Entering Link 1 = C:\G09W\l1.exe PID= 952. 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 26-Nov-2012 ****************************************** %mem=500MB %chk=\\ic.ac.uk\homes\sl2010\Desktop\Module 3\1_5_Hexadiene\APP_2_OPT_2_SL2010.c hk --------------------------------------- # freq b3lyp/6-31g(d) geom=connectivity --------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.57325 -0.29691 0.51978 C -0.57325 -0.29692 -0.51978 C -1.93475 -0.33748 0.11818 C -2.87455 0.59933 -0.01332 C 2.87455 0.59933 0.01332 C 1.93475 -0.33748 -0.11818 H 0.48419 0.5892 1.16014 H -0.48419 0.58918 -1.16015 H -2.13951 -1.20869 0.74392 H -3.8401 0.51646 0.47868 H 3.84011 0.51645 -0.47868 H 2.1395 -1.2087 -0.74391 H 2.71521 1.48612 0.62398 H -2.71521 1.48611 -0.624 H -0.44935 -1.17273 -1.17545 H 0.44935 -1.1727 1.17547 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 0.573248 -0.296909 0.519784 2 6 0 -0.573249 -0.296921 -0.519781 3 6 0 -1.934752 -0.337476 0.118184 4 6 0 -2.874551 0.599334 -0.013322 5 6 0 2.874553 0.599332 0.013316 6 6 0 1.934751 -0.337476 -0.118180 7 1 0 0.484185 0.589204 1.160136 8 1 0 -0.484188 0.589178 -1.160153 9 1 0 -2.139506 -1.208691 0.743922 10 1 0 -3.840102 0.516461 0.478676 11 1 0 3.840105 0.516449 -0.478678 12 1 0 2.139503 -1.208700 -0.743907 13 1 0 2.715211 1.486116 0.623979 14 1 0 -2.715207 1.486110 -0.623996 15 1 0 -0.449352 -1.172730 -1.175449 16 1 0 0.449352 -1.172704 1.175470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547627 0.000000 3 C 2.540274 1.504106 0.000000 4 C 3.602051 2.521064 1.333465 0.000000 5 C 2.521064 3.602055 4.900818 5.749166 0.000000 6 C 1.504106 2.540274 3.876715 4.900816 1.333465 7 H 1.096895 2.173823 2.792070 3.557838 2.651256 8 H 2.173824 1.096895 2.144054 2.651256 3.557847 9 H 2.870648 2.209396 1.092011 2.093481 5.379918 10 H 4.487864 3.511529 2.118849 1.086839 6.731272 11 H 3.511528 4.487867 5.868084 6.731273 1.086839 12 H 2.209396 2.870644 4.254619 5.379914 2.093482 13 H 2.788914 3.911697 5.020306 5.695434 1.088432 14 H 3.911691 2.788915 2.117878 1.088432 5.695433 15 H 2.164853 1.101042 2.139521 3.220612 3.949900 16 H 1.101041 2.164852 2.738505 3.949896 3.220608 6 7 8 9 10 6 C 0.000000 7 H 2.144054 0.000000 8 H 2.792071 2.514257 0.000000 9 H 4.254622 3.207712 3.098050 0.000000 10 H 5.868081 4.378257 3.735399 2.436910 0.000000 11 H 2.118849 3.735399 4.378265 6.342445 7.739645 12 H 1.092011 3.098050 3.207706 4.530293 6.342442 13 H 2.117878 2.463614 3.771443 5.553796 6.628233 14 H 5.020301 3.771429 2.463615 3.076456 1.849728 15 H 2.738506 3.070971 1.762319 2.557714 4.133604 16 H 2.139520 1.762319 3.070971 2.624827 4.662426 11 12 13 14 15 11 H 0.000000 12 H 2.436910 0.000000 13 H 1.849728 3.076457 0.000000 14 H 6.628233 5.553790 5.571973 0.000000 15 H 4.662430 2.624822 4.507978 3.536613 0.000000 16 H 4.133600 2.557717 3.536606 4.507971 2.516841 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 0.573248 -0.296909 0.519784 2 6 0 -0.573249 -0.296921 -0.519781 3 6 0 -1.934752 -0.337476 0.118184 4 6 0 -2.874551 0.599334 -0.013322 5 6 0 2.874553 0.599332 0.013316 6 6 0 1.934751 -0.337476 -0.118180 7 1 0 0.484185 0.589204 1.160136 8 1 0 -0.484188 0.589178 -1.160153 9 1 0 -2.139506 -1.208691 0.743922 10 1 0 -3.840102 0.516461 0.478676 11 1 0 3.840105 0.516449 -0.478678 12 1 0 2.139503 -1.208700 -0.743907 13 1 0 2.715211 1.486116 0.623979 14 1 0 -2.715207 1.486110 -0.623996 15 1 0 -0.449352 -1.172730 -1.175449 16 1 0 0.449352 -1.172704 1.175470 --------------------------------------------------------------------- Rotational constants (GHZ): 12.7774247 1.3830397 1.3455010 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.6610372414 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19759229. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611790553 A.U. after 13 cycles Convg = 0.6086D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463169. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 6.57D+01 5.24D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 5.28D+00 6.91D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 3.46D-02 3.99D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 4.93D-05 1.13D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 3.27D-08 2.73D-05. 