Entering Gaussian System, Link 0=/Applications/gaussian09/g09/g09 Initial command: /Applications/gaussian09/g09/l1.exe "/Volumes/homes-1/Wrok (3rd Yr)/Labs/Y3CP/15_Hexadiene_gauch2/Gau-13713.inp" -scrdir="/Volumes/homes-1/Wrok (3rd Yr)/Labs/Y3CP/15_Hexadiene_gauch2/" Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = /Applications/gaussian09/g09/l1.exe PID= 13737. 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: EM64M-G09RevD.01 24-Apr-2013 3-Feb-2014 ****************************************** %chk=15_hexadiene_gauche_FR.chk --------------------------------- # freq hf/3-21g 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=5,11=9,16=1,25=1,30=1,71=2,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.51068 -0.43853 -0.29964 C -2.72762 -0.36626 0.19712 H -1.11026 -1.39534 -0.58471 H -3.16699 0.57068 0.48735 H -3.33765 -1.23922 0.33154 C -0.59763 0.74761 -0.49753 H -0.20045 0.7428 -1.50745 H -1.16233 1.66408 -0.36483 C 0.59766 0.74766 0.49749 H 1.16237 1.66411 0.3647 H 0.20051 0.74292 1.50742 C 1.51064 -0.43852 0.29962 C 2.72762 -0.3663 -0.19705 H 1.11017 -1.39532 0.58466 H 3.33759 -1.23929 -0.33149 H 3.16706 0.57063 -0.48724 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 -1.510677 -0.438533 -0.299637 2 6 0 -2.727621 -0.366263 0.197115 3 1 0 -1.110257 -1.395340 -0.584712 4 1 0 -3.166993 0.570680 0.487352 5 1 0 -3.337651 -1.239218 0.331543 6 6 0 -0.597631 0.747613 -0.497531 7 1 0 -0.200454 0.742799 -1.507449 8 1 0 -1.162330 1.664077 -0.364828 9 6 0 0.597663 0.747659 0.497491 10 1 0 1.162369 1.664107 0.364695 11 1 0 0.200511 0.742923 1.507416 12 6 0 1.510642 -0.438522 0.299621 13 6 0 2.727622 -0.366295 -0.197050 14 1 0 1.110171 -1.395324 0.584660 15 1 0 3.337593 -1.239288 -0.331494 16 1 0 3.167057 0.570633 -0.487239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316411 0.000000 3 H 1.075678 2.070294 0.000000 4 H 2.093142 1.074778 3.040513 0.000000 5 H 2.092204 1.073433 2.413541 1.824591 0.000000 6 C 1.509887 2.502021 2.205138 2.757339 3.484619 7 H 2.137999 3.243783 2.500165 3.578996 4.141532 8 H 2.132267 2.624537 3.067750 2.437294 3.694060 9 C 2.547069 3.519739 2.946286 3.768827 4.411566 10 H 3.465199 4.391185 3.927648 4.466990 5.355425 11 H 2.754894 3.394280 3.266080 3.522823 4.222576 12 C 3.080175 4.240118 2.926885 4.788946 4.914069 13 C 4.240156 5.469465 3.992309 6.007730 6.150524 14 H 2.926820 3.992218 2.509528 4.708373 4.457753 15 H 4.914056 6.150481 4.457784 6.801186 6.708092 16 H 4.789030 6.007774 4.708499 6.408589 6.801264 6 7 8 9 10 6 C 0.000000 7 H 1.085222 0.000000 8 H 1.084620 1.754862 0.000000 9 C 1.555248 2.157962 2.163560 0.000000 10 H 2.163561 2.492191 2.436479 1.084622 0.000000 11 H 2.157977 3.041412 2.492219 1.085219 1.754868 12 C 2.546995 2.754791 3.465140 1.509870 2.132270 13 C 3.519714 3.394240 4.391160 2.502000 2.624520 14 H 2.946168 3.265919 3.927559 2.205139 3.067772 15 H 4.411500 4.222477 5.355366 3.484593 3.694047 16 H 3.768860 3.522868 4.467012 2.757321 2.437263 11 12 13 14 15 11 H 0.000000 12 C 2.137995 0.000000 13 C 3.243742 1.316411 0.000000 14 H 2.500212 1.075683 2.070294 0.000000 15 H 4.141501 2.092196 1.073432 2.413523 0.000000 16 H 3.578928 2.093144 1.074778 3.040515 1.824597 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 1.510677 -0.438533 0.299637 2 6 0 2.727621 -0.366263 -0.197115 3 1 0 1.110257 -1.395340 0.584712 4 1 0 3.166993 0.570680 -0.487352 5 1 0 3.337651 -1.239218 -0.331543 6 6 0 0.597631 0.747613 0.497531 7 1 0 0.200454 0.742799 1.507449 8 1 0 1.162330 1.664077 0.364828 9 6 0 -0.597663 0.747659 -0.497491 10 1 0 -1.162369 1.664107 -0.364695 11 1 0 -0.200511 0.742923 -1.507416 12 6 0 -1.510642 -0.438522 -0.299621 13 6 0 -2.727622 -0.366295 0.197050 14 1 0 -1.110171 -1.395324 -0.584660 15 1 0 -3.337593 -1.239288 0.331494 16 1 0 -3.167057 0.570633 0.487239 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9373328 1.6563008 1.5526312 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.4669514222 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.00D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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. Keep R1 ints in memory in canonical form, NReq=4722833. 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. SCF Done: E(RHF) = -231.691530356 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4698230. