 0.02 0.03 0.06 -0.08 -0.09 -0.12 0.10 0.34 11 1 -0.02 0.00 0.00 0.20 -0.10 -0.08 0.15 -0.29 -0.17 12 6 0.04 0.03 0.01 0.00 0.04 0.05 -0.01 -0.02 -0.04 13 1 -0.02 -0.02 -0.02 0.09 -0.11 0.02 0.22 -0.28 -0.08 14 6 -0.11 -0.10 -0.07 -0.08 0.03 0.04 -0.01 0.00 0.06 15 1 0.46 0.41 0.26 0.31 -0.13 0.05 0.14 -0.35 -0.06 16 1 0.52 0.38 0.30 -0.12 0.31 -0.26 -0.01 0.27 -0.17 16 17 18 A A A Frequencies -- 1031.0978 1041.2439 1043.1770 Red. masses -- 1.7602 1.0910 1.3589 Frc consts -- 1.1026 0.6969 0.8713 IR Inten -- 3.4441 5.6287 16.0721 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.05 0.00 0.00 0.01 0.01 0.01 0.02 -0.01 2 1 -0.18 0.00 0.17 -0.10 0.08 -0.31 0.10 -0.03 0.06 3 1 0.09 0.11 -0.09 0.15 -0.14 0.40 -0.08 0.03 -0.13 4 6 -0.01 0.00 -0.01 -0.03 0.01 -0.06 0.02 0.00 0.04 5 1 0.04 0.05 -0.04 0.28 -0.21 0.64 -0.14 0.09 -0.28 6 6 0.14 0.01 0.08 -0.02 0.01 -0.02 -0.08 0.00 -0.06 7 1 0.21 0.02 0.09 0.04 0.10 0.02 -0.16 -0.02 -0.07 8 1 0.24 0.12 0.06 -0.08 -0.03 -0.04 -0.08 -0.04 0.00 9 6 -0.15 0.08 -0.05 0.01 -0.02 0.01 0.08 -0.05 0.03 10 1 -0.35 0.12 0.12 0.00 -0.01 -0.02 0.14 -0.06 -0.05 11 1 -0.22 0.00 -0.09 0.11 0.00 0.02 0.15 0.03 0.07 12 6 0.06 0.02 -0.01 0.02 0.02 0.01 0.05 0.05 0.05 13 1 -0.31 -0.39 -0.25 -0.16 -0.18 -0.11 -0.56 -0.34 -0.23 14 6 0.03 -0.04 -0.01 -0.01 0.00 0.01 -0.02 0.01 0.00 15 1 -0.25 -0.19 -0.13 -0.08 -0.14 -0.06 -0.30 -0.22 -0.16 16 1 0.22 0.03 0.16 0.05 0.11 0.00 0.18 0.20 0.09 19 20 21 A A A Frequencies -- 1111.6261 1164.1899 1248.8238 Red. masses -- 1.5181 1.8531 1.3996 Frc consts -- 1.1053 1.4797 1.2860 IR Inten -- 3.2952 3.8250 1.3356 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.01 0.01 0.07 0.02 -0.01 -0.01 0.00 2 1 0.09 -0.02 -0.08 0.28 -0.05 -0.08 -0.04 0.01 -0.02 3 1 -0.19 -0.11 0.03 -0.25 -0.15 0.03 0.01 0.00 0.02 4 6 0.05 -0.10 0.04 0.00 -0.11 -0.07 0.01 0.00 0.03 5 1 -0.28 -0.21 -0.16 -0.17 -0.30 0.02 0.00 0.03 -0.03 6 6 0.01 0.11 -0.02 0.00 0.08 0.14 -0.04 -0.01 -0.03 7 1 0.44 0.39 0.15 0.11 -0.24 0.02 0.35 0.25 0.12 8 1 -0.21 -0.04 -0.09 -0.09 0.23 -0.20 -0.01 0.00 -0.01 9 6 -0.08 -0.05 0.03 -0.02 0.00 -0.13 0.04 0.02 -0.08 10 1 -0.10 -0.01 -0.19 0.49 -0.19 0.03 -0.38 0.14 0.09 11 1 0.26 0.08 0.12 -0.15 -0.07 -0.16 0.56 -0.33 -0.17 12 6 0.05 0.01 -0.06 0.00 0.03 0.10 -0.09 0.00 0.11 13 1 0.21 -0.18 -0.10 -0.23 0.10 0.07 -0.07 0.07 0.14 14 6 -0.03 0.00 0.04 0.02 0.00 -0.04 0.05 -0.02 -0.05 15 1 0.18 -0.15 0.01 -0.11 0.17 0.01 -0.13 0.15 0.00 16 1 -0.09 0.13 -0.15 0.00 -0.15 0.07 0.10 -0.19 0.17 22 23 24 A