Entering Link 1 = C:\G09W\l1.exe PID= 4896. 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_HF_3_21G_FREQ.chk --------------- # freq hf/3-21g --------------- 1/10=4,30=1,38=1/1,3; 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; ----------------------------------------- 1-5 hexadiene HF gauche 3 3-21G frequency ----------------------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -2.53805 -0.68341 0.18145 H -3.14283 0.06147 0.66582 H -2.95513 -1.67096 0.12532 C -0.70284 0.95802 -0.26257 C 0.65953 0.91616 0.48217 H -0.53598 1.32584 -1.27193 H -1.3627 1.65946 0.23582 H 1.00989 1.93608 0.61609 H 0.51524 0.48231 1.46463 C 1.69705 0.13549 -0.28728 C 2.2765 -0.96941 0.13292 H 1.95533 0.5395 -1.25193 H 2.04445 -1.40183 1.08877 H 3.00834 -1.4855 -0.45899 C -1.35275 -0.40219 -0.31723 H -0.77326 -1.17426 -0.79039 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 -2.538050 -0.683409 0.181450 2 1 0 -3.142827 0.061468 0.665820 3 1 0 -2.955133 -1.670958 0.125324 4 6 0 -0.702835 0.958015 -0.262567 5 6 0 0.659532 0.916155 0.482172 6 1 0 -0.535978 1.325841 -1.271926 7 1 0 -1.362696 1.659460 0.235824 8 1 0 1.009893 1.936078 0.616090 9 1 0 0.515244 0.482305 1.464626 10 6 0 1.697048 0.135493 -0.287277 11 6 0 2.276498 -0.969409 0.132918 12 1 0 1.955327 0.539496 -1.251926 13 1 0 2.044454 -1.401834 1.088765 14 1 0 3.008336 -1.485504 -0.458987 15 6 0 -1.352752 -0.402192 -0.317233 16 1 0 -0.773259 -1.174260 -0.790386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074808 0.000000 3 H 1.073481 1.824463 0.000000 4 C 2.501887 2.760301 3.483505 0.000000 5 C 3.587976 3.901557 4.459405 1.553201 0.000000 6 H 3.187111 3.485565 4.097002 1.087172 2.161931 7 H 2.621726 2.430502 3.693203 1.084359 2.168547 8 H 4.431537 4.556503 5.382657 2.159186 1.086706 9 H 3.511130 3.767848 4.298114 2.166382 1.083633 10 C 4.338935 4.933383 5.007623 2.537044 1.509279 11 C 4.823279 5.542181 5.278465 3.570406 2.508368 12 H 4.872422 5.467855 5.558376 2.867022 2.197283 13 H 4.726383 5.406294 5.098678 3.865564 2.767497 14 H 5.640560 6.441671 5.994896 4.447714 3.488642 15 C 1.316320 2.094216 2.091231 1.508490 2.535029 16 H 2.073617 3.043421 2.417811 2.197760 2.835865 6 7 8 9 10 6 H 0.000000 7 H 1.751592 0.000000 8 H 2.515295 2.418739 0.000000 9 H 3.050465 2.534227 1.754465 0.000000 10 C 2.715302 3.458055 2.128464 2.141519 0.000000 11 C 3.892529 4.490576 3.206181 2.642524 1.316486 12 H 2.612535 3.804865 2.516698 3.075185 1.077253 13 H 4.435279 4.659152 3.526385 2.455552 2.092261 14 H 4.596378 5.429501 4.105702 3.713229 2.092031 15 C 2.136506 2.134568 3.452635 2.728876 3.096980 16 H 2.557086 3.070914 3.851235 3.080508 2.840948 11 12 13 14 15 11 C 0.000000 12 H 2.073099 0.000000 13 H 1.074467 3.042292 0.000000 14 H 1.073449 2.416238 1.825269 0.000000 15 C 3.700787 3.564241 3.810134 4.495859 0.000000 16 H 3.193035 3.255021 3.394482 3.808826 1.075070 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 -2.538050 -0.683409 0.181450 2 1 0 -3.142827 0.061468 0.665820 3 1 0 -2.955133 -1.670958 0.125324 4 6 0 -0.702835 0.958015 -0.262567 5 6 0 0.659532 0.916155 0.482172 6 1 0 -0.535978 1.325841 -1.271926 7 1 0 -1.362696 1.659460 0.235824 8 1 0 1.009893 1.936078 0.616090 9 1 0 0.515244 0.482305 1.464626 10 6 0 1.697048 0.135493 -0.287277 11 6 0 2.276498 -0.969409 0.132918 12 1 0 1.955327 0.539496 -1.251926 13 1 0 2.044454 -1.401834 1.088765 14 1 0 3.008336 -1.485504 -0.458987 15 6 0 -1.352752 -0.402192 -0.317233 16 1 0 -0.773259 -1.174260 -0.790386 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0094807 1.9296906 1.6593632 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 217.6590770388 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) = -231.692661210 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= 5.07D-04 3.62D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-05 8.56D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 3.18D-07 1.07D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.45D-09 1.19D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 4.23D-11 8.54D-07. