Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2848. 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 23-Nov-2016 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise2\carbon_ri ng_freq23.chk Default route: MaxDisk=10GB --------------------------------------------------------------- # freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine --------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.26017 0.72617 -0.10423 C 1.26017 -0.72617 0.10423 C 0.11365 -1.42504 0.06435 C 0.11365 1.42504 -0.06435 H 2.21089 1.2271 -0.27281 H 2.2109 -1.2271 0.27281 H 0.11565 -2.50622 0.18501 H 0.11564 2.50622 -0.18501 C -1.19525 0.73142 0.24009 H -2.03717 1.27213 -0.20802 H -1.36082 0.76179 1.33082 C -1.19525 -0.73142 -0.24009 H -1.36082 -0.76179 -1.33082 H -2.03716 -1.27214 0.20802 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 1.260170 0.726172 -0.104234 2 6 0 1.260170 -0.726171 0.104234 3 6 0 0.113650 -1.425044 0.064351 4 6 0 0.113649 1.425044 -0.064351 5 1 0 2.210894 1.227098 -0.272810 6 1 0 2.210896 -1.227096 0.272810 7 1 0 0.115646 -2.506218 0.185005 8 1 0 0.115644 2.506218 -0.185005 9 6 0 -1.195246 0.731419 0.240087 10 1 0 -2.037166 1.272134 -0.208024 11 1 0 -1.360817 0.761790 1.330817 12 6 0 -1.195245 -0.731421 -0.240087 13 1 0 -1.360816 -0.761791 -1.330817 14 1 0 -2.037164 -1.272136 0.208024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467228 0.000000 3 C 2.443493 1.343325 0.000000 4 C 1.343325 2.443493 2.852992 0.000000 5 H 1.087760 2.204835 3.397936 2.116855 0.000000 6 H 2.204835 1.087761 2.116856 3.397936 2.514114 7 H 3.441212 2.117788 1.087887 3.939163 4.305497 8 H 2.117788 3.441212 3.939163 1.087887 2.456406 9 C 2.479446 2.858687 2.528720 1.512284 3.480022 10 H 3.343841 3.868223 3.460486 2.161025 4.248793 11 H 2.988346 3.253937 2.925787 2.135521 3.942747 12 C 2.858688 2.479445 1.512284 2.528721 3.929205 13 H 3.253937 2.988345 2.135521 2.925787 4.222815 14 H 3.868223 3.343839 2.161024 3.460486 4.952108 6 7 8 9 10 6 H 0.000000 7 H 2.456407 0.000000 8 H 4.305498 5.026074 0.000000 9 C 3.929205 3.493389 2.247009 0.000000 10 H 4.952109 4.366350 2.481549 1.096360 0.000000 11 H 4.222817 3.764665 2.742386 1.103643 1.756682 12 C 3.480022 2.247008 3.493390 1.539632 2.173498 13 H 3.942747 2.742386 3.764665 2.173667 2.419703 14 H 4.248793 2.481548 4.366350 2.173496 2.578062 11 12 13 14 11 H 0.000000 12 C 2.173668 0.000000 13 H 3.066854 1.103643 0.000000 14 H 2.419703 1.096359 1.756682 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.260175 -0.726163 0.104234 2 6 0 1.260164 0.726180 -0.104234 3 6 0 0.113639 1.425045 -0.064351 4 6 0 0.113660 -1.425043 0.064351 5 1 0 2.210903 -1.227082 0.272810 6 1 0 2.210887 1.227112 -0.272810 7 1 0 0.115627 2.506219 -0.185005 8 1 0 0.115663 -2.506217 0.185005 9 6 0 -1.195241 -0.731428 -0.240087 10 1 0 -2.037157 -1.272149 0.208024 11 1 0 -1.360811 -0.761800 -1.330817 12 6 0 -1.195251 0.731412 0.240087 13 1 0 -1.360822 0.761781 1.330817 14 1 0 -2.037174 1.272121 -0.208024 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547898 5.0412049 2.6740930 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5619243163 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.42D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066706. 