19 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 1.91D-11 7.30D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.22D-14 1.43D-08. Inverted reduced A of dimension 262 with in-core refinement. Isotropic polarizability for W= 0.000000 63.11 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18741 -10.18724 -10.18690 -10.18688 -10.17588 Alpha occ. eigenvalues -- -10.17588 -0.80861 -0.76778 -0.70919 -0.63018 Alpha occ. eigenvalues -- -0.55405 -0.54937 -0.47639 -0.45426 -0.42847 Alpha occ. eigenvalues -- -0.42757 -0.38945 -0.36543 -0.35968 -0.33975 Alpha occ. eigenvalues -- -0.32882 -0.25969 -0.24549 Alpha virt. eigenvalues -- 0.01932 0.02841 0.10685 0.12479 0.12890 Alpha virt. eigenvalues -- 0.12991 0.15200 0.17362 0.18027 0.18171 Alpha virt. eigenvalues -- 0.19958 0.20476 0.24532 0.29823 0.30922 Alpha virt. eigenvalues -- 0.37476 0.37848 0.50007 0.50148 0.52787 Alpha virt. eigenvalues -- 0.53738 0.54770 0.58096 0.60554 0.61208 Alpha virt. eigenvalues -- 0.65033 0.67136 0.67546 0.68902 0.70425 Alpha virt. eigenvalues -- 0.71493 0.74648 0.82794 0.84882 0.85621 Alpha virt. eigenvalues -- 0.86667 0.88858 0.90225 0.90972 0.93425 Alpha virt. eigenvalues -- 0.94676 0.94780 0.96687 0.98188 1.12229 Alpha virt. eigenvalues -- 1.13597 1.21562 1.24005 1.27487 1.35303 Alpha virt. eigenvalues -- 1.44351 1.48254 1.52688 1.52800 1.62140 Alpha virt. eigenvalues -- 1.68756 1.70511 1.80173 1.85693 1.86611 Alpha virt. eigenvalues -- 1.92464 1.92960 1.98324 1.99668 2.05630 Alpha virt. eigenvalues -- 2.05661 2.14775 2.18878 2.24135 2.25401 Alpha virt. eigenvalues -- 2.34339 2.35165 2.43047 2.44991 2.52974 Alpha virt. eigenvalues -- 2.60311 2.61701 2.74829 2.81625 2.86272 Alpha virt. eigenvalues -- 2.93098 4.10224 4.13141 4.18581 4.32580 Alpha virt. eigenvalues -- 4.39051 4.51434 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.057192 0.350948 -0.040650 -0.001345 -0.032845 0.385975 2 C 0.350948 5.057192 0.385975 -0.032845 -0.001345 -0.040650 3 C -0.040650 0.385975 4.772230 0.687134 -0.000014 0.004141 4 C -0.001345 -0.032845 0.687134 5.004060 0.000002 -0.000014 5 C -0.032845 -0.001345 -0.000014 0.000002 5.004060 0.687134 6 C 0.385975 -0.040650 0.004141 -0.000014 0.687134 4.772230 7 H 0.366392 -0.036637 0.000810 0.001448 -0.006361 -0.037138 8 H -0.036637 0.366392 -0.037138 -0.006361 0.001448 0.000810 9 H -0.002068 -0.057083 0.366144 -0.047007 -0.000001 -0.000021 10 H -0.000103 0.004940 -0.024982 0.365699 0.000000 0.000002 11 H 0.004940 -0.000103 0.000002 0.000000 0.365699 -0.024982 12 H -0.057083 -0.002068 -0.000021 -0.000001 -0.047007 0.366144 13 H -0.012183 0.000173 -0.000008 -0.000001 0.368818 -0.035138 14 H 0.000173 -0.012182 -0.035138 0.368818 -0.000001 -0.000008 15 H -0.046303 0.365628 -0.033919 0.000667 0.000131 -0.002573 16 H 0.365628 -0.046303 -0.002573 0.000131 0.000667 -0.033919 7 8 9 10 11 12 1 C 0.366392 -0.036637 -0.002068 -0.000103 0.004940 -0.057083 2 C -0.036637 0.366392 -0.057083 0.004940 -0.000103 -0.002068 3 C 0.000810 -0.037138 0.366144 -0.024982 0.000002 -0.000021 4 C 0.001448 -0.006361 -0.047007 0.365699 0.000000 -0.000001 5 C -0.006361 0.001448 -0.000001 0.000000 0.365699 -0.047007 6 C -0.037138 0.000810 -0.000021 0.000002 -0.024982 0.366144 7 H 0.587702 -0.004905 -0.000162 -0.000044 0.000060 0.005277 8 H -0.004905 0.587702 0.005277 0.000060 -0.000044 -0.000162 9 H -0.000162 0.005277 0.611351 -0.008282 0.000000 0.000004 10 H -0.000044 0.000060 -0.008282 0.568619 0.000000 0.000000 11 H 0.000060 -0.000044 0.000000 0.000000 0.568619 -0.008282 12 H 0.005277 -0.000162 0.000004 0.000000 -0.008282 0.611351 13 H 0.006860 0.000069 0.000000 0.000000 -0.043720 0.006128 14 H 0.000069 0.006860 0.006128 -0.043720 0.000000 0.000000 15 H 0.005782 -0.035371 -0.001810 -0.000214 0.000006 0.004481 16 H -0.035371 0.005782 0.004481 0.000006 -0.000214 -0.001810 13 14 15 16 1 C -0.012183 0.000173 -0.046303 0.365628 2 C 0.000173 -0.012182 0.365628 -0.046303 3 C -0.000008 -0.035138 -0.033919 -0.002573 4 C -0.000001 0.368818 0.000667 0.000131 5 