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 5.02D-13 1.39D-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= 4.37D-02 4.47D-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= 1.94D-03 1.16D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.64D-05 8.21D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.43D-07 5.63D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.76D-10 4.58D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.58D-12 3.13D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.50D-14 1.31D-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 -11.16831 -11.16781 -11.15878 Alpha occ. eigenvalues -- -11.15412 -1.09975 -1.04993 -0.97708 -0.86553 Alpha occ. eigenvalues -- -0.76630 -0.74785 -0.65285 -0.63719 -0.60047 Alpha occ. eigenvalues -- -0.59747 -0.54805 -0.52246 -0.50761 -0.47399 Alpha occ. eigenvalues -- -0.46478 -0.36990 -0.35245 Alpha virt. eigenvalues -- 0.18423 0.19627 0.29151 0.30098 0.30627 Alpha virt. eigenvalues -- 0.30956 0.33291 0.35808 0.36383 0.37592 Alpha virt. eigenvalues -- 0.38115 0.38940 0.43553 0.50525 0.52538 Alpha virt. eigenvalues -- 0.59830 0.60600 0.86675 0.87432 0.94278 Alpha virt. eigenvalues -- 0.95011 0.96970 1.01303 1.02699 1.04079 Alpha virt. eigenvalues -- 1.08674 1.10366 1.11573 1.11996 1.14073 Alpha virt. eigenvalues -- 1.17223 1.19478 1.29576 1.31553 1.34792 Alpha virt. eigenvalues -- 1.34972 1.38374 1.40005 1.40321 1.43619 Alpha virt. eigenvalues -- 1.44694 1.53751 1.59653 1.63873 1.66021 Alpha virt. eigenvalues -- 1.73928 1.77059 2.01323 2.08153 2.33002 Alpha virt. eigenvalues -- 2.48421 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195740 0.399795 0.396777 -0.080357 0.000540 0.000665 2 H 0.399795 0.472538 -0.021970 -0.001840 0.000013 0.000083 3 H 0.396777 -0.021970 0.467841 0.002671 -0.000070 -0.000066 4 C -0.080357 -0.001840 0.002671 5.462630 0.248827 0.383749 5 C 0.000540 0.000013 -0.000070 0.248827 5.455979 -0.048720 6 H 0.000665 0.000083 -0.000066 0.383749 -0.048720 0.514249 7 H 0.001973 0.002396 0.000058 0.393967 -0.037519 -0.023283 8 H -0.000026 -0.000001 0.000001 -0.044846 0.386848 -0.000456 9 H 0.000863 0.000046 -0.000011 -0.041342 0.388732 0.003157 10 C 0.000198 -0.000001 0.000001 -0.091478 0.270163 -0.001457 11 C 0.000054 0.000000 0.000000 0.000618 -0.078898 0.000180 12 H 0.000000 0.000000 0.000000 0.000036 -0.040625 0.001980 13 H 0.000004 0.000000 0.000000 0.000001 -0.001786 0.000006 14 H 0.000000 0.000000 0.000000 -0.000071 0.002579 0.000000 15 C 0.544565 -0.054816 -0.051774 0.265669 -0.090464 -0.048360 16 H -0.038972 0.002189 -0.001941 -0.039526 -0.001724 -0.000048 7 8 9 10 11 12 1 C 0.001973 -0.000026 0.000863 0.000198 0.000054 0.000000 2 H 0.002396 -0.000001 0.000046 -0.000001 0.000000 0.000000 3 H 0.000058 0.000001 -0.000011 0.000001 0.000000 0.000000 4 C 0.393967 -0.044846 -0.041342 -0.091478 0.000618 0.000036 5 C -0.037519 0.386848 0.388732 0.270163 -0.078898 -0.040625 6 H -0.023283 -0.000456 0.003157 -0.001457 0.000180 0.001980 7 H 0.491682 -0.002194 -0.000743 0.003526 -0.000048 -0.000037 8 H -0.002194 0.503832 -0.021918 -0.048696 0.001056 -0.000652 9 H -0.000743 -0.021918 0.489406 -0.048849 0.001850 0.002208 10 C 0.003526 -0.048696 -0.048849 5.288875 0.541983 0.397754 11 C -0.000048 0.001056 0.001850 0.541983 5.195648 -0.041055 12 H -0.000037 -0.000652 0.002208 0.397754 -0.041055 0.460397 13 H 0.000000 0.000055 0.002247 -0.054378 0.399409 0.002299 14 H 0.000001 -0.000063 0.000054 -0.051579 0.395993 -0.002096 15 C -0.050613 0.004086 -0.000315 -0.000156 0.000111 0.000154 16 H 0.002173 0.000020 0.000339 0.004257 0.001670 0.000078 13 14 15 16 1 C 0.000004 0.000000 0.544565 -0.038972 2 H 0.000000 0.000000 -0.054816 0.002189 3 H 0.000000 0.000000 -0.051774 -0.001941 4 C 0.000001 -0.000071 0.265669 -0.039526 5 C -0.001786 0.002579 -0.090464 -0.001724 6 H 0.000006 0.000000 -0.048360 -0.000048 7 H 0.000000 0.000001 -0.050613 0.002173 8 H 0.000055 -0.000063 0.004086 0.000020 9 H 0.002247 0.000054 -0.000315 0.000339 10 C -0.054378 -0.051579 -0.000156 0.004257 11 C 0.399409 0.395993 0.000111 0.001670 12 H 0.002299 -0.002096 0.000154 0.000078 13 H 0.464954 -0.021368 0.000066 0.000050 14 H -0.021368 0.466347 0.000002 0.000035 15 C 0.000066 0.000002 5.290669 0.394990 16 H 0.000050 0.000035 0.394990 0.441890 Mulliken atomic charges: 1 1 C -0.421819 2 H 0.201569 3 H 0.208484 4 C -0.458706 5 C -0.453875 6 H 0.218319 7 H 0.218663 8 H 0.222954 9 H 0.224275 10 C -0.210162 11 C -0.418572 12 H 0.219558 13 H 0.208442 14 H 0.210165 15 C -0.203816 16 H 