Entering Link 1 = C:\G09W\l1.exe PID= 4776. 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 28-Nov-2012 ****************************************** %mem=250MB %chk=\\ic.ac.uk\homes\km1710\Desktop\M3\KM_COPE_G2_FRE.chk --------------------------------- # freq hf/3-21g 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=5,11=9,16=1,25=1,30=1,71=2/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=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 0.65972 0.91663 -0.48208 H 1.0102 1.93658 -0.61542 H 0.51547 0.48329 -1.46475 C -0.70287 0.9583 0.2625 H -0.53618 1.3262 1.27185 H -1.36286 1.65954 -0.23601 C -1.3523 -0.40205 0.31724 H -0.77253 -1.17386 0.79049 C 1.69693 0.13544 0.28716 H 1.95571 0.53944 1.25168 C 2.27551 -0.96994 -0.13294 H 2.04294 -1.40241 -1.08864 H 3.00702 -1.48651 0.45896 C -2.53749 -0.68369 -0.18141 H -3.1426 0.06099 -0.66566 H -2.95417 -1.67142 -0.12539 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 0.659717 0.916633 -0.482076 2 1 0 1.010197 1.936582 -0.615423 3 1 0 0.515472 0.483287 -1.464750 4 6 0 -0.702869 0.958298 0.262503 5 1 0 -0.536178 1.326195 1.271853 6 1 0 -1.362858 1.659535 -0.236008 7 6 0 -1.352298 -0.402045 0.317242 8 1 0 -0.772525 -1.173856 0.790492 9 6 0 1.696926 0.135438 0.287160 10 1 0 1.955707 0.539438 1.251682 11 6 0 2.275510 -0.969939 -0.132939 12 1 0 2.042944 -1.402407 -1.088637 13 1 0 3.007021 -1.486508 0.458958 14 6 0 -2.537487 -0.683691 -0.181411 15 1 0 -3.142600 0.060987 -0.665658 16 1 0 -2.954165 -1.671418 -0.125385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086698 0.000000 3 H 1.083625 1.754473 0.000000 4 C 1.553311 2.159257 2.166424 0.000000 5 H 2.161984 2.515086 3.050485 1.087162 0.000000 6 H 2.168701 2.419112 2.534066 1.084358 1.751616 7 C 2.534961 3.452597 2.729079 1.508406 2.136387 8 H 2.835646 3.850911 3.080775 2.197659 2.556917 9 C 1.509236 2.128467 2.141500 2.537070 2.715562 10 H 2.197222 2.516363 3.075131 2.867393 2.613213 11 C 2.508354 3.206505 2.642597 3.570044 3.892462 12 H 2.767522 3.526946 2.455702 3.864970 4.434981 13 H 3.488620 4.105989 3.713295 4.447354 4.596342 14 C 3.587973 4.431733 3.511318 2.501801 3.186982 15 H 3.901724 4.556984 3.768073 2.760242 3.485418 16 H 4.459303 5.382747 4.298259 3.483417 4.096904 6 7 8 9 10 6 H 0.000000 7 C 2.134551 0.000000 8 H 3.070879 1.075079 0.000000 9 C 3.458158 3.096379 2.840032 0.000000 10 H 3.805353 3.564052 3.254431 1.077259 0.000000 11 C 4.490265 3.699481 3.191367 1.316473 2.073082 12 H 4.658535 3.808528 3.392673 2.092251 3.042280 13 H 5.429218 4.494419 3.806919 2.092026 2.416222 14 C 2.621725 1.316302 2.073632 4.338293 4.872227 15 H 2.430522 2.094200 3.043430 4.932993 5.467892 16 H 3.693202 2.091221 2.417840 5.006752 5.557971 11 12 13 14 15 11 C 0.000000 12 H 1.074465 0.000000 13 H 1.073450 1.825258 0.000000 14 C 4.821745 4.724400 5.638808 0.000000 15 H 5.540985 5.404655 6.440290 1.074803 0.000000 16 H 5.276517 5.096206 5.992611 1.073482 1.824453 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 -0.659717 0.916633 0.482076 2 1 0 -1.010197 1.936582 0.615423 3 1 0 -0.515472 0.483287 1.464750 4 6 0 0.702869 0.958298 -0.262503 5 1 0 0.536178 1.326195 -1.271853 6 1 0 1.362858 1.659535 0.236008 7 6 0 1.352298 -0.402045 -0.317242 8 1 0 0.772525 -1.173856 -0.790492 9 6 0 -1.696926 0.135438 -0.287160 10 1 0 -1.955707 0.539438 -1.251682 11 6 0 -2.275510 -0.969939 0.132939 12 1 0 -2.042944 -1.402407 1.088637 13 1 0 -3.007021 -1.486508 -0.458958 14 6 0 2.537487 -0.683691 0.181411 15 1 0 3.142600 0.060987 0.665658 16 1 0 2.954165 -1.671418 0.125385 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0058162 1.9306332 1.6598121 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6681556897 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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) 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=4687320. SCF Done: E(RHF) = -231.692661215 A.U. after 12 cycles Convg = 0.2663D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4652463. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 1.69D+01 2.05D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 8.38D-01 1.38D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.62D-01 1.44D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 5.29D-03 1.33D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 5.08D-04 3.61D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-05 8.56D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 3.19D-07 1.07D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.46D-09 1.19D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 4.26D-11 8.57D-07. