Entering Gaussian System, Link 0=g98 Input=TS_C2H6-OH_BHHLYP_ccpvdz.com Output=TS_C2H6-OH_BHHLYP_ccpvdz.log Initial command: /uufs/icebox/sys/gaussian/g98/l1.exe /scratch/local/huynh/183304.ibrm.icebox/Gau-5013.inp -scrdir=/scratch/local/huynh/183304.ibrm.icebox/ Entering Link 1 = /uufs/icebox/sys/gaussian/g98/l1.exe PID= 5014. Copyright (c) 1988,1990,1992,1993,1995,1998 Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 98 program. It is based on the Gaussian 94(TM) 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 98, Revision A.11, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, V. G. Zakrzewski, J. A. Montgomery, Jr., R. E. Stratmann, J. C. Burant, S. Dapprich, J. M. Millam, A. D. Daniels, K. N. Kudin, M. C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G. A. Petersson, P. Y. Ayala, Q. Cui, K. Morokuma, P. Salvador, J. J. Dannenberg, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. Cioslowski, J. V. Ortiz, A. G. Baboul, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, 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, J. L. Andres, C. Gonzalez, M. Head-Gordon, E. S. Replogle, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 2001. ********************************************** Gaussian 98: x86-Linux-G98RevA.11 25-Sep-2001 24-Oct-2003 ********************************************** %mem=480mb %nprocl=2 Will use up to 2 processors via Linda. %chk=TSC2.chk ---------------------------------------------------------------------- # BHandHLYP/cc-pvdz opt=(maxcycle=100,ef, TS, noeigentest, calcfc) nos ymm Freq ---------------------------------------------------------------------- 1/5=1,6=100,10=4,11=1,14=-1,26=3,29=20000,38=1/1,13; 2/15=1,17=6,18=5,40=1/2; 3/5=16,11=2,25=1,30=1/1,2,3; 4//1; 5/5=2,38=4,42=-3/2; 8/6=4,11=11/1; 11/6=1,8=1,9=11,15=111,16=11,31=1/1,2,10; 10/6=1,7=6,31=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1,30=1/1,2,3,16; 1/5=1,6=100,10=4,11=1,14=-1/13(1); 99//99; 2/15=1/2; 3/5=16,11=2,25=1,30=1/1,2,3; 4/5=5,16=2/1; 5/5=2,38=4,42=-3/2; 7/30=1/1,2,3,16; 1/5=1,6=100,11=1,14=-1/13(-5); 2/15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 C C 1 B1 H 1 B2 2 A1 H 1 B3 2 A2 3 D1 0 H 1 B4 2 A3 3 D2 0 H 2 B5 1 A4 3 D3 0 H 2 B6 1 A5 3 D4 0 H 2 B7 1 A6 3 D5 0 O 2 B8 1 A7 3 D6 0 H 9 B9 2 A8 1 D7 0 Variables: B1 1.50025 B2 1.11714 B3 1.11715 B4 1.11714 B5 1.28 B6 1.11717 B7 1.11717 B8 2.42 B9 0.96 A1 110.71283 A2 110.72483 A3 110.72818 A4 110.73592 A5 110.70708 A6 110.70809 A7 110.73592 A8 109.5 D1 119.99454 D2 -119.99829 D3 179.99671 D4 -59.9975 D5 59.99204 D6 179.99671 D7 -0.00329 EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF- EIGENVECTOR FOLLOWING TRANSITION STATE SEARCH INITIALIZATION PASS ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.5002 Frozen ! ! B2 1.1171 Frozen ! ! B3 1.1171 Frozen ! ! B4 1.1171 Frozen ! ! B5 1.28 Frozen ! ! B6 1.1172 Frozen ! ! B7 1.1172 Frozen ! ! B8 2.42 Frozen ! ! B9 0.96 Frozen ! ! A1 110.7128 Frozen ! ! A2 110.7248 Frozen ! ! A3 110.7282 Frozen ! ! A4 110.7359 Frozen ! ! A5 110.7071 Frozen ! ! A6 110.7081 Frozen ! ! A7 110.7359 Frozen ! ! A8 109.5 Frozen ! ! D1 119.9945 Frozen ! ! D2 -119.9983 Frozen ! ! D3 179.9967 Frozen ! ! D4 -59.9975 Frozen ! ! D5 59.992 Frozen ! ! D6 179.9967 Frozen ! ! D7 -0.0033 Frozen ! ------------------------------------------------------------------------ *************************************************** ** O P T I M I Z A T I O N P A R A M E T E R S ** ** MAXIMUM NO. OF ITERATIONS : 100 ** ** MAXIMUM ALLOWED STEP LENGTH : 0.300000 ** ** STEPS BEFORE HESSIAN REEVALUATED : 999999 ** *************************************************** EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF- ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.500250( 1) 3 3 H 1 1.117137( 2) 2 110.713( 10) 4 4 H 1 1.117146( 3) 2 110.725( 11) 3 119.995( 18) 0 5 5 H 1 1.117140( 4) 2 110.728( 12) 3 -119.998( 19) 0 6 6 H 2 1.280000( 5) 1 110.736( 13) 3 179.997( 20) 0 7 7 H 2 1.117174( 6) 1 110.707( 14) 3 -59.997( 21) 0 8 8 H 2 1.117173( 7) 1 110.708( 15) 3 59.992( 22) 0 9 9 O 2 2.420000( 8) 1 110.736( 16) 3 179.997( 23) 0 10 10 H 9 0.960000( 9) 2 109.500( 17) 1 -0.003( 24) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.500250 3 1 0 1.044931 0.000000 -0.395114 4 1 0 -0.522342 -0.904922 -0.395336 5 1 0 -0.522387 0.904863 -0.395395 6 1 0 -1.197084 0.000069 1.953448 7 1 0 0.522542 -0.904978 1.895272 8 1 0 0.522624 0.904921 1.895290 9 8 0 -2.263238 0.000130 2.357078 10 1 0 -2.883337 0.000218 1.624223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500250 0.000000 3 H 1.117137 2.164321 0.000000 4 H 1.117146 2.164479 1.809759 0.000000 5 H 1.117140 2.164517 1.809768 1.809785 0.000000 6 H 2.291064 1.280000 3.246903 2.605969 2.605942 7 H 2.164276 1.117174 2.517487 2.517671 3.100735 8 H 2.164288 1.117173 2.517466 3.100718 2.517794 9 O 3.267731 2.420000 4.303317 3.380181 3.380120 10 H 3.309340 2.886001 4.416900 3.236077 3.235942 6 7 8 9 10 6 H 0.000000 7 H 1.944122 0.000000 8 H 1.944104 1.809899 0.000000 9 O 1.140000 2.965309 2.965286 0.000000 10 H 1.718091 3.534524 3.534478 0.960000 0.000000 Interatomic angles: C2-C1-H3=110.7128 C2-C1-H4=110.7248 H3-C1-H4=108.191 C2-C1-H5=110.7282 H3-C1-H5=108.1922 H4-C1-H5=108.193 C1-C2-H6=110.7359 C1-C2-H7=110.7071 H6-C2-H7=108.1971 C1-C2-H8=110.7081 H6-C2-H8=108.1957 H7-C2-H8=108.1987 C1-C2-O9=110.7359 H6-C2-O9= 0. H7-C2-O9=108.1971 H8-C2-O9=108.1957 C2-O9-H10=109.5 Symmetry turned off by external request. Stoichiometry C2H7O(2) Framework group C1[X(C2H7O)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 26.6825115 5.1877103 4.6045410 Isotopes: C-12,C-12,H-1,H-1,H-1,H-1,H-1,H-1,O-16,H-1 Standard basis: CC-pVDZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 77 basis functions 148 primitive gaussians 14 alpha electrons 13 beta electrons nuclear repulsion energy 77.4253592014 Hartrees. One-electron integrals computed using PRISM. NBasis= 77 RedAO= T NBF= 77 NBsUse= 77 1.00D-04 NBFU= 77 Projected INDO Guess. of initial guess= 0.8028 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Keep R1 and R2 integrals in memory in canonical form, NReq= 10956618. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB+HF-LYP) = -155.456315992 A.U. after 17 cycles Convg = 0.5093D-08 -V/T = 2.0063 S**2 = 0.7626 Annihilation of the first spin contaminant: S**2 before annihilation 0.7626, after 0.7501 Range of M.O.s used for correlation: 1 77 NBasis= 77 NAE= 14 NBE= 13 NFC= 0 NFV= 0 NROrb= 77 NOA= 14 NOB= 13 NVA= 63 NVB= 64 G2DrvN: will do 10 atoms at a time, making 1 passes doing MaxLOS=2. FoFDir 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. Store integrals in memory, NReq= 10941253. There are 33 degrees of freedom in the 1st order CPHF. 30 vectors were produced by pass 0. AX will form 30 AO Fock derivatives at one time. 30 vectors were produced by pass 1. 