Entering Link 1 = C:\G09W\l1.exe PID= 2636. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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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 C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 15-Mar-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=2GB %chk=H:\3rdyearlabsmod3\Cope_Rearrangement\1_5_hexadiene_gauche3\1_5_HEXADIENE_G AUCHE3_DFT_6_31G_FREQ.chk --------------------- # freq b3lyp/6-31g(d) --------------------- 1/10=4,30=1,38=1/1,3; 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; ------------------------------------------ 1-5 hexadiene DFT gauche 3 6-31G frequency ------------------------------------------ Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -2.58639 -0.68342 0.18463 H -3.18581 0.06921 0.69403 H -3.02219 -1.67596 0.10448 C -0.71383 0.94452 -0.24276 C 0.66748 0.90787 0.45978 H -0.57379 1.34248 -1.26005 H -1.36594 1.65318 0.28277 H 1.01224 1.94576 0.57925 H 0.55322 0.49125 1.46808 C 1.70699 0.13048 -0.30167 C 2.34634 -0.9513 0.14562 H 1.93416 0.50219 -1.30334 H 2.15199 -1.36015 1.13528 H 3.09086 -1.4671 -0.45517 C -1.38377 -0.40039 -0.31746 H -0.81566 -1.18749 -0.81414 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 -2.586390 -0.683416 0.184626 2 1 0 -3.185810 0.069208 0.694033 3 1 0 -3.022189 -1.675956 0.104479 4 6 0 -0.713825 0.944522 -0.242760 5 6 0 0.667476 0.907869 0.459782 6 1 0 -0.573788 1.342478 -1.260046 7 1 0 -1.365936 1.653179 0.282769 8 1 0 1.012237 1.945758 0.579251 9 1 0 0.553218 0.491253 1.468077 10 6 0 1.706985 0.130479 -0.301674 11 6 0 2.346338 -0.951296 0.145621 12 1 0 1.934162 0.502192 -1.303335 13 1 0 2.151994 -1.360150 1.135284 14 1 0 3.090864 -1.467100 -0.455170 15 6 0 -1.383766 -0.400386 -0.317461 16 1 0 -0.815660 -1.187486 -0.814144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088689 0.000000 3 H 1.086959 1.849309 0.000000 4 C 2.517805 2.784684 3.509419 0.000000 5 C 3.632567 3.950448 4.518409 1.550129 0.000000 6 H 3.200295 3.501757 4.119167 1.101295 2.165047 7 H 2.637957 2.447457 3.722647 1.097098 2.172921 8 H 4.474193 4.599806 5.442317 2.158116 1.100158 9 H 3.589461 3.841562 4.397696 2.176652 1.096942 10 C 4.396815 4.993459 5.078706 2.554693 1.504902 11 C 4.940150 5.652154 5.417371 3.620713 2.524632 12 H 4.904598 5.512809 5.593897 2.886574 2.208540 13 H 4.879959 5.543457 5.285306 3.927268 2.793565 14 H 5.766690 6.563349 6.142169 4.509623 3.514317 15 C 1.333605 2.119198 2.118854 1.504386 2.554062 16 H 2.094544 3.077578 2.439517 2.209595 2.865849 6 7 8 9 10 6 H 0.000000 7 H 1.761906 0.000000 8 H 2.502486 2.414376 0.000000 9 H 3.072032 2.537357 1.765303 0.000000 10 C 2.754876 3.478941 2.133997 2.143211 0.000000 11 C 3.970445 4.536858 3.218817 2.654264 1.333822 12 H 2.645329 3.838117 2.545183 3.096425 1.092293 13 H 4.524565 4.709858 3.540797 2.468710 2.117748 14 H 4.687348 5.490333 4.127750 3.738138 2.119184 15 C 2.140585 2.139561 3.471212 2.781200 3.136050 16 H 2.580319 3.094414 3.885869 3.146510 2.891953 11 12 13 14 15 11 C 0.000000 12 H 2.093320 0.000000 13 H 1.088285 3.076139 0.000000 14 H 1.086887 2.436279 1.849989 0.000000 15 C 3.798898 3.577044 3.941220 4.602082 0.000000 16 H 3.312879 3.264329 3.554863 3.932935 1.090397 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 -2.586390 -0.683416 0.184626 2 1 0 -3.185810 0.069208 0.694033 3 1 0 -3.022189 -1.675956 0.104479 4 6 0 -0.713825 0.944522 -0.242760 5 6 0 0.667476 0.907869 0.459782 6 1 0 -0.573788 1.342478 -1.260046 7 1 0 -1.365936 1.653179 0.282769 8 1 0 1.012237 1.945758 0.579251 9 1 0 0.553218 0.491253 1.468077 10 6 0 1.706985 0.130479 -0.301674 11 6 0 2.346338 -0.951296 0.145621 12 1 0 1.934162 0.502192 -1.303335 13 1 0 2.151994 -1.360150 1.135284 14 1 0 3.090864 -1.467100 -0.455170 15 6 0 -1.383766 -0.400386 -0.317461 16 1 0 -0.815660 -1.187486 -0.814144 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1057704 1.8562645 1.6103300 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.6792756470 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=19758770. 