Entering Gaussian System, Link 0=g03 Initial command: /home/gaussian/g03/l1.exe /disk2/scratch2/Gau-9689.inp -scrdir=/disk2/scratch2/ Entering Link 1 = /home/gaussian/g03/l1.exe PID= 9690. 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 15-Feb-2005 ********************************************* %chk=PCts1.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; ------------------------------------------------------- PC to cyclopropene 2 TS1 (Schreiner JOC 1996, 61, 7030) ------------------------------------------------------- Redundant internal coordinates taken from checkpoint file: PCts1.chk Charge = 0 Multiplicity = 1 C,0,0.4446544881,-0.750877318,-2.014960051 C,0,0.3903940187,-0.8078491665,-0.6555471542 C,0,1.1767818978,-0.5960786448,0.5185738431 C,0,0.7223487818,0.3249504619,1.4260673738 C,0,-0.9515753738,-0.2859247209,-0.7699060226 C,0,-1.2962320524,0.7817540703,0.120778131 C,0,-0.4784427899,1.0681491824,1.1877478365 H,0,2.1248343062,-1.1094168481,0.6514534309 H,0,1.3047142981,0.5410363594,2.318123967 H,0,-1.7212329612,-0.7776973081,-1.3434335254 H,0,-2.2610023471,1.2739329789,0.0233800498 H,0,-0.7704620537,1.830579527,1.9050844636 H,0,1.2755749355,-0.1631778962,-2.4311321258 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3617 calculate D2E/DX2 analytically ! ! R2 R(1,13) 1.0996 calculate D2E/DX2 analytically ! ! R3 R(2,3) 1.4289 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.4444 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.3705 calculate D2E/DX2 analytically ! ! R6 R(3,8) 1.0863 calculate D2E/DX2 analytically ! ! R7 R(4,7) 1.4321 calculate D2E/DX2 analytically ! ! R8 R(4,9) 1.087 calculate D2E/DX2 analytically ! ! R9 R(5,6) 1.4325 calculate D2E/DX2 analytically ! ! R10 R(5,10) 1.0785 calculate D2E/DX2 analytically ! ! R11 R(6,7) 1.3745 calculate D2E/DX2 analytically ! ! R12 R(6,11) 1.0874 calculate D2E/DX2 analytically ! ! R13 R(7,12) 1.0868 calculate D2E/DX2 analytically ! ! A1 A(2,1,13) 115.4888 calculate D2E/DX2 analytically ! ! A2 A(1,2,3) 142.3898 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 86.7245 calculate D2E/DX2 analytically ! ! A4 A(3,2,5) 121.5205 calculate D2E/DX2 analytically ! ! A5 A(2,3,4) 117.4643 calculate D2E/DX2 analytically ! ! A6 A(2,3,8) 120.7165 calculate D2E/DX2 analytically ! ! A7 A(4,3,8) 121.7334 calculate D2E/DX2 analytically ! ! A8 A(3,4,7) 121.1022 calculate D2E/DX2 analytically ! ! A9 A(3,4,9) 119.9563 calculate D2E/DX2 analytically ! ! A10 A(7,4,9) 118.8555 calculate D2E/DX2 analytically ! ! A11 A(2,5,6) 116.3351 calculate D2E/DX2 analytically ! ! A12 A(2,5,10) 122.7083 calculate D2E/DX2 analytically ! ! A13 A(6,5,10) 119.9209 calculate D2E/DX2 analytically ! ! A14 A(5,6,7) 119.6571 calculate D2E/DX2 analytically ! ! A15 A(5,6,11) 119.677 calculate D2E/DX2 analytically ! ! A16 A(7,6,11) 120.2042 calculate D2E/DX2 analytically ! ! A17 A(4,7,6) 121.3261 calculate D2E/DX2 analytically ! ! A18 A(4,7,12) 118.6532 calculate D2E/DX2 analytically ! ! A19 A(6,7,12) 119.9123 calculate D2E/DX2 analytically ! ! D1 D(13,1,2,3) -17.6348 calculate D2E/DX2 analytically ! ! D2 D(13,1,2,5) 123.9721 calculate D2E/DX2 analytically ! ! D3 D(1,2,3,4) 121.2338 calculate D2E/DX2 analytically ! ! D4 D(1,2,3,8) -55.4539 calculate D2E/DX2 analytically ! ! D5 D(5,2,3,4) -12.1008 calculate D2E/DX2 analytically ! ! D6 D(5,2,3,8) 171.2115 calculate D2E/DX2 analytically ! ! D7 D(1,2,5,6) -134.262 calculate D2E/DX2 analytically ! ! D8 D(1,2,5,10) 57.4073 calculate D2E/DX2 analytically ! ! D9 D(3,2,5,6) 19.3388 calculate D2E/DX2 analytically ! ! D10 D(3,2,5,10) -148.9919 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,7) -1.4709 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,9) -178.06 calculate D2E/DX2 analytically ! ! D13 D(8,3,4,7) 175.1809 calculate D2E/DX2 analytically ! ! D14 D(8,3,4,9) -1.4082 calculate D2E/DX2 analytically ! ! D15 D(3,4,7,6) 7.4099 calculate D2E/DX2 analytically ! ! D16 D(3,4,7,12) -176.3775 calculate D2E/DX2 analytically ! ! D17 D(9,4,7,6) -175.9642 calculate D2E/DX2 analytically ! ! D18 D(9,4,7,12) 0.2483 calculate D2E/DX2 analytically ! ! D19 D(2,5,6,7) -13.1311 calculate D2E/DX2 analytically ! ! D20 D(2,5,6,11) 