Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/65046/Gau-4370.inp -scrdir=/home/scan-user-1/run/65046/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 4371. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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 C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 31-Oct-2012 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2855575.cx1b/rwf ---------------------------------------- # freq rb3lyp/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=-5,116=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; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 1.57731 -0.69234 -0.22781 H 2.07681 -1.23572 0.56921 C 1.57685 0.69355 -0.22688 H 1.47381 1.23736 -1.15903 H 2.07469 1.2359 0.57167 H 1.47415 -1.23463 -1.16095 C -1.32272 -0.70443 -0.28947 C -1.32324 0.70285 -0.28986 H -1.87025 -1.21454 -1.08077 H -1.872 1.21216 -1.08081 C -0.44799 1.43738 0.48919 H -0.12698 1.06959 1.45708 H -0.39553 2.51749 0.37763 C -0.44625 -1.43739 0.48976 H -0.12578 -1.06752 1.45691 H -0.39267 -2.51776 0.37945 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 1.577307 -0.692345 -0.227808 2 1 0 2.076812 -1.235724 0.569212 3 6 0 1.576852 0.693549 -0.226879 4 1 0 1.473814 1.237358 -1.159029 5 1 0 2.074690 1.235902 0.571671 6 1 0 1.474146 -1.234627 -1.160955 7 6 0 -1.322720 -0.704428 -0.289469 8 6 0 -1.323241 0.702849 -0.289858 9 1 0 -1.870245 -1.214537 -1.080771 10 1 0 -1.871999 1.212156 -1.080810 11 6 0 -0.447988 1.437378 0.489188 12 1 0 -0.126975 1.069595 1.457083 13 1 0 -0.395526 2.517494 0.377627 14 6 0 -0.446254 -1.437394 0.489760 15 1 0 -0.125781 -1.067521 1.456912 16 1 0 -0.392673 -2.517757 0.379455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086281 0.000000 3 C 1.385895 2.146116 0.000000 4 H 2.145142 3.076777 1.084089 0.000000 5 H 2.145855 2.471628 1.086126 1.832042 0.000000 6 H 1.084193 1.832125 2.144973 2.471985 3.076712 7 C 2.900708 3.546326 3.219593 3.513868 4.006100 8 C 3.219254 4.007047 2.900792 2.977360 3.545745 9 H 3.589687 4.278101 4.031428 4.147366 4.929273 10 H 4.031433 4.930294 3.590644 3.346822 4.278739 11 C 3.025165 3.677838 2.272886 2.539675 2.532055 12 H 2.974537 3.310511 2.424905 3.071597 2.378853 13 H 3.815978 4.498422 2.753630 2.737607 2.789641 14 C 2.272621 2.532359 3.024475 3.682318 3.675375 15 H 2.424778 2.380697 2.972453 3.835924 3.306279 16 H 2.753493 2.788902 3.815647 4.466720 4.496085 6 7 8 9 10 6 H 0.000000 7 C 2.977090 0.000000 8 C 3.512549 1.407278 0.000000 9 H 3.345413 1.089107 2.145024 0.000000 10 H 4.146066 2.145046 1.089098 2.426694 0.000000 11 C 3.682008 2.441064 1.382936 3.394148 2.131531 12 H 3.837596 2.761775 2.148803 3.833660 3.083234 13 H 4.465571 3.418404 2.144557 4.269635 2.451717 14 C 2.540455 1.382979 2.440810 2.131663 3.394047 15 H 3.072607 2.148103 2.760313 3.082954 3.832263 16 H 2.739398 2.144903 3.418514 2.452317 4.270015 11 12 13 14 15 11 C 0.000000 12 H 1.084036 0.000000 13 H 1.087129 1.825858 0.000000 14 C 2.874772 2.706038 3.956803 0.000000 15 H 2.704593 2.137116 3.753658 1.083924 0.000000 16 H 3.957043 3.755125 5.035252 1.087300 1.826289 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 1.577307 -0.692345 -0.227808 2 1 0 2.076812 -1.235724 0.569212 3 6 0 1.576852 0.693549 -0.226879 4 1 0 1.473814 1.237358 -1.159029 5 1 0 2.074690 1.235902 0.571671 6 1 0 1.474146 -1.234627 -1.160955 7 6 0 -1.322720 -0.704428 -0.289469 8 6 0 -1.323241 0.702849 -0.289858 9 1 0 -1.870245 -1.214537 -1.080771 10 1 0 -1.871999 1.212156 -1.080810 11 6 0 -0.447988 1.437378 0.489188 12 1 0 -0.126975 1.069595 1.457083 13 1 0 -0.395526 2.517494 0.377627 14 6 0 -0.446254 -1.437394 0.489760 15 1 0 -0.125781 -1.067521 1.456912 16 1 0 -0.392673 -2.517757 0.379455 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3403112 3.4569458 2.2547002 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9692979697 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757947. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543896322 A.U. after 12 cycles Convg = 0.8961D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.15D+02 7.24D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.23D+01 7.06D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 7.85D-02 6.85D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 9.19D-05 1.88D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 5.16D-08 4.90D-05. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.20D-11 8.39D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.85D-14 2.05D-08. Inverted reduced A of dimension 263 with in-core refinement. Isotropic polarizability for W= 0.000000 69.11 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18527 -10.18526 -10.18095 -10.18036 -10.17571 Alpha occ. eigenvalues -- -10.17521 -0.80026 -0.73935 -0.71082 -0.61714 Alpha occ. eigenvalues -- -0.57584 -0.51484 -0.48499 -0.45843 -0.42157 Alpha occ. eigenvalues -- -0.40128 -0.39995 -0.36126 -0.35005 -0.33747 Alpha occ. eigenvalues -- -0.33504 -0.22106 -0.21897 Alpha virt. eigenvalues -- -0.00863 0.01958 0.09612 0.10981 0.12507 Alpha virt. eigenvalues -- 0.14392 0.14673 0.15219 0.17258 0.20357 Alpha virt. eigenvalues -- 0.20555 0.23971 0.25002 0.29354 0.32430 Alpha virt. eigenvalues -- 0.36491 0.43182 0.46594 0.50500 0.52398 Alpha virt. eigenvalues -- 0.55563 0.57715 0.58425 0.61579 0.62705 Alpha virt. eigenvalues -- 0.64313 0.65790 0.67228 0.67545 0.73020 Alpha virt. eigenvalues -- 0.74529 0.82104 0.85464 0.86439 0.86467 Alpha virt. eigenvalues -- 0.86720 0.88488 0.89383 0.93860 0.95407 Alpha virt. eigenvalues -- 0.96132 0.98973 1.00755 1.05950 1.07036 Alpha virt. eigenvalues -- 1.11154 1.16085 1.23206 1.28860 1.38665 Alpha virt. eigenvalues -- 1.39802 1.49552 1.52967 1.60914 1.61216 Alpha virt. eigenvalues -- 1.73951 1.76517 1.82997 1.92146 1.93232 Alpha virt. eigenvalues -- 1.96084 1.97567 1.99278 2.03558 2.05340 Alpha virt. eigenvalues -- 2.09039 2.13049 2.19540 2.19774 2.25204 Alpha virt. eigenvalues -- 2.27780 2.27843 2.43199 2.52860 2.57663 Alpha virt. eigenvalues -- 2.60468 2.60928 2.67152 2.70080 2.87024 Alpha virt. eigenvalues -- 3.05014 4.12009 4.22893 4.27925 4.28733 Alpha virt. eigenvalues -- 4.43244 4.53693 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.022837 0.376837 0.570524 -0.034287 -0.038197 0.382161 2 H 0.376837 0.570602 -0.038170 0.004826 -0.008123 -0.042378 3 C 0.570524 -0.038170 5.022867 0.382207 0.376847 -0.034310 4 H -0.034287 0.004826 0.382207 0.553246 -0.042379 -0.007937 5 H -0.038197 -0.008123 0.376847 -0.042379 0.570651 0.004832 6 H 0.382161 -0.042378 -0.034310 -0.007937 0.004832 0.553369 7 C -0.013593 0.000308 -0.022193 0.000447 0.000523 -0.002501 8 C -0.022161 0.000521 -0.013564 -0.002518 0.000310 0.000447 9 H 0.000597 -0.000044 -0.000101 -0.000006 0.000006 0.000400 10 H -0.000099 0.000006 0.000603 0.000397 -0.000044 -0.000006 11 C -0.014165 0.000868 0.090351 -0.006982 -0.008608 0.000597 12 H -0.006315 0.000430 -0.013399 0.000912 -0.002767 -0.000001 13 H 0.000936 -0.000025 -0.004583 -0.000780 0.000388 -0.000023 14 C 0.090442 -0.008612 -0.014180 0.000601 0.000864 -0.006984 15 H -0.013413 -0.002762 -0.006345 -0.000001 0.000435 0.000917 16 H -0.004585 0.000385 0.000937 -0.000024 -0.000025 -0.000779 7 8 9 10 11 12 1 C -0.013593 -0.022161 0.000597 -0.000099 -0.014165 -0.006315 2 H 0.000308 0.000521 -0.000044 0.000006 0.000868 0.000430 3 C -0.022193 -0.013564 -0.000101 0.000603 0.090351 -0.013399 4 H 0.000447 -0.002518 -0.000006 0.000397 -0.006982 0.000912 5 H 0.000523 0.000310 0.000006 -0.000044 -0.008608 -0.002767 6 H -0.002501 0.000447 0.000400 -0.000006 0.000597 -0.000001 7 C 4.788984 0.546240 0.369498 -0.045289 -0.043024 -0.013369 8 C 0.546240 4.789020 -0.045299 0.369502 0.564675 -0.029616 9 H 0.369498 -0.045299 0.617496 -0.008006 0.006655 -0.000012 10 H -0.045289 0.369502 -0.008006 0.617449 -0.059626 0.005452 11 C -0.043024 0.564675 0.006655 -0.059626 5.097669 0.370676 12 H -0.013369 -0.029616 -0.000012 0.005452 0.370676 0.564514 13 H 0.005465 -0.026887 -0.000159 -0.007317 0.362297 -0.043192 14 C 0.564733 -0.043036 -0.059636 0.006652 -0.030602 0.005814 15 H -0.029627 -0.013430 0.005459 -0.000012 0.005862 0.005133 16 