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) = -233.418911866 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 106 NOA= 22 NOB= 22 NVA= 84 NVB= 84 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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=11111111111111 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=17015245. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 4.11D-15 2.22D-09 XBig12= 7.69D+01 6.77D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 4.11D-15 2.22D-09 XBig12= 1.03D+01 8.15D-01. 42 vectors produced by pass 2 Test12= 4.11D-15 2.22D-09 XBig12= 7.59D-02 7.04D-02. 42 vectors produced by pass 3 Test12= 4.11D-15 2.22D-09 XBig12= 1.12D-04 1.99D-03. 42 vectors produced by pass 4 Test12= 4.11D-15 2.22D-09 XBig12= 7.93D-08 5.50D-05. 20 vectors produced by pass 5 Test12= 4.11D-15 2.22D-09 XBig12= 4.70D-11 1.13D-06. 3 vectors produced by pass 6 Test12= 4.11D-15 2.22D-09 XBig12= 4.41D-14 3.19D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 233 with 45 vectors. Isotropic polarizability for W= 0.000000 57.71 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18492 -10.18471 -10.18128 -10.18128 -10.17874 Alpha occ. eigenvalues -- -10.17843 -0.83032 -0.73481 -0.73433 -0.61257 Alpha occ. eigenvalues -- -0.58238 -0.50040 -0.48286 -0.43742 -0.41427 Alpha occ. eigenvalues -- -0.40957 -0.38583 -0.36472 -0.32812 -0.31320 Alpha occ. eigenvalues -- -0.29944 -0.20555 Alpha virt. eigenvalues -- -0.01710 0.08741 0.09760 0.13980 0.14122 Alpha virt. eigenvalues -- 0.15344 0.16855 0.17390 0.19452 0.21214 Alpha virt. eigenvalues -- 0.23454 0.25636 0.26988 0.34214 0.40886 Alpha virt. eigenvalues -- 0.48233 0.48783 0.53099 0.55219 0.58232 Alpha virt. eigenvalues -- 0.58618 0.60158 0.60877 0.63740 0.64307 Alpha virt. eigenvalues -- 0.64832 0.66197 0.72457 0.73461 0.76570 Alpha virt. eigenvalues -- 0.83398 0.85020 0.85167 0.86527 0.87667 Alpha virt. eigenvalues -- 0.90949 0.91247 0.94336 0.95277 0.96498 Alpha virt. eigenvalues -- 1.06328 1.06650 1.08647 1.16667 1.25077 Alpha virt. eigenvalues -- 1.34532 1.38598 1.41102 1.50860 1.51744 Alpha virt. eigenvalues -- 1.57891 1.59857 1.70362 1.72760 1.85289 Alpha virt. eigenvalues -- 1.86097 1.90215 1.93351 1.94363 2.00715 Alpha virt. eigenvalues -- 2.03640 2.05494 2.18146 2.18776 2.22656 Alpha virt. eigenvalues -- 2.23829 2.32793 2.38338 2.38947 2.52028 Alpha virt. eigenvalues -- 2.53028 2.55996 2.60911 2.67934 2.69187 Alpha virt. eigenvalues -- 2.74450 2.94593 3.17484 4.09923 4.16096 Alpha virt. eigenvalues -- 4.17207 4.37332 4.38661 4.60238 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.826544 0.435986 -0.032212 0.665109 0.361584 -0.047881 2 C 0.435986 4.826544 0.665109 -0.032212 -0.047881 0.361584 3 C -0.032212 0.665109 4.934262 -0.039857 0.005827 -0.050020 4 C 0.665109 -0.032212 -0.039857 4.934262 -0.050021 0.005827 5 H 0.361584 -0.047881 0.005827 -0.050021 0.614977 -0.005102 6 H -0.047881 0.361584 -0.050020 0.005827 -0.005102 0.614977 7 H 0.005068 -0.035831 0.361438 0.000278 -0.000167 -0.008024 8 H -0.035831 0.005068 0.000278 0.361438 -0.008024 -0.000167 9 C -0.035443 -0.027369 -0.028053 0.371961 0.006481 -0.000093 10 H 0.003143 0.000777 0.003800 -0.029601 -0.000148 0.000009 11 H -0.007372 0.003810 0.001473 -0.041263 -0.000178 0.000007 12 C -0.027369 -0.035443 0.371961 -0.028053 -0.000093 0.006481 13 H 0.003810 -0.007372 -0.041263 0.001473 0.000007 -0.000178 14 H 0.000777 0.003143 -0.029602 0.003800 0.000009 -0.000148 7 8 9 10 11 12 1 C 0.005068 -0.035831 -0.035443 0.003143 -0.007372 -0.027369 2 C -0.035831 0.005068 -0.027369 0.000777 0.003810 -0.035443 3 C 0.361438 0.000278 -0.028053 0.003800 0.001473 0.371961 4 C 0.000278 0.361438 0.371961 -0.029601 -0.041263 -0.028053 5 H -0.000167 -0.008024 0.006481 -0.000148 -0.000178 -0.000093 6 H -0.008024 -0.000167 -0.000093 0.000009 0.000007 0.006481 7 H 0.600686 0.000013 0.003777 -0.000140 0.000036 -0.051525 8 H 0.000013 0.600686 -0.051525 -0.004162 0.002543 0.003777 9 C 0.003777 -0.051525 5.031048 0.364902 0.359875 0.372965 10 H -0.000140 -0.004162 0.364902 0.599610 -0.037738 -0.032912 11 H 0.000036 0.002543 0.359875 -0.037738 0.606477 -0.036900 12 C -0.051525 0.003777 0.372965 -0.032912 -0.036900 5.031048 13 H 0.002543 0.000036 -0.036900 -0.006974 0.006698 0.359875 14 H -0.004163 -0.000140 -0.032912 -0.000085 -0.006974 0.364902 13 14 1 C 0.003810 0.000777 2 C -0.007372 0.003143 3 C -0.041263 -0.029602 4 C 0.001473 0.003800 5 H 0.000007 0.000009 6 H -0.000178 -0.000148 7 H 0.002543 -0.004163 8 H 0.000036 -0.000140 9 C -0.036900 -0.032912 10 H -0.006974 -0.000085 11 H 0.006698 -0.006974 12 C 0.359875 0.364902 13 H 0.606477 -0.037738 14 H -0.037738 0.599610 Mulliken charges: 1 1 C -0.115914 2 C -0.115914 3 C -0.123141 4 C -0.123141 5 H 0.122730 6 H 0.122730 7 H 0.126013 8 H 0.126013 9 C -0.298714 10 H 0.139520 11 H 0.149506 12 C -0.298714 13 H 0.149506 14 H 0.139520 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006817 2 C 0.006817 3 C 0.002872 4 C 0.002872 9 C -0.009689 12 C -0.009689 APT charges: 1 1 C 0.000921 2 C 0.000922 3 C -0.029424 4 C -0.029424 5 H 0.001356 6 H 0.001355 7 H -0.002461 8 H -0.002461 9 C 0.103931 10 H -0.031002 11 H -0.043320 12 C 0.103930 13 H -0.043320 14 H -0.031002 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.002277 2 C 0.002277 3 C -0.031885 4 C -0.031885 9 C 0.029609 12 C 0.029608 Electronic spatial extent (au): = 508.2328 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3774 Y= 0.0000 Z= 0.0000 Tot= 0.3774 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2388 YY= -34.5694 ZZ= -38.5576 XY= 0.0000 XZ= 0.0000 YZ= -0.4012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5498 YY= 1.2192 ZZ= -2.7690 XY= 0.0000 XZ= 0.0000 YZ= -0.4012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.8054 YYY= 0.0000 ZZZ= 0.0000 XYY= -0.2166 XXY= 0.0000 XXZ= 0.0000 XZZ= -2.6585 YZZ= 0.0000 YYZ= 0.0000 XYZ= -0.6678 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -305.8750 YYYY= -295.4347 ZZZZ= -60.8392 XXXY= 0.0000 XXXZ= 0.0001 YYYX= -0.0001 YYYZ= -4.1379 ZZZX= 0.0000 ZZZY= 1.8242 XXYY= -102.0968 XXZZ= -65.2253 YYZZ= -67.0430 XXYZ= -3.0001 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.185619243163D+02 E-N=-9.769133273943D+02 KE= 2.310703212379D+02 Exact polarizability: 69.199 0.000 69.200 0.000 -1.587 34.743 Approx polarizability: 104.989 0.000 105.296 0.000 -2.450 51.104 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 --- -12.5873 -7.8650 -4.9766 0.0007 0.0009 0.0009 Low frequencies --- 189.2788 300.9848 480.9054 Diagonal vibrational polarizability: 0.9944280 1.1419971 3.9890546 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 -- 189.2788 300.9844 480.9054 Red. masses -- 1.7772 2.2136 2.7294 Frc consts -- 0.0375 0.1182 0.3719 IR Inten -- 0.5316 0.7639 5.2733 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.09 -0.02 0.03 0.13 -0.11 0.11 -0.04 2 6 0.02 0.01 0.09 0.02 0.03 0.13 0.11 0.11 -0.04 3 6 0.02 0.01 0.05 0.00 0.00 -0.18 0.09 0.05 0.05 4 6 0.02 -0.01 -0.05 0.00 0.00 -0.18 -0.09 0.05 0.05 5 1 0.04 -0.04 -0.24 -0.04 -0.01 0.13 -0.17 0.06 0.15 6 1 0.04 0.04 0.24 0.04 -0.01 0.13 0.17 0.06 0.15 7 1 0.06 0.03 0.17 -0.05 -0.03 -0.45 -0.04 0.08 0.34 8 1 0.06 -0.03 -0.17 0.05 -0.03 -0.45 0.04 0.08 0.34 9 6 -0.04 -0.05 0.14 -0.05 -0.01 0.04 -0.13 -0.13 -0.07 10 1 0.07 0.00 0.41 0.07 0.00 0.29 -0.09 0.00 0.19 11 1 -0.29 -0.28 0.18 -0.34 -0.08 0.09 -0.31 -0.33 -0.03 12 6 -0.04 0.05 -0.14 0.05 -0.01 0.04 0.13 -0.13 -0.07 13 1 -0.29 0.28 -0.18 0.34 -0.08 0.09 0.31 -0.33 -0.03 14 1 0.07 0.00 -0.41 -0.07 0.00 0.29 0.09 0.00 0.19 4 5 6 A A A Frequencies -- 519.3866 572.5630 674.7594 Red. masses -- 2.1597 5.4053 1.2805 Frc consts -- 0.3433 1.0440 0.3435 IR Inten -- 0.2283 0.1699 51.8344 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.17 -0.21 -0.03 0.03 0.05 -0.04 -0.02 2 6 0.00 -0.02 -0.17 -0.21 0.03 -0.03 -0.05 -0.04 -0.02 3 6 0.03 0.00 0.15 0.00 0.34 0.01 -0.04 -0.01 -0.06 4 6 0.03 0.00 -0.15 0.00 -0.34 -0.01 0.04 -0.01 -0.06 5 1 -0.04 0.08 0.52 -0.06 0.22 -0.05 0.03 0.07 0.43 6 1 -0.04 -0.08 -0.52 -0.06 -0.22 0.05 -0.03 0.07 0.43 7 1 0.01 -0.02 -0.02 0.07 0.36 0.19 0.10 0.05 0.45 8 1 0.01 0.02 0.02 0.07 -0.36 -0.19 -0.10 0.05 0.45 9 6 -0.01 -0.02 -0.01 0.19 -0.06 0.03 0.02 0.04 -0.01 10 1 0.13 -0.05 0.23 0.03 0.19 0.03 0.13 0.01 0.16 11 1 -0.31 -0.07 0.04 0.18 -0.07 0.03 -0.19 0.02 0.03 12 6 -0.01 0.02 0.01 0.19 0.06 -0.03 -0.02 0.04 -0.01 13 1 -0.31 0.07 -0.04 0.18 0.07 -0.03 0.19 0.02 0.03 14 1 0.13 0.05 -0.23 0.03 -0.19 -0.03 -0.13 0.01 0.16 7 8 9 A A A Frequencies -- 765.2115 781.6867 858.7779 Red. masses -- 1.6613 1.4977 3.3424 Frc consts -- 0.5731 0.5392 1.4524 IR Inten -- 8.0459 0.7958 0.5490 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.06 0.02 -0.01 0.04 0.13 -0.08 0.02 -0.04 2 6 -0.09 -0.06 0.02 -0.01 -0.04 -0.13 -0.08 -0.02 0.04 3 6 -0.02 0.05 0.08 -0.01 -0.05 -0.03 -0.10 -0.13 0.03 4 6 0.02 0.05 0.08 -0.01 0.05 0.03 -0.10 0.13 -0.03 5 1 0.13 -0.06 -0.23 0.02 -0.03 -0.26 -0.14 -0.04 0.05 6 1 -0.13 -0.06 -0.23 0.02 0.03 0.26 -0.14 0.04 -0.05 7 1 0.07 0.02 -0.16 0.07 0.02 0.62 -0.31 -0.15 -0.06 8 1 -0.07 0.02 -0.16 0.07 -0.02 -0.62 -0.31 0.15 0.06 9 6 0.01 0.03 -0.09 0.00 0.01 0.03 0.20 0.16 0.06 10 1 0.13 0.16 0.31 -0.03 0.01 -0.04 0.25 0.29 0.30 11 1 -0.22 -0.42 -0.03 0.10 0.00 0.01 -0.05 0.04 0.10 12 6 -0.01 0.03 -0.09 0.00 -0.01 -0.03 0.20 -0.16 -0.06 13 1 0.22 -0.42 -0.03 0.10 0.00 -0.01 -0.05 -0.04 -0.10 14 1 -0.13 0.16 0.31 -0.03 -0.01 0.04 0.25 -0.29 -0.30 10 11 12 A A A Frequencies -- 938.1887 971.1982 972.5680 Red. masses -- 2.2690 2.7570 1.3134 Frc consts -- 1.1767 1.5321 0.7320 IR Inten -- 5.3708 0.6524 2.1751 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.04 0.02 -0.12 0.20 -0.06 -0.02 0.01 -0.08 2 6 -0.05 0.04 0.02 -0.12 -0.20 0.06 0.02 0.01 -0.08 3 6 -0.08 -0.14 0.03 0.05 -0.09 0.00 0.01 -0.03 0.07 4 6 0.08 -0.14 0.03 0.05 0.09 0.00 -0.01 -0.03 0.07 5 1 0.18 0.24 -0.08 -0.04 0.38 -0.05 -0.07 0.12 0.51 6 1 -0.18 0.24 -0.08 -0.04 -0.38 0.05 0.07 0.12 0.51 7 1 -0.23 -0.15 0.05 0.42 -0.11 -0.11 -0.06 -0.09 -0.43 8 1 0.23 -0.15 0.05 0.42 0.11 0.11 0.06 -0.09 -0.43 9 6 -0.15 0.05 -0.03 0.03 -0.09 -0.04 0.03 0.02 0.00 10 1 -0.33 0.34 -0.04 0.11 -0.19 -0.02 0.02 0.08 0.05 11 1 -0.13 0.16 -0.03 0.05 -0.12 -0.04 0.02 -0.08 0.01 12 6 0.15 0.05 -0.03 0.03 0.09 0.04 -0.03 0.02 0.00 13 1 0.13 0.16 -0.03 0.05 0.12 0.04 -0.02 -0.08 0.01 14 1 0.33 0.34 -0.04 0.11 0.19 0.02 -0.02 0.08 0.05 13 14 15 A A A Frequencies -- 989.2769 1012.6248 1053.4412 Red. masses -- 1.2516 3.2646 1.9997 Frc consts -- 0.7217 1.9723 1.3075 IR Inten -- 0.0434 2.6473 1.1042 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.08 0.17 -0.09 -0.02 -0.01 0.02 0.00 2 6 0.01 0.02 0.08 -0.17 -0.09 -0.02 -0.01 -0.02 0.00 3 6 -0.01 -0.01 -0.05 0.01 0.17 0.01 0.01 -0.01 0.10 4 6 -0.01 0.01 0.05 -0.01 0.17 0.01 0.01 0.01 -0.10 5 1 -0.07 0.05 0.56 0.14 -0.04 0.30 -0.04 0.01 0.14 6 1 -0.07 -0.05 -0.56 -0.14 -0.04 0.30 -0.04 -0.01 -0.14 7 1 0.04 0.04 0.39 0.00 0.14 -0.21 0.02 -0.04 -0.14 8 1 0.04 -0.04 -0.39 0.00 0.14 -0.21 0.02 0.04 0.14 9 6 0.00 -0.02 0.01 -0.17 -0.09 0.03 -0.02 0.01 0.18 10 1 -0.01 -0.03 -0.02 -0.26 -0.19 -0.26 -0.28 0.02 -0.29 11 1 0.06 -0.04 0.00 0.09 0.21 -0.02 0.48 0.12 0.09 12 6 0.00 0.02 -0.01 0.17 -0.09 0.03 -0.02 -0.01 -0.18 13 1 0.06 0.04 0.00 -0.09 0.21 -0.02 0.48 -0.12 -0.09 14 1 -0.01 0.03 0.02 0.26 -0.19 -0.26 -0.28 -0.02 0.29 16 17 18 A A A Frequencies -- 1078.0180 1182.5532 1201.1555 Red. masses -- 1.7037 1.0322 1.1380 Frc consts -- 1.1666 0.8504 0.9673 IR Inten -- 2.0282 0.0086 4.0317 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 -0.02 0.01 0.01 0.00 -0.01 -0.01 0.00 2 6 0.01 -0.06 0.02 0.01 -0.01 0.00 0.01 -0.01 0.00 3 6 0.05 0.05 -0.03 0.00 0.01 0.00 0.00 0.00 0.06 4 6 0.05 -0.05 0.03 0.00 -0.01 0.00 0.00 0.00 0.06 5 1 0.16 0.34 0.04 0.22 0.39 -0.03 -0.04 -0.07 -0.05 6 1 0.16 -0.34 -0.04 0.22 -0.39 0.03 0.04 -0.07 -0.05 7 1 0.16 0.05 0.04 -0.42 0.02 0.04 -0.13 -0.01 -0.07 8 1 0.16 -0.05 -0.04 -0.42 -0.02 -0.04 0.13 -0.01 -0.07 9 6 -0.06 0.13 0.01 -0.01 0.02 0.02 0.01 -0.01 -0.05 10 1 -0.18 0.38 0.09 0.16 -0.30 -0.04 0.20 -0.23 0.05 11 1 -0.21 0.26 0.04 0.05 -0.01 0.01 -0.37 0.47 0.00 12 6 -0.06 -0.13 -0.01 -0.01 -0.02 -0.02 -0.01 -0.01 -0.05 13 1 -0.21 -0.26 -0.04 0.05 0.01 -0.01 0.37 0.47 0.00 14 1 -0.18 -0.38 -0.09 0.16 0.30 0.04 -0.20 -0.23 0.05 19 20 21 A A A Frequencies -- 1213.4489 1280.8965 1369.8134 Red. masses -- 1.1002 1.2137 1.2872 Frc consts -- 0.9545 1.1733 1.4231 IR Inten -- 0.9317 5.0351 0.5166 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.01 0.04 0.01 0.00 0.02 0.04 -0.01 2 6 -0.02 0.03 0.01 0.04 -0.01 0.00 -0.02 0.04 -0.01 3 6 0.04 -0.03 0.01 -0.03 -0.02 0.03 -0.05 0.01 0.01 4 6 -0.04 -0.03 0.01 -0.03 0.02 -0.03 0.05 0.01 0.01 5 1 0.21 0.37 -0.05 0.13 0.19 0.00 -0.16 -0.30 0.03 6 1 -0.21 0.37 -0.05 0.13 -0.19 0.00 0.16 -0.30 0.03 7 1 0.53 -0.04 -0.08 -0.20 -0.02 0.00 0.33 0.00 -0.04 8 1 -0.53 -0.04 -0.08 -0.20 0.02 0.00 -0.33 0.00 -0.04 9 6 0.00 -0.02 0.00 0.01 -0.06 -0.05 0.05 -0.07 0.00 10 1 0.05 -0.12 -0.02 -0.27 0.42 0.00 -0.23 0.39 0.03 11 1 -0.05 0.07 0.00 0.10 -0.37 -0.06 -0.12 0.19 0.02 12 6 0.00 -0.02 0.00 0.01 0.06 0.05 -0.05 -0.07 0.00 13 1 0.05 0.07 0.00 0.10 0.37 0.06 0.12 0.19 0.02 14 1 -0.05 -0.12 -0.02 -0.27 -0.42 0.00 0.23 0.39 0.03 22 23 24 A A A Frequencies -- 1379.3812 1418.4964 1456.0231 Red. masses -- 1.5661 1.5849 1.6794 Frc consts -- 1.7557 1.8790 2.0976 IR Inten -- 2.7522 1.4580 0.0663 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.00 -0.01 -0.06 0.01 -0.01 0.14 -0.02 2 6 -0.02 0.01 0.00 0.01 -0.06 0.01 -0.01 -0.14 0.02 3 6 0.03 0.03 0.01 0.09 0.04 -0.02 0.10 0.04 -0.02 4 6 0.03 -0.03 -0.01 -0.09 0.04 -0.02 0.10 -0.04 0.02 5 1 -0.06 -0.08 0.02 0.22 0.38 -0.03 -0.28 -0.35 0.03 6 1 -0.06 0.08 -0.02 -0.22 0.38 -0.03 -0.28 0.35 -0.03 7 1 0.13 0.02 -0.02 -0.30 0.06 0.03 -0.49 0.05 0.06 8 1 0.13 -0.02 0.02 0.30 0.06 0.03 -0.49 -0.05 -0.06 9 6 -0.05 0.14 -0.03 0.10 -0.06 0.00 -0.01 0.00 0.00 10 1 0.12 -0.10 0.00 -0.16 0.36 0.03 -0.08 0.04 -0.06 11 1 0.26 -0.59 -0.05 -0.12 0.13 0.03 -0.10 -0.01 0.00 12 6 -0.05 -0.14 0.03 -0.10 -0.06 0.00 -0.01 0.00 0.00 13 1 0.26 0.59 0.05 0.12 0.13 0.03 -0.10 0.01 0.00 14 1 0.12 0.10 0.00 0.16 0.36 0.03 -0.08 -0.04 0.06 25 26 27 A A A Frequencies -- 1499.0384 1510.5715 1659.4837 Red. masses -- 1.0805 1.1067 7.0653 Frc consts -- 1.4306 1.4879 11.4638 IR Inten -- 1.7469 2.1579 1.6137 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.25 0.28 -0.01 2 6 0.01 -0.01 0.00 0.00 0.01 0.00 0.25 -0.28 0.01 3 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.33 0.16 0.03 4 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.33 -0.16 -0.03 5 1 0.01 0.03 0.00 0.02 0.02 -0.01 0.04 -0.17 0.04 6 1 -0.01 0.03 0.00 0.02 -0.02 0.01 0.04 0.17 -0.04 7 1 0.01 0.00 0.00 0.06 -0.01 -0.01 0.24 0.19 -0.07 8 1 -0.01 0.00 0.00 0.06 0.01 0.01 0.24 -0.19 0.07 9 6 -0.04 -0.03 -0.03 0.05 0.03 0.03 0.03 0.03 0.02 10 1 0.16 0.10 0.47 -0.15 -0.10 -0.47 0.21 -0.19 0.08 11 1 0.42 0.24 -0.09 -0.43 -0.21 0.09 0.10 -0.03 -0.01 12 6 0.04 -0.03 -0.03 0.05 -0.03 -0.03 0.03 -0.03 -0.02 13 1 -0.42 0.24 -0.09 -0.43 0.21 -0.09 0.10 0.03 0.01 14 1 -0.16 0.10 0.47 -0.15 0.10 0.47 0.21 0.19 -0.08 28 29 30 A A A Frequencies -- 1724.3243 2979.9336 2991.0923 Red. masses -- 5.3621 1.0749 1.0699 Frc consts -- 9.3934 5.6237 5.6398 IR Inten -- 0.5241 14.8571 63.0569 Atom AN X Y Z X Y Z X Y Z 1 6 0.27 0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.27 0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.29 -0.12 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.29 -0.12 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.01 -0.42 0.06 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.01 -0.42 0.06 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.25 -0.15 0.07 0.00 0.01 0.00 0.00 -0.01 0.00 8 1 0.25 -0.15 0.07 0.00 -0.01 0.00 0.00 -0.01 0.00 9 6 0.04 0.01 0.00 -0.01 0.00 -0.05 -0.02 -0.01 -0.05 10 1 0.12 -0.03 0.11 0.04 0.03 -0.04 0.13 0.08 -0.09 11 1 0.07 0.01 -0.01 0.10 0.01 0.69 0.09 0.01 0.68 12 6 -0.04 0.01 0.00 -0.01 0.00 0.05 0.02 -0.01 -0.05 13 1 -0.07 0.01 -0.01 0.10 -0.01 -0.69 -0.09 0.01 0.68 14 1 -0.12 -0.03 0.11 0.04 -0.03 0.04 -0.13 0.08 -0.09 31 32 33 A A A Frequencies -- 3075.7397 3076.0697 3166.1233 Red. masses -- 1.0922 1.0860 1.0837 Frc consts -- 6.0879 6.0545 6.4003 IR Inten -- 25.3520 42.0015 0.2023 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 -0.04 0.02 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.02 -0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.49 -0.26 0.09 6 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.49 -0.26 0.09 7 1 0.00 -0.04 0.00 0.00 -0.04 0.00 0.00 0.42 -0.05 8 1 0.00 -0.04 0.00 0.00 0.04 0.00 0.00 0.42 -0.05 9 6 -0.04 -0.03 0.04 0.04 0.03 -0.03 0.00 0.00 0.00 10 1 0.53 0.34 -0.29 -0.53 -0.34 0.29 0.02 0.01 -0.01 11 1 -0.03 -0.01 -0.16 0.02 0.01 0.04 0.00 0.00 0.00 12 6 0.04 -0.03 0.04 0.04 -0.03 0.03 0.00 0.00 0.00 13 1 0.03 -0.01 -0.16 0.02 -0.01 -0.05 0.00 0.00 0.00 14 1 -0.52 0.33 -0.28 -0.54 0.35 -0.30 -0.02 0.01 -0.01 34 35 36 A A A Frequencies -- 3173.2082 3187.6944 3197.0615 Red. masses -- 1.0859 1.0965 1.0986 Frc consts -- 6.4421 6.5644 6.6161 IR Inten -- 7.3339 58.2515 23.5349 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.01 