Entering Link 1 = C:\G09W\l1.exe PID= 3112. 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 08-Dec-2011 ****************************************** %mem=250MB %chk=\\icfs7.cc.ic.ac.uk\lkr09\Lab stuff\Computational lab\Module 3\Gauche\lkr_g auche3v2_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; ----------------------------- Gauche 3v2 frequency analysis ----------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.71383 0.94452 -0.24276 C 0.66747 0.90787 0.45978 H -0.57379 1.34248 -1.26005 H -1.36594 1.65318 0.28277 H 1.01224 1.94576 0.57926 H 0.55321 0.49125 1.46808 C -1.38377 -0.40039 -0.31747 C -2.58639 -0.68342 0.18463 H -0.81567 -1.18748 -0.81416 H -3.02219 -1.67596 0.10448 H -3.1858 0.0692 0.69405 C 1.70698 0.13048 -0.30167 C 2.34634 -0.9513 0.14562 H 1.93416 0.5022 -1.30333 H 3.09087 -1.4671 -0.45517 H 2.15199 -1.36015 1.13528 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 -0.713825 0.944523 -0.242761 2 6 0 0.667474 0.907867 0.459784 3 1 0 -0.573786 1.342482 -1.260045 4 1 0 -1.365937 1.653179 0.282768 5 1 0 1.012236 1.945755 0.579257 6 1 0 0.553213 0.491248 1.468077 7 6 0 -1.383767 -0.400385 -0.317467 8 6 0 -2.586387 -0.683418 0.184629 9 1 0 -0.815665 -1.187480 -0.814160 10 1 0 -3.022186 -1.675957 0.104479 11 1 0 -3.185802 0.069203 0.694045 12 6 0 1.706984 0.130479 -0.301673 13 6 0 2.346338 -0.951295 0.145621 14 1 0 1.934161 0.502195 -1.303333 15 1 0 3.090866 -1.467098 -0.455170 16 1 0 2.151994 -1.360151 1.135283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550129 0.000000 3 H 1.101294 2.165047 0.000000 4 H 1.097098 2.172921 1.761905 0.000000 5 H 2.158116 1.100157 2.502486 2.414376 0.000000 6 H 2.176651 1.096942 3.072031 2.537356 1.765303 7 C 1.504387 2.554062 2.140586 2.139562 3.471213 8 C 2.517805 3.632562 3.200299 2.637957 4.474189 9 H 2.209594 2.865853 2.580315 3.094413 3.885871 10 H 3.509419 4.518404 4.119170 3.722646 5.442313 11 H 2.784683 3.950439 3.501762 2.447455 4.599799 12 C 2.554693 1.504902 2.754876 3.478941 2.133996 13 C 3.620713 2.524632 3.970445 4.536858 3.218815 14 H 2.886572 2.208540 2.645327 3.838115 2.545183 15 H 4.509624 3.514318 4.687349 5.490335 4.127748 16 H 3.927270 2.793565 4.524566 4.709860 3.540795 6 7 8 9 10 6 H 0.000000 7 C 2.781199 0.000000 8 C 3.589452 1.333605 0.000000 9 H 3.146516 1.090396 2.094544 0.000000 10 H 4.397687 2.118853 1.086958 2.439517 0.000000 11 H 3.841547 2.119198 1.088688 3.077578 1.849308 12 C 2.143212 3.136050 4.396812 2.891957 5.078703 13 C 2.654264 3.798899 4.940147 3.312888 5.417368 14 H 3.096425 3.577042 4.904596 3.264328 5.593895 15 H 3.738139 4.602084 5.766689 3.932943 6.142168 16 H 2.468710 3.941223 4.879955 3.554876 5.285303 11 12 13 14 15 11 H 0.000000 12 C 4.993452 0.000000 13 C 5.652146 1.333822 0.000000 14 H 5.512805 1.092293 2.093321 0.000000 15 H 6.563343 2.119185 1.086888 2.436280 0.000000 16 H 5.543447 2.117747 1.088285 3.076139 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 -0.713825 0.944523 -0.242761 2 6 0 0.667474 0.907867 0.459784 3 1 0 -0.573786 1.342482 -1.260045 4 1 0 -1.365937 1.653179 0.282768 5 1 0 1.012236 1.945755 0.579257 6 1 0 0.553213 0.491248 1.468077 7 6 0 -1.383767 -0.400385 -0.317467 8 6 0 -2.586387 -0.683418 0.184629 9 1 0 -0.815665 -1.187480 -0.814160 10 1 0 -3.022186 -1.675957 0.104479 11 1 0 -3.185802 0.069203 0.694045 12 6 0 1.706984 0.130479 -0.301673 13 6 0 2.346338 -0.951295 0.145621 14 1 0 1.934161 0.502195 -1.303333 15 1 0 3.090866 -1.467098 -0.455170 16 1 0 2.151994 -1.360151 1.135283 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1057625 1.8562656 1.6103316 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 