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 5.05D-13 1.40D-07. Inverted reduced A of dimension 30 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. 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=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.72D-02 4.61D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.37D-03 1.17D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.77D-05 6.31D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.06D-07 6.21D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.98D-10 3.82D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.70D-12 2.19D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-14 1.29D-08. Inverted reduced A of dimension 290 with in-core refinement. Isotropic polarizability for W= 0.000000 56.79 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17353 -11.16858 -11.16830 -11.16780 -11.15878 Alpha occ. eigenvalues -- -11.15411 -1.09976 -1.04993 -0.97707 -0.86555 Alpha occ. eigenvalues -- -0.76630 -0.74783 -0.65286 -0.63720 -0.60048 Alpha occ. eigenvalues -- -0.59746 -0.54805 -0.52246 -0.50761 -0.47399 Alpha occ. eigenvalues -- -0.46479 -0.36989 -0.35245 Alpha virt. eigenvalues -- 0.18422 0.19629 0.29151 0.30099 0.30627 Alpha virt. eigenvalues -- 0.30957 0.33291 0.35811 0.36382 0.37590 Alpha virt. eigenvalues -- 0.38115 0.38941 0.43550 0.50523 0.52541 Alpha virt. eigenvalues -- 0.59832 0.60600 0.86675 0.87431 0.94276 Alpha virt. eigenvalues -- 0.95008 0.96971 1.01303 1.02701 1.04078 Alpha virt. eigenvalues -- 1.08680 1.10364 1.11575 1.11995 1.14074 Alpha virt. eigenvalues -- 1.17226 1.19478 1.29575 1.31552 1.34792 Alpha virt. eigenvalues -- 1.34971 1.38377 1.40007 1.40322 1.43620 Alpha virt. eigenvalues -- 1.44692 1.53729 1.59668 1.63885 1.66023 Alpha virt. eigenvalues -- 1.73926 1.77061 2.01320 2.08163 2.33003 Alpha virt. eigenvalues -- 2.48422 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.455910 0.386851 0.388730 0.248886 -0.048716 -0.037500 2 H 0.386851 0.503824 -0.021918 -0.044838 -0.000459 -0.002190 3 H 0.388730 -0.021918 0.489415 -0.041343 0.003157 -0.000746 4 C 0.248886 -0.044838 -0.041343 5.462630 0.383743 0.393968 5 H -0.048716 -0.000459 0.003157 0.383743 0.514266 -0.023278 6 H -0.037500 -0.002190 -0.000746 0.393968 -0.023278 0.491657 7 C -0.090476 0.004086 -0.000312 0.265637 -0.048381 -0.050612 8 H -0.001728 0.000020 0.000339 -0.039534 -0.000047 0.002173 9 C 0.270165 -0.048689 -0.048853 -0.091472 -0.001451 0.003524 10 H -0.040629 -0.000656 0.002209 0.000039 0.001977 -0.000037 11 C -0.078902 0.001061 0.001849 0.000612 0.000180 -0.000048 12 H -0.001786 0.000055 0.002247 0.000001 0.000006 0.000000 13 H 0.002579 -0.000063 0.000054 -0.000071 0.000000 0.000001 14 C 0.000540 -0.000026 0.000863 -0.080372 0.000665 0.001973 15 H 0.000012 -0.000001 0.000046 -0.001840 0.000083 0.002396 16 H -0.000070 0.000001 -0.000011 0.002671 -0.000066 0.000058 7 8 9 10 11 12 1 C -0.090476 -0.001728 0.270165 -0.040629 -0.078902 -0.001786 2 H 0.004086 0.000020 -0.048689 -0.000656 0.001061 0.000055 3 H -0.000312 0.000339 -0.048853 0.002209 0.001849 0.002247 4 C 0.265637 -0.039534 -0.091472 0.000039 0.000612 0.000001 5 H -0.048381 -0.000047 -0.001451 0.001977 0.000180 0.000006 6 H -0.050612 0.002173 0.003524 -0.000037 -0.000048 0.000000 7 C 5.290761 0.394985 -0.000179 0.000154 0.000109 0.000067 8 H 0.394985 0.441862 0.004262 0.000078 0.001675 0.000050 9 C -0.000179 0.004262 5.288907 0.397758 0.541971 -0.054378 10 H 0.000154 0.000078 0.397758 0.460404 -0.041059 0.002299 11 C 0.000109 0.001675 0.541971 -0.041059 5.195653 0.399408 12 H 0.000067 0.000050 -0.054378 0.002299 0.399408 0.464948 13 H 0.000002 0.000035 -0.051580 -0.002096 0.395995 -0.021368 14 C 0.544570 -0.038962 0.000198 0.000000 0.000054 0.000004 15 H -0.054821 0.002189 -0.000001 0.000000 0.000000 0.000000 16 H -0.051776 -0.001941 0.000001 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.002579 0.000540 0.000012 -0.000070 2 H -0.000063 -0.000026 -0.000001 0.000001 3 H 0.000054 0.000863 0.000046 -0.000011 4 C -0.000071 -0.080372 -0.001840 0.002671 5 H 0.000000 0.000665 0.000083 -0.000066 6 H 0.000001 0.001973 0.002396 0.000058 7 C 0.000002 0.544570 -0.054821 -0.051776 8 H 0.000035 -0.038962 0.002189 -0.001941 