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=19463141. 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. 16 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= 5.79D-15 8.00D-09. Inverted reduced A of dimension 259 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 1.47740 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 2.23505 2.24568 Alpha virt. eigenvalues -- 2.33399 2.36191 2.43007 2.48729 2.50197 Alpha virt. eigenvalues -- 2.57097 2.61792 2.77959 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 0.367732 0.366551 -0.034875 -0.000981 0.000224 2 H 0.367732 0.577876 -0.044167 -0.012368 0.000134 0.000193 3 H 0.366551 -0.044167 0.569431 0.005046 -0.000119 -0.000217 4 C -0.034875 -0.012368 0.005046 5.066794 0.344350 0.365010 5 C -0.000981 0.000134 -0.000119 0.344350 5.052026 -0.045820 6 H 0.000224 0.000193 -0.000217 0.365010 -0.045820 0.606817 7 H -0.006152 0.007215 0.000048 0.363186 -0.029086 -0.034637 8 H -0.000035 -0.000015 0.000003 -0.037634 0.359605 -0.002237 9 H 0.001506 0.000049 -0.000046 -0.036372 0.365763 0.005776 10 C 0.000197 0.000009 0.000002 -0.046794 0.402617 -0.005499 11 C 0.000122 -0.000001 0.000002 -0.001487 -0.035079 0.000216 12 H -0.000007 0.000000 0.000000 -0.001344 -0.058211 0.004442 13 H -0.000009 0.000000 0.000000 0.000224 -0.012320 0.000022 14 H 0.000001 0.000000 0.000000 -0.000124 0.005031 0.000004 15 C 0.685401 -0.034917 -0.026045 0.395991 -0.046181 -0.036259 16 H -0.045464 0.005910 -0.007781 -0.058080 -0.003506 -0.001114 7 8 9 10 11 12 1 C -0.006152 -0.000035 0.001506 0.000197 0.000122 -0.000007 2 H 0.007215 -0.000015 0.000049 0.000009 -0.000001 0.000000 3 H 0.000048 0.000003 -0.000046 0.000002 0.000002 0.000000 4 C 0.363186 -0.037634 -0.036372 -0.046794 -0.001487 -0.001344 5 C -0.029086 0.359605 0.365763 0.402617 -0.035079 -0.058211 6 H -0.034637 -0.002237 0.005776 -0.005499 0.000216 0.004442 7 H 0.596557 -0.003733 -0.002256 0.004308 -0.000091 -0.000071 8 H -0.003733 0.604318 -0.033752 -0.034318 0.000964 -0.002071 9 H -0.002256 -0.033752 0.589717 -0.039244 -0.006400 0.005396 10 C 0.004308 -0.034318 -0.039244 4.767295 0.684269 0.366366 11 C -0.000091 0.000964 -0.006400 0.684269 5.007558 -0.047392 12 H -0.000071 -0.002071 0.005396 0.366366 -0.047392 0.612346 13 H -0.000008 0.000149 0.006851 -0.034785 0.369255 0.006123 14 H 0.000003 -0.000211 0.000060 -0.024837 0.364646 -0.008274 15 C -0.039719 0.005399 -0.002275 -0.003544 0.000576 -0.000439 16 H 0.005396 0.000061 0.000036 0.008092 0.002269 0.000132 13 14 15 16 1 C -0.000009 0.000001 0.685401 -0.045464 2 H 0.000000 0.000000 -0.034917 0.005910 3 H 0.000000 0.000000 -0.026045 -0.007781 4 C 0.000224 -0.000124 0.395991 -0.058080 5 C -0.012320 0.005031 -0.046181 -0.003506 6 H 0.000022 0.000004 -0.036259 -0.001114 7 H -0.000008 0.000003 -0.039719 0.005396 8 H 0.000149 -0.000211 0.005399 0.000061 9 H 0.006851 0.000060 -0.002275 0.000036 10 C -0.034785 -0.024837 -0.003544 0.008092 11 C 0.369255 0.364646 0.000576 0.002269 12 H 0.006123 -0.008274 -0.000439 0.000132 13 H 0.570651 -0.043572 0.000022 0.000054 14 H -0.043572 0.568991 -0.000029 0.000036 15 C 0.000022 -0.000029 4.771145 0.366788 16 H 0.000054 0.000036 0.366788 0.593643 Mulliken atomic charges: 1 1 C -0.343383 2 H 0.132350 3 H 0.137291 4 C -0.311522 5 C -0.298223 6 H 0.143079 7 H 0.139040 8 H 0.143505 9 