0.234522 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.011766 4 C -0.021724 5 C -0.006647 10 C 0.009396 11 C 0.000035 15 C 0.030706 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.131028 2 H 0.032012 3 H 0.030396 4 C 0.099779 5 C 0.086287 6 H -0.025653 7 H -0.034453 8 H -0.042545 9 H -0.016435 10 C 0.018943 11 C -0.136703 12 H 0.013694 13 H 0.039312 14 H 0.033862 15 C 0.001413 16 H 0.031119 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.068620 2 H 0.000000 3 H 0.000000 4 C 0.039672 5 C 0.027308 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.032637 11 C -0.063529 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C 0.032532 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 772.1264 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1587 Y= 0.2969 Z= -0.0516 Tot= 0.3406 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0486 YY= -37.4396 ZZ= -39.2176 XY= -0.8901 XZ= -2.1004 YZ= -0.1629 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1467 YY= 1.4623 ZZ= -0.3156 XY= -0.8901 XZ= -2.1004 YZ= -0.1629 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.7450 YYY= -0.4699 ZZZ= -0.0857 XYY= -0.1339 XXY= -4.9319 XXZ= 1.0561 XZZ= 4.0072 YZZ= 0.8148 YYZ= 0.1324 XYZ= -1.8121 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -769.0037 YYYY= -212.8345 ZZZZ= -90.0164 XXXY= -11.2326 XXXZ= -30.2872 YYYX= 2.8119 YYYZ= 1.4255 ZZZX= -2.5781 ZZZY= -2.9709 XXYY= -148.5522 XXZZ= -145.9018 YYZZ= -50.9495 XXYZ= 1.2996 YYXZ= 0.0259 ZZXY= -3.3548 N-N= 2.176590770388D+02 E-N=-9.735348174501D+02 KE= 2.312809117184D+02 Exact polarizability: 68.896 -5.322 58.958 -9.046 -4.001 42.505 Approx polarizability: 51.615 -4.510 51.019 -8.480 -4.410 39.064 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 --- -0.0988 -0.0005 0.0006 0.0008 1.4555 3.4817 Low frequencies --- 74.6288 105.0431 130.5549 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 -- 74.6288 105.0431 130.5548 Red. masses -- 2.7455 2.1181 2.2068 Frc consts -- 0.0090 0.0138 0.0222 IR Inten -- 0.0184 0.0505 0.0855 Raman Activ -- 13.1410 6.6516 3.8256 Depolar (P) -- 0.7375 0.7463 0.7449 Depolar (U) -- 0.8490 0.8547 0.8538 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 -0.10 0.12 0.03 -0.01 0.05 -0.02 0.08 0.13 2 1 0.28 -0.22 0.39 0.14 -0.10 0.33 0.12 0.14 0.22 3 1 0.25 -0.12 0.08 0.01 0.01 -0.07 -0.11 0.12 0.21 4 6 0.00 0.07 -0.06 -0.04 0.06 0.03 0.02 -0.06 -0.14 5 6 -0.02 0.06 -0.01 -0.02 -0.07 -0.02 -0.08 -0.11 0.05 6 1 0.02 0.13 -0.03 -0.06 0.19 0.07 0.17 -0.16 -0.15 7 1 -0.03 0.02 -0.03 0.00 0.01 0.15 0.02 0.03 -0.28 8 1 -0.01 0.06 -0.01 0.06 -0.10 0.00 -0.15 -0.11 0.25 9 1 -0.08 0.08 -0.01 -0.02 -0.08 -0.02 -0.20 -0.27 -0.04 10 6 -0.02 0.02 0.05 -0.07 -0.12 -0.04 0.08 0.07 0.08 11 6 -0.21 -0.09 0.02 0.15 0.05 0.10 0.08 0.03 -0.04 12 1 0.14 0.07 0.11 -0.28 -0.28 -0.17 0.22 0.27 0.19 13 1 -0.38 -0.14 -0.05 0.37 0.22 0.23 -0.04 -0.17 -0.16 14 1 -0.21 -0.13 0.06 0.13 0.03 0.09 0.21 0.19 -0.02 15 6 0.06 0.05 -0.13 -0.07 0.08 -0.13 -0.09 -0.01 -0.08 16 1 -0.02 0.15 -0.39 -0.17 0.17 -0.40 -0.21 -0.06 -0.16 4 5 6 A A A Frequencies -- 290.7338 381.5248 447.0018 Red. masses -- 2.0314 1.9930 1.9666 Frc consts -- 0.1012 0.1709 0.2315 IR Inten -- 0.1910 3.6226 0.7302 Raman Activ -- 3.0683 8.9672 3.4579 Depolar (P) -- 0.7091 0.6860 0.1196 Depolar (U) -- 0.8298 0.8137 0.2137 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.02 0.00 0.01 0.09 -0.01 -0.07 -0.08 0.00 2 1 0.02 -0.08 0.24 0.30 0.21 0.18 -0.14 -0.22 0.12 3 1 -0.20 0.03 -0.20 -0.30 0.24 -0.10 0.04 -0.12 -0.14 4 6 -0.04 -0.05 0.09 0.07 -0.15 0.04 0.01 0.03 -0.05 5 6 0.09 0.04 -0.10 0.04 0.08 0.08 0.02 0.13 0.03 6 1 -0.23 0.09 0.11 0.10 -0.12 0.06 0.12 -0.15 -0.10 7 1 0.03 -0.13 0.29 -0.03 -0.20 -0.02 0.02 0.16 -0.22 8 1 0.01 0.08 -0.22 -0.05 0.14 -0.11 0.05 0.17 -0.29 9 1 0.21 0.13 -0.04 0.13 0.21 0.15 0.01 0.43 0.16 10 6 0.17 0.05 -0.02 -0.07 0.04 0.02 0.00 -0.04 0.14 11 6 0.00 -0.01 0.06 -0.05 0.04 -0.02 0.10 -0.09 -0.07 12 1 0.42 0.12 0.07 -0.30 -0.08 -0.09 -0.07 -0.05 0.12 13 1 -0.27 -0.04 -0.03 0.16 0.15 0.08 0.33 -0.26 -0.09 14 1 0.11 -0.04 0.22 -0.25 -0.08 -0.17 -0.01 0.05 -0.32 15 6 -0.11 -0.02 -0.04 0.03 -0.13 -0.09 -0.09 0.05 0.01 16 1 -0.24 0.03 -0.28 -0.17 -0.15 -0.30 -0.11 0.08 -0.08 7 8 9 A A A Frequencies -- 505.5407 678.9482 761.5332 Red. masses -- 