H -0.026901 0.005468 -0.007312 -0.000159 0.000389 -0.000091 13 14 15 16 1 C 0.000936 0.090442 -0.013413 -0.004585 2 H -0.000025 -0.008612 -0.002762 0.000385 3 C -0.004583 -0.014180 -0.006345 0.000937 4 H -0.000780 0.000601 -0.000001 -0.000024 5 H 0.000388 0.000864 0.000435 -0.000025 6 H -0.000023 -0.006984 0.000917 -0.000779 7 C 0.005465 0.564733 -0.029627 -0.026901 8 C -0.026887 -0.043036 -0.013430 0.005468 9 H -0.000159 -0.059636 0.005459 -0.007312 10 H -0.007317 0.006652 -0.000012 -0.000159 11 C 0.362297 -0.030602 0.005862 0.000389 12 H -0.043192 0.005814 0.005133 -0.000091 13 H 0.573301 0.000390 -0.000092 -0.000007 14 C 0.000390 5.097464 0.370651 0.362295 15 H -0.000092 0.370651 0.564566 -0.043149 16 H -0.000007 0.362295 -0.043149 0.573277 Mulliken atomic charges: 1 1 C -0.297518 2 H 0.145331 3 C -0.297490 4 H 0.152278 5 H 0.145287 6 H 0.152196 7 C -0.079701 8 C -0.079671 9 H 0.120464 10 H 0.120501 11 C -0.337029 12 H 0.155832 13 H 0.140289 14 C -0.336855 15 H 0.155808 16 H 0.140280 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000009 3 C 0.000075 7 C 0.040763 8 C 0.040829 11 C -0.040909 14 C -0.040768 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.008271 2 H 0.004402 3 C -0.008524 4 H -0.004962 5 H 0.004342 6 H -0.005154 7 C -0.060754 8 C -0.060309 9 H 0.005089 10 H 0.005022 11 C 0.066700 12 H -0.004369 13 H 0.002125 14 C 0.066938 15 H -0.004487 16 H 0.002212 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.009023 2 H 0.000000 3 C -0.009144 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 C -0.055665 8 C -0.055287 9 H 0.000000 10 H 0.000000 11 C 0.064456 12 H 0.000000 13 H 0.000000 14 C 0.064662 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 615.2872 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3937 Y= 0.0008 Z= 0.0064 Tot= 0.3938 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.6368 YY= -35.6256 ZZ= -36.7008 XY= -0.0038 XZ= 2.5902 YZ= 0.0016 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9824 YY= 2.0288 ZZ= 0.9536 XY= -0.0038 XZ= 2.5902 YZ= 0.0016 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6484 YYY= 0.0004 ZZZ= 0.1714 XYY= 1.1186 XXY= -0.0044 XXZ= -1.8808 XZZ= 1.1890 YZZ= 0.0054 YYZ= -1.1657 XYZ= -0.0009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -429.3428 YYYY= -313.6034 ZZZZ= -102.5646 XXXY= -0.0390 XXXZ= 16.8297 YYYX= -0.0109 YYYZ= -0.0133 ZZZX= 2.7356 ZZZY= 0.0107 XXYY= -122.3165 XXZZ= -82.8378 YYZZ= -71.9654 XXYZ= -0.0027 YYXZ= 4.1467 ZZXY= 0.0044 N-N= 2.239692979697D+02 E-N=-9.900636151287D+02 KE= 2.321604223953D+02 Exact polarizability: 76.076 -0.006 80.749 6.791 0.007 50.519 Approx polarizability: 130.565 -0.002 137.856 12.386 0.015 74.207 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 --- -524.5080 -9.2841 0.0004 0.0007 0.0007 7.7181 Low frequencies --- 19.4204 135.4083 203.8063 ****** 1 imaginary frequencies (negative Signs) ****** 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 -- -524.5077 135.3487 203.7922 Red. masses -- 8.2374 2.1632 3.9576 Frc consts -- 1.3352 0.0233 0.0968 IR Inten -- 5.7955 0.7172 1.0004 Atom AN X Y Z X Y Z X Y Z 1 6 0.38 0.10 -0.12 0.09 0.05 0.16 0.06 0.16 -0.12 2 1 -0.09 -0.05 0.06 0.06 0.29 0.35 0.04 0.03 -0.20 3 6 0.38 -0.10 -0.12 -0.09 0.05 -0.16 -0.06 0.16 0.12 4 1 -0.13 0.04 0.02 -0.21 -0.20 -0.29 0.08 0.29 0.18 5 1 -0.09 0.05 0.06 -0.06 0.29 -0.35 -0.04 0.02 0.20 6 1 -0.13 -0.04 0.02 0.20 -0.20 0.29 -0.08 0.29 -0.18 7 6 -0.01 -0.07 0.02 -0.02 0.02 -0.04 -0.10 -0.05 0.06 8 6 -0.01 0.07 0.02 0.02 0.02 0.04 0.10 -0.05 -0.06 9 1 0.09 0.01 -0.09 -0.03 0.09 -0.08 -0.21 -0.04 0.13 10 1 0.09 -0.01 -0.09 0.03 0.09 0.08 0.20 -0.04 -0.13 11 6 -0.36 0.12 0.11 0.09 -0.06 0.05 0.22 -0.12 -0.11 12 1 0.18 -0.03 -0.14 0.10 -0.13 0.02 0.00 -0.07 -0.01 13 1 -0.24 0.10 0.06 0.10 -0.05 0.13 0.31 -0.13 -0.15 14 6 -0.36 -0.12 0.11 -0.09 -0.06 -0.05 -0.22 -0.12 0.11 15 1 0.18 0.03 -0.14 -0.10 -0.13 -0.02 0.00 -0.07 0.01 16 1 -0.24 -0.10 0.06 -0.10 -0.06 -0.13 -0.31 -0.13 0.15 4 5 6 A A A Frequencies -- 284.2803 376.8025 404.4784 Red. masses -- 2.7206 2.5718 2.8896 Frc consts -- 0.1295 