Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2616. 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. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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: EM64W-G09RevD.01 13-Apr-2013 28-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Part 1\app\Anti1 B3YLP\Anti_1_B3YLP _Freq.chk Default route: MaxDisk=10GB --------------------------------------- # 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=-5,140=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; ----------------- Anti_2_B3YLP_Freq ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.42272 0.64821 -0.29551 C -0.42272 -0.64821 -0.29551 H 1.06846 0.66177 0.59108 H 1.09028 0.62873 -1.17085 H -1.09028 -0.62873 -1.17085 H -1.06846 -0.66177 0.59108 C 0.42272 -1.89155 -0.33732 C 0.44003 -2.84206 0.59776 H 1.07419 -1.99288 -1.20781 H 1.07879 -3.71742 0.51442 H -0.18959 -2.78255 1.48359 C -0.42272 1.89155 -0.33732 C -0.44003 2.84206 0.59776 H -1.07419 1.99288 -1.20781 H -1.07879 3.71742 0.51442 H 0.18959 2.78255 1.48359 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 0.422719 0.648213 -0.295513 2 6 0 -0.422719 -0.648213 -0.295513 3 1 0 1.068458 0.661770 0.591078 4 1 0 1.090276 0.628725 -1.170853 5 1 0 -1.090276 -0.628725 -1.170853 6 1 0 -1.068458 -0.661770 0.591078 7 6 0 0.422719 -1.891550 -0.337321 8 6 0 0.440031 -2.842062 0.597762 9 1 0 1.074193 -1.992885 -1.207807 10 1 0 1.078789 -3.717417 0.514420 11 1 0 -0.189587 -2.782549 1.483588 12 6 0 -0.422719 1.891550 -0.337321 13 6 0 -0.440031 2.842062 0.597762 14 1 0 -1.074193 1.992885 -1.207807 15 1 0 -1.078789 3.717417 0.514420 16 1 0 0.189587 2.782549 1.483588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547737 0.000000 3 H 1.096907 2.173870 0.000000 4 H 1.101014 2.164705 1.762376 0.000000 5 H 2.164705 1.101014 3.070816 2.517139 0.000000 6 H 2.173870 1.096907 2.513598 3.070816 1.762376 7 C 2.540107 1.504128 2.792552 2.737187 2.139780 8 C 3.602813 2.520962 3.559748 3.949326 3.220046 9 H 2.869163 2.209337 3.206745 2.621920 2.558754 10 H 4.488334 3.511485 4.379870 4.661462 4.133401 11 H 3.912831 2.788357 3.773935 4.507870 3.535004 12 C 1.504128 2.540107 2.144270 2.139780 2.737187 13 C 2.520962 3.602813 2.651274 3.220046 3.949326 14 H 2.209337 2.869163 3.098194 2.558754 2.621920 15 H 3.511485 4.488334 3.735442 4.133401 4.661462 16 H 2.788357 3.912831 2.463065 3.535004 4.507870 6 7 8 9 10 6 H 0.000000 7 C 2.144270 0.000000 8 C 2.651274 1.333474 0.000000 9 H 3.098194 1.091986 2.093644 0.000000 10 H 3.735442 2.118887 1.086833 2.437232 0.000000 11 H 2.463065 2.117665 1.088415 3.076413 1.849876 12 C 2.792552 3.876417 4.901611 4.252920 5.868602 13 C 3.559748 4.901611 5.751849 5.378630 6.733537 14 H 3.206745 4.252920 5.378630 4.527905 6.341052 15 H 4.379870 5.868602 6.733537 6.341052 7.741569 16 H 3.773935 5.021678 5.699443 5.552558 6.631705 11 12 13 14 15 11 H 0.000000 12 C 5.021678 0.000000 13 C 5.699443 1.333474 0.000000 14 H 5.552558 1.091986 2.093644 0.000000 15 H 6.631705 2.118887 1.086833 2.437232 0.000000 16 H 5.577999 2.117665 1.088415 3.076413 1.849876 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.422719 0.648213 -0.295513 2 6 0 -0.422719 -0.648213 -0.295513 3 1 0 1.068458 0.661770 0.591078 4 1 0 1.090276 0.628725 -1.170853 5 1 0 -1.090276 -0.628725 -1.170853 6 1 0 -1.068458 -0.661770 0.591078 7 6 0 0.422719 -1.891550 -0.337321 8 6 0 0.440031 -2.842062 0.597762 9 1 0 1.074193 -1.992885 -1.207807 10 1 0 1.078789 -3.717417 0.514420 11 1 0 -0.189587 -2.782549 1.483588 12 6 0 -0.422719 1.891550 -0.337321 13 6 0 -0.440031 2.842062 0.597762 14 1 0 -1.074193 1.992885 -1.207807 15 1 0 -1.078789 3.717417 0.514420 16 1 0 0.189587 2.782549 1.483588 --------------------------------------------------------------------- Rotational constants (GHZ): 12.8037111 1.3822440 1.3451414 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted cartesian basis functions of B symmetry. There are 55 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.6573722499 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 2.44D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Initial guess orbital symmetries: Occupied (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. 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) = -234.611800367 A.U. after 13 cycles NFock= 13 Conv=0.62D-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 symmetry-blocked form, NReq=27978262. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 27 vectors produced by pass 0 Test12= 7.41D-15 3.70D-09 XBig12= 6.18D+01 5.07D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 7.41D-15 3.70D-09 XBig12= 1.03D+01 1.06D+00. 27 vectors produced by pass 2 Test12= 7.41D-15 3.70D-09 XBig12= 2.83D-01 8.95D-02. 27 vectors produced by pass 3 Test12= 7.41D-15 3.70D-09 XBig12= 1.79D-03 7.03D-03. 27 vectors produced by pass 4 Test12= 7.41D-15 3.70D-09 XBig12= 6.57D-06 3.72D-04. 20 vectors produced by pass 5 Test12= 7.41D-15 3.70D-09 XBig12= 9.87D-09 9.88D-06. 5 vectors produced by pass 6 Test12= 7.41D-15 3.70D-09 XBig12= 1.21D-11 4.51D-07. 3 vectors produced by pass 7 Test12= 7.41D-15 3.70D-09 XBig12= 1.21D-14 1.97D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 163 with 27 vectors. Isotropic polarizability for W= 0.000000 63.12 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) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) 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 -0.63014 Alpha occ. eigenvalues -- -0.55410 -0.54936 -0.47638 -0.45425 -0.42852 Alpha occ. eigenvalues -- -0.42754 -0.38947 -0.36530 -0.35971 -0.33983 Alpha occ. eigenvalues -- -0.32886 -0.25965 -0.24550 Alpha virt. eigenvalues -- 0.01933 0.02839 0.10689 0.12475 0.12892 Alpha virt. eigenvalues -- 0.12983 0.15196 0.17363 0.18034 0.18179 Alpha virt. eigenvalues -- 0.19960 0.20476 0.24530 0.29823 0.30926 Alpha virt. eigenvalues -- 0.37478 0.37840 0.50006 0.50152 0.52785 Alpha virt. eigenvalues -- 0.53750 0.54771 0.58103 0.60541 0.61218 Alpha virt. eigenvalues -- 0.65027 0.67131 0.67552 0.68904 0.70419 Alpha virt. eigenvalues -- 0.71492 0.74653 0.82794 0.84892 0.85624 Alpha virt. eigenvalues -- 0.86674 0.88863 0.90234 0.90981 0.93431 Alpha virt. eigenvalues -- 0.94673 0.94798 0.96724 0.98182 1.12229 