A A Frequencies -- 1278.1692 1332.7878 1337.1168 Red. masses -- 1.3003 1.2264 1.2311 Frc consts -- 1.2516 1.2836 1.2969 IR Inten -- 0.5013 1.6794 0.9809 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 0.01 -0.05 0.04 0.03 0.06 -0.03 -0.04 2 1 0.19 -0.02 -0.11 0.02 0.01 -0.01 0.04 -0.01 -0.02 3 1 -0.11 -0.08 0.05 -0.21 -0.12 0.08 0.26 0.14 -0.08 4 6 0.00 -0.10 -0.04 0.02 -0.04 -0.02 -0.04 0.04 0.02 5 1 0.04 -0.09 -0.02 0.46 0.34 -0.13 -0.47 -0.35 0.15 6 6 -0.05 0.05 -0.01 -0.01 -0.03 -0.02 0.00 0.02 0.00 7 1 -0.18 -0.13 -0.10 0.11 0.05 0.03 -0.18 -0.11 -0.07 8 1 0.57 0.48 0.18 0.13 0.00 0.09 0.09 0.08 0.04 9 6 0.05 -0.01 0.04 -0.02 0.01 0.02 -0.02 -0.01 0.03 10 1 -0.46 0.16 0.02 0.22 -0.07 0.01 0.01 -0.02 -0.01 11 1 0.00 0.05 0.06 -0.03 0.03 0.03 0.14 0.01 0.06 12 6 -0.02 -0.01 -0.03 -0.01 -0.01 0.05 -0.01 -0.01 0.05 13 1 0.01 0.04 0.00 0.39 -0.48 -0.03 0.38 -0.45 -0.01 14 6 0.00 -0.01 0.01 0.00 0.05 -0.06 0.00 0.04 -0.06 15 1 0.02 -0.06 -0.01 -0.17 0.23 -0.03 -0.16 0.22 -0.02 16 1 0.03 0.03 0.01 -0.01 0.01 -0.02 0.01 -0.01 0.00 25 26 27 A A A Frequencies -- 1360.6806 1377.3403 1472.8914 Red. masses -- 1.3156 1.3649 1.1755 Frc consts -- 1.4351 1.5256 1.5025 IR Inten -- 1.5369 8.4875 1.5379 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.01 -0.03 0.00 0.02 -0.02 0.00 0.01 2 1 0.00 0.00 -0.03 -0.14 0.03 0.11 0.31 -0.11 -0.18 3 1 0.08 0.04 -0.01 -0.21 -0.14 0.04 0.23 0.23 -0.05 4 6 0.00 0.01 0.02 0.04 -0.01 -0.03 -0.05 -0.03 0.02 5 1 -0.13 -0.08 0.03 0.10 0.03 -0.04 0.11 0.12 -0.03 6 6 -0.08 -0.03 0.02 0.09 0.09 0.05 0.03 0.00 0.00 7 1 0.49 0.17 0.18 -0.36 -0.19 -0.13 -0.11 0.16 0.04 8 1 -0.05 0.03 -0.03 -0.46 -0.20 -0.23 -0.05 0.05 -0.15 9 6 0.13 -0.01 -0.03 0.07 -0.06 -0.01 -0.03 0.01 -0.02 10 1 -0.21 0.09 -0.01 -0.53 0.14 -0.08 -0.04 0.00 0.17 11 1 -0.71 0.12 -0.07 -0.08 0.03 0.01 0.16 0.09 0.05 12 6 0.01 -0.03 0.01 -0.01 -0.03 0.03 0.05 -0.07 0.00 13 1 0.04 -0.07 0.00 0.08 -0.10 0.03 -0.14 0.16 0.05 14 6 -0.01 0.03 -0.01 0.00 0.02 -0.02 0.01 -0.02 0.02 15 1 -0.13 0.12 -0.01 -0.12 0.13 0.00 -0.32 0.34 0.09 16 1 -0.01 0.14 -0.10 0.00 0.06 -0.04 -0.09 0.36 -0.40 28 29 30 A A A Frequencies -- 1479.4772 1509.2083 1515.1724 Red. masses -- 1.1904 1.1075 1.1158 Frc consts -- 1.5352 1.4863 1.5092 IR Inten -- 1.6001 9.4423 2.2403 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.02 -0.01 0.00 0.01 0.01 0.00 0.00 2 1 0.45 -0.17 -0.26 0.12 -0.05 -0.08 -0.09 0.04 0.06 3 1 0.33 0.33 -0.07 0.10 0.09 -0.01 -0.07 -0.07 0.00 4 6 -0.07 -0.05 0.02 -0.02 -0.01 