9 C -0.051580 0.000198 -0.000001 0.000001 10 H -0.002096 0.000000 0.000000 0.000000 11 C 0.395995 0.000054 0.000000 0.000000 12 H -0.021368 0.000004 0.000000 0.000000 13 H 0.466343 0.000000 0.000000 0.000000 14 C 0.000000 5.195732 0.399800 0.396779 15 H 0.000000 0.399800 0.472545 -0.021971 16 H 0.000000 0.396779 -0.021971 0.467847 Mulliken atomic charges: 1 1 C -0.453866 2 H 0.222941 3 H 0.224273 4 C -0.458718 5 H 0.218321 6 H 0.218662 7 C -0.203815 8 H 0.234546 9 C -0.210183 10 H 0.219560 11 C -0.418559 12 H 0.208449 13 H 0.210168 14 C -0.421819 15 H 0.201563 16 H 0.208477 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.006652 4 C -0.021735 7 C 0.030731 9 C 0.009377 11 C 0.000059 14 C -0.011779 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.086280 2 H -0.042524 3 H -0.016445 4 C 0.099750 5 H -0.025667 6 H -0.034442 7 C 0.001368 8 H 0.031154 9 C 0.018958 10 H 0.013693 11 C -0.136703 12 H 0.039319 13 H 0.033873 14 C -0.131012 15 H 0.032003 16 H 0.030393 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.027312 2 H 0.000000 3 H 0.000000 4 C 0.039642 5 H 0.000000 6 H 0.000000 7 C 0.032522 8 H 0.000000 9 C 0.032651 10 H 0.000000 11 C -0.063511 12 H 0.000000 13 H 0.000000 14 C -0.068616 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 771.9517 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1588 Y= 0.2969 Z= -0.0518 Tot= 0.3406 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0502 YY= -37.4374 ZZ= -39.2182 XY= 0.8900 XZ= 2.1017 YZ= -0.1631 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1482 YY= 1.4645 ZZ= -0.3163 XY= 0.8900 XZ= 2.1017 YZ= -0.1631 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.7514 YYY= -0.4748 ZZZ= -0.0854 XYY= 0.1286 XXY= -4.9233 XXZ= 1.0524 XZZ= -4.0049 YZZ= 0.8147 YYZ= 0.1319 XYZ= 1.8086 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -768.6866 YYYY= -212.9468 ZZZZ= -90.0044 XXXY= 11.2164 XXXZ= 30.2880 YYYX= -2.8045 YYYZ= 1.4221 ZZZX= 2.5794 ZZZY= -2.9689 XXYY= -148.5086 XXZZ= -145.8423 YYZZ= -50.9689 XXYZ= 1.3000 YYXZ= -0.0192 ZZXY= 3.3537 N-N= 2.176681556897D+02 E-N=-9.735531983276D+02 KE= 2.312811100948D+02 Exact polarizability: 68.878 5.312 58.976 9.050 -4.004 42.501 Approx polarizability: 51.605 4.501 51.034 8.484 -4.412 39.061 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 --- -3.1887 -1.4892 0.0006 0.0008 0.0010 1.1582 Low frequencies --- 74.5511 105.0202 130.5880 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 -- 74.5511 105.0202 130.5880 Red. masses -- 2.7441 2.1171 2.2088 Frc consts -- 0.0090 0.0138 0.0222 IR Inten -- 0.0184 0.0504 0.0857 Raman Activ -- 13.1428 6.6562 3.8160 Depolar (P) -- 0.7375 0.7463 0.7449 Depolar (U) -- 0.8489 0.8547 0.8538 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.06 -0.01 -0.02 0.07 0.02 -0.08 0.11 -0.05 2 1 0.01 0.06 -0.01 0.06 0.10 0.00 -0.15 0.11 -0.25 3 1 0.08 0.08 -0.01 -0.02 0.08 0.02 -0.20 0.27 0.04 4 6 0.00 0.07 -0.06 -0.04 -0.06 -0.03 0.02 0.06 0.14 5 1 -0.02 0.13 -0.03 -0.06 -0.19 -0.07 0.17 0.16 0.15 6 1 0.03 0.02 -0.03 0.00 -0.01 -0.15 0.02 -0.03 0.28 7 6 -0.06 0.05 -0.13 -0.07 -0.08 0.13 -0.09 0.01 0.08 8 1 0.02 0.15 -0.39 -0.17 -0.17 0.40 -0.21 0.06 0.16 9 6 0.02 0.02 0.05 -0.07 0.12 0.04 0.08 -0.07 -0.08 10 1 -0.14 0.07 0.11 -0.28 0.28 0.17 0.22 -0.27 -0.19 11 6 0.21 -0.09 0.02 0.15 -0.05 -0.10 0.08 -0.03 0.04 12 1 0.38 -0.14 -0.05 0.37 -0.22 -0.23 -0.04 0.17 0.16 13 1 0.21 -0.13 0.06 0.13 -0.03 -0.09 0.21 -0.19 0.02 14 6 -0.20 -0.10 0.12 0.03 0.01 -0.05 -0.02 -0.09 -0.13 15 1 -0.28 -0.22 0.39 0.14 0.10 -0.32 0.12 -0.14 -0.22 16 1 -0.25 -0.12 0.08 0.01 -0.01 0.07 -0.11 -0.12 -0.21 4 5 6 A A A Frequencies -- 290.7139 381.5403 447.0454 Red. masses -- 2.0312 1.9936 1.9658 Frc consts -- 0.1011 0.1710 0.2315 IR Inten -- 0.1900 3.6231 0.7333 Raman Activ -- 3.0711 8.9686 3.4558 Depolar (P) -- 0.7093 0.6857 0.1199 Depolar (U) -- 0.8299 0.8135 0.2141 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.04 0.10 0.04 -0.08 -0.08 0.02 -0.13 -0.03 2 1 0.01 -0.08 0.22 -0.05 -0.14 0.11 0.05 -0.17 0.29 3 1 0.21 -0.13 0.04 0.13 -0.21 -0.15 0.01 -0.43 -0.16 4 6 -0.04 0.05 -0.09 0.07 0.15 -0.04 0.01 -0.03 0.05 5 1 -0.23 -0.09 -0.11 0.10 0.12 -0.06 0.12 0.15 0.10 6 1 0.03 0.13 -0.29 -0.03 0.20 0.02 0.02 -0.16 0.22 7 6 -0.11 0.02 0.04 0.03 0.13 0.09 -0.09 -0.05 -0.01 8 1 -0.24 -0.03 0.28 -0.17 0.15 0.30 -0.11 -0.08 0.08 9 6 0.17 -0.05 0.02 -0.07 -0.04 -0.02 0.00 0.04 -0.14 10 1 0.42 -0.12 -0.07 -0.30 0.08 