215.6792992993 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 3.82D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 5.92D-15 8.58D-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 0.61595 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 1.47741 1.51559 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 2.36190 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 5.066794 0.344350 0.365010 0.363186 -0.037634 -0.036372 2 C 0.344350 5.052026 -0.045820 -0.029086 0.359605 0.365763 3 H 0.365010 -0.045820 0.606817 -0.034637 -0.002237 0.005776 4 H 0.363186 -0.029086 -0.034637 0.596557 -0.003733 -0.002256 5 H -0.037634 0.359605 -0.002237 -0.003733 0.604318 -0.033752 6 H -0.036372 0.365763 0.005776 -0.002256 -0.033752 0.589717 7 C 0.395991 -0.046181 -0.036259 -0.039719 0.005399 -0.002275 8 C -0.034875 -0.000981 0.000224 -0.006152 -0.000035 0.001506 9 H -0.058080 -0.003506 -0.001114 0.005396 0.000061 0.000036 10 H 0.005046 -0.000119 -0.000217 0.000048 0.000003 -0.000046 11 H -0.012368 0.000134 0.000193 0.007215 -0.000015 0.000049 12 C -0.046794 0.402617 -0.005499 0.004308 -0.034318 -0.039244 13 C -0.001487 -0.035079 0.000216 -0.000091 0.000964 -0.006400 14 H -0.001344 -0.058211 0.004442 -0.000071 -0.002071 0.005396 15 H -0.000124 0.005031 0.000004 0.000003 -0.000211 0.000060 16 H 0.000224 -0.012320 0.000022 -0.000008 0.000149 0.006851 7 8 9 10 11 12 1 C 0.395991 -0.034875 -0.058080 0.005046 -0.012368 -0.046794 2 C -0.046181 -0.000981 -0.003506 -0.000119 0.000134 0.402617 3 H -0.036259 0.000224 -0.001114 -0.000217 0.000193 -0.005499 4 H -0.039719 -0.006152 0.005396 0.000048 0.007215 0.004308 5 H 0.005399 -0.000035 0.000061 0.000003 -0.000015 -0.034318 6 H -0.002275 0.001506 0.000036 -0.000046 0.000049 -0.039244 7 C 4.771146 0.685401 0.366789 -0.026045 -0.034917 -0.003544 8 C 0.685401 5.009172 -0.045464 0.366551 0.367732 0.000197 9 H 0.366789 -0.045464 0.593643 -0.007781 0.005910 0.008092 10 H -0.026045 0.366551 -0.007781 0.569431 -0.044167 0.000002 11 H -0.034917 0.367732 0.005910 -0.044167 0.577876 0.000009 12 C -0.003544 0.000197 0.008092 0.000002 0.000009 4.767295 13 C 0.000576 0.000122 0.002269 0.000002 -0.000001 0.684269 14 H -0.000439 -0.000007 0.000132 0.000000 0.000000 0.366366 15 H -0.000029 0.000001 0.000036 0.000000 0.000000 -0.024837 16 H 0.000022 -0.000009 0.000054 0.000000 0.000000 -0.034785 13 14 15 16 1 C -0.001487 -0.001344 -0.000124 0.000224 2 C -0.035079 -0.058211 0.005031 -0.012320 3 H 0.000216 0.004442 0.000004 0.000022 4 H -0.000091 -0.000071 0.000003 -0.000008 5 H 0.000964 -0.002071 -0.000211 0.000149 6 H -0.006400 0.005396 0.000060 0.006851 7 C 0.000576 -0.000439 -0.000029 0.000022 8 C 0.000122 -0.000007 0.000001 -0.000009 9 H 0.002269 0.000132 0.000036 0.000054 10 H 0.000002 0.000000 0.000000 0.000000 11 H -0.000001 0.000000 0.000000 0.000000 12 C 0.684269 0.366366 -0.024837 -0.034785 13 C 5.007558 -0.047392 0.364646 0.369255 14 H -0.047392 0.612346 -0.008274 0.006123 15 H 0.364646 -0.008274 0.568992 -0.043572 16 H 0.369255 0.006123 -0.043572 0.570651 Mulliken atomic charges: 1 1 C -0.311522 2 C -0.298223 3 H 0.143078 4 H 0.139040 5 H 0.143505 6 H 0.145189 7 C -0.035917 8 C -0.343383 9 H 0.133529 10 H 0.137291 11 H 0.132350 12 C -0.044134 13 C -0.339427 14 H 0.123005 15 H 0.138275 16 H 0.137343 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.029403 2 C -0.009529 7 C 0.097612 8 C -0.073742 12 C 0.078871 13 C -0.063808 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.129757 2 C 0.112985 3 H -0.050410 4 H -0.055221 5 H -0.066377 6 H -0.036791 7 C 0.030903 8 C -0.088667 9 H 0.008775 10 H 0.015594 11 H 0.012981 