0.00 0.01 0.01 0.00 5 1 0.15 0.15 -0.04 0.05 0.03 0.01 -0.03 -0.01 -0.01 6 6 0.04 0.01 0.01 -0.01 0.07 -0.02 0.00 -0.05 0.01 7 1 -0.09 0.12 0.03 0.31 -0.41 -0.15 -0.18 0.32 0.12 8 1 -0.15 -0.01 -0.17 -0.07 -0.34 0.43 0.01 0.22 -0.33 9 6 0.03 -0.02 0.01 0.00 -0.03 -0.05 0.01 -0.04 -0.06 10 1 -0.06 0.02 -0.15 -0.06 -0.04 0.40 -0.02 -0.09 0.53 11 1 -0.14 -0.06 -0.04 0.09 0.38 0.14 0.07 0.51 0.19 12 6 -0.04 0.05 0.00 -0.01 0.01 0.00 -0.02 0.01 0.00 13 1 0.10 -0.12 -0.03 0.01 0.01 0.00 0.06 -0.03 0.00 14 6 -0.01 0.02 -0.02 0.00 0.00 0.00 -0.01 0.01 -0.01 15 1 0.22 -0.24 -0.07 0.04 -0.03 -0.01 0.11 -0.10 -0.03 16 1 0.06 -0.26 0.28 0.01 -0.04 0.04 0.02 -0.12 0.13 31 32 33 A A A Frequencies -- 1731.8608 1732.9755 3011.9640 Red. masses -- 4.4554 4.4664 1.0671 Frc consts -- 7.8733 7.9029 5.7037 IR Inten -- 6.8857 6.1268 26.3005 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.02 -0.03 0.32 0.09 -0.13 0.00 0.00 0.00 2 1 -0.05 0.08 0.04 -0.21 0.34 0.19 0.00 -0.01 0.00 3 1 -0.05 -0.11 -0.01 -0.20 -0.45 -0.03 0.00 0.01 0.00 4 6 -0.08 -0.03 0.03 -0.35 -0.15 0.13 0.00 0.00 0.00 5 1 0.05 0.08 0.01 0.17 0.37 0.02 0.01 -0.01 0.00 6 6 0.01 0.01 0.00 0.05 0.04 -0.01 -0.01 0.04 -0.06 7 1 0.04 0.01 0.00 0.06 0.09 0.02 -0.13 -0.32 0.85 8 1 -0.02 -0.03 0.03 -0.13 -0.13 -0.01 0.19 -0.20 -0.17 9 6 -0.04 0.05 0.00 0.02 -0.01 0.00 -0.01 -0.02 0.00 10 1 -0.10 0.06 0.04 0.01 0.00 -0.03 0.07 0.22 0.02 11 1 0.13 -0.11 -0.04 -0.06 0.01 0.00 0.00 0.00 -0.02 12 6 0.22 -0.33 0.08 -0.05 0.08 -0.02 0.00 0.00 0.00 13 1 -0.28 0.21 0.21 0.06 -0.05 -0.05 0.00 0.00 -0.01 14 6 -0.18 0.29 -0.11 0.04 -0.07 0.03 0.00 0.00 0.00 15 1 0.34 -0.24 -0.27 -0.08 0.05 0.06 0.00 0.00 0.00 16 1 -0.11 -0.13 0.41 0.03 0.03 -0.09 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 3022.9962 3072.8620 3082.1532 Red. masses -- 1.0657 1.0943 1.0970 Frc consts -- 5.7377 6.0878 6.1398 IR Inten -- 36.1524 26.1204 25.4611 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 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 -0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.01 0.01 0.01 -0.04 0.05 0.03 0.02 -0.02 -0.02 6 6 0.00 -0.01 0.02 -0.04 0.04 0.05 0.02 -0.01 -0.03 7 1 0.03 0.08 -0.21 0.02 0.09 -0.20 -0.02 -0.08 0.20 8 1 0.02 -0.03 -0.02 0.51 -0.56 -0.42 -0.23 0.24 0.18 9 6 -0.02 -0.06 -0.04 0.01 0.03 -0.02 0.02 0.05 -0.06 10 1 0.28 0.84 0.08 -0.08 -0.23 -0.03 -0.09 -0.26 -0.04 11 1 -0.05 -0.16 0.35 -0.04 -0.14 0.33 -0.09 -0.32 0.77 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 13 1 0.00 -0.01 