Entering Gaussian System, Link 0=g03 Initial command: /home/gaussian/g03/l1.exe /disk2/scratch2/Gau-2284.inp -scrdir=/disk2/scratch2/ Entering Link 1 = /home/gaussian/g03/l1.exe PID= 2285. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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 DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA 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 subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- 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 03, Revision B.03, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 2003. ********************************************* Gaussian 03: x86-Linux-G03RevB.03 4-May-2003 8-Sep-2004 ********************************************* %chk=outwardTS.chk -------------------------------------------------------- # b3lyp/6-31g(d) guess=read geom=checkpoint freq=noraman -------------------------------------------------------- 1/10=4,29=2,30=1,38=1/1,3; 2/40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/5=1/1; 5/5=2,38=6/2; 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; --------- outwardTS --------- Z-Matrix taken from the checkpoint file: outwardTS.chk Charge = 0 Multiplicity = 1 C C,1,B1 C,1,B2,2,A1 C,2,B3,1,A2,3,D1,0 C,3,B4,1,A3,2,D2,0 O,5,B5,3,A4,1,D3,0 H,1,B6,2,A5,4,D4,0 H,2,B7,1,A6,3,D5,0 H,4,B8,2,A7,1,D6,0 H,4,B9,2,A8,1,D7,0 H,3,B10,1,A9,2,D8,0 H,5,B11,3,A10,1,D9,0 Variables: B4=1.47501487 B5=1.21889737 B6=1.08842453 B7=1.08853688 B8=1.0943204 B9=1.08340119 B10=1.08648551 B11=1.11520644 A3=122.74787 A4=124.52460821 A5=129.5330612 A6=129.41332071 A7=122.72434809 A8=119.24552822 A9=119.23358448 A10=114.71959675 D3=-180.45391858 D4=-158.57027604 D5=-154.8363583 D7=63.2884452 D8=62.16858855 D9=1.10195609 B1=1.36860455 B2=1.44249942 B3=1.43252622 A1=104.2233582 A2=104.63408338 D1=18.92465447 D2=-140.91316115 D6=-141.66673423 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B4 1.475 calculate D2E/DX2 analytically ! ! B5 1.2189 calculate D2E/DX2 analytically ! ! B6 1.0884 calculate D2E/DX2 analytically ! ! B7 1.0885 calculate D2E/DX2 analytically ! ! B8 1.0943 calculate D2E/DX2 analytically ! ! B9 1.0834 calculate D2E/DX2 analytically ! ! B10 1.0865 calculate D2E/DX2 analytically ! ! B11 1.1152 calculate D2E/DX2 analytically ! ! A3 122.7479 calculate D2E/DX2 analytically ! ! A4 124.5246 calculate D2E/DX2 analytically ! ! A5 129.5331 calculate D2E/DX2 analytically ! ! A6 129.4133 calculate D2E/DX2 analytically ! ! A7 122.7243 calculate D2E/DX2 analytically ! ! A8 119.2455 calculate D2E/DX2 analytically ! ! A9 119.2336 calculate D2E/DX2 analytically ! ! A10 114.7196 calculate D2E/DX2 analytically ! ! D3 -180.4539 calculate D2E/DX2 analytically ! ! D4 -158.5703 calculate D2E/DX2 analytically ! ! D5 -154.8364 calculate D2E/DX2 analytically ! ! D7 63.2884 calculate D2E/DX2 analytically ! ! D8 62.1686 calculate D2E/DX2 analytically ! ! D9 1.102 calculate D2E/DX2 analytically ! ! B1 1.3686 calculate D2E/DX2 analytically ! ! B2 1.4425 calculate D2E/DX2 analytically ! ! B3 1.4325 calculate D2E/DX2 analytically ! ! A1 104.2234 calculate D2E/DX2 analytically ! ! A2 104.6341 calculate D2E/DX2 analytically ! ! D1 18.9247 calculate D2E/DX2 analytically ! ! D2 -140.9132 calculate D2E/DX2 analytically ! ! D6 -141.6667 calculate D2E/DX2 analytically ! ------------------------------------------------------------------------ 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 -1.314445 -0.354627 0.081327 2 6 0 -1.314445 -0.354627 1.449931 3 6 0 0.083835 -0.354627 -0.273099 4 6 0 -0.003314 0.094904 1.811852 5 6 0 0.620682 0.427552 -1.402550 6 8 0 1.795642 0.457566 -1.725471 7 1 0 -2.153099 -0.317936 -0.611481 8 1 0 -2.075621 -0.712220 2.141054 9 1 0 0.550746 -0.318769 2.660044 10 1 0 0.308815 1.094595 1.534448 11 1 0 0.706936 -1.193061 0.025604 12 1 0 -0.136788 1.035413 -1.950665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368605 0.000000 3 C 1.442499 2.219013 0.000000 4 C 2.217174 1.432526 2.134641 0.000000 5 C 2.560940 3.534568 1.475015 3.291262 0.000000 6 O 3.687387 4.518349 2.387326 3.985024 1.218897 7 H 1.088425 2.225782 2.262680 3.265663 2.979161 8 H 2.224801 1.088537 3.258721 2.248173 4.596332 9 H 3.182767 2.223645 2.970290 1.094320 4.131169 10 H 2.616635 2.177696 2.327678 1.083401 3.027897 11 H 2.189077 2.611066 1.086486 2.313869 2.161817 12 H 2.729117 3.857868 2.189775 3.880581 1.115206 6 7 8 9 10 6 O 0.000000 7 H 4.175516 0.000000 8 H 5.595096 2.781710 0.000000 9 H 4.624414 4.244249 2.705912 0.000000 10 H 3.639166 3.558268 3.052554 1.822936 0.000000 11 H 2.641233 3.058025 3.528309 2.780118 2.769202 12 H 2.029509 2.773171 4.853397 4.854395 3.513983 11 12 11 H 0.000000 12 H 3.095740 0.000000 Stoichiometry C5H6O Framework group C1[X(C5H6O)] Deg. of freedom 30 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 -0.896090 -1.027725 0.030768 2 6 0 -1.979305 -0.193324 -0.028391 3 6 0 0.202301 -0.158670 0.375859 4 6 0 -1.419143 1.117380 -0.171236 5 6 0 1.548945 -0.304417 -0.208073 6 8 0 2.497099 0.415382 0.053850 7 1 0 -0.831783 -2.095028 -0.172693 8 1 0 -3.034944 -0.420386 0.109381 9 1 0 -1.839745 1.997720 0.324376 10 1 0 -0.839741 1.351810 -1.056162 11 1 0 0.181665 0.371695 1.323877 12 1 0 1.647503 -1.128328 -0.953151 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9723903 2.1684421 1.8673114 Standard basis: 6-31G(d) (6D, 7F) There are 102 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 204.4332169222 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 102 RedAO= T NBF= 102 NBsUse= 102 1.00D-06 NBFU= 102 Initial guess read from the checkpoint file: outwardTS.chk 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) 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) 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(RB+HF-LYP) = -269.241025966 A.U. after 1 cycles Convg = 0.6393D-09 -V/T = 2.0094 S**2 = 0.0000 Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 102 NOA= 22 NOB= 22 NVA= 80 NVB= 80 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 39 IRICut= 39 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 39 degrees of freedom in the 1st order CPHF. 36 vectors were produced by pass 0. AX will form 36 AO Fock derivatives at one time. 36 vectors were produced by pass 1. 36 vectors were produced by pass 2. 36 vectors were produced by pass 3. 36 vectors were produced by pass 4. 23 vectors were produced by pass 5. 3 vectors were produced by pass 6. 