12 C 0.059698 13 C -0.099533 14 H -0.012111 15 H 0.018839 16 H 0.019579 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.024126 2 C 0.009816 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.039678 8 C -0.060092 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.047587 13 C -0.061115 14 H 0.000000 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= -0.0771 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= -3.9399 YYY= 0.1236 ZZZ= -0.1782 XYY= -0.4411 XXY= -4.3093 XXZ= 0.8178 XZZ= 3.4670 YZZ= 0.6887 YYZ= -0.0976 XYZ= -1.6188 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -787.0821 YYYY= -212.0990 ZZZZ= -92.1657 XXXY= -9.6280 XXXZ= -24.4501 YYYX= 3.9226 YYYZ= 1.4200 ZZZX= -1.1601 ZZZY= -2.1085 XXYY= -153.7126 XXZZ= -148.1176 YYZZ= -51.0896 XXYZ= 1.7947 YYXZ= 0.5420 ZZXY= -3.0970 N-N= 2.156792992993D+02 E-N=-9.733603367456D+02 KE= 2.322205859068D+02 Exact polarizability: 76.084 -4.910 62.774 -7.923 -2.914 48.001 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 --- -4.4072 0.0003 0.0005 0.0008 7.2421 8.2661 Low frequencies --- 75.0324 103.1930 125.5598 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 -- 75.0017 103.1808 125.5597 Red. masses -- 2.9175 2.0936 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 0.00 0.08 -0.04 0.03 -0.06 -0.02 -0.02 0.06 0.14 2 6 -0.01 0.09 -0.02 0.02 0.07 0.02 0.07 0.10 -0.04 3 1 -0.01 0.14 -0.02 0.05 -0.19 -0.07 -0.16 0.14 0.15 4 1 -0.04 0.02 0.00 0.00 0.00 -0.14 -0.01 -0.03 0.27 5 1 0.01 0.09 -0.04 -0.05 0.09 0.00 0.14 0.10 -0.25 6 1 -0.05 0.12 -0.01 0.02 0.07 0.02 0.20 0.25 0.03 7 6 0.07 0.05 -0.11 0.07 -0.08 0.15 0.08 0.01 0.08 8 6 0.20 -0.12 0.11 -0.04 0.02 -0.06 0.01 -0.07 -0.13 9 1 0.03 0.16 -0.33 0.19 -0.18 0.44 0.20 0.05 0.18 10 1 0.27 -0.15 0.06 -0.01 -0.01 0.06 0.09 -0.10 -0.22 11 1 0.25 -0.24 0.33 -0.16 0.12 -0.36 -0.14 -0.12 -0.23 12 6 -0.02 0.02 0.04 0.07 0.12 0.03 -0.09 -0.08 -0.08 13 6 -0.23 -0.11 0.02 -0.14 -0.06 -0.10 -0.05 -0.02 0.04 14 1 0.13 0.07 0.09 0.25 0.28 0.13 -0.25 -0.30 -0.19 15 1 -0.25 -0.17 0.06 -0.12 -0.03 -0.10 -0.18 -0.17 0.01 16 1 -0.40 -0.16 -0.03 -0.32 -0.23 -0.20 0.11 0.20 0.16 4 5 6 A A A Frequencies -- 262.2189 344.2170 402.6980 Red. masses -- 2.0236 1.9813 1.9726 Frc consts -- 0.0820 0.1383 0.1885 IR Inten -- 0.2085 2.6535 0.5246 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.05 -0.10 -0.06 0.15 -0.04 0.01 0.02 -0.05 2 6 -0.09 -0.03 0.11 -0.04 -0.09 -0.08 0.03 0.13 0.03 3 1 0.24 -0.09 -0.13 -0.09 0.12 -0.05 0.11 -0.16 -0.10 4 1 -0.04 0.13 -0.30 0.04 0.21 0.01 0.03 0.16 -0.21 5 1 0.00 -0.08 0.22 0.06 -0.14 0.11 0.04 0.16 -0.29 6 1 -0.21 -0.13 0.06 -0.13 -0.22 -0.14 0.01 0.43 0.15 7 6 0.10 0.02 0.03 -0.03 0.13 0.09 -0.09 0.05 0.01 8 6 0.10 0.02 0.00 -0.02 -0.10 0.00 -0.07 -0.09 0.00 9 1 0.23 -0.04 0.26 0.16 0.13 0.30 -0.13 0.08 -0.09 10 1 0.20 -0.04 0.20 0.31 -0.24 0.09 0.04 -0.12 -0.14 11 1 -0.01 0.08 -0.22 -0.32 -0.21 -0.19 -0.15 -0.23 0.12 12 6 -0.17 -0.06 0.03 0.06 -0.04 -0.03 0.01 -0.04 0.15 13 6 0.01 0.01 -0.06 0.05 -0.03 0.03 0.10 -0.09 -0.07 14 1 -0.42 -0.13 -0.05 0.29 0.09 0.07 -0.05 -0.05 0.12 15 1 -0.11 0.04 -0.22 0.25 0.09 0.17 -0.02 0.04 -0.32 16 1 0.29 0.04 0.01 -0.16 -0.14 -0.06 0.33 -0.26 -0.09 7 8 9 A A A Frequencies -- 463.3214 618.0709 689.5416 Red. masses -- 1.7934 1.4233 1.5159 Frc consts -- 0.2268 0.3204 0.4247 IR Inten -- 0.4020 4.6604 11.6007 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.02 0.03 0.03 -0.01 0.03 0.06 -0.03 0.04 2 6 -0.09 0.03 -0.06 -0.04 -0.02 -0.02 0.06 -0.01 0.06 3 1 -0.32 0.27 0.10 0.09 -0.25 -0.06 0.27 0.07 0.11 4 1 -0.16 -0.21 0.29 0.01 0.12 -0.18 0.05 -0.01 0.00 5 1 -0.03 0.03 -0.24 0.10 -0.05 -0.16 0.10 0.01 -0.29 6 1 -0.11 0.21 0.01 0.01 0.10 0.03 0.25 0.24 0.18 7 6 0.07 -0.05 -0.04 0.06 0.01 0.10 -0.07 0.02 -0.12 8 6 0.07 0.08 0.00 0.02 0.02 -0.03 -0.01 -0.02 0.02 9 1 0.15 -0.07 0.08 -0.06 0.10 -0.19 0.04 -0.09 0.17 10 1 -0.05 0.12 0.21 -0.14 0.12 -0.43 0.19 -0.14 0.44 11 1 0.16 0.26 -0.15 0.14 -0.08 0.26 -0.15 0.06 -0.25 12 6 -0.02 -0.06 0.08 -0.11 -0.06 -0.03 -0.09 -0.03 -0.04 13 6 0.08 -0.06 -0.02 0.00 0.03 0.00 -0.02 0.04 0.00 14 1 0.15 0.05 0.16 0.13 0.17 0.11 0.05 0.17 0.07 15 1 0.21 0.20 -0.08 0.35 0.33 0.18 0.25 0.23 0.17 16 1 0.07 -0.32 -0.13 -0.24 -0.18 -0.13 -0.23 -0.07 -0.09 10 11 12 A A A Frequencies -- 841.2850 850.6235 938.9295 Red. masses -- 2.0042 1.9447 1.3436 Frc consts -- 0.8357 0.8291 0.6979 IR Inten -- 2.5888 1.3290 38.9982 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 0.09 0.03 0.09 0.10 -0.09 0.00 0.00 -0.01 2 6 0.02 0.10 0.13 0.11 0.11 0.00 0.00 0.00 0.01 3 1 0.16 -0.22 -0.05 -0.21 0.33 -0.03 0.01 0.04 0.01 4 1 -0.35 0.23 -0.40 0.06 -0.13 0.19 0.00 -0.02 0.01 5 1 0.13 0.05 0.22 0.34 -0.02 0.46 0.00 0.00 -0.03 6 1 0.12 -0.02 0.09 -0.17 -0.25 -0.18 -0.01 0.03 0.02 7 6 0.00 -0.07 -0.03 -0.02 -0.12 0.00 -0.02 0.01 -0.04 8 6 -0.01 -0.04 -0.01 -0.07 -0.06 0.02 0.07 -0.04 0.15 9 1 0.13 0.05 -0.06 -0.13 -0.19 -0.02 0.00 -0.02 0.02 10 1 -0.28 0.07 0.16 -0.24 0.01 0.05 -0.29 0.18 -0.62 11 1 0.24 0.18 -0.03 0.01 0.02 0.02 -0.29 0.17 -0.59 12 6 0.06 -0.05 -0.10 -0.09 -0.04 0.01 0.00 0.00 0.00 13 6 0.06 -0.06 -0.02 -0.02 0.02 0.02 0.01 0.00 0.00 14 1 0.09 0.00 -0.08 0.07 -0.02 0.05 -0.02 0.02 0.00 15 1 0.17 -0.21 0.24 0.13 0.28 -0.03 -0.01 -0.06 0.02 16 1 -0.16 0.10 0.01 0.03 -0.18 -0.05 -0.05 0.02 -0.01 13 14 15 A A A Frequencies -- 940.3302 956.3444 976.6149 Red. masses -- 1.3474 1.4654 1.4585 Frc consts -- 0.7019 0.7897 0.8196 IR Inten -- 35.3791 2.5080 2.9410 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 -0.02 0.05 0.06 -0.04 -0.10 0.07 2 6 0.01 -0.01 -0.01 0.04 -0.08 -0.09 0.02 0.10 -0.02 3 1 0.02 -0.01 0.00 0.14 -0.19 -0.01 0.03 -0.25 0.01 4 1 0.02 0.04 -0.01 0.13 0.32 -0.11 -0.19 -0.07 -0.16 5 1 0.04 -0.02 -0.03 0.06 -0.08 -0.09 -0.12 0.10 0.34 6 1 0.02 0.00 0.00 0.20 -0.10 -0.08 0.15 -0.29 -0.17 7 6 0.00 -0.01 0.00 -0.02 -0.01 -0.02 -0.01 0.05 -0.04 8 6 -0.01 -0.01 -0.01 0.00 -0.07 0.00 0.04 0.06 0.02 9 1 0.02 0.02 -0.01 0.22 0.17 -0.05 -0.08 -0.01 -0.01 10 1 -0.05 0.00 0.06 -0.36 0.07 0.17 0.31 -0.05 -0.06 11 1 0.05 0.03 0.01 0.26 0.23 -0.14 -0.21 -0.08 -0.09 12 6 -0.04 -0.03 -0.01 0.00 0.04 0.05 -0.01 -0.02 -0.04 13 6 0.11 0.10 0.07 -0.08 0.03 0.04 -0.01 0.00 0.06 14 1 0.02 0.02 0.02 0.09 -0.11 0.02 0.22 -0.28 -0.08 15 1 -0.52 -0.38 -0.30 -0.12 0.31 -0.26 -0.01 0.27 -0.17 16 1 -0.46 -0.41 -0.26 0.31 -0.13 0.05 0.14 -0.35 -0.06 16 17 18 A A A Frequencies -- 1031.0980 1041.2415 1043.1771 Red. masses -- 1.7602 1.0909 1.3590 Frc consts -- 1.1026 0.6969 0.8714 IR Inten -- 3.4441 5.6357 16.0654 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.01 0.08 -0.02 0.01 -0.02 -0.08 0.00 -0.06 2 6 -0.15 0.08 -0.05 0.01 -0.02 0.01 0.08 -0.05 0.03 3 1 0.21 0.02 0.09 0.04 0.10 0.02 -0.16 -0.02 -0.07 4 1 0.24 0.12 0.06 -0.08 -0.03 -0.04 -0.08 -0.04 0.00 5 1 -0.35 0.12 0.12 0.00 -0.01 -0.02 0.14 -0.06 -0.05 6 1 -0.22 0.00 -0.09 0.11 0.00 0.02 0.15 0.03 0.07 7 6 -0.01 0.00 -0.01 -0.03 0.01 -0.06 0.02 0.00 0.04 8 6 -0.02 -0.05 0.00 0.00 0.01 0.01 0.01 0.02 -0.01 9 1 0.04 0.05 -0.04 0.28 -0.21 0.64 -0.14 0.09 -0.28 10 1 -0.18 0.00 0.17 -0.10 0.08 -0.31 0.10 -0.03 0.06 11 1 0.09 0.11 -0.09 0.15 -0.14 0.40 -0.08 0.03 -0.13 12 6 0.06 0.02 -0.01 0.02 0.02 0.01 0.05 0.05 0.05 13 6 0.03 -0.04 -0.01 -0.01 0.00 0.01 -0.02 0.01 0.00 