0.02 0.01 0.02 -0.05 0.03 0.05 -0.13 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.02 16 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 37 38 39 A A A Frequencies -- 3131.6887 3149.8720 3156.8514 Red. masses -- 1.0849 1.0616 1.0647 Frc consts -- 6.2689 6.2058 6.2518 IR Inten -- 30.3392 19.6821 5.8956 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.05 -0.01 0.02 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.22 0.53 0.05 -0.01 -0.02 0.00 3 1 0.00 0.00 0.00 0.33 -0.44 -0.29 -0.02 0.02 0.02 4 6 0.00 0.00 0.00 -0.02 0.03 0.02 0.00 0.00 0.00 5 1 -0.01 0.01 0.01 0.27 -0.38 -0.24 0.03 -0.04 -0.02 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 -0.03 0.00 0.01 -0.01 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.03 -0.04 -0.03 0.00 0.00 0.00 9 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.02 0.06 0.01 0.00 0.00 0.00 0.00 -0.02 0.00 11 1 0.02 0.05 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.02 -0.03 0.07 0.00 0.00 0.00 0.00 0.01 -0.02 13 1 0.20 0.33 -0.88 0.00 0.00 -0.01 -0.04 -0.06 0.17 14 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.03 -0.05 0.03 15 1 0.02 0.03 -0.08 0.00 0.00 0.00 0.15 0.28 -0.70 16 1 -0.14 0.09 0.12 0.00 0.00 0.00 -0.41 0.28 0.34 40 41 42 A A A Frequencies -- 3158.8717 3231.8358 3235.0855 Red. masses -- 1.0882 1.1153 1.1159 Frc consts -- 6.3975 6.8632 6.8807 IR Inten -- 5.9413 22.3118 21.7231 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 0.02 0.00 -0.09 -0.03 0.00 0.00 0.00 2 1 0.09 0.22 0.02 0.32 0.72 0.06 0.00 0.00 0.00 3 1 0.27 -0.35 -0.23 -0.33 0.41 0.28 0.00 0.00 0.00 4 6 0.04 -0.05 -0.03 0.01 -0.01 -0.01 0.00 0.00 0.00 5 1 -0.43 0.59 0.38 -0.07 0.10 0.06 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 -0.01 -0.02 0.03 0.00 0.00 0.01 0.00 0.00 0.00 8 1 -0.03 0.03 0.02 -0.01 0.01 0.01 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 13 1 0.00 -0.01 0.02 0.00 0.00 0.00 -0.02 -0.03 0.09 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.01 -0.08 15 1 0.01 0.02 -0.05 0.00 0.00 0.00 -0.11 -0.24 0.56 16 1 -0.03 0.02 0.02 0.00 0.00 0.00 -0.53 0.37 0.42 ------------------- - 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 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 253.98249 972.243091120.72660 X 0.99995 -0.00724 -0.00659 Y 0.00723 0.99997 -0.00133 Z 0.00660 0.00128 0.99998 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.34102 0.08909 0.07728 Rotational constants (GHZ): 7.10577 1.85627 1.61033 Zero-point vibrational energy 374490.8 (Joules/Mol) 89.50546 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 107.91 148.46 180.65 377.28 495.25 (Kelvin) 579.39 666.62 889.27 992.10 1210.42 1223.86 1350.91 1352.93 1375.97 1405.13 1483.52 1498.12 1500.90 1599.38 1675.01 1796.78 1839.00 1917.58 1923.81 1957.71 1981.68 2119.16 2128.63 2171.41 2179.99 2491.76 2493.36 4333.54 4349.41 4421.16 4434.53 4505.80 4531.96 4542.00 4544.91 4649.89 4654.56 Zero-point correction= 0.142636 (Hartree/Particle) Thermal correction to Energy= 0.149865 Thermal correction to Enthalpy= 0.150809 Thermal correction to Gibbs Free Energy= 0.111225 Sum of electronic and zero-point Energies= -234.468693 Sum of electronic and thermal Energies= -234.461464 Sum of electronic and thermal Enthalpies= -234.460520 Sum of electronic and thermal Free Energies= -234.500105 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 94.042 25.369 83.313 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 27.117 Vibrational 92.264 19.407 17.066 Vibration 1 0.599 1.966 4.018 Vibration 2 0.605 1.947 3.393 Vibration 3 0.611 1.928 3.013 Vibration 4 0.670 1.742 1.647 Vibration 5 0.723 1.587 1.193 Vibration 6 0.768 1.464 0.953 Vibration 7 0.821 1.331 0.756 Vibration 8 0.978 0.994 0.420 Q Log10(Q) Ln(Q) Total Bot 0.692249D-51 -51.159738 -117.799650 Total V=0 0.280635D+15 14.448142 33.268077 Vib (Bot) 0.125771D-63 -63.900421 -147.136156 Vib (Bot) 1 0.274787D+01 0.438997 1.010828 Vib (Bot) 2 0.198771D+01 0.298352 0.686982 Vib (Bot) 3 0.162542D+01 0.210965 0.485765 Vib (Bot) 4 0.739906D+00 -0.130824 -0.301232 Vib (Bot) 5 0.537995D+00 -0.269222 -0.619906 Vib (Bot) 6 0.441728D+00 -0.354845 -0.817060 Vib (Bot) 7 0.366094D+00 -0.436407 -1.004864 Vib (Bot) 8 0.237088D+00 -0.625090 -1.439323 Vib (V=0) 0.509870D+02 1.707459 3.931571 Vib (V=0) 1 0.329299D+01 0.517591 1.191797 Vib (V=0) 2 0.254963D+01 0.406477 0.935948 Vib (V=0) 3 0.220058D+01 0.342538 0.788723 Vib (V=0) 4 0.139301D+01 0.143953 0.331464 Vib (V=0) 5 0.123446D+01 0.091479 0.210638 Vib (V=0) 6 0.116718D+01 0.067136 0.154587 Vib (V=0) 7 0.111970D+01 0.049101 0.113059 Vib (V=0) 8 0.105336D+01 0.022578 0.051988 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.188315D+06 5.274886 12.145873 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007128 -0.000001890 0.000000028 2 1 -0.000002712 0.000002367 0.000003835 3 1 -0.000000309 0.000002581 0.000003950 4 6 -0.000002926 -0.000000189 0.000010517 5 1 0.000000275 -0.000000358 0.000000906 6 6 0.000001038 -0.000005483 -0.000002279 7 1 -0.000000187 