1 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 1.78D-15 Conv= 1.00D-12. Inverted reduced A of dimension 207 with in-core refinement. Isotropic polarizability for W= 0.000000 58.37 Bohr**3. End of Minotr Frequency-dependent properties file 721 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14121 -10.26890 -10.22714 -10.21481 -10.20611 Alpha occ. eigenvalues -- -10.20504 -1.03378 -0.85103 -0.72527 -0.66294 Alpha occ. eigenvalues -- -0.58153 -0.55029 -0.50441 -0.46208 -0.44370 Alpha occ. eigenvalues -- -0.42144 -0.39886 -0.38798 -0.37837 -0.27356 Alpha occ. eigenvalues -- -0.25664 -0.24184 Alpha virt. eigenvalues -- -0.07662 0.00233 0.04505 0.12238 0.12762 Alpha virt. eigenvalues -- 0.13591 0.15591 0.16594 0.18745 0.22450 Alpha virt. eigenvalues -- 0.26885 0.31145 0.33771 0.39023 0.49756 Alpha virt. eigenvalues -- 0.53568 0.54459 0.55149 0.56199 0.58191 Alpha virt. eigenvalues -- 0.59703 0.64190 0.65158 0.67064 0.69874 Alpha virt. eigenvalues -- 0.75469 0.76752 0.80545 0.82179 0.83321 Alpha virt. eigenvalues -- 0.85298 0.86463 0.89417 0.90978 0.93756 Alpha virt. eigenvalues -- 0.98509 1.00202 1.03090 1.07537 1.10686 Alpha virt. eigenvalues -- 1.12758 1.16799 1.27264 1.38312 1.50037 Alpha virt. eigenvalues -- 1.52993 1.56192 1.67171 1.75629 1.76229 Alpha virt. eigenvalues -- 1.77434 1.81823 1.84128 1.87114 1.89939 Alpha virt. eigenvalues -- 1.96824 2.01664 2.04661 2.06861 2.10944 Alpha virt. eigenvalues -- 2.17329 2.19624 2.27967 2.36230 2.42767 Alpha virt. eigenvalues -- 2.44628 2.50272 2.56800 2.60494 2.70215 Alpha virt. eigenvalues -- 2.79616 2.90713 2.95078 2.99337 3.85107 Alpha virt. eigenvalues -- 4.08187 4.12625 4.20255 4.34419 4.50044 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.996718 0.553649 0.368629 -0.089338 -0.021189 0.004163 2 C 0.553649 4.923690 -0.068576 0.455038 0.003607 -0.000168 3 C 0.368629 -0.068576 5.383112 0.109229 0.317415 -0.061479 4 C -0.089338 0.455038 0.109229 5.175538 0.001469 -0.000855 5 C -0.021189 0.003607 0.317415 0.001469 4.632126 0.528505 6 O 0.004163 -0.000168 -0.061479 -0.000855 0.528505 7.984874 7 H 0.361901 -0.046384 -0.050726 0.010343 -0.000860 0.000027 8 H -0.036776 0.357901 0.007777 -0.047162 -0.000122 0.000001 9 H 0.007511 -0.038966 0.001225 0.346235 -0.000131 0.000014 10 H -0.026588 -0.018178 -0.009622 0.378807 0.000712 0.000210 11 H -0.026730 -0.022349 0.356497 -0.007660 -0.035056 0.003009 12 H 0.014315 -0.000491 -0.127004 0.000534 0.344373 -0.054412 7 8 9 10 11 12 1 C 0.361901 -0.036776 0.007511 -0.026588 -0.026730 0.014315 2 C -0.046384 0.357901 -0.038966 -0.018178 -0.022349 -0.000491 3 C -0.050726 0.007777 0.001225 -0.009622 0.356497 -0.127004 4 C 0.010343 -0.047162 0.346235 0.378807 -0.007660 0.000534 5 C -0.000860 -0.000122 -0.000131 0.000712 -0.035056 0.344373 6 O 0.000027 0.000001 0.000014 0.000210 0.003009 -0.054412 7 H 0.578962 -0.000597 -0.000242 -0.000114 0.002279 0.002652 8 H -0.000597 0.572540 -0.000560 0.002473 -0.000060 0.000010 9 H -0.000242 -0.000560 0.568909 -0.042746 0.001637 0.000004 10 H -0.000114 0.002473 -0.042746 0.513718 -0.002245 -0.000060 11 H 0.002279 -0.000060 0.001637 -0.002245 0.533678 0.006019 12 H 0.002652 0.000010 0.000004 -0.000060 0.006019 0.714685 Mulliken atomic charges: 1 1 C -0.106265 2 C -0.098772 3 C -0.226475 4 C -0.332179 5 C 0.229151 6 O -0.403889 7 H 0.142758 8 H 0.144573 9 H 0.157110 10 H 0.203633 11 H 0.190982 12 H 0.099374 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.036493 2 C 0.045800 3 C -0.035494 4 C 0.028564 5 C 0.328526 6 O -0.403889 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.002860 2 C -0.073255 3 C -0.229773 4 C 0.137136 5 C 0.868119 6 O -0.688634 7 H 0.041422 8 H 0.032691 9 H -0.011565 10 H 0.002626 11 H 0.002535 12 H -0.084162 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.044282 2 C -0.040564 3 C -0.227238 