0.09 -0.07 0.05 -0.12 11 6 0.00 0.01 -0.06 -0.05 -0.04 0.02 0.10 0.09 0.07 12 1 -0.27 0.04 0.03 0.16 -0.15 -0.08 0.33 0.26 0.09 13 1 0.11 0.04 -0.22 -0.25 0.08 0.17 -0.01 -0.05 0.32 14 6 -0.10 0.02 0.00 0.01 -0.09 0.01 -0.07 0.08 0.00 15 1 0.02 0.08 -0.24 0.30 -0.21 -0.18 -0.14 0.22 -0.12 16 1 -0.20 -0.03 0.20 -0.30 -0.24 0.10 0.04 0.12 0.14 7 8 9 A A A Frequencies -- 505.4723 678.9669 761.5773 Red. masses -- 1.8145 1.4511 1.4996 Frc consts -- 0.2732 0.3941 0.5124 IR Inten -- 0.5875 6.3244 20.0021 Raman Activ -- 4.3177 8.3009 10.2260 Depolar (P) -- 0.7498 0.5482 0.7500 Depolar (U) -- 0.8570 0.7082 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.03 -0.06 -0.05 0.02 0.03 0.06 0.02 -0.05 2 1 0.04 0.04 -0.24 0.08 0.05 0.17 0.11 0.00 0.28 3 1 0.10 0.22 0.02 0.01 -0.10 -0.03 0.24 -0.22 -0.18 4 6 0.12 0.01 0.03 0.04 0.02 -0.03 0.07 0.02 -0.04 5 1 0.32 0.27 0.09 0.10 0.25 0.05 0.25 -0.08 -0.10 6 1 0.17 -0.22 0.29 0.03 -0.11 0.16 0.07 0.01 -0.02 7 6 -0.08 -0.05 -0.04 0.06 -0.02 -0.10 -0.07 -0.01 0.12 8 1 -0.14 -0.07 0.08 -0.05 -0.10 0.17 0.03 0.09 -0.15 9 6 0.02 -0.06 0.08 -0.11 0.05 0.03 -0.09 0.03 0.03 10 1 -0.13 0.04 0.16 0.12 -0.15 -0.11 0.03 -0.14 -0.07 11 6 -0.08 -0.06 -0.02 0.00 -0.03 0.00 -0.02 -0.04 0.00 12 1 -0.07 -0.31 -0.14 -0.24 0.17 0.15 -0.22 0.06 0.10 13 1 -0.22 0.19 -0.07 0.36 -0.33 -0.20 0.26 -0.23 -0.18 14 6 -0.07 0.09 0.00 0.02 -0.02 0.02 -0.02 0.02 -0.02 15 1 -0.17 0.27 -0.15 0.12 0.08 -0.25 -0.16 -0.05 0.26 16 1 0.05 0.13 0.21 -0.13 -0.10 0.45 0.20 0.14 -0.47 10 11 12 A A A Frequencies -- 885.7768 902.8790 1040.6557 Red. masses -- 2.2943 2.0437 1.7126 Frc consts -- 1.0606 0.9816 1.0927 IR Inten -- 1.9238 1.7974 2.6249 Raman Activ -- 14.8759 2.6061 1.9800 Depolar (P) -- 0.1874 0.6482 0.7464 Depolar (U) -- 0.3156 0.7866 0.8548 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.14 0.15 0.10 -0.05 0.06 -0.09 -0.13 -0.06 2 1 -0.21 0.05 0.33 0.30 0.07 -0.32 -0.16 -0.13 -0.22 3 1 -0.06 -0.07 0.07 -0.20 0.21 0.21 -0.25 -0.01 0.01 4 6 0.12 0.13 0.00 0.13 -0.12 0.08 0.10 0.07 0.04 5 1 -0.13 -0.11 -0.05 -0.23 -0.36 0.05 -0.09 -0.23 -0.05 6 1 0.33 0.18 -0.36 0.16 0.11 -0.28 -0.04 0.35 -0.18 7 6 0.00 -0.12 -0.03 -0.01 0.12 -0.01 0.00 -0.02 -0.01 8 1 -0.07 -0.03 -0.07 -0.11 0.19 0.02 -0.23 0.19 -0.06 9 6 -0.03 -0.07 -0.13 -0.10 0.01 -0.06 0.01 0.04 0.07 10 1 -0.12 0.00 -0.07 0.00 0.02 -0.09 -0.02 0.01 0.07 11 6 -0.05 -0.05 -0.01 -0.04 -0.03 -0.02 0.04 0.05 0.03 12 1 0.19 0.04 -0.03 0.07 0.19 0.06 -0.14 -0.08 0.01 13 1 -0.26 -0.09 0.28 0.07 -0.32 0.10 0.24 0.11 -0.26 14 6 0.02 -0.04 0.00 -0.07 0.06 -0.02 -0.01 -0.06 -0.02 15 1 -0.21 0.16 -0.01 0.01 0.00 -0.04 -0.31 0.23 -0.06 16 1 0.31 0.08 0.11 -0.24 -0.01 0.02 0.33 0.08 0.18 13 14 15 A A A Frequencies -- 1065.7679 1082.4732 1110.5403 Red. masses -- 1.7291 1.9904 1.2485 Frc consts -- 1.1571 1.3741 0.9072 IR Inten -- 4.3134 8.8293 92.7033 Raman Activ -- 4.8138 10.6721 1.4193 Depolar (P) -- 0.7450 0.4807 0.7127 Depolar (U) -- 0.8539 0.6493 0.8322 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.06 0.00 0.14 0.10 -0.10 -0.01 -0.01 0.01 2 1 0.08 -0.03 -0.33 0.28 0.10 0.24 -0.03 -0.02 -0.04 3 1 0.21 0.31 0.15 0.06 -0.21 -0.23 0.02 0.03 0.02 4 6 -0.12 0.12 0.00 -0.12 0.00 0.16 0.00 0.01 -0.02 5 1 -0.16 0.25 0.06 -0.30 -0.19 0.11 0.05 0.03 -0.01 6 1 -0.21 0.12 0.13 -0.13 0.20 -0.11 0.01 -0.01 0.01 7 6 0.00 -0.06 0.01 0.02 -0.01 -0.04 -0.01 -0.01 0.02 8 1 -0.07 -0.03 0.02 -0.07 0.05 -0.03 -0.12 -0.07 0.26 9 6 -0.04 0.01 0.00 -0.02 -0.01 -0.03 0.00 0.00 0.01 10 1 0.14 0.19 0.02 -0.20 -0.29 -0.11 -0.03 0.10 0.05 11 6 -0.05 -0.01 -0.04 0.01 -0.02 0.04 0.02 -0.02 -0.02 12 1 0.19 0.26 0.03 -0.17 -0.27 -0.03 -0.13 0.17 0.10 13 1 0.08 -0.39 0.13 0.02 0.16 -0.16 -0.09 0.02 0.08 14 6 0.03 -0.07 0.02 0.02 -0.03 -0.03 0.06 0.03 -0.12 15 1 -0.13 0.10 -0.02 -0.13 0.08 0.00 -0.32 -0.19 0.69 16 1 0.33 0.06 -0.01 0.04 -0.05 0.37 -0.19 -0.10 0.38 16 17 18 A A A Frequencies -- 1113.8669 1166.5287 1168.5935 Red. masses -- 1.2461 1.1669 1.2072 Frc consts -- 0.9109 0.9356 0.9713 IR Inten -- 58.6315 0.9993 3.3710 Raman Activ -- 1.9814 5.5976 2.6040 Depolar (P) -- 0.7394 0.7321 0.6814 Depolar (U) -- 0.8502 0.8453 0.8105 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.01 -0.01 0.00 -0.01 -0.01 0.00 2 1 -0.04 -0.01 0.02 0.10 0.02 -0.02 0.05 0.01 0.01 3 1 -0.02 0.00 0.01 -0.13 -0.01 0.02 0.05 0.03 0.01 4 6 0.01 0.00 -0.01 0.00 0.01 -0.01 0.01 -0.01 -0.01 5 1 0.03 0.01 -0.01 -0.11 0.11 