30 vectors were produced by pass 2. 30 vectors were produced by pass 3. 30 vectors were produced by pass 4. 10 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= 2.07D-15 Conv= 1.00D-12. Inverted reduced A of dimension 164 with in-core refinement. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.68229 -10.61646 -10.60427 -1.12007 -0.88418 Alpha occ. eigenvalues -- -0.71988 -0.59405 -0.52121 -0.50182 -0.45269 Alpha occ. eigenvalues -- -0.44451 -0.41546 -0.37101 -0.31542 Alpha virt. eigenvalues -- 0.08704 0.13245 0.14584 0.14993 0.17114 Alpha virt. eigenvalues -- 0.18380 0.27208 0.35654 0.45734 0.45755 Alpha virt. eigenvalues -- 0.46567 0.55064 0.55175 0.65633 0.68671 Alpha virt. eigenvalues -- 0.69890 0.70555 0.71284 0.71562 0.73962 Alpha virt. eigenvalues -- 0.75801 0.94101 0.94382 1.05287 1.06481 Alpha virt. eigenvalues -- 1.09347 1.13579 1.29189 1.32247 1.36922 Alpha virt. eigenvalues -- 1.42583 1.47409 1.48591 1.51999 1.62335 Alpha virt. eigenvalues -- 1.65447 1.70317 1.72093 1.72669 1.73592 Alpha virt. eigenvalues -- 1.74304 1.77375 1.84541 1.88472 1.99038 Alpha virt. eigenvalues -- 2.06688 2.11078 2.12609 2.21199 2.25978 Alpha virt. eigenvalues -- 2.27783 2.29338 2.46679 2.48551 2.57860 Alpha virt. eigenvalues -- 2.59042 2.65655 2.70405 2.98307 3.09856 Alpha virt. eigenvalues -- 3.18192 3.66638 3.86748 Beta occ. eigenvalues -- -19.66625 -10.60476 -10.60390 -1.07223 -0.86586 Beta occ. eigenvalues -- -0.69569 -0.55009 -0.51609 -0.48519 -0.43875 Beta occ. eigenvalues -- -0.41107 -0.39780 -0.35546 Beta virt. eigenvalues -- -0.05287 0.09015 0.13839 0.14945 0.15226 Beta virt. eigenvalues -- 0.17425 0.18833 0.27979 0.37597 0.45966 Beta virt. eigenvalues -- 0.46088 0.47885 0.55605 0.55918 0.67193 Beta virt. eigenvalues -- 0.70469 0.70849 0.71156 0.71940 0.72009 Beta virt. eigenvalues -- 0.75433 0.76871 0.95307 0.95357 1.07154 Beta virt. eigenvalues -- 1.07543 1.10884 1.15389 1.29519 1.33140 Beta virt. eigenvalues -- 1.36882 1.43361 1.48430 1.48827 1.52209 Beta virt. eigenvalues -- 1.64125 1.66002 1.71386 1.72314 1.73144 Beta virt. eigenvalues -- 1.73720 1.75084 1.77566 1.85040 1.89081 Beta virt. eigenvalues -- 2.00394 2.07415 2.11846 2.13872 2.21944 Beta virt. eigenvalues -- 2.26784 2.28029 2.30264 2.47253 2.49635 Beta virt. eigenvalues -- 2.58376 2.59851 2.66278 2.72318 3.01235 Beta virt. eigenvalues -- 3.11059 3.21502 3.68563 3.89996 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.560014 0.424593 0.387071 0.394869 0.394871 -0.006262 2 C 0.424593 4.949292 -0.021427 -0.029354 -0.029353 0.161738 3 H 0.387071 -0.021427 0.645286 -0.025823 -0.025823 0.001751 4 H 0.394869 -0.029354 -0.025823 0.649682 -0.029788 -0.001891 5 H 0.394871 -0.029353 -0.025823 -0.029788 0.649677 -0.001891 6 H -0.006262 0.161738 0.001751 -0.001891 -0.001891 0.468040 7 H -0.028391 0.383997 -0.004731 -0.007678 0.007790 -0.006001 8 H -0.028394 0.383998 -0.004733 0.007790 -0.007675 -0.006001 9 O 0.000606 -0.088246 0.000069 0.001030 0.001030 0.268308 10 H -0.000227 0.017762 0.000121 0.000201 0.000202 -0.048816 7 8 9 10 1 C -0.028391 -0.028394 0.000606 -0.000227 2 C 0.383997 0.383998 -0.088246 0.017762 3 H -0.004731 -0.004733 0.000069 0.000121 4 H -0.007678 0.007790 0.001030 0.000201 5 H 0.007790 -0.007675 0.001030 0.000202 