Alpha virt. eigenvalues -- 1.13536 1.21583 1.23943 1.27473 1.35271 Alpha virt. eigenvalues -- 1.44360 1.48253 1.52645 1.52881 1.62172 Alpha virt. eigenvalues -- 1.68752 1.70496 1.80197 1.85685 1.86617 Alpha virt. eigenvalues -- 1.92442 1.92980 1.98325 1.99649 2.05649 Alpha virt. eigenvalues -- 2.05680 2.14767 2.18880 2.24133 2.25383 Alpha virt. eigenvalues -- 2.34358 2.35158 2.43026 2.45002 2.53009 Alpha virt. eigenvalues -- 2.60305 2.61656 2.74829 2.81636 2.86259 Alpha virt. eigenvalues -- 2.93104 4.10223 4.13136 4.18585 4.32560 Alpha virt. eigenvalues -- 4.39040 4.51438 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.057366 0.350903 0.366380 0.365670 -0.046363 -0.036616 2 C 0.350903 5.057366 -0.036616 -0.046363 0.365670 0.366380 3 H 0.366380 -0.036616 0.587655 -0.035355 0.005781 -0.004920 4 H 0.365670 -0.046363 -0.035355 0.605617 -0.004216 0.005781 5 H -0.046363 0.365670 0.005781 -0.004216 0.605617 -0.035355 6 H -0.036616 0.366380 -0.004920 0.005781 -0.035355 0.587655 7 C -0.040648 0.385979 0.000821 -0.002587 -0.033931 -0.037111 8 C -0.001322 -0.032842 0.001436 0.000133 0.000647 -0.006359 9 H -0.002088 -0.057110 -0.000162 0.004504 -0.001787 0.005275 10 H -0.000103 0.004939 -0.000044 0.000006 -0.000214 0.000060 11 H 0.000173 -0.012194 0.000069 0.000020 0.000166 0.006864 12 C 0.385979 -0.040648 -0.037111 -0.033931 -0.002587 0.000821 13 C -0.032842 -0.001322 -0.006359 0.000647 0.000133 0.001436 14 H -0.057110 -0.002088 0.005275 -0.001787 0.004504 -0.000162 15 H 0.004939 -0.000103 0.000060 -0.000214 0.000006 -0.000044 16 H -0.012194 0.000173 0.006864 0.000166 0.000020 0.000069 7 8 9 10 11 12 1 C -0.040648 -0.001322 -0.002088 -0.000103 0.000173 0.385979 2 C 0.385979 -0.032842 -0.057110 0.004939 -0.012194 -0.040648 3 H 0.000821 0.001436 -0.000162 -0.000044 0.000069 -0.037111 4 H -0.002587 0.000133 0.004504 0.000006 0.000020 -0.033931 5 H -0.033931 0.000647 -0.001787 -0.000214 0.000166 -0.002587 6 H -0.037111 -0.006359 0.005275 0.000060 0.006864 0.000821 7 C 4.772220 0.687049 0.366162 -0.024989 -0.035141 0.004139 8 C 0.687049 5.004146 -0.047008 0.365697 0.368826 -0.000014 9 H 0.366162 -0.047008 0.611335 -0.008271 0.006127 -0.000020 10 H -0.024989 0.365697 -0.008271 0.568604 -0.043702 0.000002 11 H -0.035141 0.368826 0.006127 -0.043702 0.573558 -0.000008 12 C 0.004139 -0.000014 -0.000020 0.000002 -0.000008 4.772220 13 C -0.000014 0.000002 -0.000001 0.000000 -0.000001 0.687049 14 H -0.000020 -0.000001 0.000004 0.000000 0.000000 0.366162 15 H 0.000002 0.000000 0.000000 0.000000 0.000000 -0.024989 16 H -0.000008 -0.000001 0.000000 0.000000 0.000000 -0.035141 13 14 15 16 1 C -0.032842 -0.057110 0.004939 -0.012194 2 C -0.001322 -0.002088 -0.000103 0.000173 3 H -0.006359 0.005275 0.000060 0.006864 4 H 0.000647 -0.001787 -0.000214 0.000166 5 H 0.000133 0.004504 0.000006 0.000020 6 H 0.001436 -0.000162 -0.000044 0.000069 7 C -0.000014 -0.000020 0.000002 -0.000008 8 C 0.000002 -0.000001 0.000000 -0.000001 9 H -0.000001 0.000004 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H -0.000001 0.000000 0.000000 0.000000 12 C 0.687049 0.366162 -0.024989 -0.035141 13 C 5.004146 -0.047008 0.365697 0.368826 14 H -0.047008 0.611335 -0.008271 0.006127 15 H 0.365697 -0.008271 0.568604 -0.043702 16 H 0.368826 0.006127 -0.043702 0.573558 Mulliken charges: 1 1 C -0.302124 2 C -0.302124 3 H 0.146225 4 H 0.141910 5 H 0.141910 6 H 0.146225 7 C -0.041922 8 C -0.340388 9 H 0.123040 10 H 0.138016 11 H 0.135243 12 C -0.041922 13 C -0.340388 14 H 0.123040 15 H 0.138016 16 H 0.135243 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.013989 2 C -0.013989 7 C 0.081118 8 C -0.067128 12 C 0.081118 13 C -0.067128 APT charges: 1 1 C 0.102386 2 C 0.102386 3 H -0.037956 4 H -0.048494 5 H -0.048494 6 H -0.037956 7 C 0.074342 8 C -0.108877 9 H -0.015402 10 H 0.016217 11 H 0.017785 12 C 0.074342 13 C -0.108877 14 H -0.015402 15 H 0.016217 16 H 0.017785 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.015936 2 C 0.015936 7 C 0.058939 8 C -0.074876 12 C 0.058939 13 C -0.074876 Electronic spatial extent (au): = 912.2534 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.2603 Tot= 0.2603 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.7574 YY= -39.0059 ZZ= -36.7821 XY= -1.4497 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5756 YY= -0.8241 ZZ= 1.3997 XY= -1.4497 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.5195 XYY= 0.0000 XXY= 0.0000 XXZ= -1.9966 XZZ= 0.0000 YZZ= 0.0000 YYZ= 5.0003 XYZ= 3.7037 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -119.3509 YYYY= -1005.4642 ZZZZ= -121.0398 XXXY= 74.2414 XXXZ= 0.0000 YYYX= 34.2692 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -185.5187 XXZZ= -38.6234 YYZZ= -186.0283 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 26.8362 N-N= 2.116573722499D+02 E-N=-9.652858939056D+02 KE= 2.322229600913D+02 Symmetry A KE= 1.174776307528D+02 Symmetry B KE= 1.147453293385D+02 Exact polarizability: 45.819 -11.563 84.122 0.000 0.000 59.405 Approx polarizability: 63.043 -12.213 102.972 0.000 0.000 93.462 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -8.4096 -3.8139 -0.0004 -0.0003 0.0006 22.1700 Low frequencies --- 74.9732 99.4132 116.3673 Diagonal vibrational polarizability: 2.4462508 2.1813713 1.7204863 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 B Frequencies -- 74.9653 99.4032 116.3025 Red. masses -- 2.9684 1.9533 2.5097 Frc consts -- 0.0098 0.0114 0.0200 IR Inten -- 0.0261 0.0199 0.1388 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.17 -0.05 0.03 -0.08 -0.09 -0.07 0.16 2 6 0.02 -0.01 0.17 0.05 -0.03 -0.08 -0.09 -0.07 -0.16 3 1 -0.07 0.08 0.21 0.03 0.03 -0.14 -0.28 -0.17 0.29 4 1 0.05 -0.03 0.22 -0.12 0.12 -0.14 0.10 0.00 0.30 5 1 -0.05 0.03 0.22 0.12 -0.12 -0.14 0.10 0.00 -0.30 6 1 0.07 -0.08 0.21 -0.03 -0.03 -0.14 -0.28 -0.17 -0.29 7 6 0.03 0.01 0.01 0.13 0.02 0.07 -0.03 -0.03 -0.08 8 6 -0.01 -0.17 -0.17 -0.10 -0.04 0.01 0.11 0.09 0.04 9 1 0.06 0.16 0.01 0.37 0.10 0.24 -0.05 -0.07 -0.09 10 1 -0.01 -0.16 -0.32 -0.04 -0.02 0.13 0.20 0.15 0.13 11 1 -0.03 -0.34 -0.18 -0.35 -0.12 -0.16 0.14 0.14 0.06 12 6 -0.03 -0.01 0.01 -0.13 -0.02 0.07 -0.03 -0.03 0.08 13 6 0.01 0.17 -0.17 0.10 0.04 0.01 0.11 0.09 -0.04 14 1 -0.06 -0.16 0.01 -0.37 -0.10 0.24 -0.05 -0.07 0.09 15 1 0.01 