C 0.368818 -0.000001 0.000131 0.000667 6 C -0.035138 -0.000008 -0.002573 -0.033919 7 H 0.006860 0.000069 0.005782 -0.035371 8 H 0.000069 0.006860 -0.035371 0.005782 9 H 0.000000 0.006128 -0.001810 0.004481 10 H 0.000000 -0.043720 -0.000214 0.000006 11 H -0.043720 0.000000 0.000006 -0.000214 12 H 0.006128 0.000000 0.004481 -0.001810 13 H 0.573558 0.000000 0.000020 0.000165 14 H 0.000000 0.573558 0.000165 0.000020 15 H 0.000020 0.000165 0.605678 -0.004233 16 H 0.000165 0.000020 -0.004233 0.605677 Mulliken atomic charges: 1 1 C -0.302031 2 C -0.302031 3 C -0.041992 4 C -0.340385 5 C -0.340386 6 C -0.041992 7 H 0.146218 8 H 0.146218 9 H 0.123048 10 H 0.138020 11 H 0.138020 12 H 0.123048 13 H 0.135256 14 H 0.135256 15 H 0.141866 16 H 0.141867 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.013946 2 C -0.013946 3 C 0.081056 4 C -0.067110 5 C -0.067110 6 C 0.081056 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.102342 2 C 0.102342 3 C 0.074484 4 C -0.108866 5 C -0.108866 6 C 0.074485 7 H -0.037953 8 H -0.037954 9 H -0.015463 10 H 0.016184 11 H 0.016184 12 H -0.015463 13 H 0.017748 14 H 0.017748 15 H -0.048476 16 H -0.048476 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.015913 2 C 0.015913 3 C 0.059021 4 C -0.074934 5 C -0.074934 6 C 0.059022 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): = 912.0293 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.2611 Z= 0.0000 Tot= 0.2611 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.5449 YY= -36.7722 ZZ= -39.2240 XY= 0.0000 XZ= -1.4173 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3645 YY= 1.4082 ZZ= -1.0436 XY= 0.0000 XZ= -1.4173 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0001 YYY= -0.5159 ZZZ= 0.0000 XYY= 0.0000 XXY= 3.6586 XXZ= 0.0000 XZZ= -0.0001 YZZ= -0.6706 YYZ= 0.0000 XYZ= 4.5915 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1004.5633 YYYY= -121.3008 ZZZZ= -95.4284 XXXY= -0.0003 XXXZ= -34.4486 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -0.4756 ZZZY= -0.0001 XXYY= -190.6062 XXZZ= -197.5871 YYZZ= -33.9827 XXYZ= 0.0000 YYXZ= 2.5375 ZZXY= 0.0000 N-N= 2.116610372414D+02 E-N=-9.652931835472D+02 KE= 2.322229574325D+02 Exact polarizability: 86.719 0.000 59.485 -5.048 0.000 43.135 Approx polarizability: 105.696 0.000 93.602 -5.435 0.000 60.176 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 --- -23.1897 -6.8516 -0.0007 -0.0002 0.0007 9.6918 Low frequencies --- 75.0701 100.3984 110.5196 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 75.0698 100.3880 110.1892 Red. masses -- 2.9599 1.9568 2.5010 Frc consts -- 0.0098 0.0116 0.0179 IR Inten -- 0.0224 0.0216 0.1392 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.17 -0.02 0.03 -0.08 -0.04 -0.05 0.16 -0.10 2 6 -0.01 0.17 0.02 -0.03 -0.08 0.04 -0.05 -0.16 -0.10 3 6 0.00 0.01 0.04 0.00 0.07 0.13 -0.02 -0.08 -0.03 4 6 -0.17 -0.17 -0.04 -0.02 0.02 -0.10 0.07 0.04 0.12 5 6 0.17 -0.17 0.04 0.02 0.02 0.10 0.07 -0.04 0.12 6 6 0.00 0.01 -0.04 0.00 0.07 -0.13 -0.02 0.08 -0.03 7 1 0.09 0.20 -0.06 0.02 -0.15 0.04 -0.12 0.29 -0.30 8 1 -0.09 0.20 0.06 -0.02 -0.15 -0.04 -0.12 -0.29 -0.30 9 1 0.15 0.02 0.10 0.04 0.24 0.38 -0.06 -0.09 -0.06 10 1 -0.16 -0.31 -0.03 0.00 0.14 -0.04 0.11 0.13 0.22 11 1 0.16 -0.31 0.03 0.00 0.14 0.04 0.11 -0.13 0.22 12 1 -0.15 0.02 -0.10 -0.04 0.24 -0.38 -0.06 0.09 -0.06 13 1 0.33 -0.19 0.11 0.06 -0.15 0.36 0.12 -0.07 0.17 14 1 -0.33 -0.19 -0.11 -0.06 -0.15 -0.36 0.12 0.07 0.17 15 1 0.03 0.21 -0.04 -0.14 -0.15 0.11 -0.02 -0.30 0.10 16 1 -0.03 0.21 0.04 0.14 -0.15 -0.11 -0.02 0.30 0.10 4 5 6 A A A Frequencies -- 217.5499 348.6973 416.0781 Red. masses -- 1.9097 2.6235 2.0485 Frc consts -- 0.0533 0.1879 0.2089 IR Inten -- 0.1970 0.0651 0.0028 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.13 -0.09 0.05 0.07 0.04 0.08 -0.08 2 6 0.02 -0.03 0.13 0.09 0.05 -0.07 -0.04 0.08 0.08 3 6 -0.07 -0.09 -0.06 0.18 0.00 0.00 -0.01 -0.10 0.10 4 6 0.05 0.03 -0.06 0.14 -0.06 0.00 0.10 -0.01 -0.06 5 6 0.05 -0.03 -0.06 -0.14 -0.06 0.00 -0.10 -0.01 0.06 6 6 -0.07 0.09 -0.06 -0.18 0.00 0.00 0.01 -0.10 -0.10 7 1 0.03 0.02 0.15 -0.11 0.07 0.04 0.21 0.19 -0.20 8 1 0.03 -0.02 0.15 