6 H -0.006001 -0.006001 0.268308 -0.048816 7 H 0.631635 -0.032305 -0.000611 0.000083 8 H -0.032305 0.631635 -0.000611 0.000083 9 O -0.000611 -0.000611 7.785222 0.333460 10 H 0.000083 0.000083 0.333460 0.558734 Total atomic charges: 1 1 C -0.098749 2 C -0.153001 3 H 0.048240 4 H 0.040961 5 H 0.040960 6 H 0.171025 7 H 0.056213 8 H 0.056212 9 O -0.300257 10 H 0.138397 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.031412 2 C -0.040576 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 O 0.009165 10 H 0.000000 Sum of Mulliken charges= 0.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.024199 -0.033527 0.012558 0.002447 0.002447 0.003669 2 C -0.033527 0.764728 -0.010965 -0.005080 -0.005082 0.026926 3 H 0.012558 -0.010965 0.045811 -0.004368 -0.004369 -0.001257 4 H 0.002447 -0.005080 -0.004368 0.008138 0.001642 0.000748 5 H 0.002447 -0.005082 -0.004369 0.001642 0.008142 0.000749 6 H 0.003669 0.026926 -0.001257 0.000748 0.000749 -0.116234 7 H 0.001387 -0.011097 -0.002126 0.001207 0.000213 0.003718 8 H 0.001387 -0.011097 -0.002126 0.000213 0.001207 0.003719 9 O 0.004864 -0.098678 -0.000293 0.000834 0.000834 -0.006753 10 H -0.000933 0.009161 0.000092 -0.000349 -0.000349 0.002312 7 8 9 10 1 C 0.001387 0.001387 0.004864 -0.000933 2 C -0.011097 -0.011097 -0.098678 0.009161 3 H -0.002126 -0.002126 -0.000293 0.000092 4 H 0.001207 0.000213 0.000834 -0.000349 5 H 0.000213 0.001207 0.000834 -0.000349 6 H 0.003718 0.003719 -0.006753 0.002312 7 H -0.010031 0.004860 0.002707 -0.000322 8 H 0.004860 -0.010030 0.002707 -0.000322 9 O 0.002707 0.002707 0.562802 -0.003742 10 H -0.000322 -0.000322 -0.003742 -0.008676 Total atomic spin densities: 1 1 C -0.029899 2 C 0.625290 3 H 0.032957 4 H 0.005432 5 H 0.005434 6 H -0.082404 7 H -0.009484 8 H -0.009483 9 O 0.465282 10 H -0.003126 Sum of Mulliken spin densities= 1.00000 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.01467 -16.49299 -5.88511 -5.50147 2 C(13) 0.23244 261.30375 93.23970 87.16155 3 H 0.01602 71.58559 25.54353 23.87838 4 H 0.00243 10.85362 3.87284 3.62038 5 H 0.00243 10.85784 3.87435 3.62178 6 H -0.03503 -156.58456 -55.87328 -52.23099 7 H -0.00179 -7.99814 -2.85394 -2.66789 8 H -0.00179 -7.99731 -2.85364 -2.66761 9 O(17) 0.14095 -85.44657 -30.48947 -28.50191 10 H -0.00537 -23.98975 -8.56014 -8.00212 Electronic spatial extent (au): = 509.6336 Charge= 0.0000 electrons Dipole moment (Debye): X= 0.8662 Y= 0.0000 Z= -2.0200 Tot= 2.1979 Quadrupole moment (Debye-Ang): XX= -19.8545 YY= -20.7793 ZZ= -28.8691 XY= -0.0004 XZ= 5.8775 YZ= -0.0003 Octapole moment (Debye-Ang**2): XXX= 32.3551 YYY= -0.0027 ZZZ= -98.3769 XYY= 15.0608 XXY= 0.0008 XXZ= -34.3880 XZZ= 34.5932 YZZ= -0.0018 YYZ= -25.3212 XYZ= 0.0001 Hexadecapole moment (Debye-Ang**3): XXXX= -178.9900 YYYY= -33.5472 ZZZZ= -400.3427 XXXY= 0.0001 XXXZ= 103.1917 YYYX= 0.0063 YYYZ= -0.0063 ZZZX= 155.7385 ZZZY= -0.0090 XXYY= -46.0390 XXZZ= -134.1621 YYZZ= -62.1937 XXYZ= -0.0007 YYXZ= 35.8677 ZZXY= 0.0036 N-N= 7.742535920142D+01 E-N=-5.181418306958D+02 KE= 1.544826945236D+02 Exact polarizability: 47.146 -0.001 26.178 -7.460 0.000 33.790 Approx polarizability: 44.021 -0.001 28.864 -4.329 0.000 33.416 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012003662 -0.000008142 -0.014204011 2 6 0.055579990 -0.000000166 -0.008506160 3 1 -0.012619627 0.000001014 0.004372613 4 1 0.007843467 0.012144284 0.002553608 