H 0.145189 10 C -0.044134 11 C -0.339427 12 H 0.123005 13 H 0.137343 14 H 0.138276 15 C -0.035917 16 H 0.133529 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.073743 4 C -0.029403 5 C -0.009529 10 C 0.078871 11 C -0.063808 15 C 0.097612 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.088667 2 H 0.012981 3 H 0.015593 4 C 0.129757 5 C 0.112985 6 H -0.050410 7 H -0.055221 8 H -0.066377 9 H -0.036792 10 C 0.059698 11 C -0.099534 12 H -0.012111 13 H 0.019579 14 H 0.018840 15 C 0.030903 16 H 0.008775 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.060093 2 H 0.000000 3 H 0.000000 4 C 0.024126 5 C 0.009816 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.047587 11 C -0.061115 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C 0.039678 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 790.1884 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= -3.9400 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= -787.0827 YYYY= -212.0991 ZZZZ= -92.1653 XXXY= -9.6282 XXXZ= -24.4500 YYYX= 3.9226 YYYZ= 1.4200 ZZZX= -1.1601 ZZZY= -2.1085 XXYY= -153.7127 XXZZ= -148.1178 YYZZ= -51.0896 XXYZ= 1.7947 YYXZ= 0.5420 ZZXY= -3.0970 N-N= 2.156792756470D+02 E-N=-9.733602861673D+02 KE= 2.322205824240D+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 --- -4.4031 -0.0006 -0.0005 -0.0003 7.2541 8.2801 Low frequencies --- 75.0344 103.1973 125.5600 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 -- 75.0036 103.1852 125.5599 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 0.25 -0.24 0.33 0.16 -0.12 0.36 0.14 0.12 0.23 3 1 0.27 -0.15 0.06 0.01 0.01 -0.06 -0.09 0.10 0.22 4 6 0.00 0.08 -0.04 -0.03 0.06 0.02 0.02 -0.06 -0.14 5 6 -0.01 0.09 -0.02 -0.02 -0.07 -0.02 -0.07 -0.10 0.04 6 1 -0.01 0.14 -0.02 -0.05 0.19 0.07 0.16 -0.14 -0.15 7 1 -0.04 0.02 0.00 0.00 0.00 0.14 0.01 0.03 -0.27 8 1 0.01 0.09 -0.04 0.05 -0.09 0.00 -0.14 -0.10 0.25 9 1 -0.05 0.12 -0.01 -0.02 -0.07 -0.02 -0.20 -0.25 -0.03 10 6 -0.02 0.02 0.04 -0.07 -0.12 -0.03 0.09 0.08 0.08 11 6 -0.23 -0.11 0.02 0.14 0.06 0.10 0.05 0.02 -0.04 12 1 0.13 0.07 0.09 -0.25 -0.28 -0.13 0.25 0.30 0.19 13 1 -0.40 -0.16 -0.03 0.32 0.23 0.20 -0.11 -0.20 -0.16 14 1 -0.25 -0.17 0.06 0.12 0.03 0.10 0.18 0.17 -0.01 15 6 0.07 0.05 -0.11 -0.07 0.08 -0.15 -0.08 -0.01 -0.08 16 1 0.03 0.16 -0.33 -0.19 0.18 -0.44 -0.20 -0.05 -0.18 4 5 6 A A A Frequencies -- 262.2206 344.2175 402.6987 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 -0.10 -0.02 0.00 0.02 0.10 0.00 -0.07 -0.09 0.00 2 1 0.01 -0.08 0.22 0.32 0.21 0.19 -0.15 -0.23 0.12 3 1 -0.20 0.04 -0.20 -0.31 0.24 -0.09 0.04 -0.12 -0.14 4 6 -0.03 -0.05 0.10 0.06 -0.15 0.04 0.01 0.02 -0.05 5 6 0.09 0.03 -0.11 0.04 0.09 0.08 0.03 0.13 0.03 6 1 -0.24 0.09 0.13 0.09 -0.12 0.05 0.11 -0.16 -0.10 7 1 0.04 -0.13 0.30 -0.04 -0.21 -0.01 0.03 0.16 -0.21 8 1 0.00 0.08 -0.22 -0.06 0.14 -0.11 0.04 0.16 -0.29 9 1 0.21 0.13 -0.06 0.13 0.22 0.14 0.01 0.43 0.15 10 6 0.17 0.06 -0.03 -0.06 0.04 0.03 0.01 -0.04 0.15 11 6 -0.01 -0.01 0.06 -0.05 0.03 -0.03 0.10 -0.09 -0.07 12 1 0.42 0.13 0.05 -0.29 -0.09 -0.07 -0.05 -0.05 0.12 13 1 -0.29 -0.04 -0.01 0.16 0.14 0.06 0.33 -0.26 -0.09 14 1 0.11 -0.04 0.22 -0.25 -0.09 -0.17 -0.02 0.04 -0.32 15 6 -0.10 -0.02 -0.03 0.03 -0.13 -0.09 -0.09 0.05 0.01 16 1 -0.23 0.04 -0.26 -0.16 -0.13 -0.30 -0.13 0.08 -0.09 7 8 9 A A A Frequencies -- 463.3221 618.0715 689.5424 Red. masses -- 1.7934 1.4233 1.5159 Frc consts -- 0.2268 0.3203 0.4247 IR Inten -- 0.4020 4.6605 11.6008 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 0.16 0.26 -0.15 -0.14 0.08 -0.26 -0.15 0.06 -0.25 3 1 -0.05 0.12 0.21 0.14 -0.12 0.43 0.19 -0.14 0.44 4 6 -0.12 0.02 0.03 -0.03 0.01 -0.03 0.06 -0.03 0.04 5 6 -0.09 0.03 -0.06 0.04 