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.24D+01 2.87D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 1.17D+00 2.08D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-01 1.56D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 5.71D-03 1.79D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 2.76D-04 4.01D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 2.13D-05 1.61D-03. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 5.93D-07 1.70D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 3.39D-08 3.30D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 1.83D-09 7.99D-06. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 1.73D-11 7.60D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 2.25D-13 1.15D-07. InvSVY: IOpt=1 It= 1 EMax= 1.33D-15 Solved reduced A of dimension 30 with 3 vectors. 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. 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. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.74D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698598. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.82D-02 3.60D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.97D-03 1.11D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.77D-05 7.24D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.21D-07 5.29D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.99D-10 3.81D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.46D-12 2.28D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.43D-14 1.46D-08. InvSVY: IOpt=1 It= 1 EMax= 1.39D-16 Solved reduced A of dimension 291 with 51 vectors. Isotropic polarizability for W= 0.000000 57.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17195 -11.17194 -11.16802 -11.16785 -11.15786 Alpha occ. eigenvalues -- -11.15785 -1.09950 -1.05163 -0.97618 -0.86652 Alpha occ. eigenvalues -- -0.77538 -0.73716 -0.65878 -0.64044 -0.61205 Alpha occ. eigenvalues -- -0.56500 -0.55840 -0.53462 -0.50903 -0.47432 Alpha occ. eigenvalues -- -0.45904 -0.37322 -0.35205 Alpha virt. eigenvalues -- 0.18512 0.18929 0.28324 0.29464 0.31106 Alpha virt. eigenvalues -- 0.32004 0.33532 0.34622 0.36224 0.37545 Alpha virt. eigenvalues -- 0.38047 0.39775 0.45087 0.49784 0.52815 Alpha virt. eigenvalues -- 0.58397 0.61658 0.85083 0.89123 0.94310 Alpha virt. eigenvalues -- 0.94645 0.98749 1.01038 1.02239 1.03407 Alpha virt. eigenvalues -- 1.09215 1.09388 1.11379 1.11962 1.13217 Alpha virt. eigenvalues -- 1.19801 1.20943 1.28287 1.30803 1.33160 Alpha virt. eigenvalues -- 1.34871 1.37779 1.39429 1.41412 1.43200 Alpha virt. eigenvalues -- 1.43666 1.45674 1.63142 1.64855 1.67815 Alpha virt. eigenvalues -- 1.72744 1.76911 1.99123 2.09023 2.35749 Alpha virt. eigenvalues -- 2.49755 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.292895 0.541316 0.398315 -0.054865 -0.051308 0.269579 2 C 0.541316 5.196553 -0.041781 0.399739 0.396484 -0.081023 3 H 0.398315 -0.041781 0.454063 0.002280 -0.001997 -0.038321 4 H -0.054865 0.399739 0.002280 0.469887 -0.021693 -0.001878 5 H -0.051308 0.396484 -0.001997 -0.021693 0.466161 0.002588 6 C 0.269579 -0.081023 -0.038321 -0.001878 0.002588 5.452928 7 H -0.046030 0.001476 -0.000702 0.000056 -0.000060 0.382230 8 H -0.050736 0.001129 0.002159 0.002309 0.000060 0.391615 9 C -0.089704 0.000616 -0.000600 0.000052 -0.000067 0.249678 10 H 0.003776 -0.000035 -0.000032 -0.000002 0.000001 -0.039390 11 H -0.000136 0.001359 0.000242 0.000085 -0.000012 -0.048029 12 C 0.000235 0.000114 0.001726 0.000000 0.000002 -0.089723 13 C 0.000114 0.000000 0.000110 0.000000 0.000000 0.000616 14 H 0.001726 0.000110 0.000276 0.000000 -0.000002 -0.000601 15 H 0.000002 0.000000 -0.000002 0.000000 0.000000 -0.000067 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000052 7 8 9 10 11 12 1 C -0.046030 -0.050736 -0.089704 0.003776 -0.000136 0.000235 2 C 0.001476 0.001129 0.000616 -0.000035 0.001359 0.000114 3 H -0.000702 0.002159 -0.000600 -0.000032 0.000242 0.001726 4 H 0.000056 0.002309 0.000052 -0.000002 0.000085 0.000000 5 H -0.000060 0.000060 -0.000067 0.000001 -0.000012 0.000002 6 C 0.382230 0.391615 0.249678 -0.039390 -0.048029 -0.089723 7 H 0.503037 -0.022054 -0.048032 -0.000592 0.003402 -0.000136 8 H -0.022054 0.496404 -0.039390 -0.002239 -0.000592 0.003776 9 C -0.048032 -0.039390 5.452925 0.391617 0.382230 0.269573 10 H -0.000592 -0.002239 0.391617 0.496400 -0.022053 -0.050736 11 H 0.003402 -0.000592 0.382230 -0.022053 0.503031 -0.046030 12 C -0.000136 0.003776 0.269573 -0.050736 -0.046030 5.292918 13 C 0.001359 -0.000035 -0.081026 0.001130 0.001475 0.541316 14 H 0.000242 -0.000032 -0.038320 0.002159 -0.000702 0.398315 15 H -0.000012 0.000001 0.002588 0.000060 -0.000060 -0.051310 16 H 0.000085 -0.000002 -0.001878 0.002309 0.000056 -0.054865 13 14 15 16 1 C 0.000114 0.001726 0.000002 0.000000 2 C 0.000000 0.000110 0.000000 0.000000 3 H 0.000110 0.000276 -0.000002 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 -0.000002 0.000000 0.000000 6 C 0.000616 -0.000601 -0.000067 0.000052 7 H 0.001359 0.000242 -0.000012 0.000085 8 H -0.000035 -0.000032 0.000001 -0.000002 9 C -0.081026 -0.038320 0.002588 -0.001878 10 H 0.001130 0.002159 0.000060 0.002309 11 H 0.001475 -0.000702 -0.000060 0.000056 12 C 0.541316 0.398315 -0.051310 -0.054865 13 C 5.196554 -0.041780 0.396485 0.399740 14 H -0.041780 0.454059 -0.001997 0.002280 15 H 0.396485 -0.001997 0.466163 -0.021692 16 H 0.399740 0.002280 -0.021692 0.469886 Mulliken charges: 1 1 C -0.215181 2 C -0.416057 3 H 0.224264 4 H 0.204029 5 H 0.209843 6 C -0.450255 7 H 0.225733 8 H 0.217624 9 C -0.450264 10 H 0.217625 11 H 0.225734 12 C -0.215177 13 C -0.416057 14 H 0.224266 15 H 0.209841 16 H 0.204029 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009083 2 C -0.002184 6 C -0.006898 9 C -0.006904 12 C 0.009090 13 C -0.002187 APT charges: 1 1 C 0.011191 2 C -0.131554 3 H 0.021182 4 H 0.034789 5 H 0.031029 6 C 0.091830 7 H -0.019018 8 H -0.039453 9 C 0.091826 10 H -0.039448 11 H -0.019018 12 C 0.011199 13 C -0.131558 14 H 0.021185 15 H 0.031028 16 H 0.034790 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.032373 2 C -0.065736 6 C 0.033359 9 C 0.033360 12 C 0.032384 13 C -0.065740 Electronic spatial extent (au): = 815.8748 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1281 Z= 0.0000 Tot= 0.1281 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8381 YY= -36.5656 ZZ= -41.5253 XY= -0.0001 XZ= -2.1779 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1383 YY= 2.4107 ZZ= -2.5489 XY= -0.0001 XZ= -2.1779 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0006 YYY= -1.6800 ZZZ= 0.0000 XYY= -0.0001 XXY= -0.4879 XXZ= -0.0003 XZZ= 0.0003 YZZ= 1.2951 YYZ= 0.0001 XYZ= -0.7477 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -854.4068 YYYY= -147.3015 ZZZZ= -92.3487 XXXY= -0.0024 XXXZ= -35.2030 YYYX= 0.0002 YYYZ= -0.0002 ZZZX= -2.2358 ZZZY= -0.0006 XXYY= -156.3788 XXZZ= -180.4276 YYZZ= -42.7003 XXYZ= -0.0005 YYXZ= -1.9379 ZZXY= -0.0001 N-N= 2.164669514222D+02 E-N=-9.711209296468D+02 KE= 2.312815362511D+02 Exact polarizability: 85.929 0.000 51.049 -15.987 -0.001 35.856 Approx polarizability: 64.201 0.000 44.621 -14.300 -0.001 32.769 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 --- -1.5338 -0.0010 -0.0007 0.0003 0.5021 1.3597 Low frequencies --- 65.5170 68.6456 147.3426 Diagonal vibrational polarizability: 2.5461335 0.5430162 4.4897640 Diagonal vibrational hyperpolarizability: -0.0908843 4.4569564 0.0230956 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 -- 65.5170 68.6456 147.3426 Red. masses -- 2.7832 2.3570 2.3674 Frc consts -- 0.0070 0.0065 0.0303 IR Inten -- 0.0015 0.0529 0.0775 Raman Activ -- 7.2155 2.3233 9.3703 Depolar (P) -- 0.7410 0.7500 0.6988 Depolar (U) -- 0.8513 0.8571 0.8227 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.03 -0.12 -0.04 -0.03 -0.11 0.02 -0.01 0.11 2 6 0.16 0.13 0.05 0.07 0.01 0.18 -0.06 0.11 -0.08 3 1 0.12 -0.10 -0.34 -0.14 -0.06 -0.36 0.17 -0.04 0.22 4 1 0.14 0.21 0.28 0.18 0.04 0.44 -0.23 0.15 -0.20 5 1 0.23 0.19 -0.02 0.07 0.01 0.17 0.03 0.18 -0.13 6 6 0.01 -0.11 -0.01 -0.03 -0.03 -0.08 -0.08 -0.10 0.10 7 1 0.03 -0.21 0.00 -0.05 -0.07 -0.08 -0.25 -0.21 0.03 8 1 -0.05 -0.06 0.05 -0.02 -0.03 -0.03 -0.12 -0.05 0.27 9 6 -0.01 -0.11 0.01 -0.03 0.03 -0.08 0.08 -0.10 -0.10 10 1 0.05 -0.06 -0.05 -0.02 0.03 -0.03 0.12 -0.05 -0.27 11 1 -0.03 -0.21 0.00 -0.05 0.07 -0.08 0.25 -0.21 -0.03 12 6 -0.10 -0.03 0.12 -0.04 0.03 -0.11 -0.02 -0.01 -0.11 13 6 -0.15 0.13 -0.05 0.07 -0.01 0.18 0.06 0.11 0.08 14 1 -0.12 -0.10 0.33 -0.14 0.06 -0.37 -0.17 -0.04 -0.22 15 1 -0.22 0.19 0.03 0.07 -0.01 0.17 -0.03 0.18 0.13 16 1 -0.14 0.21 -0.27 0.18 -0.05 0.44 0.23 0.15 0.20 4 5 6 A A A Frequencies -- 281.2085 399.4628 454.0269 Red. masses -- 1.9495 1.9601 1.9497 Frc consts -- 0.0908 0.1843 0.2368 IR Inten -- 