Entering Gaussian System, Link 0=/Applications/gaussian09/g09/g09 Initial command: /Applications/gaussian09/g09/l1.exe "/Users/lx1311/Desktop/Phy Com Lab/Gau-282.inp" -scrdir="/Users/lx1311/Desktop/Phy Com Lab/" Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = /Applications/gaussian09/g09/l1.exe PID= 306. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. 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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 D.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, 2013. ****************************************** Gaussian 09: EM64M-G09RevD.01 24-Apr-2013 26-Nov-2013 ****************************************** %chk=Gauch 5 6-31gfreq.chk ----------------------------------------------------- # freq b3lyp/6-31g(d) geom=connectivity int=ultrafine ----------------------------------------------------- 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=-5,75=-5,140=1/1,2,3; 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; ------- Ant opt ------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.03866 -1.02909 0.21264 C 1.83358 0.14116 -0.39418 C 0.67325 1.0873 -0.19989 C -0.50914 0.57737 0.64856 C -1.33988 -0.4744 -0.03944 C -2.64846 -0.37241 -0.27614 H 1.3406 -1.44676 0.93348 H 2.92745 -1.62033 0.00963 H 2.58489 0.49151 -1.10407 H 1.06476 2.01012 0.2562 H 0.29754 1.39311 -1.18723 H -1.1513 1.42874 0.9054 H -0.12018 0.1871 1.6007 H -0.80994 -1.36681 -0.37133 H -3.21949 0.50238 0.03048 H -3.20243 -1.1586 -0.78254 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 2.038663 -1.029095 0.212638 2 6 0 1.833576 0.141158 -0.394176 3 6 0 0.673253 1.087297 -0.199893 4 6 0 -0.509141 0.577371 0.648557 5 6 0 -1.339880 -0.474405 -0.039443 6 6 0 -2.648456 -0.372405 -0.276136 7 1 0 1.340599 -1.446757 0.933485 8 1 0 2.927449 -1.620334 0.009631 9 1 0 2.584893 0.491510 -1.104075 10 1 0 1.064761 2.010121 0.256199 11 1 0 0.297540 1.393111 -1.187228 12 1 0 -1.151303 1.428742 0.905398 13 1 0 -0.120185 0.187096 1.600702 14 1 0 -0.809936 -1.366808 -0.371333 15 1 0 -3.219486 0.502385 0.030478 16 1 0 -3.202426 -1.158599 -0.782540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334082 0.000000 3 C 2.552183 1.509727 0.000000 4 C 3.043364 2.601134 1.542059 0.000000 5 C 3.433042 3.252012 2.552913 1.506554 0.000000 6 C 4.758069 4.512903 3.629090 2.516704 1.333715 7 H 1.086902 2.127718 2.855053 2.756776 3.012810 8 H 1.086608 2.112456 3.529386 4.128957 4.418785 9 H 2.084307 1.091412 2.197015 3.556984 4.179746 10 H 3.191741 2.122990 1.101318 2.164227 3.470240 11 H 3.295180 2.134415 1.099778 2.164780 2.736086 12 H 4.086167 3.500895 2.160384 1.096892 2.133133 13 H 2.840152 2.792638 2.163804 1.100083 2.148329 14 H 2.927386 3.043459 2.872608 2.215962 1.089668 15 H 5.479666 5.083724 3.943173 2.780938 2.119416 16 H 5.336306 5.215508 4.517125 3.509333 2.118819 6 7 8 9 10 6 C 0.000000 7 H 4.304645 0.000000 8 H 5.720988 1.844378 0.000000 9 H 5.368405 3.075191 2.411963 0.000000 10 H 4.443848 3.533385 4.087860 2.543094 0.000000 11 H 3.553312 3.694624 4.174894 2.460038 1.747230 12 H 2.623284 3.805110 5.170636 4.344600 2.381260 13 H 3.198080 2.290970 3.884119 3.837438 2.556404 14 H 2.092380 2.516692 3.765296 3.938924 3.913046 15 H 1.088735 5.040729 6.503166 5.914232 4.547415 16 H 1.086936 4.864859 6.198073 6.026551 5.415593 11 12 13 14 15 11 H 0.000000 12 H 2.545486 0.000000 13 H 3.066190 1.757367 0.000000 14 H 3.083722 3.092196 2.603709 0.000000 15 H 3.826966 2.429198 3.488650 3.075917 0.000000 16 H 4.350260 3.708177 4.122008 2.436484 1.849366 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 2.038663 -1.029095 0.212638 2 6 0 1.833576 0.141158 -0.394176 3 6 0 0.673253 1.087297 -0.199893 4 6 0 -0.509141 0.577371 0.648557 5 6 0 -1.339880 -0.474405 -0.039443 6 6 0 -2.648456 -0.372405 -0.276136 7 1 0 1.340599 -1.446757 0.933485 8 1 0 2.927449 -1.620334 0.009631 9 1 0 2.584893 0.491510 -1.104075 10 1 0 1.064761 2.010120 0.256199 11 1 0 0.297540 1.393111 -1.187228 12 1 0 -1.151303 1.428742 0.905398 13 1 0 -0.120185 0.187096 1.600702 14 1 0 -0.809936 -1.366808 -0.371333 15 1 0 -3.219486 0.502385 0.030478 16 1 0 -3.202426 -1.158599 -0.782540 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3537892 1.9265438 1.6970614 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.5943412459 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.68D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629291. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.609116262 A.U. after 13 cycles NFock= 13 Conv=0.70D-08 -V/T= 2.0103 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 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=19575888. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 5.89D+01 3.90D+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= 5.99D+00 6.27D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 3.50D-02 2.99D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 4.82D-05 1.25D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 2.94D-08 3.03D-05. 19 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 1.47D-11 6.53D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 8.03D-15 9.39D-09. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 262 with 51 vectors. Isotropic polarizability for W= 0.000000 61.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 -- -10.18956 -10.18900 -10.18619 -10.18337 -10.17538 Alpha occ. eigenvalues -- -10.17349 -0.80924 -0.76340 -0.70852 -0.64003 Alpha occ. eigenvalues -- -0.55662 -0.53363 -0.48041 -0.45030 -0.43429 Alpha occ. eigenvalues -- -0.42407 -0.39236 -0.37199 -0.35430 -0.33728 Alpha occ. eigenvalues -- -0.32792 -0.25382 -0.24772 Alpha virt. eigenvalues -- 0.02380 0.02679 0.10229 0.11768 0.13462 Alpha virt. eigenvalues -- 0.14144 0.15382 0.16998 0.18403 0.19469 Alpha virt. eigenvalues -- 0.19838 0.21814 0.22622 0.30035 0.30148 Alpha virt. eigenvalues -- 0.36871 0.39055 0.48379 0.50670 0.53134 Alpha virt. eigenvalues -- 0.56044 0.56215 0.59018 0.60611 0.63607 Alpha virt. eigenvalues -- 0.65300 0.65896 0.67464 0.68682 0.69725 Alpha virt. eigenvalues -- 0.72000 0.77152 0.83186 0.85180 0.86048 Alpha virt. eigenvalues -- 0.86476 0.88242 0.90872 0.91628 0.93629 Alpha virt. eigenvalues -- 0.94459 0.96578 0.97442 1.00623 1.09106 Alpha virt. eigenvalues -- 1.11522 1.13936 1.23824 1.25548 1.38178 Alpha virt. eigenvalues -- 1.41150 1.46496 1.51991 1.56541 1.66729 Alpha virt. eigenvalues -- 1.69857 1.71550 1.79635 1.83292 1.86068 Alpha virt. eigenvalues -- 1.91390 1.96807 1.97628 1.98609 2.07060 Alpha virt. eigenvalues -- 2.12687 2.15389 2.19205 2.22809 2.30631 Alpha virt. eigenvalues -- 2.32561 2.37733 2.41940 2.46023 2.49964 Alpha virt. eigenvalues -- 2.55043 2.58442 2.78950 2.79908 2.89133 Alpha virt. eigenvalues -- 2.90922 4.10524 4.12297 4.19808 4.27696 Alpha virt. eigenvalues -- 4.41472 4.53156 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.008059 0.693191 -0.046620 -0.006784 -0.001623 0.000166 2 C 0.693191 4.775990 0.390370 -0.041089 -0.002932 0.000210 3 C -0.046620 0.390370 5.057983 0.359083 -0.044358 -0.001664 4 C -0.006784 -0.041089 0.359083 5.032572 0.400699 -0.034773 5 C -0.001623 -0.002932 -0.044358 0.400699 4.773352 0.682702 6 C 0.000166 0.000210 -0.001664 -0.034773 0.682702 5.012921 7 H 0.368368 -0.034787 -0.013343 0.004974 -0.000115 0.000018 8 H 0.366038 -0.023896 0.005574 -0.000027 0.000045 0.000000 9 H -0.047998 0.366043 -0.051683 0.004296 -0.000022 -0.000002 10 H -0.001030 -0.035452 0.358360 -0.030697 0.005041 0.000002 11 H 0.002176 -0.035211 0.360463 -0.038468 -0.002711 0.001417 12 H 0.000183 0.004342 -0.030476 0.365993 -0.040091 -0.006581 13 H 0.003225 -0.006541 -0.043700 0.366035 -0.038230 -0.000151 14 H 0.003185 0.004416 -0.002436 -0.058534 0.368333 -0.044447 15 H -0.000002 0.000003 0.000224 -0.012493 -0.034972 0.367512 16 H 0.000002 0.000002 -0.000127 0.005080 -0.025842 0.366162 7 8 9 10 11 12 1 C 0.368368 0.366038 -0.047998 -0.001030 0.002176 0.000183 2 C -0.034787 -0.023896 0.366043 -0.035452 -0.035211 0.004342 3 C -0.013343 0.005574 -0.051683 0.358360 0.360463 -0.030476 4 C 0.004974 -0.000027 0.004296 -0.030697 -0.038468 0.365993 5 C -0.000115 0.000045 -0.000022 0.005041 -0.002711 -0.040091 6 C 0.000018 0.000000 -0.000002 0.000002 0.001417 -0.006581 7 H 0.571450 -0.044223 0.006123 0.000155 0.000119 -0.000109 8 H -0.044223 0.568207 -0.009174 -0.000163 -0.000145 -0.000002 9 H 0.006123 -0.009174 0.610273 -0.000088 -0.002679 -0.000142 10 H 0.000155 -0.000163 -0.000088 0.599891 -0.038064 -0.004674 11 H 0.000119 -0.000145 -0.002679 -0.038064 0.598031 -0.001581 12 H -0.000109 -0.000002 -0.000142 -0.004674 -0.001581 0.596793 13 H 0.002621 -0.000053 0.000035 -0.002307 0.006163 -0.034658 14 H 0.001089 -0.000018 -0.000051 0.000048 -0.000387 0.005274 15 H 0.000001 0.000000 0.000000 -0.000019 0.000075 0.007361 16 H -0.000002 0.000000 0.000000 0.000003 -0.000051 0.000065 13 14 15 16 1 C 0.003225 0.003185 -0.000002 0.000002 2 C -0.006541 0.004416 0.000003 0.000002 3 C -0.043700 -0.002436 0.000224 -0.000127 4 C 0.366035 -0.058534 -0.012493 0.005080 5 C -0.038230 0.368333 -0.034972 -0.025842 6 C -0.000151 -0.044447 0.367512 0.366162 7 H 0.002621 0.001089 0.000001 -0.000002 8 H -0.000053 -0.000018 0.000000 0.000000 9 H 0.000035 -0.000051 0.000000 0.000000 10 H -0.002307 0.000048 -0.000019 0.000003 11 H 0.006163 -0.000387 0.000075 -0.000051 12 H -0.034658 0.005274 0.007361 0.000065 13 H 0.600508 -0.002136 0.000174 -0.000208 14 H -0.002136 0.593558 0.005935 -0.007882 15 H 0.000174 0.005935 0.578161 -0.044120 16 H -0.000208 -0.007882 -0.044120 0.569593 Mulliken charges: 1 1 C -0.340535 2 C -0.054660 3 C -0.297650 4 C -0.315866 5 C -0.039275 6 C -0.343494 7 H 0.137660 8 H 0.137837 9 H 0.125071 10 H 0.148994 11 H 0.150851 12 H 0.138303 13 H 0.149223 14 H 0.134054 15 H 0.132162 16 H 0.137324 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.065038 2 C 0.070411 3 C 0.002195 4 C -0.028340 5 C 0.094779 6 C -0.074008 APT charges: 1 1 C -0.122490 2 C 0.086528 3 C 0.119763 4 C 0.088976 5 C 0.042965 6 C -0.088395 7 H 0.028669 8 H 0.015800 9 H -0.024551 10 H -0.064828 11 H -0.038973 12 H -0.042439 13 H -0.038526 14 H 0.010153 15 H 0.013723 16 H 0.013624 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.078021 2 C 0.061977 3 C 0.015963 4 C 0.008011 5 C 0.053118 6 C -0.061048 Electronic spatial extent (au): = 761.3090 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2385 Y= 0.4140 Z= -0.0133 Tot= 0.4779 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.9529 YY= -36.7321 ZZ= -39.1321 XY= -0.4371 XZ= -0.6072 YZ= -0.0044 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0138 YY= 1.2070 ZZ= -1.1931 XY= -0.4371 XZ= -0.6072 YZ= -0.0044 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.0994 YYY= 0.5466 ZZZ= 0.6256 XYY= 0.8125 XXY= -0.5480 XXZ= -5.5697 XZZ= 1.5101 YZZ= 0.8280 YYZ= 0.2190 XYZ= -3.4766 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -724.7240 YYYY= -201.4330 ZZZZ= -97.9639 XXXY= -9.5904 XXXZ= -5.8475 YYYX= -0.6934 YYYZ= 1.6675 ZZZX= -2.1568 ZZZY= -1.7239 XXYY= -149.1427 XXZZ= -146.9058 YYZZ= -49.7895 XXYZ= 5.3715 YYXZ= 3.1884 ZZXY= 1.8087 N-N= 2.175943412459D+02 E-N=-9.771702355068D+02 KE= 2.322160401523D+02 Exact polarizability: 77.900 -4.617 62.075 1.753 -2.492 44.177 Approx polarizability: 100.642 -8.677 92.236 4.852 -8.495 64.750 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 --- -11.5182 -0.0008 -0.0001 0.0004 3.2900 6.9299 Low frequencies --- 84.8955 114.6783 144.0334 Diagonal vibrational polarizability: 2.3101542 1.4908086 3.1180282 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 -- 84.8928 114.6758 144.0327 Red. masses -- 2.2586 2.9856 1.7132 Frc consts -- 0.0096 0.0231 0.0209 IR Inten -- 0.0551 0.1017 0.3264 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 -0.03 0.24 0.10 0.11 0.01 0.03 0.09 2 6 -0.07 -0.02 -0.08 0.04 0.00 -0.02 -0.11 -0.09 -0.12 3 6 -0.06 -0.02 0.01 -0.04 -0.10 -0.04 0.02 0.03 0.07 4 6 0.00 -0.02 0.10 0.01 -0.16 0.00 0.00 0.02 0.03 5 6 0.00 -0.07 0.18 -0.12 -0.01 -0.07 0.05 0.05 -0.08 6 6 0.08 0.09 -0.18 -0.13 0.16 0.02 0.03 -0.04 -0.01 7 1 0.14 0.07 0.10 0.33 0.10 0.20 0.21 0.24 0.40 8 1 0.02 0.03 -0.10 0.30 0.19 0.12 -0.10 -0.07 -0.06 9 1 -0.17 -0.05 -0.20 -0.04 0.01 -0.11 -0.31 -0.30 -0.43 10 1 -0.03 -0.02 -0.02 -0.11 -0.05 -0.09 0.15 -0.08 0.21 11 1 -0.14 -0.03 0.04 -0.09 -0.17 -0.05 0.01 0.23 0.14 12 1 -0.01 -0.01 0.07 0.08 -0.16 0.17 -0.01 0.00 0.06 13 1 0.05 0.05 0.11 0.06 -0.30 -0.08 -0.04 -0.04 0.02 14 1 -0.05 -0.23 0.52 -0.22 -0.02 -0.20 0.12 0.14 -0.22 15 1 0.14 0.25 -0.53 -0.01 0.18 0.17 -0.04 -0.14 0.14 16 1 0.09 0.06 -0.14 -0.24 0.28 -0.04 0.08 -0.02 -0.09 4 5 6 A A A Frequencies -- 247.1636 316.0833 427.4913 Red. masses -- 2.3381 1.9505 2.1702 Frc consts -- 0.0842 0.1148 0.2337 IR Inten -- 0.3871 0.7211 0.8319 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 -0.05 -0.07 -0.09 0.06 0.03 -0.05 0.04 0.02 2 6 0.05 -0.04 0.00 0.04 0.04 -0.04 0.10 0.02 -0.07 3 6 0.08 -0.01 0.10 0.09 0.07 0.05 0.09 0.01 -0.02 4 6 -0.11 0.12 -0.07 0.03 -0.09 -0.13 0.10 -0.03 0.06 5 6 -0.10 0.03 0.03 -0.02 -0.14 -0.01 -0.12 0.10 0.07 6 6 -0.11 -0.06 -0.01 -0.02 0.04 0.05 -0.13 -0.10 -0.07 7 1 0.29 -0.12 0.00 -0.14 0.22 0.07 -0.17 0.20 -0.01 8 1 0.20 0.01 -0.20 -0.17 -0.07 0.08 -0.12 -0.10 0.15 9 1 -0.03 0.01 -0.05 0.04 -0.05 -0.08 0.13 -0.03 -0.05 10 1 0.14 -0.12 0.27 0.07 -0.07 0.34 0.09 -0.01 0.02 11 1 0.21 0.19 0.11 0.18 0.35 0.10 0.04 0.06 0.02 12 1 -0.09 0.20 -0.30 -0.02 -0.13 -0.15 0.27 0.01 0.36 13 1 -0.30 0.23 0.06 -0.01 -0.06 -0.10 0.22 -0.27 -0.09 14 1 -0.09 -0.04 0.24 -0.17 -0.32 0.21 -0.13 0.07 0.12 15 1 -0.15 -0.01 -0.22 0.20 0.25 -0.13 -0.39 -0.21 -0.25 16 1 -0.07 -0.20 0.16 -0.24 0.04 0.30 0.14 -0.29 -0.08 7 8 9 A A A Frequencies -- 547.4853 558.5205 671.0401 Red. masses -- 1.7093 1.2415 1.6729 Frc consts -- 0.3019 0.2282 0.4438 IR Inten -- 1.1987 7.8860 6.2097 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.06 -0.02 -0.01 -0.02 -0.03 0.01 -0.03 0.01 2 6 0.14 0.04 -0.09 0.06 0.06 0.10 -0.01 0.00 0.04 3 6 0.03 -0.12 0.05 0.02 0.03 0.02 0.03 0.11 -0.07 4 6 -0.07 0.00 0.06 0.01 -0.01 0.00 0.03 0.01 -0.04 5 6 -0.01 -0.04 0.04 -0.01 -0.01 -0.02 -0.06 -0.11 0.14 6 6 0.00 0.02 -0.01 -0.02 -0.01 0.00 -0.04 0.00 -0.03 7 1 -0.21 0.35 -0.03 0.21 0.17 0.30 0.12 -0.12 0.06 8 1 -0.16 -0.19 0.15 -0.29 -0.29 -0.48 0.01 0.02 -0.14 9 1 0.09 0.06 -0.13 -0.17 -0.18 -0.26 0.01 -0.11 0.01 10 1 -0.04 -0.06 -0.02 -0.19 0.24 -0.24 0.03 0.02 0.11 11 1 -0.06 -0.17 0.07 0.01 -0.33 -0.10 0.17 0.24 -0.08 12 1 -0.09 0.11 -0.35 -0.01 -0.03 0.01 -0.02 -0.03 -0.04 13 1 -0.30 0.28 0.27 -0.03 -0.03 0.00 0.23 0.20 -0.05 14 1 0.05 0.08 -0.20 -0.03 -0.04 0.03 -0.02 0.06 -0.26 15 1 0.00 -0.08 0.24 0.00 0.02 -0.04 -0.10 -0.17 0.35 16 1 0.02 0.18 -0.28 -0.04 -0.03 0.06 0.06 0.29 -0.59 10 11 12 A A A Frequencies -- 826.5374 851.6208 933.4177 Red. masses -- 2.4038 1.9339 1.3426 Frc consts -- 0.9676 0.8264 0.6892 IR Inten -- 1.8361 2.6691 36.0236 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.09 0.01 -0.02 0.02 0.01 0.08 0.08 0.12 2 6 0.13 -0.07 -0.08 -0.09 -0.02 -0.04 -0.03 -0.02 -0.04 3 6 -0.03 0.19 -0.04 0.12 0.09 0.05 0.00 -0.01 -0.01 4 6 -0.16 0.07 0.11 0.12 0.02 0.11 0.00 0.01 0.01 5 6 0.00 -0.06 -0.04 -0.03 -0.08 -0.08 0.00 -0.01 -0.01 6 6 -0.01 -0.03 -0.01 -0.08 -0.03 -0.03 0.00 -0.01 -0.01 7 1 -0.12 0.10 -0.05 0.03 -0.19 -0.06 -0.32 -0.32 -0.49 8 1 0.02 -0.26 0.29 0.17 0.29 0.07 -0.34 -0.32 -0.54 9 1 0.20 -0.10 -0.03 0.04 -0.03 0.09 0.02 0.02 0.03 10 1 0.04 0.21 -0.15 0.22 0.27 -0.41 0.05 -0.03 -0.01 11 1 -0.08 0.08 -0.05 -0.18 -0.29 0.04 0.00 0.01 0.00 12 1 -0.26 -0.12 0.47 0.01 0.05 -0.25 0.01 0.02 0.01 13 1 0.04 -0.17 -0.07 -0.17 0.21 0.30 0.01 0.01 0.01 14 1 0.14 -0.01 0.06 -0.14 -0.16 -0.08 0.01 0.00 -0.01 15 1 0.27 0.13 0.05 0.02 0.03 0.00 0.04 0.02 0.00 16 1 -0.30 0.12 0.07 -0.24 0.02 0.04 -0.06 0.01 0.02 13 14 15 A A A Frequencies -- 939.0342 947.4055 1015.8546 Red. masses -- 1.3489 1.5586 1.7623 Frc consts -- 0.7008 0.8242 1.0715 IR Inten -- 36.9955 2.7625 1.3643 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 -0.04 0.05 -0.03 0.06 -0.06 -0.01 2 6 -0.01 0.00 0.00 -0.04 0.04 0.04 0.02 0.00 0.04 3 6 0.01 -0.02 0.01 0.06 -0.12 -0.01 -0.15 -0.01 -0.01 4 6 0.00 0.02 0.00 -0.02 0.10 0.02 0.16 0.06 0.04 5 6 0.01 0.02 -0.05 -0.02 -0.04 0.00 -0.01 -0.03 -0.04 6 6 -0.03 -0.08 0.14 -0.02 -0.06 -0.07 -0.06 -0.04 -0.03 7 1 0.00 0.01 0.00 0.07 0.06 0.08 -0.05 0.24 0.07 8 1 0.00 0.03 -0.01 -0.01 0.14 -0.09 -0.10 -0.33 0.12 9 1 -0.02 0.02 0.00 -0.09 0.10 0.01 -0.06 0.16 0.02 10 1 0.03 -0.01 -0.02 0.20 -0.18 -0.01 -0.12 -0.13 0.22 11 1 0.04 -0.03 -0.01 0.24 -0.04 -0.05 -0.21 0.25 0.09 12 1 0.03 0.02 0.05 0.20 0.17 0.31 0.17 0.13 -0.15 13 1 0.00 -0.04 -0.03 0.15 -0.13 -0.15 0.27 0.37 0.12 14 1 0.03 0.00 0.03 0.26 0.09 0.09 0.01 0.05 -0.24 15 1 0.18 0.31 -0.57 0.35 0.07 0.26 0.12 0.13 -0.17 16 1 0.08 0.33 -0.62 -0.46 0.16 0.08 -0.27 0.00 0.14 16 17 18 A A A Frequencies -- 1024.0960 1040.7294 1047.4672 Red. masses -- 1.6393 1.1045 1.1678 Frc consts -- 1.0130 0.7048 0.7549 IR Inten -- 0.9220 12.0992 7.2117 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.02 -0.02 -0.01 0.01 0.00 0.01 0.01 0.00 2 6 -0.06 -0.03 -0.01 0.02 0.02 0.03 -0.06 -0.04 -0.05 3 6 -0.01 0.02 0.15 0.02 -0.01 0.01 0.03 0.00 0.02 4 6 0.04 0.05 -0.13 -0.02 0.00 -0.01 -0.02 0.00 -0.03 5 6 -0.01 -0.02 0.03 -0.01 -0.03 0.07 -0.01 -0.03 0.05 6 6 0.00 0.01 -0.01 0.00 0.01 0.00 0.01 0.02 0.00 7 1 -0.29 0.21 -0.23 -0.13 -0.14 -0.21 0.15 0.25 0.27 8 1 0.01 -0.24 0.38 0.11 0.14 0.14 -0.13 -0.15 -0.15 9 1 -0.30 0.23 -0.12 -0.22 -0.21 -0.33 0.26 0.38 0.48 10 1 -0.09 0.21 -0.18 -0.02 0.03 -0.02 0.11 0.04 -0.12 11 1 0.03 -0.36 0.01 0.10 -0.06 -0.03 0.05 -0.10 -0.02 12 1 0.07 -0.01 0.11 -0.05 -0.04 0.05 -0.07 -0.07 0.08 13 1 0.12 -0.12 -0.23 0.02 0.01 -0.01 0.00 -0.05 -0.05 14 1 -0.04 -0.07 0.11 0.11 0.28 -0.57 0.05 0.17 -0.39 15 1 -0.05 -0.09 0.17 0.04 0.15 -0.34 -0.03 0.07 -0.22 16 1 0.05 0.07 -0.15 -0.01 -0.13 0.24 0.07 -0.10 0.13 19 20 21 A A A Frequencies -- 1090.9420 1169.5615 1222.1485 Red. masses -- 1.4419 1.9743 1.1778 Frc consts -- 1.0111 1.5911 1.0365 IR Inten -- 5.5922 2.0061 1.5071 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 -0.04 -0.07 0.02 0.03 0.01 -0.01 0.00 2 6 -0.05 0.02 0.07 0.10 -0.01 -0.07 0.02 0.03 0.05 3 6 0.04 -0.03 -0.07 -0.06 -0.07 0.10 -0.02 0.00 -0.03 4 6 -0.03 0.02 0.09 0.00 0.16 -0.02 0.02 0.05 -0.04 5 6 0.02 -0.05 -0.07 0.01 -0.12 -0.07 -0.01 -0.06 0.02 6 6 0.00 0.05 0.03 0.00 0.06 0.03 0.02 0.02 0.01 7 1 -0.13 0.23 -0.07 0.15 -0.25 0.08 0.00 0.01 0.01 8 1 -0.04 -0.14 0.11 0.04 0.26 -0.19 -0.03 -0.06 -0.02 9 1 -0.27 0.17 -0.09 0.20 -0.14 -0.02 -0.06 -0.02 -0.06 10 1 0.39 -0.18 -0.07 -0.13 -0.01 0.04 0.46 -0.13 -0.18 11 1 0.35 0.08 -0.15 -0.10 -0.11 0.10 -0.51 0.19 0.22 12 1 -0.25 -0.15 0.11 -0.04 0.03 0.30 0.16 0.13 0.05 13 1 0.16 0.16 0.07 0.42 0.15 -0.19 -0.38 -0.37 -0.05 14 1 -0.26 -0.24 -0.01 -0.25 -0.25 -0.12 -0.03 -0.03 -0.09 15 1 -0.25 -0.08 -0.07 -0.27 -0.09 -0.07 -0.07 -0.03 0.00 16 1 0.22 -0.10 0.02 0.22 -0.08 -0.01 0.12 -0.02 -0.04 22 23 24 A A A Frequencies -- 1288.7351 1334.4394 1346.9176 Red. masses -- 1.2784 1.2267 1.2464 Frc consts -- 1.2510 1.2871 1.3323 IR Inten -- 1.0170 0.5606 1.7430 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.02 0.00 0.00 0.00 -0.05 -0.07 0.07 2 6 -0.06 -0.01 0.00 0.01 0.01 0.00 0.06 0.02 -0.06 3 6 0.03 0.02 -0.04 0.00 0.01 0.02 0.01 0.02 -0.02 4 6 -0.04 0.01 0.06 -0.01 -0.05 -0.01 0.01 0.00 0.02 5 6 -0.01 -0.09 -0.04 0.03 -0.06 -0.03 0.00 -0.01 0.00 6 6 0.01 0.04 0.02 -0.08 0.07 0.02 0.00 0.01 0.00 7 1 -0.05 0.09 -0.04 0.01 -0.05 0.00 0.17 -0.37 0.12 8 1 0.00 -0.07 0.07 -0.01 -0.02 0.02 -0.01 -0.02 0.03 9 1 0.07 -0.12 0.08 -0.02 0.02 -0.02 -0.39 0.73 -0.20 10 1 -0.42 0.11 0.17 0.16 -0.01 -0.08 -0.10 0.05 0.01 11 1 0.19 0.02 -0.10 -0.08 -0.01 0.04 0.14 0.06 -0.07 12 1 0.57 0.47 0.04 0.03 0.00 -0.07 0.08 0.07 -0.02 13 1 -0.17 -0.14 0.05 0.20 0.14 -0.02 -0.14 -0.09 0.04 14 1 0.06 -0.05 -0.04 0.76 0.24 0.30 0.00 -0.01 -0.01 15 1 -0.11 -0.02 -0.05 -0.36 -0.07 -0.12 -0.01 0.00 0.00 16 1 0.18 -0.08 0.02 0.00 0.01 0.01 0.02 -0.01 0.00 25 26 27 A A A Frequencies -- 1373.1684 1400.6490 1470.7411 Red. masses -- 1.3534 1.5486 1.1811 Frc consts -- 1.5036 1.7899 1.5052 IR Inten -- 4.8663 7.4254 0.2066 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 0.01 -0.02 0.00 0.01 0.02 -0.02 2 6 -0.01 -0.02 0.00 -0.05 0.01 0.03 -0.04 0.08 -0.02 3 6 -0.02 -0.03 -0.03 0.19 -0.05 -0.07 0.01 -0.03 0.01 4 6 0.12 0.10 0.01 -0.04 0.03 0.00 -0.02 0.01 0.02 5 6 0.04 -0.03 0.01 0.02 0.00 0.00 0.05 