0.16 -0.32 0.04 0.02 0.13 0.20 0.15 -0.13 16 1 0.03 0.34 -0.18 0.35 0.12 -0.16 0.14 0.14 -0.06 4 5 6 B A A Frequencies -- 218.5512 348.1853 416.3893 Red. masses -- 1.9089 2.6278 2.0359 Frc consts -- 0.0537 0.1877 0.2080 IR Inten -- 0.1904 0.0688 0.0050 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.04 0.03 0.08 -0.08 0.05 -0.08 0.03 0.08 2 6 0.13 0.04 -0.03 -0.08 0.08 0.05 0.08 -0.03 0.08 3 1 0.14 0.05 0.02 0.05 -0.10 0.07 -0.23 0.17 0.19 4 1 0.10 0.13 0.01 0.09 -0.17 0.06 0.08 0.02 0.20 5 1 0.10 0.13 -0.01 -0.09 0.17 0.06 -0.08 -0.02 0.20 6 1 0.14 0.05 -0.02 -0.05 0.10 0.07 0.23 -0.17 0.19 7 6 -0.05 -0.08 -0.09 -0.03 0.18 0.00 0.10 0.00 -0.10 8 6 -0.06 0.04 0.03 -0.02 0.14 -0.06 -0.07 0.09 -0.01 9 1 -0.26 -0.30 -0.21 0.16 0.39 0.12 0.02 -0.08 -0.15 10 1 -0.26 -0.11 0.03 0.16 0.27 0.02 -0.27 -0.07 0.15 11 1 0.12 0.29 0.15 -0.21 -0.02 -0.18 -0.08 0.39 -0.04 12 6 -0.05 -0.08 0.09 0.03 -0.18 0.00 -0.10 0.00 -0.10 13 6 -0.06 0.04 -0.03 0.02 -0.14 -0.06 0.07 -0.09 -0.01 14 1 -0.26 -0.30 0.21 -0.16 -0.39 0.12 -0.02 0.08 -0.15 15 1 -0.26 -0.11 -0.03 -0.16 -0.27 0.02 0.27 0.07 0.15 16 1 0.12 0.29 -0.15 0.21 0.02 -0.18 0.08 -0.39 -0.04 7 8 9 B A B Frequencies -- 437.3844 634.3686 663.5853 Red. masses -- 1.8272 1.5024 1.5036 Frc consts -- 0.2060 0.3562 0.3901 IR Inten -- 1.9724 5.9307 16.1025 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.09 0.04 -0.03 -0.04 0.00 0.05 0.04 0.01 2 6 0.02 0.09 -0.04 0.03 0.04 0.00 0.05 0.04 -0.01 3 1 -0.19 0.19 0.19 0.13 -0.06 -0.13 0.13 0.10 -0.05 4 1 0.22 0.07 0.19 -0.20 0.06 -0.13 -0.04 0.22 -0.07 5 1 0.22 0.07 -0.19 0.20 -0.06 -0.13 -0.04 0.22 0.07 6 1 -0.19 0.19 -0.19 -0.13 0.06 -0.13 0.13 0.10 0.05 7 6 -0.08 0.01 0.10 0.05 0.11 0.07 -0.10 -0.07 -0.05 8 6 0.05 -0.09 0.01 -0.02 0.02 -0.03 0.02 -0.01 0.02 9 1 -0.18 -0.05 0.02 -0.20 -0.03 -0.09 0.16 0.06 0.13 10 1 0.04 -0.07 -0.28 -0.32 -0.17 -0.32 0.38 0.24 0.20 11 1 0.24 -0.25 0.15 0.24 0.11 0.15 -0.20 -0.22 -0.12 12 6 -0.08 0.01 -0.10 -0.05 -0.11 0.07 -0.10 -0.07 0.05 13 6 0.05 -0.09 -0.01 0.02 -0.02 -0.03 0.02 -0.01 -0.02 14 1 -0.18 -0.05 -0.02 0.20 0.03 -0.09 0.16 0.06 -0.13 15 1 0.04 -0.07 0.28 0.32 0.17 -0.32 0.38 0.24 -0.20 16 1 0.24 -0.25 -0.15 -0.24 -0.11 0.15 -0.20 -0.22 0.12 10 11 12 A B A Frequencies -- 792.0630 937.3612 938.7153 Red. masses -- 1.2228 2.0651 1.3439 Frc consts -- 0.4520 1.0691 0.6977 IR Inten -- 0.3899 0.7495 16.3279 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.08 -0.09 0.13 0.00 0.03 -0.01 0.00 2 6 0.00 0.02 -0.08 -0.09 0.13 0.00 -0.03 0.01 0.00 3 1 -0.39 -0.19 0.21 -0.12 0.18 0.01 0.03 -0.04 0.00 4 1 0.38 0.16 0.21 -0.09 0.15 0.00 0.03 -0.02 0.00 5 1 -0.38 -0.16 0.21 -0.09 0.15 0.00 -0.03 0.02 0.00 6 1 0.39 0.19 0.21 -0.12 0.18 -0.01 -0.03 0.04 0.00 7 6 0.01 0.03 0.04 0.07 -0.06 -0.02 -0.01 -0.02 -0.02 8 6 -0.01 0.00 0.01 0.05 -0.11 0.00 0.09 0.04 0.05 9 1 0.00 -0.07 0.04 0.02 0.05 -0.08 0.00 0.03 -0.01 10 1 -0.03 -0.01 -0.14 -0.06 -0.23 0.45 -0.39 -0.29 -0.17 11 1 0.06 -0.10 0.07 -0.04 0.31 -0.08 -0.35 -0.16 -0.25 12 6 -0.01 -0.03 0.04 0.07 -0.06 0.02 0.01 0.02 -0.02 13 6 0.01 0.00 0.01 0.05 -0.11 0.00 -0.09 -0.04 0.05 14 1 0.00 0.07 0.04 0.02 0.05 0.08 0.00 -0.03 -0.01 15 1 0.03 0.01 -0.14 -0.06 -0.23 -0.45 0.39 0.29 -0.17 16 1 -0.06 0.10 0.07 -0.04 0.31 0.08 0.35 0.16 -0.25 13 14 15 B A B Frequencies -- 939.5759 955.9143 970.9963 Red. masses -- 1.3570 1.7277 1.4793 Frc consts -- 0.7058 0.9302 0.8217 IR Inten -- 57.5821 0.2988 4.5210 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.01 0.13 -0.04 -0.01 -0.05 0.05 0.11 2 6 -0.01 0.02 -0.01 -0.13 0.04 -0.01 -0.05 0.05 -0.11 3 1 0.01 0.01 -0.01 0.08 -0.23 0.03 0.24 -0.16 -0.10 4 1 -0.04 0.04 -0.01 0.15 -0.01 0.01 -0.34 0.17 -0.13 5 1 -0.04 0.04 0.01 -0.15 0.01 0.01 -0.34 0.17 0.13 6 1 0.01 0.01 0.01 -0.08 0.23 0.03 0.24 -0.16 0.10 7 6 -0.02 -0.02 -0.02 0.07 -0.01 0.02 0.06 0.00 0.00 8 6 0.09 0.05 0.06 0.03 -0.09 -0.03 -0.03 -0.01 0.03 9 1 0.02 -0.01 0.01 -0.05 0.15 -0.09 0.15 -0.27 0.10 10 1 -0.37 -0.27 -0.21 -0.10 -0.22 0.37 0.00 0.02 -0.18 11 1 -0.35 -0.22 -0.23 0.05 0.39 -0.04 0.17 -0.16 0.18 12 6 -0.02 -0.02 0.02 -0.07 0.01 0.02 0.06 0.00 0.00 13 6 0.09 0.05 -0.06 -0.03 0.09 -0.03 -0.03 -0.01 -0.03 14 1 0.02 -0.01 -0.01 0.05 -0.15 -0.09 0.15 -0.27 -0.10 15 1 -0.37 -0.27 0.21 0.10 0.22 0.37 0.00 0.02 0.18 16 1 -0.35 -0.22 0.23 -0.05 -0.39 -0.04 0.17 -0.16 -0.18 16 17 18 A A B Frequencies -- 1028.9570 1037.4901 1039.0116 Red. masses -- 2.5496 1.1739 1.1084 Frc consts -- 1.5904 0.7445 0.7050 IR Inten -- 5.6570 3.0325 17.5299 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.22 0.00 -0.05 -0.05 0.01 0.01 -0.01 -0.01 2 6 -0.13 -0.22 0.00 0.05 0.05 0.01 0.01 -0.01 0.01 3 1 0.09 0.25 0.03 -0.04 -0.15 0.00 -0.03 0.00 0.02 4 1 0.11 0.42 -0.01 -0.08 -0.02 -0.02 0.01 0.03 0.00 5 1 -0.11 -0.42 -0.01 0.08 0.02 -0.02 0.01 0.03 0.00 6 1 -0.09 -0.25 0.03 0.04 0.15 0.00 -0.03 0.00 -0.02 7 6 0.01 0.05 0.04 0.03 0.02 0.02 -0.05 -0.03 -0.03 8 6 -0.02 0.03 -0.02 0.01 -0.01 -0.01 0.01 0.00 0.00 9 1 -0.32 -0.05 -0.18 -0.39 -0.23 -0.26 0.40 0.30 0.27 10 1 0.06 0.09 -0.04 0.18 0.09 0.18 -0.17 -0.12 -0.10 11 1 -0.11 -0.06 -0.08 -0.26 -0.12 -0.19 0.24 0.18 0.15 12 6 -0.01 -0.05 0.04 -0.03 -0.02 0.02 -0.05 -0.03 0.03 13 6 0.02 -0.03 -0.02 -0.01 0.01 -0.01 0.01 0.00 0.00 14 1 0.32 0.05 -0.18 0.39 0.23 -0.26 0.40 0.30 -0.27 15 1 -0.06 -0.09 -0.04 -0.18 -0.09 0.18 -0.17 -0.12 0.10 16 1 0.11 0.06 -0.08 0.26 0.12 -0.19 0.24 0.18 -0.15 19 20 21 A B A Frequencies -- 1099.3631 1189.6048 1254.5508 Red. masses -- 1.5429 2.0870 1.4512 Frc consts -- 1.0987 1.7401 1.3457 IR Inten -- 0.0342 1.8102 0.1883 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.03 0.01 0.05 -0.06 0.13 -0.04 0.01 -0.06 2 6 0.10 -0.03 0.01 0.05 -0.06 -0.13 0.04 -0.01 -0.06 3 1 -0.08 -0.24 -0.01 0.34 -0.09 -0.08 -0.16 0.50 0.01 4 1 -0.11 0.43 -0.01 -0.20 0.08 -0.07 0.07 -0.34 0.03 5 1 0.11 -0.43 -0.01 -0.20 0.08 0.07 -0.07 0.34 0.03 6 1 0.08 0.24 -0.01 0.34 -0.09 0.08 0.16 -0.50 0.01 7 6 -0.10 0.00 0.02 -0.08 0.08 0.09 -0.06 0.06 0.06 8 6 0.03 -0.01 -0.03 0.05 -0.05 -0.03 0.04 -0.04 -0.02 9 1 -0.04 0.37 0.02 -0.19 0.27 -0.02 -0.10 0.06 0.03 10 1 -0.02 -0.05 0.15 -0.09 -0.16 0.21 -0.05 -0.12 0.17 11 1 -0.05 0.20 -0.10 -0.05 0.25 -0.11 -0.04 0.13 -0.07 12 6 0.10 0.00 0.02 -0.08 0.08 -0.09 0.06 -0.06 