5 1 0.007844096 -0.012139446 0.002556775 6 1 -0.016805955 0.000000427 0.005393523 7 1 -0.015651799 0.010142512 0.000973077 8 1 -0.015652241 -0.010139995 0.000972485 9 8 -0.005949312 -0.000000268 0.013685176 10 1 0.007415043 -0.000000220 -0.007797086 ------------------------------------------------------------------- Cartesian Forces: Max 0.055579990 RMS 0.013495931 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.004721( 1) 3 H 1 -0.013350( 2) 2 0.000788( 10) 4 H 1 -0.014408( 3) 2 0.005745( 11) 3 -0.001425( 18) 0 5 H 1 -0.014406( 4) 2 0.005738( 12) 3 0.001429( 19) 0 6 H 2 0.017627( 5) 1 -0.002192( 13) 3 0.000001( 20) 0 7 H 2 -0.015193( 6) 1 0.014321( 14) 3 -0.016752( 21) 0 8 H 2 -0.015192( 7) 1 0.014319( 15) 3 0.016752( 22) 0 9 O 2 0.000714( 8) 1 0.008150( 16) 3 0.000001( 23) 0 10 H 9 0.001163( 9) 2 -0.019406( 17) 1 0.000000( 24) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.019405824 RMS 0.010953745 EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF- EIGENVECTOR FOLLOWING TRANSITION STATE SEARCH ANALYTICAL SECOND DERIVATIVES USED ITERATION 1 EIGENVECTORS AND EIGENVALUES 1 2 3 4 5 EIGENVALUES -- -0.13323 -0.00313 0.00509 0.02789 0.05434 1 B1 -0.04304 0.00000 0.00000 -0.01282 0.00000 2 B2 0.00847 0.00000 0.00000 0.00297 0.00000 3 B3 -0.00114 0.00150 0.00622 -0.00049 -0.01285 4 B4 -0.00114 -0.00150 -0.00622 -0.00050 0.01285 5 B5 0.93609 0.00000 0.00000 0.00216 -0.00001 6 B6 -0.00654 0.00219 0.00021 0.00451 0.00946 7 B7 -0.00654 -0.00219 -0.00020 0.00451 -0.00946 8 B8 -0.26963 0.00000 0.00000 0.01073 -0.00001 9 B9 -0.03378 0.00000 0.00000 0.00202 0.00000 10 A1 -0.02668 0.00000 0.00000 -0.05737 0.00001 11 A2 0.00660 0.00481 -0.02101 0.03109 -0.00305 12 A3 0.00660 -0.00481 0.02100 0.03110 0.00304 13 A4 -0.09753 0.00000 -0.00001 0.38118 -0.00005 14 A5 0.06773 0.00075 -0.00896 -0.02762 -0.13988 15 A6 0.06774 -0.00075 0.00896 -0.02763 0.13991 16 A7 0.01055 0.00001 -0.00002 0.73219 -0.00002 17 A8 0.07716 0.00000 -0.00001 0.55199 0.00011 18 D1 -0.01077 -0.00579 -0.07397 -0.02172 0.10627 19 D2 0.01077 -0.00579 -0.07397 0.02170 0.10626 20 D3 -0.00001 -0.06029 0.50196 0.00001 0.18680 21 D4 -0.10513 0.00418 0.47308 0.05419 -0.47022 22 D5 0.10514 0.00418 0.47308 -0.05415 -0.47019 23 D6 0.00000 -0.21827 0.51777 -0.00001 0.65844 24 D7 0.00000 0.97394 0.14237 0.00000 0.16467 6 7 8 9 10 EIGENVALUES -- 0.06584 0.06853 0.10510 0.11854 0.13974 1 B1 0.01851 -0.00001 0.02019 -0.03322 0.00001 2 B2 -0.00134 0.00000 -0.00272 -0.07465 0.00000 3 B3 0.00024 -0.03648 -0.00169 0.04255 -0.02930 4 B4 0.00023 0.03648 -0.00169 0.04255 0.02930 5 B5 -0.17764 -0.00001 0.25939 0.02520 0.00000 6 B6 -0.01591 0.00238 -0.00092 0.01145 0.06467 7 B7 -0.01591 -0.00238 -0.00092 0.01146 -0.06467 8 B8 -0.10952 -0.00001 0.95216 -0.01859 0.00000 9 B9 -0.00121 0.00000 0.01772 0.00125 0.00000 10 A1 0.12679 -0.00002 0.02828 0.65816 0.00002 11 A2 -0.06243 0.29214 -0.01774 -0.30087 -0.13272 12 A3 -0.06242 -0.29214 -0.01774 -0.30095 0.13268 13 A4 -0.50483 -0.00002 -0.08993 0.13233 -0.00002 14 A5 0.08593 0.13200 0.00101 0.09209 -0.56490 15 A6 0.08589 -0.13200 0.00100 0.09205 0.56492 16 A7 -0.25411 -0.00001 -0.04846 0.13259 0.00002 17 A8 0.74746 0.00004 0.11338 -0.11694 0.00000 18 D1 0.05576 0.62027 0.01798 0.39045 0.17496 19 D2 -0.05584 0.62032 -0.01797 -0.39044 0.17494 20 D3 -0.00004 0.00989 0.00000 0.00000 0.35523 21 D4 -0.12764 0.10516 