0.01 0.02 6 6 -0.04 0.02 0.00 -0.01 0.00 0.00 0.02 -0.01 0.00 7 1 -0.04 0.06 -0.02 -0.03 0.05 -0.01 0.30 -0.38 0.06 8 1 0.01 0.04 -0.03 0.00 -0.04 0.03 -0.17 -0.41 0.37 9 1 0.05 -0.06 0.04 -0.14 0.15 0.00 0.13 -0.18 0.03 10 1 -0.30 -0.02 0.19 -0.46 0.09 0.20 0.02 0.02 -0.09 11 1 0.22 0.01 -0.10 -0.64 0.11 0.29 0.08 0.05 0.01 12 1 -0.39 -0.31 0.10 -0.21 -0.13 0.11 -0.03 0.05 -0.20 13 1 -0.51 -0.31 0.10 0.19 0.09 -0.07 0.12 -0.18 -0.12 14 1 0.18 0.02 0.05 -0.02 -0.02 -0.01 -0.14 -0.06 -0.08 15 1 -0.25 -0.08 -0.07 -0.07 -0.02 -0.03 -0.24 -0.12 -0.12 16 1 -0.15 0.10 -0.02 -0.06 0.03 0.01 -0.30 0.18 0.03 28 29 30 A A A Frequencies -- 1479.6535 1503.3706 1518.6391 Red. masses -- 1.2124 1.0786 1.1048 Frc consts -- 1.5640 1.4363 1.5012 IR Inten -- 2.5398 5.9763 10.1834 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.01 0.00 0.01 -0.01 0.00 0.01 0.00 2 6 -0.03 0.05 -0.01 0.00 0.01 0.00 -0.01 0.03 -0.01 3 6 0.01 -0.04 0.00 0.01 0.07 -0.03 0.00 0.00 0.00 4 6 0.04 0.03 0.00 0.00 0.01 0.01 0.00 -0.04 -0.08 5 6 -0.08 -0.02 -0.03 -0.01 -0.01 0.00 0.02 0.01 0.00 6 6 -0.03 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 7 1 0.19 -0.24 0.03 0.08 -0.10 0.01 0.09 -0.13 0.01 8 1 -0.11 -0.26 0.24 -0.04 -0.08 0.08 -0.05 -0.11 0.10 9 1 0.08 -0.12 0.02 0.00 0.01 -0.01 0.03 -0.04 0.00 10 1 -0.08 0.04 -0.06 0.18 -0.33 0.57 0.05 -0.03 0.00 11 1 0.04 0.10 0.03 -0.19 -0.65 -0.15 -0.02 -0.04 0.00 12 1 -0.17 -0.15 0.07 -0.02 0.01 -0.04 0.20 -0.08 0.63 13 1 -0.05 0.05 0.05 0.01 -0.05 -0.02 -0.32 0.50 0.30 14 1 0.18 0.09 0.09 0.01 0.00 0.00 -0.05 -0.03 0.00 15 1 0.41 0.22 0.20 0.04 0.02 0.02 -0.10 -0.06 -0.04 16 1 0.49 -0.30 -0.05 0.05 -0.03 0.00 -0.12 0.08 0.01 31 32 33 A A A Frequencies -- 1730.9564 1732.6727 3010.9228 Red. masses -- 4.4067 4.3210 1.0651 Frc consts -- 7.7792 7.6430 5.6891 IR Inten -- 10.1876 7.8668 30.7823 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.13 -0.06 -0.06 0.29 -0.14 0.00 0.00 0.00 2 6 0.05 -0.15 0.06 0.11 -0.33 0.14 0.00 0.00 0.00 3 6 -0.01 0.02 -0.01 -0.01 0.04 -0.01 -0.02 -0.07 0.00 4 6 -0.05 -0.02 -0.02 0.02 0.00 0.01 0.00 0.01 0.01 5 6 0.36 0.02 0.09 -0.16 -0.01 -0.04 0.00 0.00 0.00 6 6 -0.33 0.02 -0.06 0.14 -0.01 0.03 0.00 0.00 0.00 7 1 0.17 -0.12 -0.04 0.39 -0.27 -0.09 0.01 0.00 -0.01 8 1 -0.13 -0.06 0.12 -0.29 -0.12 0.27 -0.01 0.00 0.00 9 1 -0.12 0.09 0.02 -0.29 0.22 0.05 -0.03 -0.02 0.03 10 1 -0.04 0.04 -0.04 -0.11 0.09 -0.03 0.32 0.74 0.39 11 1 -0.02 0.08 0.02 -0.10 0.14 0.05 -0.14 0.09 -0.36 12 1 0.15 0.11 0.04 -0.01 -0.01 -0.04 0.08 -0.11 -0.03 13 1 -0.07 -0.06 -0.02 0.02 0.04 0.02 -0.03 0.03 -0.07 14 1 -0.20 -0.26 -0.18 0.10 0.12 0.08 0.00 0.01 0.00 15 1 0.24 0.34 0.22 -0.11 -0.15 -0.10 0.00 0.00 0.00 16 1 0.18 -0.35 -0.14 -0.08 0.15 0.06 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 3023.3670 3045.0211 3075.5610 Red. masses -- 1.0683 1.0930 1.0966 Frc consts -- 5.7532 5.9709 6.1113 IR Inten -- 11.7715 40.9104 27.0505 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 -0.01 0.01 -0.03 -0.04 -0.01 -0.08 0.00 -0.01 0.01 4 6 0.01 -0.01 0.07 0.00 -0.01 -0.03 0.05 -0.07 0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.02 0.01 -0.01 0.02 0.01 -0.02 -0.01 -0.01 0.01 10 1 0.01 0.03 0.01 0.14 0.36 0.16 0.02 0.04 0.02 11 1 0.13 -0.10 0.33 0.28 -0.23 0.74 -0.04 0.03 -0.11 12 1 0.19 -0.24 -0.06 -0.12 0.17 0.04 -0.53 0.71 0.21 13 1 -0.32 0.32 -0.75 0.10 -0.11 0.25 -0.12 0.12 -0.32 14 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.04 -0.07 -0.02 15 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.01 -0.02 -0.01 16 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 37 38 39 A A A Frequencies -- 3137.7280 3150.3510 3163.5290 Red. masses -- 1.0847 1.0589 1.0878 Frc consts -- 6.2918 6.1922 6.4141 IR Inten -- 29.5562 15.9511 4.2539 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 2 6 -0.06 -0.03 0.05 0.00 0.00 0.00 0.00 0.00 -0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.01 -0.02 -0.01 -0.04 0.06 0.02 6 6 0.00 0.00 0.00 0.06 -0.01 0.01 0.02 -0.02 0.00 7 1 0.06 0.03 -0.06 -0.01 -0.01 0.01 0.18 0.10 -0.18 8 1 -0.17 0.11 0.04 0.01 0.00 0.00 -0.18 0.12 0.05 9 1 0.67 