0.0097 5.1263 0.0372 Raman Activ -- 2.3054 10.8522 3.0324 Depolar (P) -- 0.5926 0.7500 0.1323 Depolar (U) -- 0.7442 0.8571 0.2337 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.01 0.09 -0.02 0.13 -0.04 0.08 0.10 -0.01 2 6 0.10 -0.01 -0.01 0.00 -0.04 -0.02 0.09 -0.09 -0.03 3 1 0.24 0.05 0.38 -0.21 0.13 -0.28 0.03 0.10 -0.05 4 1 -0.01 -0.05 -0.30 0.25 -0.10 0.19 0.31 -0.20 -0.05 5 1 0.17 0.01 0.20 -0.24 -0.18 -0.21 -0.12 -0.24 -0.03 6 6 0.06 -0.01 -0.06 0.04 0.12 0.08 -0.04 0.03 0.09 7 1 0.16 0.12 -0.02 0.10 0.15 0.10 -0.18 -0.23 0.03 8 1 0.03 -0.01 -0.21 -0.05 0.16 -0.04 -0.14 0.13 0.34 9 6 -0.06 -0.01 0.06 0.04 -0.12 0.08 0.04 0.03 -0.09 10 1 -0.03 -0.01 0.21 -0.05 -0.16 -0.04 0.14 0.13 -0.34 11 1 -0.16 0.12 0.02 0.10 -0.15 0.10 0.18 -0.23 -0.03 12 6 -0.13 0.01 -0.09 -0.02 -0.13 -0.04 -0.08 0.10 0.01 13 6 -0.10 -0.01 0.01 0.00 0.04 -0.02 -0.09 -0.09 0.03 14 1 -0.24 0.05 -0.38 -0.21 -0.13 -0.28 -0.03 0.10 0.05 15 1 -0.17 0.01 -0.20 -0.24 0.18 -0.21 0.12 -0.24 0.03 16 1 0.01 -0.05 0.30 0.25 0.10 0.19 -0.31 -0.20 0.05 7 8 9 A A A Frequencies -- 484.0596 692.4204 787.3660 Red. masses -- 1.7162 1.4707 1.6308 Frc consts -- 0.2369 0.4154 0.5957 IR Inten -- 1.5055 0.0073 30.0175 Raman Activ -- 5.3184 8.0167 8.4185 Depolar (P) -- 0.7500 0.4470 0.7500 Depolar (U) -- 0.8571 0.6178 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.08 -0.03 0.06 -0.02 0.11 -0.07 0.02 -0.12 2 6 0.07 -0.07 -0.01 0.01 -0.01 -0.02 -0.02 0.01 0.02 3 1 0.10 0.09 0.12 -0.04 -0.07 -0.18 0.01 0.07 0.14 4 1 0.19 -0.19 -0.21 0.10 0.05 0.29 -0.10 -0.04 -0.26 5 1 -0.02 -0.17 0.22 -0.13 -0.03 -0.50 0.14 0.05 0.49 6 6 -0.11 -0.02 0.01 0.04 0.02 0.04 0.06 0.02 0.06 7 1 -0.18 -0.30 -0.02 0.03 0.22 0.03 0.27 0.01 0.15 8 1 -0.23 0.09 0.25 0.06 -0.02 -0.14 0.06 0.00 -0.06 9 6 -0.11 0.02 0.01 -0.04 0.02 -0.04 0.06 -0.02 0.06 10 1 -0.23 -0.09 0.25 -0.06 -0.02 0.14 0.06 0.00 -0.06 11 1 -0.18 0.30 -0.02 -0.03 0.22 -0.03 0.27 -0.01 0.15 12 6 0.05 -0.08 -0.03 -0.06 -0.02 -0.11 -0.07 -0.02 -0.12 13 6 0.07 0.07 -0.01 -0.01 -0.01 0.02 -0.02 -0.01 0.02 14 1 0.10 -0.09 0.12 0.04 -0.07 0.18 0.01 -0.07 0.14 15 1 -0.02 0.17 0.22 0.13 -0.03 0.50 0.14 -0.05 0.49 16 1 0.19 0.19 -0.21 -0.10 0.05 -0.29 -0.10 0.04 -0.26 10 11 12 A A A Frequencies -- 871.9703 888.6158 1031.5199 Red. masses -- 1.8644 2.3679 1.5516 Frc consts -- 0.8352 1.1017 0.9727 IR Inten -- 7.0366 0.0156 3.6326 Raman Activ -- 1.1328 16.1428 0.5702 Depolar (P) -- 0.7500 0.1928 0.7500 Depolar (U) -- 0.8571 0.3233 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.07 0.02 0.02 -0.14 -0.03 -0.01 0.06 0.02 2 6 -0.07 0.02 0.02 0.05 -0.04 -0.01 -0.03 0.06 0.01 3 1 -0.15 0.13 0.03 -0.02 -0.09 0.07 0.20 -0.04 -0.03 4 1 -0.07 0.01 0.00 -0.25 0.10 -0.02 0.31 -0.13 -0.06 5 1 -0.11 0.00 0.03 0.35 0.17 0.02 -0.37 -0.19 0.07 6 6 0.14 -0.02 -0.07 0.07 0.16 0.10 0.00 -0.12 -0.01 7 1 -0.19 -0.37 -0.20 -0.03 -0.04 0.06 0.12 0.08 0.03 8 1 0.10 0.07 0.42 0.22 0.10 0.37 0.17 -0.24 -0.16 9 6 0.14 0.02 -0.07 -0.07 0.16 -0.10 0.00 0.12 -0.01 10 1 0.10 -0.07 0.42 -0.22 0.10 -0.37 0.17 0.24 -0.16 11 1 -0.19 0.37 -0.20 0.03 -0.04 -0.06 0.12 -0.08 0.03 12 6 -0.04 -0.07 0.02 -0.02 -0.14 0.03 -0.01 -0.06 0.02 13 6 -0.07 -0.02 0.02 -0.05 -0.04 0.01 -0.03 -0.06 0.01 14 1 -0.15 -0.13 0.03 0.02 -0.09 -0.07 0.20 0.04 -0.03 15 1 -0.11 0.00 0.03 -0.35 0.17 -0.02 -0.37 0.19 0.07 16 1 -0.07 -0.01 0.00 0.25 0.10 0.02 0.31 0.13 -0.06 13 14 15 A A A Frequencies -- 1061.3950 1095.9611 1112.3336 Red. masses -- 2.8310 1.4616 1.2394 Frc consts -- 1.8791 1.0344 0.9035 IR Inten -- 0.8815 0.1380 152.7890 Raman Activ -- 11.4438 5.2179 0.0797 Depolar (P) -- 0.7022 0.2564 0.7500 Depolar (U) -- 0.8250 0.4081 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.07 0.02 -0.01 -0.01 -0.02 0.00 0.00 -0.01 2 6 -0.07 0.03 0.03 -0.01 0.04 -0.03 0.04 0.01 0.09 3 1 -0.10 0.13 0.08 0.19 -0.13 -0.11 -0.09 -0.02 -0.20 4 1 -0.03 0.00 0.01 0.25 -0.09 -0.06 -0.21 -0.06 -0.53 5 1 -0.18 -0.04 0.01 -0.10 -0.08 0.36 -0.12 -0.04 -0.30 6 6 0.25 -0.08 0.05 0.01 -0.01 0.13 0.00 0.00 0.00 7 1 0.30 -0.40 0.07 0.04 0.29 0.14 0.01 0.01 0.01 8 1 0.16 0.00 0.25 0.21 -0.17 -0.13 0.01 0.00 0.00 9 6 -0.25 -0.08 -0.05 -0.01 -0.01 -0.13 0.00 0.00 0.00 10 1 -0.16 0.00 -0.25 -0.21 -0.17 0.13 0.01 0.00 0.00 11 1 -0.30 -0.40 -0.07 -0.04 0.29 -0.14 0.01 -0.01 0.01 12 6 0.02 0.07 -0.02 0.01 -0.01 0.02 0.00 0.00 -0.01 13 6 0.07 0.03 -0.03 0.01 0.04 0.03 0.04 -0.01 0.09 14 1 0.10 0.13 -0.08 -0.19 -0.13 0.11 -0.09 0.02 -0.20 15 1 0.18 -0.04 -0.01 0.10 -0.08 -0.36 -0.12 0.04 -0.30 16 1 0.03 0.00 -0.01 -0.25 -0.09 0.06 -0.21 0.07 -0.54 16 17 18 A A A Frequencies -- 1112.9286 1165.0933 1180.5868 Red. masses -- 1.2491 1.1841 1.2208 Frc consts -- 0.9115 0.9471 1.0025 IR Inten -- 1.3455 3.8995 0.1919 Raman Activ -- 3.1405 0.2605 9.7987 Depolar (P) -- 0.7190 0.7500 0.6493 Depolar (U) -- 0.8365 0.8571 0.7873 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 0.03 0.00 0.07 -0.03 -0.03 -0.07 2 6 -0.04 -0.02 -0.09 -0.02 0.01 -0.05 0.02 0.02 0.04 3 1 0.02 0.06 0.21 -0.14 -0.11 -0.51 0.26 0.02 0.51 4 1 0.16 0.09 0.55 0.02 -0.04 -0.15 0.13 -0.01 0.11 5 1 0.16 0.06 0.26 0.10 0.02 0.38 -0.19 -0.07 -0.29 6 6 0.00 0.00 -0.02 0.00 0.01 0.00 -0.01 0.01 0.01 7 1 -0.01 -0.05 -0.02 -0.10 0.08 -0.04 0.00 0.01 0.02 8 1 -0.06 0.04 0.00 0.04 -0.02 0.03 0.06 -0.04 0.00 9 6 0.00 0.00 0.02 0.00 -0.01 0.00 0.01 0.01 -0.01 10 1 0.06 0.04 0.00 0.04 0.02 0.03 -0.06 -0.04 0.00 11 1 0.01 -0.05 0.02 -0.10 -0.08 -0.04 0.00 0.01 -0.02 12 6 -0.01 0.01 -0.01 0.03 0.00 0.07 0.03 -0.03 0.07 13 6 0.04 -0.02 0.09 -0.02 -0.01 -0.05 -0.02 0.02 -0.04 14 1 -0.02 0.06 -0.21 -0.14 0.11 -0.51 -0.26 0.02 -0.51 15 1 -0.16 0.06 -0.26 0.10 -0.02 0.38 0.19 -0.07 0.29 16 1 -0.15 0.09 -0.55 0.02 0.04 -0.15 -0.13 -0.01 -0.11 19 20 21 A A A Frequencies -- 1236.9664 1249.1324 1367.3713 Red. masses -- 1.7104 1.5834 1.2804 Frc consts -- 1.5419 1.4557 1.4104 IR Inten -- 2.5223 4.3563 1.2035 Raman Activ -- 11.5486 0.3703 2.4530 Depolar (P) -- 0.4596 0.7500 0.7500 Depolar (U) -- 0.6298 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.07 -0.06 0.02 0.09 0.04 -0.03 0.07 -0.03 2 6 0.03 -0.06 0.01 0.00 -0.06 -0.01 0.04 -0.04 -0.01 3 1 -0.19 0.20 0.14 -0.28 0.19 -0.08 -0.06 0.11 0.07 4 1 -0.27 0.09 0.03 -0.23 0.09 0.09 -0.08 0.03 0.01 5 1 0.26 0.12 -0.11 0.20 0.10 -0.07 0.19 0.08 -0.06 6 6 0.00 -0.06 0.12 -0.02 -0.10 -0.03 -0.01 -0.04 0.04 7 1 0.09 0.19 0.15 0.38 -0.15 0.13 -0.39 0.32 -0.11 8 1 -0.20 0.00 -0.30 -0.10 -0.07 -0.18 0.31 -0.23 0.03 9 6 0.00 -0.06 -0.12 -0.02 0.10 -0.03 -0.01 0.04 0.04 10 1 0.20 0.00 0.30 -0.10 0.07 -0.18 0.31 0.23 0.03 11 1 -0.09 0.19 -0.15 0.38 0.15 0.13 -0.39 -0.32 -0.11 12 6 0.02 0.07 0.06 0.02 -0.09 0.04 -0.03 -0.07 -0.03 13 6 -0.03 -0.06 -0.01 0.00 0.06 -0.01 0.04 0.04 -0.01 14 1 0.19 0.20 -0.14 -0.28 -0.19 -0.08 -0.06 -0.11 0.07 15 1 -0.26 0.12 0.11 0.20 -0.10 -0.07 0.19 -0.08 -0.06 16 1 0.27 0.09 -0.03 -0.23 -0.09 0.09 -0.08 -0.03 0.01 22 23 24 A A A Frequencies -- 1414.1294 1461.9484 1463.4847 Red. masses -- 1.2283 1.2815 1.2239 Frc consts -- 1.4473 1.6137 1.5444 IR Inten -- 0.5990 0.2094 0.0000 Raman Activ -- 13.0086 0.6193 93.1673 Depolar (P) -- 0.7330 0.7500 0.4827 Depolar (U) -- 0.8459 0.8571 0.6511 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.07 0.01 -0.02 -0.07 0.02 0.03 0.04 0.00 2 6 0.02 -0.03 -0.01 0.05 0.06 -0.03 -0.04 -0.04 0.02 3 1 -0.04 0.09 0.01 -0.54 0.21 0.20 0.40 -0.16 -0.14 4 1 -0.04 0.02 0.04 0.29 -0.07 -0.11 -0.21 0.06 0.10 5 1 0.13 0.06 -0.08 -0.02 0.00 0.01 -0.02 -0.02 -0.01 6 6 -0.05 -0.02 -0.03 0.00 -0.02 0.01 -0.05 0.03 0.00 7 1 -0.02 0.04 -0.02 -0.03 0.02 0.00 0.42 -0.14 0.19 8 1 0.54 -0.36 0.16 -0.05 0.00 -0.03 -0.02 0.01 0.02 9 6 0.05 -0.02 0.03 0.00 0.02 0.01 0.05 0.03 0.00 10 1 -0.54 -0.36 -0.16 -0.05 0.00 -0.03 0.02 0.01 -0.02 11 1 0.02 0.04 0.02 -0.03 -0.02 0.00 -0.42 -0.14 -0.19 12 6 0.01 0.07 -0.01 -0.02 0.07 0.02 -0.03 0.04 0.00 13 6 -0.02 -0.03 0.01 0.05 -0.06 -0.03 0.04 -0.04 -0.02 14 1 0.04 0.09 -0.01 -0.54 -0.21 0.20 -0.40 -0.16 0.14 15 1 -0.13 0.06 0.08 -0.02 0.00 0.01 0.02 -0.02 0.01 16 1 0.04 0.02 -0.04 0.29 0.07 -0.11 0.21 0.06 -0.10 25 26 27 A A A Frequencies -- 1482.4354 1506.6187 1613.8281 Red. masses -- 1.2622 1.3125 1.1755 Frc consts -- 1.6343 1.7554 1.8039 IR Inten -- 0.2426 6.7017 0.2876 Raman Activ -- 4.9789 2.2354 38.1626 Depolar (P) -- 0.5005 0.7500 0.4506 Depolar (U) -- 0.6671 0.8571 0.6212 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.05 -0.03 -0.02 0.00 0.02 -0.07 0.02 0.03 2 6 -0.03 -0.04 0.02 0.01 0.00 -0.01 -0.02 -0.01 0.01 3 1 0.37 -0.12 -0.11 -0.01 -0.01 0.01 0.17 -0.11 -0.06 4 1 -0.21 0.05 0.06 0.11 -0.04 -0.02 0.35 -0.21 -0.11 5 1 0.02 0.00 0.00 0.08 0.05 -0.06 0.36 0.26 -0.18 6 6 0.07 -0.02 -0.01 -0.07 0.08 -0.04 0.02 0.01 0.00 7 1 -0.45 0.14 -0.22 0.29 -0.14 0.11 0.01 -0.16 0.00 8 