0.02 0.02 0.06 -0.01 0.06 6 1 -0.32 0.27 0.10 -0.09 0.25 0.06 0.27 0.07 0.11 7 1 -0.16 -0.21 0.29 -0.01 -0.12 0.18 0.05 -0.01 0.00 8 1 -0.03 0.03 -0.24 -0.10 0.05 0.16 0.10 0.01 -0.29 9 1 -0.11 0.21 0.01 -0.01 -0.10 -0.03 0.25 0.24 0.18 10 6 -0.02 -0.06 0.08 0.11 0.06 0.03 -0.09 -0.03 -0.04 11 6 0.08 -0.06 -0.02 0.00 -0.03 0.00 -0.02 0.04 0.00 12 1 0.15 0.05 0.16 -0.13 -0.17 -0.11 0.05 0.17 0.07 13 1 0.07 -0.32 -0.13 0.24 0.18 0.13 -0.23 -0.07 -0.09 14 1 0.21 0.20 -0.08 -0.35 -0.33 -0.18 0.25 0.23 0.17 15 6 0.07 -0.05 -0.04 -0.06 -0.01 -0.10 -0.07 0.02 -0.12 16 1 0.15 -0.07 0.08 0.06 -0.10 0.19 0.04 -0.09 0.17 10 11 12 A A A Frequencies -- 841.2854 850.6243 938.9325 Red. masses -- 2.0042 1.9447 1.3436 Frc consts -- 0.8357 0.8291 0.6979 IR Inten -- 2.5888 1.3290 39.0037 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 -0.24 -0.18 0.03 0.01 0.02 0.02 -0.29 0.17 -0.59 3 1 0.28 -0.07 -0.16 -0.24 0.01 0.05 -0.29 0.18 -0.62 4 6 0.15 -0.09 -0.03 0.09 0.10 -0.09 0.00 0.00 -0.01 5 6 -0.02 -0.10 -0.13 0.11 0.11 0.00 0.00 0.00 0.01 6 1 -0.16 0.22 0.05 -0.21 0.33 -0.03 0.01 0.04 0.01 7 1 0.35 -0.23 0.40 0.06 -0.13 0.19 0.00 -0.02 0.01 8 1 -0.13 -0.05 -0.22 0.34 -0.02 0.46 0.00 0.00 -0.03 9 1 -0.12 0.02 -0.09 -0.17 -0.25 -0.18 -0.01 0.03 0.02 10 6 -0.06 0.05 0.10 -0.09 -0.04 0.01 0.00 0.00 0.00 11 6 -0.06 0.06 0.02 -0.02 0.02 0.02 0.01 0.00 0.00 12 1 -0.09 0.00 0.08 0.07 -0.02 0.05 -0.02 0.02 0.00 13 1 0.16 -0.10 -0.01 0.03 -0.18 -0.05 -0.05 0.02 -0.01 14 1 -0.17 0.21 -0.24 0.13 0.28 -0.03 -0.01 -0.06 0.02 15 6 0.00 0.07 0.03 -0.02 -0.12 0.00 -0.02 0.01 -0.04 16 1 -0.13 -0.05 0.06 -0.13 -0.19 -0.02 0.00 -0.02 0.02 13 14 15 A A A Frequencies -- 940.3283 956.3454 976.6153 Red. masses -- 1.3474 1.4654 1.4585 Frc consts -- 0.7019 0.7897 0.8196 IR Inten -- 35.3732 2.5079 2.9410 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 0.03 0.01 -0.26 -0.23 0.14 0.21 0.08 0.09 3 1 -0.05 0.00 0.06 0.36 -0.07 -0.17 -0.31 0.05 0.06 4 6 0.00 0.02 0.00 0.02 -0.05 -0.06 0.04 0.10 -0.07 5 6 0.01 -0.01 -0.01 -0.04 0.08 0.09 -0.02 -0.10 0.02 6 1 0.02 -0.01 0.00 -0.14 0.19 0.01 -0.03 0.25 -0.01 7 1 0.02 0.04 -0.01 -0.13 -0.32 0.11 0.19 0.07 0.16 8 1 0.04 -0.02 -0.03 -0.06 0.08 0.09 0.12 -0.10 -0.34 9 1 0.02 0.00 0.00 -0.20 0.10 0.08 -0.15 0.29 0.17 10 6 -0.04 -0.03 -0.01 0.00 -0.04 -0.05 0.01 0.02 0.04 11 6 0.11 0.10 0.07 0.08 -0.03 -0.04 0.01 0.00 -0.06 12 1 0.02 0.02 0.02 -0.09 0.11 -0.02 -0.22 0.28 0.08 13 1 -0.46 -0.41 -0.26 -0.31 0.13 -0.05 -0.14 0.35 0.06 14 1 -0.52 -0.38 -0.30 0.12 -0.31 0.26 0.01 -0.27 0.17 15 6 0.00 -0.01 0.00 0.02 0.01 0.02 0.01 -0.05 0.04 16 1 0.02 0.02 -0.01 -0.22 -0.17 0.05 0.08 0.01 0.01 16 17 18 A A A Frequencies -- 1031.0978 1041.2443 1043.1770 Red. masses -- 1.7601 1.0910 1.3589 Frc consts -- 1.1025 0.6969 0.8713 IR Inten -- 3.4444 5.6275 16.0737 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 0.09 0.11 -0.09 -0.15 0.14 -0.40 0.08 -0.03 0.13 3 1 -0.18 0.00 0.17 0.10 -0.08 0.31 -0.10 0.03 -0.06 4 6 0.14 0.01 0.08 0.02 -0.01 0.02 0.08 0.00 0.06 5 6 -0.15 0.08 -0.05 -0.01 0.02 -0.01 -0.08 0.05 -0.03 6 1 0.21 0.02 0.09 -0.04 -0.10 -0.02 0.16 0.02 0.07 7 1 0.24 0.12 0.06 0.08 0.03 0.04 0.08 0.04 0.00 8 1 -0.35 0.12 0.12 0.00 0.01 0.02 -0.14 0.06 0.05 9 1 -0.22 0.00 -0.09 -0.11 0.00 -0.02 -0.15 -0.03 -0.07 10 6 0.06 0.02 -0.01 -0.02 -0.02 -0.01 -0.05 -0.05 -0.05 11 6 0.03 -0.04 -0.01 0.01 0.00 -0.01 0.02 -0.01 0.00 12 1 -0.31 -0.39 -0.25 0.16 0.18 0.11 0.56 0.34 0.23 13 1 -0.25 -0.19 -0.13 0.08 0.14 0.06 0.30 0.22 0.16 14 1 0.22 0.03 0.16 -0.05 -0.11 0.00 -0.18 -0.20 -0.09 15 6 -0.01 0.00 -0.01 0.03 -0.01 0.06 -0.02 0.00 -0.04 16 1 0.04 0.05 -0.04 -0.28 0.21 -0.64 0.14 -0.09 0.28 19 20 21 A A A Frequencies -- 1111.6262 1164.1894 1248.8244 Red. masses -- 1.5181 1.8531 1.3996 Frc consts -- 1.1053 1.4797 1.2860 IR Inten -- 3.2953 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 -0.19 -0.11 0.03 -0.25 -0.15 0.03 0.01 0.00 0.02 3 1 0.09 -0.02 -0.08 0.28 -0.05 -0.08 -0.04 0.01 -0.02 4 6 0.01 0.11 -0.02 0.00 0.08 0.14 -0.04 -0.01 -0.03 5 6 -0.08 -0.05 0.03 -0.02 0.00 -0.13 0.04 0.02 -0.08 6 1 0.44 0.39 0.15 0.11 -0.24 0.02 0.35 0.25 0.12 7 1 -0.21 -0.04 -0.09 -0.09 0.23 -0.20 -0.01 0.00 -0.01 8 1 -0.10 -0.01 -0.19 0.49 -0.19 0.03 -0.38 0.14 0.09 9 1 0.26 0.08 0.12 -0.15 -0.07 -0.16 0.56 -0.33 -0.17 10 6 0.05 0.01 -0.06 0.00 0.03 0.10 -0.09 0.00 0.11 11 6 -0.03 0.00 0.04 0.02 0.00 -0.04 0.05 -0.02 -0.05 12 1 0.21 -0.18 -0.10 -0.23 0.10 0.07 -0.07 0.07 0.14 13 1 0.18 -0.15 0.01 -0.11 0.17 0.01 -0.13 0.15 0.00 14 1 -0.09 0.13 -0.15 0.00 -0.15 0.07 0.10 -0.19 0.17 15 6 0.05 -0.10 0.04 0.00 -0.11 -0.07 0.01 0.00 0.03 16 1 -0.28 -0.21 -0.16 -0.17 -0.30 0.02 0.00 0.03 -0.03 22 23 24 A A A Frequencies -- 1278.1693 1332.7879 1337.1169 Red. masses -- 1.3003 1.2264 1.2311 Frc consts -- 1.2516 1.2836 1.2969 IR Inten -- 0.5013 1.6794 0.9810 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 -0.11 -0.08 0.05 0.21 0.12 -0.08 0.26 0.14 -0.08 3 1 0.19 -0.02 -0.11 -0.02 -0.01 0.01 0.04 -0.01 -0.02 4 6 -0.05 0.05 -0.01 0.01 0.03 0.02 0.00 0.02 0.00 5 6 0.05 -0.01 0.04 0.02 -0.01 -0.02 -0.02 -0.01 0.03 6 1 -0.18 -0.13 -0.10 -0.11 -0.05 -0.03 -0.18 -0.11 -0.07 7 1 0.57 0.48 0.18 -0.13 0.00 -0.09 0.09 0.08 0.04 8 1 -0.46 0.16 0.02 -0.22 0.07 -0.01 0.01 -0.02 -0.01 9 1 0.00 0.05 0.06 0.03 -0.03 -0.03 0.14 0.01 0.06 10 6 -0.02 -0.01 -0.03 0.01 0.01 -0.05 -0.01 -0.01 0.05 11 6 0.00 -0.01 0.01 0.00 -0.05 0.06 0.00 0.04 -0.06 12 1 0.01 0.04 0.00 -0.39 0.48 0.03 0.38 -0.45 -0.01 13 1 0.02 -0.06 -0.01 0.17 -0.23 0.03 -0.16 0.22 -0.02 14 1 0.03 0.03 0.01 0.01 -0.01 0.02 0.01 -0.01 0.00 15 6 0.00 -0.10 -0.04 -0.02 0.04 0.02 -0.04 0.04 0.02 16 1 0.04 -0.09 -0.02 -0.46 -0.34 0.13 -0.47 -0.35 0.15 25 26 27 A A A Frequencies -- 1360.6814 1377.3400 1472.8906 Red. masses -- 1.3156 1.3649 1.1755 Frc consts -- 1.4351 1.5256 1.5025 IR Inten -- 1.5368 8.4876 1.5378 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 -0.08 -0.04 0.01 0.21 0.14 -0.04 -0.23 -0.23 0.05 3 1 0.00 0.00 0.03 0.14 -0.03 -0.11 -0.31 0.11 0.18 4 6 0.08 0.03 -0.02 -0.09 -0.09 -0.05 -0.03 0.00 0.00 5 6 -0.13 0.01 0.03 -0.07 0.06 0.01 0.03 -0.01 0.02 6 1 -0.49 -0.17 -0.18 0.36 0.19 0.13 0.11 -0.16 -0.04 7 1 0.05 -0.03 0.03 0.46 0.20 0.23 0.05 -0.05 0.15 8 1 0.21 -0.09 0.01 0.53 -0.14 0.08 0.04 0.00 -0.17 9 1 0.71 -0.12 0.07 0.08 -0.03 -0.01 -0.16 -0.09 -0.05 10 6 -0.01 0.03 -0.01 0.01 0.03 -0.03 -0.05 0.07 0.00 11 6 0.01 -0.03 0.01 0.00 -0.02 0.02 -0.01 0.02 -0.02 12 1 -0.04 0.07 0.00 -0.08 0.10 -0.03 0.14 -0.16 -0.05 13 1 0.13 -0.12 0.01 0.12 -0.13 0.00 0.32 -0.34 -0.09 14 1 0.01 -0.14 0.10 0.00 -0.06 0.04 0.09 -0.36 0.40 15 6 0.00 -0.01 -0.02 -0.04 0.01 0.03 0.05 0.03 -0.02 16 1 0.13 0.08 -0.03 -0.10 -0.03 0.04 -0.11 -0.12 0.03 28 29 30 A A A Frequencies -- 1479.4767 1509.2080 1515.1724 Red. masses -- 1.1904 1.1075 1.1158 Frc consts -- 1.5352 1.4863 1.5092 IR Inten -- 1.6002 9.4420 2.2405 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 0.33 0.33 -0.07 -0.10 -0.09 0.01 -0.07 -0.07 0.00 3 1 0.45 -0.17 -0.26 -0.12 0.05 0.08 -0.09 0.04 0.06 4 6 0.04 0.01 0.01 0.01 -0.07 0.02 0.00 -0.05 0.01 5 6 0.03 -0.02 0.01 0.00 0.03 0.05 0.01 -0.04 -0.06 6 1 -0.09 0.12 0.03 -0.31 0.41 0.15 -0.18 0.32 0.12 7 1 -0.15 -0.01 -0.17 0.07 0.34 -0.43 0.01 0.22 -0.33 8 1 -0.06 0.02 -0.15 0.06 0.04 -0.40 -0.02 -0.09 0.53 9 1 -0.14 -0.06 -0.04 -0.09 -0.38 -0.14 0.07 0.51 0.19 10 6 -0.04 0.05 