4 C 0.128197 5 C 0.783957 6 O -0.688634 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 634.4383 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.1673 Y= -0.7439 Z= -0.2906 Tot= 3.2664 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.3156 YY= -32.9933 ZZ= -35.2626 XY= -3.3995 XZ= -1.0834 YZ= 0.3172 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.7918 YY= 3.5305 ZZ= 1.2613 XY= -3.3995 XZ= -1.0834 YZ= 0.3172 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -22.6352 YYY= 0.7402 ZZZ= 0.5392 XYY= -0.0521 XXY= -5.4844 XXZ= 0.6073 XZZ= 5.8293 YZZ= 2.4256 YYZ= -0.9377 XYZ= -0.6612 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -628.8112 YYYY= -155.0307 ZZZZ= -56.8107 XXXY= -9.7008 XXXZ= -5.2338 YYYX= 0.8931 YYYZ= 2.0895 ZZZX= 0.2134 ZZZY= 0.2263 XXYY= -122.7804 XXZZ= -110.7688 YYZZ= -37.6453 XXYZ= 1.3348 YYXZ= -1.4099 ZZXY= -0.1278 N-N= 2.044332169222D+02 E-N=-1.035184627177D+03 KE= 2.667224629782D+02 Exact polarizability: 84.833 -5.306 57.820 0.701 3.372 32.453 Approx polarizability: 150.652 -13.270 97.536 7.143 4.459 47.059 Full mass-weighted force constant matrix: Low frequencies --- -654.3200 -20.6545 -10.9163 -3.9568 0.0003 0.0006 Low frequencies --- 0.0007 120.2357 211.9482 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 10.2786946 6.9007158 11.9837251 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 -- -654.3198 120.2198 211.9478 Red. masses -- 2.4434 4.3146 3.2899 Frc consts -- 0.6164 0.0367 0.0871 IR Inten -- 4.9925 6.0096 7.5317 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.04 0.03 0.04 0.05 0.03 -0.09 -0.07 0.03 2 6 -0.01 -0.08 -0.04 -0.05 -0.07 0.13 0.00 0.09 0.15 3 6 -0.11 0.17 -0.04 0.01 0.17 -0.16 0.03 -0.19 -0.10 4 6 0.24 -0.07 0.04 -0.18 -0.03 -0.07 0.14 -0.01 -0.10 5 6 -0.04 0.07 -0.02 0.01 0.12 -0.16 0.03 0.02 -0.13 6 8 0.00 -0.01 0.00 0.16 -0.20 0.20 -0.11 0.12 0.14 7 1 -0.06 -0.09 0.28 0.10 0.03 0.13 -0.27 -0.09 0.06 8 1 -0.05 -0.03 -0.26 -0.01 -0.15 0.29 0.00 0.25 0.36 9 1 0.48 -0.09 0.31 -0.17 -0.02 -0.07 0.30 0.12 -0.20 10 1 -0.34 0.04 -0.32 -0.36 -0.05 -0.19 0.13 -0.23 -0.16 11 1 0.08 -0.30 0.24 0.08 0.17 -0.16 0.09 -0.11 -0.15 12 1 -0.07 0.03 0.02 -0.10 0.36 -0.44 0.19 0.27 -0.37 4 5 6 A A A Frequencies -- 274.1189 473.2327 509.5716 Red. masses -- 2.2130 2.4237 5.1219 Frc consts -- 0.0980 0.3198 0.7836 IR Inten -- 3.9850 0.2644 5.5745 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 0.09 -0.10 -0.02 0.18 -0.23 -0.04 -0.08 2 6 0.05 0.00 -0.09 -0.04 0.00 -0.17 -0.20 0.03 0.05 3 6 0.02 -0.06 0.21 0.07 -0.06 -0.07 -0.06 -0.13 0.12 4 6 0.03 0.00 -0.04 -0.08 0.06 0.07 -0.04 -0.05 -0.05 5 6 -0.11 0.11 -0.10 0.11 -0.04 -0.07 0.16 0.15 0.11 6 8 0.00 -0.05 -0.01 0.04 0.04 0.03 0.33 0.05 -0.10 7 1 0.04 0.00 0.04 -0.25 -0.10 0.53 -0.39 -0.04 -0.15 8 1 0.02 0.00 -0.30 -0.06 -0.02 -0.38 -0.22 0.11 0.04 9 1 -0.12 0.02 -0.19 -0.15 -0.10 0.29 0.08 0.08 -0.18 10 1 0.26 -0.03 0.11 -0.05 0.31 0.15 -0.07 -0.26 -0.12 11 1 0.03 -0.06 0.21 0.17 0.08 -0.15 -0.26 -0.35 0.24 12 1 -0.35 0.47 -0.52 0.25 -0.01 -0.08 0.05 0.23 0.01 7 8 9 A A A Frequencies -- 690.9256 719.9823 785.7681 Red. masses -- 1.6614 1.4298 1.9130 Frc consts -- 0.4673 0.4367 0.6959 IR Inten -- 41.3032 15.3578 13.8613 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.12 -0.06 -0.01 -0.03 0.04 -0.02 -0.15 0.07 2 6 0.13 0.02 -0.03 -0.04 0.01 -0.06 0.12 0.02 0.09 3 6 -0.04 -0.04 0.00 -0.06 0.02 -0.07 -0.09 0.03 -0.11 4 6 -0.03 0.08 -0.05 0.05 -0.09 0.05 0.00 0.08 0.03 5 6 -0.05 0.05 0.06 -0.04 0.07 0.01 -0.02 0.06 0.00 6 8 0.02 -0.01 -0.02 0.04 -0.01 0.00 0.03 -0.01 0.00 7 1 -0.15 -0.22 0.46 0.07 -0.01 -0.03 -0.06 -0.08 -0.30 8 1 0.17 0.12 0.52 -0.03 0.15 0.20 0.03 0.07 -0.52 9 1 -0.08 -0.12 0.26 0.13 -0.05 0.05 -0.46 0.10 -0.40 10 1 -0.15 0.36 -0.05 0.56 -0.11 0.39 0.15 0.03 0.11 11 1 -0.24 -0.01 -0.02 -0.22 0.47 -0.33 -0.03 -0.26 0.05 12 1 -0.15 0.08 0.01 -0.05 0.00 0.09 0.06 -0.13 0.21 10 11 12 A A A Frequencies -- 900.4465 903.7964 985.1845 Red. masses -- 1.2833 1.3821 1.2805 Frc consts -- 0.6130 0.6652 0.7322 IR Inten -- 19.1666 31.3399 14.7853 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.08 0.01 0.03 -0.11 -0.01 0.01 -0.02 2 6 0.02 -0.01 0.02 0.02 -0.02 0.11 0.01 0.02 -0.03 3 6 -0.01 -0.06 0.01 0.04 -0.04 0.00 0.01 -0.06 0.03 4 6 -0.04 0.07 -0.07 -0.02 0.03 0.00 0.08 -0.03 0.10 5 6 -0.02 0.02 0.01 -0.04 0.03 0.02 -0.02 0.03 0.00 6 8 0.01 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 7 1 0.12 0.07 -0.55 -0.20 -0.11 0.52 -0.03 0.01 -0.02 8 1 0.00 -0.06 -0.22 -0.02 -0.25 -0.59 0.00 0.07 -0.06 9 1 0.44 0.02 0.43 0.24 0.12 0.04 -0.36 -0.01 -0.29 10 1 -0.21 0.12 -0.17 0.15 -0.15 0.07 -0.55 -0.06 -0.33 11 1 -0.10 0.30 -0.19 -0.09 0.25 -0.17 -0.10 0.49 -0.29 12 1 -0.02 0.03 0.01 -0.07 -0.01 0.06 -0.02 -0.01 0.04 13 14 15 A A A Frequencies -- 1013.5638 1028.6083 1110.7676 Red. masses -- 1.7144 1.4580 1.8312 Frc consts -- 1.0377 0.9089 1.3312 IR Inten -- 2.7330 2.5091 43.8001 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 0.02 -0.03 0.04 0.03 -0.09 -0.06 2 6 0.01 0.01 0.04 0.00 -0.04 -0.09 -0.05 -0.01 0.02 3 6 -0.07 0.05 -0.06 -0.02 -0.01 -0.05 -0.12 0.02 0.11 4 6 0.02 -0.02 0.01 -0.02 0.12 0.09 -0.01 0.08 0.01 5 6 0.07 -0.14 0.14 0.00 -0.01 0.04 0.09 -0.05 -0.12 6 8 -0.01 0.03 -0.04 0.00 0.00 -0.01 0.00 0.01 0.02 7 1 0.10 0.00 0.01 0.03 -0.03 0.04 0.72 -0.12 0.30 8 1 -0.04 0.09 -0.22 0.13 -0.43 0.26 -0.14 0.31 -0.06 9 1 -0.11 -0.07 0.00 0.32 0.50 -0.30 0.08 0.17 -0.06 10 1 0.00 0.07 0.02 -0.05 -0.44 -0.07 0.01 0.00 -0.01 11 1 -0.18 0.10 -0.10 -0.09 -0.10 0.00 -0.15 0.17 0.03 12 1 -0.17 0.56 -0.67 -0.05 0.10 -0.09 0.27 -0.12 -0.02 16 17 18 A A A Frequencies -- 1146.3895 1162.9090 1232.8657 Red. masses -- 1.8774 1.5242 1.9488 Frc consts -- 1.4537 1.2145 1.7452 IR Inten -- 31.9014 26.3069 11.6721 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.04 0.04 0.01 -0.10 -0.03 0.05 0.13 0.06 2 6 -0.09 0.00 0.00 0.04 0.04 -0.04 0.13 0.09 -0.02 3 6 0.08 -0.13 -0.13 0.09 0.08 0.01 -0.10 -0.06 -0.02 4 6 0.01 0.01 0.00 -0.11 -0.04 0.04 -0.08 -0.11 0.03 5 6 -0.09 0.07 0.10 -0.01 -0.01 0.03 0.03 0.00 -0.06 6 8 0.01 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 7 1 0.71 0.04 0.24 -0.19 -0.12 -0.03 -0.02 0.13 0.12 8 1 -0.18 0.35 -0.12 -0.11 0.71 -0.10 0.11 0.17 -0.16 9 1 -0.01 0.01 -0.01 0.25 0.12 0.04 0.14 -0.09 0.15 10 1 -0.10 0.04 -0.06 -0.12 -0.42 -0.05 -0.16 -0.36 -0.08 11 1 0.06 -0.36 -0.01 0.30 0.06 0.04 -0.69 -0.30 0.08 12 1 -0.16 0.06 0.10 -0.13 0.02 -0.02 0.15 -0.07 0.03 19 20 21 A A A Frequencies -- 1314.8992 1408.8621 1467.8615 Red. masses -- 1.4788 1.4422 1.8094 Frc consts -- 1.5064 1.6866 2.2970 IR Inten -- 1.8898 8.3460 1.2606 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.02 0.02 -0.10 -0.05 -0.01 -0.08 -0.09 -0.01 2 6 -0.08 -0.09 0.01 0.02 0.11 0.00 -0.02 0.10 0.00 3 6 0.12 0.05 0.00 0.06 0.02 0.00 0.16 0.08 0.01 4 6 0.03 0.05 0.00 -0.01 -0.03 0.00 0.00 -0.01 0.00 5 6 0.03 -0.02 -0.04 0.04 -0.03 -0.04 -0.04 0.04 0.04 6 8 -0.03 0.01 0.02 0.01 0.04 0.03 -0.05 -0.06 -0.03 7 1 -0.27 -0.03 -0.09 0.37 -0.04 0.02 0.24 -0.08 -0.02 8 1 -0.16 0.24 -0.01 0.12 -0.34 -0.01 0.06 -0.28 -0.01 9 1 0.00 0.11 -0.11 -0.07 -0.14 0.12 -0.09 -0.14 0.11 10 1 0.01 0.21 0.02 0.00 -0.18 -0.02 0.02 -0.17 -0.02 11 1 -0.78 -0.11 0.04 -0.07 -0.01 0.02 -0.39 -0.04 0.06 12 1 -0.30 -0.13 0.02 -0.74 -0.24 0.05 0.71 0.24 -0.04 22 23 24 A A A Frequencies -- 1543.2644 1572.6582 1778.9341 Red. masses -- 1.3676 3.9681 9.4172 Frc consts -- 1.9191 5.7823 17.5587 IR Inten -- 6.6059 3.9430 224.9440 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.00 0.35 -0.14 0.03 -0.02 0.03 0.00 2 6 0.00 -0.10 0.00 -0.24 0.25 -0.01 0.02 -0.02 0.00 3 6 -0.01 0.00 0.00 -0.09 -0.01 -0.01 -0.06 -0.05 -0.01 4 6 0.05 0.14 -0.02 0.04 0.00 -0.01 -0.01 0.01 0.00 5 6 0.00 0.00 0.00 0.02 0.01 -0.01 0.56 0.38 0.12 6 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.36 -0.27 -0.09 7 1 -0.04 0.04 -0.02 -0.46 -0.24 0.05 0.02 0.03 0.03 8 1 -0.05 0.14 0.05 -0.17 -0.39 -0.14 0.01 0.04 0.00 9 1 -0.40 -0.34 0.41 -0.16 -0.26 0.27 0.00 0.01 0.00 10 1 0.17 -0.67 -0.13 -0.07 -0.23 -0.13 0.04 0.00 0.03 11 1 -0.01 0.02 -0.02 0.12 -0.10 0.04 0.23 0.07 -0.04 12 1 -0.01 0.00 0.00 -0.05 -0.03 0.02 -0.45 0.07 0.19 25 26 27 A A A Frequencies -- 2884.9843 3112.4635 3173.1613 Red. masses -- 1.0829 1.0657 1.0852 Frc consts -- 5.3104 6.0828 6.4376 IR Inten -- 140.3797 24.3385 13.6150 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.01 2 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.06 -0.01 0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.01 0.07 0.02 0.00 0.01 0.00 5 6 0.01 -0.06 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.04 -0.65 -0.12 8 1 0.00 0.00 0.00 -0.09 -0.01 0.01 0.71 0.16 -0.09 9 1 0.00 0.00 0.00 0.36 -0.75 -0.44 0.02 -0.05 -0.03 10 1 0.00 0.00 0.00 -0.17 -0.04 0.25 -0.04 -0.01 0.05 11 1 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.03 0.05 12 1 -0.12 0.73 0.67 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 3190.1501 3194.1412 3241.9663 Red. masses -- 1.0878 1.1028 1.1024 Frc consts -- 6.5227 6.6293 6.8266 IR Inten -- 5.8573 20.8627 4.2893 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.01 -0.06 -0.01 0.00 0.00 0.00 2 6 0.02 0.00 0.00 -0.06 -0.01 0.01 0.00 0.00 0.00 3 6 0.00 0.04 0.07 0.00 0.01 0.02 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.05 0.00 0.08 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.02 -0.27 -0.05 -0.04 0.67 0.13 0.00 -0.02 0.00 8 1 -0.16 -0.03 0.02 0.63 0.13 -0.08 0.04 0.01 -0.01 9 1 0.00 0.01 0.01 0.01 -0.03 -0.01 0.10 -0.23 -0.12 10 1 0.00 0.00 0.00 -0.01 0.00 0.02 0.52 0.19 -0.78 11 1 0.04 -0.46 -0.82 0.02 -0.15 -0.27 0.00 0.00 0.00 12 1 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 0.00 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 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 8 and mass 15.99491 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Molecular mass: 82.04186 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 180.97378 832.27547 966.49183 X 0.99980 -0.01929 -0.00591 Y 0.01946 0.99937 0.02964 Z 0.00533 -0.02975 0.99954 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.47860 0.10407 0.08962 Rotational constants (GHZ): 9.97239 2.16844 1.86731 1 imaginary frequencies ignored. Zero-point vibrational energy 246153.5 (Joules/Mol) 