0.31 -0.63 0.01 0.00 -0.01 -0.04 -0.02 0.04 10 1 0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.02 0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.01 0.01 0.00 -0.02 0.04 0.01 0.03 -0.04 -0.01 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.02 14 1 0.00 0.00 0.00 -0.14 0.25 0.09 0.42 -0.71 -0.26 15 1 0.00 -0.01 0.00 -0.37 0.59 0.21 -0.16 0.26 0.09 16 1 0.00 0.01 0.00 -0.30 -0.45 -0.29 -0.03 -0.05 -0.03 40 41 42 A A A Frequencies -- 3167.0426 3231.5151 3239.3511 Red. masses -- 1.0675 1.1151 1.1156 Frc consts -- 6.3088 6.8611 6.8973 IR Inten -- 8.5630 23.0898 24.2510 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.03 0.00 0.00 0.00 -0.09 0.01 0.05 2 6 0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 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 0.02 -0.02 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 6 6 -0.01 0.01 0.00 0.01 0.09 0.04 0.00 0.00 0.00 7 1 0.44 0.25 -0.44 0.01 0.01 -0.01 0.44 0.26 -0.45 8 1 -0.51 0.33 0.13 0.02 -0.01 0.00 0.59 -0.39 -0.13 9 1 -0.12 -0.06 0.12 0.00 0.00 0.00 0.07 0.03 -0.06 10 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.01 0.02 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 13 1 -0.01 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 14 1 -0.16 0.27 0.10 0.07 -0.12 -0.05 -0.01 0.02 0.01 15 1 0.05 -0.08 -0.03 0.31 -0.47 -0.16 -0.01 0.01 0.00 16 1 0.00 0.01 0.00 -0.40 -0.57 -0.37 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 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 -- 245.41650 936.776621063.45077 X 0.99998 -0.00680 -0.00078 Y 0.00680 0.99998 -0.00063 Z 0.00079 0.00063 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.35293 0.09246 0.08145 Rotational constants (GHZ): 7.35379 1.92654 1.69706 Zero-point vibrational energy 374697.5 (Joules/Mol) 89.55485 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 122.14 164.99 207.23 355.61 454.77 (Kelvin) 615.06 787.71 803.59 965.48 1189.20 1225.29 1342.98 1351.06 1363.10 1461.59 1473.44 1497.38 1507.07 1569.62 1682.74 1758.40 1854.20 1919.96 1937.91 1975.68 2015.22 2116.07 2128.89 2163.01 2184.98 2490.46 2492.93 4332.04 4349.95 4381.10 4425.04 4514.49 4532.65 4551.61 4556.66 4649.42 4660.70 Zero-point correction= 0.142715 (Hartree/Particle) Thermal correction to Energy= 0.149883 Thermal correction to Enthalpy= 0.150827 Thermal correction to Gibbs Free Energy= 0.111598 Sum of electronic and zero-point Energies= -234.466402 Sum of electronic and thermal Energies= -234.459234 Sum of electronic and thermal Enthalpies= -234.458289 Sum of electronic and thermal Free Energies= -234.497518 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 94.053 25.348 82.564 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.994 Vibrational 92.275 19.386 16.441 Vibration 1 0.601 1.960 3.774 Vibration 2 0.608 1.937 3.188 Vibration 3 0.616 1.909 2.750 Vibration 4 0.661 1.767 1.751 Vibration 5 0.703 1.643 1.330 Vibration 6 0.789 1.410 0.867 Vibration 7 0.903 1.145 0.549 Vibration 8 0.914 1.121 0.527 Q Log10(Q) Ln(Q) Total Bot 0.466170D-51 -51.331456 -118.195044 Total V=0 0.205414D+15 14.312630 32.956048 Vib (Bot) 0.901098D-64 -64.045228 -147.469587 Vib (Bot) 1 0.242403D+01 0.384538 0.885432 Vib (Bot) 2 0.178420D+01 0.251443 0.578968 Vib (Bot) 3 0.141018D+01 0.149274 0.343715 Vib (Bot) 4 0.790702D+00 -0.101987 -0.234834 Vib (Bot) 5 0.596110D+00 -0.224673 -0.517329 Vib (Bot) 6 0.408381D+00 -0.388935 -0.895555 Vib (Bot) 7 0.287334D+00 -0.541613 -1.247110 Vib (Bot) 8 0.278676D+00 -0.554900 -1.277705 Vib (V=0) 0.397061D+02 1.598857 3.681505 Vib (V=0) 1 0.297506D+01 0.473496 1.090264 Vib (V=0) 2 0.235293D+01 0.371609 0.855662 Vib (V=0) 3 0.199619D+01 0.300203 0.691243 Vib (V=0) 4 0.143553D+01 0.157011 0.361532 Vib (V=0) 5 0.127804D+01 0.106545 0.245328 Vib (V=0) 6 0.114558D+01 0.059026 0.135912 Vib (V=0) 7 0.107668D+01 0.032087 0.073883 Vib (V=0) 8 0.107242D+01 0.030363 0.069914 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.177001D+06 5.247975 12.083909 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000026938 -0.000009959 0.000026824 2 6 -0.000115178 0.000018745 