0.00180 -0.04228 0.02419 22 D5 0.12775 0.10517 -0.00179 0.04227 0.02421 23 D6 -0.00007 0.00328 -0.00001 0.00001 -0.35360 24 D7 -0.00002 0.00483 0.00000 0.00000 -0.05341 11 12 13 14 15 EIGENVALUES -- 0.17202 0.21273 0.23728 0.25141 0.27737 1 B1 0.19977 0.00001 0.55148 0.00001 -0.19419 2 B2 -0.05201 0.00000 -0.17840 -0.00001 -0.02709 3 B3 0.01784 0.00390 -0.13932 0.05555 -0.14648 4 B4 0.01784 -0.00390 -0.13931 -0.05549 -0.14647 5 B5 0.14408 0.00001 -0.00892 0.00001 0.00335 6 B6 0.05568 0.10184 -0.06005 -0.00624 0.33658 7 B7 0.05569 -0.10184 -0.06005 0.00621 0.33657 8 B8 -0.08471 -0.00001 -0.00479 -0.00001 -0.00428 9 B9 -0.00790 0.00000 0.00159 0.00000 -0.00377 10 A1 0.04833 -0.00001 -0.44149 0.00003 -0.17760 11 A2 -0.06660 0.45440 -0.42143 -0.42996 -0.20798 12 A3 -0.06657 -0.45440 -0.42139 0.43005 -0.20789 13 A4 -0.07756 -0.00003 0.01763 -0.00003 0.00167 14 A5 -0.41112 0.09956 -0.03809 0.36016 0.41467 15 A6 -0.41108 -0.09961 -0.03812 -0.36023 0.41459 16 A7 -0.15275 0.00000 0.05661 0.00001 -0.04688 17 A8 0.14364 0.00001 -0.03857 0.00000 0.02739 18 D1 0.11282 -0.21176 0.04333 0.14783 -0.06572 19 D2 -0.11279 -0.21172 -0.04332 0.14776 0.06574 20 D3 -0.00004 0.57372 0.00001 0.49001 0.00004 21 D4 0.49897 -0.16126 -0.16758 -0.12932 0.33060 22 D5 -0.49894 -0.16132 0.16757 -0.12929 -0.33062 23 D6 0.00002 -0.27305 0.00000 -0.21701 -0.00002 24 D7 0.00000 -0.03192 0.00000 -0.01189 0.00000 16 17 18 19 20 EIGENVALUES -- 0.30074 0.31050 0.31451 0.32272 0.32870 1 B1 0.10639 0.00007 0.00003 0.14096 0.08326 2 B2 0.69735 0.00032 0.00013 0.50403 -0.23393 3 B3 -0.32697 0.68528 0.15832 0.49793 -0.21006 4 B4 -0.32660 -0.68505 -0.15824 0.49840 -0.21022 5 B5 0.01211 0.00000 0.00000 -0.00722 -0.00396 6 B6 -0.06329 -0.15396 0.67946 0.29184 0.53467 7 B7 -0.06326 0.15397 -0.67937 0.29194 0.53472 8 B8 -0.00671 0.00000 0.00000 0.00391 0.00332 9 B9 0.00304 0.00000 0.00000 0.00139 0.00026 10 A1 0.31177 0.00004 0.00000 -0.12679 0.18615 11 A2 -0.14496 0.05331 -0.04833 -0.11718 0.10940 12 A3 -0.14489 -0.05353 0.04828 -0.11717 0.10939 13 A4 0.00070 0.00000 0.00001 0.00172 0.01616 14 A5 -0.06625 -0.05655 0.03081 -0.02988 -0.22029 15 A6 -0.06631 0.05655 -0.03083 -0.02990 -0.22027 16 A7 0.02536 0.00001 0.00000 0.01165 0.00848 17 A8 -0.01422 -0.00001 0.00000 -0.00647 -0.00135 18 D1 -0.25660 0.02788 0.01917 0.00302 -0.06232 19 D2 0.25658 0.02809 0.01919 -0.00305 0.06232 20 D3 0.00002 -0.00089 -0.11812 0.00001 0.00000 21 D4 0.00644 -0.00119 0.02642 -0.08291 -0.23924 22 D5 -0.00645 -0.00121 0.02646 0.08290 0.23924 23 D6 -0.00001 -0.00234 0.06344 -0.00001 0.00000 24 D7 0.00000 -0.00209 0.00379 0.00000 0.00000 21 22 23 24 EIGENVALUES -- 0.33635 0.38813 0.54780 0.61978 1 B1 -0.08039 0.74950 -0.04053 0.08000 2 B2 0.40466 0.00953 -0.00587 0.01137 3 B3 -0.24023 0.01147 -0.00178 0.00332 4 B4 -0.24035 0.01147 -0.00178 0.00332 5 B5 -0.01478 0.01498 0.01142 0.05127 6 B6 0.06008 0.02074 0.00777 -0.01893 7 B7 0.06013 0.02075 0.00777 -0.01893 8 B8 0.00391 -0.01343 -0.02290 -0.01518 9 B9 -0.00225 0.01248 0.94308 0.32998 10 A1 -0.35482 0.20611 -0.01481 0.02496 11 A2 0.18653 0.31160 -0.00919 0.01789 12 A3 0.18647 0.31157 -0.00919 0.01789 13 A4 0.00339 -0.06042 -0.24888 0.70181 14 A5 -0.00997 0.28284 -0.01896 0.04641 15 A6 -0.00994 0.28284 -0.01895 0.04641 16 A7 -0.01683 0.07446 0.19057 -0.55457 17 A8 0.00335 -0.04517 -0.09047 0.26601 18 D1 0.50372 0.03312 