0.06 13 6 -0.03 0.01 -0.03 0.05 -0.05 0.03 -0.04 0.04 -0.02 14 1 0.04 -0.37 0.02 -0.19 0.27 0.02 0.10 -0.06 0.03 15 1 0.02 0.05 0.15 -0.09 -0.16 -0.21 0.05 0.12 0.17 16 1 0.05 -0.20 -0.10 -0.05 0.25 0.11 0.04 -0.13 -0.07 22 23 24 B B A Frequencies -- 1289.4608 1325.5333 1336.0818 Red. masses -- 1.2766 1.1048 1.2389 Frc consts -- 1.2506 1.1437 1.3030 IR Inten -- 6.0509 0.1315 1.2354 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.09 0.00 -0.01 -0.01 0.05 -0.01 0.01 -0.02 2 6 -0.02 -0.09 0.00 -0.01 -0.01 -0.05 0.01 -0.01 -0.02 3 1 0.00 0.41 -0.02 0.09 0.53 -0.03 -0.04 0.02 0.00 4 1 0.01 0.51 0.01 -0.10 -0.37 -0.01 0.01 -0.12 0.00 5 1 0.01 0.51 -0.01 -0.10 -0.37 0.01 -0.01 0.12 0.00 6 1 0.00 0.41 0.02 0.09 0.53 0.03 0.04 -0.02 0.00 7 6 0.05 -0.01 0.00 0.00 -0.02 0.01 0.04 0.00 -0.04 8 6 -0.02 0.01 0.02 0.00 0.02 -0.03 -0.04 -0.02 0.07 9 1 -0.07 0.16 -0.11 0.08 -0.14 0.08 -0.18 0.52 -0.27 10 1 -0.02 0.02 -0.10 0.02 0.04 -0.08 -0.02 -0.01 0.02 11 1 0.03 -0.05 0.06 -0.02 0.10 -0.06 0.06 -0.25 0.16 12 6 0.05 -0.01 0.00 0.00 -0.02 -0.01 -0.04 0.00 -0.04 13 6 -0.02 0.01 -0.02 0.00 0.02 0.03 0.04 0.02 0.07 14 1 -0.07 0.16 0.11 0.08 -0.14 -0.08 0.18 -0.52 -0.27 15 1 -0.02 0.02 0.10 0.02 0.04 0.08 0.02 0.01 0.02 16 1 0.03 -0.05 -0.06 -0.02 0.10 0.06 -0.06 0.25 0.16 25 26 27 B A A Frequencies -- 1342.5629 1384.2151 1472.1959 Red. masses -- 1.2648 1.4138 1.1843 Frc consts -- 1.3432 1.5961 1.5123 IR Inten -- 0.5376 0.5797 1.6160 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.04 0.02 -0.13 0.01 -0.01 -0.03 -0.01 2 6 0.01 0.03 -0.04 -0.02 0.13 0.01 0.01 0.03 -0.01 3 1 0.08 0.03 -0.01 0.07 0.44 -0.04 0.12 0.12 -0.10 4 1 -0.05 -0.30 0.00 0.05 0.49 0.01 0.16 0.01 0.11 5 1 -0.05 -0.30 0.00 -0.05 -0.49 0.01 -0.16 -0.01 0.11 6 1 0.08 0.03 0.01 -0.07 -0.44 -0.04 -0.12 -0.12 -0.10 7 6 0.03 -0.02 -0.05 0.00 0.01 -0.03 0.02 -0.06 0.04 8 6 -0.03 -0.01 0.06 0.00 -0.01 0.01 -0.01 -0.01 0.02 9 1 -0.14 0.47 -0.24 0.01 0.00 -0.02 -0.08 0.16 -0.06 10 1 0.00 0.00 0.03 -0.02 -0.04 0.12 0.16 0.17 -0.41 11 1 0.06 -0.24 0.15 0.02 -0.13 0.04 -0.16 0.35 -0.12 12 6 0.03 -0.02 0.05 0.00 -0.01 -0.03 -0.02 0.06 0.04 13 6 -0.03 -0.01 -0.06 0.00 0.01 0.01 0.01 0.01 0.02 14 1 -0.14 0.47 0.24 -0.01 0.00 -0.02 0.08 -0.16 -0.06 15 1 0.00 0.00 -0.03 0.02 0.04 0.12 -0.16 -0.17 -0.41 16 1 0.06 -0.24 -0.15 -0.02 0.13 0.04 0.16 -0.35 -0.12 28 29 30 B A B Frequencies -- 1474.7781 1508.6229 1523.5567 Red. masses -- 1.1787 1.1092 1.1071 Frc consts -- 1.5105 1.4874 1.5141 IR Inten -- 0.1589 2.0619 4.8638 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.01 -0.06 0.02 0.00 -0.06 0.01 0.00 2 6 0.01 0.03 -0.01 0.06 -0.02 0.00 -0.06 0.01 0.00 3 1 -0.07 -0.12 0.06 0.38 -0.08 -0.30 0.38 -0.05 -0.31 4 1 -0.09 0.02 -0.07 0.36 -0.03 0.30 0.37 0.00 0.31 5 1 -0.09 0.02 0.07 -0.36 0.03 0.30 0.37 0.00 -0.31 6 1 -0.07 -0.12 -0.06 -0.38 0.08 -0.30 0.38 -0.05 0.31 7 6 0.02 -0.07 0.04 0.00 0.02 -0.01 0.00 -0.01 0.00 8 6 -0.01 -0.01 0.03 0.00 0.01 -0.01 0.00 -0.01 0.01 9 1 -0.08 0.17 -0.06 0.00 -0.05 0.01 0.01 0.02 0.00 10 1 0.17 0.17 -0.42 -0.05 -0.05 0.13 0.03 0.03 -0.08 11 1 -0.17 0.37 -0.13 0.04 -0.11 0.03 -0.03 0.08 -0.02 12 6 0.02 -0.07 -0.04 0.00 -0.02 -0.01 0.00 -0.01 0.00 13 6 -0.01 -0.01 -0.03 0.00 -0.01 -0.01 0.00 -0.01 -0.01 14 1 -0.08 0.17 0.06 0.00 0.05 0.01 0.01 0.02 0.00 15 1 0.17 0.17 0.42 0.05 0.05 0.13 0.03 0.03 0.08 16 1 -0.17 0.37 0.13 -0.04 0.11 0.03 -0.03 0.08 0.02 31 32 33 A B A Frequencies -- 1731.4158 1734.3523 3014.5596 Red. masses -- 4.4665 4.5307 1.0639 Frc consts -- 7.8890 8.0296 5.6962 IR Inten -- 4.6865 13.5416 12.7567 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.02 0.01 -0.05 -0.02 0.04 0.00 -0.02 2 6 -0.01 0.03 -0.02 0.01 -0.05 0.02 -0.04 0.00 -0.02 3 1 -0.05 0.10 0.02 -0.04 0.13 0.02 -0.15 0.00 -0.23 4 1 0.03 -0.09 0.00 0.03 -0.07 0.00 -0.38 0.01 0.52 5 1 -0.03 0.09 0.00 0.03 -0.07 0.00 0.38 -0.01 0.52 6 1 0.05 -0.10 0.02 -0.04 0.13 -0.02 0.15 0.00 -0.23 7 6 0.04 -0.23 0.18 -0.04 0.23 -0.18 0.00 0.00 0.00 8 6 -0.01 0.19 -0.18 0.01 -0.19 0.18 0.00 0.00 0.00 9 1 -0.17 0.24 0.01 0.17 -0.24 -0.01 0.01 0.00 -0.02 10 1 -0.20 0.05 0.25 0.20 -0.05 -0.24 0.00 0.00 0.00 11 1 0.21 -0.29 -0.03 -0.21 0.29 0.03 0.00 0.00 0.01 12 6 -0.04 0.23 0.18 -0.04 0.23 0.18 0.00 0.00 0.00 13 6 0.01 -0.19 -0.18 0.01 -0.19 -0.18 0.00 0.00 0.00 14 1 0.17 -0.24 0.01 0.17 -0.24 0.01 -0.01 0.00 -0.02 15 1 0.20 -0.05 0.25 0.20 -0.05 0.24 0.00 0.00 0.00 16 1 -0.21 0.29 -0.03 -0.21 0.29 -0.03 0.00 0.00 0.01 34 35 36 B B A Frequencies -- 3017.0031 3071.5224 3087.2942 Red. masses -- 1.0707 1.0901 1.0986 Frc consts -- 5.7420 6.0591 6.1695 IR Inten -- 42.0914 9.8191 26.2647 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.03 0.03 0.00 0.05 -0.02 0.00 -0.06 2 6 -0.04 0.00 -0.03 0.03 0.00 -0.05 0.02 0.00 -0.06 3 1 0.08 0.00 0.13 -0.40 -0.01 -0.56 0.38 0.01 0.52 4 1 0.41 -0.01 -0.55 0.09 0.00 -0.11 -0.17 0.00 0.20 5 1 0.41 -0.01 0.55 0.09 0.00 0.11 0.17 0.00 0.20 6 1 0.08 0.00 -0.13 -0.40 -0.01 0.56 -0.38 -0.01 0.52 7 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.05 -0.01 -0.06 0.07 -0.01 -0.10 10 1 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 11 1 0.00 0.00 0.00 0.01 0.00 -0.01 0.01 0.00 -0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.05 -0.01 0.06 -0.07 0.01 -0.10 15 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 16 1 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 -0.01 37 38 39 B A B Frequencies -- 3134.8248 3135.2949 3155.8395 Red. masses -- 1.0838 1.0841 1.0656 Frc consts -- 6.2751 6.2788 6.2528 IR Inten -- 17.1339 43.9989 10.2804 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 2 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 3 1 -0.04 0.00 -0.06 0.06 0.00 0.08 0.00 0.00 0.00 4 1 0.01 0.00 -0.01 -0.04 0.00 0.05 -0.01 0.00 0.01 5 1 0.01 0.00 0.01 0.04 0.00 0.05 -0.01 0.00 -0.01 6 1 -0.04 0.00 0.06 -0.06 0.00 0.08 0.00 0.00 0.00 7 6 0.03 0.00 -0.05 0.03 0.00 -0.05 -0.01 0.00 0.01 8 6 0.00 0.01 0.00 0.00 0.01 0.00 0.01 0.03 -0.04 9 1 -0.40 0.06 0.54 -0.40 0.06 0.53 0.09 -0.01 -0.12 10 1 0.09 -0.13 -0.01 0.10 -0.13 -0.02 0.25 -0.33 -0.04 11 1 -0.05 0.01 0.07 -0.05 0.01 0.07 -0.32 0.04 0.45 12 6 0.03 0.00 0.05 -0.03 0.00 -0.05 -0.01 0.00 -0.01 13 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.01 0.03 0.04 14 1 -0.40 