0.000003569 -0.000001616 8 1 0.000001420 0.000002411 0.000001397 9 6 -0.000000140 -0.000004861 -0.000006772 10 1 0.000000372 0.000002716 -0.000001939 11 1 0.000000489 0.000001865 0.000002399 12 6 -0.000002764 -0.000007660 0.000006513 13 1 -0.000000299 0.000002507 -0.000004748 14 6 -0.000001051 0.000002706 -0.000013126 15 1 0.000000443 0.000000777 0.000001002 16 1 -0.000000776 -0.000001056 -0.000000068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013126 RMS 0.000003814 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 --- 0.00060 0.00083 0.00136 0.00541 0.00925 Eigenvalues --- 0.01249 0.01501 0.02673 0.03004 0.04655 Eigenvalues --- 0.04721 0.05036 0.05124 0.06208 0.06570 Eigenvalues --- 0.07279 0.08282 0.08589 0.09832 0.10219 Eigenvalues --- 0.12583 0.14230 0.15614 0.16562 0.18277 Eigenvalues --- 0.20009 0.22376 0.23279 0.31847 0.39709 Eigenvalues --- 0.51800 0.57270 0.61986 0.68315 0.74953 Eigenvalues --- 0.77809 0.81941 0.86526 0.95384 0.95936 Eigenvalues --- 1.47879 1.48283 Angle between quadratic step and forces= 84.77 degrees. Linear search not attempted -- first point. TrRot= 0.000003 -0.000008 0.000006 0.000001 0.000004 0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -4.88756 0.00001 0.00000 -0.00012 -0.00012 -4.88768 Y1 -1.29147 0.00000 0.00000 0.00006 0.00005 -1.29142 Z1 0.34889 0.00000 0.00000 -0.00012 -0.00010 0.34879 X2 -5.71111 0.00000 0.00000 -0.00021 -0.00020 -5.71131 Y2 -3.16710 0.00000 0.00000 0.00009 0.00008 -3.16702 Z2 0.19744 0.00000 0.00000 0.00002 0.00004 0.19748 X3 -6.02030 0.00000 0.00000 -0.00025 -0.00024 -6.02054 Y3 0.13078 0.00000 0.00000 0.00026 0.00025 0.13103 Z3 1.31154 0.00000 0.00000 -0.00054 -0.00051 1.31103 X4 -2.61494 0.00000 0.00000 0.00007 0.00007 -2.61487 Y4 -0.75662 0.00000 0.00000 -0.00013 -0.00014 -0.75676 Z4 -0.59992 0.00001 0.00000 0.00024 0.00026 -0.59966 X5 -1.54138 0.00000 0.00000 0.00023 0.00023 -1.54115 Y5 -2.24402 0.00000 0.00000 -0.00027 -0.00028 -2.24430 Z5 -1.53853 0.00000 0.00000 0.00065 0.00066 -1.53787 X6 -1.34893 0.00000 0.00000 0.00003 0.00003 -1.34890 Y6 1.78489 -0.00001 0.00000 -0.00011 -0.00012 1.78477 Z6 -0.45875 0.00000 0.00000 0.00005 0.00006 -0.45869 X7 -1.08430 0.00000 0.00000 0.00003 0.00002 -1.08428 Y7 2.53692 0.00000 0.00000 -0.00019 -0.00020 2.53672 Z7 -2.38114 0.00000 0.00000 0.00001 0.00002 -2.38113 X8 -2.58124 0.00000 0.00000 0.00004 0.00004 -2.58121 Y8 3.12406 0.00000 0.00000 -0.00004 -0.00005 3.12401 Z8 0.53435 0.00000 0.00000 -0.00003 -0.00002 0.53434 X9 1.26134 0.00000 