0.2151 0.2785 IR Inten -- 0.3311 0.1086 2.3354 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 0.07 -0.08 0.00 0.01 0.25 -0.10 -0.07 2 1 -0.01 0.00 0.14 -0.04 0.01 -0.01 0.31 -0.04 -0.06 3 6 0.10 0.00 0.07 -0.08 0.00 0.01 -0.25 -0.10 0.07 4 1 0.27 -0.01 0.05 -0.11 -0.01 0.01 -0.35 -0.08 0.09 5 1 -0.01 0.00 0.14 -0.04 -0.01 -0.01 -0.31 -0.04 0.07 6 1 0.27 0.01 0.05 -0.11 0.01 0.01 0.35 -0.08 -0.09 7 6 -0.16 0.00 0.09 0.10 0.00 0.05 -0.02 0.06 0.05 8 6 -0.16 0.00 0.09 0.10 0.00 0.05 0.02 0.06 -0.05 9 1 -0.37 0.03 0.22 0.15 0.12 -0.06 -0.14 0.02 0.16 10 1 -0.37 -0.03 0.22 0.15 -0.12 -0.06 0.15 0.02 -0.16 11 6 0.05 0.04 -0.16 -0.02 0.22 -0.03 -0.04 0.04 0.02 12 1 0.14 0.14 -0.15 0.00 0.47 0.06 -0.29 0.09 0.13 13 1 0.03 0.03 -0.28 -0.06 0.20 -0.33 0.12 0.02 -0.07 14 6 0.05 -0.04 -0.16 -0.02 -0.22 -0.03 0.04 0.04 -0.02 15 1 0.14 -0.14 -0.15 0.01 -0.47 0.06 0.29 0.09 -0.13 16 1 0.03 -0.03 -0.28 -0.06 -0.20 -0.33 -0.12 0.02 0.07 7 8 9 A A A Frequencies -- 490.3260 591.0435 623.3084 Red. masses -- 2.5096 2.0011 1.0935 Frc consts -- 0.3555 0.4119 0.2503 IR Inten -- 0.6142 0.0129 1.6096 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.03 0.05 0.00 0.00 0.00 0.03 0.00 0.05 2 1 -0.08 0.06 0.07 0.02 -0.01 -0.02 0.44 -0.06 -0.24 3 6 0.09 0.03 -0.05 0.00 0.00 0.00 0.03 0.00 0.05 4 1 0.03 0.00 -0.06 0.03 0.00 0.00 -0.47 -0.06 0.07 5 1 0.08 0.06 -0.07 -0.02 -0.01 0.02 0.45 0.06 -0.24 6 1 -0.03 0.00 0.06 -0.03 0.00 0.00 -0.47 0.06 0.07 7 6 -0.14 0.00 0.14 0.10 0.11 0.11 -0.02 0.00 -0.01 8 6 0.14 0.00 -0.14 -0.10 0.11 -0.11 -0.02 0.00 -0.01 9 1 -0.40 -0.04 0.34 0.21 0.02 0.10 -0.04 -0.01 0.00 10 1 0.40 -0.04 -0.34 -0.21 0.02 -0.10 -0.04 0.01 0.00 11 6 -0.08 -0.02 0.09 -0.03 -0.07 -0.06 0.00 0.00 -0.02 12 1 -0.31 -0.09 0.14 -0.07 -0.48 -0.21 -0.02 0.02 0.00 13 1 0.06 -0.03 0.09 0.12 -0.04 0.33 0.02 -0.01 -0.06 14 6 0.08 -0.02 -0.09 0.03 -0.07 0.06 0.00 0.00 -0.02 15 1 0.31 -0.09 -0.14 0.08 -0.47 0.21 -0.02 -0.02 0.00 16 1 -0.06 -0.03 -0.09 -0.13 -0.04 -0.33 0.02 0.01 -0.06 10 11 12 A A A Frequencies -- 696.5502 782.2452 814.9087 Red. masses -- 1.2071 1.5041 1.1176 Frc consts -- 0.3451 0.5423 0.4373 IR Inten -- 24.2056 0.5048 0.1705 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.02 0.04 -0.01 -0.01 -0.02 0.04 0.02 2 1 -0.02 -0.01 0.00 0.10 -0.01 -0.05 -0.34 -0.14 0.09 3 6 0.02 0.00 -0.02 -0.04 -0.01 0.01 -0.02 -0.04 0.02 4 1 0.02 0.00 -0.01 -0.02 0.02 0.03 -0.33 -0.05 0.06 5 1 -0.02 0.01 0.00 -0.10 -0.01 0.05 -0.34 0.14 0.09 6 1 0.02 0.00 -0.01 0.02 0.01 -0.03 -0.33 0.05 0.06 7 6 -0.07 0.00 0.04 -0.12 -0.03 0.06 0.02 -0.03 0.01 8 6 -0.07 0.00 0.04 0.12 -0.03 -0.06 0.02 0.03 0.01 9 1 0.37 0.05 -0.29 0.12 0.02 -0.14 0.03 -0.02 0.01 10 1 0.37 -0.05 -0.29 -0.12 0.02 0.14 0.03 0.02 0.01 11 6 0.00 -0.04 0.01 0.01 0.04 -0.02 0.00 -0.01 -0.02 12 1 -0.19 0.11 0.14 0.30 -0.13 -0.18 0.31 -0.15 -0.19 13 1 0.33 -0.09 -0.28 -0.42 0.10 0.31 0.27 -0.04 -0.06 14 6 0.00 0.04 0.01 -0.01 0.04 0.02 0.00 0.01 -0.02 15 1 -0.19 -0.11 0.14 -0.30 -0.13 0.19 0.31 0.15 -0.19 16 1 0.32 0.09 -0.28 0.42 0.10 -0.31 0.27 0.04 -0.06 13 14 15 A A A Frequencies -- 854.8919 909.9481 951.5042 Red. masses -- 1.0297 1.1534 1.3776 Frc consts -- 0.4434 0.5627 0.7349 IR Inten -- 0.2475 13.7876 17.0366 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.02 0.07 0.01 -0.02 -0.02 -0.01 0.01 2 1 0.12 0.43 0.18 -0.34 -0.11 0.14 0.14 0.04 -0.05 3 6 -0.01 -0.01 -0.03 -0.07 0.01 0.02 -0.02 0.01 0.01 4 1 -0.08 0.43 0.25 0.36 -0.12 -0.11 0.09 -0.04 -0.03 5 1 0.12 -0.43 0.18 0.34 -0.11 -0.14 0.14 -0.04 -0.05 6 1 -0.08 -0.43 0.24 -0.36 -0.12 0.11 0.09 0.04 -0.03 7 6 0.00 -0.01 0.00 0.02 0.00 -0.01 -0.06 -0.06 0.03 8 6 0.00 0.01 0.00 -0.02 0.00 0.01 -0.06 0.06 0.03 9 1 0.00 -0.01 0.00 -0.03 -0.03 0.05 0.22 0.10 -0.27 10 1 0.00 0.01 0.00 0.03 -0.03 -0.05 0.23 -0.10 -0.27 11 6 0.00 0.00 0.00 0.03 0.00 -0.01 0.03 0.09 -0.03 12 1 0.07 -0.03 -0.04 -0.26 0.05 0.12 0.04 -0.28 -0.18 13 1 0.08 -0.01 -0.03 -0.27 0.04 0.16 0.08 0.13 0.42 14 6 0.00 0.00 0.00 -0.03 0.00 0.01 0.03 -0.09 -0.03 15 1 0.07 0.03 -0.04 0.26 0.05 -0.12 0.04 0.28 -0.18 16 1 0.08 0.01 -0.03 0.27 0.04 -0.16 0.08 -0.13 0.42 16 17 18 A A A Frequencies -- 971.2776 984.2886 992.3304 Red. masses -- 1.2863 1.3200 1.1311 Frc consts -- 0.7150 0.7535 0.6562 IR Inten -- 0.1599 2.8409 1.9308 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.05 -0.02 0.04 0.05 0.00 0.04 2 1 0.05 0.01 -0.03 0.38 0.07 -0.17 0.30 -0.05 -0.16 3 6 0.00 0.00 -0.01 0.05 -0.02 -0.04 -0.05 0.00 -0.04 4 1 0.11 -0.04 -0.05 -0.07 0.07 0.03 0.53 0.00 -0.11 5 1 0.05 -0.01 -0.03 -0.39 0.07 0.17 -0.30 -0.05 0.16 6 1 0.10 0.04 -0.04 0.07 0.07 -0.03 -0.53 0.00 0.11 7 6 0.00 -0.05 -0.06 0.04 0.01 -0.05 0.00 0.00 -0.01 8 6 0.00 0.05 -0.06 -0.04 0.01 0.05 0.00 0.00 0.01 9 1 -0.30 -0.07 0.16 -0.25 -0.04 0.18 -0.12 0.01 0.07 10 1 -0.31 0.07 0.16 0.25 -0.03 -0.18 0.12 0.00 -0.07 11 6 -0.02 0.07 0.05 0.06 0.00 -0.04 -0.03 0.01 0.02 12 1 -0.20 -0.06 0.07 -0.23 0.02 0.07 0.18 -0.05 -0.08 13 1 0.55 0.03 -0.01 -0.32 0.04 0.19 0.14 -0.01 -0.05 14 6 -0.01 -0.06 0.05 -0.06 -0.01 0.04 0.03 0.01 -0.02 15 1 -0.20 0.06 0.07 0.22 0.02 -0.07 -0.18 -0.05 0.07 16 1 0.54 -0.03 -0.01 0.33 0.04 -0.19 -0.14 -0.01 0.05 19 20 21 A A A Frequencies -- 1010.6660 1016.7736 1110.2860 Red. masses -- 1.1860 1.1255 1.6497 Frc consts -- 0.7137 0.6856 1.1982 IR Inten -- 27.9614 5.3836 1.4921 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 -0.02 0.02 0.00 -0.03 -0.01 0.01 0.00 2 1 -0.28 -0.09 0.11 -0.22 -0.02 0.10 0.08 0.04 -0.03 3 6 0.05 0.00 -0.02 -0.02 0.00 0.03 -0.01 -0.01 0.00 4 1 -0.30 0.13 0.09 -0.13 -0.02 0.03 0.05 -0.04 -0.02 5 1 -0.27 0.09 0.11 0.22 -0.02 -0.10 0.08 -0.04 -0.03 6 1 -0.30 -0.13 0.09 0.13 -0.02 -0.03 0.05 0.04 -0.02 7 6 -0.01 -0.01 0.01 0.04 -0.01 -0.04 0.08 0.10 0.07 8 6 -0.01 0.01 0.01 -0.04 -0.01 0.04 0.08 -0.10 0.07 9 1 -0.08 0.07 0.01 -0.39 -0.08 0.31 -0.16 0.55 -0.04 10 1 -0.08 -0.07 0.01 0.39 -0.08 -0.31 -0.16 -0.55 -0.04 11 6 0.06 0.02 -0.03 -0.02 0.02 0.00 -0.07 -0.03 -0.05 12 1 -0.45 -0.02 0.13 0.34 -0.11 -0.18 -0.18 -0.25 -0.10 13 1 -0.09 0.06 0.19 -0.01 0.03 0.08 0.15 -0.05 -0.01 14 6 0.06 -0.02 -0.03 0.02 0.02 0.00 -0.07 0.03 -0.05 15 1 -0.45 0.01 0.14 -0.34 -0.11 0.18 -0.18 0.25 -0.10 16 1 -0.09 -0.06 0.19 0.01 0.03 -0.08 0.15 0.05 -0.02 22 23 24 A A A Frequencies -- 1114.5397 1255.3500 1260.6784 Red. masses -- 1.5299 1.4110 1.7931 Frc consts -- 1.1197 1.3101 1.6791 IR Inten -- 0.5004 0.0400 0.1192 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.04 0.00 0.13 -0.02 0.16 0.01 2 1 -0.01 -0.01 0.00 -0.14 -0.46 -0.08 0.07 0.36 0.06 3 6 0.00 0.00 0.00 -0.04 0.00 -0.13 -0.02 -0.16 0.00 4 1 0.01 0.00 0.00 -0.09 0.45 0.15 0.00 -0.36 -0.10 5 1 0.01 -0.01 0.00 0.14 -0.45 0.08 0.07 -0.37 0.06 6 1 -0.01 0.00 0.00 0.09 0.44 -0.14 0.00 0.37 -0.10 7 6 0.02 0.08 0.05 0.01 0.00 0.02 0.04 -0.04 0.04 8 6 -0.02 0.08 -0.04 -0.01 0.00 -0.02 0.04 0.04 0.04 9 1 -0.13 0.32 -0.02 0.06 -0.09 0.05 0.09 -0.26 0.15 10 1 0.12 0.32 0.01 -0.06 -0.10 -0.05 0.09 0.26 0.15 11 6 -0.03 -0.12 0.00 0.02 0.00 0.02 0.00 -0.02 -0.05 12 1 0.22 0.21 0.03 0.04 0.07 0.04 -0.27 -0.08 0.01 13 1 -0.38 -0.13 -0.31 -0.01 0.00 0.01 -0.07 -0.02 -0.02 14 6 0.03 -0.12 0.00 -0.02 0.00 -0.02 0.00 0.02 -0.05 15 1 -0.22 0.21 -0.03 -0.04 0.07 -0.04 -0.27 0.08 0.01 16 1 0.39 -0.13 0.31 0.01 0.00 -0.01 -0.07 0.02 -0.02 25 26 27 A A A Frequencies -- 1281.4961 1327.0730 1454.9078 Red. masses -- 1.4704 1.5028 1.2171 Frc consts -- 1.4227 1.5593 1.5180 IR Inten -- 0.2777 1.5220 0.8193 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.02 0.01 0.09 0.00 0.00 0.00 0.00 2 1 -0.08 -0.12 0.00 -0.05 0.20 0.09 0.01 0.00 0.00 3 6 -0.01 0.00 -0.02 0.01 -0.09 0.00 0.00 0.00 0.00 4 1 -0.02 0.09 0.03 -0.08 -0.21 -0.05 -0.01 0.00 0.00 5 1 0.08 -0.12 0.00 -0.05 -0.20 0.09 -0.01 0.00 0.00 6 1 0.02 0.09 -0.03 -0.08 0.21 -0.05 0.01 -0.01 0.00 7 6 -0.05 -0.02 -0.08 -0.05 0.01 -0.06 0.05 -0.06 0.06 8 6 0.05 -0.02 0.08 -0.05 -0.01 -0.06 -0.05 -0.06 -0.06 9 1 -0.23 0.42 -0.24 -0.21 0.41 -0.22 -0.11 0.34 -0.09 10 1 0.23 0.43 0.24 -0.21 -0.41 -0.22 0.11 0.34 0.09 11 6 -0.06 0.00 -0.09 0.06 0.00 0.06 -0.01 0.00 -0.02 12 1 -0.25 -0.27 -0.14 0.19 0.23 0.12 0.10 0.36 0.10 13 1 0.05 -0.01 -0.04 -0.03 0.02 0.08 0.20 0.05 0.40 14 6 0.06 0.00 0.09 0.06 0.00 0.06 0.01 0.00 0.02 15 1 0.25 -0.27 0.14 0.19 -0.23 0.12 -0.10 0.36 -0.10 16 1 -0.05 -0.01 0.04 -0.03 -0.02 0.08 -0.20 0.05 -0.40 28 29 30 A A A Frequencies -- 1492.3719 1514.1604 1567.9338 Red. masses -- 1.1082 1.6312 1.4352 Frc consts -- 1.4542 2.2034 2.0789 IR Inten -- 1.1790 6.8732 2.5653 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.07 0.00 0.02 -0.01 0.00 -0.02 0.10 0.01 2 1 -0.02 0.38 0.31 -0.03 0.11 0.10 0.03 -0.27 -0.27 3 6 -0.01 -0.07 0.00 0.02 0.01 0.00 -0.02 -0.10 0.01 4 1 0.19 0.40 0.24 -0.09 -0.10 -0.06 0.18 0.27 0.20 5 1 0.02 0.39 -0.31 -0.02 -0.10 0.10 0.03 0.27 -0.27 6 1 -0.19 0.40 -0.24 -0.09 0.11 -0.06 0.18 -0.27 0.20 7 6 0.00 0.00 0.00 -0.02 0.16 -0.01 0.02 -0.05 0.02 8 6 0.00 0.00 0.00 -0.02 -0.16 -0.01 0.02 0.05 0.02 9 1 0.00 0.01 0.00 0.15 -0.22 0.13 -0.04 0.06 -0.01 10 1 0.00 0.01 0.00 0.15 0.22 0.13 -0.04 -0.06 -0.01 11 6 0.00 0.00 0.00 -0.03 0.01 -0.04 -0.03 -0.05 -0.04 12 1 -0.01 0.00 0.00 0.08 0.30 0.05 0.03 0.32 0.08 13 1 0.00 0.00 0.00 0.27 0.05 0.41 0.10 -0.02 0.25 14 6 0.00 0.00 0.00 -0.03 -0.01 -0.04 -0.03 0.05 -0.04 15 1 0.01 0.00 0.00 0.08 -0.30 0.05 0.03 -0.32 0.09 16 1 0.00 0.00 0.00 0.27 -0.05 0.41 0.10 0.02 0.25 31 32 33 A A A Frequencies -- 1613.5181 1617.4177 3152.7899 Red. masses -- 2.4811 2.3688 1.0819 Frc consts -- 3.8058 3.6511 6.3359 IR Inten -- 1.3550 0.6244 4.2007 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.04 -0.21 -0.23 -0.01 0.00 0.01 0.02 -0.02 0.03 3 6 0.00 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.11 0.22 0.21 0.01 0.00 -0.01 0.00 -0.01 0.02 5 1 -0.04 0.21 -0.23 0.02 0.00 0.00 -0.02 -0.02 -0.03 6 1 0.11 -0.22 0.21 -0.01 0.00 0.00 0.00 -0.01 -0.02 7 6 -0.06 0.16 -0.04 -0.11 0.10 -0.10 0.03 0.03 0.04 8 6 -0.06 -0.16 -0.04 0.11 0.10 0.11 -0.03 0.03 -0.04 9 1 0.10 -0.15 0.05 0.09 -0.37 0.04 -0.34 -0.32 -0.49 10 1 0.10 0.14 0.05 -0.09 -0.37 -0.04 0.34 -0.31 0.49 11 6 0.06 0.08 0.06 -0.10 -0.10 -0.10 0.00 -0.01 0.00 12 1 -0.06 -0.35 -0.07 0.06 0.39 0.03 0.02 -0.02 0.05 13 1 -0.07 0.06 -0.21 0.16 -0.08 0.33 0.01 0.18 -0.02 14 6 0.06 -0.09 0.06 0.10 -0.10 0.10 0.00 -0.01 0.00 15 1 -0.06 0.37 -0.07 -0.05 0.38 -0.03 -0.02 -0.03 -0.06 16 1 -0.08 -0.07 -0.22 -0.16 -0.08 -0.33 -0.01 0.20 0.02 34 35 36 A A A Frequencies -- 3162.8260 3163.6342 3171.0615 Red. masses -- 1.0538 1.0648 1.0615 Frc consts -- 6.2109 6.2789 6.2889 IR Inten -- 3.4405 23.7544 26.3739 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 -0.01 0.00 0.00 0.00 -0.01 0.02 0.00 2 1 0.26 -0.28 0.43 0.02 -0.02 0.03 0.10 -0.10 0.16 3 6 0.01 0.03 0.01 0.01 0.01 0.00 0.00 0.01 0.00 4 1 0.04 -0.17 0.31 0.02 -0.06 0.11 0.01 -0.06 0.10 5 1 -0.22 -0.24 -0.37 -0.08 -0.09 -0.13 -0.07 -0.07 -0.11 6 1 -0.05 -0.20 -0.35 0.00 -0.01 -0.02 -0.02 -0.08 -0.15 7 6 0.00 0.00 0.00 -0.02 -0.02 -0.02 0.01 0.00 0.01 8 6 0.01 -0.01 0.01 -0.02 0.02 -0.02 -0.01 0.00 -0.01 9 1 0.02 0.01 0.02 0.20 0.18 0.28 -0.09 -0.08 -0.13 10 1 -0.08 0.08 -0.12 0.20 -0.18 0.28 0.07 -0.06 0.10 11 6 0.00 0.00 -0.01 -0.01 -0.03 -0.02 0.02 0.03 0.03 12 1 0.03 -0.03 0.08 0.10 -0.13 0.30 -0.13 0.15 -0.36 13 1 0.00 0.07 -0.01 0.02 0.47 -0.06 -0.02 -0.51 0.06 14 6 0.01 -0.01 0.01 -0.01 0.03 -0.02 -0.01 0.03 -0.03 15 1 -0.06 -0.08 -0.18 0.09 0.11 0.27 0.12 0.15 0.34 16 1 -0.01 0.23 0.03 0.02 -0.45 -0.06 0.02 -0.50 -0.06 37 38 39 A A A Frequencies -- 3175.0742 3177.6980 3239.6887 Red. masses -- 1.0676 1.0812 1.1144 Frc consts -- 6.3409 6.4324 6.8913 IR Inten -- 11.6069 5.9139 1.0577 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 0.00 0.01 -0.01 0.00 0.02 0.01 0.06 2 1 0.22 -0.24 0.37 -0.07 0.08 -0.12 -0.17 0.20 -0.28 3 6 -0.02 -0.05 0.00 0.01 0.02 0.00 -0.02 0.01 -0.06 4 1 -0.05 0.21 -0.37 0.02 -0.07 0.13 0.06 -0.27 0.45 5 1 0.25 0.27 0.42 -0.08 -0.09 -0.14 0.16 0.19 0.27 6 1 -0.04 -0.18 -0.33 0.01 0.06 0.11 -0.06 -0.28 -0.48 7 6 -0.01 -0.01 -0.02 -0.02 -0.02 -0.03 0.00 0.00 0.00 8 6 -0.01 0.01 -0.01 -0.02 0.02 -0.03 0.00 0.00 0.00 9 1 0.12 0.11 0.17 0.26 0.25 0.38 0.01 0.01 0.02 10 1 0.11 -0.10 0.16 0.27 -0.25 0.38 -0.01 0.01 -0.02 11 