0.06 -0.54 0.40 -0.06 0.53 0.09 -0.01 0.12 15 1 0.09 -0.13 0.01 -0.10 0.13 -0.02 0.25 -0.33 0.04 16 1 -0.05 0.01 -0.07 0.05 -0.01 0.07 -0.32 0.04 -0.45 40 41 42 A B A Frequencies -- 3156.1146 3234.3409 3234.4514 Red. masses -- 1.0659 1.1157 1.1157 Frc consts -- 6.2554 6.8764 6.8767 IR Inten -- 3.2614 34.6871 10.2686 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 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 0.01 4 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 0.01 7 6 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 8 6 -0.01 -0.03 0.04 0.05 -0.04 -0.03 0.05 -0.04 -0.03 9 1 -0.09 0.01 0.13 -0.04 0.01 0.06 -0.04 0.01 0.06 10 1 -0.25 0.33 0.04 -0.32 0.45 0.04 -0.32 0.45 0.04 11 1 0.32 -0.04 -0.45 -0.25 0.02 0.35 -0.25 0.02 0.35 12 6 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 13 6 0.01 0.03 0.04 0.05 -0.04 0.03 -0.05 0.04 -0.03 14 1 0.09 -0.01 0.13 -0.04 0.01 -0.06 0.04 -0.01 0.06 15 1 0.25 -0.33 0.04 -0.32 0.45 -0.04 0.32 -0.45 0.04 16 1 -0.32 0.04 -0.45 -0.25 0.02 -0.35 0.25 -0.02 0.35 ------------------- - 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 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 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 -- 140.954541305.660341341.67394 X -0.15398 0.00000 0.98807 Y 0.98807 0.00000 0.15398 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.61448 0.06634 0.06456 Rotational constants (GHZ): 12.80371 1.38224 1.34514 Zero-point vibrational energy 374172.5 (Joules/Mol) 89.42938 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 107.86 143.02 167.33 314.45 500.96 (Kelvin) 599.09 629.30 912.71 954.75 1139.60 1348.65 1350.60 1351.84 1375.35 1397.05 1480.44 1492.72 1494.90 1581.74 1711.57 1805.02 1855.24 1907.14 1922.32 1931.65 1991.57 2118.16 2121.87 2170.57 2192.06 2491.12 2495.34 4337.27 4340.79 4419.23 4441.92 4510.31 4510.98 4540.54 4540.94 4653.49 4653.65 Zero-point correction= 0.142515 (Hartree/Particle) Thermal correction to Energy= 0.149835 Thermal correction to Enthalpy= 0.150780 Thermal correction to Gibbs Free Energy= 0.111638 Sum of electronic and zero-point Energies= -234.469286 Sum of electronic and thermal Energies= -234.461965 Sum of electronic and thermal Enthalpies= -234.461021 Sum of electronic and thermal Free Energies= -234.500162 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 94.023 25.457 82.380 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 25.626 Vibrational 92.246 19.495 17.624 Vibration 1 0.599 1.966 4.019 Vibration 2 0.604 1.950 3.466 Vibration 3 0.608 1.936 3.161 Vibration 4 0.646 1.813 1.971 Vibration 5 0.726 1.579 1.174 Vibration 6 0.780 1.435 0.904 Vibration 7 0.798 1.389 0.835 Q Log10(Q) Ln(Q) Total Bot 0.446821D-51 -51.349866 -118.237437 Total V=0 0.159310D+15 14.202244 32.701875 Vib (Bot) 0.171887D-63 -63.764758 -146.823782 Vib (Bot) 1 0.274926D+01 0.439216 1.011332 Vib (Bot) 2 0.206484D+01 0.314886 0.725051 Vib (Bot) 3 0.175860D+01 0.245168 0.564520 Vib (Bot) 4 0.905616D+00 -0.043056 -0.099139 Vib (Bot) 5 0.530512D+00 -0.275305 -0.633913 Vib (Bot) 6 0.422856D+00 -0.373807 -0.860723 Vib (Bot) 7 0.396060D+00 -0.402239 -0.926189 Vib (V=0) 0.612847D+02 1.787352 4.115530 Vib (V=0) 1 0.329436D+01 0.517771 1.192212 Vib (V=0) 2 0.262451D+01 0.419049 0.964895 Vib (V=0) 3 0.232830D+01 0.367039 0.845139 Vib (V=0) 4 0.153448D+01 0.185960 0.428189 Vib (V=0) 5 0.122900D+01 0.089552 0.206202 Vib (V=0) 6 0.115483D+01 0.062519 0.143956 Vib (V=0) 7 0.113786D+01 0.056088 0.129148 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.889395D+05 4.949095 11.395711 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000027707 -0.000004943 -0.000006365 2 6 -0.000027707 0.000004943 -0.000006365 3 1 -0.000005791 -0.000001837 0.000000048 4 1 -0.000000920 -0.000005508 -0.000000264 5 1 0.000000920 0.000005508 -0.000000264 6 1 0.000005791 0.000001837 0.000000048 7 6 0.000016729 -0.000010295 0.000019427 8 6 0.000010323 0.000011504 -0.000011490 9 1 -0.000006168 0.000003962 -0.000007837 10 1 -0.000006371 -0.000006874 0.000005319 11 1 -0.000007133 -0.000002507 0.000001162 12 6 -0.000016729 0.000010295 0.000019427 13 6 -0.000010323 -0.000011504 -0.000011490 14 1 0.000006168 -0.000003962 -0.000007837 15 1 0.000006371 0.000006874 0.000005319 16 1 0.000007133 0.000002507 0.000001162 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027707 RMS 0.000009842 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 0.00073 0.00131 0.00359 0.01163 Eigenvalues --- 0.01315 0.01380 0.02818 0.02874 0.03573 Eigenvalues --- 0.04616 0.04797 0.05884 0.06301 0.06858 Eigenvalues --- 0.07350 0.08279 0.08523 0.09505 0.11005 Eigenvalues --- 0.13488 0.14169 0.14496 0.17284 0.17608 Eigenvalues --- 0.20453 0.21010 0.24231 0.30905 0.43255 Eigenvalues --- 0.51161 0.57615 0.59082 0.69727 0.76035 Eigenvalues --- 0.77702 0.83857 0.85018 0.95346 0.96632 Eigenvalues --- 1.48167 1.48193 Angle between quadratic step and forces= 68.17 degrees. ClnCor: largest displacement from symmetrization is 1.04D-11 for atom 6. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 6.66D-16 for atom 10. TrRot= 0.000000 0.000000 0.000000 0.000003 0.000000 0.000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.79882 0.00003 0.00000 0.00006 0.00006 0.79888 Y1 1.22495 0.00000 0.00000 -0.00003 -0.00003 1.22492 Z1 -0.55844 -0.00001 0.00000 -0.00005 -0.00005 -0.55848 X2 -0.79882 -0.00003 0.00000 -0.00006 -0.00006 -0.79888 Y2 -1.22495 0.00000 0.00000 0.00003 0.00003 -1.22492 Z2 -0.55844 -0.00001 0.00000 -0.00005 -0.00005 -0.55848 X3 2.01909 -0.00001 0.00000 -0.00005 -0.00006 2.01903 Y3 1.25056 0.00000 0.00000 -0.00009 -0.00008 1.25048 Z3 1.11698 0.00000 0.00000 0.00002 0.00002 1.11700 X4 2.06032 0.00000 0.00000 0.00007 0.00006 2.06038 Y4 1.18812 -0.00001 0.00000 -0.00010 -0.00009 1.18803 Z4 -2.21259 0.00000 0.00000 -0.00003 -0.00003 -2.21262 X5 -2.06032 0.00000 0.00000 -0.00007 -0.00006 -2.06038 Y5 -1.18812 0.00001 0.00000 0.00010 0.00009 -1.18803 Z5 -2.21259 0.00000 0.00000 -0.00003 -0.00003 -2.21262 X6 -2.01909 0.00001 0.00000 0.00005 0.00006 -2.01903 Y6 -1.25056 0.00000 0.00000 0.00009 0.00008 -1.25048 Z6 1.11698 0.00000 0.00000 0.00002 0.00002 1.11700 X7 0.79882 0.00002 0.00000 0.00003 0.00006 0.79888 Y7 -3.57451 -0.00001 0.00000 0.00004 0.00005 -3.57446 Z7 -0.63744 0.00002 0.00000 -0.00001 -0.00001 -0.63746 X8 0.83154 0.00001 0.00000 0.00011 0.00014 0.83168 Y8 -5.37072 0.00001 0.00000 0.00014 0.00015 -5.37057 Z8 1.12961 -0.00001 0.00000 0.00006 0.00006 1.12967 X9 2.02993 -0.00001 0.00000 -0.00022 -0.00019 2.02974 Y9 -3.76601 0.00000 0.00000 0.00004 0.00005 -3.76596 Z9 -2.28242 -0.00001 0.00000 -0.00021 -0.00021 -2.28264 X10 2.03862 -0.00001 0.00000 -0.00009 -0.00004 2.03858 Y10 -7.02490 -0.00001 0.00000 -0.00002 0.00000 -7.02490 Z10 0.97211 0.00001 0.00000 0.00021 0.00021 0.97232 X11 -0.35827 -0.00001 0.00000 0.00001 0.00005 -0.35822 Y11 -5.25825 0.00000 0.00000 0.00023 0.00023 -5.25802 Z11 2.80357 0.00000 0.00000 0.00001 0.00001 2.80358 X12 -0.79882 -0.00002 0.00000 -0.00003 -0.00006 -0.79888 Y12 3.57451 0.00001 0.00000 -0.00004 -0.00005 3.57446 Z12 -0.63744 0.00002 0.00000 -0.00001 -0.00001 -0.63746 X13 -0.83154 -0.00001 0.00000 -0.00011 -0.00014 -0.83168 Y13 5.37072 -0.00001 0.00000 -0.00014 -0.00015 5.37057 Z13 1.12961 -0.00001 0.00000 0.00006 0.00006 1.12967 X14 -2.02993 0.00001 0.00000 0.00022 0.00019 -2.02974 Y14 3.76601 0.00000 0.00000 -0.00004 -0.00005 3.76596 Z14 -2.28242 -0.00001 0.00000 -0.00021 -0.00021 -2.28264 X15 -2.03862 0.00001 0.00000 0.00009 0.00004 -2.03858 Y15 7.02490 0.00001 0.00000 0.00002 0.00000 7.02490 Z15 0.97211 0.00001 0.00000 0.00021 0.00021 0.97232 X16 0.35827 0.00001 0.00000 -0.00001 -0.00005 0.35822 Y16 5.25825 0.00000 0.00000 -0.00023 -0.00023 5.25802 Z16 2.80357 0.00000 0.00000 0.00001 0.00001 2.80358 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000232 0.001800 YES RMS Displacement 0.000106 0.001200 YES Predicted change in Energy=-8.892143D-09 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-144|Freq|RB3LYP|6-31G(d)|C6H10|SL4911|28-No v-2013|0||# freq b3lyp/6-31g(d) geom=connectivity||Anti_2_B3YLP_Freq|| 0,1|C,0.42271947,0.6482133,-0.2955127|C,-0.42271947,-0.6482133,-0.2955 127|H,1.06845847,0.66177025,0.59107784|H,1.09027603,0.62872505,-1.1708 5291|H,-1.09027603,-0.62872505,-1.17085291|H,-1.06845847,-0.66177025,0 .59107784|C,0.42271947,-1.89154959,-0.33732066|C,0.44003065,-2.8420615 9,0.59776245|H,1.07419293,-1.9928849,-1.20780717|H,1.07878891,-3.71741 69,0.51441993|H,-0.18958685,-2.78254853,1.48358775|C,-0.42271947,1.891 54959,-0.33732066|C,-0.44003065,2.84206159,0.59776245|H,-1.07419293,1. 9928849,-1.20780717|H,-1.07878891,3.7174169,0.51441993|H,0.18958685,2. 78254853,1.48358775||Version=EM64W-G09RevD.01|State=1-A|HF=-234.611800 4|RMSD=6.189e-009|RMSF=9.842e-006|ZeroPoint=0.1425148|Thermal=0.149835 4|Dipole=0.,0.,-0.1024177|DipoleDeriv=0.1150728,0.1191955,-0.0951416,0 .0361715,0.044747,-0.0141316,-0.0274434,-0.0484113,0.1473367,0.1150728 ,0.1191955,0.0951416,0.0361715,0.044747,0.0141316,0.0274434,0.0484114, 0.1473367,-0.0369445,-0.0056403,-0.0690099,-0.0078254,-0.0072784,-0.01 25196,-0.1081637,-0.0022011,-0.0696436,-0.0482816,0.0354386,0.1054237, 0.0229433,-0.0212671,-0.0419283,0.1159135,0.0048734,-0.0759325,-0.0482 815,0.0354386,-0.1054237,0.0229433,-0.0212671,0.0419283,-0.1159135,-0. 0048735,-0.0759325,-0.0369445,-0.0056403,0.06901,-0.0078254,-0.0072784 ,0.0125196,0.1081637,0.0022011,-0.0696436,0.0115674,-0.2957342,-0.1025 097,-0.1238337,0.1309973,-0.1117654,-0.109189,-0.0456324,0.0804602,-0. 1059437,-0.0823299,-0.1545029,-0.1211884,-0.1734917,-0.0112599,-0.1673 212,-0.0127358,-0.0471963,-0.0028147,0.0692156,0.1061087,0.0343034,0.0 234929,0.0227115,0.1064276,0.0098847,-0.0668852,0.0391873,0.1338432,0. 0357968,0.103734,-0.0547439,0.0243555,0.046247,0.0277289,0.0642071,0.0 281569,0.0260116,0.1120028,0.0556953,0.0575438,-0.0132743,0.0933916,0. 0196477,-0.0323463,0.0115674,-0.2957343,0.1025097,-0.1238337,0.1309973 ,0.1117654,0.109189,0.0456324,0.0804602,-0.1059437,-0.0823299,0.154502 9,-0.1211884,-0.1734917,0.0112599,0.1673212,0.0127358,-0.0471963,-0.00 28147,0.0692156,-0.1061087,0.0343034,0.0234929,-0.0227115,-0.1064276,- 0.0098847,-0.0668852,0.0391873,0.1338432,-0.0357968,0.103734,-0.054743 9,-0.0243555,-0.046247,-0.0277289,0.0642071,0.0281569,0.0260116,-0.112 0028,0.0556953,0.0575438,0.0132743,-0.0933916,-0.0196477,-0.0323463|Po lar=45.8187528,-11.5633532,84.1215961,0.,0.,59.4048682|PG=C02 [X(C6H10 )]|NImag=0||0.52292623,-0.03069197,0.44148671,0.02165709,0.00716828,0. 59473862,-0.10822394,-0.04330585,-0.00098286,0.52292623,-0.04330585,-0 .12660057,-0.00027731,-0.03069197,0.44148671,0.00098286,0.00027731,-0. 07822894,-0.02165709,-0.00716828,0.59473862,-0.13644921,-0.00005157,-0 .11973239,-0.01112133,-0.00202654,-0.01517240,0.14739406,-0.00107634,- 0.04865463,-0.00321861,-0.01629837,-0.00270717,-0.02348897,0.00110267, 0.05674001,-0.12109754,-0.00240407,-0.22340110,0.00088969,-0.00009786, 0.00094688,0.13389924,0.00301592,0.23893727,-0.13793387,0.00394167,0.1 1711601,-0.01337413,-0.00287644,0.01630146,0.01268426,-0.00034102,-0.0 1527490,0.14932322,0.00523860,-0.04403020,-0.00434394,-0.01856372,-0.0 0219469,0.02394343,0.00030169,-0.00048891,-0.00026534,-0.00314302,0.05 577767,0.11525785,-0.00143284,-0.20998405,0.00011192,0.00028134,-0.000 35608,0.01602905,-0.00055183,-0.02118830,-0.13140126,0.00422334,0.2253 8260,-0.01337413,-0.00287644,-0.01630146,-0.13793387,0.00394167,-0.117 11601,-0.00139605,-0.00334397,0.00038701,0.00042462,0.00073218,0.00003 038,0.14932322,-0.01856372,-0.00219469,-0.02394343,0.00523860,-0.04403 020,0.00434394,-0.00335679,-0.00494674,0.00045729,0.00073218,0.0011390 2,0.00040075,-0.00314302,0.05577767,-0.00011192,-0.00028134,-0.0003560 8,-0.11525785,0.00143284,-0.20998405,0.00001194,0.00004905,0.00151986, -0.00003038,-0.00040075,0.00091951,0.13140126,-0.00422334,0.22538260,- 0.01112133,-0.00202654,0.01517240,-0.13644921,-0.00005157,0.11973239,0 .00030099,0.00079043,-0.00005245,-0.00139605,-0.00335679,-0.00001194,0 .01268426,0.00030169,-0.01602905,0.14739406,-0.01629837,-0.00270717,0. 02348897,-0.00107634,-0.04865463,0.00321861,0.00079043,0.00133054,-0.0 0046956,-0.00334397,-0.00494674,-0.00004905,-0.00034102,-0.00048891,0. 