0.11 0.07 -0.04 -0.21 0.19 0.20 9 1 -0.26 -0.21 -0.30 0.36 0.12 0.22 -0.08 -0.14 0.01 10 1 -0.07 0.03 -0.28 0.24 0.02 0.20 -0.02 0.15 -0.28 11 1 -0.07 -0.03 -0.28 -0.24 0.02 -0.20 0.02 0.15 0.28 12 1 -0.26 0.21 -0.30 -0.36 0.12 -0.22 0.08 -0.14 -0.01 13 1 0.27 -0.14 0.17 -0.01 -0.18 0.21 -0.39 -0.04 0.03 14 1 0.27 0.14 0.17 0.01 -0.18 -0.21 0.39 -0.04 -0.03 15 1 0.11 0.00 0.12 0.18 0.06 -0.06 -0.01 0.20 -0.09 16 1 0.11 0.00 0.12 -0.18 0.06 0.06 0.01 0.20 0.09 7 8 9 A A A Frequencies -- 437.3464 634.0743 663.1814 Red. masses -- 1.8296 1.4986 1.5034 Frc consts -- 0.2062 0.3550 0.3896 IR Inten -- 1.9736 5.9548 16.0947 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.04 0.04 -0.03 0.00 -0.04 0.03 0.01 0.06 2 6 0.09 -0.04 0.04 0.03 0.00 0.04 0.03 -0.01 0.06 3 6 0.02 0.10 -0.08 0.10 0.07 0.06 -0.05 -0.05 -0.11 4 6 -0.10 0.01 0.03 0.02 -0.03 -0.01 -0.01 0.02 0.01 5 6 -0.10 -0.01 0.03 -0.02 -0.03 0.01 -0.01 -0.02 0.01 6 6 0.02 -0.10 -0.08 -0.10 0.07 -0.06 -0.05 0.05 -0.11 7 1 0.22 0.19 -0.15 -0.08 -0.13 0.12 0.08 -0.05 0.15 8 1 0.22 -0.19 -0.15 0.08 -0.13 -0.12 0.08 0.05 0.15 9 1 -0.02 0.02 -0.19 0.00 -0.09 -0.20 0.03 0.13 0.16 10 1 -0.08 -0.28 0.02 -0.12 -0.32 -0.34 0.18 0.20 0.42 11 1 -0.08 0.28 0.02 0.12 -0.32 0.34 0.18 -0.20 0.42 12 1 -0.02 -0.02 -0.19 0.00 -0.09 0.20 0.03 -0.13 0.16 13 1 -0.28 -0.15 0.20 -0.07 0.15 -0.26 -0.19 0.12 -0.23 14 1 -0.28 0.15 0.20 0.07 0.15 0.26 -0.19 -0.12 -0.23 15 1 0.04 -0.19 0.23 -0.09 -0.13 0.19 0.22 0.07 -0.01 16 1 0.04 0.19 0.23 0.09 -0.13 -0.19 0.22 -0.07 -0.01 10 11 12 A A A Frequencies -- 789.9287 938.2935 938.8350 Red. masses -- 1.2231 1.6976 1.3433 Frc consts -- 0.4497 0.8806 0.6976 IR Inten -- 0.3635 23.6491 16.3593 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.08 0.01 -0.10 0.00 0.05 -0.01 0.00 0.02 2 6 -0.02 0.08 -0.01 -0.10 0.00 0.05 0.01 0.00 -0.02 3 6 -0.03 -0.04 -0.01 0.04 0.00 -0.06 -0.02 -0.02 -0.02 4 6 0.00 -0.01 0.01 0.11 0.04 0.04 0.03 0.06 0.10 5 6 0.00 -0.01 -0.01 0.11 -0.04 0.04 -0.03 0.06 -0.10 6 6 0.03 -0.04 0.01 0.04 0.00 -0.06 0.02 -0.02 0.02 7 1 0.13 -0.20 0.41 -0.14 -0.01 0.07 -0.03 0.00 0.02 8 1 -0.13 -0.20 -0.41 -0.14 0.01 0.07 0.03 0.00 -0.02 9 1 0.07 -0.04 0.02 -0.03 0.06 -0.01 0.02 -0.01 0.01 10 1 0.00 0.14 0.03 0.04 -0.47 -0.18 -0.22 -0.18 -0.43 11 1 0.00 0.14 -0.03 0.04 0.47 -0.18 0.22 -0.18 0.43 12 1 -0.07 -0.04 -0.02 -0.03 -0.06 -0.01 -0.02 -0.01 -0.01 13 1 -0.11 -0.06 0.04 -0.33 0.09 -0.25 0.12 -0.25 0.38 14 1 0.11 -0.06 -0.04 -0.33 -0.09 -0.25 -0.12 -0.25 -0.38 15 1 0.10 -0.21 0.40 -0.10 0.01 0.04 0.02 0.00 -0.01 16 1 -0.10 -0.21 -0.40 -0.10 -0.01 0.04 -0.02 0.00 0.01 13 14 15 A A A Frequencies -- 939.9677 957.7505 971.8970 Red. masses -- 1.6214 1.7394 1.4481 Frc consts -- 0.8441 0.9400 0.8059 IR Inten -- 34.9574 0.0910 4.3477 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.01 -0.04 -0.06 -0.01 0.13 0.05 0.10 -0.03 2 6 0.09 -0.01 -0.04 0.06 -0.01 -0.13 0.05 -0.10 -0.03 3 6 -0.05 -0.03 0.01 -0.02 0.02 0.07 -0.01 0.00 0.05 4 6 -0.03 0.06 0.10 -0.09 -0.02 0.02 -0.01 0.03 -0.03 5 6 -0.03 -0.06 0.10 0.09 -0.02 -0.02 -0.01 -0.03 -0.03 6 6 -0.05 0.03 0.01 0.02 0.02 -0.07 -0.01 0.00 0.05 7 1 0.10 0.00 -0.03 -0.24 0.02 0.05 -0.20 -0.10 0.21 8 1 0.10 0.00 -0.03 0.24 0.02 -0.05 -0.20 0.10 0.21 9 1 0.00 -0.03 0.04 0.16 -0.09 -0.02 -0.28 0.10 0.11 10 1 -0.29 0.02 -0.42 -0.22 0.36 -0.16 0.03 -0.20 0.01 11 1 -0.29 -0.02 -0.42 0.22 0.36 0.16 0.03 0.20 0.01 12 1 0.00 0.03 0.04 -0.16 -0.09 0.02 -0.28 -0.10 0.11 13 1 -0.01 0.25 -0.34 -0.37 -0.06 -0.09 -0.19 -0.19 0.14 14 1 -0.01 -0.25 -0.34 0.37 -0.06 0.09 -0.19 0.19 0.14 15 1 0.13 0.01 -0.07 0.04 0.00 -0.15 0.21 0.13 -0.30 16 1 0.13 -0.01 -0.07 -0.04 0.00 0.15 0.21 -0.13 -0.30 16 17 18 A A A Frequencies -- 1029.0515 1037.8364 1039.3543 Red. masses -- 2.5462 1.1737 1.1085 Frc consts -- 1.5886 0.7448 0.7055 IR Inten -- 5.6447 2.9898 17.6454 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.00 0.16 0.05 -0.01 0.05 0.01 0.01 -0.01 2 6 -0.20 0.00 -0.16 -0.05 -0.01 -0.05 0.01 -0.01 -0.01 3 6 0.05 0.04 0.02 -0.02 -0.02 -0.04 0.02 0.03 0.06 4 6 0.04 -0.02 -0.01 0.01 0.01 0.00 0.00 0.00 -0.01 5 6 -0.04 -0.02 