0.00322 -0.00610 19 D2 -0.50371 -0.03311 -0.00322 0.00610 20 D3 0.00000 -0.00001 -0.00001 0.00004 21 D4 -0.04129 0.11488 0.01688 -0.04735 22 D5 0.04130 -0.11487 -0.01688 0.04734 23 D6 0.00000 0.00001 0.00001 -0.00003 24 D7 0.00000 0.00000 0.00000 0.00000 HESSIAN DOES NOT HAVE THE DESIRED LOCAL STRUCTURE TAKING P-RFO STEP SEARCHING FOR LAMDA THAT MAXIMIZES ALONG THE LOWEST MODE VALUE TAKEN LAMDA= 0.00309294 SEARCHING FOR LAMDA THAT MINIMIZES ALONG ALL OTHER MODES VALUE TAKEN LAMDA= -0.01266324 CALCULATED STEP TOO LARGE. STEP SCALED BY 0.842162 STEP TAKEN. STEPSIZE IS 0.300000 CURRENT PARAMETER VALUES (INTERNAL COORDINATES) I X GRADIENT DISPLACEMENT NEWX 1 2.835061 -0.004721 0.009471 2.844532 2 2.111083 0.013350 -0.034357 2.076726 3 2.111100 0.014408 -0.037524 2.073576 4 2.111088 0.014406 -0.037513 2.073575 5 2.418849 -0.017627 -0.110827 2.308022 6 2.111153 0.015193 -0.041486 2.069667 7 2.111151 0.015192 -0.041484 2.069667 8 4.573137 -0.000714 0.076989 4.650126 9 1.814137 -0.001163 0.008433 1.822570 10 1.932303 -0.000788 0.002512 1.934815 11 1.932513 -0.005745 0.011106 1.943619 12 1.932571 -0.005738 0.011062 1.943633 13 1.932706 0.002192 0.018325 1.951031 14 1.932203 -0.014321 0.044006 1.976209 15 1.932221 -0.014319 0.043992 1.976213 16 1.932706 -0.008150 -0.056515 1.876192 17 1.911136 0.019406 -0.224568 1.686567 18 2.094300 0.001425 -0.006497 2.087802 19 -2.094365 -0.001429 0.006550 -2.087815 20 3.141535 -0.000001 0.000024 3.141560 21 -1.047154 0.016752 -0.054864 -1.102017 22 1.047059 -0.016752 0.054880 1.101939 23 3.141535 -0.000001 0.000020 3.141555 24 -0.000057 0.000000 0.000004 -0.000054 ITEM VALUE THRESHOLD CONVERGED? MAXIMUM FORCE 0.019406 0.000450 NO RMS FORCE 0.010954 0.000300 NO MAXIMUM DISPLACEMENT 0.224568 0.001800 NO RMS DISPLACEMENT 0.061237 0.001200 NO PREDICTED CHANGE IN ENERGY -0.004180 EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF- ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.505262( 1) 3 3 H 1 1.098956( 2) 2 110.857( 10) 4 4 H 1 1.097289( 3) 2 111.361( 11) 3 119.622( 18) 0 5 5 H 1 1.097289( 4) 2 111.362( 12) 3 -119.623( 19) 0 6 6 H 2 1.221353( 5) 1 111.786( 13) 3 179.998( 20) 0 7 7 H 2 1.095221( 6) 1 113.228( 14) 3 -63.141( 21) 0 8 8 H 2 1.095221( 7) 1 113.229( 15) 3 63.136( 22) 0 9 9 O 2 2.460741( 8) 1 107.498( 16) 3 179.998( 23) 0 10 10 H 9 0.964463( 9) 2 96.633( 17) 1 -0.003( 24) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.505262 3 1 0 1.026945 0.000000 -0.391264 4 1 0 -0.505109 -0.888348 -0.399683 5 1 0 -0.505117 0.888337 -0.399697 6 1 0 -1.134121 0.000038 1.958553 7 1 0 0.454708 -0.897867 1.937214 8 1 0 0.454778 0.897830 1.937218 9 8 0 -2.346878 0.000087 2.245133 10 1 0 -2.741174 0.000154 1.364952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505262 0.000000 3 H 1.098956 2.156717 0.000000 4 H 1.097289 2.161738 1.770995 0.000000 5 H 1.097289 2.161748 1.770996 1.776685 0.000000 6 H 2.263219 1.221353 3.192467 2.597337 2.597318 7 H 2.183054 1.095221 2.560358 2.526346 3.094017 8 H 2.183056 1.095221 2.560333 3.094014 2.526393 9 O 3.247839 2.460741 4.281737 3.343125 3.343082 10 H 3.062210 2.744763 4.157285 2.983850 2.983757 6 7 8 9 10 6 H 0.000000 7 H 1.825120 0.000000 8 H 1.825126 1.795698 0.000000 9 O 1.246158 2.958043 2.958045 0.000000 10 H 1.713179 3.368618 3.368593 0.964463 0.000000 Interatomic angles: C2-C1-H3=110.8568 C2-C1-H4=111.3612 