Entering Link 1 = C:\G09W\l1.exe PID= 5388. 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 01-Nov-2012 ****************************************** %chk=\\ic.ac.uk\homes\jt2010\Desktop\3rdyearlab\Module 3\boat_freq_6-31G.chk ------------------------------------- # freq b3lyp/6-31+g 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=10,11=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 ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.37161 1.16148 1.07015 C -0.37161 -0.18247 1.38973 C 0.69187 -1.0042 1.0701 C 0.69187 -1.0042 -1.0701 C -0.37161 -0.18247 -1.38973 C -0.37161 1.16148 -1.07015 H -1.24152 1.75656 1.27619 H -1.32458 -0.65046 1.56707 H -1.32458 -0.65046 -1.56707 H 0.55724 1.70052 -1.09614 H -1.24152 1.75656 -1.27619 H 0.55724 1.70052 1.09614 H 0.63058 -2.05647 1.27576 H 1.68642 -0.59901 1.09614 H 1.68642 -0.59901 -1.09614 H 0.63058 -2.05647 -1.27576 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 -0.371612 1.161480 1.070151 2 6 0 -0.371612 -0.182471 1.389727 3 6 0 0.691869 -1.004201 1.070105 4 6 0 0.691869 -1.004201 -1.070105 5 6 0 -0.371612 -0.182471 -1.389727 6 6 0 -0.371612 1.161480 -1.070151 7 1 0 -1.241524 1.756557 1.276194 8 1 0 -1.324575 -0.650455 1.567065 9 1 0 -1.324575 -0.650455 -1.567065 10 1 0 0.557235 1.700520 -1.096139 11 1 0 -1.241524 1.756557 -1.276194 12 1 0 0.557235 1.700520 1.096139 13 1 0 0.630581 -2.056468 1.275757 14 1 0 1.686417 -0.599007 1.096143 15 1 0 1.686417 -0.599007 -1.096143 16 1 0 0.630581 -2.056468 -1.275757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381424 0.000000 3 C 2.412709 1.381445 0.000000 4 C 3.225191 2.803035 2.140210 0.000000 5 C 2.803070 2.779453 2.803035 1.381445 0.000000 6 C 2.140301 2.803070 3.225191 2.412709 1.381424 7 H 1.073926 2.128254 3.376724 4.106691 3.409356 8 H 2.106697 1.076382 2.106692 3.338540 3.141618 9 H 3.338586 3.141618 3.338540 2.106692 1.076382 10 H 2.417877 3.253911 3.467888 2.708195 2.120048 11 H 2.572196 3.409356 4.106691 3.376724 2.128254 12 H 1.074242 2.120048 2.708195 3.467888 3.253911 13 H 3.376663 2.128202 1.073925 2.571787 3.408968 14 H 2.708408 2.120184 1.074237 2.417837 3.254003 15 H 3.468087 3.254003 2.417837 1.074237 2.120184 16 H 4.106442 3.408968 2.571787 1.073925 2.128202 6 7 8 9 10 6 C 0.000000 7 H 2.572196 0.000000 8 H 3.338586 2.425946 0.000000 9 H 2.106697 3.726222 3.134131 0.000000 10 H 1.074242 2.977690 4.020068 3.047961 0.000000 11 H 1.073926 2.552387 3.726222 2.425946 1.808617 12 H 2.417877 1.808617 3.047961 4.020068 2.192277 13 H 4.106442 4.247816 2.425772 3.725741 4.443672 14 H 3.468087 3.762173 3.048030 4.020124 3.371791 15 H 2.708408 4.444041 4.020124 3.048030 2.561811 16 H 3.376663 4.955441 3.725741 2.425772 3.761994 11 12 13 14 15 11 H 0.000000 12 H 2.977690 0.000000 13 H 4.955441 3.761994 0.000000 14 H 4.444041 2.561811 1.808657 0.000000 15 H 3.762173 3.371791 2.977397 2.192286 0.000000 16 H 4.247816 4.443672 2.551515 2.977397 1.808657 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.371612 1.161480 1.070151 2 6 0 -0.371612 -0.182471 1.389727 3 6 0 0.691869 -1.004201 1.070105 4 6 0 0.691869 -1.004201 -1.070105 5 6 0 -0.371612 -0.182471 -1.389727 6 6 0 -0.371612 1.161480 -1.070151 7 1 0 -1.241524 1.756557 1.276194 8 1 0 -1.324575 -0.650455 1.567065 9 1 0 -1.324575 -0.650455 -1.567065 10 1 0 0.557235 1.700520 -1.096139 11 1 0 -1.241524 1.756557 -1.276194 12 1 0 0.557235 1.700520 1.096139 13 1 0 0.630581 -2.056468 1.275757 14 1 0 1.686417 -0.599007 1.096143 15 1 0 1.686417 -0.599007 -1.096143 16 1 0 0.630581 -2.056468 -1.275757 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349482 3.7584416 2.3801498 Standard basis: 6-31+G (6D, 7F) There are 49 symmetry adapted basis functions of A' symmetry. There are 49 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. 98 basis functions, 196 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8295602229 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 98 RedAO= T NBF= 49 49 NBsUse= 98 1.00D-06 NBFU= 49 49 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.38D-02 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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") 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=12872408. SCF Done: E(RB3LYP) = -234.499991152 A.U. after 11 cycles Convg = 0.3380D-08 -V/T = 2.0046 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 98 NOA= 23 NOB= 23 NVA= 75 NVB= 75 **** Warning!!: The largest alpha MO coefficient is 0.45934273D+02 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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=12573310. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4. 27 vectors produced by pass 0 Test12= 6.39D-15 3.70D-09 XBig12= 1.25D+02 7.99D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 6.39D-15 3.70D-09 XBig12= 2.85D+01 2.27D+00. 27 vectors produced by pass 2 Test12= 6.39D-15 3.70D-09 XBig12= 6.26D-01 1.31D-01. 27 vectors produced by pass 3 Test12= 6.39D-15 3.70D-09 XBig12= 2.13D-03 9.88D-03. 27 vectors produced by pass 4 Test12= 6.39D-15 3.70D-09 XBig12= 3.89D-06 4.25D-04. 20 vectors produced by pass 5 Test12= 6.39D-15 3.70D-09 XBig12= 6.10D-09 1.10D-05. 4 vectors produced by pass 6 Test12= 6.39D-15 3.70D-09 XBig12= 6.56D-12 3.87D-07. 3 vectors produced by pass 7 Test12= 6.39D-15 3.70D-09 XBig12= 3.69D-14 7.68D-08. Inverted reduced A of dimension 162 with in-core refinement. Isotropic polarizability for W= 0.000000 78.57 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") The electronic state is 1-A'. Alpha occ. eigenvalues -- -10.18541 -10.18538 -10.18538 -10.18537 -10.17476 Alpha occ. eigenvalues -- -10.17469 -0.81961 -0.77520 -0.70408 -0.65224 Alpha occ. eigenvalues -- -0.57930 -0.53747 -0.49547 -0.46416 -0.45276 Alpha occ. eigenvalues -- -0.41287 -0.39357 -0.38409 -0.36404 -0.35580 Alpha occ. eigenvalues -- -0.34415 -0.24604 -0.21979 Alpha virt. eigenvalues -- -0.01818 0.00072 0.01495 0.02427 0.02917 Alpha virt. eigenvalues -- 0.03208 0.05438 0.05490 0.06440 0.06526 Alpha virt. eigenvalues -- 0.07731 0.09677 0.10321 0.10588 0.10730 Alpha virt. eigenvalues -- 0.11138 0.11163 0.13676 0.14751 0.15446 Alpha virt. eigenvalues -- 0.16138 0.16213 0.17948 0.18056 0.18847 Alpha virt. eigenvalues -- 0.20803 0.21990 0.22012 0.27344 0.27427 Alpha virt. eigenvalues -- 0.29342 0.30333 0.30748 0.33274 0.33736 Alpha virt. eigenvalues -- 0.34760 0.35547 0.35636 0.36418 0.41701 Alpha virt. eigenvalues -- 0.43957 0.59467 0.61545 0.67564 0.67808 Alpha virt. eigenvalues -- 0.69177 0.72480 0.74037 0.77415 0.77563 Alpha virt. eigenvalues -- 0.79452 0.82202 0.84547 0.84761 0.86859 Alpha virt. eigenvalues -- 0.90067 0.91687 0.92421 0.97998 1.00565 Alpha virt. eigenvalues -- 1.05992 1.07554 1.12798 1.12970 1.15256 Alpha virt. eigenvalues -- 1.16460 1.17528 1.19419 1.20477 1.23622 Alpha virt. eigenvalues -- 1.32344 1.37487 1.46593 1.74680 1.86688 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.049432 0.217207 -0.279472 -0.160609 0.031554 -0.014609 2 C 0.217207 5.208339 0.217184 0.031675 -0.053182 0.031554 3 C -0.279472 0.217184 6.049774 -0.015124 0.031675 -0.160609 4 C -0.160609 0.031675 -0.015124 6.049774 0.217184 -0.279472 5 C 0.031554 -0.053182 0.031675 0.217184 5.208339 0.217207 6 C -0.014609 0.031554 -0.160609 -0.279472 0.217207 6.049432 7 H 0.366868 -0.037377 0.019864 0.000202 -0.001581 -0.017048 8 H -0.053810 0.400455 -0.053764 0.003966 -0.011505 0.003968 9 H 0.003968 -0.011505 0.003966 -0.053764 0.400455 -0.053810 10 H -0.066244 0.010451 0.010540 0.015748 -0.089062 0.424010 11 H -0.017048 -0.001581 0.000202 0.019864 -0.037377 0.366868 12 H 0.424010 -0.089062 0.015748 0.010540 0.010451 -0.066244 13 H 0.019865 -0.037434 0.366956 -0.017109 -0.001549 0.000199 14 H 0.015741 -0.089009 0.423986 -0.066289 0.010438 0.010571 15 H 0.010571 0.010438 -0.066289 0.423986 -0.089009 0.015741 16 H 0.000199 -0.001549 -0.017109 0.366956 -0.037434 0.019865 7 8 9 10 11 12 1 C 0.366868 -0.053810 0.003968 -0.066244 -0.017048 0.424010 2 C -0.037377 0.400455 -0.011505 0.010451 -0.001581 -0.089062 3 C 0.019864 -0.053764 0.003966 0.010540 0.000202 0.015748 4 C 0.000202 0.003966 -0.053764 0.015748 0.019864 0.010540 5 C -0.001581 -0.011505 0.400455 -0.089062 -0.037377 0.010451 6 C -0.017048 0.003968 -0.053810 0.424010 0.366868 -0.066244 7 H 0.527157 -0.005900 0.000066 0.001249 -0.002542 -0.034471 8 H -0.005900 0.552179 -0.000765 -0.000094 0.000066 0.004924 9 H 0.000066 -0.000765 0.552179 0.004924 -0.005900 -0.000094 10 H 0.001249 -0.000094 0.004924 0.538787 -0.034471 -0.004897 11 H -0.002542 0.000066 -0.005900 -0.034471 0.527157 0.001249 12 H -0.034471 0.004924 -0.000094 -0.004897 0.001249 0.538787 13 H -0.000222 -0.005903 0.000066 -0.000021 0.000000 0.000034 14 H 0.000034 