58.83209 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 172.97 304.95 394.40 680.88 733.16 (Kelvin) 994.09 1035.89 1130.54 1295.54 1300.36 1417.46 1458.29 1479.94 1598.14 1649.40 1673.16 1773.82 1891.84 2027.04 2111.92 2220.41 2262.70 2559.49 4150.84 4478.14 4565.47 4589.91 4595.65 4664.46 Zero-point correction= 0.093755 (Hartree/Particle) Thermal correction to Energy= 0.099371 Thermal correction to Enthalpy= 0.100315 Thermal correction to Gibbs Free Energy= 0.064535 Sum of electronic and zero-point Energies= -269.147271 Sum of electronic and thermal Energies= -269.141655 Sum of electronic and thermal Enthalpies= -269.140711 Sum of electronic and thermal Free Energies= -269.176491 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 62.356 19.792 75.305 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.128 Rotational 0.889 2.981 26.479 Vibrational 60.579 13.831 9.699 Vibration 1 0.609 1.932 3.097 Vibration 2 0.643 1.823 2.027 Vibration 3 0.676 1.721 1.570 Vibration 4 0.830 1.309 0.729 Vibration 5 0.865 1.229 0.635 Q Log10(Q) Ln(Q) Total Bot 0.207011D-29 -29.684007 -68.349951 Total V=0 0.275527D+14 13.440163 30.947120 Vib (Bot) 0.518917D-42 -42.284902 -97.364585 Vib (Bot) 1 0.169978D+01 0.230393 0.530499 Vib (Bot) 2 0.936366D+00 -0.028554 -0.065749 Vib (Bot) 3 0.703539D+00 -0.152712 -0.351632 Vib (Bot) 4 0.355458D+00 -0.449212 -1.034349 Vib (Bot) 5 0.319782D+00 -0.495146 -1.140116 Vib (V=0) 0.690666D+01 0.839268 1.932486 Vib (V=0) 1 0.227179D+01 0.356369 0.820570 Vib (V=0) 2 0.156150D+01 0.193542 0.445646 Vib (V=0) 3 0.136311D+01 0.134532 0.309772 Vib (V=0) 4 0.111347D+01 0.046680 0.107485 Vib (V=0) 5 0.109352D+01 0.038825 0.089398 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292084D+08 7.465508 17.189968 Rotational 0.136580D+06 5.135387 11.824665 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019049 0.000028319 0.000038988 2 6 0.000004760 -0.000026300 -0.000026251 3 6 0.000014502 -0.000035240 -0.000052430 4 6 -0.000012960 0.000028856 0.000020774 5 6 -0.000002884 0.000009050 0.000017736 6 8 0.000005098 -0.000005117 -0.000003640 7 1 0.000001605 -0.000004509 -0.000001913 8 1 -0.000001614 0.000000005 0.000000692 9 1 0.000005605 -0.000004688 -0.000004614 10 1 0.000000117 0.000003576 0.000014843 11 1 0.000004952 0.000003469 -0.000007314 12 1 -0.000000133 0.000002576 0.000003129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052430 RMS 0.000017188 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000005( 1) 3 C 1 0.000031( 2) 2 0.000097( 12) 4 C 2 0.000010( 3) 1 0.000088( 13) 3 0.000083( 22) 0 5 C 3 -0.000009( 4) 1 0.000010( 14) 2 0.000044( 23) 0 6 O 5 0.000006( 5) 3 -0.000004( 15) 1 0.000010( 24) 0 7 H 1 0.000000( 6) 2 0.000005( 16) 4 -0.000007( 25) 0 8 H 2 0.000002( 7) 1 -0.000001( 17) 3 -0.000001( 26) 0 9 H 4 0.000001( 8) 2 0.000005( 18) 1 0.000014( 27) 0 10 H 4 0.000000( 9) 2 0.000012( 19) 1 0.000025( 28) 0 11 H 3 -0.000002( 10) 1 0.000018( 20) 2 0.000006( 29) 0 12 H 5 0.000000( 11) 3 -0.000002( 21) 1 0.000007( 30) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.000097004 RMS 0.000031105 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. Eigenvalues --- -0.32953 0.00931 0.04146 0.05778 0.06283 Eigenvalues --- 0.07217 0.09450 0.10354 0.12789 0.13041 Eigenvalues --- 0.14914 0.15989 0.16960 0.23399 0.27575 Eigenvalues --- 0.29200 0.29954 0.33295 0.34579 0.35078 Eigenvalues --- 0.35535 0.37765 0.37837 0.39574 