6 0.00 0.00 0.00 0.01 0.02 0.02 0.00 -0.02 0.02 12 1 -0.02 0.02 -0.05 -0.10 0.11 -0.27 -0.06 0.06 -0.17 13 1 0.00 0.00 0.00 -0.02 -0.30 0.04 0.01 0.16 -0.02 14 6 0.00 0.00 0.01 0.01 -0.02 0.02 0.00 -0.02 -0.02 15 1 -0.03 -0.03 -0.07 -0.09 -0.11 -0.25 0.06 0.07 0.17 16 1 0.00 0.03 0.00 -0.01 0.28 0.03 -0.01 0.16 0.01 40 41 42 A A A Frequencies -- 3245.3788 3247.8530 3264.0605 Red. masses -- 1.1145 1.1141 1.1168 Frc consts -- 6.9159 6.9240 7.0104 IR Inten -- 8.1164 15.9937 22.2485 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.01 0.00 0.02 0.02 0.01 0.06 2 1 0.02 -0.02 0.03 -0.07 0.08 -0.12 -0.19 0.21 -0.30 3 6 0.00 0.00 -0.01 -0.01 0.00 -0.02 0.02 -0.01 0.07 4 1 0.01 -0.04 0.06 0.02 -0.09 0.16 -0.06 0.29 -0.49 5 1 0.01 0.02 0.02 0.07 0.08 0.11 -0.19 -0.22 -0.32 6 1 0.01 0.04 0.07 -0.02 -0.10 -0.17 -0.06 -0.27 -0.46 7 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.04 -0.03 -0.05 -0.03 -0.03 -0.05 0.00 0.00 -0.01 10 1 -0.04 0.04 -0.06 0.03 -0.03 0.05 0.00 0.00 -0.01 11 6 0.01 -0.05 0.05 -0.01 0.05 -0.04 0.00 -0.01 0.01 12 1 -0.18 0.19 -0.50 0.16 -0.17 0.44 -0.02 0.02 -0.06 13 1 0.03 0.45 -0.04 -0.02 -0.37 0.03 0.00 0.05 0.00 14 6 0.01 0.05 0.04 0.01 0.05 0.04 0.00 0.01 0.01 15 1 -0.16 -0.18 -0.46 -0.17 -0.19 -0.49 -0.02 -0.02 -0.06 16 1 0.02 -0.40 -0.04 0.02 -0.40 -0.04 0.00 -0.04 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 415.80917 522.06233 800.43512 X 0.99977 -0.00016 0.02159 Y 0.00016 1.00000 0.00000 Z -0.02159 0.00001 0.99977 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.20830 0.16591 0.10821 Rotational constants (GHZ): 4.34031 3.45695 2.25470 1 imaginary frequencies ignored. Zero-point vibrational energy 369075.2 (Joules/Mol) 88.21110 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 194.74 293.21 409.02 542.13 581.95 (Kelvin) 705.47 850.38 896.80 1002.18 1125.48 1172.47 1230.00 1309.21 1369.00 1397.45 1416.17 1427.74 1454.12 1462.91 1597.45 1603.57 1806.17 1813.83 1843.78 1909.36 2093.29 2147.19 2178.54 2255.90 2321.49 2327.10 4536.16 4550.60 4551.76 4562.44 4568.22 4571.99 4661.18 4669.37 4672.93 4696.25 Zero-point correction= 0.140573 (Hartree/Particle) Thermal correction to Energy= 0.146994 Thermal correction to Enthalpy= 0.147938 Thermal correction to Gibbs Free Energy= 0.111003 Sum of electronic and zero-point Energies= -234.403323 Sum of electronic and thermal Energies= -234.396903 Sum of electronic and thermal Enthalpies= -234.395959 Sum of electronic and thermal Free Energies= -234.432893 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.240 24.811 77.736 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.655 Vibrational 90.462 18.850 11.952 Vibration 1 0.613 1.918 2.869 Vibration 2 0.639 1.835 2.099 Vibration 3 0.683 1.703 1.508 Vibration 4 0.747 1.520 1.052 Vibration 5 0.770 1.460 0.946 Vibration 6 0.846 1.271 0.683 Vibration 7 0.948 1.051 0.465 Q Log10(Q) Ln(Q) Total Bot 0.875638D-51 -51.057675 -117.564642 Total V=0 0.399423D+14 13.601433 31.318457 Vib (Bot) 0.200775D-63 -63.697290 -146.668431 Vib (Bot) 1 0.150416D+01 0.177295 0.408238 Vib (Bot) 2 0.976995D+00 -0.010108 -0.023274 Vib (Bot) 3 0.674774D+00 -0.170841 -0.393377 Vib (Bot) 4 0.480912D+00 -0.317935 -0.732071 Vib (Bot) 5 0.439208D+00 -0.357330 -0.822782 Vib (Bot) 6 0.338058D+00 -0.471008 -1.084537 Vib (Bot) 7 0.254962D+00 -0.593525 -1.366641 Vib (V=0) 0.915836D+01 0.961818 2.214668 Vib (V=0) 1 0.208509D+01 0.319125 0.734812 Vib (V=0) 2 0.159751D+01 0.203442 0.468443 Vib (V=0) 3 0.133983D+01 0.127051 0.292545 Vib (V=0) 4 0.119374D+01 0.076910 0.177092 Vib (V=0) 5 0.116551D+01 0.066516 0.153159 Vib (V=0) 6 0.110356D+01 0.042796 0.098540 Vib (V=0) 7 0.106125D+01 0.025819 0.059451 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.149217D+06 5.173818 11.913155 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000048779 0.000036903 -0.000058493 2 1 -0.000036268 0.000003897 0.000028684 3 6 0.000018007 -0.000101084 -0.000005512 4 1 -0.000017738 0.000018145 -0.000060777 5 1 0.000066711 0.000063252 0.000063207 6 1 -0.000014083 -0.000005340 -0.000004439 7 6 0.000037467 -0.000016147 -0.000073680 8 6 -0.000093588 -0.000001323 0.000013756 9 1 -0.000015110 0.000007554 0.000015413 10 1 0.000031250 -0.000009998 -0.000027220 11 6 -0.000008653 -0.000108511 0.000056235 12 1 0.000004833 -0.000022831 -0.000013532 13 1 -0.000010631 0.000120912 -0.000009366 14 6 -0.000063214 0.000052628 -0.000018364 15 1 0.000056242 -0.000045679 0.000080043 16 1 -0.000004004 0.000007624 0.000014044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000120912 RMS 0.000046747 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 --- -0.10891 0.00147 0.00627 0.00726 0.01161 Eigenvalues --- 0.01401 0.02015 0.02020 0.02652 0.02870 Eigenvalues --- 0.03113 0.03305 0.03437 0.04078 0.05355 Eigenvalues --- 0.06008 0.06779 0.07411 0.08544 0.08757 Eigenvalues --- 0.11589 0.12944 0.14075 0.14309 0.14633 Eigenvalues --- 0.15576 0.16966 0.22536 0.25601 0.30468 Eigenvalues --- 0.40109 0.52925 0.57695 0.72393 0.78187 Eigenvalues --- 0.89128 0.91211 1.00453 1.05649 1.07317 Eigenvalues --- 1.23446 1.25957 Eigenvalue 1 is -1.09D-01 should be greater than 0.000000 Eigenvector: X3 X1 X14 X11 Z1 1 0.46952 0.46948 -0.41537 -0.41536 -0.14993 Z3 Z14 Z11 Y1 Y3 1 -0.14966 0.13935 0.13905 0.12188 -0.12145 Angle between quadratic step and forces= 75.55 degrees. Linear search not attempted -- first point. TrRot= 0.000004 0.000063 -0.000006 0.000001 0.000005 0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 2.98068 0.00005 0.00000 0.00051 0.00051 2.98119 Y1 -1.30834 0.00004 0.00000 0.00049 0.00056 -1.30778 Z1 -0.43050 -0.00006 0.00000 0.00070 0.00068 -0.42981 X2 3.92461 -0.00004 0.00000 -0.00096 -0.00095 3.92366 Y2 -2.33518 0.00000 0.00000 0.00172 0.00179 -2.33339 Z2 1.07565 0.00003 0.00000 0.00244 0.00242 1.07807 X3 2.97982 0.00002 0.00000 0.00002 0.00002 2.97984 Y3 1.31062 -0.00010 0.00000 0.00025 0.00032 1.31093 Z3 -0.42874 -0.00001 0.00000 -0.00126 -0.00128 -0.43001 X4 2.78510 -0.00002 0.00000 -0.00147 -0.00148 2.78362 Y4 2.33827 0.00002 0.00000 -0.00139 -0.00132 2.33695 Z4 -2.19025 -0.00006 0.00000 -0.00225 -0.00227 -2.19252 X5 3.92060 0.00007 0.00000 0.00071 0.00071 3.92131 Y5 2.33552 0.00006 0.00000 0.00216 0.00223 2.33775 Z5 1.08030 0.00006 0.00000 -0.00261 -0.00263 1.07767 X6 2.78573 -0.00001 0.00000 0.00033 0.00033 2.78606 Y6 -2.33311 -0.00001 0.00000 -0.00124 -0.00117 -2.33428 Z6 -2.19389 0.00000 0.00000 0.00175 0.00173 -2.19215 X7 -2.49958 0.00004 0.00000 0.00026 0.00027 -2.49931 Y7 -1.33118 -0.00002 0.00000 0.00026 0.00031 -1.33086 Z7 -0.54702 -0.00007 0.00000 -0.00050 -0.00049 -0.54751 X8 -2.50056 -0.00009 0.00000 -0.00005 -0.00005 -2.50062 Y8 1.32819 0.00000 0.00000 0.00035 0.00040 1.32860 Z8 -0.54775 0.00001 0.00000 0.00014 0.00015 -0.54760 X9 -3.53425 -0.00002 0.00000 0.00017 0.00017 -3.53408 Y9 -2.29514 0.00001 0.00000 0.00042 0.00048 -2.29467 Z9 -2.04236 0.00002 0.00000 -0.00050 -0.00048 -2.04285 X10 -3.53757 0.00003 0.00000 0.00123 0.00122 -3.53634 Y10 2.29064 -0.00001 0.00000 0.00058 0.00064 2.29128 Z10 -2.04243 -0.00003 0.00000 -0.00057 -0.00056 -2.04300 X11 -0.84657 -0.00001 0.00000 -0.00002 -0.00001 -0.84659 Y11 2.71625 -0.00011 0.00000 -0.00055 -0.00049 2.71576 Z11 0.92443 0.00006 0.00000 0.00085 0.00085 0.92528 X12 -0.23995 0.00000 0.00000 0.00023 0.00024 -0.23971 Y12 2.02124 -0.00002 0.00000 -0.00208 -0.00202 2.01922 Z12 2.75349 -0.00001 0.00000 0.00018 0.00017 2.75366 X13 -0.74744 -0.00001 0.00000 0.00027 0.00026 -0.74717 Y13 4.75737 0.00012 0.00000 -0.00014 -0.00008 4.75730 Z13 0.71361 -0.00001 0.00000 0.00209 0.00209 0.71570 X14 -0.84330 -0.00006 0.00000 -0.00068 -0.00067 -0.84396 Y14 -2.71628 0.00005 0.00000 -0.00009 -0.00003 -2.71631 Z14 0.92551 -0.00002 0.00000 -0.00002 -0.00002 0.92550 X15 -0.23769 0.00006 0.00000 -0.00010 -0.00008 -0.23777 Y15 -2.01732 -0.00005 0.00000 -0.00180 -0.00174 -2.01906 Z15 2.75316 0.00008 0.00000 0.00067 0.00067 2.75383 X16 -0.74204 0.00000 0.00000 -0.00051 -0.00049 -0.74254 Y16 -4.75787 0.00001 0.00000 0.00005 0.00011 -4.75776 Z16 0.71707 0.00001 0.00000 -0.00102 -0.00103 0.71604 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Oct 31 17:58:39 2012.