0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 6 6 -0.05 0.04 -0.02 0.02 -0.02 0.04 0.02 -0.03 0.06 7 1 0.23 0.03 0.13 0.14 0.00 0.06 0.00 -0.02 0.03 8 1 -0.23 0.03 -0.13 -0.14 0.00 -0.06 0.00 0.02 0.03 9 1 0.00 -0.18 -0.32 0.16 0.26 0.42 -0.24 -0.27 -0.44 10 1 0.09 -0.04 0.07 -0.06 -0.18 -0.19 0.09 0.10 0.19 11 1 -0.09 -0.04 -0.07 0.06 -0.18 0.19 0.09 -0.10 0.19 12 1 0.00 -0.18 0.32 -0.16 0.26 -0.42 -0.24 0.27 -0.44 13 1 0.04 -0.08 0.12 -0.08 0.19 -0.28 -0.14 0.15 -0.26 14 1 -0.04 -0.08 -0.12 0.08 0.19 0.28 -0.14 -0.15 -0.26 15 1 -0.40 -0.01 -0.17 -0.01 0.02 -0.08 -0.02 0.00 -0.02 16 1 0.40 -0.01 0.17 0.01 0.02 0.08 -0.02 0.00 -0.02 19 20 21 A A A Frequencies -- 1098.3884 1189.5448 1255.2965 Red. masses -- 1.5347 2.0887 1.4582 Frc consts -- 1.0909 1.7414 1.3538 IR Inten -- 0.0356 1.7776 0.1905 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 -0.10 -0.07 0.13 0.04 0.02 -0.06 -0.04 2 6 -0.04 0.01 0.10 -0.07 -0.13 0.04 -0.02 -0.06 0.04 3 6 0.02 0.02 -0.10 0.09 0.09 -0.06 0.07 0.06 -0.05 4 6 -0.01 -0.03 0.03 -0.05 -0.03 0.04 -0.04 -0.02 0.03 5 6 0.01 -0.03 -0.03 -0.05 0.03 0.04 0.04 -0.02 -0.03 6 6 -0.02 0.02 0.10 0.09 -0.09 -0.06 -0.07 0.06 0.05 7 1 -0.22 -0.01 -0.11 -0.13 -0.08 0.32 0.51 0.01 -0.08 8 1 0.22 -0.01 0.11 -0.13 0.08 0.32 -0.51 0.01 0.08 9 1 0.37 0.02 0.02 0.30 -0.02 -0.15 0.08 0.03 -0.09 10 1 -0.05 0.15 -0.03 -0.15 0.21 -0.11 -0.11 0.17 -0.07 11 1 0.05 0.15 0.03 -0.15 -0.21 -0.11 0.11 0.17 0.07 12 1 -0.37 0.02 -0.02 0.30 0.02 -0.15 -0.08 0.03 0.09 13 1 -0.21 -0.10 0.02 0.25 0.11 -0.02 -0.13 -0.07 0.02 14 1 0.21 -0.10 -0.02 0.25 -0.11 -0.02 0.13 -0.07 -0.02 15 1 -0.44 -0.01 0.04 0.11 0.07 -0.19 0.35 0.04 -0.02 16 1 0.44 -0.01 -0.04 0.11 -0.07 -0.19 -0.35 0.04 0.02 22 23 24 A A A Frequencies -- 1286.7944 1323.1861 1337.6403 Red. masses -- 1.2759 1.1031 1.2395 Frc consts -- 1.2448 1.1379 1.3067 IR Inten -- 5.9286 0.2305 1.2528 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.00 0.04 -0.01 0.05 -0.01 0.01 -0.02 -0.01 2 6 0.09 0.00 0.04 -0.01 -0.05 -0.01 -0.01 -0.02 0.01 3 6 0.01 0.00 -0.05 -0.03 0.00 0.00 -0.01 -0.04 0.04 4 6 -0.01 -0.02 0.02 0.02 -0.02 0.00 -0.01 0.07 -0.04 5 6 -0.01 0.02 0.02 0.02 0.02 0.00 0.01 0.07 0.04 6 6 0.01 0.00 -0.05 -0.03 0.00 0.00 0.01 -0.04 -0.04 7 1 -0.39 0.02 -0.06 0.52 -0.03 0.18 0.03 0.00 -0.04 8 1 -0.39 -0.02 -0.06 0.52 0.03 0.18 -0.03 0.00 0.04 9 1 -0.16 0.10 0.04 -0.11 0.06 0.05 0.54 -0.27 -0.09 10 1 -0.02 0.10 0.01 0.04 -0.08 0.03 -0.01 0.02 -0.02 11 1 -0.02 -0.10 0.01 0.04 0.08 0.03 0.01 0.02 0.02 12 1 -0.16 -0.10 0.04 -0.11 -0.06 0.05 -0.54 -0.27 0.09 13 1 0.05 0.06 -0.02 0.08 0.05 0.00 0.26 0.16 -0.02 14 1 0.05 -0.06 -0.02 0.08 -0.05 0.00 -0.26 0.16 0.02 15 1 -0.52 0.01 -0.10 -0.36 0.01 -0.16 0.13 0.00 0.01 16 1 -0.52 -0.01 -0.10 -0.36 -0.01 -0.16 -0.13 0.00 -0.01 25 26 27 A A A Frequencies -- 1343.5360 1382.7217 1473.9096 Red. masses -- 1.2675 1.4108 1.1814 Frc consts -- 1.3480 1.5892 1.5122 IR Inten -- 0.5160 0.5689 1.5475 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 0.01 0.13 -0.01 0.00 0.03 0.01 0.02 2 6 0.03 -0.03 0.01 -0.13 -0.01 0.00 -0.03 0.01 -0.02 3 6 -0.02 -0.05 0.03 -0.01 0.03 0.00 0.07 -0.04 -0.01 4 6 -0.01 0.07 -0.04 0.01 -0.01 0.00 0.01 -0.02 0.01 5 6 -0.01 -0.07 -0.04 -0.01 -0.01 0.00 -0.01 -0.02 -0.01 6 6 -0.02 0.05 0.03 0.01 0.03 0.00 -0.07 -0.04 0.01 7 1 -0.01 -0.01 0.07 -0.43 0.04 -0.14 -0.09 0.10 -0.14 8 1 -0.01 0.01 0.07 0.43 0.04 0.14 0.09 0.10 0.14 9 1 0.51 -0.25 -0.06 0.00 0.03 0.00 -0.17 0.06 0.05 10 1 0.00 0.03 0.00 0.03 -0.12 0.02 -0.14 0.40 -0.18 11 1 0.00 -0.03 0.00 -0.03 -0.12 -0.02 0.14 0.40 0.18 12 1 0.51 0.25 -0.06 0.00 0.03 0.00 0.17 0.06 -0.05 13 1 -0.26 -0.16 0.02 -0.13 -0.05 0.00 0.37 0.13 -0.10 14 1 -0.26 0.16 0.02 0.13 -0.05 0.00 -0.37 0.13 0.10 15 1 -0.25 0.00 -0.08 0.46 -0.02 0.13 -0.02 -0.11 0.16 16 1 -0.25 0.00 -0.08 -0.46 -0.02 -0.13 0.02 -0.11 -0.16 28 29 30 A A A Frequencies -- 1476.6039 1507.9392 1522.0878 Red. masses -- 1.1786 1.1106 1.1074 Frc consts -- 1.5141 1.4879 1.5116 IR Inten -- 0.1425 2.1335 4.8369 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.01 -0.03 0.00 0.05 -0.02 0.00 0.06 2 6 -0.03 0.01 -0.01 0.03 0.00 -0.05 -0.02 0.00 0.06 3 6 0.07 -0.04 -0.01 -0.02 0.01 0.00 0.01 0.00 0.00 4 6 0.01 -0.03 0.01 -0.01 0.01 0.00 0.01 -0.01 0.00 5 6 0.01 0.03 0.01 0.01 0.01 0.00 0.01 0.01 0.00 6 6 0.07 0.04 -0.01 0.02 0.01 0.00 0.01 0.00 0.00 7 1 0.10 -0.06 0.09 0.14 0.30 -0.36 0.11 0.31 -0.37 8 1 0.10 0.06 0.09 -0.14 0.30 0.36 0.11 -0.31 -0.37 9 1 -0.18 0.06 0.05 0.06 -0.01 0.00 -0.02 0.00 -0.01 10 1 -0.14 0.42 -0.19 0.04 -0.14 0.06 -0.02 0.09 -0.03 11 1 -0.14 -0.42 -0.19 -0.04 -0.14 -0.06 -0.02 -0.09 -0.03 12 1 -0.18 -0.06 0.05 -0.06 -0.01 0.00 -0.02 0.00 -0.01 13 1 -0.39 -0.13 0.11 -0.12 -0.03 0.03 -0.08 -0.02 0.02 14 1 -0.39 0.13 0.11 0.12 -0.03 -0.03 -0.08 0.02 0.02 15 1 -0.04 -0.07 0.09 -0.09 -0.30 0.34 0.06 0.31 -0.37 16 1 -0.04 0.07 0.09 0.09 -0.30 -0.34 0.06 -0.31 -0.37 31 32 33 A A A Frequencies -- 1731.9602 1734.8619 3013.4055 Red. masses -- 4.4365 4.5029 1.0638 Frc consts -- 7.8409 7.9850 5.6916 IR Inten -- 4.7295 13.5507 12.8685 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 -0.01 0.05 0.02 -0.01 -0.01 -0.02 0.04 2 6 -0.03 0.02 0.01 0.05 -0.02 -0.01 0.01 -0.02 -0.04 3 6 0.23 -0.18 0.00 -0.23 0.18 0.00 0.00 0.00 0.00 4 6 -0.19 0.18 -0.02 0.19 -0.18 0.02 0.00 0.00 0.00 5 6 0.19 0.18 0.02 0.19 0.18 0.02 0.00 0.00 0.00 6 6 -0.23 -0.18 0.00 -0.24 -0.18 0.00 0.00 0.00 0.00 7 1 -0.10 -0.02 0.03 -0.14 -0.02 0.02 0.02 -0.23 -0.15 8 1 0.10 -0.02 -0.03 -0.14 0.02 0.02 -0.02 -0.23 0.15 9 1 -0.26 -0.01 0.13 0.26 0.01 -0.13 0.00 -0.02 0.01 10 1 -0.08 -0.25 0.19 0.08 0.24 -0.19 0.00 0.00 0.00 11 1 0.08 -0.25 -0.19 0.08 -0.24 -0.19 0.00 0.00 0.00 12 1 0.26 -0.01 -0.13 0.26 -0.01 -0.13 0.00 -0.02 -0.01 13 1 -0.32 0.02 0.16 -0.32 0.03 0.16 0.00 0.01 0.00 14 1 0.32 0.02 -0.16 -0.32 -0.03 0.16 0.00 0.01 0.00 15 1 -0.10 0.00 0.02 0.07 0.00 -0.02 -0.07 0.52 0.38 16 1 0.10 0.00 -0.02 0.07 0.00 -0.02 0.07 0.52 -0.38 34 35 36 A A A Frequencies -- 3015.3966 3070.5146 3086.4157 Red. masses -- 1.0707 1.0900 1.0986 Frc consts -- 5.7359 6.0547 6.1661 IR Inten -- 42.0443 9.9679 26.3860 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.04 0.00 -0.05 -0.03 0.00 -0.06 -0.02 2 6 -0.01 0.03 0.04 0.00 0.05 -0.03 0.00 -0.06 0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 7 1 0.01 -0.13 -0.08 -0.06 0.56 0.40 -0.05 0.52 0.37 8 1 0.01 0.13 -0.08 -0.06 -0.56 0.40 0.05 0.52 -0.37 9 1 0.00 0.00 0.00 0.01 0.06 -0.05 -0.02 -0.09 0.07 10 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 -0.01 11 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.01 12 1 0.00 0.00 0.00 0.01 -0.06 -0.05 0.02 -0.09 -0.07 13 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.01 -0.01 14 1 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.01 0.01 15 1 0.08 -0.55 -0.40 0.02 -0.10 -0.09 -0.03 0.20 0.16 16 1 0.08 0.55 -0.40 0.02 0.10 -0.09 0.03 0.20 -0.16 37 38 39 A A A Frequencies -- 3134.7208 3135.1705 3156.1970 Red. masses -- 1.0839 1.0842 1.0656 Frc consts -- 6.2751 6.2786 6.2542 IR Inten -- 17.0632 43.7734 10.3490 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 3 6 -0.01 -0.05 0.03 -0.01 -0.05 0.03 0.00 -0.01 0.01 4 6 0.01 0.00 0.00 0.01 0.00 0.00 -0.03 0.04 -0.01 5 6 0.01 0.00 0.00 -0.01 0.00 0.00 -0.03 -0.04 -0.01 6 6 -0.01 0.05 0.03 0.01 -0.05 -0.03 0.00 0.01 0.01 7 1 0.01 -0.06 -0.04 -0.01 0.08 0.06 0.00 0.00 0.00 8 1 0.01 0.06 -0.04 0.01 0.08 -0.06 0.00 0.00 0.00 9 1 0.13 0.54 -0.39 0.13 0.54 -0.39 0.03 0.12 -0.09 10 1 -0.14 -0.01 0.07 -0.14 -0.02 0.07 0.37 0.04 -0.19 11 1 -0.14 0.01 0.07 0.14 -0.02 -0.07 0.37 -0.04 -0.19 12 1 0.13 -0.54 -0.39 -0.13 0.53 0.38 0.03 -0.12 -0.09 13 1 0.01 -0.06 -0.05 -0.01 0.07 0.05 -0.09 0.45 0.31 14 1 0.01 0.06 -0.05 0.01 0.07 -0.05 -0.09 -0.45 0.31 15 1 -0.01 0.01 0.01 -0.01 0.05 0.04 0.00 0.01 0.01 16 1 -0.01 -0.01 0.01 0.01 0.05 -0.04 0.00 -0.01 0.01 40 41 42 A A A Frequencies -- 3156.4720 3234.3104 3234.4219 Red. masses -- 1.0659 1.1156 1.1156 Frc consts -- 6.2568 6.8760 6.8763 IR Inten -- 3.3012 34.6276 10.3205 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 4 6 -0.03 0.04 -0.01 -0.05 -0.03 0.04 -0.05 -0.03 0.04 5 6 0.03 0.04 0.01 -0.05 0.03 0.04 0.05 -0.03 -0.04 6 6 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 7 