0.04 -0.01 0.01 -0.05 0.02 -0.01 2 6 0.03 0.02 -0.01 -0.04 -0.01 0.01 -0.05 -0.02 0.01 3 6 0.00 -0.05 0.01 0.00 -0.05 0.01 0.00 -0.04 0.00 4 6 0.00 0.05 -0.01 0.00 -0.05 0.01 0.00 0.04 0.00 5 1 -0.35 0.19 -0.06 -0.38 0.19 -0.07 0.50 -0.27 0.09 6 1 -0.35 -0.19 0.06 0.38 0.19 -0.07 0.50 0.27 -0.09 7 1 0.00 0.57 -0.06 0.00 0.56 -0.06 0.00 0.40 -0.05 8 1 0.00 -0.57 0.06 0.00 0.55 -0.06 0.00 -0.40 0.05 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.03 -0.02 0.01 0.02 0.01 -0.01 -0.02 -0.01 0.01 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 14 1 -0.03 0.02 -0.01 -0.02 0.01 -0.01 -0.02 0.01 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 80.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 357.03586 357.99799 674.89845 X 1.00000 0.00006 0.00000 Y -0.00006 1.00000 -0.00110 Z 0.00000 0.00110 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.24259 0.24194 0.12834 Rotational constants (GHZ): 5.05479 5.04120 2.67409 Zero-point vibrational energy 322399.4 (Joules/Mol) 77.05532 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 272.33 433.05 691.91 747.28 823.79 (Kelvin) 970.83 1100.97 1124.67 1235.59 1349.84 1397.34 1399.31 1423.35 1456.94 1515.66 1551.03 1701.43 1728.19 1745.88 1842.92 1970.85 1984.62 2040.90 2094.89 2156.78 2173.37 2387.62 2480.92 4287.45 4303.51 4425.30 4425.77 4555.34 4565.53 4586.38 4599.85 Zero-point correction= 0.122795 (Hartree/Particle) Thermal correction to Energy= 0.127974 Thermal correction to Enthalpy= 0.128918 Thermal correction to Gibbs Free Energy= 0.094538 Sum of electronic and zero-point Energies= -233.296116 Sum of electronic and thermal Energies= -233.290938 Sum of electronic and thermal Enthalpies= -233.289994 Sum of electronic and thermal Free Energies= -233.324374 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 80.305 19.965 72.359 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 25.959 Vibrational 78.527 14.003 7.345 Vibration 1 0.633 1.855 2.235 Vibration 2 0.693 1.672 1.411 Vibration 3 0.837 1.292 0.708 Vibration 4 0.874 1.207 0.611 Vibration 5 0.929 1.091 0.499 Q Log10(Q) Ln(Q) Total Bot 0.327898D-43 -43.484261 -100.126212 Total V=0 0.994513D+13 12.997611 29.928104 Vib (Bot) 0.110759D-55 -55.955623 -128.842583 Vib (Bot) 1 0.105766D+01 0.024346 0.056060 Vib (Bot) 2 0.631499D+00 -0.199627 -0.459659 Vib (Bot) 3 0.347504D+00 -0.459040 -1.056978 Vib (Bot) 4 0.310953D+00 -0.507306 -1.168115 Vib (Bot) 5 0.268120D+00 -0.571671 -1.316321 Vib (V=0) 0.335930D+01 0.526249 1.211733 Vib (V=0) 1 0.166989D+01 0.222688 0.512759 Vib (V=0) 2 0.130548D+01 0.115769 0.266567 Vib (V=0) 3 0.110890D+01 0.044892 0.103369 Vib (V=0) 4 0.108881D+01 0.036950 0.085081 Vib (V=0) 5 0.106735D+01 0.028308 0.065181 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281579D+08 7.449600 17.153337 Rotational 0.105139D+06 5.021762 11.563034 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003902 -0.000008173 0.000003284 2 6 0.000005272 0.000008019 -0.000003163 3 6 -0.000003012 -0.000002245 -0.000010426 4 6 -0.000003118 0.000001881 0.000010466 5 1 -0.000000862 0.000002695 -0.000000196 6 1 -0.000001664 -0.000002432 0.000000090 7 1 0.000001934 0.000000735 -0.000002253 8 1 0.000001896 -0.000000735 0.000002264 9 6 -0.000001131 0.000006459 -0.000009991 10 1 0.000000376 0.000003941 -0.000000149 11 1 -0.000001165 -0.000001645 -0.000002441 12 6 -0.000001243 -0.000005798 0.000009822 13 