14 1 -0.31 -0.39 -0.25 -0.16 -0.18 -0.11 -0.56 -0.34 -0.23 15 1 0.22 0.03 0.16 0.05 0.11 0.00 0.18 0.20 0.09 16 1 -0.25 -0.19 -0.13 -0.08 -0.14 -0.06 -0.30 -0.22 -0.16 19 20 21 A A A Frequencies -- 1111.6246 1164.1892 1248.8237 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 0.01 0.11 -0.02 0.00 0.08 0.14 -0.04 -0.01 -0.03 2 6 -0.08 -0.05 0.03 -0.02 0.00 -0.13 0.04 0.02 -0.08 3 1 0.44 0.39 0.15 0.11 -0.24 0.02 0.35 0.25 0.12 4 1 -0.21 -0.04 -0.09 -0.09 0.23 -0.20 -0.01 0.00 -0.01 5 1 -0.10 -0.01 -0.19 0.49 -0.19 0.03 -0.38 0.14 0.09 6 1 0.26 0.08 0.12 -0.15 -0.07 -0.16 0.56 -0.33 -0.17 7 6 0.05 -0.10 0.04 0.00 -0.11 -0.07 0.01 0.00 0.03 8 6 -0.03 0.03 0.01 0.01 0.07 0.02 -0.01 -0.01 0.00 9 1 -0.28 -0.21 -0.16 -0.17 -0.30 0.02 0.00 0.03 -0.03 10 1 0.09 -0.02 -0.08 0.28 -0.05 -0.08 -0.04 0.01 -0.02 11 1 -0.19 -0.11 0.03 -0.25 -0.15 0.03 0.01 0.00 0.02 12 6 0.05 0.01 -0.06 0.00 0.03 0.10 -0.09 0.00 0.11 13 6 -0.03 0.00 0.04 0.02 0.00 -0.04 0.05 -0.02 -0.05 14 1 0.21 -0.18 -0.10 -0.23 0.10 0.07 -0.07 0.07 0.14 15 1 -0.09 0.13 -0.15 0.00 -0.15 0.07 0.10 -0.19 0.17 16 1 0.18 -0.15 0.01 -0.11 0.17 0.01 -0.13 0.15 0.00 22 23 24 A A A Frequencies -- 1278.1690 1332.7872 1337.1161 Red. masses -- 1.3003 1.2264 1.2311 Frc consts -- 1.2516 1.2836 1.2969 IR Inten -- 0.5013 1.6791 0.9813 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.05 -0.01 -0.01 -0.03 -0.02 0.00 0.02 0.00 2 6 0.05 -0.01 0.04 -0.02 0.01 0.02 -0.02 -0.01 0.03 3 1 -0.18 -0.13 -0.10 0.11 0.05 0.03 -0.18 -0.11 -0.07 4 1 0.57 0.48 0.18 0.13 0.00 0.09 0.09 0.08 0.04 5 1 -0.46 0.16 0.02 0.22 -0.07 0.01 0.01 -0.02 -0.01 6 1 0.00 0.05 0.06 -0.03 0.03 0.03 0.14 0.01 0.06 7 6 0.00 -0.10 -0.04 0.02 -0.04 -0.02 -0.04 0.04 0.02 8 6 0.01 0.06 0.01 -0.05 0.04 0.03 0.06 -0.03 -0.04 9 1 0.04 -0.09 -0.02 0.47 0.34 -0.13 -0.47 -0.35 0.15 10 1 0.19 -0.02 -0.11 0.02 0.01 -0.01 0.04 -0.01 -0.02 11 1 -0.11 -0.08 0.05 -0.21 -0.12 0.08 0.26 0.14 -0.08 12 6 -0.02 -0.01 -0.03 -0.01 -0.01 0.05 -0.01 -0.01 0.05 13 6 0.00 -0.01 0.01 0.00 0.05 -0.06 0.00 0.04 -0.06 14 1 0.01 0.04 0.00 0.39 -0.48 -0.03 0.38 -0.45 -0.01 15 1 0.03 0.03 0.01 -0.01 0.01 -0.02 0.01 -0.01 0.00 16 1 0.02 -0.06 -0.01 -0.17 0.23 -0.03 -0.16 0.22 -0.02 25 26 27 A A A Frequencies -- 1360.6808 1377.3395 1472.8907 Red. masses -- 1.3156 1.3649 1.1755 Frc consts -- 1.4351 1.5256 1.5025 IR Inten -- 1.5368 8.4876 1.5379 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.03 -0.02 -0.09 -0.09 -0.05 -0.03 0.00 0.00 2 6 -0.13 0.01 0.03 -0.07 0.06 0.01 0.03 -0.01 0.02 3 1 -0.49 -0.17 -0.18 0.36 0.19 0.13 0.11 -0.16 -0.04 4 1 0.05 -0.03 0.03 0.46 0.20 0.23 0.05 -0.05 0.15 5 1 0.21 -0.09 0.01 0.53 -0.14 0.08 0.04 0.00 -0.17 6 1 0.71 -0.12 0.07 0.08 -0.03 -0.01 -0.16 -0.09 -0.05 7 6 0.00 -0.01 -0.02 -0.04 0.01 0.03 0.05 0.03 -0.02 8 6 -0.01 0.01 0.01 0.03 0.00 -0.02 0.02 0.00 -0.01 9 1 0.13 0.08 -0.03 -0.10 -0.03 0.04 -0.11 -0.12 0.03 10 1 0.00 0.00 0.03 0.14 -0.03 -0.11 -0.31 0.11 0.18 11 1 -0.08 -0.04 0.01 0.21 0.14 -0.04 -0.23 -0.23 0.05 12 6 -0.01 0.03 -0.01 0.01 0.03 -0.03 -0.05 0.07 0.00 13 6 0.01 -0.03 0.01 0.00 -0.02 0.02 -0.01 0.02 -0.02 14 1 -0.04 0.07 0.00 -0.08 0.10 -0.03 0.14 -0.16 -0.05 15 1 0.01 -0.14 0.10 0.00 -0.06 0.04 0.09 -0.36 0.40 16 1 0.13 -0.12 0.01 0.12 -0.13 0.00 0.32 -0.34 -0.09 28 29 30 A A A Frequencies -- 1479.4760 1509.2079 1515.1722 Red. masses -- 1.1904 1.1075 1.1158 Frc consts -- 1.5352 1.4863 1.5092 IR Inten -- 1.6002 9.4420 2.2404 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 0.01 0.01 -0.07 0.02 0.00 -0.05 0.01 2 6 0.03 -0.02 0.01 0.00 0.03 0.05 0.01 -0.04 -0.06 3 1 -0.09 0.12 0.03 -0.31 0.41 0.15 -0.18 0.32 0.12 4 1 -0.15 -0.01 -0.17 0.07 0.34 -0.43 0.01 0.22 -0.33 5 1 -0.06 0.02 -0.15 0.06 0.04 -0.40 -0.02 -0.09 0.53 6 1 -0.14 -0.06 -0.04 -0.09 -0.38 -0.14 0.07 0.51 0.19 7 6 -0.07 -0.05 0.02 0.02 0.01 0.00 0.01 0.01 0.00 8 6 -0.03 0.01 0.02 0.01 0.00 -0.01 0.01 0.00 0.00 9 1 0.15 0.15 -0.04 -0.05 -0.03 -0.01 -0.03 -0.01 -0.01 10 1 0.45 -0.17 -0.26 -0.12 0.05 0.08 -0.09 0.04 0.06 11 1 0.33 0.33 -0.07 -0.10 -0.09 0.01 -0.07 -0.07 0.00 12 6 -0.04 0.05 0.00 0.01 -0.01 0.00 -0.02 0.01 0.00 13 6 -0.01 0.02 -0.02 0.00 0.00 0.00 -0.01 0.01 -0.01 14 1 0.10 -0.12 -0.03 -0.01 -0.01 0.00 0.06 -0.03 0.00 15 1 0.06 -0.26 0.28 -0.01 0.04 -0.04 0.02 -0.12 0.13 16 1 0.22 -0.24 -0.07 -0.04 0.03 0.01 0.11 -0.10 -0.03 31 32 33 A A A Frequencies -- 1731.8618 1732.9736 3011.9743 Red. masses -- 4.4554 4.4664 1.0671 Frc consts -- 7.8733 7.9030 5.7037 IR Inten -- 6.8847 6.1278 26.2978 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.05 -0.04 0.01 -0.01 0.04 -0.06 2 6 -0.04 0.05 0.00 -0.02 0.01 0.00 -0.01 -0.02 0.00 3 1 0.04 0.01 0.00 -0.06 -0.09 -0.02 -0.13 -0.32 0.85 4 1 -0.02 -0.03 0.03 0.13 0.13 0.01 0.19 -0.20 -0.17 5 1 -0.10 0.06 0.04 -0.01 0.00 0.03 0.07 0.22 0.02 6 1 0.13 -0.11 -0.04 0.06 -0.01 0.00 0.00 0.00 -0.02 7 6 -0.08 -0.04 0.03 0.35 0.15 -0.13 0.00 0.00 0.00 8 6 0.07 0.02 -0.03 -0.32 -0.09 0.13 0.00 0.00 0.00 9 1 0.05 0.08 0.01 -0.17 -0.37 -0.02 0.01 -0.01 0.00 10 1 -0.05 0.08 0.04 0.21 -0.34 -0.19 0.00 -0.01 0.00 11 1 -0.05 -0.11 -0.01 0.20 0.45 0.03 0.00 0.01 0.00 12 6 0.22 -0.33 0.08 0.05 -0.08 0.02 0.00 0.00 0.00 13 6 -0.18 0.29 -0.11 -0.04 0.07 -0.03 0.00 0.00 0.00 14 1 -0.28 0.21 0.21 -0.06 0.05 0.05 0.00 0.00 -0.01 15 1 -0.11 -0.13 0.41 -0.03 -0.03 0.09 0.00 0.00 0.00 16 1 0.34 -0.24 -0.27 0.08 -0.05 -0.06 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 3022.9987 3072.8590 3082.1479 Red. masses -- 1.0657 1.0943 1.0970 Frc consts -- 5.7377 6.0878 6.1398 IR Inten -- 36.1527 26.1188 25.4657 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.02 0.04 -0.04 -0.05 0.02 -0.01 -0.03 2 6 -0.02 -0.06 -0.04 -0.01 -0.03 0.02 0.02 0.05 -0.06 3 1 0.03 0.08 -0.21 -0.02 -0.09 0.20 -0.02 -0.08 0.20 4 1 0.02 -0.03 -0.02 -0.51 0.56 0.42 -0.23 0.24 0.18 5 1 0.28 0.84 0.08 0.08 0.23 0.03 -0.09 -0.26 -0.04 6 1 -0.05 -0.16 0.35 0.04 0.14 -0.33 -0.09 -0.32 0.77 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.01 0.01 0.01 0.04 -0.05 -0.03 0.02 -0.02 -0.02 10 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 -0.01 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 -0.01 0.02 -0.01 -0.02 0.05 0.03 0.05 -0.13 15 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 16 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.02 37 38 39 A A A Frequencies -- 3131.6875 3149.8798 3156.8528 Red. masses -- 1.0849 1.0616 1.0647 Frc consts -- 6.2689 6.2058 6.2518 IR Inten -- 30.3392 19.6814 5.8967 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 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.01 -0.03 0.00 0.01 -0.01 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.03 -0.04 -0.03 0.00 0.00 0.00 5 1 0.02 0.06 0.01 0.00 0.00 0.00 0.00 0.02 0.00 6 1 0.02 0.05 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 -0.02 0.03 0.02 0.00 0.00 0.00 8 6 0.00 0.00 0.00 -0.05 -0.01 0.02 0.00 0.00 0.00 9 1 -0.01 0.01 0.01 0.27 -0.38 -0.24 -0.03 0.04 0.02 10 1 0.00 0.00 0.00 0.22 0.53 0.05 0.01 0.02 0.00 11 1 0.00 0.00 0.00 0.33 -0.44 -0.29 0.02 -0.02 -0.02 12 6 -0.02 -0.03 0.07 0.00 0.00 0.00 0.00 -0.01 0.02 13 6 0.01 -0.01 0.00 0.00 0.00 0.00 -0.03 0.05 -0.03 14 1 0.20 0.33 -0.88 0.00 0.00 -0.01 0.04 0.06 -0.17 15 1 -0.14 0.09 0.12 0.00 0.00 0.00 0.41 -0.28 -0.34 16 1 0.02 0.03 -0.08 0.00 0.00 0.00 -0.15 -0.28 0.70 40 41 42 A A A Frequencies -- 3158.8793 3231.8451 3235.0883 Red. masses -- 1.0882 1.1153 1.1159 Frc consts -- 6.3976 6.8632 6.8807 IR Inten -- 5.9404 22.3114 21.7227 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 1 -0.01 -0.02 0.03 0.00 0.00 -0.01 0.00 0.00 0.00 4 1 -0.03 0.03 0.02 0.01 -0.01 -0.01 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 7 6 0.04 -0.05 -0.03 -0.01 0.01 0.01 0.00 0.00 0.00 8 6 -0.04 0.01 0.02 0.00 0.09 0.03 0.00 0.00 0.00 9 1 -0.43 0.59 0.38 0.07 -0.10 -0.06 0.00 0.00 0.00 10 1 0.09 0.22 0.02 -0.32 -0.72 -0.06 0.00 0.00 0.00 11 1 0.27 -0.35 -0.23 0.33 -0.41 -0.28 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 13 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.01 0.08 14 1 0.00 -0.01 0.02 0.00 0.00 0.00 0.02 0.03 -0.09 15 1 -0.03 0.02 0.02 0.00 0.00 0.00 0.53 -0.37 -0.42 16 1 0.01 0.02 -0.05 0.00 0.00 0.00 0.11 0.24 -0.56 ------------------- - 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 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 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 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 253.98277 972.242981120.72643 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): 7.10576 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: 107.91 148.45 180.65 377.27 495.25 (Kelvin) 579.39 666.62 889.27 992.10 1210.42 1223.86 1350.91 1352.92 1375.96 1405.13 1483.52 1498.11 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 4333.55 4349.42 4421.15 4434.52 4505.79 4531.97 4542.00 4544.92 4649.90 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 0.757 Vibration 8 0.978 0.994 0.420 Q Log10(Q) Ln(Q) Total Bot 0.692287D-51 -51.159714 -117.799595 Total V=0 0.280649D+15 14.448164 33.268127 Vib (Bot) 0.125777D-63 -63.900397 -147.136102 Vib (Bot) 1 0.274791D+01 0.439003 1.010841 Vib (Bot) 2 0.198777D+01 0.298366 0.687013 Vib (Bot) 3 0.162543D+01 0.210969 0.485773 Vib (Bot) 4 0.739913D+00 -0.130820 -0.301223 Vib (Bot) 5 0.537998D+00 -0.269219 -0.619900 Vib (Bot) 6 0.441730D+00 -0.354843 -0.817057 Vib (Bot) 7 0.366096D+00 -0.436405 -1.004860 Vib (Bot) 8 0.237090D+00 -0.625087 -1.439316 Vib (V=0) 0.509895D+02 1.707481 3.931620 Vib (V=0) 1 0.329303D+01 0.517596 1.191808 Vib (V=0) 2 0.254969D+01 0.406487 0.935971 Vib (V=0) 3 0.220060D+01 0.342540 0.788728 Vib (V=0) 4 0.139301D+01 0.143955 0.331468 Vib (V=0) 5 0.123447D+01 0.091480 0.210639 Vib (V=0) 6 0.116718D+01 0.067137 0.154588 Vib (V=0) 7 0.111970D+01 0.049101 0.113059 Vib (V=0) 8 0.105336D+01 0.022578 0.051989 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 0.000000367 -0.000006116 -0.000001491 2 6 0.000000020 -0.000005606 -0.000005985 3 1 -0.000000183 0.000003832 -0.000002380 4 1 0.000001624 0.000002285 0.000001254 5 1 0.000000371 0.000002977 -0.000001940 6 1 0.000000495 0.000002141 0.000001959 7 6 -0.000002970 0.000001059 0.000011031 8 6 0.000008049 -0.000001608 -0.000000480 9 1 0.000000395 -0.000000879 0.000000676 10 1 -0.000003129 0.000001653 0.000003870 11 1 -0.000000469 0.000002863 0.000004131 12 6 -0.000003154 -0.000007188 0.000006054 13 6 -0.000001137 0.000002692 -0.000012754 14 1 -0.000000182 0.000002408 -0.000004715 15 1 -0.000000564 -0.000001226 -0.000000222 16 1 0.000000467 0.000000713 0.000000991 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012754 RMS 0.000003854 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 0.61987 0.68315 0.74953 Eigenvalues --- 0.77809 0.81941 0.86526 0.95384 0.95937 Eigenvalues --- 1.47879 1.48283 Angle between quadratic step and forces= 84.78 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 -1.34893 