0.05 0.11 -0.06 -0.05 6 1 0.03 -0.03 0.00 0.04 -0.01 -0.03 -0.10 0.04 0.06 7 6 -0.01 0.00 0.01 0.03 0.01 -0.07 -0.02 0.01 0.05 8 1 0.00 -0.03 0.05 -0.26 -0.16 0.57 0.08 0.16 -0.33 9 6 0.01 -0.01 0.00 -0.05 0.03 0.01 -0.06 0.05 0.05 10 1 0.22 -0.16 -0.12 0.22 -0.28 -0.20 0.55 -0.30 -0.26 11 6 -0.10 0.08 0.06 0.04 -0.02 0.00 0.04 -0.04 -0.04 12 1 0.57 -0.43 -0.33 0.02 -0.14 -0.05 0.16 -0.02 -0.06 13 1 0.32 -0.24 -0.19 -0.17 0.22 0.05 -0.36 0.19 0.25 14 6 0.02 0.02 -0.03 -0.02 -0.01 0.05 0.01 -0.01 -0.03 15 1 -0.06 -0.07 0.19 -0.06 -0.06 0.18 -0.05 0.08 -0.11 16 1 -0.09 -0.04 0.10 0.18 0.10 -0.40 -0.01 -0.04 0.26 19 20 21 A A A Frequencies -- 1222.3600 1269.1008 1373.4168 Red. masses -- 1.5114 1.7416 1.3085 Frc consts -- 1.3306 1.6526 1.4542 IR Inten -- 2.9776 4.0912 0.5444 Raman Activ -- 0.7555 5.7449 13.1194 Depolar (P) -- 0.5352 0.3195 0.5705 Depolar (U) -- 0.6973 0.4842 0.7265 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.07 -0.02 0.00 0.00 0.12 0.03 -0.02 0.07 2 1 -0.03 0.04 0.20 0.39 0.15 -0.07 -0.43 -0.16 -0.08 3 1 0.29 -0.06 -0.13 -0.13 0.06 0.17 0.52 0.30 0.14 4 6 -0.01 -0.10 0.02 -0.01 -0.05 -0.13 -0.03 0.00 0.03 5 1 0.31 -0.28 -0.10 0.05 0.28 -0.01 0.37 -0.28 -0.14 6 1 -0.23 0.04 0.11 -0.14 -0.17 0.22 -0.05 0.03 0.02 7 6 0.05 0.10 -0.05 0.00 0.09 0.07 0.02 0.00 -0.03 8 1 -0.33 0.21 0.25 -0.14 0.28 -0.08 -0.01 -0.03 0.05 9 6 0.06 -0.02 0.04 0.00 -0.03 -0.10 -0.08 0.00 -0.08 10 1 0.12 0.21 0.12 -0.29 -0.12 -0.06 -0.08 -0.10 -0.12 11 6 -0.05 -0.01 -0.04 0.02 0.01 0.05 0.05 0.03 0.04 12 1 0.18 0.16 -0.01 -0.14 -0.21 -0.02 -0.10 -0.11 0.00 13 1 -0.05 -0.21 0.15 0.05 0.18 -0.14 0.08 0.21 -0.16 14 6 -0.02 -0.06 0.01 0.02 -0.07 -0.02 -0.01 0.01 0.00 15 1 -0.23 0.16 -0.05 -0.25 0.16 -0.02 0.01 0.00 -0.02 16 1 0.25 0.06 0.02 0.31 0.04 0.14 -0.06 -0.01 0.00 22 23 24 A A A Frequencies -- 1401.0815 1462.3832 1466.1223 Red. masses -- 1.2354 1.2498 1.2666 Frc consts -- 1.4288 1.5748 1.6041 IR Inten -- 0.8853 0.2947 0.4526 Raman Activ -- 16.5854 30.9840 31.0265 Depolar (P) -- 0.6678 0.7499 0.2450 Depolar (U) -- 0.8008 0.8571 0.3936 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 -0.04 0.02 0.00 -0.01 0.02 0.00 0.01 2 1 -0.49 -0.18 -0.01 0.06 0.02 -0.01 -0.02 -0.02 0.01 3 1 -0.02 -0.03 -0.05 -0.24 -0.06 0.00 -0.10 0.00 0.03 4 6 -0.05 -0.04 0.00 -0.04 0.03 0.01 0.00 0.01 0.00 5 1 -0.17 0.16 0.10 0.24 -0.09 -0.08 0.09 -0.05 -0.03 6 1 0.55 -0.46 -0.19 0.11 -0.04 -0.07 -0.05 0.06 0.02 7 6 0.00 0.09 0.03 0.03 0.04 0.01 0.04 0.05 0.03 8 1 -0.03 0.13 -0.01 0.35 -0.26 0.11 0.54 -0.40 0.17 9 6 -0.02 0.01 0.03 -0.01 0.03 -0.06 0.02 -0.02 0.05 10 1 0.02 -0.04 -0.01 0.40 0.53 0.04 -0.31 -0.40 -0.02 11 6 0.01 0.01 -0.01 0.00 -0.06 0.07 -0.01 0.04 -0.06 12 1 0.01 0.06 0.01 -0.21 -0.29 0.03 0.15 0.22 -0.02 13 1 0.02 -0.01 -0.01 0.00 -0.03 0.03 -0.01 -0.02 0.01 14 6 0.02 -0.05 0.00 -0.04 -0.03 -0.03 -0.07 -0.05 -0.05 15 1 -0.07 0.06 -0.03 -0.18 0.11 -0.07 -0.31 0.18 -0.10 16 1 0.20 0.02 0.11 0.02 0.00 0.02 -0.01 -0.01 -0.01 25 26 27 A A A Frequencies -- 1479.2068 1506.8502 1613.5492 Red. masses -- 1.2490 1.3153 1.1751 Frc consts -- 1.6102 1.7596 1.8026 IR Inten -- 1.2596 3.5013 2.8639 Raman Activ -- 5.9356 3.0817 15.9620 Depolar (P) -- 0.6390 0.7500 0.2887 Depolar (U) -- 0.7798 0.8571 0.4480 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.01 -0.03 -0.08 -0.06 0.00 -0.02 -0.01 0.02 2 1 0.18 0.08 -0.02 0.57 0.17 -0.08 -0.07 -0.01 -0.17 3 1 0.68 0.12 -0.09 0.17 0.06 0.01 0.14 -0.07 -0.04 4 6 0.07 -0.03 0.02 -0.08 0.08 0.05 0.02 0.01 0.00 5 1 -0.49 0.20 0.20 0.33 -0.20 -0.13 -0.08 -0.15 -0.03 6 1 0.05 0.03 -0.04 0.48 -0.24 -0.23 -0.03 -0.05 0.13 7 6 0.00 0.03 0.03 -0.02 0.01 -0.02 -0.04 0.03 -0.02 8 1 0.22 -0.15 0.05 -0.03 0.00 -0.01 0.09 -0.10 0.03 9 6 -0.02 -0.01 -0.03 0.02 -0.02 0.02 0.06 0.08 0.00 10 1 0.12 0.14 0.00 -0.08 -0.09 0.02 -0.16 -0.18 -0.06 11 6 0.01 0.00 0.02 0.00 0.01 -0.02 0.00 0.02 -0.02 12 1 0.00 -0.04 0.00 0.09 0.10 -0.01 -0.34 -0.38 -0.10 13 1 0.01 0.10 -0.06 -0.01 0.04 -0.02 -0.07 -0.41 0.42 14 6 -0.02 -0.02 -0.02 0.02 0.00 0.01 -0.01 -0.01 -0.01 15 1 -0.12 0.06 -0.02 0.12 -0.08 0.01 0.19 -0.19 0.04 16 1 0.02 0.00 -0.01 0.11 0.02 0.08 0.26 0.09 0.15 28 29 30 A A A Frequencies -- 1618.3264 1648.4943 1649.5413 Red. masses -- 1.1853 1.0902 1.0987 Frc consts -- 1.8290 1.7455 1.7614 IR Inten -- 2.1579 14.1029 4.4313 Raman Activ -- 17.2289 18.4972 6.5564 Depolar (P) -- 0.7043 0.7412 0.6474 Depolar (U) -- 0.8265 0.8514 