0.00 0.01 -0.01 0.00 -0.02 0.01 0.00 11 6 -0.01 0.02 -0.02 0.00 0.00 0.00 -0.01 0.01 -0.01 12 1 0.10 -0.12 -0.03 -0.01 -0.01 0.00 0.06 -0.03 0.00 13 1 0.22 -0.24 -0.07 -0.04 0.03 0.01 0.11 -0.10 -0.03 14 1 0.06 -0.26 0.28 -0.01 0.04 -0.04 0.02 -0.12 0.13 15 6 -0.07 -0.05 0.02 0.02 0.01 0.00 0.01 0.01 0.00 16 1 0.15 0.15 -0.04 -0.05 -0.03 -0.01 -0.03 -0.01 -0.01 31 32 33 A A A Frequencies -- 1731.8596 1732.9757 3011.9701 Red. masses -- 4.4554 4.4664 1.0671 Frc consts -- 7.8734 7.9029 5.7037 IR Inten -- 6.8861 6.1263 26.2986 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 0.11 0.01 -0.20 -0.45 -0.03 0.00 0.01 0.00 3 1 0.05 -0.08 -0.04 -0.21 0.34 0.19 0.00 -0.01 0.00 4 6 -0.01 -0.01 0.00 0.05 0.04 -0.01 -0.01 0.04 -0.06 5 6 0.04 -0.05 0.00 0.02 -0.01 0.00 -0.01 -0.02 0.00 6 1 -0.04 -0.01 0.00 0.06 0.09 0.02 -0.13 -0.32 0.85 7 1 0.02 0.03 -0.03 -0.13 -0.13 -0.01 0.19 -0.20 -0.17 8 1 0.10 -0.06 -0.04 0.01 0.00 -0.03 0.07 0.22 0.02 9 1 -0.13 0.11 0.04 -0.06 0.01 0.00 0.00 0.00 -0.02 10 6 -0.22 0.33 -0.08 -0.05 0.08 -0.02 0.00 0.00 0.00 11 6 0.18 -0.29 0.11 0.04 -0.07 0.03 0.00 0.00 0.00 12 1 0.28 -0.21 -0.21 0.06 -0.05 -0.05 0.00 0.00 -0.01 13 1 -0.34 0.24 0.27 -0.08 0.05 0.06 0.00 0.00 0.00 14 1 0.11 0.13 -0.41 0.03 0.03 -0.09 0.00 0.00 0.00 15 6 0.08 0.03 -0.03 -0.35 -0.15 0.13 0.00 0.00 0.00 16 1 -0.05 -0.08 -0.01 0.17 0.37 0.02 0.01 -0.01 0.00 34 35 36 A A A Frequencies -- 3022.9966 3072.8578 3082.1449 Red. masses -- 1.0657 1.0943 1.0970 Frc consts -- 5.7377 6.0878 6.1398 IR Inten -- 36.1518 26.1179 25.4671 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 -0.01 0.01 0.01 0.00 -0.01 0.00 3 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 4 6 0.00 -0.01 0.02 -0.04 0.04 0.05 0.02 -0.01 -0.03 5 6 -0.02 -0.06 -0.04 0.01 0.03 -0.02 0.02 0.05 -0.06 6 1 0.03 0.08 -0.21 0.02 0.09 -0.20 -0.02 -0.08 0.20 7 1 0.02 -0.03 -0.02 0.51 -0.56 -0.42 -0.23 0.24 0.18 8 1 0.28 0.84 0.08 -0.08 -0.23 -0.03 -0.09 -0.26 -0.04 9 1 -0.05 -0.16 0.35 -0.04 -0.14 0.33 -0.09 -0.32 0.77 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 -0.01 0.02 0.01 0.02 -0.05 0.03 0.05 -0.13 13 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.02 14 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.01 0.01 0.01 -0.04 0.05 0.03 0.02 -0.02 -0.02 37 38 39 A A A Frequencies -- 3131.6887 3149.8727 3156.8546 Red. masses -- 1.0849 1.0616 1.0647 Frc consts -- 6.2689 6.2058 6.2518 IR Inten -- 30.3387 19.6840 5.8951 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 -0.33 0.44 0.29 0.02 -0.02 -0.02 3 1 0.00 0.00 0.00 -0.22 -0.53 -0.05 0.01 0.02 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 -0.01 0.03 0.00 -0.01 0.01 0.00 0.00 0.00 7 1 0.00 0.00 0.00 -0.03 0.04 0.03 0.00 0.00 0.00 8 1 -0.02 -0.06 -0.01 0.00 0.00 0.00 0.00 0.02 0.00 9 1 -0.02 -0.05 0.12 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.02 0.03 -0.07 0.00 0.00 0.00 0.00 -0.01 0.02 11 6 -0.01 0.01 0.00 0.00 0.00 0.00 -0.03 0.05 -0.03 12 1 -0.20 -0.33 0.88 0.00 0.00 0.01 0.04 0.06 -0.17 13 1 -0.02 -0.03 0.08 0.00 0.00 0.00 -0.15 -0.28 0.70 14 1 0.14 -0.09 -0.12 0.00 0.00 0.00 0.41 -0.28 -0.34 15 6 0.00 0.00 0.00 0.02 -0.03 -0.02 0.00 0.00 0.00 16 1 0.01 -0.01 -0.01 -0.27 0.38 0.24 -0.03 0.04 0.02 40 41 42 A A A Frequencies -- 3158.8703 3231.8385 3235.0931 Red. masses -- 1.0882 1.1153 1.1159 Frc consts -- 6.3975 6.8632 6.8808 IR Inten -- 5.9401 22.3113 21.7225 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 0.27 -0.35 -0.23 -0.33 0.41 0.28 0.00 0.00 0.00 3 1 0.09 0.22 0.02 0.32 0.72 0.06 0.00 0.00 0.00 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 1 -0.01 -0.02 0.03 0.00 0.00 0.01 0.00 0.00 0.00 7 1 -0.03 0.03 0.02 -0.01 0.01 0.01 