0.00000 0.00000 0.00003 0.00003 -1.34890 Y1 1.78489 -0.00001 0.00000 -0.00011 -0.00012 1.78477 Z1 -0.45875 0.00000 0.00000 0.00005 0.00006 -0.45869 X2 1.26134 0.00000 0.00000 0.00002 0.00003 1.26137 Y2 1.71562 -0.00001 0.00000 0.00001 0.00000 1.71562 Z2 0.86887 -0.00001 0.00000 0.00005 0.00005 0.86892 X3 -1.08430 0.00000 0.00000 0.00002 0.00002 -1.08428 Y3 2.53692 0.00000 0.00000 -0.00019 -0.00020 2.53672 Z3 -2.38114 0.00000 0.00000 0.00001 0.00002 -2.38112 X4 -2.58125 0.00000 0.00000 0.00004 0.00004 -2.58121 Y4 3.12406 0.00000 0.00000 -0.00004 -0.00005 3.12400 Z4 0.53435 0.00000 0.00000 -0.00003 -0.00001 0.53434 X5 1.91285 0.00000 0.00000 -0.00006 -0.00006 1.91279 Y5 3.67694 0.00000 0.00000 0.00006 0.00005 3.67699 Z5 1.09464 0.00000 0.00000 -0.00002 -0.00002 1.09462 X6 1.04542 0.00000 0.00000 0.00006 0.00008 1.04550 Y6 0.92832 0.00000 0.00000 0.00008 0.00008 0.92840 Z6 2.77426 0.00000 0.00000 0.00009 0.00009 2.77436 X7 -2.61494 0.00000 0.00000 0.00007 0.00007 -2.61487 Y7 -0.75662 0.00000 0.00000 -0.00013 -0.00014 -0.75676 Z7 -0.59993 0.00001 0.00000 0.00025 0.00027 -0.59966 X8 -4.88756 0.00001 0.00000 -0.00013 -0.00012 -4.88768 Y8 -1.29147 0.00000 0.00000 0.00007 0.00005 -1.29142 Z8 0.34890 0.00000 0.00000 -0.00013 -0.00010 0.34879 X9 -1.54138 0.00000 0.00000 0.00024 0.00024 -1.54115 Y9 -2.24401 0.00000 0.00000 -0.00028 -0.00028 -2.24430 Z9 -1.53854 0.00000 0.00000 0.00066 0.00067 -1.53787 X10 -5.71110 0.00000 0.00000 -0.00021 -0.00020 -5.71131 Y10 -3.16710 0.00000 0.00000 0.00009 0.00008 -3.16702 Z10 0.19744 0.00000 0.00000 0.00001 0.00004 0.19748 X11 -6.02029 0.00000 0.00000 -0.00025 -0.00025 -6.02054 Y11 0.13077 0.00000 0.00000 0.00026 0.00025 0.13102 Z11 1.31155 0.00000 0.00000 -0.00055 -0.00052 1.31103 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 0.00001 -0.57007 X13 4.43394 0.00000 0.00000 0.00000 0.00000 4.43394 Y13 -1.79769 0.00000 0.00000 -0.00001 -0.00001 -1.79769 Z13 0.27518 -0.00001 0.00000 -0.00017 -0.00018 0.27500 X14 3.65503 0.00000 0.00000 0.00009 0.00008 3.65512 Y14 0.94901 0.00000 0.00000 0.00029 0.00029 0.94930 Z14 -2.46294 0.00000 0.00000 0.00009 0.00008 -2.46286 X15 5.84089 0.00000 0.00000 0.00001 0.00001 5.84090 Y15 -2.77241 0.00000 0.00000 0.00007 0.00007 -2.77235 Z15 -0.86015 0.00000 0.00000 -0.00021 -0.00022 -0.86037 X16 4.06668 0.00000 0.00000 -0.00003 -0.00002 4.06666 Y16 -2.57031 0.00000 0.00000 -0.00014 -0.00014 -2.57045 Z16 2.14537 0.00000 0.00000 -0.00022 -0.00023 2.14514 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000672 0.001800 YES RMS Displacement 0.000178 0.001200 YES Predicted change in Energy=-1.986575D-09 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-267|Freq|RB3LYP|6-31G(d)|C6H10|LKR09|08-Dec-2011|0||# fr eq b3lyp/6-31g(d) geom=connectivity||Gauche 3v2 frequency analysis||0, 1|C,-0.713825,0.944523,-0.242761|C,0.667474,0.907867,0.459784|H,-0.573 786,1.342482,-1.260045|H,-1.365937,1.653179,0.282768|H,1.012236,1.9457 55,0.579257|H,0.553213,0.491248,1.468077|C,-1.383767,-0.400385,-0.3174 67|C,-2.586387,-0.683418,0.184629|H,-0.815665,-1.18748,-0.81416|H,-3.0 22186,-1.675957,0.104479|H,-3.185802,0.069203,0.694045|C,1.706984,0.13 0479,-0.301673|C,2.346338,-0.951295,0.145621|H,1.934161,0.502195,-1.30 3333|H,3.090866,-1.467098,-0.45517|H,2.151994,-1.360151,1.135283||Vers ion=IA32W-G09RevB.01|State=1-A|HF=-234.6113293|RMSD=9.032e-009|RMSF=3. 854e-006|ZeroPoint=0.142636|Thermal=0.1498652|Dipole=0.0595123,0.14072 46,-0.0303138|DipoleDeriv=0.1091073,-0.0334781,0.013966,0.0128919,0.09 92304,-0.0350598,0.0838057,-0.0661144,0.1809318,0.1395046,0.0686778,0. 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