0.004923 -0.000094 -0.000376 -0.000021 0.002932 15 H -0.000021 -0.000094 0.004923 0.002932 0.000034 -0.000376 16 H 0.000000 0.000066 -0.005903 0.000034 -0.000222 -0.000021 13 14 15 16 1 C 0.019865 0.015741 0.010571 0.000199 2 C -0.037434 -0.089009 0.010438 -0.001549 3 C 0.366956 0.423986 -0.066289 -0.017109 4 C -0.017109 -0.066289 0.423986 0.366956 5 C -0.001549 0.010438 -0.089009 -0.037434 6 C 0.000199 0.010571 0.015741 0.019865 7 H -0.000222 0.000034 -0.000021 0.000000 8 H -0.005903 0.004923 -0.000094 0.000066 9 H 0.000066 -0.000094 0.004923 -0.005903 10 H -0.000021 -0.000376 0.002932 0.000034 11 H 0.000000 -0.000021 0.000034 -0.000222 12 H 0.000034 0.002932 -0.000376 -0.000021 13 H 0.527132 -0.034464 0.001251 -0.002546 14 H -0.034464 0.538773 -0.004896 0.001251 15 H 0.001251 -0.004896 0.538773 -0.034464 16 H -0.002546 0.001251 -0.034464 0.527132 Mulliken atomic charges: 1 1 C -0.547622 2 C 0.193398 3 C -0.547527 4 C -0.547527 5 C 0.193398 6 C -0.547622 7 H 0.183721 8 H 0.161291 9 H 0.161291 10 H 0.186492 11 H 0.183721 12 H 0.186492 13 H 0.183745 14 H 0.186502 15 H 0.186502 16 H 0.183745 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.177408 2 C 0.354689 3 C -0.177280 4 C -0.177280 5 C 0.354689 6 C -0.177408 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.059584 2 C -0.160671 3 C 0.059389 4 C 0.059389 5 C -0.160671 6 C 0.059584 7 H 0.007693 8 H 0.023975 9 H 0.023975 10 H 0.001123 11 H 0.007693 12 H 0.001123 13 H 0.007783 14 H 0.001124 15 H 0.001123 16 H 0.007783 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.068400 2 C -0.136696 3 C 0.068295 4 C 0.068295 5 C -0.136696 6 C 0.068400 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 589.5209 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0330 Y= 0.0158 Z= 0.0000 Tot= 0.0366 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.3888 YY= -36.5309 ZZ= -46.0678 XY= 0.0919 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.2737 YY= 3.1316 ZZ= -6.4053 XY= 0.0919 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2050 YYY= -1.7017 ZZZ= 0.0000 XYY= -0.4657 XXY= 1.3703 XXZ= 0.0000 XZZ= -2.1890 YZZ= -1.0702 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -145.0968 YYYY= -283.1078 ZZZZ= -463.5168 XXXY= 45.4154 XXXZ= 0.0000 YYYX= 43.8850 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -71.1028 XXZZ= -89.8311 YYZZ= -116.9415 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 17.5391 N-N= 2.288295602229D+02 E-N=-1.000389443170D+03 KE= 2.334240017389D+02 Symmetry A' KE= 1.166300600252D+02 Symmetry A" KE= 1.167939417137D+02 Exact polarizability: 63.930 -10.808 80.636 0.000 0.000 91.153 Approx polarizability: 94.594 -21.873 128.398 0.000 0.000 138.142 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -565.3725 -160.7118 -134.4361 -127.5137 -104.4558 -0.0006 Low frequencies --- -0.0006 0.0005 279.4869 ****** 2 imaginary frequencies (negative Signs) ****** 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 -- -565.3704 -133.6696 279.4867 Red. masses -- 9.0398 2.0904 7.9818 Frc consts -- 1.7024 0.0220 0.3673 IR Inten -- 2.0215 0.0007 0.2627 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.43 0.15 0.03 -0.01 0.02 0.02 0.39 2 6 -0.02 0.05 0.00 -0.02 0.04 0.00 -0.05 -0.02 0.08 3 6 0.02 -0.02 -0.42 -0.12 -0.10 0.01 0.03 0.01 0.39 4 6 0.02 -0.02 0.42 0.12 0.10 0.01 0.03 0.01 -0.39 5 6 -0.02 0.05 0.00 0.02 -0.04 0.00 -0.05 -0.02 -0.08 6 6 0.00 -0.03 -0.43 -0.15 -0.03 -0.01 0.02 0.02 -0.39 7 1 -0.03 0.01 0.16 0.27 0.19 0.06 0.01 0.05 0.24 8 1 0.00 0.01 0.00 -0.08 0.17 0.00 -0.06 -0.03 0.03 9 1 0.00 0.01 0.00 0.08 -0.17 0.00 -0.06 -0.03 -0.03 10 1 0.01 -0.04 0.20 -0.25 0.13 -0.12 0.05 -0.04 -0.15 11 1 -0.03 0.01 -0.16 -0.27 -0.19 0.06 0.01 0.05 -0.24 12 1 0.01 -0.04 -0.20 0.25 -0.13 -0.12 0.05 -0.04 0.15 13 1 0.01 0.03 -0.16 -0.32 -0.10 -0.06 0.04 -0.02 0.24 14 1 0.03 -0.03 0.20 -0.05 -0.28 0.12 0.00 0.06 0.15 15 1 0.03 -0.03 -0.20 0.05 0.28 0.12 0.00 0.06 -0.15 16 1 0.01 0.03 0.16 0.32 0.10 -0.06 0.04 -0.02 -0.24 4 5 6 A" A" A" Frequencies -- 336.6341 345.7596 348.4025 Red. masses -- 1.8509 4.4108 1.6378 Frc consts -- 0.1236 0.3107 0.1171 IR Inten -- 1.7110 0.0004 4.4533 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.05 -0.07 -0.03 0.16 0.20 0.07 -0.05 0.00 2 6 -0.02 -0.02 0.13 -0.07 0.12 0.01 -0.10 -0.05 -0.01 3 6 -0.07 -0.02 -0.06 -0.12 0.13 -0.21 0.01 0.08 0.01 4 6 0.07 0.02 -0.06 0.12 -0.13 -0.21 -0.01 -0.08 0.01 5 6 0.02 0.02 0.13 0.07 -0.12 0.01 0.10 0.05 -0.01 6 6 0.06 0.05 -0.07 0.03 -0.16 0.20 -0.07 0.05 0.00 7 1 -0.01 0.00 0.00 -0.01 0.17 0.24 0.24 0.17 0.04 8 1 0.05 0.01 0.56 -0.08 0.15 0.04 -0.10 -0.05 -0.01 9 1 -0.05 -0.01 0.56 0.08 -0.15 0.04 0.10 0.05 -0.01 10 1 0.04 0.08 -0.26 0.02 -0.14 0.19 -0.22 0.31 -0.04 11 1 0.01 0.00 0.00 0.01 -0.17 0.24 -0.24 -0.17 0.04 12 1 -0.04 -0.08 -0.26 -0.02 0.14 0.19 0.22 -0.31 -0.04 13 1 0.00 -0.01 0.02 -0.08 0.13 -0.23 0.29 0.08 0.05 14 1 -0.08 0.00 -0.25 -0.13 0.16 -0.24 -0.10 0.36 -0.02 15 1 0.08 0.00 -0.25 0.13 -0.16 -0.24 0.10 -0.36 -0.02 16 1 0.00 0.01 0.02 0.08 -0.13 -0.23 -0.29 -0.08 0.05 7 8 9 A' A' A' Frequencies -- 360.0308 398.6410 728.8635 Red. masses -- 1.8401 1.6452 1.5476 Frc consts -- 0.1405 0.1540 0.4844 IR Inten -- 0.0348 0.0219 0.0216 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 0.00 0.05 -0.06 -0.02 0.03 -0.03 0.00 2 6 0.09 0.04 0.15 -0.08 -0.04 0.09 0.00 0.00 0.15 3 6 -0.02 -0.05 0.00 -0.02 0.08 -0.02 -0.01 0.04 0.00 4 6 -0.02 -0.05 0.00 -0.02 0.08 0.02 -0.01 0.04 0.00 5 6 0.09 0.04 -0.15 -0.08 -0.04 -0.09 0.00 0.00 -0.15 6 6 -0.05 0.01 0.00 0.05 -0.06 0.02 0.03 -0.03 0.00 7 1 -0.08 -0.06 0.11 0.22 0.16 0.04 -0.10 -0.08 -0.41 8 1 0.14 0.07 0.53 -0.05 -0.02 0.28 -0.06 -0.02 -0.19 9 1 0.14 0.07 -0.53 -0.05 -0.02 -0.28 -0.06 -0.02 0.19 10 1 -0.11 0.12 0.17 0.18 -0.28 0.11 -0.03 0.07 -0.22 11 1 -0.08 -0.06 -0.11 0.22 0.16 -0.04 -0.10 -0.08 0.41 12 1 -0.11 0.12 -0.17 0.18 -0.28 -0.11 -0.03 0.07 0.22 13 1 -0.10 -0.02 0.11 0.26 0.08 0.04 -0.10 -0.03 -0.38 14 1 0.02 -0.16 -0.16 -0.11 0.31 -0.10 0.03 -0.05 0.18 15 1 0.02 -0.16 0.16 -0.11 0.31 0.10 0.03 -0.05 -0.18 16 1 -0.10 -0.02 -0.11 0.26 0.08 -0.04 -0.10 -0.03 0.38 10 11 12 A" A' A' Frequencies -- 750.1974 753.7373 840.7959 Red. masses -- 1.5484 1.1086 1.0825 Frc consts -- 0.5134 0.3711 0.4509 IR Inten -- 92.7892 1.0138 13.2388 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.03 -0.04 -0.01 -0.02 -0.01 -0.03 -0.01 2 6 0.00 0.00 0.14 0.00 0.00 0.01 -0.02 0.04 0.00 3 6 0.00 0.03 -0.03 0.03 0.03 0.02 0.03 -0.01 0.01 4 6 0.00 -0.03 -0.03 0.03 0.03 -0.02 0.03 -0.01 -0.01 5 6 0.00 0.00 0.14 0.00 0.00 -0.01 -0.02 0.04 0.00 6 6 -0.03 0.02 -0.03 -0.04 -0.01 0.02 -0.01 -0.03 0.01 7 1 -0.04 0.00 -0.40 0.14 0.15 0.28 -0.03 0.06 -0.39 8 1 -0.07 -0.03 -0.34 0.03 -0.06 -0.01 -0.02 0.04 0.00 9 1 0.07 0.03 -0.34 0.03 -0.06 0.01 -0.02 0.04 0.00 10 1 -0.01 -0.01 0.10 0.06 -0.18 0.27 0.02 -0.07 0.30 11 1 0.04 0.00 -0.40 0.14 0.15 -0.28 -0.03 0.06 0.39 12 1 0.01 0.01 0.10 0.06 -0.18 -0.27 0.02 -0.07 -0.30 13 1 -0.03 -0.04 -0.41 -0.21 -0.02 -0.31 -0.03 0.06 0.38 14 1 0.01 0.00 0.11 0.10 -0.16 0.29 0.05 -0.06 0.30 15 1 -0.01 0.00 0.11 0.10 -0.16 -0.29 0.05 -0.06 -0.30 16 1 0.03 0.04 -0.41 -0.21 -0.02 0.31 -0.03 0.06 -0.38 13 14 15 A" A" A' Frequencies -- 844.8746 943.2840 977.3455 Red. masses -- 1.2253 1.0684 1.2905 Frc consts -- 0.5153 0.5601 0.7263 IR Inten -- 0.0002 0.0007 2.5662 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 0.00 0.04 0.00 -0.01 -0.02 0.02 -0.03 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.09 3 6 0.05 0.05 0.00 -0.02 -0.03 0.01 0.01 -0.02 -0.04 4 6 -0.05 -0.05 0.00 0.02 0.03 0.01 0.01 -0.02 0.04 5 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.00 -0.09 6 6 0.07 0.00 0.00 -0.04 0.00 -0.01 -0.02 0.02 0.03 7 1 0.10 0.15 0.30 -0.07 -0.22 0.21 0.08 0.06 0.33 8 1 0.06 -0.11 0.00 -0.10 0.20 0.00 -0.05 -0.06 -0.34 9 1 -0.06 0.11 0.00 0.10 -0.20 0.00 -0.05 -0.06 0.34 10 1 -0.03 0.16 -0.30 0.11 -0.25 -0.22 0.02 -0.05 -0.26 11 1 -0.10 -0.15 0.30 0.07 0.22 0.21 0.08 0.06 -0.33 12 1 0.03 -0.16 -0.30 -0.11 0.25 -0.22 0.02 -0.05 0.26 13 1 -0.18 0.01 -0.30 0.22 -0.08 -0.21 0.04 0.05 0.37 14 1 0.11 -0.12 0.30 -0.13 0.24 0.22 0.00 0.00 0.20 15 1 -0.11 0.12 0.30 0.13 -0.24 0.22 0.00 0.00 -0.20 16 1 0.18 -0.01 -0.30 -0.22 0.08 -0.21 0.04 0.05 -0.37 16 17 18 A' A" A' Frequencies -- 980.8856 1016.5342 1026.8262 Red. masses -- 1.0832 1.2414 1.1580 Frc consts -- 0.6141 0.7558 0.7194 IR Inten -- 0.6425 33.1838 0.0013 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 -0.02 0.03 0.01 0.03 0.04 -0.03 -0.01 2 6 0.00 0.00 0.01 -0.03 -0.01 -0.07 -0.02 -0.01 -0.04 3 6 -0.02 -0.04 0.01 0.02 0.02 0.04 0.00 0.04 -0.01 4 6 -0.02 -0.04 -0.01 -0.02 -0.02 0.04 0.00 0.04 0.01 5 6 0.00 0.00 -0.01 0.03 0.01 -0.07 -0.02 -0.01 