0.7859 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.01 0.00 0.02 0.05 -0.01 -0.04 -0.05 2 1 0.03 0.01 -0.10 -0.06 0.05 -0.41 0.04 -0.09 0.53 3 1 0.11 -0.02 -0.02 0.09 -0.38 -0.16 -0.08 0.51 0.21 4 6 -0.03 0.01 0.01 -0.02 -0.06 0.02 0.00 -0.05 0.01 5 1 0.06 0.12 0.03 0.34 0.42 0.12 0.20 0.33 0.10 6 1 0.14 -0.04 -0.14 -0.05 0.34 -0.44 -0.02 0.23 -0.33 7 6 0.08 -0.05 0.03 -0.02 0.00 0.00 -0.01 0.01 0.00 8 1 -0.17 0.19 -0.04 0.03 -0.03 -0.01 0.02 -0.01 -0.01 9 6 0.03 0.04 0.00 -0.01 0.00 0.01 0.02 0.01 0.00 10 1 -0.09 -0.10 -0.03 0.00 -0.01 0.00 -0.05 -0.04 0.00 11 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 12 1 -0.18 -0.21 -0.06 0.02 0.02 0.00 -0.10 -0.10 -0.03 13 1 -0.04 -0.23 0.23 0.00 0.02 -0.02 -0.01 -0.11 0.11 14 6 0.02 0.01 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 15 1 -0.37 0.37 -0.08 0.08 -0.07 0.01 0.07 -0.06 0.01 16 1 -0.49 -0.18 -0.28 0.09 0.03 0.06 0.08 0.03 0.05 31 32 33 A A A Frequencies -- 1855.3224 1856.2562 3187.3242 Red. masses -- 4.0186 4.0197 1.0634 Frc consts -- 8.1501 8.1606 6.3648 IR Inten -- 6.9573 7.0154 22.0690 Raman Activ -- 23.2204 24.5309 57.5335 Depolar (P) -- 0.1497 0.1559 0.5107 Depolar (U) -- 0.2605 0.2697 0.6761 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 0.01 -0.01 0.01 0.00 0.01 -0.03 -0.01 2 1 -0.12 -0.06 -0.06 0.01 0.01 -0.01 -0.14 0.42 0.05 3 1 0.12 0.09 0.04 0.02 -0.01 -0.01 0.01 -0.04 0.06 4 6 -0.01 -0.01 0.00 -0.04 0.02 -0.01 0.01 0.04 -0.04 5 1 0.02 0.02 0.01 -0.07 0.10 0.03 0.13 -0.26 0.74 6 1 0.00 0.00 -0.03 0.12 -0.12 0.00 -0.24 -0.25 -0.20 7 6 0.01 0.00 0.00 0.33 -0.14 0.13 0.00 0.00 0.00 8 1 0.00 0.01 0.00 -0.16 0.38 0.02 -0.01 0.00 0.00 9 6 0.20 0.32 -0.07 0.00 -0.01 0.00 0.00 0.00 0.00 10 1 -0.28 -0.20 -0.23 0.01 0.01 0.01 0.00 0.00 0.00 11 6 -0.16 -0.30 0.10 0.00 0.01 0.00 0.00 0.00 0.00 12 1 0.36 0.26 0.28 -0.01 -0.01 -0.01 0.00 0.00 0.00 13 1 -0.12 0.16 -0.43 0.00 0.00 0.01 0.00 0.00 0.00 14 6 -0.01 0.00 0.00 -0.32 0.09 -0.13 0.00 0.00 0.00 15 1 0.00 -0.01 0.00 0.21 -0.49 -0.02 0.01 0.01 0.01 16 1 0.01 0.01 0.01 0.25 0.36 0.20 0.00 -0.01 0.00 34 35 36 A A A Frequencies -- 3196.2478 3237.6218 3251.0791 Red. masses -- 1.0640 1.0966 1.0978 Frc consts -- 6.4044 6.7728 6.8365 IR Inten -- 32.0831 23.0496 19.6974 Raman Activ -- 145.9578 98.3661 33.7080 Depolar (P) -- 0.1225 0.5738 0.6051 Depolar (U) -- 0.2183 0.7292 0.7540 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.05 -0.04 0.01 -0.03 0.02 -0.02 0.05 -0.06 2 1 -0.25 0.74 0.08 -0.09 0.25 0.04 0.10 -0.29 -0.05 3 1 0.06 -0.18 0.37 -0.04 0.11 -0.25 0.11 -0.34 0.77 4 6 0.00 -0.02 0.03 -0.05 -0.04 -0.06 -0.02 -0.01 -0.03 5 1 -0.07 0.15 -0.42 0.04 -0.11 0.27 0.03 -0.08 0.22 6 1 0.03 0.03 0.03 0.53 0.56 0.40 0.18 0.18 0.13 7 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 8 1 0.01 0.01 0.01 -0.05 -0.06 -0.04 -0.02 -0.02 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 10 1 0.00 -0.01 0.02 0.01 -0.02 0.04 -0.04 0.07 -0.15 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 0.01 -0.03 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.02 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 -0.01 -0.02 -0.01 -0.01 -0.01 -0.01 16 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 3301.4100 3307.7560 3315.7099 Red. masses -- 1.0747 1.0609 1.0790 Frc consts -- 6.9014 6.8390 6.9890 IR Inten -- 22.1346 13.4592 5.1670 Raman Activ -- 27.6663 65.8375 125.1094 Depolar (P) -- 0.7455 0.1161 0.1397 Depolar (U) -- 0.8542 0.2080 0.2452 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.02 -0.07 -0.01 0.00 0.00 0.00 -0.01 0.04 0.01 3 1 0.02 -0.06 0.13 0.00 0.00 0.00 -0.01 0.01 -0.03 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 -0.01 0.03 0.00 0.00 0.01 0.00 0.01 -0.02 6 1 0.00 0.00 0.00 0.03 0.03 0.02 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 0.00 0.11 0.15 0.09 0.00 0.00 0.00 9 6 -0.02 0.03 -0.06 0.00 0.00 0.00 0.00 -0.03 0.04 10 1 0.20 -0.31 0.73 0.00 0.00 0.01 -0.12 0.19 -0.45 11 6 0.02 0.03 0.00 0.00 0.00 0.00 0.02 0.05 -0.03 12 1 0.07 -0.12 0.28 0.00 0.00 0.00 0.16 -0.28 0.63 13 1 -0.30 -0.21 -0.25 0.00 0.00 0.00 -0.33 -0.23 -0.27 14 6 0.00 0.00 0.00 -0.06 0.01 -0.03 0.00 0.00 0.00 15 1 0.00 -0.01 0.00 0.41 0.52 0.33 0.00 0.00 0.00 16 1 0.00 0.01 0.00 0.24 -0.59 -0.04 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 3333.9468 3384.3559 3386.3537 Red. masses -- 1.0936 1.1132 1.1142 Frc consts -- 7.1618 7.5125 7.5278 IR Inten -- 4.2788 23.1552 