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.01 0.08 12 1 0.00 -0.01 0.02 0.00 0.00 0.00 0.02 0.03 -0.09 13 1 0.01 0.02 -0.05 0.00 0.00 0.00 0.11 0.24 -0.56 14 1 -0.03 0.02 0.02 0.00 0.00 0.00 0.53 -0.37 -0.42 15 6 0.04 -0.05 -0.03 0.01 -0.01 -0.01 0.00 0.00 0.00 16 1 -0.43 0.59 0.38 -0.07 0.10 0.06 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 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 -- 253.98248 972.243581120.72759 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 1.85626 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 1352.92 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 4333.55 4349.41 4421.15 4434.51 4505.80 4531.96 4542.00 4544.90 4649.89 4654.57 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 0.692248D-51 -51.159738 -117.799651 Total V=0 0.280632D+15 14.448138 33.268067 Vib (Bot) 0.125770D-63 -63.900422 -147.136158 Vib (Bot) 1 0.274784D+01 0.438992 1.010816 Vib (Bot) 2 0.198768D+01 0.298347 0.686970 Vib (Bot) 3 0.162543D+01 0.210968 0.485771 Vib (Bot) 4 0.739907D+00 -0.130823 -0.301231 Vib (Bot) 5 0.537997D+00 -0.269220 -0.619902 Vib (Bot) 6 0.441729D+00 -0.354844 -0.817059 Vib (Bot) 7 0.366095D+00 -0.436406 -1.004862 Vib (Bot) 8 0.237090D+00 -0.625088 -1.439318 Vib (V=0) 0.509864D+02 1.707455 3.931560 Vib (V=0) 1 0.329296D+01 0.517587 1.191787 Vib (V=0) 2 0.254961D+01 0.406473 0.935939 Vib (V=0) 3 0.220059D+01 0.342540 0.788727 Vib (V=0) 4 0.139301D+01 0.143953 0.331465 Vib (V=0) 5 0.123447D+01 0.091479 0.210639 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 0.051989 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.188315D+06 5.274886 12.145874 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007136 -0.000001771 0.000000038 2 1 -0.000000240 0.000002646 0.000003908 3 1 -0.000002861 0.000002053 0.000003861 4 6 0.000000778 -0.000005892 -0.000001614 5 6 -0.000000049 -0.000005543 -0.000005686 6 1 -0.000000256 0.000003796 -0.000002079 7 1 0.000001627 0.000002306 0.000001121 8 1 0.000000386 0.000002829 -0.000001958 9 1 0.000000440 0.000002257 0.000001753 10 6 -0.000002835 -0.000007877 0.000006155 11 6 -0.000001957 0.000003630 -0.000012525 12 1 -0.000000204 0.000002512 -0.000004759 13 1 0.000000530 0.000000710 0.000000876 14 1 -0.000000149 -0.000001548 -0.000000492 15 6 -0.000002443 0.000000133 0.000010471 16 1 0.000000097 -0.000000241 0.000000929 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012525 RMS 0.000003777 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= 84.66 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 -4.88757 0.00001 0.00000 -0.00012 -0.00011 -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 0.34880 X2 -6.02031 0.00000 0.00000 -0.00024 -0.00023 -6.02054 Y2 0.13078 0.00000 0.00000 0.00026 0.00025 0.13103 Z2 1.31153 0.00000 0.00000 -0.00053 -0.00050 1.31103 X3 -5.71111 0.00000 0.00000 -0.00020 -0.00020 -5.71131 Y3 -3.16710 0.00000 0.00000 0.00009 0.00008 -3.16702 Z3 0.19744 0.00000 0.00000 0.00002 0.00005 0.19748 X4 -1.34893 0.00000 0.00000 0.00003 0.00003 -1.34890 Y4 1.78489 -0.00001 0.00000 -0.00011 -0.00012 1.78477 Z4 -0.45875 0.00000 0.00000 0.00005 0.00006 -0.45869 X5 1.26135 0.00000 0.00000 0.00002 0.00003 1.26137 Y5 1.71562 -0.00001 0.00000 0.00001 0.00000 1.71563 Z5 0.86886 -0.00001 0.00000 0.00005 0.00005 0.86891 X6 -1.08430 0.00000 0.00000 0.00003 0.00002 -1.08428 Y6 2.53692 0.00000 0.00000 -0.00019 -0.00020 2.53672 Z6 -2.38114 0.00000 0.00000 0.00000 0.00001 -2.38113 X7 -2.58124 0.00000 0.00000 0.00004 0.00004 -2.58121 Y7 3.12406 0.00000 0.00000 -0.00004 -0.00005 3.12401 Z7 0.53436 0.00000 0.00000 -0.00004 -0.00002 0.53433 X8 1.91285 0.00000 0.00000 -0.00006 -0.00006 1.91279 Y8 3.67695 0.00000 0.00000 0.00005 