0.04 6 6 0.04 0.00 0.02 -0.03 -0.01 0.03 0.04 -0.03 0.01 7 1 -0.07 -0.21 0.17 -0.06 -0.01 -0.33 -0.05 -0.18 0.09 8 1 -0.13 0.24 -0.04 0.06 0.03 0.48 0.04 0.03 0.38 9 1 -0.13 0.24 0.04 -0.06 -0.03 0.48 0.04 0.03 -0.38 10 1 -0.10 0.23 0.25 -0.01 -0.03 0.11 -0.02 0.05 -0.35 11 1 -0.07 -0.21 -0.17 0.06 0.01 -0.33 -0.05 -0.18 -0.09 12 1 -0.10 0.23 -0.25 0.01 0.03 0.11 -0.02 0.05 0.35 13 1 0.23 -0.07 -0.11 -0.05 -0.04 -0.35 -0.16 0.07 0.09 14 1 -0.13 0.23 0.28 0.03 -0.01 0.09 0.03 -0.04 0.37 15 1 -0.13 0.23 -0.28 -0.03 0.01 0.09 0.03 -0.04 -0.37 16 1 0.23 -0.07 0.11 0.05 0.04 -0.35 -0.16 0.07 -0.09 19 20 21 A" A" A' Frequencies -- 1027.6335 1029.5327 1086.9716 Red. masses -- 1.2493 1.3668 1.6400 Frc consts -- 0.7773 0.8536 1.1416 IR Inten -- 1.9028 40.6612 0.3181 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.08 -0.04 0.06 0.04 0.06 -0.10 0.01 2 6 0.00 -0.01 0.00 -0.01 0.00 -0.01 0.03 0.01 0.01 3 6 0.01 -0.02 -0.06 0.02 -0.06 0.07 -0.05 0.11 0.01 4 6 -0.01 0.02 -0.06 -0.02 0.06 0.07 -0.05 0.11 -0.01 5 6 0.00 0.01 0.00 0.01 0.00 -0.01 0.03 0.01 -0.01 6 6 0.01 -0.01 0.08 0.04 -0.06 0.04 0.06 -0.10 -0.01 7 1 -0.05 0.08 -0.37 0.03 0.20 -0.09 -0.06 -0.34 0.17 8 1 0.00 -0.02 -0.02 -0.04 -0.01 -0.15 -0.01 0.00 -0.25 9 1 0.00 0.02 -0.02 0.04 0.01 -0.15 -0.01 0.00 0.25 10 1 0.00 -0.01 -0.43 -0.01 0.03 -0.29 -0.05 0.07 0.23 11 1 0.05 -0.08 -0.37 -0.03 -0.20 -0.09 -0.06 -0.34 -0.17 12 1 0.00 0.01 -0.43 0.01 -0.03 -0.29 -0.05 0.07 -0.23 13 1 0.04 0.04 0.28 0.18 -0.13 -0.25 -0.30 0.16 0.17 14 1 -0.01 0.02 0.27 -0.01 0.02 -0.46 0.02 -0.08 -0.23 15 1 0.01 -0.02 0.27 0.01 -0.02 -0.46 0.02 -0.08 0.23 16 1 -0.04 -0.04 0.28 -0.18 0.13 -0.25 -0.30 0.16 -0.17 22 23 24 A" A" A' Frequencies -- 1089.8766 1316.8226 1318.9066 Red. masses -- 1.5942 2.1458 1.2260 Frc consts -- 1.1157 2.1923 1.2565 IR Inten -- 1.3513 0.1000 0.1357 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.09 0.04 -0.06 -0.07 0.03 -0.03 -0.05 0.00 2 6 -0.01 0.00 -0.02 0.15 0.08 -0.05 -0.03 0.05 0.00 3 6 -0.03 0.10 0.04 -0.10 0.00 0.03 0.06 -0.01 0.00 4 6 0.03 -0.10 0.04 0.10 0.00 0.03 0.06 -0.01 0.00 5 6 0.01 0.00 -0.02 -0.15 -0.08 -0.05 -0.03 0.05 0.00 6 6 -0.06 0.09 0.04 0.06 0.07 0.03 -0.03 -0.05 0.00 7 1 -0.10 -0.32 0.00 -0.05 -0.05 -0.11 -0.02 -0.05 0.04 8 1 -0.02 -0.01 -0.11 0.16 0.08 -0.06 -0.27 0.54 0.00 9 1 0.02 0.01 -0.11 -0.16 -0.08 -0.06 -0.27 0.54 0.00 10 1 0.06 -0.11 -0.32 -0.13 0.41 0.03 0.04 -0.19 -0.14 11 1 0.10 0.32 0.00 0.05 0.05 -0.11 -0.02 -0.05 -0.04 12 1 -0.06 0.11 -0.32 0.13 -0.41 0.03 0.04 -0.19 0.14 13 1 -0.31 0.12 0.00 -0.07 -0.01 -0.11 0.06 -0.02 -0.03 14 1 0.05 -0.11 -0.32 -0.25 0.36 0.03 0.13 -0.16 -0.15 15 1 -0.05 0.11 -0.32 0.25 -0.36 0.03 0.13 -0.16 0.15 16 1 0.31 -0.12 0.00 0.07 0.01 -0.11 0.06 -0.02 0.03 25 26 27 A' A" A' Frequencies -- 1323.1279 1327.7144 1463.6907 Red. masses -- 2.0699 1.1833 1.2358 Frc consts -- 2.1351 1.2290 1.5600 IR Inten -- 0.8517 0.0010 9.2271 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.07 0.02 -0.04 -0.05 0.01 0.02 0.01 -0.01 2 6 0.15 0.08 -0.04 -0.01 0.03 0.00 -0.04 0.09 0.00 3 6 -0.09 -0.01 0.02 0.06 0.00 -0.01 -0.02 -0.01 0.01 4 6 -0.09 -0.01 -0.02 -0.06 0.00 -0.01 -0.02 -0.01 -0.01 5 6 0.15 0.08 0.04 0.01 -0.03 0.00 -0.04 0.09 0.00 6 6 -0.06 -0.07 -0.02 0.04 0.05 0.01 0.02 0.01 0.01 7 1 -0.02 -0.01 -0.07 -0.03 -0.03 -0.02 -0.18 -0.32 0.06 8 1 0.15 0.10 -0.04 -0.28 0.58 0.00 0.12 -0.25 0.00 9 1 0.15 0.10 0.04 0.28 -0.58 0.00 0.12 -0.25 0.00 10 1 0.13 -0.41 -0.15 -0.04 0.18 0.03 0.14 -0.22 0.02 11 1 -0.02 -0.01 0.07 0.03 0.03 -0.02 -0.18 -0.32 -0.06 12 1 0.13 -0.41 0.15 0.04 -0.18 0.03 0.14 -0.22 -0.02 13 1 -0.02 -0.01 -0.07 0.05 0.00 0.02 0.36 -0.05 -0.05 14 1 -0.24 0.34 0.14 0.12 -0.14 -0.03 0.09 -0.25 0.02 15 1 -0.24 0.34 -0.14 -0.12 0.14 -0.03 0.09 -0.25 -0.02 16 1 -0.02 -0.01 0.07 -0.05 0.00 0.02 0.36 -0.05 0.05 28 29 30 A" A" A' Frequencies -- 1465.6682 1540.4882 1554.9460 Red. masses -- 1.1436 1.4193 1.3407 Frc consts -- 1.4474 1.9845 1.9100 IR Inten -- 0.0000 1.2630 10.8295 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.00 -0.01 -0.09 0.01 -0.01 -0.08 0.01 2 6 0.03 -0.06 0.00 0.04 0.02 -0.03 0.03 0.02 -0.02 3 6 0.03 -0.01 0.00 -0.08 0.05 0.01 -0.07 0.04 0.01 4 6 -0.03 0.01 0.00 0.08 -0.05 0.01 -0.07 0.04 -0.01 5 6 -0.03 0.06 0.00 -0.04 -0.02 -0.03 0.03 0.02 0.02 6 6 0.01 0.03 0.00 0.01 0.09 0.01 -0.01 -0.08 -0.01 7 1 0.20 0.31 -0.03 0.24 0.29 -0.03 0.23 0.28 -0.01 8 1 -0.08 0.17 0.00 0.05 0.02 -0.01 0.04 0.02 -0.01 9 1 0.08 -0.17 0.00 -0.05 -0.02 -0.01 0.04 0.02 0.01 10 1 0.16 -0.25 0.04 0.20 -0.24 0.04 -0.20 0.25 -0.07 11 1 -0.20 -0.31 -0.03 -0.24 -0.29 -0.03 0.23 0.28 0.01 12 1 -0.16 0.25 0.04 -0.20 0.24 0.04 -0.20 0.25 0.07 13 1 -0.37 0.03 0.03 0.37 0.01 -0.03 0.37 0.01 -0.01 14 1 -0.10 0.28 -0.04 0.07 -0.31 0.04 0.08 -0.31 0.07 15 1 0.10 -0.28 -0.04 -0.07 0.31 0.04 0.08 -0.31 -0.07 16 1 0.37 -0.03 0.03 -0.37 -0.01 -0.03 0.37 0.01 0.01 31 32 33 A' A" A" Frequencies -- 1602.7174 1679.8220 3260.4047 Red. masses -- 2.6637 5.0453 1.0592 Frc consts -- 4.0313 8.3880 6.6337 IR Inten -- 0.6223 0.0000 0.2527 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.12 -0.02 -0.02 0.18 -0.03 0.01 0.04 0.00 2 6 -0.09 0.19 0.00 0.15 -0.30 0.00 0.01 0.00 0.00 3 6 0.09 -0.09 0.02 -0.13 0.13 0.03 -0.02 0.01 0.00 4 6 0.09 -0.09 -0.02 0.13 -0.13 0.03 0.02 -0.01 0.00 5 6 -0.09 0.19 0.00 -0.15 0.30 0.00 -0.01 0.00 0.00 6 6 0.02 -0.12 0.02 0.02 -0.18 -0.03 -0.01 -0.04 0.00 7 1 0.20 0.10 0.08 -0.17 -0.01 -0.01 0.31 -0.20 -0.07 8 1 0.13 -0.27 0.00 -0.15 0.30 0.00 -0.05 -0.02 0.01 9 1 0.13 -0.27 0.00 0.15 -0.30 0.00 0.05 0.02 0.01 10 1 -0.20 0.24 -0.12 -0.20 0.17 -0.01 0.41 0.23 0.00 11 1 0.20 0.10 -0.08 0.17 0.01 -0.01 -0.31 0.20 -0.07 12 1 -0.20 0.24 0.12 0.20 -0.17 -0.01 -0.41 -0.23 0.00 13 1 -0.21 -0.09 -0.08 0.12 0.13 0.01 -0.02 -0.22 0.04 14 1 -0.07 0.31 -0.12 0.01 -0.27 0.02 0.27 0.11 0.00 15 1 -0.07 0.31 0.12 -0.01 0.27 0.02 -0.27 -0.11 0.00 16 1 -0.21 -0.09 0.08 -0.12 -0.13 0.01 0.02 0.22 0.04 34 35 36 A" A' A" Frequencies -- 3261.4942 3271.0888 3271.6672 Red. masses -- 1.0580 1.0673 1.0887 Frc consts -- 6.6310 6.7287 6.8658 IR Inten -- 3.4820 35.7216 9.2965 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.00 0.03 0.00 0.01 0.01 0.00 2 6 0.01 0.01 0.00 0.04 0.02 -0.01 -0.05 -0.02 0.01 3 6 0.03 -0.02 0.00 0.01 -0.01 0.00 0.02 0.00 0.00 4 6 -0.03 0.02 0.00 0.01 -0.01 0.00 -0.02 0.00 0.00 5 6 -0.01 -0.01 0.00 0.04 0.02 0.01 0.05 0.02 0.01 6 6 0.00 -0.02 0.00 0.00 0.03 0.00 -0.01 -0.01 0.00 7 1 0.19 -0.12 -0.04 0.28 -0.18 -0.06 0.03 -0.01 0.00 8 1 -0.20 -0.10 0.04 -0.44 -0.22 0.08 0.57 0.28 -0.11 9 1 0.20 0.10 0.04 -0.44 -0.22 -0.08 -0.57 -0.28 -0.11 10 1 0.21 0.12 0.00 -0.24 -0.13 0.00 0.16 0.09 0.00 11 1 -0.19 0.12 -0.04 0.28 -0.18 0.06 -0.03 0.01 0.00 12 1 -0.21 -0.12 0.00 -0.24 -0.13 0.00 -0.16 -0.09 0.00 13 1 0.03 0.38 -0.07 0.02 0.21 -0.04 0.00 0.04 0.00 14 1 -0.40 -0.17 0.00 -0.13 -0.05 0.00 -0.18 -0.07 0.00 15 1 0.40 0.17 0.00 -0.13 -0.05 0.00 0.18 0.07 0.00 16 1 -0.03 -0.38 -0.07 0.02 0.21 0.04 0.00 -0.04 0.00 37 38 39 A' A' A" Frequencies -- 3271.7118 3279.2213 3350.2865 Red. masses -- 1.0571 1.0777 1.1145 Frc consts -- 6.6669 6.8279 7.3707 IR Inten -- 36.2391 0.9228 0.0253 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.00 0.01 0.02 0.00 0.05 -0.01 -0.01 2 6 -0.01 -0.01 0.00 -0.04 -0.02 0.01 0.00 0.00 0.00 3 6 -0.03 0.02 -0.01 0.03 -0.01 0.00 -0.02 -0.04 0.01 4 6 -0.03 0.02 0.01 0.03 -0.01 0.00 0.02 0.04 0.01 5 6 -0.01 -0.01 0.00 -0.04 -0.02 -0.01 0.00 0.00 0.00 6 6 0.00 0.03 0.00 0.01 0.02 0.00 -0.05 0.01 -0.01 7 1 0.23 -0.15 -0.05 0.16 -0.11 -0.04 -0.35 0.24 0.08 8 1 0.09 0.04 -0.02 0.41 0.20 -0.08 -0.01 -0.01 0.00 9 1 0.09 0.04 0.02 0.41 0.20 0.08 0.01 0.01 0.00 10 1 -0.29 -0.16 0.00 -0.26 -0.15 0.00 0.29 0.17 0.00 11 1 0.23 -0.15 0.05 0.16 -0.11 0.04 0.35 -0.24 0.08 12 1 -0.29 -0.16 0.00 -0.26 -0.15 0.00 -0.29 -0.17 0.00 13 1 -0.03 -0.37 0.07 0.02 0.21 -0.04 0.02 0.34 -0.06 14 1 0.36 0.16 0.00 -0.29 -0.12 0.00 0.26 0.10 0.00 15 1 0.36 0.16 0.00 -0.29 -0.12 0.00 -0.26 -0.10 0.00 16 1 -0.03 -0.37 -0.07 0.02 0.21 0.04 -0.02 -0.34 -0.06 40 41 42 A" A' A' Frequencies -- 3353.0948 3364.0110 3369.6215 Red. masses -- 1.1141 1.1134 1.1132 Frc consts -- 7.3802 7.4235 7.4474 IR Inten -- 2.1489 15.6455 47.1341 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 0.00 -0.05 0.00 0.01 0.05 0.00 0.00 2 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 3 6 -0.03 -0.05 0.01 0.03 0.04 -0.01 0.03 0.04 -0.01 4 6 0.03 0.05 0.01 0.03 0.04 0.01 0.03 0.04 0.01 5 6 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 6 6 0.04 -0.01 0.00 -0.05 0.00 -0.01 0.05 0.00 0.00 7 1 0.27 -0.19 -0.06 0.31 -0.22 -0.07 -0.28 0.19 0.06 8 1 0.12 0.06 -0.02 0.00 0.00 0.00 -0.11 -0.05 0.02 9 1 -0.12 -0.06 -0.02 0.00 0.00 0.00 -0.11 -0.05 -0.02 10 1 -0.23 -0.14 0.00 0.30 0.18 0.00 -0.27 -0.16 0.00 11 1 -0.27 0.19 -0.06 0.31 -0.22 0.07 -0.28 0.19 -0.06 12 1 0.23 0.14 0.00 0.30 0.18 0.00 -0.27 -0.16 0.00 13 1 0.02 0.42 -0.08 -0.02 -0.35 0.07 -0.02 -0.37 0.07 14 1 0.31 0.12 0.00 -0.30 -0.12 0.00 -0.32 -0.12 0.00 15 1 -0.31 -0.12 0.00 -0.30 -0.12 0.00 -0.32 -0.12 0.00 16 1 -0.02 -0.42 -0.08 -0.02 -0.35 -0.07 -0.02 -0.37 -0.07 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 397.96292 480.18339 758.24690 X 0.00000 -0.44078 0.89762 Y 0.00000 0.89762 0.44078 Z 1.00000 0.