1.8143 1.4509 1.4998 Frc consts -- 0.2732 0.3941 0.5124 IR Inten -- 0.5891 6.3368 19.9901 Raman Activ -- 4.3201 8.3092 10.2262 Depolar (P) -- 0.7497 0.5489 0.7500 Depolar (U) -- 0.8570 0.7087 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.09 0.00 -0.02 -0.02 0.02 -0.02 -0.02 0.02 2 1 0.17 0.27 -0.15 -0.12 0.08 -0.25 -0.16 0.05 -0.26 3 1 -0.05 0.13 0.21 0.13 -0.10 0.45 0.20 -0.14 0.47 4 6 -0.12 0.01 0.03 -0.04 0.02 -0.03 0.07 -0.02 0.04 5 6 -0.09 0.03 -0.06 0.04 0.02 0.03 0.06 -0.02 0.05 6 1 -0.32 0.27 0.09 -0.10 0.25 0.05 0.25 0.08 0.10 7 1 -0.17 -0.22 0.29 -0.03 -0.11 0.16 0.07 -0.01 0.02 8 1 -0.04 0.04 -0.24 -0.08 0.05 0.17 0.11 0.00 -0.28 9 1 -0.10 0.22 0.02 -0.01 -0.10 -0.03 0.24 0.22 0.18 10 6 -0.02 -0.06 0.08 0.11 0.05 0.03 -0.09 -0.03 -0.03 11 6 0.08 -0.06 -0.03 0.00 -0.03 0.00 -0.02 0.04 0.00 12 1 0.13 0.04 0.16 -0.12 -0.15 -0.11 0.03 0.14 0.07 13 1 0.07 -0.31 -0.14 0.24 0.17 0.15 -0.22 -0.06 -0.10 14 1 0.22 0.19 -0.07 -0.36 -0.33 -0.20 0.26 0.23 0.18 15 6 0.08 -0.05 -0.04 -0.06 -0.02 -0.10 -0.07 0.01 -0.12 16 1 0.14 -0.07 0.08 0.05 -0.10 0.17 0.03 -0.09 0.15 10 11 12 A A A Frequencies -- 885.7618 902.8522 1040.6463 Red. masses -- 2.2947 2.0444 1.7108 Frc consts -- 1.0607 0.9819 1.0916 IR Inten -- 1.9196 1.8000 2.6262 Raman Activ -- 14.8624 2.6052 1.9646 Depolar (P) -- 0.1873 0.6501 0.7467 Depolar (U) -- 0.3155 0.7879 0.8550 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 0.00 -0.07 -0.06 0.02 -0.01 0.06 0.02 2 1 0.21 0.16 -0.01 0.01 0.00 0.04 -0.31 -0.23 0.06 3 1 -0.31 0.08 0.11 -0.24 0.01 -0.02 0.33 -0.08 -0.18 4 6 -0.12 0.13 0.00 0.13 0.12 -0.08 0.10 -0.07 -0.04 5 6 0.04 0.14 0.15 0.10 0.05 -0.06 -0.09 0.13 0.06 6 1 0.13 -0.11 -0.05 -0.23 0.36 -0.05 -0.09 0.23 0.05 7 1 -0.33 0.18 -0.36 0.16 -0.11 0.28 -0.04 -0.35 0.18 8 1 0.21 0.05 0.33 0.30 -0.07 0.32 -0.16 0.13 0.22 9 1 0.06 -0.07 0.07 -0.20 -0.21 -0.21 -0.25 0.01 -0.01 10 6 0.03 -0.07 -0.13 -0.10 -0.01 0.06 0.01 -0.04 -0.07 11 6 0.05 -0.05 -0.01 -0.04 0.03 0.02 0.04 -0.05 -0.03 12 1 0.12 0.00 -0.07 0.00 -0.02 0.09 -0.02 -0.01 -0.07 13 1 -0.19 0.04 -0.03 0.07 -0.19 -0.06 -0.14 0.08 -0.01 14 1 0.27 -0.09 0.28 0.07 0.32 -0.10 0.24 -0.11 0.26 15 6 0.00 -0.12 -0.03 -0.01 -0.12 0.01 0.00 0.02 0.01 16 1 0.07 -0.04 -0.07 -0.11 -0.19 -0.02 -0.23 -0.19 0.06 13 14 15 A A A Frequencies -- 1065.7802 1082.5899 1110.5449 Red. masses -- 1.7248 1.9976 1.2484 Frc consts -- 1.1543 1.3794 0.9071 IR Inten -- 4.3628 8.7935 92.7083 Raman Activ -- 4.7607 10.7295 1.4189 Depolar (P) -- 0.7454 0.4815 0.7123 Depolar (U) -- 0.8541 0.6500 0.8320 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.06 -0.02 -0.02 -0.03 -0.03 0.06 -0.03 0.12 2 1 -0.13 -0.10 0.02 0.13 0.08 0.00 -0.32 0.19 -0.69 3 1 0.33 -0.06 0.02 -0.04 -0.05 0.37 -0.19 0.10 -0.38 4 6 -0.12 -0.11 0.00 0.12 0.00 0.16 0.00 -0.01 0.02 5 6 0.14 0.06 0.00 -0.14 0.10 -0.10 -0.01 0.01 -0.01 6 1 -0.16 -0.25 -0.06 0.30 -0.19 0.12 0.05 -0.03 0.01 7 1 -0.21 -0.12 -0.13 0.13 0.20 -0.11 0.01 0.01 -0.01 8 1 0.08 0.03 0.33 -0.28 0.10 0.24 -0.03 0.02 0.04 9 1 0.21 -0.31 -0.15 -0.06 -0.21 -0.23 0.02 -0.03 -0.02 10 6 -0.04 -0.01 0.00 0.02 -0.01 -0.03 0.00 0.00 -0.01 11 6 -0.05 0.01 0.04 0.00 -0.02 0.04 0.02 0.02 0.02 12 1 0.14 -0.19 -0.02 0.20 -0.29 -0.11 -0.03 -0.10 -0.06 13 1 0.19 -0.26 -0.03 0.17 -0.27 -0.03 -0.13 -0.17 -0.10 14 1 0.08 0.39 -0.13 -0.02 0.16 -0.16 -0.09 -0.02 -0.08 15 6 0.00 0.06 -0.01 -0.02 -0.01 -0.04 -0.01 0.01 -0.02 16 1 -0.07 0.03 -0.02 0.07 0.05 -0.03 -0.12 0.07 -0.26 16 17 18 A A A Frequencies -- 1113.8605 1166.4800 1168.5666 Red. masses -- 1.2461 1.1669 1.2074 Frc consts -- 0.9109 0.9354 0.9714 IR Inten -- 58.6007 1.0041 3.3602 Raman Activ -- 1.9849 5.5921 2.6118 Depolar (P) -- 0.7394 0.7323 0.6814 Depolar (U) -- 0.8502 0.8455 0.8105 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.03 -0.02 0.01 -0.05 0.01 0.01 0.03 2 1 0.06 -0.07 0.19 -0.06 0.06 -0.18 -0.05 -0.08 0.10 3 1 0.09 -0.04 0.10 0.18 -0.10 0.40 -0.01 0.04 -0.26 4 6 -0.01 0.00 -0.01 0.00 -0.01 0.01 0.01 0.01 0.01 5 6 0.01 0.00 0.01 0.01 0.01 0.00 -0.01 0.01 0.00 6 1 -0.03 0.01 -0.01 -0.11 -0.11 -0.05 0.11 0.06 0.05 7 1 -0.03 -0.03 0.00 0.04 0.01 0.03 -0.10 -0.04 -0.06 8 1 0.04 -0.01 0.02 0.10 -0.02 0.02 0.05 -0.01 -0.01 9 1 0.02 0.00 0.01 -0.13 0.01 -0.02 0.04 -0.03 -0.01 10 6 -0.01 -0.01 0.00 -0.05 -0.03 -0.01 -0.06 -0.05 -0.05 11 6 0.10 0.08 0.06 0.04 0.02 0.00 0.04 0.04 0.04 12 1 -0.22 -0.16 -0.12 0.22 0.28 0.19 0.55 0.30 0.26 13 1 -0.57 -0.43 -0.33 0.02 0.14 0.05 0.16 0.02 0.06 14 1 -0.32 -0.24 -0.19 -0.17 -0.22 -0.05 -0.36 -0.19 -0.25 15 6 0.01 0.00 0.01 0.03 -0.01 0.07 -0.02 -0.01 -0.05 16 1 0.00 -0.03 0.05 -0.26 0.16 -0.57 0.08 -0.16 0.33 19 20 21 A A A Frequencies -- 1222.3254 1269.0921 1373.4004 Red. masses -- 1.5114 1.7417 1.3083 Frc consts -- 1.3304 1.6528 1.4540 IR Inten -- 2.9759 4.0896 0.5402 Raman Activ -- 0.7556 5.7479 13.1230 Depolar (P) -- 0.5353 0.3198 0.5706 Depolar (U) -- 0.6973 0.4846 0.7266 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 -0.01 -0.01 0.00 2 1 -0.23 -0.16 0.05 -0.25 -0.16 0.02 0.01 0.00 0.02 3 1 0.25 -0.06 -0.02 0.31 -0.04 -0.14 -0.06 0.01 0.00 4 6 -0.01 0.10 -0.02 -0.01 0.05 0.13 -0.03 0.00 -0.03 5 6 -0.05 -0.07 0.02 0.00 0.00 -0.12 0.03 0.02 -0.07 6 1 0.31 0.28 0.10 0.05 -0.28 0.01 0.37 0.28 0.14 7 1 -0.23 -0.04 -0.11 -0.14 0.17 -0.22 -0.05 -0.03 -0.02 8 1 -0.03 -0.04 -0.20 0.39 -0.15 0.07 -0.43 0.16 0.08 9 1 0.29 0.06 0.13 -0.13 -0.06 -0.17 0.52 -0.30 -0.14 10 6 0.06 0.02 -0.04 0.00 0.03 0.10 -0.08 0.00 0.08 11 6 -0.05 0.01 0.04 0.02 -0.01 -0.05 0.05 -0.03 -0.04 12 1 0.12 -0.21 -0.12 -0.29 0.12 0.06 -0.08 0.10 0.12 13 1 0.18 -0.16 0.01 -0.14 0.21 0.02 -0.10 0.11 0.00 14 1 -0.05 0.21 -0.15 0.05 -0.18 0.14 0.08 -0.21 0.16 15 6 0.05 -0.10 0.05 0.00 -0.09 -0.07 0.02 0.00 0.03 16 1 -0.33 -0.21 -0.24 -0.14 -0.28 0.08 -0.01 0.03 -0.05 22 23 24 A A A Frequencies -- 1401.1393 1462.3582 1466.0786 Red. masses -- 1.2351 1.2500 1.2667 Frc consts -- 1.4286 1.5750 1.6041 IR Inten -- 0.8799 0.2941 0.4504 Raman Activ -- 16.5929 30.9478 30.9783 Depolar (P) -- 0.6680 0.7499 0.2447 Depolar (U) -- 0.8009 0.8571 0.3932 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.05 0.00 0.04 -0.03 -0.03 0.07 -0.05 -0.05 2 1 -0.07 -0.06 0.03 0.18 0.11 -0.07 0.31 0.18 -0.10 3 1 0.20 -0.02 -0.11 -0.02 0.00 0.02 0.01 -0.01 -0.01 4 6 -0.05 0.04 0.00 0.04 0.03 0.01 0.00 0.01 0.00 5 6 0.04 -0.01 0.04 -0.02 0.00 -0.01 -0.01 0.00 0.01 6 1 -0.17 -0.16 -0.10 -0.23 -0.09 -0.08 -0.09 -0.05 -0.03 7 1 0.55 0.46 0.19 -0.11 -0.04 -0.07 0.05 0.06 0.02 8 1 -0.49 0.18 0.01 -0.06 0.02 -0.01 0.02 -0.02 0.01 9 1 -0.02 0.03 0.05 0.24 -0.06 0.00 0.10 0.00 0.03 10 6 -0.02 -0.01 -0.03 0.01 0.03 -0.06 -0.02 -0.02 0.05 11 6 0.01 -0.01 0.01 0.00 -0.06 0.07 0.01 0.04 -0.06 12 1 0.02 0.04 0.01 -0.40 0.53 0.04 0.31 -0.40 -0.02 13 1 0.01 -0.06 -0.01 0.21 -0.29 0.03 -0.15 0.22 -0.02 14 1 0.02 0.01 0.01 0.00 -0.03 0.03 0.01 -0.02 0.01 15 6 0.00 -0.09 -0.03 -0.03 0.04 0.01 -0.04 0.05 0.03 16 1 -0.03 -0.13 0.01 -0.35 -0.26 0.11 -0.54 -0.40 0.17 25 26 27 A A A Frequencies -- 1479.2639 1506.8805 1613.5332 Red. masses -- 1.2491 1.3152 1.1752 Frc consts -- 1.6104 1.7595 1.8027 IR Inten -- 1.2624 3.5098 2.8617 Raman Activ -- 5.9879 3.0791 15.9900 Depolar (P) -- 0.6384 0.7500 0.2886 Depolar (U) -- 0.7793 0.8571 0.4479 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.02 0.02 0.00 -0.01 0.01 -0.01 -0.01 2 1 -0.12 -0.06 0.02 0.12 0.08 -0.01 -0.19 -0.19 0.04 3 1 0.02 0.00 0.01 0.11 -0.02 -0.08 -0.26 0.09 0.15 4 6 0.07 0.03 -0.02 -0.08 -0.08 -0.05 -0.02 0.01 0.00 5 6 -0.10 0.01 0.03 -0.08 0.06 0.00 0.02 -0.01 0.02 6 1 -0.49 -0.20 -0.20 0.33 0.20 0.13 0.08 -0.15 -0.03 7 1 0.05 -0.03 0.04 0.48 0.24 0.23 0.03 -0.05 0.13 8 1 0.18 -0.08 0.02 0.57 -0.17 0.08 0.07 -0.01 -0.17 9 1 0.68 -0.12 0.09 0.17 -0.06 -0.01 -0.14 -0.07 -0.04 10 6 -0.02 0.01 0.03 0.02 0.02 -0.02 -0.06 0.08 0.00 11 6 0.01 0.00 -0.02 0.00 -0.01 0.02 0.00 0.02 -0.02 12 1 0.12 -0.14 0.00 -0.08 0.09 -0.02 0.16 -0.18 -0.06 13 1 0.00 0.04 0.00 0.09 -0.10 0.01 0.34 -0.38 -0.10 14 1 0.01 -0.10 0.06 -0.01 -0.04 0.02 0.07 -0.41 0.42 15 6 0.00 -0.02 -0.03 -0.02 -0.01 0.02 0.04 0.03 -0.02 16 1 0.22 0.14 -0.05 -0.03 0.00 0.01 -0.09 -0.10 0.03 28 29 30 A A A Frequencies -- 1618.3008 1648.5067 1649.5291 Red. masses -- 1.1854 1.0901 1.0987 Frc consts -- 1.8291 1.7454 1.7614 IR Inten -- 2.1606 14.1478 4.3921 Raman Activ -- 17.2112 18.5098 6.5505 Depolar (P) -- 0.7047 0.7417 0.6464 Depolar (U) -- 0.8268 0.8517 0.7852 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.01 0.01 0.00 0.00 0.01 0.00 0.00 2 1 0.37 0.37 -0.08 -0.08 -0.07 0.01 -0.07 -0.06 0.01 3 1 0.49 -0.18 -0.28 -0.09 0.03 