174.6477 calculate D2E/DX2 analytically ! ! D21 D(10,5,6,7) 155.5446 calculate D2E/DX2 analytically ! ! D22 D(10,5,6,11) -16.6767 calculate D2E/DX2 analytically ! ! D23 D(5,6,7,4) 0.4204 calculate D2E/DX2 analytically ! ! D24 D(5,6,7,12) -175.7451 calculate D2E/DX2 analytically ! ! D25 D(11,6,7,4) 172.6001 calculate D2E/DX2 analytically ! ! D26 D(11,6,7,12) -3.5654 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 0.444654 -0.750877 -2.014960 2 6 0 0.390394 -0.807849 -0.655547 3 6 0 1.176782 -0.596079 0.518574 4 6 0 0.722349 0.324950 1.426067 5 6 0 -0.951575 -0.285925 -0.769906 6 6 0 -1.296232 0.781754 0.120778 7 6 0 -0.478443 1.068149 1.187748 8 1 0 2.124834 -1.109417 0.651453 9 1 0 1.304714 0.541036 2.318124 10 1 0 -1.721233 -0.777697 -1.343434 11 1 0 -2.261002 1.273933 0.023380 12 1 0 -0.770462 1.830580 1.905084 13 1 0 1.275575 -0.163178 -2.431132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361688 0.000000 3 C 2.641736 1.428920 0.000000 4 C 3.615963 2.393021 1.370529 0.000000 5 C 1.927641 1.444425 2.507246 2.827983 0.000000 6 C 3.152939 2.444223 2.858752 2.446859 1.432496 7 C 3.797144 2.769835 2.440741 1.432146 2.426887 8 H 3.171958 2.192596 1.086267 2.150442 3.487506 9 H 4.602647 3.390899 2.132552 1.087018 3.912881 10 H 2.267760 2.221050 3.449427 3.854486 1.078493 11 H 3.946551 3.438701 3.944683 3.430522 2.185648 12 H 4.848420 3.855610 3.406294 2.173674 3.415841 13 H 1.099554 2.086108 2.982940 3.927126 2.781176 6 7 8 9 10 6 C 0.000000 7 C 1.374491 0.000000 8 H 3.944850 3.436053 0.000000 9 H 3.413385 2.176062 2.484831 0.000000 10 H 2.180924 3.370246 4.345325 4.929748 0.000000 11 H 1.087432 2.139069 5.030944 4.303176 2.523632 12 H 2.135467 1.086806 4.312529 2.477878 4.273165 13 H 3.744240 4.205834 3.334508 4.801271 3.246780 11 12 13 11 H 0.000000 12 H 2.464219 0.000000 13 H 4.538424 5.192698 0.000000 Stoichiometry C7H6 Framework group C1[X(C7H6)] Deg. of freedom 33 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 -2.166776 0.033567 0.354338 2 6 0 -1.003161 0.411174 -0.243666 3 6 0 0.023839 1.403560 -0.196201 4 6 0 1.308142 0.974462 0.015435 5 6 0 -0.689948 -0.995936 -0.334795 6 6 0 0.636018 -1.378024 0.049739 7 6 0 1.601339 -0.413323 0.213244 8 1 0 -0.220862 2.459284 -0.270666 9 1 0 2.116528 1.697302 0.090411 10 1 0 -1.329078 -1.703821 -0.838340 11 1 0 0.903607 -2.431394 0.086037 12 1 0 2.624652 -0.703031 0.436957 13 1 0 -2.351563 0.468785 1.347040 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0623269 3.2118565 2.0850918 Standard basis: 6-31G(d) (6D, 7F) There are 117 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. 117 basis functions, 220 primitive gaussians, 117 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 253.7614114476 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 117 RedAO= T NBF= 117 NBsUse= 117 1.00D-06 NBFU= 117 Initial guess read from the checkpoint file: PCts1.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) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -270.194541930 A.U. after 1 cycles Convg = 0.4388D-08 -V/T = 2.0098 S**2 = 0.0000 Range of M.O.s used for correlation: 1 117 NBasis= 117 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 117 NOA= 24 NOB= 24 NVA= 93 NVB= 93 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 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= 42 IRICut= 42 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 42 degrees of freedom in the 1st order CPHF. 39 vectors were produced by pass 0. AX will form 39 AO Fock derivatives at one time. 39 vectors were produced by pass 1. 39 vectors were produced by pass 2. 39 vectors were produced by pass 3. 39 vectors were produced by pass 4. 