00055183,0.00110267,0.05674001,-0.00088969,0.00009786,0.00094688,0.121 09754,0.00240407,-0.22340110,0.00005245,0.00046956,0.00088167,-0.00038 701,-0.00045729,0.00151986,0.01527490,0.00026534,-0.02118830,-0.133899 24,-0.00301592,0.23893727,0.01573917,-0.01097460,-0.00062170,-0.127329 32,0.06559068,0.01259403,0.00014295,-0.00076028,0.00004904,0.00034883, -0.00073985,0.00024003,-0.01044412,0.01790715,0.00114605,-0.01204299,0 .01703278,0.00040113,0.35155247,0.01245454,-0.03440840,0.00197909,0.06 876952,-0.16435301,-0.00462069,0.00135499,0.00221074,0.00023248,0.0015 3985,0.00187450,-0.00067854,0.00266273,-0.00394654,0.00289374,0.000515 17,-0.00059461,-0.00045234,-0.13206114,0.59725055,-0.00092289,0.002659 70,-0.00072310,0.01118897,-0.00250428,-0.08823455,0.00041758,-0.001114 06,0.00023020,-0.00037728,0.00128024,0.00010631,-0.01623331,0.02578133 ,0.00159251,0.01661415,-0.02425586,-0.00110735,-0.16757940,-0.24397374 ,0.64547603,-0.00316724,0.00054408,-0.00016378,0.00434289,0.01680247,- 0.01325261,0.00040470,0.00038812,0.00028327,0.00024481,0.00017676,-0.0 0036267,-0.00158550,0.00241245,-0.00067722,0.00048962,-0.00017045,-0.0 0141279,-0.07839289,0.02585397,0.02136618,0.35823806,0.00352273,0.0003 4380,0.00047493,0.00479184,-0.02254953,0.02133328,-0.00028861,-0.00005 160,-0.00034054,-0.00025185,-0.00017445,0.00024487,0.00113130,-0.00202 042,-0.00037471,-0.00171792,0.00110147,0.00067660,0.02454002,-0.328018 36,0.24433145,-0.19602982,0.63442315,-0.00011327,-0.00305754,0.0001831 2,-0.00201271,0.00507600,0.00434931,0.00030100,0.00073691,0.00022542,- 0.00007822,-0.00004850,0.00013965,0.00142244,-0.00167046,0.00107230,0. 00016741,-0.00141598,0.00088415,0.02235452,0.24275100,-0.32564259,-0.1 8612255,-0.23798781,0.62355517,0.00006086,-0.00031333,-0.00010837,-0.0 0903356,0.00103069,0.01571609,0.00001268,-0.00002570,-0.00007135,0.000 52606,0.00049900,-0.00026406,0.00056239,-0.00074957,-0.00037834,-0.000 82707,0.00358465,0.00005796,-0.14373478,0.02104575,0.13339517,0.004262 33,0.00200266,0.00003926,0.14439766,0.00070093,0.00205640,-0.00073284, 0.01545797,-0.00099924,-0.02103437,-0.00011857,-0.00012876,-0.00003548 ,-0.00062810,-0.00039114,0.00062260,-0.00013349,0.00070147,0.00063636, 0.00324608,-0.00389273,0.00038484,0.02275812,-0.05633780,-0.01860115,- 0.01384744,0.00529664,0.02115096,-0.02813554,0.05433862,0.00004375,0.0 0039785,0.00019992,0.00042900,0.00147918,0.00082799,0.00000272,-0.0000 9238,-0.00009980,-0.00017781,-0.00049824,0.00018658,0.00052745,-0.0008 0397,0.00045655,0.00028176,0.00043665,0.00138889,0.13129384,-0.0159913 2,-0.22157126,0.01613944,-0.00240262,-0.01625895,-0.14852223,0.0135415 6,0.23466420,-0.00132521,0.00139159,-0.00047787,0.00794307,0.00409462, 0.00495714,-0.00014107,-0.00004241,-0.00000418,0.00005412,0.00002349,- 0.00006537,0.00084450,-0.00167953,-0.00001985,0.00018909,-0.00032898,- 0.00017601,0.00291121,-0.00130679,0.00099944,-0.14517317,0.14420208,0. 02362252,-0.00345960,-0.00310470,-0.00333348,0.14474317,-0.00013772,0. 00071013,0.00001026,0.00338011,0.00285333,0.00620134,-0.00011701,-0.00 005487,-0.00006586,-0.00001919,-0.00007199,0.00002355,0.00080265,-0.00 189802,0.00024765,-0.00028585,0.00027087,-0.00008681,0.01453054,-0.015 09066,-0.00416093,0.14225527,-0.23301984,-0.01375236,-0.00328163,-0.00 098619,-0.00188055,-0.15669465,0.24577296,-0.00150342,0.00123885,-0.00 014001,0.00609528,0.00417558,0.00072328,-0.00001295,0.00001490,0.00000 377,0.00000374,-0.00007660,-0.00006196,0.00006300,-0.00077190,0.000126 57,-0.00033941,0.00006657,0.00024357,-0.01496740,0.02052634,0.00480107 ,0.02557036,-0.01691732,-0.05499176,-0.00313983,-0.00217991,-0.0008048 4,-0.02555633,0.01265302,0.04918269,0.00070059,-0.00054574,0.00027068, -0.00375501,-0.00260976,-0.00418689,-0.00000039,-0.00008955,0.00001132 ,-0.00009061,0.00003469,0.00007909,-0.00018853,0.00090648,-0.00042763, 0.00035975,-0.00042157,0.00014884,0.00376179,0.00119281,0.00081626,-0. 14065914,0.01898055,0.14038174,0.00702625,0.00408172,0.00358926,-0.006 92966,-0.00040037,0.01338996,0.14001921,0.00033553,-0.00047193,0.00017 871,-0.00457780,-0.00048101,-0.00109547,0.00000661,-0.00004815,-0.0000 0935,0.00008092,0.00004529,-0.00007975,-0.00015420,0.00062511,-0.00039 860,0.00064524,-0.00008545,-0.00050464,-0.01346982,0.00552134,0.019784 40,0.02087777,-0.05467710,-0.01130046,0.00421324,0.00019561,0.00586197 ,0.01301992,0.00145371,-0.01921138,-0.02090015,0.04805930,0.00019733,- 0.00026664,0.00031828,-0.00220040,-0.00382906,-0.00121958,0.00006216,0 .00000215,-0.00000458,-0.00016439,-0.00022369,0.00011225,-0.00024961,0 .00059764,-0.00002430,-0.00086551,0.00099126,0.00053945,0.01554395,-0. 00201057,-0.01588239,0.13830553,-0.00882250,-0.23375532,0.00350695,0.0 0593076,0.00095072,0.00004437,0.00089781,0.00083803,-0.15406278,0.0067 9533,0.24806108,-0.12732932,0.06559068,-0.01259403,0.01573917,-0.01097 460,0.00062170,-0.01204299,0.01703278,-0.00040113,-0.01044412,0.017907 15,-0.00114605,0.00034883,-0.00073985,-0.00024003,0.00014295,-0.000760 28,-0.00004904,-0.00427003,-0.00288163,0.00038099,0.00124556,-0.001183 69,-0.00010590,0.00025890,-0.00017715,-0.00028058,0.00058006,0.0000044 1,0.00061185,-0.00032682,-0.00011553,-0.00015228,0.35155247,0.06876952 ,-0.16435301,0.00462069,0.01245454,-0.03440840,-0.00197909,0.00051517, -0.00059461,0.00045234,0.00266273,-0.00394654,-0.00289374,0.00153985,0 .00187450,0.00067854,0.00135499,0.00221074,-0.00023248,-0.00288163,-0. 00366640,0.00091124,0.00059971,-0.00035035,-0.00039728,0.00017834,-0.0 0000292,-0.00011544,0.00025412,0.00001637,0.00031714,-0.00017195,-0.00 010446,-0.00006019,-0.13206114,0.59725055,-0.01118897,0.00250428,-0.08 823455,0.00092289,-0.00265970,-0.00072310,-0.01661415,0.02425586,-0.00 110735,0.01623331,-0.02578133,0.00159251,0.00037728,-0.00128024,0.0001 0631,-0.00041758,0.00111406,0.00023020,-0.00038099,-0.00091124,0.00024 851,0.00022463,-0.00009772,0.00042091,-0.00020850,0.00031784,0.0001328 2,0.00006933,-0.00005438,0.00009103,-0.00001961,-0.00002739,0.00006186 ,0.16757940,0.24397374,0.64547603,0.00434289,0.01680247,0.01325261,-0. 00316724,0.00054408,0.00016378,0.00048962,-0.00017045,0.00141279,-0.00 158550,0.00241245,0.00067722,0.00024481,0.00017676,0.00036267,0.000404 70,0.00038812,-0.00028327,0.00124556,0.00059971,-0.00022463,-0.0002289 6,0.00025171,0.00007102,0.00004064,-0.00013926,-0.00002090,-0.00014249 ,-0.00003011,-0.00015688,0.00008079,0.00005477,0.00000455,-0.07839289, 0.02585397,-0.02136618,0.35823806,0.00479184,-0.02254953,-0.02133328,0 .00352273,0.00034380,-0.00047493,-0.00171792,0.00110147,-0.00067660,0. 