21.1819 Raman Activ -- 71.6971 60.7068 69.4250 Depolar (P) -- 0.3175 0.5761 0.6130 Depolar (U) -- 0.4820 0.7310 0.7601 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.02 4 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.01 -0.02 0.04 0.00 0.01 -0.01 0.00 0.00 0.00 6 1 0.03 0.04 0.03 -0.01 -0.02 -0.01 0.00 0.00 0.00 7 6 -0.05 -0.05 -0.04 0.01 0.02 0.01 0.00 0.00 0.00 8 1 0.51 0.67 0.41 -0.14 -0.18 -0.11 0.01 0.01 0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 10 1 0.00 0.00 0.01 0.00 0.00 -0.01 -0.04 0.06 -0.14 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.01 0.08 12 1 0.00 0.00 0.00 0.00 0.01 -0.02 -0.13 0.26 -0.55 13 1 0.00 0.00 0.00 -0.02 -0.01 -0.02 -0.52 -0.37 -0.41 14 6 0.02 0.02 0.01 0.00 0.09 0.02 0.00 0.00 0.00 15 1 -0.18 -0.22 -0.15 -0.34 -0.40 -0.26 0.01 0.01 0.01 16 1 0.03 -0.06 0.00 0.30 -0.70 -0.04 -0.01 0.02 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 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 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 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 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 257.60613 934.792401087.31658 X 0.99995 0.00733 0.00732 Y -0.00731 0.99997 -0.00335 Z -0.00735 0.00330 0.99997 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.33623 0.09266 0.07966 Rotational constants (GHZ): 7.00582 1.93063 1.65981 Zero-point vibrational energy 402162.8 (Joules/Mol) 96.11922 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 107.26 151.10 187.89 418.27 548.95 (Kelvin) 643.20 727.26 976.88 1095.74 1274.43 1299.04 1497.27 1533.40 1557.44 1597.82 1602.60 1678.37 1681.34 1758.70 1825.95 1976.04 2015.84 2104.04 2109.42 2128.25 2168.02 2321.53 2328.41 2371.81 2373.32 2669.39 2670.74 4585.84 4598.68 4658.21 4677.57 4749.99 4759.12 4770.56 4796.80 4869.33 4872.20 Zero-point correction= 0.153176 (Hartree/Particle) Thermal correction to Energy= 0.160015 Thermal correction to Enthalpy= 0.160959 Thermal correction to Gibbs Free Energy= 0.122022 Sum of electronic and zero-point Energies= -231.539485 Sum of electronic and thermal Energies= -231.532646 Sum of electronic and thermal Enthalpies= -231.531702 Sum of electronic and thermal Free Energies= -231.570639 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 100.411 23.266 81.950 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 27.062 Vibrational 98.633 17.304 15.758 Vibration 1 0.599 1.966 4.029 Vibration 2 0.605 1.945 3.359 Vibration 3 0.612 1.923 2.937 Vibration 4 0.687 1.691 1.470 Vibration 5 0.751 1.510 1.033 Vibration 6 0.806 1.367 0.805 Vibration 7 0.861 1.238 0.645 Q Log10(Q) Ln(Q) Total Bot 0.747975D-56 -56.126113 -129.235151 Total V=0 0.213640D+15 14.329682 32.995311 Vib (Bot) 0.139711D-68 -68.854770 -158.543968 Vib (Bot) 1 0.276470D+01 0.441648 1.016932 Vib (Bot) 2 0.195223D+01 0.290531 0.668973 Vib (Bot) 3 0.156090D+01 0.193376 0.445265 Vib (Bot) 4 0.657550D+00 -0.182071 -0.419235 Vib (Bot) 5 0.473372D+00 -0.324797 -0.747873 Vib (Bot) 6 0.384520D+00 -0.415081 -0.955760 Vib (Bot) 7 0.323565D+00 -0.490038 -1.128355 Vib (V=0) 0.399047D+02 1.601024 3.686495 Vib (V=0) 1 0.330955D+01 0.519769 1.196812 Vib (V=0) 2 0.251524D+01 0.400580 0.922370 Vib (V=0) 3 0.213903D+01 0.330217 0.760353 Vib (V=0) 4 0.132606D+01 0.122562 0.282211 Vib (V=0) 5 0.118854D+01 0.075012 0.172722 Vib (V=0) 6 0.113076D+01 0.053370 0.122888 Vib (V=0) 7 0.109556D+01 0.039637 0.091268 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.183172D+06 5.262860 12.118183 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000029252 0.000008642 0.000009901 2 1 0.000006053 0.000002116 -0.000005686 3 1 0.000001906 -0.000001376 -0.000001006 4 6 0.000029087 -0.000003001 -0.000002374 5 1 0.000000053 0.000008091 0.000001678 6 1 0.000006225 0.000005717 -0.000000195 7 6 -0.000010452 -0.000008148 0.000009698 8 1 -0.000002559 -0.000003433 -0.000011227 9 6 0.000009643 0.000005279 0.000002122 10 1 -0.000003897 -0.000002051 0.000000585 11 6 -0.000002709 -0.000000573 0.000002049 12 1 -0.000000090 -0.000001522 -0.000000743 13 1 0.000003156 0.000000615 -0.000002201 14 6 -0.000004514 -0.000010549 0.000002549 15 1 0.000001994 -0.000000922 -0.000007811 16 1 -0.000004643 0.000001114 0.000002661 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029252 RMS 0.000007815 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 --- 0.00057 0.00088 0.00154 0.00666 0.01127 Eigenvalues --- 0.01548 