0.06 -0.08 0.03 0.05 4 6 0.03 0.01 0.01 0.02 -0.06 0.02 0.01 -0.05 0.01 5 6 0.02 -0.01 0.01 0.00 0.02 0.05 0.01 -0.04 -0.05 6 1 -0.06 0.12 0.03 -0.33 0.42 0.12 -0.20 0.33 0.11 7 1 -0.14 -0.04 -0.14 0.05 0.33 -0.44 0.02 0.23 -0.34 8 1 -0.03 0.01 -0.10 0.06 0.05 -0.42 -0.04 -0.08 0.53 9 1 -0.11 -0.02 -0.02 -0.10 -0.38 -0.16 0.08 0.50 0.21 10 6 -0.03 0.04 0.00 0.01 0.00 0.01 -0.02 0.01 0.00 11 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 12 1 0.09 -0.10 -0.03 0.00 -0.01 0.00 0.05 -0.04 0.00 13 1 0.19 -0.21 -0.06 -0.02 0.02 0.00 0.10 -0.10 -0.03 14 1 0.04 -0.23 0.23 0.00 0.02 -0.02 0.01 -0.11 0.11 15 6 -0.08 -0.05 0.03 0.02 0.00 0.00 0.01 0.01 0.00 16 1 0.17 0.19 -0.04 -0.03 -0.03 -0.01 -0.02 -0.01 -0.01 31 32 33 A A A Frequencies -- 1855.2607 1856.1565 3187.2527 Red. masses -- 4.0179 4.0186 1.0634 Frc consts -- 8.1482 8.1575 6.3646 IR Inten -- 6.9600 7.0174 22.0682 Raman Activ -- 23.2542 24.4858 57.5561 Depolar (P) -- 0.1494 0.1562 0.5110 Depolar (U) -- 0.2600 0.2701 0.6763 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.32 0.09 -0.13 0.00 0.00 0.00 2 1 0.00 -0.01 0.00 -0.21 -0.49 -0.02 -0.01 0.01 0.01 3 1 -0.01 0.01 0.01 -0.25 0.36 0.20 0.00 -0.01 0.00 4 6 0.01 -0.01 0.00 0.04 0.02 -0.01 -0.01 0.04 -0.04 5 6 0.03 -0.04 0.01 0.01 0.01 0.00 -0.01 -0.03 -0.01 6 1 -0.02 0.02 0.01 0.07 0.10 0.03 -0.13 -0.26 0.74 7 1 0.00 0.00 -0.03 -0.12 -0.12 0.00 0.24 -0.25 -0.20 8 1 0.12 -0.06 -0.06 -0.01 0.01 -0.01 0.14 0.42 0.05 9 1 -0.12 0.09 0.04 -0.02 -0.01 -0.01 -0.01 -0.04 0.06 10 6 -0.20 0.32 -0.07 0.00 -0.01 0.00 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 0.28 -0.20 -0.23 -0.01 0.01 0.01 0.00 0.00 0.00 13 1 -0.36 0.26 0.28 0.01 -0.01 -0.01 0.00 0.00 0.00 14 1 0.12 0.16 -0.43 0.00 0.00 0.01 0.00 0.00 0.00 15 6 -0.01 0.00 0.00 -0.33 -0.13 0.13 0.00 0.00 0.00 16 1 0.00 0.01 0.00 0.16 0.38 0.02 0.01 0.00 0.00 34 35 36 A A A Frequencies -- 3196.1683 3237.5810 3250.9996 Red. masses -- 1.0640 1.0966 1.0978 Frc consts -- 6.4042 6.7725 6.8361 IR Inten -- 32.0550 23.0716 19.7194 Raman Activ -- 145.9188 98.3767 33.6504 Depolar (P) -- 0.1225 0.5735 0.6047 Depolar (U) -- 0.2182 0.7289 0.7536 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 0.02 0.01 0.01 -0.01 -0.01 3 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 4 6 0.00 -0.02 0.03 -0.05 0.04 0.06 0.02 -0.01 -0.03 5 6 -0.02 -0.05 -0.04 0.01 0.03 -0.02 0.02 0.05 -0.06 6 1 0.07 0.15 -0.42 0.04 0.11 -0.27 -0.03 -0.08 0.22 7 1 -0.03 0.02 0.03 0.53 -0.56 -0.40 -0.18 0.19 0.13 8 1 0.25 0.74 0.08 -0.09 -0.25 -0.04 -0.10 -0.29 -0.05 9 1 -0.06 -0.18 0.37 -0.04 -0.11 0.25 -0.11 -0.34 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 -0.04 0.04 0.07 -0.15 13 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.01 0.01 -0.03 14 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.02 15 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 1 -0.01 0.01 0.01 -0.05 0.06 0.04 0.02 -0.02 -0.01 37 38 39 A A A Frequencies -- 3301.4477 3307.7408 3315.7138 Red. masses -- 1.0746 1.0609 1.0790 Frc consts -- 6.9011 6.8389 6.9895 IR Inten -- 22.1037 13.4522 5.1686 Raman Activ -- 27.5868 65.9240 125.1749 Depolar (P) -- 0.7461 0.1160 0.1399 Depolar (U) -- 0.8546 0.2078 0.2455 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.06 -0.01 0.03 0.00 0.00 0.00 2 1 0.00 -0.01 0.00 0.41 -0.52 -0.33 0.00 0.00 0.00 3 1 0.00 0.01 0.00 0.24 0.59 0.04 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 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 -0.01 0.03 0.00 0.00 -0.01 0.00 0.01 -0.02 7 1 0.00 0.00 0.00 0.03 -0.03 -0.02 0.00 0.00 0.00 8 1 -0.02 -0.07 -0.01 0.00 0.00 0.00 0.01 0.04 0.01 9 1 -0.02 -0.06 0.13 0.00 0.00 0.00 0.01 0.01 -0.03 10 6 0.02 0.03 -0.06 0.00 0.00 0.00 0.00 -0.03 0.04 11 6 -0.02 0.03 0.00 0.00 0.00 0.00 -0.02 0.05 -0.03 12 1 -0.20 -0.31 0.73 0.00 0.00 -0.01 0.12 0.19 -0.45 13 1 -0.07 -0.12 0.28 0.00 0.00 0.00 -0.16 -0.28 0.63 14 1 0.30 -0.21 -0.25 0.00 0.00 0.00 0.33 -0.23 -0.27 15 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 16 1 0.00 -0.01 0.00 0.11 -0.15 -0.09 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 3334.0122 3384.3603 3386.3533 Red. masses -- 1.0936 1.1132 1.1142 Frc consts -- 7.1621 7.5125 7.5278 IR Inten -- 4.2835 23.1598 21.1863 Raman Activ -- 71.6560 60.7250 69.4414 Depolar (P) -- 0.3182 0.5756 