26 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= 2.27D-15 Conv= 1.00D-12. Inverted reduced A of dimension 225 with in-core refinement. Isotropic polarizability for W= 0.000000 68.70 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) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.21605 -10.20906 -10.20808 -10.20737 -10.20534 Alpha occ. eigenvalues -- -10.20393 -10.18876 -0.87464 -0.79127 -0.75877 Alpha occ. eigenvalues -- -0.65753 -0.61353 -0.56219 -0.51550 -0.47133 Alpha occ. eigenvalues -- -0.46050 -0.43930 -0.40547 -0.38680 -0.35698 Alpha occ. eigenvalues -- -0.33294 -0.27610 -0.26833 -0.19361 Alpha virt. eigenvalues -- -0.05825 -0.01897 0.03753 0.09521 0.11270 Alpha virt. eigenvalues -- 0.13383 0.15466 0.16752 0.17433 0.19906 Alpha virt. eigenvalues -- 0.25879 0.26825 0.29525 0.31832 0.37036 Alpha virt. eigenvalues -- 0.46414 0.48852 0.50686 0.52604 0.53274 Alpha virt. eigenvalues -- 0.55329 0.57594 0.58244 0.58763 0.59328 Alpha virt. eigenvalues -- 0.61303 0.62669 0.65754 0.66273 0.69848 Alpha virt. eigenvalues -- 0.72141 0.75822 0.78897 0.80521 0.83081 Alpha virt. eigenvalues -- 0.83990 0.85567 0.86744 0.88996 0.90917 Alpha virt. eigenvalues -- 0.92667 0.94044 0.94644 1.02406 1.07669 Alpha virt. eigenvalues -- 1.08955 1.11717 1.21932 1.23739 1.32804 Alpha virt. eigenvalues -- 1.35616 1.43630 1.46643 1.49563 1.52765 Alpha virt. eigenvalues -- 1.64723 1.69903 1.72168 1.76619 1.81642 Alpha virt. eigenvalues -- 1.85391 1.89208 1.92730 1.96367 2.01091 Alpha virt. eigenvalues -- 2.04459 2.10924 2.11501 2.13220 2.16162 Alpha virt. eigenvalues -- 2.22379 2.26572 2.30195 2.33568 2.43194 Alpha virt. eigenvalues -- 2.48606 2.52249 2.56863 2.62814 2.66262 Alpha virt. eigenvalues -- 2.68769 2.72469 2.77148 2.86275 3.07847 Alpha virt. eigenvalues -- 3.29265 4.03877 4.08894 4.11653 4.25424 Alpha virt. eigenvalues -- 4.33000 4.43354 4.65422 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.435571 0.513449 -0.075686 0.003371 0.077878 -0.002649 2 C 0.513449 4.831578 0.399171 -0.005201 0.405437 -0.051988 3 C -0.075686 0.399171 5.046627 0.561893 -0.039295 -0.023834 4 C 0.003371 -0.005201 0.561893 4.853873 -0.030278 -0.034092 5 C 0.077878 0.405437 -0.039295 -0.030278 5.047882 0.438147 6 C -0.002649 -0.051988 -0.023834 -0.034092 0.438147 4.918161 7 C 0.000574 -0.036967 -0.036158 0.491468 -0.035615 0.591030 8 H -0.001485 -0.041875 0.361037 -0.038875 0.003981 0.000235 9 H -0.000187 0.004159 -0.042897 0.361359 0.000204 0.005270 10 H -0.014953 -0.027391 0.002124 0.000583 0.377616 -0.042017 11 H -0.000059 0.005017 0.000096 0.004756 -0.041882 0.358071 12 H -0.000041 -0.000057 0.005443 -0.043953 0.004913 -0.043692 13 H 0.322021 -0.050741 -0.010674 0.000305 -0.013099 -0.000953 7 8 9 10 11 12 1 C 0.000574 -0.001485 -0.000187 -0.014953 -0.000059 -0.000041 2 C -0.036967 -0.041875 0.004159 -0.027391 0.005017 -0.000057 3 C -0.036158 0.361037 -0.042897 0.002124 0.000096 0.005443 4 C 0.491468 -0.038875 0.361359 0.000583 0.004756 -0.043953 5 C -0.035615 0.003981 0.000204 0.377616 -0.041882 0.004913 6 C 0.591030 0.000235 0.005270 -0.042017 0.358071 -0.043692 7 C 4.863869 0.004470 -0.043253 0.003786 -0.042197 0.362149 8 H 0.004470 0.566003 -0.005954 -0.000113 0.000013 -0.000152 9 H -0.043253 -0.005954 0.585352 0.000009 -0.000154 -0.005373 10 H 0.003786 -0.000113 0.000009 0.512692 -0.003874 -0.000161 11 H -0.042197 0.000013 -0.000154 -0.003874 0.584194 -0.006456 12 H 0.362149 -0.000152 -0.005373 -0.000161 -0.006456 0.587565 13 H 0.000288 0.000900 0.000000 0.000926 0.000067 -0.000004 13 1 C 0.322021 2 C -0.050741 3 C -0.010674 4 C 0.000305 5 C -0.013099 6 C -0.000953 7 C 0.000288 8 H 0.000900 9 H 0.000000 10 H 0.000926 11 H 0.000067 12 H -0.000004 13 H 0.610778 Mulliken atomic charges: 1 1 C -0.257804 2 C 0.055409 3 C -0.147846 4 C -0.125207 5 C -0.195887 6 C -0.111690 7 C -0.123444 8 H 0.151814 9 H 0.141466 10 H 0.190774 11 H 0.142409 12 H 0.139818 13 H 0.140188 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.117615 2 C 0.055409 3 C 0.003968 4 C 0.016259 5 C -0.005114 6 C 0.030719 7 C 0.016373 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.311926 2 C 0.136347 3 C -0.035186 4 C 0.027889 5 C 0.015116 6 C -0.023033 7 C -0.003027 8 H 0.030003 9 H 0.024369 10 H 0.047152 11 H 0.018207 12 H 0.020970 13 H 0.053118 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.258808 2 C 0.136347 3 C -0.005182 4 C 0.052258 5 C 0.062268 6 C -0.004826 7 C 0.017943 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 608.8723 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4275 Y= 0.6118 Z= 0.2267 Tot= 2.5137 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9482 YY= -35.6380 ZZ= -42.2173 XY= -1.7373 XZ= 