0.00005 3.67700 Z8 1.09463 0.00000 0.00000 -0.00001 -0.00001 1.09461 X9 1.04543 0.00000 0.00000 0.00005 0.00007 1.04550 Y9 0.92833 0.00000 0.00000 0.00008 0.00007 0.92840 Z9 2.77426 0.00000 0.00000 0.00009 0.00009 2.77435 X10 3.22573 0.00000 0.00000 0.00004 0.00004 3.22577 Y10 0.24657 -0.00001 0.00000 0.00009 0.00008 0.24665 Z10 -0.57008 0.00001 0.00000 0.00002 0.00002 -0.57007 X11 4.43394 0.00000 0.00000 -0.00001 0.00000 4.43394 Y11 -1.79769 0.00000 0.00000 0.00000 -0.00001 -1.79770 Z11 0.27518 -0.00001 0.00000 -0.00017 -0.00018 0.27501 X12 3.65504 0.00000 0.00000 0.00009 0.00008 3.65512 Y12 0.94901 0.00000 0.00000 0.00029 0.00029 0.94929 Z12 -2.46295 0.00000 0.00000 0.00009 0.00009 -2.46286 X13 4.06668 0.00000 0.00000 -0.00004 -0.00002 4.06666 Y13 -2.57031 0.00000 0.00000 -0.00014 -0.00014 -2.57045 Z13 2.14538 0.00000 0.00000 -0.00022 -0.00023 2.14515 X14 5.84089 0.00000 0.00000 0.00001 0.00002 5.84090 Y14 -2.77242 0.00000 0.00000 0.00007 0.00007 -2.77235 Z14 -0.86015 0.00000 0.00000 -0.00020 -0.00022 -0.86036 X15 -2.61494 0.00000 0.00000 0.00007 0.00007 -2.61487 Y15 -0.75662 0.00000 0.00000 -0.00013 -0.00014 -0.75676 Z15 -0.59991 0.00001 0.00000 0.00024 0.00026 -0.59966 X16 -1.54137 0.00000 0.00000 0.00023 0.00023 -1.54115 Y16 -2.24402 0.00000 0.00000 -0.00027 -0.00028 -2.24430 Z16 -1.53851 0.00000 0.00000 0.00063 0.00065 -1.53786 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000646 0.001800 YES RMS Displacement 0.000172 0.001200 YES Predicted change in Energy=-1.928043D-09 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-266|Freq|RB3LYP|6-31G(d)|C6H10|JL5810|15-Mar-2013|0||# f req b3lyp/6-31g(d)||1-5 hexadiene DFT gauche 3 6-31G frequency||0,1|C, -2.58639,-0.683416,0.184626|H,-3.18581,0.069208,0.694033|H,-3.022189,- 1.675956,0.104479|C,-0.713825,0.944522,-0.24276|C,0.667476,0.907869,0. 459782|H,-0.573788,1.342478,-1.260046|H,-1.365936,1.653179,0.282769|H, 1.012237,1.945758,0.579251|H,0.553218,0.491253,1.468077|C,1.706985,0.1 30479,-0.301674|C,2.346338,-0.951296,0.145621|H,1.934162,0.502192,-1.3 03335|H,2.151994,-1.36015,1.135284|H,3.090864,-1.4671,-0.45517|C,-1.38 3766,-0.400386,-0.317461|H,-0.81566,-1.187486,-0.814144||Version=EM64W -G09RevC.01|State=1-A|HF=-234.6113293|RMSD=9.032e-009|RMSF=3.777e-006| ZeroPoint=0.142636|Thermal=0.1498652|Dipole=0.0595133,0.1407249,-0.030 3141|DipoleDeriv=-0.1244714,-0.0275089,-0.1079113,-0.0658431,0.0713894 ,0.1093411,-0.1144043,0.1169793,-0.2129184,0.0129159,0.0253953,0.05788 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7,-0.00002232,-0.00014083,-0.00005791,-0.00021647,0.00035157,-0.000431 64,0.00015129,0.00007282,0.00061338,-0.00000346,0.00003579,0.00002634, -0.00007106,-0.00013269,-0.00006759,-0.00013701,0.00005312,0.00003513, -0.00001180,0.06944275,-0.09190547,-0.10134438,-0.08166600,0.10320952, 0.09526762||-0.00000714,0.00000177,-0.00000004,0.00000024,-0.00000265, -0.00000391,0.00000286,-0.00000205,-0.00000386,-0.00000078,0.00000589, 0.00000161,0.00000005,0.00000554,0.00000569,0.00000026,-0.00000380,0.0 0000208,-0.00000163,-0.00000231,-0.00000112,-0.00000039,-0.00000283,0. 00000196,-0.00000044,-0.00000226,-0.00000175,0.00000283,0.00000788,-0. 00000615,0.00000196,-0.00000363,0.00001253,0.00000020,-0.00000251,0.00 000476,-0.00000053,-0.00000071,-0.00000088,0.00000015,0.00000155,0.000 00049,0.00000244,-0.00000013,-0.00001047,-0.00000010,0.00000024,-0.000 00093|||@ MICHAEL FARADAY, ASKED BY A POLITICIAN WHAT GOOD HIS ELECTRICAL DISCOVERIES WERE, REPLIED "AT PRESENT I DO NOT KNOW, BUT ONE DAY YOU WILL BE ABLE TO TAX THEM." Job cpu time: 0 days 0 hours 1 minutes 18.0 seconds. File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 15 15:34:40 2013.