1 -0.000001183 0.000001537 0.000002422 14 1 -0.000000001 -0.000004240 0.000000270 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010466 RMS 0.000004374 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 --- 0.00238 0.00750 0.01770 0.01955 0.03455 Eigenvalues --- 0.03715 0.04808 0.05039 0.05304 0.05449 Eigenvalues --- 0.06016 0.07122 0.07914 0.08127 0.08616 Eigenvalues --- 0.11667 0.12895 0.13845 0.17641 0.18773 Eigenvalues --- 0.19456 0.21319 0.24016 0.35536 0.36220 Eigenvalues --- 0.55933 0.58130 0.68258 0.75619 0.82099 Eigenvalues --- 0.82255 0.83117 0.92847 0.96341 1.33851 Eigenvalues --- 1.43788 Angle between quadratic step and forces= 73.39 degrees. Linear search not attempted -- first point. TrRot= 0.000023 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 2.38138 0.00000 0.00000 0.00010 0.00013 2.38150 Y1 1.37227 -0.00001 0.00000 0.00003 0.00003 1.37229 Z1 -0.19697 0.00000 0.00000 0.00027 0.00027 -0.19670 X2 2.38138 0.00001 0.00000 0.00011 0.00013 2.38150 Y2 -1.37226 0.00001 0.00000 -0.00003 -0.00003 -1.37229 Z2 0.19697 0.00000 0.00000 -0.00027 -0.00027 0.19670 X3 0.21477 0.00000 0.00000 0.00011 0.00013 0.21490 Y3 -2.69294 0.00000 0.00000 -0.00002 -0.00002 -2.69297 Z3 0.12161 -0.00001 0.00000 -0.00025 -0.00025 0.12136 X4 0.21477 0.00000 0.00000 0.00010 0.00013 0.21489 Y4 2.69294 0.00000 0.00000 0.00002 0.00002 2.69297 Z4 -0.12161 0.00001 0.00000 0.00025 0.00025 -0.12136 X5 4.17798 0.00000 0.00000 0.00010 0.00013 4.17811 Y5 2.31888 0.00000 0.00000 0.00015 0.00015 2.31903 Z5 -0.51554 0.00000 0.00000 0.00063 0.00063 -0.51490 X6 4.17799 0.00000 0.00000 0.00010 0.00013 4.17811 Y6 -2.31888 0.00000 0.00000 -0.00015 -0.00015 -2.31903 Z6 0.51554 0.00000 0.00000 -0.00063 -0.00063 0.51490 X7 0.21854 0.00000 0.00000 0.00023 0.00025 0.21879 Y7 -4.73607 0.00000 0.00000 -0.00006 -0.00006 -4.73613 Z7 0.34961 0.00000 0.00000 -0.00060 -0.00060 0.34901 X8 0.21854 0.00000 0.00000 0.00023 0.00025 0.21878 Y8 4.73607 0.00000 0.00000 0.00006 0.00006 4.73613 Z8 -0.34961 0.00000 0.00000 0.00060 0.00060 -0.34901 X9 -2.25869 0.00000 0.00000 -0.00010 -0.00008 -2.25876 Y9 1.38218 0.00001 0.00000 0.00016 0.00016 1.38234 Z9 0.45370 -0.00001 0.00000 -0.00038 -0.00038 0.45332 X10 -3.84969 0.00000 0.00000 0.00027 0.00029 -3.84939 Y10 2.40398 0.00000 0.00000 0.00008 0.00008 2.40407 Z10 -0.39311 0.00000 0.00000 -0.00118 -0.00118 -0.39429 X11 -2.57157 0.00000 0.00000 -0.00087 -0.00085 -2.57242 Y11 1.43957 0.00000 0.00000 0.00077 0.00077 1.44034 Z11 2.51488 0.00000 0.00000 -0.00052 -0.00052 2.51436 X12 -2.25869 0.00000 0.00000 -0.00010 -0.00008 -2.25876 Y12 -1.38219 -0.00001 0.00000 -0.00016 -0.00016 -1.38234 Z12 -0.45370 0.00001 0.00000 0.00038 0.00038 -0.45332 X13 -2.57157 0.00000 0.00000 -0.00087 -0.00085 -2.57242 Y13 -1.43958 0.00000 0.00000 -0.00077 -0.00077 -1.44035 Z13 -2.51488 0.00000 0.00000 0.00052 0.00052 -2.51436 X14 -3.84968 0.00000 0.00000 0.00027 0.00029 -3.84939 Y14 -2.40399 0.00000 0.00000 -0.00008 -0.00008 -2.40407 Z14 0.39311 0.00000 0.00000 0.00118 0.00118 0.39429 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001183 0.001800 YES RMS Displacement 0.000451 0.001200 YES Predicted change in Energy=-1.185851D-08 Optimization completed. -- Stationary point found. 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SEVERN'S DESK Job cpu time: 0 days 0 hours 2 minutes 19.0 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 23 17:03:01 2016.