0.2906 YZ= 0.7693 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.3470 YY= 4.9632 ZZ= -1.6161 XY= -1.7373 XZ= 0.2906 YZ= 0.7693 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 32.0093 YYY= 0.8117 ZZZ= 1.0438 XYY= 3.0136 XXY= 6.1445 XXZ= 3.2048 XZZ= -2.1694 YZZ= -0.1442 YYZ= -2.0869 XYZ= -2.5416 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -515.2217 YYYY= -274.0096 ZZZZ= -67.6902 XXXY= -15.8057 XXXZ= 2.6018 YYYX= -2.2278 YYYZ= 1.4889 ZZZX= -2.1544 ZZZY= 2.2456 XXYY= -123.3555 XXZZ= -89.2550 YYZZ= -65.1285 XXYZ= 4.3841 YYXZ= 4.1256 ZZXY= -0.5314 N-N= 2.537614114476D+02 E-N=-1.132536115910D+03 KE= 2.675744808396D+02 Exact polarizability: 97.493 -1.244 74.139 -2.519 1.082 34.458 Approx polarizability: 188.894 -4.506 127.141 -4.916 0.671 53.331 Full mass-weighted force constant matrix: Low frequencies --- -382.5791 -11.1019 -0.0004 0.0008 0.0010 3.0144 Low frequencies --- 14.3277 266.1955 382.1191 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 15.7849571 0.8443207 4.8324787 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 -- -382.5781 266.1930 382.1186 Red. masses -- 3.3830 3.2181 3.2569 Frc consts -- 0.2917 0.1344 0.2802 IR Inten -- 34.8462 4.5969 0.6749 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 -0.22 0.04 0.11 0.07 0.23 -0.09 -0.04 0.06 2 6 0.01 0.13 -0.05 -0.02 -0.04 -0.14 -0.03 0.02 0.20 3 6 0.04 0.09 -0.08 -0.02 -0.04 -0.17 0.02 -0.01 -0.03 4 6 -0.01 0.01 0.00 -0.06 0.01 0.13 0.04 -0.05 -0.18 5 6 -0.16 0.03 0.02 0.02 -0.03 -0.11 0.10 0.07 -0.21 6 6 -0.10 0.02 0.07 0.02 -0.01 -0.15 0.00 0.01 -0.03 7 6 -0.07 -0.02 0.03 -0.06 0.02 0.15 -0.03 0.01 0.21 8 1 0.10 0.10 -0.15 -0.04 -0.04 -0.23 0.09 0.00 -0.23 9 1 0.02 -0.03 0.01 -0.10 0.04 0.32 0.10 -0.08 -0.51 10 1 0.20 0.13 -0.58 -0.15 -0.07 0.17 0.02 0.15 -0.22 11 1 -0.10 0.01 0.04 0.04 -0.01 -0.19 -0.04 0.00 0.04 12 1 -0.08 -0.05 0.02 -0.09 0.04 0.35 -0.09 0.02 0.51 13 1 -0.03 -0.56 0.10 0.52 0.29 0.21 -0.12 -0.27 0.16 4 5 6 A A A Frequencies -- 432.3447 555.8384 590.1720 Red. masses -- 2.4217 5.0720 5.3150 Frc consts -- 0.2667 0.9233 1.0907 IR Inten -- 9.8983 13.4223 0.2356 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.02 -0.06 0.15 0.18 -0.06 -0.03 0.01 -0.04 2 6 -0.02 0.04 0.13 0.25 -0.11 0.18 0.06 -0.15 0.01 3 6 0.04 0.00 -0.16 -0.04 0.15 0.02 0.14 -0.18 0.08 4 6 0.00 -0.02 0.11 -0.09 0.12 -0.04 0.26 0.16 -0.01 5 6 -0.04 0.01 0.17 0.00 -0.22 0.01 -0.25 -0.19 -0.01 6 6 0.05 0.01 -0.14 0.01 -0.21 -0.05 -0.14 0.22 -0.08 7 6 0.04 -0.01 0.05 -0.24 0.05 0.01 -0.05 0.17 0.07 8 1 0.14 -0.01 -0.57 -0.27 0.09 -0.06 -0.10 -0.24 -0.02 9 1 0.00 -0.01 0.02 0.05 -0.03 -0.12 0.24 0.21 -0.20 10 1 0.04 0.05 0.02 0.01 0.05 -0.37 -0.21 -0.27 0.05 11 1 0.12 0.01 -0.58 0.27 -0.15 -0.09 0.08 0.27 -0.13 12 1 0.08 -0.02 -0.14 -0.21 0.17 0.02 -0.13 -0.15 0.04 13 1 -0.34 -0.19 -0.04 -0.37 0.21 -0.18 0.27 -0.23 0.12 7 8 9 A A A Frequencies -- 677.6155 733.8720 757.2299 Red. masses -- 3.5352 1.5019 1.4406 Frc consts -- 0.9564 0.4766 0.4867 IR Inten -- 10.7868 30.0132 53.0154 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.03 0.08 0.03 0.07 0.05 0.04 0.07 0.03 2 6 -0.01 -0.05 0.15 -0.05 -0.01 -0.01 -0.04 -0.02 -0.05 3 6 0.06 -0.04 -0.17 -0.01 -0.08 -0.02 -0.04 -0.06 0.08 4 6 0.03 0.08 0.19 0.00 -0.02 -0.06 -0.04 -0.02 0.04 5 6 0.03 -0.02 -0.22 -0.08 -0.03 0.03 0.00 -0.01 -0.05 6 6 -0.05 0.02 0.15 0.06 0.04 -0.05 0.00 0.02 0.08 7 6 0.02 0.00 -0.20 0.09 -0.01 0.02 0.04 0.00 0.05 8 1 0.02 -0.07 -0.33 -0.02 -0.05 0.35 0.00 -0.08 -0.34 9 1 -0.01 0.11 0.35 -0.13 0.10 0.24 0.00 -0.01 -0.47 10 1 -0.01 0.00 -0.21 0.20 0.09 -0.50 0.18 0.06 -0.38 11 1 -0.07 0.02 0.48 0.03 0.03 0.13 0.11 0.03 -0.35 12 1 0.02 -0.07 -0.25 0.04 0.02 0.32 0.15 -0.04 -0.48 13 1 -0.41 -0.07 0.05 -0.53 0.18 -0.12 0.00 0.19 -0.04 10 11 12 A A A Frequencies -- 796.0217 855.8690 878.6993 Red. masses -- 1.7260 1.6466 1.3731 Frc consts -- 0.6444 0.7106 0.6247 IR Inten -- 6.9415 30.1322 79.5160 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.10 0.07 0.05 0.09 -0.05 0.06 0.06 0.02 2 6 -0.08 0.00 -0.08 0.00 0.02 0.00 -0.05 0.04 -0.04 3 6 0.06 0.07 0.09 -0.04 0.02 0.09 0.01 0.05 0.00 4 6 0.07 0.07 0.03 -0.08 -0.04 0.05 0.00 -0.02 -0.03 5 6 0.00 -0.01 0.00 -0.06 -0.05 0.00 0.00 -0.08 -0.07 6 6 0.02 -0.05 -0.06 0.04 0.03 -0.06 0.01 0.00 0.02 7 6 -0.05 -0.01 -0.02 0.10 -0.02 -0.05 0.02 0.00 0.07 8 1 0.17 0.06 -0.40 0.04 -0.01 -0.49 0.07 0.08 0.23 9 1 0.19 -0.04 -0.23 -0.08 0.00 -0.27 0.00 -0.02 0.02 10 1 -0.07 -0.06 0.15 -0.08 -0.11 0.09 -0.18 -0.32 0.48 11 1 0.00 -0.04 0.25 -0.10 0.01 0.51 0.09 0.02 -0.17 12 1 -0.08 -0.04 0.12 0.03 0.07 0.37 0.09 -0.02 -0.27 13 1 -0.47 0.49 -0.27 0.10 -0.38 0.15 -0.53 -0.38 0.07 13 14 15 A A A Frequencies -- 916.2938 961.8817 991.5944 Red. masses -- 2.7010 1.4017 1.3297 Frc consts -- 1.3361 0.7641 0.7703 IR Inten -- 3.1468 5.1044 0.5632 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 -0.05 -0.04 -0.03 -0.02 0.00 0.00 -0.01 -0.01 2 6 0.12 -0.04 0.08 0.01 -0.01 0.01 0.02 -0.02 0.02 3 6 -0.05 -0.13 0.00 0.00 0.04 -0.09 -0.02 0.02 0.05 4 6 -0.09 -0.08 0.02 -0.01 0.02 0.08 0.01 0.01 -0.10 5 6 0.06 0.12 0.00 -0.04 0.00 0.01 -0.02 0.01 -0.01 6 6 -0.10 0.16 -0.06 0.03 -0.01 -0.08 0.01 0.00 -0.05 7 6 -0.03 0.00 0.00 0.03 -0.02 0.08 0.02 -0.02 0.10 8 1 -0.14 -0.16 0.02 -0.09 0.06 0.46 -0.03 -0.01 -0.37 9 1 -0.14 -0.02 -0.17 0.11 -0.05 -0.51 -0.15 0.12 0.58 10 1 -0.12 -0.01 0.46 -0.02 0.04 -0.08 -0.04 0.04 -0.03 11 1 -0.30 0.13 0.07 -0.11 -0.03 0.49 -0.13 -0.02 0.34 12 1 -0.06 -0.09 -0.05 0.12 -0.07 -0.41 0.14 -0.10 -0.54 13 1 -0.43 0.34 -0.33 0.10 0.06 0.00 0.08 0.05 -0.02 16 17 18 A A A Frequencies -- 1011.4888 1019.3117 1090.5313 Red. masses -- 2.6480 2.2013 1.8381 Frc consts -- 1.5962 1.3475 1.2879 IR Inten -- 7.5042 16.5376 5.9790 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 -0.01 0.04 0.04 -0.01 -0.03 0.05 0.04 2 6 0.05 -0.06 0.06 -0.02 0.01 -0.05 0.00 -0.09 -0.06 3 6 -0.06 0.18 -0.03 -0.05 -0.11 0.00 -0.03 0.09 0.00 4 6 0.00 0.07 -0.02 0.08 0.19 0.00 0.03 0.01 0.00 5 6 -0.10 -0.05 -0.07 0.03 0.12 0.03 0.14 -0.03 0.07 6 6 -0.06 0.03 0.06 -0.01 -0.16 0.00 -0.07 0.11 -0.04 7 6 0.22 -0.13 0.02 0.03 -0.06 0.02 -0.03 -0.07 -0.01 8 1 -0.26 0.15 -0.01 -0.48 -0.21 -0.05 -0.23 0.05 -0.06 9 1 -0.07 0.16 -0.02 -0.07 0.38 -0.16 0.20 -0.18 0.04 10 1 -0.19 -0.11 0.10 -0.15 0.23 0.12 0.55 -0.24 -0.16 11 1 -0.21 -0.04 -0.46 -0.29 -0.24 -0.09 -0.34 0.05 0.00 12 1 0.14 -0.24 0.32 0.01 -0.14 0.07 -0.14 -0.41 0.02 13 1 0.13 0.44 -0.19 -0.19 -0.36 0.11 -0.12 -0.24 0.15 19 20 21 A A A Frequencies -- 1188.0025 1200.2109 1240.0952 Red. masses -- 1.1738 1.1202 1.9179 Frc consts -- 0.9760 0.9508 1.7378 IR Inten -- 0.8044 0.3353 0.9286 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.02 0.01 0.00 -0.01 0.05 0.00 -0.05 2 6 -0.02 0.04 0.03 -0.01 0.03 0.01 -0.09 0.20 0.09 3 6 0.02 -0.03 0.00 -0.04 0.00 -0.01 -0.05 -0.06 -0.01 4 6 -0.03 0.05 0.00 0.01 -0.01 0.00 0.07 -0.01 0.01 5 6 0.05 -0.05 0.01 0.00 0.01 0.00 0.01 -0.07 -0.03 6 6 -0.03 -0.01 -0.02 0.05 0.03 0.01 -0.01 -0.04 -0.02 7 6 -0.02 -0.02 0.00 -0.03 -0.05 -0.01 0.00 0.02 0.00 8 1 0.53 0.10 0.10 -0.22 -0.04 -0.03 -0.48 -0.15 -0.02 9 1 -0.43 0.51 -0.14 0.00 0.00 0.00 0.16 -0.11 0.07 10 1 0.19 -0.18 0.00 -0.16 0.14 0.03 0.41 -0.54 0.07 11 1 -0.05 -0.02 0.01 0.66 0.20 0.13 -0.04 -0.05 0.07 12 1 -0.11 -0.33 0.01 -0.19 -0.61 0.03 0.02 0.09 -0.01 13 1 0.12 0.07 -0.02 0.03 0.00 -0.01 0.22 0.28 -0.13 22 23 24 A A A Frequencies -- 1346.8106 1399.4430 1476.6880 Red. masses -- 2.1328 1.6961 1.8901 Frc consts -- 2.2794 1.9571 2.4284 IR Inten -- 1.5588 3.8541 3.8296 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.01 0.06 0.03 -0.05 -0.04 -0.02 0.02 2 6 0.04 -0.08 0.00 -0.06 -0.06 0.06 0.02 0.05 -0.02 3 6 0.12 0.01 0.01 -0.07 -0.06 -0.01 0.13 0.02 0.01 4 6 -0.07 0.03 -0.02 -0.04 0.11 -0.02 -0.06 -0.07 0.00 5 6 -0.13 0.17 -0.04 -0.06 0.05 -0.02 -0.04 -0.04 -0.02 6 6 0.08 0.00 0.02 0.12 0.00 0.03 0.17 0.02 0.05 7 6 -0.07 -0.11 0.00 -0.01 0.01 0.00 -0.05 0.11 -0.02 8 1 -0.16 -0.06 -0.01 0.50 0.07 0.07 -0.40 -0.11 -0.03 9 1 -0.16 0.14 -0.05 0.46 -0.46 0.14 -0.20 0.06 -0.05 10 1 0.55 -0.60 0.17 0.02 -0.09 0.07 -0.13 0.03 -0.03 11 1 0.29 0.05 -0.02 -0.25 -0.10 -0.09 -0.58 -0.18 -0.16 12 1 0.01 0.19 0.02 -0.11 -0.33 0.02 -0.23 -0.48 0.00 13 1 0.01 -0.02 0.03 0.13 0.01 -0.05 -0.02 0.03 0.01 25 26 27 A A A Frequencies -- 1529.6466 1596.8863 1655.7606 Red. masses -- 3.8163 5.7735 5.3333 