1 -0.01 0.03 -0.02 0.47 -0.21 0.28 -0.04 0.02 -0.12 9 6 -0.07 -0.02 0.01 -0.07 -0.08 -0.04 -0.02 0.01 0.00 10 1 0.01 0.03 0.02 0.47 0.21 0.28 0.04 0.02 0.12 11 1 0.45 0.14 0.22 0.29 0.14 0.11 -0.01 -0.16 0.00 12 6 -0.01 0.05 0.03 -0.02 0.00 0.02 0.07 0.02 -0.03 13 6 0.03 -0.04 -0.02 0.01 0.00 -0.01 0.02 -0.01 -0.01 14 1 -0.37 -0.12 0.11 -0.01 0.01 0.01 -0.17 -0.11 0.06 15 1 -0.02 0.00 0.00 0.08 -0.05 -0.06 -0.36 0.26 0.18 16 1 0.21 0.05 -0.06 0.11 0.04 -0.02 -0.35 -0.21 0.11 28 29 30 A A A Frequencies -- 1618.1343 1650.6793 1651.5924 Red. masses -- 1.1796 1.0950 1.0990 Frc consts -- 1.8198 1.7579 1.7662 IR Inten -- 4.9248 10.8203 7.5684 Raman Activ -- 1.8205 17.6918 3.4109 Depolar (P) -- 0.7500 0.7500 0.6323 Depolar (U) -- 0.8571 0.8571 0.7747 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.02 -0.03 -0.02 0.00 0.00 -0.02 0.01 0.00 2 6 0.02 0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 3 1 -0.15 0.10 0.05 0.04 -0.02 0.00 0.03 -0.01 0.01 4 1 -0.35 0.21 0.12 0.07 -0.04 -0.02 0.08 -0.05 -0.02 5 1 -0.36 -0.26 0.17 0.07 0.05 -0.04 0.09 0.06 -0.05 6 6 -0.03 0.00 -0.01 0.00 -0.05 -0.04 0.01 -0.05 -0.03 7 1 0.04 0.13 0.03 0.20 0.44 0.05 0.16 0.45 0.04 8 1 0.09 -0.04 0.15 -0.18 0.15 0.43 -0.15 0.13 0.45 9 6 -0.03 0.00 -0.01 0.00 0.05 -0.04 -0.01 -0.05 0.03 10 1 0.09 0.04 0.15 -0.18 -0.15 0.43 0.15 0.13 -0.45 11 1 0.04 -0.13 0.03 0.20 -0.44 0.05 -0.16 0.45 -0.04 12 6 0.07 0.02 -0.03 -0.02 0.00 0.00 0.02 0.01 0.00 13 6 0.02 -0.01 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 14 1 -0.15 -0.10 0.05 0.04 0.02 0.00 -0.03 -0.01 -0.01 15 1 -0.36 0.26 0.17 0.07 -0.05 -0.04 -0.09 0.06 0.05 16 1 -0.35 -0.21 0.12 0.07 0.04 -0.02 -0.08 -0.05 0.02 31 32 33 A A A Frequencies -- 1855.2483 1856.2471 3201.1434 Red. masses -- 3.9815 4.0040 1.0576 Frc consts -- 8.0743 8.1286 6.3851 IR Inten -- 0.0631 14.0690 24.0296 Raman Activ -- 56.6102 1.4679 16.7344 Depolar (P) -- 0.1595 0.7499 0.7500 Depolar (U) -- 0.2752 0.8570 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.25 0.02 0.10 0.25 -0.02 -0.10 0.00 0.00 0.00 2 6 0.23 0.00 -0.09 -0.23 -0.01 0.09 0.00 0.00 0.00 3 1 0.17 -0.23 -0.04 -0.16 0.23 0.04 0.00 0.01 0.00 4 1 -0.22 0.30 0.05 0.22 -0.30 -0.05 0.00 0.01 0.00 5 1 -0.12 -0.31 0.08 0.12 0.31 -0.08 0.00 -0.01 0.00 6 6 0.03 -0.01 -0.01 -0.04 0.01 0.01 0.01 0.04 0.03 7 1 0.09 -0.08 0.02 -0.06 0.10 0.00 0.17 0.01 -0.42 8 1 -0.09 0.06 0.02 0.09 -0.07 0.01 -0.28 -0.45 0.08 9 6 -0.03 -0.01 0.01 -0.04 -0.01 0.01 0.01 -0.04 0.03 10 1 0.09 0.06 -0.02 0.10 0.07 0.01 -0.28 0.45 0.08 11 1 -0.09 -0.07 -0.02 -0.06 -0.10 0.00 0.17 -0.01 -0.42 12 6 0.25 0.02 -0.10 0.25 0.02 -0.10 0.00 0.00 0.00 13 6 -0.23 0.00 0.09 -0.23 0.01 0.09 0.00 0.00 0.00 14 1 -0.16 -0.23 0.04 -0.16 -0.23 0.04 0.00 -0.01 0.00 15 1 0.12 -0.31 -0.08 0.12 -0.31 -0.08 0.00 0.01 0.00 16 1 0.22 0.30 -0.05 0.22 0.30 -0.05 0.00 -0.01 0.00 34 35 36 A A A Frequencies -- 3205.1572 3240.3835 3250.3884 Red. masses -- 1.0608 1.1002 1.1049 Frc consts -- 6.4206 6.8064 6.8775 IR Inten -- 17.1717 20.5516 27.8143 Raman Activ -- 151.5465 95.7496 34.5958 Depolar (P) -- 0.1391 0.5885 0.7500 Depolar (U) -- 0.2442 0.7409 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.01 0.01 0.00 -0.03 -0.06 0.02 0.04 0.08 -0.03 4 1 0.00 -0.01 0.00 -0.01 -0.02 0.00 0.01 0.02 0.00 5 1 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 6 6 0.00 -0.02 -0.04 -0.04 -0.04 0.03 0.04 0.03 -0.05 7 1 -0.24 -0.01 0.57 0.12 -0.01 -0.30 -0.19 0.00 0.50 8 1 0.18 0.28 -0.05 0.32 0.52 -0.08 -0.23 -0.38 0.05 9 6 0.00 -0.02 0.04 0.04 -0.04 -0.03 0.04 -0.03 -0.05 10 1 -0.18 0.28 0.05 -0.32 0.52 0.08 -0.23 0.38 0.05 11 1 0.24 -0.01 -0.57 -0.12 -0.01 0.30 -0.19 0.00 0.50 12 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.01 0.01 0.00 0.03 -0.06 -0.02 0.04 -0.08 -0.03 15 1 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.01 0.00 16 1 0.00 -0.01 0.00 0.01 -0.02 0.00 0.01 -0.02 0.00 37 38 39 A A A Frequencies -- 3306.3305 3308.0968 3320.8494 Red. masses -- 1.0619 1.0607 1.0923 Frc consts -- 6.8397 6.8392 7.0976 IR Inten -- 28.3399 4.4181 1.0054 Raman Activ -- 9.9293 117.5444 40.8562 Depolar (P) -- 0.7500 0.1123 0.7500 Depolar (U) -- 0.8571 0.2020 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.01 0.00 0.01 0.00 -0.02 -0.04 0.02 2 6 -0.04 0.00 0.02 0.04 0.01 -0.02 0.02 0.02 -0.01 3 1 0.12 0.29 -0.09 -0.07 -0.17 0.05 0.23 0.53 -0.16 4 1 0.18 0.39 -0.12 -0.20 -0.44 