00113130,-0.00202042,0.00037471,-0.00025185,-0.00017445,-0.00024487,-0 .00028861,-0.00005160,0.00034054,-0.00118369,-0.00035035,0.00009772,0. 00025171,-0.00030704,-0.00000573,-0.00002158,0.00003650,-0.00000337,0. 00013145,-0.00000614,0.00014408,-0.00006085,-0.00002674,-0.00001706,0. 02454002,-0.32801836,-0.24433145,-0.19602982,0.63442315,0.00201271,-0. 00507600,0.00434931,0.00011327,0.00305754,0.00018312,-0.00016741,0.001 41598,0.00088415,-0.00142244,0.00167046,0.00107230,0.00007822,0.000048 50,0.00013965,-0.00030100,-0.00073691,0.00022542,0.00010590,0.00039728 ,0.00042091,-0.00007102,0.00000573,-0.00013248,-0.00005926,0.00004482, -0.00001914,-0.00005656,0.00001797,-0.00003954,0.00004306,0.00001596,0 .00000976,-0.02235452,-0.24275100,-0.32564259,0.18612255,0.23798781,0. 62355517,-0.00903356,0.00103069,-0.01571609,0.00006086,-0.00031333,0.0 0010837,-0.00082707,0.00358465,-0.00005796,0.00056239,-0.00074957,0.00 037834,0.00052606,0.00049900,0.00026406,0.00001268,-0.00002570,0.00007 135,0.00025890,0.00017834,0.00020850,0.00004064,-0.00002158,0.00005926 ,-0.00003415,-0.00000450,-0.00001140,-0.00006253,-0.00002132,-0.000035 80,0.00000393,-0.00000114,0.00001070,-0.14373478,0.02104575,-0.1333951 7,0.00426233,0.00200266,-0.00003926,0.14439766,0.01545797,-0.00099924, 0.02103437,0.00070093,0.00205640,0.00073284,0.00324608,-0.00389273,-0. 00038484,-0.00013349,0.00070147,-0.00063636,-0.00062810,-0.00039114,-0 .00062260,-0.00011857,-0.00012876,0.00003548,-0.00017715,-0.00000292,- 0.00031784,-0.00013926,0.00003650,-0.00004482,-0.00000450,0.00005565,0 .00004895,0.00003272,0.00005708,0.00000135,0.00001120,0.00000080,-0.00 000431,0.02275812,-0.05633780,0.01860115,-0.01384744,0.00529664,-0.021 15096,-0.02813554,0.05433862,-0.00042900,-0.00147918,0.00082799,-0.000 04375,-0.00039785,0.00019992,-0.00028176,-0.00043665,0.00138889,-0.000 52745,0.00080397,0.00045655,0.00017781,0.00049824,0.00018658,-0.000002 72,0.00009238,-0.00009980,0.00028058,0.00011544,0.00013282,0.00002090, 0.00000337,-0.00001914,0.00001140,-0.00004895,-0.00002341,-0.00004963, -0.00003175,-0.00003562,0.00001045,0.00001003,0.00000534,-0.13129384,0 .01599132,-0.22157126,-0.01613944,0.00240262,-0.01625895,0.14852223,-0 .01354156,0.23466420,0.00794307,0.00409462,-0.00495714,-0.00132521,0.0 0139159,0.00047787,0.00018909,-0.00032898,0.00017601,0.00084450,-0.001 67953,0.00001985,0.00005412,0.00002349,0.00006537,-0.00014107,-0.00004 241,0.00000418,0.00058006,0.00025412,-0.00006933,-0.00014249,0.0001314 5,0.00005656,-0.00006253,0.00003272,0.00004963,-0.00006599,-0.00000030 ,-0.00006955,0.00003449,0.00000735,0.00002308,0.00291121,-0.00130679,- 0.00099944,-0.14517317,0.14420208,-0.02362252,-0.00345960,-0.00310470, 0.00333348,0.14474317,0.00338011,0.00285333,-0.00620134,-0.00013772,0. 00071013,-0.00001026,-0.00028585,0.00027087,0.00008681,0.00080265,-0.0 0189802,-0.00024765,-0.00001919,-0.00007199,-0.00002355,-0.00011701,-0 .00005487,0.00006586,0.00000441,0.00001637,0.00005438,-0.00003011,-0.0 0000614,-0.00001797,-0.00002132,0.00005708,0.00003175,-0.00000030,-0.0 0001658,-0.00000079,0.00001519,0.00000982,0.00001974,0.01453054,-0.015 09066,0.00416093,0.14225527,-0.23301984,0.01375236,-0.00328163,-0.0009 8619,0.00188055,-0.15669465,0.24577296,-0.00609528,-0.00417558,0.00072 328,0.00150342,-0.00123885,-0.00014001,0.00033941,-0.00006657,0.000243 57,-0.00006300,0.00077190,0.00012657,-0.00000374,0.00007660,-0.0000619 6,0.00001295,-0.00001490,0.00000377,-0.00061185,-0.00031714,0.00009103 ,0.00015688,-0.00014408,-0.00003954,0.00003580,-0.00000135,-0.00003562 ,0.00006955,0.00000079,0.00008031,-0.00004739,-0.00002006,-0.00001660, 0.01496740,-0.02052634,0.00480107,-0.02557036,0.01691732,-0.05499176,0 .00313983,0.00217991,-0.00080484,0.02555633,-0.01265302,0.04918269,-0. 00375501,-0.00260976,0.00418689,0.00070059,-0.00054574,-0.00027068,0.0 0035975,-0.00042157,-0.00014884,-0.00018853,0.00090648,0.00042763,-0.0 0009061,0.00003469,-0.00007909,-0.00000039,-0.00008955,-0.00001132,-0. 00032682,-0.00017195,0.00001961,0.00008079,-0.00006085,-0.00004306,0.0 0000393,0.00001120,-0.00001045,0.00003449,0.00001519,0.00004739,-0.000 03665,-0.00002270,-0.00000364,0.00376179,0.00119281,-0.00081626,-0.140 65914,0.01898055,-0.14038174,0.00702625,0.00408172,-0.00358926,-0.0069 2966,-0.00040037,-0.01338996,0.14001921,-0.00457780,-0.00048101,0.0010 9547,0.00033553,-0.00047193,-0.00017871,0.00064524,-0.00008545,0.00050 464,-0.00015420,0.00062511,0.00039860,0.00008092,0.00004529,0.00007975 ,0.00000661,-0.00004815,0.00000935,-0.00011553,-0.00010446,0.00002739, 0.00005477,-0.00002674,-0.00001596,-0.00000114,0.00000080,-0.00001003, 0.00000735,0.00000982,0.00002006,-0.00002270,-0.00001617,-0.00000068,- 0.01346982,0.00552134,-0.01978440,0.02087777,-0.05467710,0.01130046,0. 00421324,0.00019561,-0.00586197,0.01301992,0.00145371,0.01921138,-0.02 090015,0.04805930,0.00220040,0.00382906,-0.00121958,-0.00019733,0.0002 6664,0.00031828,0.00086551,-0.00099126,0.00053945,0.00024961,-0.000597 64,-0.00002430,0.00016439,0.00022369,0.00011225,-0.00006216,-0.0000021 5,-0.00000458,0.00015228,0.00006019,0.00006186,-0.00000455,0.00001706, 0.00000976,-0.00001070,0.00000431,0.00000534,-0.00002308,-0.00001974,- 0.00001660,0.00000364,0.00000068,0.00000601,-0.01554395,0.00201057,-0. 01588239,-0.13830553,0.00882250,-0.23375532,-0.00350695,-0.00593076,0. 00095072,-0.00004437,-0.00089781,0.00083803,0.15406278,-0.00679533,0.2 4806108||-0.00002771,0.00000494,0.00000636,0.00002771,-0.00000494,0.00 000636,0.00000579,0.00000184,-0.00000005,0.00000092,0.00000551,0.00000 026,-0.00000092,-0.00000551,0.00000026,-0.00000579,-0.00000184,-0.0000 0005,-0.00001673,0.00001030,-0.00001943,-0.00001032,-0.00001150,0.0000 1149,0.00000617,-0.00000396,0.00000784,0.00000637,0.00000687,-0.000005 32,0.00000713,0.00000251,-0.00000116,0.00001673,-0.00001030,-0.0000194 3,0.00001032,0.00001150,0.00001149,-0.00000617,0.00000396,0.00000784,- 0.00000637,-0.00000687,-0.00000532,-0.00000713,-0.00000251,-0.00000116 |||@ ERWIN WITH HIS PSI CAN DO CALCULATIONS QUITE A FEW. BUT ONE THING HAS NOT BEEN SEEN JUST WHAT DOES PSI REALLY MEAN. -- WALTER HUCKEL, TRANS. BY FELIX BLOCH Job cpu time: 0 days 0 hours 1 minutes 29.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 28 10:02:49 2013.