0.01807 0.03257 0.03647 0.05692 Eigenvalues --- 0.05835 0.06060 0.06279 0.07450 0.07814 Eigenvalues --- 0.08638 0.09878 0.10606 0.12092 0.12691 Eigenvalues --- 0.15675 0.16952 0.18737 0.19659 0.22056 Eigenvalues --- 0.24974 0.28084 0.28928 0.35947 0.43708 Eigenvalues --- 0.56904 0.62332 0.68911 0.74190 0.83148 Eigenvalues --- 0.84678 0.90133 0.96581 1.06350 1.06868 Eigenvalues --- 1.69910 1.70372 Angle between quadratic step and forces= 81.85 degrees. Linear search not attempted -- first point. TrRot= -0.000007 -0.000004 0.000008 0.000001 -0.000001 0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.24668 -0.00003 0.00000 -0.00010 -0.00011 1.24658 Y1 1.73219 0.00001 0.00000 -0.00037 -0.00037 1.73182 Z1 -0.91099 0.00001 0.00000 -0.00005 -0.00004 -0.91103 X2 1.90900 0.00001 0.00000 -0.00014 -0.00016 1.90884 Y2 3.65961 0.00000 0.00000 -0.00040 -0.00040 3.65921 Z2 -1.16298 -0.00001 0.00000 -0.00055 -0.00054 -1.16352 X3 0.97410 0.00000 0.00000 -0.00014 -0.00014 0.97396 Y3 0.91328 0.00000 0.00000 -0.00075 -0.00075 0.91253 Z3 -2.76798 0.00000 0.00000 0.00012 0.00013 -2.76785 X4 -1.32823 0.00003 0.00000 0.00009 0.00008 -1.32815 Y4 1.81092 0.00000 0.00000 -0.00025 -0.00025 1.81067 Z4 0.49606 0.00000 0.00000 0.00009 0.00009 0.49615 X5 -1.01323 0.00000 0.00000 0.00023 0.00021 -1.01302 Y5 2.50615 0.00001 0.00000 -0.00039 -0.00039 2.50575 Z5 2.40345 0.00000 0.00000 0.00013 0.00013 2.40359 X6 -2.57543 0.00001 0.00000 0.00025 0.00024 -2.57519 Y6 3.13607 0.00001 0.00000 0.00006 0.00005 3.13612 Z6 -0.44599 0.00000 0.00000 0.00029 0.00029 -0.44570 X7 -2.55547 -0.00001 0.00000 -0.00038 -0.00038 -2.55586 Y7 -0.75975 -0.00001 0.00000 -0.00012 -0.00012 -0.75988 Z7 0.59950 0.00001 0.00000 -0.00010 -0.00009 0.59941 X8 -1.45986 0.00000 0.00000 -0.00051 -0.00051 -1.46037 Y8 -2.21827 0.00000 0.00000 -0.00047 -0.00048 -2.21874 Z8 1.49381 -0.00001 0.00000 -0.00053 -0.00052 1.49329 X9 3.20673 0.00001 0.00000 0.00017 0.00016 3.20689 Y9 0.25594 0.00001 0.00000 0.00004 0.00004 0.25599 Z9 0.54265 0.00000 0.00000 0.00005 0.00006 0.54272 X10 3.69575 0.00000 0.00000 -0.00016 -0.00017 3.69558 Y10 1.01939 0.00000 0.00000 0.00011 0.00011 1.01950 Z10 2.36534 0.00000 0.00000 0.00011 0.00012 2.36546 X11 4.30009 0.00000 0.00000 0.00070 0.00069 4.30079 Y11 -1.83292 0.00000 0.00000 0.00032 0.00032 -1.83260 Z11 -0.25122 0.00000 0.00000 0.00006 0.00007 -0.25115 X12 3.86060 0.00000 0.00000 0.00096 0.00096 3.86157 Y12 -2.65017 0.00000 0.00000 0.00023 0.00023 -2.64993 Z12 -2.05723 0.00000 0.00000 0.00003 0.00004 -2.05718 X13 5.68245 0.00000 0.00000 0.00096 0.00096 5.68340 Y13 -2.80909 0.00000 0.00000 0.00066 0.00067 -2.80842 Z13 0.86730 0.00000 0.00000 0.00004 0.00006 0.86736 X14 -4.79516 0.00000 0.00000 -0.00056 -0.00056 -4.79572 Y14 -1.29199 -0.00001 0.00000 0.00033 0.00032 -1.29167 Z14 -0.34282 0.00000 0.00000 0.00005 0.00005 -0.34277 X15 -5.93865 0.00000 0.00000 -0.00034 -0.00035 -5.93900 Y15 0.11525 0.00000 0.00000 0.00057 0.00055 0.11580 Z15 -1.25791 -0.00001 0.00000 0.00014 0.00014 -1.25777 X16 -5.58256 0.00000 0.00000 -0.00091 -0.00092 -5.58348 Y16 -3.15852 0.00000 0.00000 0.00048 0.00046 -3.15806 Z16 -0.23694 0.00000 0.00000 0.00001 0.00001 -0.23693 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000962 0.001800 YES RMS Displacement 0.000396 0.001200 YES Predicted change in Energy=-1.053558D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-271|Freq|RHF|3-21G|C6H10|KM1710|28-Nov-2012|0||# freq hf /3-21g geom=connectivity||Title Card Required||0,1|C,0.659717,0.916633 ,-0.482076|H,1.010197,1.936582,-0.615423|H,0.515472,0.483287,-1.46475| C,-0.702869,0.958298,0.262503|H,-0.536178,1.326195,1.271853|H,-1.36285 8,1.659535,-0.236008|C,-1.352298,-0.402045,0.317242|H,-0.772525,-1.173 856,0.790492|C,1.696926,0.135438,0.28716|H,1.955707,0.539438,1.251682| C,2.27551,-0.969939,-0.132939|H,2.042944,-1.402407,-1.088637|H,3.00702 1,-1.486508,0.458958|C,-2.537487,-0.683691,-0.181411|H,-3.1426,0.06098 7,-0.665658|H,-2.954165,-1.671418,-0.125385||Version=EM64W-G09RevC.01| State=1-A|HF=-231.6926612|RMSD=2.663e-009|RMSF=7.815e-006|ZeroPoint=0. 1531757|Thermal=0.1600148|Dipole=0.0624811,0.1168005,0.0203838|DipoleD eriv=0.0957676,0.0529422,-0.0101815,-0.0029294,0.0950506,-0.0370435,-0 .0140986,-0.0715355,0.0680231,-0.0508038,-0.0527809,0.0124023,-0.06470 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Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 28 16:13:54 2012.