Frc consts -- 5.2611 8.6744 8.6147 IR Inten -- 8.8681 13.1370 6.2451 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.03 0.08 -0.16 -0.07 0.09 -0.10 -0.03 0.06 2 6 0.25 0.04 -0.08 0.23 0.26 -0.09 0.22 0.14 -0.05 3 6 -0.17 -0.01 -0.01 0.14 -0.17 0.04 -0.28 -0.03 -0.02 4 6 0.05 -0.09 0.02 -0.30 0.26 -0.07 0.21 -0.02 0.04 5 6 -0.10 0.10 -0.03 0.06 -0.14 0.01 -0.05 -0.07 -0.03 6 6 -0.08 -0.17 -0.01 -0.07 0.05 -0.02 0.24 0.17 0.05 7 6 0.11 0.24 0.01 0.08 -0.14 0.02 -0.19 -0.23 -0.02 8 1 0.26 0.08 -0.08 0.04 -0.23 -0.03 0.32 0.12 -0.04 9 1 0.06 -0.09 0.00 0.37 -0.53 0.11 -0.05 0.31 -0.09 10 1 0.36 -0.39 0.06 -0.06 0.00 -0.05 -0.14 -0.03 -0.01 11 1 0.14 -0.13 0.06 0.11 0.10 0.02 -0.35 0.04 -0.11 12 1 -0.08 -0.49 0.01 0.12 -0.03 0.04 -0.02 0.44 -0.06 13 1 -0.27 -0.04 0.09 -0.16 0.03 0.11 -0.15 0.01 0.07 28 29 30 A A A Frequencies -- 3057.5121 3181.5754 3190.2169 Red. masses -- 1.0895 1.0853 1.0882 Frc consts -- 6.0010 6.4727 6.5256 IR Inten -- 55.9160 0.6235 11.1222 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.08 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.03 0.00 4 6 0.00 0.00 0.00 0.03 0.02 0.00 -0.05 -0.04 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.01 -0.05 0.00 0.01 -0.05 0.00 7 6 0.00 0.00 0.00 -0.05 0.01 -0.01 0.00 0.00 0.00 8 1 0.00 0.00 0.00 -0.04 0.17 -0.01 0.08 -0.36 0.03 9 1 0.00 0.00 0.00 -0.32 -0.29 -0.03 0.53 0.47 0.05 10 1 0.00 0.00 0.00 -0.02 -0.03 -0.02 -0.02 -0.03 -0.02 11 1 0.00 0.00 0.00 -0.16 0.63 -0.02 -0.14 0.57 -0.02 12 1 0.00 0.00 0.00 0.56 -0.16 0.12 -0.02 0.00 0.00 13 1 0.19 -0.37 -0.90 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 3203.3911 3212.3534 3285.1050 Red. masses -- 1.0937 1.0968 1.0917 Frc consts -- 6.6124 6.6683 6.9415 IR Inten -- 25.2015 11.9530 0.2683 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 0.04 0.00 0.02 -0.06 0.00 0.00 0.00 0.00 4 6 0.00 -0.01 0.00 -0.04 -0.03 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.06 -0.04 6 6 -0.01 0.04 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 7 6 -0.06 0.01 -0.01 -0.03 0.01 -0.01 0.00 0.00 0.00 8 1 0.12 -0.52 0.04 -0.17 0.72 -0.05 0.00 0.00 0.00 9 1 0.08 0.07 0.01 0.40 0.36 0.04 0.00 0.00 0.00 10 1 0.02 0.03 0.02 0.01 0.01 0.01 0.60 0.64 0.46 11 1 0.11 -0.42 0.01 0.04 -0.16 0.01 -0.02 0.06 0.00 12 1 0.67 -0.19 0.15 0.34 -0.10 0.08 -0.01 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 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 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 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 Atom 13 has atomic number 1 and mass 1.00783 Molecular mass: 90.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 356.50428 561.89971 865.54520 X 0.99999 0.00296 -0.00389 Y -0.00292 0.99992 0.01200 Z 0.00393 -0.01199 0.99992 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.24295 0.15414 0.10007 Rotational constants (GHZ): 5.06233 3.21186 2.08509 1 imaginary frequencies ignored. Zero-point vibrational energy 267250.4 (Joules/Mol) 63.87437 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 382.99 549.78 622.05 799.73 849.12 (Kelvin) 974.94 1055.88 1089.48 1145.30 1231.40 1264.25 1318.34 1383.93 1426.68 1455.31 1466.56 1569.03 1709.27 1726.83 1784.22 1937.76 2013.48 2124.62 2200.82 2297.56 2382.27 4399.07 4577.57 4590.01 4608.96 4621.85 4726.53 Zero-point correction= 0.101790 (Hartree/Particle) Thermal correction to Energy= 0.106868 Thermal correction to Enthalpy= 0.107812 Thermal correction to Gibbs Free Energy= 0.073265 Sum of electronic and zero-point Energies= -270.092752 Sum of electronic and thermal Energies= -270.087674 Sum of electronic and thermal Enthalpies= -270.086730 Sum of electronic and thermal Free Energies= -270.121277 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 67.060 20.268 72.711 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.406 Rotational 0.889 2.981 26.653 Vibrational 65.283 14.306 6.653 Vibration 1 0.672 1.735 1.621 Vibration 2 0.752 1.508 1.031 Vibration 3 0.793 1.400 0.851 Vibration 4 0.911 1.127 0.532 Vibration 5 0.948 1.053 0.467 Q Log10(Q) Ln(Q) Total Bot 0.199829D-33 -33.699341 -77.595600 Total V=0 0.132082D+14 13.120845 30.211861 Vib (Bot) 0.399160D-46 -46.398853 -106.837307 Vib (Bot) 1 0.727421D+00 -0.138214 -0.318250 Vib (Bot) 2 0.472464D+00 -0.325631 -0.749794 Vib (Bot) 3 0.402271D+00 -0.395482 -0.910630 Vib (Bot) 4 0.280750D+00 -0.551680 -1.270290 Vib (Bot) 5 0.255565D+00 -0.592499 -1.364280 Vib (V=0) 0.263835D+01 0.421333 0.970155 Vib (V=0) 1 0.138269D+01 0.140725 0.324031 Vib (V=0) 2 0.118791D+01 0.074784 0.172197 Vib (V=0) 3 0.114173D+01 0.057565 0.132548 Vib (V=0) 4 0.107343D+01 0.030773 0.070858 Vib (V=0) 5 0.106153D+01 0.025931 0.059709 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.335860D+08 7.526159 17.329621 Rotational 0.149057D+06 5.173353 11.912086 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007200 0.000006663 -0.000051177 2 6 0.000005727 -0.000002557 0.000057931 3 6 -0.000008820 0.000000877 -0.000008946 4 6 -0.000011956 0.000018116 0.000002089 5 6 0.000013546 -0.000007867 -0.000022017 6 6 -0.000000449 -0.000004080 -0.000000782 7 6 0.000008032 -0.000006188 0.000008204 8 1 -0.000000836 0.000000865 0.000002016 9 1 -0.000005536 0.000002170 0.000002957 10 1 0.000001330 -0.000011073 0.000010111 11 1 -0.000001621 -0.000003973 -0.000003082 12 1 -0.000003060 0.000000675 -0.000002155 13 1 0.000010842 0.000006372 0.000004851 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057931 RMS 0.000014467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000048774 RMS 0.000007959 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 --- -0.03132 0.01196 0.01556 0.01822 0.01900 Eigenvalues --- 0.02287 0.02645 0.02706 0.02897 0.04484 Eigenvalues --- 0.08467 0.10328 0.10825 0.11286 0.12148 Eigenvalues --- 0.12558 0.13995 0.15807 0.18696 0.19290 Eigenvalues --- 0.28732 0.33097 0.34419 0.35646 0.36061 Eigenvalues --- 0.36218 0.36496 0.37139 0.38189 0.41221 Eigenvalues --- 0.48658 0.50162 0.516041000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.031322 Eigenvector: 1 R1 0.13279 R2 0.02895 R3 0.00977 R4 -0.05668 R5 0.01288 R6 0.00304 R7 -0.04317 R8 -0.00042 R9 -0.06705 R10 -0.00123 R11 0.01998 R12 -0.00236 R13 -0.00021 A1 -0.20430 A2 -0.15511 A3 0.35674 A4 -0.12116 A5 0.08124 A6 -0.03989 A7 -0.03743 A8 -0.01169 A9 0.00036 A10 0.01279 A11 0.11398 A12 -0.11335 A13 0.03926 A14 -0.00644 A15 0.00225 A16 0.01210 A17 -0.03160 A18 0.02141 A19 0.01161 D1 -0.12642 D2 0.08068 D3 0.41573 D4 0.34135 D5 0.08159 D6 0.00721 D7 -0.16481 D8 -0.39310 D9 -0.09812 D10 -0.32642 D11 -0.00252 D12 -0.03206 D13 0.07263 D14 0.04309 D15 -0.02982 D16 -0.00457 D17 -0.00100 D18 0.02425 D19 0.04066 D20 -0.02658 D21 0.24292 D22 0.17568 D23 -0.00435 D24 -0.03025 D25 0.06247 D26 0.03657 Angle between quadratic step and forces= 49.96 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00008326 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57322 0.00005 0.00000 0.00016 0.00016 2.57338 R2 2.07786 0.00001 0.00000 0.00004 0.00004 2.07790 R3 2.70027 -0.00001 0.00000 -0.00005 -0.00005 2.70022 R4 2.72957 -0.00001 0.00000 -0.00006 -0.00006 2.72951 R5 2.58992 0.00001 0.00000 0.00003 0.00003 2.58995 R6 2.05275 0.00000 0.00000 0.00000 0.00000 2.05275 R7 2.70636 -0.00002 0.00000 -0.00006 -0.00006 2.70631 R8 2.05417 0.00000 0.00000 0.00000 0.00000 2.05416 R9 2.70702 0.00001 0.00000 0.00001 0.00001 2.70703 R10 2.03806 0.00000 0.00000 0.00000 0.00000 2.03805 R11 2.59741 0.00001 0.00000 0.00002 0.00002 2.59743 R12 2.05495 0.00000 0.00000 0.00000 0.00000 2.05495 R13 2.05377 0.00000 0.00000 0.00000 0.00000 2.05377 A1 2.01566 -0.00001 0.00000 -0.00026 -0.00026 2.01540 A2 2.48517 0.00000 0.00000 -0.00002 -0.00002 2.48515 A3 1.51363 0.00000 0.00000 -0.00001 -0.00001 1.51362 A4 2.12093 0.00000 0.00000 0.00000 0.00000 2.12094 A5 2.05014 0.00000 0.00000 0.00003 0.00003 2.05016 A6 2.10690 0.00000 0.00000 -0.00003 -0.00003 2.10687 A7 2.12465 0.00000 0.00000 0.00000 0.00000 2.12465 A8 2.11363 0.00000 0.00000 -0.00002 -0.00002 2.11361 A9 2.09363 0.00000 0.00000 0.00001 0.00001 2.09364 A10 2.07442 0.00000 0.00000 0.00001 0.00001 2.07443 A11 2.03043 0.00000 0.00000 -0.00001 -0.00001 2.03042 A12 2.14166 0.00000 0.00000 -0.00001 -0.00001 2.14165 A13 2.09301 0.00000 0.00000 -0.00001 -0.00001 2.09301 A14 2.08841 0.00000 0.00000 0.00002 0.00002 2.08843 A15 2.08876 0.00000 0.00000 