0.000028414 3 6 0.000082068 -0.000048764 -0.000015906 4 6 0.000033471 0.000042562 -0.000044588 5 6 -0.000030371 0.000057619 -0.000004268 6 6 0.000038593 -0.000008699 0.000002718 7 1 0.000086007 -0.000034299 -0.000008390 8 1 -0.000001678 0.000010606 -0.000011072 9 1 -0.000003272 0.000007087 -0.000002777 10 1 -0.000025270 -0.000006708 0.000013147 11 1 0.000018488 0.000011785 -0.000011089 12 1 0.000017405 -0.000008559 0.000003298 13 1 -0.000054104 0.000025912 0.000023665 14 1 -0.000003684 -0.000047565 -0.000018116 15 1 -0.000012394 -0.000008957 0.000011117 16 1 -0.000003142 -0.000000807 0.000007023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000115178 RMS 0.000033562 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 --- 0.00063 0.00128 0.00153 0.00536 0.00850 Eigenvalues --- 0.01344 0.01871 0.02479 0.03053 0.04684 Eigenvalues --- 0.04887 0.05102 0.05183 0.06022 0.06592 Eigenvalues --- 0.06918 0.07937 0.08599 0.09563 0.10859 Eigenvalues --- 0.11793 0.13629 0.15756 0.17487 0.18184 Eigenvalues --- 0.20333 0.21066 0.23038 0.32056 0.40692 Eigenvalues --- 0.49674 0.57445 0.65395 0.72418 0.74968 Eigenvalues --- 0.77738 0.81962 0.84476 0.95218 0.95867 Eigenvalues --- 1.47659 1.48090 Angle between quadratic step and forces= 74.62 degrees. Linear search not attempted -- first point. TrRot= -0.000060 0.000007 -0.000097 -0.000017 -0.000060 -0.000017 MatCor failed. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 3.85251 -0.00003 0.00000 0.00163 0.00148 3.85399 Y1 -1.94471 -0.00001 0.00000 -0.00068 -0.00080 -1.94551 Z1 0.40183 0.00003 0.00000 0.00163 0.00176 0.40359 X2 3.46496 -0.00012 0.00000 -0.00063 -0.00064 3.46432 Y2 0.26675 0.00002 0.00000 -0.00177 -0.00188 0.26487 Z2 -0.74488 0.00003 0.00000 0.00020 0.00031 -0.74457 X3 1.27226 0.00008 0.00000 0.00168 0.00172 1.27398 Y3 2.05469 -0.00005 0.00000 0.00035 0.00031 2.05501 Z3 -0.37774 -0.00002 0.00000 0.00118 0.00116 -0.37658 X4 -0.96214 0.00003 0.00000 -0.00126 -0.00136 -0.96350 Y4 1.09107 0.00004 0.00000 0.00191 0.00195 1.09302 Z4 1.22560 -0.00004 0.00000 -0.00241 -0.00256 1.22304 X5 -2.53201 -0.00003 0.00000 -0.00037 -0.00046 -2.53247 Y5 -0.89650 0.00006 0.00000 0.00212 0.00221 -0.89428 Z5 -0.07454 0.00000 0.00000 -0.00383 -0.00408 -0.07862 X6 -5.00486 0.00004 0.00000 -0.00171 -0.00177 -5.00662 Y6 -0.70374 -0.00001 0.00000 -0.00184 -0.00166 -0.70541 Z6 -0.52182 0.00000 0.00000 0.00214 0.00174 -0.52008 X7 2.53336 0.00009 0.00000 0.00561 0.00535 2.53871 Y7 -2.73398 -0.00003 0.00000 -0.00054 -0.00062 -2.73459 Z7 1.76403 -0.00001 0.00000 0.00543 0.00548 1.76951 X8 5.53208 0.00000 0.00000 0.00117 0.00101 5.53308 Y8 -3.06199 0.00001 0.00000 -0.00030 -0.00049 -3.06247 Z8 0.01820 -0.00001 0.00000 -0.00149 -0.00126 0.01694 X9 4.88474 0.00000 0.00000 -0.00258 -0.00248 4.88226 Y9 0.92882 0.00001 0.00000 -0.00387 -0.00403 0.92479 Z9 -2.08640 0.00000 0.00000 -0.00295 -0.00275 -2.08915 X10 2.01211 -0.00003 0.00000 0.00302 0.00306 2.01517 Y10 3.79858 -0.00001 0.00000 -0.00190 -0.00196 3.79662 Z10 0.48415 0.00001 0.00000 0.00458 0.00461 0.48875 X11 0.56227 0.00002 0.00000 0.00459 0.00475 0.56702 Y11 2.63260 0.00001 0.00000 0.00427 0.00426 2.63686 Z11 -2.24354 -0.00001 0.00000 0.00128 0.00122 -2.24232 X12 -2.17565 0.00002 0.00000 -0.00110 -0.00117 -2.17682 Y12 2.69993 -0.00001 0.00000 0.00268 0.00276 2.70269 Z12 1.71095 0.00000 0.00000 -0.00464 -0.00487 1.70609 X13 -0.22712 -0.00005 0.00000 -0.00533 -0.00556 -0.23267 Y13 0.35356 0.00003 0.00000 0.00224 0.00226 0.35581 Z13 3.02489 0.00002 0.00000 -0.00056 -0.00067 3.02422 X14 -1.53056 0.00000 0.00000 0.00116 0.00105 -1.52950 Y14 -2.58289 -0.00005 0.00000 0.00474 0.00480 -2.57809 Z14 -0.70172 -0.00002 0.00000 -0.00889 -0.00908 -0.71080 X15 -6.08395 -0.00001 0.00000 -0.00390 -0.00394 -6.08788 Y15 0.94937 -0.00001 0.00000 -0.00527 -0.00505 0.94432 Z15 0.05759 0.00001 0.00000 0.00787 0.00740 0.06500 X16 -6.05171 0.00000 0.00000 -0.00100 -0.00105 -6.05276 Y16 -2.18944 0.00000 0.00000 -0.00228 -0.00206 -2.19150 Z16 -1.47879 0.00001 0.00000 0.00204 0.00158 -1.47721 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 26 16:38:40 2013.