0.6129 Depolar (U) -- 0.4828 0.7306 0.7600 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.01 0.00 -0.09 -0.02 0.00 0.00 0.00 2 1 0.18 -0.22 -0.15 -0.34 0.40 0.26 -0.01 0.01 0.01 3 1 -0.03 -0.06 0.00 0.30 0.70 0.04 0.01 0.02 0.00 4 6 0.00 0.00 -0.01 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 0.04 0.00 -0.01 0.01 0.00 0.00 0.00 7 1 -0.03 0.04 0.03 -0.01 0.02 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 0.01 0.01 -0.02 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 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 0.00 0.01 0.00 0.00 0.01 0.04 0.06 -0.14 13 1 0.00 0.00 0.00 0.00 -0.01 0.02 0.13 0.26 -0.55 14 1 0.00 0.00 0.00 -0.02 0.01 0.02 0.52 -0.37 -0.41 15 6 0.05 -0.05 -0.04 0.01 -0.02 -0.01 0.00 0.00 0.00 16 1 -0.51 0.67 0.41 -0.14 0.18 0.11 -0.01 0.01 0.01 ------------------- - 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 -- 257.47146 935.249001087.61070 X 0.99995 -0.00733 -0.00732 Y 0.00730 0.99997 -0.00336 Z 0.00734 0.00330 0.99997 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.33640 0.09261 0.07964 Rotational constants (GHZ): 7.00948 1.92969 1.65936 Zero-point vibrational energy 402160.9 (Joules/Mol) 96.11875 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 107.37 151.13 187.84 418.30 548.93 (Kelvin) 643.14 727.36 976.85 1095.68 1274.41 1299.00 1497.26 1533.42 1557.60 1597.82 1602.59 1678.30 1681.30 1758.65 1825.94 1976.01 2015.92 2104.00 2109.36 2128.33 2168.06 2321.51 2328.37 2371.83 2373.30 2669.30 2670.59 4585.74 4598.57 4658.15 4677.46 4750.04 4759.10 4770.57 4796.89 4869.33 4872.20 Zero-point correction= 0.153175 (Hartree/Particle) Thermal correction to Energy= 0.160014 Thermal correction to Enthalpy= 0.160958 Thermal correction to Gibbs Free Energy= 0.122022 Sum of electronic and zero-point Energies= -231.539486 Sum of electronic and thermal Energies= -231.532647 Sum of electronic and thermal Enthalpies= -231.531703 Sum of electronic and thermal Free Energies= -231.570639 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 100.410 23.266 81.948 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 15.756 Vibration 1 0.599 1.966 4.027 Vibration 2 0.605 1.945 3.359 Vibration 3 0.612 1.923 2.938 Vibration 4 0.687 1.691 1.470 Vibration 5 0.751 1.510 1.033 Vibration 6 0.806 1.368 0.805 Vibration 7 0.861 1.238 0.644 Q Log10(Q) Ln(Q) Total Bot 0.748010D-56 -56.126093 -129.235104 Total V=0 0.213481D+15 14.329359 32.994568 Vib (Bot) 0.139701D-68 -68.854801 -158.544039 Vib (Bot) 1 0.276179D+01 0.441191 1.015880 Vib (Bot) 2 0.195180D+01 0.290435 0.668750 Vib (Bot) 3 0.156131D+01 0.193490 0.445527 Vib (Bot) 4 0.657498D+00 -0.182106 -0.419314 Vib (Bot) 5 0.473397D+00 -0.324775 -0.747821 Vib (Bot) 6 0.384571D+00 -0.415024 -0.955627 Vib (Bot) 7 0.323501D+00 -0.490124 -1.128552 Vib (V=0) 0.398704D+02 1.600650 3.685634 Vib (V=0) 1 0.330669D+01 0.519393 1.195947 Vib (V=0) 2 0.251482D+01 0.400507 0.922202 Vib (V=0) 3 0.213942D+01 0.330296 0.760535 Vib (V=0) 4 0.132602D+01 0.122549 0.282179 Vib (V=0) 5 0.118855D+01 0.075018 0.172736 Vib (V=0) 6 0.113079D+01 0.053382 0.122916 Vib (V=0) 7 0.109553D+01 0.039623 0.091236 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.183194D+06 5.262911 12.118301 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017397 0.000003774 -0.000010034 2 1 -0.000001011 -0.000001273 -0.000003672 3 1 -0.000000483 -0.000001535 0.000006580 4 6 -0.000035200 -0.000016529 0.000004236 5 6 0.000027826 -0.000008239 -0.000011426 6 1 -0.000003218 -0.000003090 0.000003313 7 1 -0.000003337 0.000003755 -0.000003572 8 1 0.000004372 0.000001393 0.000001515 9 1 0.000001650 0.000003302 -0.000003419 10 6 -0.000001102 -0.000013944 0.000029370 11 6 -0.000002357 0.000019351 -0.000007176 12 1 -0.000002546 0.000003458 -0.000000840 13 1 -0.000000991 -0.000003056 -0.000003134 14 1 -0.000002638 -0.000005746 -0.000000376 15 6 -0.000003832 0.000022314 0.000002731 16 1 0.000005470 -0.000003936 -0.000004096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035200 RMS 0.000010460 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 0.00667 0.01126 Eigenvalues --- 0.01549 0.01807 0.03256 0.03647 0.05692 Eigenvalues --- 0.05835 0.06061 0.06280 0.07450 0.07813 Eigenvalues --- 0.08637 0.09877 0.10606 0.12093 0.12689 Eigenvalues --- 0.15675 0.16950 