0.14 -0.14 -0.30 0.09 5 1 0.24 -0.36 -0.05 -0.25 0.37 0.05 -0.06 0.09 0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 0.00 -0.03 0.00 0.00 0.01 0.02 0.00 -0.05 8 1 0.03 0.05 -0.01 -0.02 -0.03 0.00 0.02 0.04 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.03 -0.05 -0.01 0.02 -0.03 0.00 0.02 -0.04 0.00 11 1 0.01 0.00 -0.03 0.00 0.00 -0.01 0.02 0.00 -0.05 12 6 -0.01 0.02 0.01 0.00 0.01 0.00 -0.03 0.04 0.02 13 6 -0.04 0.00 0.02 -0.04 0.01 0.02 0.02 -0.02 -0.01 14 1 0.12 -0.29 -0.09 0.07 -0.17 -0.05 0.23 -0.53 -0.16 15 1 0.24 0.36 -0.05 0.25 0.37 -0.05 -0.06 -0.09 0.01 16 1 0.18 -0.39 -0.12 0.20 -0.44 -0.13 -0.14 0.30 0.09 40 41 42 A A A Frequencies -- 3328.6836 3384.6596 3385.3559 Red. masses -- 1.0936 1.1139 1.1134 Frc consts -- 7.1391 7.5182 7.5183 IR Inten -- 11.3931 1.6630 43.3485 Raman Activ -- 115.0991 119.5039 25.7477 Depolar (P) -- 0.1424 0.7500 0.1160 Depolar (U) -- 0.2493 0.8571 0.2080 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 0.02 -0.01 -0.01 0.00 0.01 0.01 0.00 2 6 0.01 0.02 -0.01 0.01 -0.07 0.00 -0.01 0.07 0.00 3 1 0.25 0.58 -0.17 0.05 0.12 -0.04 -0.06 -0.14 0.04 4 1 -0.10 -0.22 0.07 0.18 0.36 -0.12 -0.18 -0.36 0.11 5 1 0.00 0.00 0.00 -0.32 0.44 0.07 0.31 -0.44 -0.07 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.02 0.00 -0.04 0.00 0.00 -0.01 0.00 0.00 0.01 8 1 0.02 0.04 -0.01 0.01 0.02 0.00 -0.01 -0.02 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.02 0.04 0.01 0.01 -0.02 0.00 0.01 -0.02 0.00 11 1 -0.02 0.00 0.04 0.00 0.00 -0.01 0.00 0.00 -0.01 12 6 0.03 -0.05 -0.02 -0.01 0.01 0.00 -0.01 0.01 0.00 13 6 -0.01 0.02 0.01 0.01 0.07 0.00 0.01 0.07 0.00 14 1 -0.25 0.58 0.17 0.05 -0.12 -0.04 0.06 -0.15 -0.04 15 1 0.00 0.00 0.00 -0.31 -0.44 0.07 -0.31 -0.44 0.07 16 1 0.10 -0.22 -0.07 0.18 -0.36 -0.12 0.18 -0.36 -0.11 ------------------- - 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 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 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 -- 181.612231089.621661162.37599 X 0.99996 0.00000 -0.00921 Y 0.00000 1.00000 0.00000 Z 0.00921 0.00000 0.99996 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.47692 0.07949 0.07451 Rotational constants (GHZ): 9.93733 1.65630 1.55263 Zero-point vibrational energy 402300.1 (Joules/Mol) 96.15202 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 94.26 98.77 211.99 404.60 574.74 (Kelvin) 653.24 696.45 996.24 1132.84 1254.57 1278.52 1484.13 1527.11 1576.84 1600.40 1601.25 1676.31 1698.60 1779.72 1797.22 1967.34 2034.61 2103.42 2105.63 2132.89 2167.69 2321.94 2328.13 2374.96 2376.27 2669.29 2670.72 4605.73 4611.50 4662.18 4676.58 4757.07 4759.61 4777.96 4789.23 4869.76 4870.77 Zero-point correction= 0.153228 (Hartree/Particle) Thermal correction to Energy= 0.160123 Thermal correction to Enthalpy= 0.161067 Thermal correction to Gibbs Free Energy= 0.121786 Sum of electronic and zero-point Energies= -231.538302 Sum of electronic and thermal Energies= -231.531407 Sum of electronic and thermal Enthalpies= -231.530463 Sum of electronic and thermal Free Energies= -231.569744 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 100.479 23.250 82.674 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.933 Vibrational 98.701 17.289 16.611 Vibration 1 0.597 1.971 4.284 Vibration 2 0.598 1.969 4.192 Vibration 3 0.617 1.906 2.706 Vibration 4 0.681 1.708 1.526 Vibration 5 0.766 1.471 0.965 Vibration 6 0.812 1.352 0.784 Vibration 7 0.840 1.285 0.699 Q Log10(Q) Ln(Q) Total Bot 0.960014D-56 -56.017723 -128.985573 Total V=0 0.289811D+15 14.462115 33.300251 Vib (Bot) 0.191315D-68 -68.718250 -158.229618 Vib (Bot) 1 0.314978D+01 0.498281 1.147334 Vib (Bot) 2 0.300500D+01 0.477845 1.100279 Vib (Bot) 3 0.137722D+01 0.139003 0.320067 Vib (Bot) 4 0.683262D+00 -0.165413 -0.380877 Vib (Bot) 5 0.446366D+00 -0.350309 -0.806617 Vib (Bot) 6 0.376466D+00 -0.424274 -0.976928 Vib (Bot) 7 0.344303D+00 -0.463059 -1.066232 Vib (V=0) 0.577547D+02 1.761588 4.056205 Vib (V=0) 1 0.368922D+01 0.566935 1.305416 Vib (V=0) 2 0.354632D+01 0.549778 1.265910 Vib (V=0) 3 0.196517D+01 0.293401 0.675581 Vib (V=0) 4 0.134667D+01 0.129261 0.297633 Vib (V=0) 5 0.117026D+01 0.068281 0.157222 Vib (V=0) 6 0.112588D+01 0.051492 0.118566 Vib (V=0) 7 0.110708D+01 0.044179 0.101725 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.171684D+06 5.234730 12.053412 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014634 