0.00000 0.00002 0.00003 1.26137 Y9 1.71562 0.00000 0.00000 0.00001 0.00000 1.71562 Z9 0.86887 -0.00001 0.00000 0.00005 0.00005 0.86892 X10 1.91285 0.00000 0.00000 -0.00006 -0.00006 1.91279 Y10 3.67695 0.00000 0.00000 0.00005 0.00005 3.67699 Z10 1.09463 0.00000 0.00000 -0.00002 -0.00002 1.09462 X11 1.04542 0.00000 0.00000 0.00006 0.00007 1.04550 Y11 0.92833 0.00000 0.00000 0.00008 0.00007 0.92840 Z11 2.77426 0.00000 0.00000 0.00009 0.00009 2.77435 X12 3.22573 0.00000 0.00000 0.00004 0.00004 3.22577 Y12 0.24657 -0.00001 0.00000 0.00009 0.00008 0.24665 Z12 -0.57008 0.00001 0.00000 0.00002 0.00002 -0.57007 X13 3.65504 0.00000 0.00000 0.00009 0.00008 3.65512 Y13 0.94901 0.00000 0.00000 0.00029 0.00029 0.94929 Z13 -2.46294 0.00000 0.00000 0.00009 0.00009 -2.46286 X14 4.43394 0.00000 0.00000 0.00000 0.00000 4.43394 Y14 -1.79769 0.00000 0.00000 -0.00001 -0.00001 -1.79770 Z14 0.27518 -0.00001 0.00000 -0.00017 -0.00018 0.27500 X15 4.06668 0.00000 0.00000 -0.00004 -0.00002 4.06666 Y15 -2.57031 0.00000 0.00000 -0.00014 -0.00014 -2.57045 Z15 2.14537 0.00000 0.00000 -0.00022 -0.00023 2.14514 X16 5.84089 0.00000 0.00000 0.00001 0.00001 5.84090 Y16 -2.77242 0.00000 0.00000 0.00007 0.00007 -2.77235 Z16 -0.86015 0.00000 0.00000 -0.00021 -0.00022 -0.86037 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000660 0.001800 YES RMS Displacement 0.000175 0.001200 YES Predicted change in Energy=-1.942090D-09 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-LAP44|Freq|RB3LYP|6-31G(d)|C6H10|JA2209|09-Feb-2012|0||# freq b3lyp/6-31g(d) geom=connectivity||Title Card Required||0,1|C,-2. 586388,-0.683417,0.184627|H,-3.022188,-1.675957,0.104479|H,-3.185805,0 .069206,0.694039|C,-1.383766,-0.400385,-0.317464|H,-0.815663,-1.187483 ,-0.814153|C,-0.713825,0.944522,-0.24276|H,-0.573787,1.34248,-1.260046 |H,-1.365936,1.653179,0.282768|C,0.667475,0.907867,0.459784|H,1.012236 ,1.945756,0.579255|H,0.553215,0.49125,1.468077|C,1.706984,0.130479,-0. 301674|H,1.934162,0.502194,-1.303334|C,2.346338,-0.951295,0.145621|H,2 .151994,-1.360151,1.135283|H,3.090866,-1.467099,-0.45517||Version=IA32 W-G09RevB.01|State=1-A|HF=-234.6113293|RMSD=9.032e-009|RMSF=3.814e-006 |ZeroPoint=0.142636|Thermal=0.1498652|Dipole=0.0595133,0.140725,-0.030 3133|DipoleDeriv=-0.1244725,-0.0275079,-0.1079119,-0.0658417,0.0713891 ,0.1093421,-0.1144051,0.1169803,-0.2129167,0.0147806,-0.058955,0.03290 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File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 09 15:05:35 2012.