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.01 8 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 -0.01 9 1 0.03 0.12 -0.09 0.01 0.06 -0.04 0.01 0.06 -0.04 10 1 0.37 0.04 -0.19 0.49 0.04 -0.25 0.49 0.04 -0.25 11 1 -0.37 0.04 0.19 0.49 -0.04 -0.25 -0.49 0.04 0.25 12 1 -0.03 0.12 0.09 0.01 -0.06 -0.04 -0.01 0.06 0.04 13 1 0.09 -0.45 -0.31 0.06 -0.35 -0.24 -0.06 0.35 0.24 14 1 -0.09 -0.45 0.31 0.06 0.35 -0.24 0.06 0.35 -0.24 15 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 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 -- 141.244521304.909181341.31535 X 0.99999 0.00000 -0.00381 Y 0.00000 1.00000 0.00000 Z 0.00381 0.00000 0.99999 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.61322 0.06638 0.06457 Rotational constants (GHZ): 12.77742 1.38304 1.34550 Zero-point vibrational energy 374114.0 (Joules/Mol) 89.41540 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 108.01 144.44 158.54 313.01 501.70 (Kelvin) 598.64 629.24 912.29 954.17 1136.53 1349.99 1350.77 1352.40 1377.99 1398.34 1480.57 1493.21 1495.40 1580.33 1711.49 1806.09 1851.41 1903.77 1924.56 1933.05 1989.43 2120.62 2124.50 2169.59 2189.94 2491.90 2496.08 4335.61 4338.48 4417.78 4440.66 4510.16 4510.81 4541.06 4541.45 4653.45 4653.61 Zero-point correction= 0.142493 (Hartree/Particle) Thermal correction to Energy= 0.149824 Thermal correction to Enthalpy= 0.150768 Thermal correction to Gibbs Free Energy= 0.110929 Sum of electronic and zero-point Energies= -234.469298 Sum of electronic and thermal Energies= -234.461966 Sum of electronic and thermal Enthalpies= -234.461022 Sum of electronic and thermal Free Energies= -234.500862 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 94.016 25.463 83.850 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 27.005 Vibrational 92.239 19.502 17.715 Vibration 1 0.599 1.966 4.016 Vibration 2 0.604 1.949 3.447 Vibration 3 0.606 1.941 3.266 Vibration 4 0.646 1.814 1.979 Vibration 5 0.726 1.578 1.172 Vibration 6 0.779 1.435 0.905 Vibration 7 0.798 1.389 0.835 Q Log10(Q) Ln(Q) Total Bot 0.947408D-51 -51.023463 -117.485865 Total V=0 0.329917D+15 14.518405 33.429863 Vib (Bot) 0.182118D-63 -63.739648 -146.765963 Vib (Bot) 1 0.274539D+01 0.438604 1.009924 Vib (Bot) 2 0.204419D+01 0.310522 0.715002 Vib (Bot) 3 0.185865D+01 0.269199 0.619853 Vib (Bot) 4 0.910163D+00 -0.040881 -0.094132 Vib (Bot) 5 0.529558D+00 -0.276087 -0.635713 Vib (Bot) 6 0.423272D+00 -0.373380 -0.859740 Vib (Bot) 7 0.396106D+00 -0.402188 -0.926073 Vib (V=0) 0.634191D+02 1.802220 4.149764 Vib (V=0) 1 0.329055D+01 0.517269 1.191055 Vib (V=0) 2 0.260445D+01 0.415716 0.957222 Vib (V=0) 3 0.242473D+01 0.384664 0.885721 Vib (V=0) 4 0.153846D+01 0.187086 0.430781 Vib (V=0) 5 0.122831D+01 0.089307 0.205637 Vib (V=0) 6 0.115510D+01 0.062621 0.144189 Vib (V=0) 7 0.113789D+01 0.056099 0.129173 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.177987D+06 5.250388 12.089465 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005579 -0.000007366 0.000028434 2 6 0.000005422 -0.000007542 -0.000028960 3 6 -0.000011783 0.000022743 0.000017123 4 6 0.000010524 -0.000012989 0.000019373 5 6 -0.000010379 -0.000012746 -0.000019221 6 6 0.000011731 0.000022285 -0.000017276 7 1 0.000002059 0.000000256 -0.000008355 8 1 -0.000001987 0.000000245 0.000008532 9 1 0.000006793 -0.000009243 0.000001610 10 1 -0.000004434 0.000004916 0.000003490 11 1 0.000004500 0.000004936 -0.000003604 12 1 -0.000006862 -0.000009007 -0.000001395 13 1 0.000003760 0.000002087 -0.000000040 14 1 -0.000003751 0.000002104 0.000000007 15 1 0.000001531 -0.000000236 0.000004301 16 1 -0.000001546 -0.000000441 -0.000004021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028960 RMS 0.000010802 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 --- 0.00062 0.00075 0.00120 0.00358 0.01166 Eigenvalues --- 0.01315 0.01380 0.02817 0.02872 0.03556 Eigenvalues --- 0.04621 0.04795 0.05883 0.06307 0.06865 Eigenvalues --- 0.07361 0.08307 0.08516 0.09498 0.11019 Eigenvalues --- 0.13472 0.14186 0.14490 0.17277 0.17589 Eigenvalues --- 0.20451 0.21010 0.24229 0.30871 0.43257 Eigenvalues --- 0.51114 0.57576 0.59056 