0.000006277 0.000003329 2 6 -0.000005263 0.000003153 -0.000004951 3 1 -0.000001871 -0.000002673 -0.000001646 4 1 0.000000625 0.000000601 0.000001447 5 1 0.000002926 -0.000000524 0.000002198 6 6 -0.000017303 -0.000000931 -0.000010943 7 1 -0.000000691 0.000000042 -0.000000285 8 1 0.000000755 0.000000199 0.000001507 9 6 0.000006745 -0.000007991 0.000005977 10 1 -0.000001286 -0.000001837 -0.000001253 11 1 -0.000001014 -0.000000055 0.000001733 12 6 -0.000001519 0.000002355 0.000004532 13 6 0.000002700 -0.000000757 0.000000851 14 1 0.000001022 0.000001504 -0.000000338 15 1 -0.000000312 0.000000349 -0.000001116 16 1 -0.000000148 0.000000288 -0.000001042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017303 RMS 0.000004516 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 --- 0.00044 0.00045 0.00191 0.00610 0.01205 Eigenvalues --- 0.01607 0.01628 0.03358 0.03895 0.05534 Eigenvalues --- 0.05735 0.06128 0.06198 0.07544 0.07758 Eigenvalues --- 0.08986 0.10041 0.10505 0.11123 0.13276 Eigenvalues --- 0.16271 0.17043 0.19083 0.19414 0.21525 Eigenvalues --- 0.24787 0.28213 0.28860 0.35649 0.44397 Eigenvalues --- 0.54726 0.62889 0.71545 0.73145 0.81235 Eigenvalues --- 0.87702 0.89389 0.97329 1.06658 1.06715 Eigenvalues --- 1.69970 1.70043 Angle between quadratic step and forces= 82.18 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000000 -0.000002 -0.000001 -0.000004 -0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.85477 0.00001 0.00000 0.00006 0.00006 -2.85470 Y1 -0.82871 0.00001 0.00000 0.00003 0.00003 -0.82868 Z1 -0.56623 0.00000 0.00000 -0.00012 -0.00013 -0.56636 X2 -5.15446 -0.00001 0.00000 0.00010 0.00010 -5.15436 Y2 -0.69214 0.00000 0.00000 0.00002 0.00002 -0.69211 Z2 0.37249 0.00000 0.00000 -0.00001 -0.00003 0.37246 X3 -2.09808 0.00000 0.00000 0.00000 0.00000 -2.09808 Y3 -2.63681 0.00000 0.00000 0.00003 0.00003 -2.63678 Z3 -1.10495 0.00000 0.00000 -0.00022 -0.00023 -1.10518 X4 -5.98475 0.00000 0.00000 0.00015 0.00015 -5.98460 Y4 1.07843 0.00000 0.00000 0.00001 0.00001 1.07844 Z4 0.92096 0.00000 0.00000 0.00011 0.00009 0.92105 X5 -6.30725 0.00000 0.00000 0.00015 0.00014 -6.30710 Y5 -2.34178 0.00000 0.00000 0.00000 0.00001 -2.34178 Z5 0.62653 0.00000 0.00000 0.00007 0.00005 0.62657 X6 -1.12936 -0.00002 0.00000 0.00002 0.00002 -1.12934 Y6 1.41278 0.00000 0.00000 0.00001 0.00001 1.41280 Z6 -0.94020 -0.00001 0.00000 -0.00008 -0.00008 -0.94028 X7 -0.37880 0.00000 0.00000 0.00011 0.00012 -0.37868 Y7 1.40369 0.00000 0.00000 0.00006 0.00006 1.40374 Z7 -2.84867 0.00000 0.00000 -0.00004 -0.00004 -2.84871 X8 -2.19649 0.00000 0.00000 0.00003 0.00004 -2.19645 Y8 3.14465 0.00000 0.00000 0.00002 0.00002 3.14467 Z8 -0.68943 0.00000 0.00000 -0.00004 -0.00005 -0.68948 X9 1.12942 0.00001 0.00000 -0.00005 -0.00006 1.12936 Y9 1.41287 -0.00001 0.00000 -0.00005 -0.00005 1.41282 Z9 0.94012 0.00001 0.00000 0.00009 0.00009 0.94021 X10 2.19656 0.00000 0.00000 -0.00006 -0.00006 2.19650 Y10 3.14471 0.00000 0.00000 -0.00004 -0.00004 3.14466 Z10 0.68917 0.00000 0.00000 0.00015 0.00015 0.68933 X11 0.37891 0.00000 0.00000 -0.00019 -0.00020 0.37871 Y11 1.40392 0.00000 0.00000 -0.00005 -0.00005 1.40387 Z11 2.84860 0.00000 0.00000 0.00003 0.00003 2.84864 X12 2.85470 0.00000 0.00000 0.00000 -0.00001 2.85469 Y12 -0.82869 0.00000 0.00000 -0.00001 -0.00001 -0.82870 Z12 0.56620 0.00000 0.00000 0.00018 0.00019 0.56639 X13 5.15446 0.00000 0.00000 -0.00011 -0.00011 5.15435 Y13 -0.69220 0.00000 0.00000 -0.00001 -0.00002 -0.69221 Z13 -0.37237 0.00000 0.00000 -0.00008 -0.00007 -0.37244 X14 2.09792 0.00000 0.00000 0.00013 0.00012 2.09804 Y14 -2.63678 0.00000 0.00000 0.00002 0.00001 -2.63677 Z14 1.10485 0.00000 0.00000 0.00044 0.00044 1.10529 X15 6.30714 0.00000 0.00000 -0.00007 -0.00007 6.30707 Y15 -2.34191 0.00000 0.00000 0.00001 0.00001 -2.34191 Z15 -0.62643 0.00000 0.00000 -0.00006 -0.00004 -0.62647 X16 5.98487 0.00000 0.00000 -0.00025 -0.00025 5.98462 Y16 1.07834 0.00000 0.00000 -0.00003 -0.00004 1.07830 Z16 -0.92075 0.00000 0.00000 -0.00038 -0.00036 -0.92110 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000441 0.001800 YES RMS Displacement 0.000122 0.001200 YES Predicted change in Energy=-1.805036D-09 Optimization completed. -- Stationary point found. 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File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 3 13:46:31 2014.