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21764 0.18038 0.11423 Rotational constants (GHZ): 4.53495 3.75844 2.38015 2 imaginary frequencies ignored. Zero-point vibrational energy 375704.1 (Joules/Mol) 89.79543 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 402.12 484.34 497.47 501.27 518.00 (Kelvin) 573.55 1048.67 1079.37 1084.46 1209.72 1215.58 1357.17 1406.18 1411.27 1462.56 1477.37 1478.53 1481.27 1563.91 1568.09 1894.61 1897.61 1903.68 1910.28 2105.92 2108.77 2216.42 2237.22 2305.95 2416.89 4690.99 4692.56 4706.36 4707.19 4707.26 4718.06 4820.31 4824.35 4840.06 4848.13 Zero-point correction= 0.143098 (Hartree/Particle) Thermal correction to Energy= 0.148943 Thermal correction to Enthalpy= 0.149888 Thermal correction to Gibbs Free Energy= 0.114305 Sum of electronic and zero-point Energies= -234.356893 Sum of electronic and thermal Energies= -234.351048 Sum of electronic and thermal Enthalpies= -234.350104 Sum of electronic and thermal Free Energies= -234.385687 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 93.463 23.039 74.891 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.474 Vibrational 91.686 17.077 9.287 Vibration 1 0.680 1.712 1.537 Vibration 2 0.717 1.602 1.228 Vibration 3 0.724 1.584 1.185 Vibration 4 0.726 1.579 1.173 Vibration 5 0.735 1.555 1.122 Vibration 6 0.765 1.473 0.968 Q Log10(Q) Ln(Q) Total Bot 0.265235D-52 -52.576369 -121.061563 Total V=0 0.175413D+14 13.244062 30.495580 Vib (Bot) 0.665974D-65 -65.176543 -150.074536 Vib (Bot) 1 0.688097D+00 -0.162351 -0.373826 Vib (Bot) 2 0.552762D+00 -0.257462 -0.592827 Vib (Bot) 3 0.535069D+00 -0.271590 -0.625360 Vib (Bot) 4 0.530107D+00 -0.275637 -0.634677 Vib (Bot) 5 0.509087D+00 -0.293208 -0.675137 Vib (Bot) 6 0.447554D+00 -0.349154 -0.803957 Vib (V=0) 0.440441D+01 0.643888 1.482607 Vib (V=0) 1 0.135057D+01 0.130519 0.300530 Vib (V=0) 2 0.124535D+01 0.095291 0.219416 Vib (V=0) 3 0.123232D+01 0.090725 0.208902 Vib (V=0) 4 0.122871D+01 0.089448 0.205962 Vib (V=0) 5 0.121356D+01 0.084062 0.193559 Vib (V=0) 6 0.117105D+01 0.068575 0.157899 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.136263D+06 5.134377 11.822339 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002131770 0.007819086 0.000230382 2 6 -0.003432659 -0.001734416 0.008813292 3 6 0.004839421 -0.006479904 0.000394145 4 6 0.004839421 -0.006479904 -0.000394145 5 6 -0.003432659 -0.001734416 -0.008813292 6 6 -0.002131770 0.007819086 -0.000230382 7 1 -0.007116921 0.005699831 0.002189038 8 1 -0.008986116 -0.004392721 0.001779957 9 1 -0.008986116 -0.004392721 -0.001779957 10 1 0.007739496 0.005307603 -0.000229930 11 1 -0.007116921 0.005699831 -0.002189038 12 1 0.007739496 0.005307603 0.000229930 13 1 0.000168306 -0.009119759 0.002196527 14 1 0.008920243 0.002900282 0.000177331 15 1 0.008920243 0.002900282 -0.000177331 16 1 0.000168306 -0.009119759 -0.002196527 ------------------------------------------------------------------- Cartesian Forces: Max 0.009119759 RMS 0.005319269 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 --- -0.13361 -0.00143 0.00740 0.00790 0.00982 Eigenvalues --- 0.00996 0.01740 0.01846 0.02613 0.02911 Eigenvalues --- 0.03181 0.03444 0.03446 0.04596 0.04984 Eigenvalues --- 0.06448 0.06728 0.07834 0.07900 0.08525 Eigenvalues --- 0.08976 0.13118 0.14521 0.16082 0.16734 Eigenvalues --- 0.16943 0.21186 0.21623 0.29936 0.31805 Eigenvalues --- 0.45221 0.51915 0.66490 0.68501 0.85750 Eigenvalues --- 0.97764 0.99072 0.99995 1.17922 1.19898 Eigenvalues --- 1.21045 1.36044 Eigenvalue 1 is -1.34D-01 should be greater than 0.000000 Eigenvector: Z1 Z6 Z3 Z4 Z12 1 0.49162 -0.49162 -0.48884 0.48884 -0.05701 Z10 Z14 Z15 Y2 Y5 1 0.05701 0.05686 -0.05686 0.05140 0.05140 Eigenvalue 2 is -1.43D-03 should be greater than 0.000000 Eigenvector: X16 X13 Y15 Y14 X7 1 -0.31403 0.31403 -0.27591 0.27591 -0.27461 X11 X12 X10 Y7 Y11 1 0.27461 -0.25027 0.25027 -0.18394 0.18394 Quadratic step=4.357D-01 exceeds max=3.000D-01 adjusted using Lamda=-9.689D-03. Angle between NR and scaled steps= 11.51 degrees. Angle between quadratic step and forces= 51.90 degrees. ClnCor: largest displacement from symmetrization is 8.85D-13 for atom 12. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 7.08D-15 for atom 7. TrRot= 0.000148 0.000042 0.000000 -0.000005 0.000000 -0.000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.70225 -0.00213 0.00000 -0.01020 -0.01003 -0.71227 Y1 2.19488 0.00782 0.00000 0.03168 0.03173 2.22660 Z1 2.02229 0.00023 0.00000 0.08724 0.08724 2.10953 X2 -0.70225 -0.00343 0.00000 -0.00756 -0.00742 -0.70966 Y2 -0.34482 -0.00173 0.00000 -0.00389 -0.00384 -0.34866 Z2 2.62620 0.00881 0.00000 0.05335 0.05335 2.67956 X3 1.30744 0.00484 0.00000 0.01858 0.01871 1.32615 Y3 -1.89766 -0.00648 0.00000 -0.02756 -0.02753 -1.92519 Z3 2.02221 0.00039 0.00000 0.08873 0.08873 2.11094 X4 1.30744 0.00484 0.00000 0.01858 0.01871 1.32615 Y4 -1.89766 -0.00648 0.00000 -0.02756 -0.02753 -1.92519 Z4 -2.02221 -0.00039 0.00000 -0.08873 -0.08873 -2.11094 X5 -0.70225 -0.00343 0.00000 -0.00756 -0.00742 -0.70966 Y5 -0.34482 -0.00173 0.00000 -0.00389 -0.00384 -0.34866 Z5 -2.62620 -0.00881 0.00000 -0.05335 -0.05335 -2.67956 X6 -0.70225 -0.00213 0.00000 -0.01020 -0.01003 -0.71227 Y6 2.19488 0.00782 0.00000 0.03168 0.03173 2.22660 Z6 -2.02229 -0.00023 0.00000 -0.08724 -0.08724 -2.10953 X7 -2.34614 -0.00712 0.00000 -0.03382 -0.03364 -2.37978 Y7 3.31941 0.00570 0.00000 0.04220 0.04226 3.36167 Z7 2.41166 0.00219 0.00000 0.06620 0.06620 2.47785 X8 -2.50308 -0.00899 0.00000 -0.03098 -0.03085 -2.53393 Y8 -1.22918 -0.00439 0.00000 -0.01487 -0.01480 -1.24399 Z8 2.96132 0.00178 0.00000 0.04920 0.04920 3.01053 X9 -2.50308 -0.00899 0.00000 -0.03098 -0.03085 -2.53393 Y9 -1.22918 -0.00439 0.00000 -0.01487 -0.01480 -1.24399 Z9 -2.96132 -0.00178 0.00000 -0.04920 -0.04920 -3.01053 X10 1.05302 0.00774 0.00000 0.00854 0.00872 1.06174 Y10 3.21352 0.00531 0.00000 0.04586 0.04589 3.25941 Z10 -2.07140 -0.00023 0.00000 -0.03044 -0.03044 -2.10184 X11 -2.34614 -0.00712 0.00000 -0.03382 -0.03364 -2.37978 Y11 3.31941 0.00570 0.00000 0.04220 0.04226 3.36167 Z11 -2.41166 -0.00219 0.00000 -0.06620 -0.06620 -2.47785 X12 1.05302 0.00774 0.00000 0.00854 0.00872 1.06174 Y12 3.21352 0.00531 0.00000 0.04586 0.04589 3.25941 Z12 2.07140 0.00023 0.00000 0.03044 0.03044 2.10184 X13 1.19163 0.00017 0.00000 0.01316 0.01327 1.20490 Y13 -3.88616 -0.00912 0.00000 -0.05282 -0.05279 -3.93895 Z13 2.41083 0.00220 0.00000 0.06660 0.06660 2.47743 X14 3.18687 0.00892 0.00000 0.04109 0.04123 3.22809 Y14 -1.13196 0.00290 0.00000 -0.02093 -0.02092 -1.15288 Z14 2.07141 0.00018 0.00000 0.02937 0.02937 2.10078 X15 3.18687 0.00892 0.00000 0.04109 0.04123 3.22809 Y15 -1.13196 0.00290 0.00000 -0.02093 -0.02092 -1.15288 Z15 -2.07141 -0.00018 0.00000 -0.02937 -0.02937 -2.10078 X16 1.19163 0.00017 0.00000 0.01316 0.01327 1.20490 Y16 -3.88616 -0.00912 0.00000 -0.05282 -0.05279 -3.93895 Z16 -2.41083 -0.00220 0.00000 -0.06660 -0.06660 -2.47743 Item Value Threshold Converged? Maximum Force 0.009120 0.000450 NO RMS Force 0.005319 0.000300 NO Maximum Displacement 0.088733 0.001800 NO RMS Displacement 0.043307 0.001200 NO Predicted change in Energy=-3.847328D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-LAP60|Freq|RB3LYP|6-31+G|C6H10|JT2010|01-Nov-2012|0||# f req b3lyp/6-31+g geom=connectivity||Title Card Required||0,1|C,-0.3716 1222,1.16148006,1.07015055|C,-0.37161222,-0.1824706,1.3897266|C,0.6918 6875,-1.00420064,1.07010483|C,0.69186875,-1.00420064,-1.07010483|C,-0. 37161222,-0.1824706,-1.3897266|C,-0.37161222,1.16148006,-1.07015055|H, -1.24152418,1.75655728,1.27619363|H,-1.32457524,-0.65045546,1.56706525 |H,-1.32457524,-0.65045546,-1.56706525|H,0.55723511,1.70051997,-1.0961 3863|H,-1.24152418,1.75655728,-1.27619363|H,0.55723511,1.70051997,1.09 613863|H,0.63058135,-2.05646754,1.27575727|H,1.68641709,-0.5990072,1.0 9614292|H,1.68641709,-0.5990072,-1.09614292|H,0.63058135,-2.05646754,- 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TAKE PLACE BETWEEN SUBSTANCES IN SOLUTION -- W. OSTWALD, 1890 Job cpu time: 0 days 0 hours 3 minutes 33.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 01 14:34:00 2012.