0.00000 0.00000 2.08876 A16 2.09796 0.00000 0.00000 -0.00001 -0.00001 2.09795 A17 2.11754 0.00000 0.00000 -0.00001 -0.00001 2.11753 A18 2.07089 0.00000 0.00000 0.00001 0.00001 2.07090 A19 2.09287 0.00000 0.00000 0.00001 0.00001 2.09287 D1 -0.30779 0.00000 0.00000 0.00001 0.00001 -0.30778 D2 2.16372 0.00000 0.00000 -0.00003 -0.00003 2.16369 D3 2.11593 -0.00001 0.00000 -0.00006 -0.00006 2.11587 D4 -0.96785 -0.00001 0.00000 -0.00010 -0.00010 -0.96795 D5 -0.21120 0.00000 0.00000 -0.00001 -0.00001 -0.21121 D6 2.98821 0.00000 0.00000 -0.00005 -0.00005 2.98816 D7 -2.34331 0.00000 0.00000 0.00000 0.00000 -2.34332 D8 1.00195 0.00001 0.00000 0.00015 0.00015 1.00210 D9 0.33753 0.00000 0.00000 -0.00004 -0.00004 0.33749 D10 -2.60040 0.00001 0.00000 0.00011 0.00011 -2.60029 D11 -0.02567 0.00000 0.00000 0.00001 0.00001 -0.02566 D12 -3.10773 0.00000 0.00000 -0.00005 -0.00005 -3.10779 D13 3.05748 0.00000 0.00000 0.00005 0.00005 3.05753 D14 -0.02458 0.00000 0.00000 -0.00002 -0.00002 -0.02459 D15 0.12933 0.00000 0.00000 0.00003 0.00003 0.12936 D16 -3.07837 0.00000 0.00000 0.00007 0.00007 -3.07830 D17 -3.07116 0.00000 0.00000 0.00010 0.00010 -3.07106 D18 0.00433 0.00000 0.00000 0.00013 0.00013 0.00447 D19 -0.22918 0.00000 0.00000 0.00008 0.00008 -0.22910 D20 3.04818 0.00000 0.00000 0.00001 0.00001 3.04819 D21 2.71477 0.00000 0.00000 -0.00007 -0.00007 2.71470 D22 -0.29106 0.00000 0.00000 -0.00014 -0.00014 -0.29120 D23 0.00734 0.00000 0.00000 -0.00008 -0.00008 0.00726 D24 -3.06733 0.00000 0.00000 -0.00012 -0.00012 -3.06745 D25 3.01244 0.00000 0.00000 -0.00001 -0.00001 3.01243 D26 -0.06223 0.00000 0.00000 -0.00004 -0.00004 -0.06227 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000351 0.001800 YES RMS Displacement 0.000083 0.001200 YES Predicted change in Energy=-1.012624D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3617 -DE/DX = 0.0 ! ! R2 R(1,13) 1.0996 -DE/DX = 0.0 ! ! R3 R(2,3) 1.4289 -DE/DX = 0.0 ! ! R4 R(2,5) 1.4444 -DE/DX = 0.0 ! ! R5 R(3,4) 1.3705 -DE/DX = 0.0 ! ! R6 R(3,8) 1.0863 -DE/DX = 0.0 ! ! R7 R(4,7) 1.4321 -DE/DX = 0.0 ! ! R8 R(4,9) 1.087 -DE/DX = 0.0 ! ! R9 R(5,6) 1.4325 -DE/DX = 0.0 ! ! R10 R(5,10) 1.0785 -DE/DX = 0.0 ! ! R11 R(6,7) 1.3745 -DE/DX = 0.0 ! ! R12 R(6,11) 1.0874 -DE/DX = 0.0 ! ! R13 R(7,12) 1.0868 -DE/DX = 0.0 ! ! A1 A(2,1,13) 115.4888 -DE/DX = 0.0 ! ! A2 A(1,2,3) 142.3898 -DE/DX = 0.0 ! ! A3 A(1,2,5) 86.7245 -DE/DX = 0.0 ! ! A4 A(3,2,5) 121.5205 -DE/DX = 0.0 ! ! A5 A(2,3,4) 117.4643 -DE/DX = 0.0 ! ! A6 A(2,3,8) 120.7165 -DE/DX = 0.0 ! ! A7 A(4,3,8) 121.7334 -DE/DX = 0.0 ! ! A8 A(3,4,7) 121.1022 -DE/DX = 0.0 ! ! A9 A(3,4,9) 119.9563 -DE/DX = 0.0 ! ! A10 A(7,4,9) 118.8555 -DE/DX = 0.0 ! ! A11 A(2,5,6) 116.3351 -DE/DX = 0.0 ! ! A12 A(2,5,10) 122.7083 -DE/DX = 0.0 ! ! A13 A(6,5,10) 119.9209 -DE/DX = 0.0 ! ! A14 A(5,6,7) 119.6571 -DE/DX = 0.0 ! ! A15 A(5,6,11) 119.677 -DE/DX = 0.0 ! ! A16 A(7,6,11) 120.2042 -DE/DX = 0.0 ! ! A17 A(4,7,6) 121.3261 -DE/DX = 0.0 ! ! A18 A(4,7,12) 118.6532 -DE/DX = 0.0 ! ! A19 A(6,7,12) 119.9123 -DE/DX = 0.0 ! ! D1 D(13,1,2,3) -17.6348 -DE/DX = 0.0 ! ! D2 D(13,1,2,5) 123.9721 -DE/DX = 0.0 ! ! D3 D(1,2,3,4) 121.2338 -DE/DX = 0.0 ! ! D4 D(1,2,3,8) -55.4539 -DE/DX = 0.0 ! ! D5 D(5,2,3,4) -12.1008 -DE/DX = 0.0 ! ! D6 D(5,2,3,8) 171.2115 -DE/DX = 0.0 ! ! D7 D(1,2,5,6) -134.262 -DE/DX = 0.0 ! ! D8 D(1,2,5,10) 57.4073 -DE/DX = 0.0 ! ! D9 D(3,2,5,6) 19.3388 -DE/DX = 0.0 ! ! D10 D(3,2,5,10) -148.9919 -DE/DX = 0.0 ! ! D11 D(2,3,4,7) -1.4709 -DE/DX = 0.0 ! ! D12 D(2,3,4,9) -178.06 -DE/DX = 0.0 ! ! D13 D(8,3,4,7) 175.1809 -DE/DX = 0.0 ! ! D14 D(8,3,4,9) -1.4082 -DE/DX = 0.0 ! ! D15 D(3,4,7,6) 7.4099 -DE/DX = 0.0 ! ! D16 D(3,4,7,12) -176.3775 -DE/DX = 0.0 ! ! D17 D(9,4,7,6) -175.9642 -DE/DX = 0.0 ! ! D18 D(9,4,7,12) 0.2483 -DE/DX = 0.0 ! ! D19 D(2,5,6,7) -13.1311 -DE/DX = 0.0 ! ! D20 D(2,5,6,11) 174.6477 -DE/DX = 0.0 ! ! D21 D(10,5,6,7) 155.5446 -DE/DX = 0.0 ! ! D22 D(10,5,6,11) -16.6767 -DE/DX = 0.0 ! ! D23 D(5,6,7,4) 0.4204 -DE/DX = 0.0 ! ! D24 D(5,6,7,12) -175.7451 -DE/DX = 0.0 ! ! D25 D(11,6,7,4) 172.6001 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 14 minutes 44.3 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 03 at Tue Feb 15 12:57:46 2005.