0.18738 0.19660 0.22056 Eigenvalues --- 0.24975 0.28084 0.28927 0.35946 0.43714 Eigenvalues --- 0.56901 0.62336 0.68905 0.74205 0.83144 Eigenvalues --- 0.84673 0.90128 0.96575 1.06348 1.06865 Eigenvalues --- 1.69900 1.70356 Angle between quadratic step and forces= 83.71 degrees. Linear search not attempted -- first point. TrRot= 0.000011 0.000011 0.000009 0.000000 0.000001 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -4.79622 0.00002 0.00000 0.00060 0.00061 -4.79561 Y1 -1.29146 0.00000 0.00000 -0.00046 -0.00045 -1.29191 Z1 0.34289 -0.00001 0.00000 -0.00006 -0.00005 0.34284 X2 -5.93908 0.00000 0.00000 0.00012 0.00013 -5.93895 Y2 0.11616 0.00000 0.00000 -0.00069 -0.00068 0.11548 Z2 1.25822 0.00000 0.00000 -0.00032 -0.00031 1.25791 X3 -5.58439 0.00000 0.00000 0.00111 0.00112 -5.58327 Y3 -3.15765 0.00000 0.00000 -0.00069 -0.00068 -3.15834 Z3 0.23683 0.00001 0.00000 0.00012 0.00014 0.23697 X4 -1.32817 -0.00004 0.00000 -0.00007 -0.00006 -1.32822 Y4 1.81039 -0.00002 0.00000 0.00024 0.00025 1.81064 Z4 -0.49618 0.00000 0.00000 0.00013 0.00014 -0.49604 X5 1.24633 0.00003 0.00000 0.00019 0.00020 1.24653 Y5 1.73128 -0.00001 0.00000 0.00059 0.00060 1.73189 Z5 0.91117 -0.00001 0.00000 -0.00009 -0.00008 0.91110 X6 -1.01285 0.00000 0.00000 -0.00031 -0.00030 -1.01316 Y6 2.50548 0.00000 0.00000 0.00031 0.00032 2.50580 Z6 -2.40359 0.00000 0.00000 0.00012 0.00013 -2.40346 X7 -2.57512 0.00000 0.00000 -0.00021 -0.00020 -2.57532 Y7 3.13592 0.00000 0.00000 0.00006 0.00007 3.13599 Z7 0.44564 0.00000 0.00000 0.00021 0.00023 0.44587 X8 1.90842 0.00000 0.00000 0.00027 0.00028 1.90870 Y8 3.65866 0.00000 0.00000 0.00064 0.00065 3.65931 Z8 1.16424 0.00000 0.00000 -0.00062 -0.00062 1.16363 X9 0.97367 0.00000 0.00000 0.00031 0.00032 0.97399 Y9 0.91142 0.00000 0.00000 0.00109 0.00110 0.91253 Z9 2.76774 0.00000 0.00000 0.00014 0.00015 2.76789 X10 3.20696 0.00000 0.00000 -0.00007 -0.00006 3.20690 Y10 0.25604 -0.00001 0.00000 0.00014 0.00016 0.25620 Z10 -0.54287 0.00003 0.00000 0.00014 0.00014 -0.54273 X11 4.30196 0.00000 0.00000 -0.00105 -0.00103 4.30092 Y11 -1.83192 0.00002 0.00000 -0.00045 -0.00043 -1.83235 Z11 0.25118 -0.00001 0.00000 -0.00013 -0.00013 0.25105 X12 3.69503 0.00000 0.00000 0.00048 0.00049 3.69552 Y12 1.01950 0.00000 0.00000 0.00028 0.00029 1.01979 Z12 -2.36580 0.00000 0.00000 0.00034 0.00034 -2.36546 X13 3.86346 0.00000 0.00000 -0.00169 -0.00168 3.86178 Y13 -2.64908 0.00000 0.00000 -0.00069 -0.00067 -2.64976 Z13 2.05747 0.00000 0.00000 -0.00040 -0.00039 2.05707 X14 5.68493 0.00000 0.00000 -0.00137 -0.00136 5.68357 Y14 -2.80720 -0.00001 0.00000 -0.00089 -0.00087 -2.80807 Z14 -0.86736 0.00000 0.00000 -0.00015 -0.00015 -0.86751 X15 -2.55633 0.00000 0.00000 0.00053 0.00054 -2.55579 Y15 -0.76003 0.00002 0.00000 0.00005 0.00006 -0.75997 Z15 -0.59948 0.00000 0.00000 0.00012 0.00013 -0.59935 X16 -1.46125 0.00001 0.00000 0.00099 0.00100 -1.46025 Y16 -2.21903 0.00000 0.00000 0.00027 0.00028 -2.21875 Z16 -1.49361 0.00000 0.00000 0.00030 0.00032 -1.49330 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001678 0.001800 YES RMS Displacement 0.000563 0.001200 YES Predicted change in Energy=-1.548974D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-266|Freq|RHF|3-21G|C6H10|JL5810|15-Mar-2013|0||# freq hf /3-21g||1-5 hexadiene HF gauche 3 3-21G frequency||0,1|C,-2.53805,-0.6 83409,0.18145|H,-3.142827,0.061468,0.66582|H,-2.955133,-1.670958,0.125 324|C,-0.702835,0.958015,-0.262567|C,0.659532,0.916155,0.482172|H,-0.5 35978,1.325841,-1.271926|H,-1.362696,1.65946,0.235824|H,1.009893,1.936 078,0.61609|H,0.515244,0.482305,1.464626|C,1.697048,0.135493,-0.287277 |C,2.276498,-0.969409,0.132918|H,1.955327,0.539496,-1.251926|H,2.04445 4,-1.401834,1.088765|H,3.008336,-1.485504,-0.458987|C,-1.352752,-0.402 192,-0.317233|H,-0.773259,-1.17426,-0.790386||Version=EM64W-G09RevC.01 |State=1-A|HF=-231.6926612|RMSD=2.663e-009|RMSF=1.046e-005|ZeroPoint=0 .153175|Thermal=0.1600139|Dipole=0.0624412,0.1168098,-0.0202856|Dipole Deriv=-0.1653269,-0.0155928,-0.1249887,-0.0726122,0.055026,0.1094893,- 0.1225377,0.1128857,-0.2827831,0.0263757,0.0282717,0.0705637,0.0729715 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KINETICS FACT --------- = ------- MECHANISM FICTION Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 15 15:44:59 2013.