0.42345 Eigenvalues --- 0.47384 0.56552 0.62364 0.71698 0.84913 Eigenvalue 1 out of range, new value = 0.329527 Eigenvector: 1 B4 -0.05165 B5 0.01743 B6 0.00789 B7 0.00802 B8 -0.00566 B9 -0.00886 B10 -0.01501 B11 -0.00015 A3 -0.05280 A4 -0.00722 A5 -0.10523 A6 -0.11476 A7 -0.04910 A8 0.04466 A9 0.03529 A10 0.00377 D3 -0.02196 D4 0.11728 D5 0.11823 D7 -0.40577 D8 -0.36130 D9 0.01487 B1 0.17990 B2 -0.16528 B3 -0.18079 A1 0.48575 A2 0.47681 D1 -0.19352 D2 -0.13168 D6 -0.17243 Angle between quadratic step and forces= 61.95 degrees. Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B4 2.78737 -0.00001 0.00000 -0.00007 -0.00007 2.78730 B5 2.30338 0.00001 0.00000 0.00003 0.00003 2.30341 B6 2.05682 0.00000 0.00000 0.00001 0.00001 2.05683 B7 2.05704 0.00000 0.00000 0.00002 0.00002 2.05705 B8 2.06797 0.00000 0.00000 0.00000 0.00000 2.06797 B9 2.04733 0.00000 0.00000 0.00000 0.00000 2.04733 B10 2.05316 0.00000 0.00000 -0.00001 -0.00001 2.05315 B11 2.10743 0.00000 0.00000 -0.00001 -0.00001 2.10742 A3 2.14235 0.00001 0.00000 0.00006 0.00006 2.14242 A4 2.17336 0.00000 0.00000 -0.00006 -0.00006 2.17331 A5 2.26078 0.00001 0.00000 -0.00005 -0.00005 2.26073 A6 2.25869 0.00000 0.00000 -0.00007 -0.00007 2.25862 A7 2.14194 0.00000 0.00000 -0.00004 -0.00004 2.14191 A8 2.08123 0.00001 0.00000 0.00007 0.00007 2.08130 A9 2.08102 0.00002 0.00000 0.00008 0.00008 2.08110 A10 2.00223 0.00000 0.00000 0.00005 0.00005 2.00228 D3 -3.14952 0.00001 0.00000 0.00059 0.00059 -3.14893 D4 -2.76757 -0.00001 0.00000 -0.00009 -0.00009 -2.76766 D5 -2.70240 0.00000 0.00000 0.00003 0.00003 -2.70238 D7 1.10459 0.00003 0.00000 0.00001 0.00001 1.10460 D8 1.08505 0.00001 0.00000 -0.00006 -0.00006 1.08499 D9 0.01923 0.00001 0.00000 0.00065 0.00065 0.01989 B1 2.58629 0.00001 0.00000 -0.00004 -0.00004 2.58625 B2 2.72593 0.00003 0.00000 0.00006 0.00006 2.72599 B3 2.70708 0.00001 0.00000 -0.00002 -0.00002 2.70707 A1 1.81904 0.00010 0.00000 0.00024 0.00024 1.81928 A2 1.82621 0.00009 0.00000 0.00023 0.00023 1.82644 D1 0.33030 0.00008 0.00000 0.00006 0.00006 0.33035 D2 -2.45940 0.00004 0.00000 0.00048 0.00048 -2.45892 D6 -2.47255 0.00001 0.00000 0.00015 0.00015 -2.47240 Item Value Threshold Converged? Maximum Force 0.000097 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.000654 0.001800 YES RMS Displacement 0.000200 0.001200 YES Predicted change in Energy=-5.014720D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B4 1.475 -DE/DX = 0.0 ! ! B5 1.2189 -DE/DX = 0.0 ! ! B6 1.0884 -DE/DX = 0.0 ! ! B7 1.0885 -DE/DX = 0.0 ! ! B8 1.0943 -DE/DX = 0.0 ! ! B9 1.0834 -DE/DX = 0.0 ! ! B10 1.0865 -DE/DX = 0.0 ! ! B11 1.1152 -DE/DX = 0.0 ! ! A3 122.7479 -DE/DX = 0.0 ! ! A4 124.5246 -DE/DX = 0.0 ! ! A5 129.5331 -DE/DX = 0.0 ! ! A6 129.4133 -DE/DX = 0.0 ! ! A7 122.7243 -DE/DX = 0.0 ! ! A8 119.2455 -DE/DX = 0.0 ! ! A9 119.2336 -DE/DX = 0.0 ! ! A10 114.7196 -DE/DX = 0.0 ! ! D3 -180.4539 -DE/DX = 0.0 ! ! D4 -158.5703 -DE/DX = 0.0 ! ! D5 -154.8364 -DE/DX = 0.0 ! ! D7 63.2884 -DE/DX = 0.0 ! ! D8 62.1686 -DE/DX = 0.0 ! ! D9 1.102 -DE/DX = 0.0 ! ! B1 1.3686 -DE/DX = 0.0 ! ! B2 1.4425 -DE/DX = 0.0 ! ! B3 1.4325 -DE/DX = 0.0 ! ! A1 104.2234 -DE/DX = 0.0001 ! ! A2 104.6341 -DE/DX = 0.0001 ! ! D1 18.9247 -DE/DX = 0.0001 ! ! D2 -140.9132 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 9 minutes 26.5 seconds. File lengths (MBytes): RWF= 21 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Wed Sep 8 16:01:06 2004.