0.69626 0.75981 Eigenvalues --- 0.77655 0.83814 0.84987 0.95312 0.96606 Eigenvalues --- 1.48221 1.48248 Angle between quadratic step and forces= 75.67 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000001 0.000000 0.000000 0.000002 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.08328 -0.00001 0.00000 -0.00007 -0.00006 1.08322 Y1 -0.56108 -0.00001 0.00000 0.00008 0.00008 -0.56100 Z1 0.98225 0.00003 0.00000 0.00010 0.00010 0.98235 X2 -1.08328 0.00001 0.00000 0.00007 0.00007 -1.08322 Y2 -0.56110 -0.00001 0.00000 0.00008 0.00008 -0.56102 Z2 -0.98224 -0.00003 0.00000 -0.00010 -0.00010 -0.98234 X3 -3.65615 -0.00001 0.00000 0.00006 0.00006 -3.65609 Y3 -0.63774 0.00002 0.00000 0.00000 0.00000 -0.63774 Z3 0.22334 0.00002 0.00000 -0.00004 -0.00004 0.22330 X4 -5.43211 0.00001 0.00000 0.00000 0.00000 -5.43212 Y4 1.13258 -0.00001 0.00000 -0.00007 -0.00007 1.13251 Z4 -0.02517 0.00002 0.00000 0.00009 0.00010 -0.02507 X5 5.43212 -0.00001 0.00000 0.00000 0.00000 5.43212 Y5 1.13257 -0.00001 0.00000 -0.00007 -0.00007 1.13251 Z5 0.02516 -0.00002 0.00000 -0.00010 -0.00011 0.02506 X6 3.65615 0.00001 0.00000 -0.00006 -0.00006 3.65609 Y6 -0.63774 0.00002 0.00000 -0.00001 -0.00001 -0.63774 Z6 -0.22333 -0.00002 0.00000 0.00005 0.00004 -0.22329 X7 0.91498 0.00000 0.00000 -0.00009 -0.00008 0.91489 Y7 1.11343 0.00000 0.00000 0.00018 0.00019 1.11362 Z7 2.19234 -0.00001 0.00000 -0.00008 -0.00008 2.19226 X8 -0.91498 0.00000 0.00000 0.00009 0.00009 -0.91489 Y8 1.11339 0.00000 0.00000 0.00020 0.00020 1.11358 Z8 -2.19237 0.00001 0.00000 0.00009 0.00009 -2.19228 X9 -4.04308 0.00001 0.00000 0.00023 0.00023 -4.04285 Y9 -2.28409 -0.00001 0.00000 -0.00019 -0.00019 -2.28429 Z9 1.40581 0.00000 0.00000 -0.00022 -0.00022 1.40559 X10 -7.25674 0.00000 0.00000 -0.00004 -0.00003 -7.25678 Y10 0.97597 0.00000 0.00000 -0.00008 -0.00008 0.97589 Z10 0.90457 0.00000 0.00000 0.00004 0.00005 0.90462 X11 7.25675 0.00000 0.00000 0.00003 0.00003 7.25678 Y11 0.97595 0.00000 0.00000 -0.00008 -0.00008 0.97587 Z11 -0.90457 0.00000 0.00000 -0.00005 -0.00006 -0.90463 X12 4.04307 -0.00001 0.00000 -0.00023 -0.00023 4.04284 Y12 -2.28411 -0.00001 0.00000 -0.00020 -0.00020 -2.28431 Z12 -1.40578 0.00000 0.00000 0.00023 0.00022 -1.40556 X13 5.13101 0.00000 0.00000 0.00010 0.00010 5.13111 Y13 2.80835 0.00000 0.00000 -0.00004 -0.00004 2.80831 Z13 1.17915 0.00000 0.00000 -0.00008 -0.00009 1.17906 X14 -5.13100 0.00000 0.00000 -0.00011 -0.00011 -5.13111 Y14 2.80834 0.00000 0.00000 -0.00005 -0.00005 2.80829 Z14 -1.17918 0.00000 0.00000 0.00007 0.00008 -1.17910 X15 -0.84915 0.00000 0.00000 0.00020 0.00019 -0.84896 Y15 -2.21614 0.00000 0.00000 0.00012 0.00012 -2.21601 Z15 -2.22128 0.00000 0.00000 -0.00011 -0.00011 -2.22138 X16 0.84915 0.00000 0.00000 -0.00020 -0.00019 0.84896 Y16 -2.21609 0.00000 0.00000 0.00011 0.00011 -2.21598 Z16 2.22132 0.00000 0.00000 0.00010 0.00010 2.22142 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000234 0.001800 YES RMS Displacement 0.000117 0.001200 YES Predicted change in Energy=-8.118802D-09 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-LAP65|Freq|RB3LYP|6-31G(d)|C6H10|SL2010|26-Nov-2012|0||# freq b3lyp/6-31g(d) geom=connectivity||Title Card Required||0,1|C,0.5 73248,-0.296909,0.519784|C,-0.573249,-0.296921,-0.519781|C,-1.934752,- 0.337476,0.118184|C,-2.874551,0.599334,-0.013322|C,2.874553,0.599332,0 .013316|C,1.934751,-0.337476,-0.11818|H,0.484185,0.589204,1.160136|H,- 0.484188,0.589178,-1.160153|H,-2.139506,-1.208691,0.743922|H,-3.840102 ,0.516461,0.478676|H,3.840105,0.516449,-0.478678|H,2.139503,-1.2087,-0 .743907|H,2.715211,1.486116,0.623979|H,-2.715207,1.48611,-0.623996|H,- 0.449352,-1.17273,-1.175449|H,0.449352,-1.172704,1.17547||Version=EM64 W-G09RevC.01|State=1-A|HF=-234.6117906|RMSD=6.086e-009|RMSF=1.080e-005 |ZeroPoint=0.1424925|Thermal=0.1498241|Dipole=0.,-0.1027388,0.0000017| DipoleDeriv=0.0220376,0.00111,0.021489,-0.043238,0.1472163,-0.0346344, 0.1042722,-0.0966078,0.1377714,0.0220367,-0.0011095,0.0214889,0.043238 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File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 26 16:25:16 2012.