H3-C1-H4=107.4863 C2-C1-H5=111.362 H3-C1-H5=107.4864 H4-C1-H5=108.1097 C1-C2-H6=111.7859 C1-C2-H7=113.2284 H6-C2-H7=103.8376 C1-C2-H8=113.2286 H6-C2-H8=103.838 H7-C2-H8=110.1272 C1-C2-O9=107.4979 H6-C2-O9= 4.288 H7-C2-O9=106.1056 H8-C2-O9=106.1057 C2-O9-H10= 96.6332 Symmetry turned off by external request. Stoichiometry C2H7O(2) Framework group C1[X(C2H7O)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 25.6246138 5.2753003 4.6325807 Isotopes: C-12,C-12,H-1,H-1,H-1,H-1,H-1,H-1,O-16,H-1 Standard basis: CC-pVDZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 77 basis functions 148 primitive gaussians 14 alpha electrons 13 beta electrons nuclear repulsion energy 77.5807632533 Hartrees. One-electron integrals computed using PRISM. NBasis= 77 RedAO= T NBF= 77 NBsUse= 77 1.00D-04 NBFU= 77 Initial guess read from the read-write file: of initial guess= 0.7631 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Keep R1 and R2 integrals in memory in canonical form, NReq= 10956618. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB+HF-LYP) = -155.461491961 A.U. after 15 cycles Convg = 0.5555D-08 -V/T = 2.0057 S**2 = 0.7636 Annihilation of the first spin contaminant: S**2 before annihilation 0.7636, after 0.7501 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003460936 -0.000001441 -0.001974662 2 6 0.014308467 -0.000000112 -0.002252047 3 1 -0.001832193 0.000000137 0.000742568 4 1 0.001162366 0.001667324 0.000174930 5 1 0.001162737 -0.001666565 0.000175697 6 1 -0.001920308 0.000000158 -0.000265226 7 1 -0.002240509 0.001195911 0.000384952 8 1 -0.002241112 -0.001195504 0.000384996 9 8 -0.007624128 0.000000186 0.003419191 10 1 0.002685616 -0.000000094 -0.000790399 ------------------------------------------------------------------- Cartesian Forces: Max 0.014308467 RMS 0.003329281 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000881( 1) 3 H 1 -0.001977( 2) 2 -0.000086( 10) 4 H 1 -0.001949( 3) 2 0.001191( 11) 3 -0.000360( 18) 0 5 H 1 -0.001948( 4) 2 0.001189( 12) 3 0.000361( 19) 0 6 H 2 0.001685( 5) 1 -0.002213( 13) 3 0.000000( 20) 0 7 H 2 -0.001759( 6) 1 0.002429( 14) 3 -0.002774( 21) 0 8 H 2 -0.001759( 7) 1 0.002429( 15) 3 0.002775( 22) 0 9 O 2 0.005500( 8) 1 -0.000302( 16) 3 0.000000( 23) 0 10 H 9 -0.000377( 9) 2 -0.005056( 17) 1 0.000000( 24) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.005500398 RMS 0.002165533 EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF- EIGENVECTOR FOLLOWING TRANSITION STATE SEARCH Hessian updated using Powell update ITERATION 2 EIGENVECTORS AND EIGENVALUES 1 2 3 4 5 EIGENVALUES -- -0.14140 -0.00313 0.00509 0.02456 0.05434 1 B1 -0.04308 0.00000 0.00000 -0.01240 0.00001 2 B2 0.00868 0.00000 0.00000 -0.00020 0.00000 3 B3 -0.00113 0.00150 0.00623 -0.00338 -0.01285 4 B4 -0.00113 -0.00150 -0.00622 -0.00338 0.01285 5 B5 0.92648 0.00000 0.00001 -0.06035 -0.00002 6 B6 -0.00726 0.00219 0.00021 -0.00043 0.00946 7 B7 -0.00726 -0.00219 -0.00020 -0.00043 -0.00946 8 B8 -0.30021 0.00000 0.00001 -0.07601 -0.00002 9 B9 -0.03283 0.00000 0.00000 0.00394 0.00000 10 A1 -0.02558 0.00000 0.00000 -0.05059 0.00002 11 A2 0.00531 0.00481 -0.02101 0.02729 -0.00306 12 A3 0.00532 -0.00481 0.02100 0.02731 0.00304 13 A4 -0.08471 0.00000 -0.00002 0.40155 -0.00008 14 A5 0.06399 0.00075 -0.00896 -0.02981 -0.13988 15 A6 0.06400 -0.00075 0.00896 -0.02981 0.13991 16 A7 0.03421 0.00001 -0.00003 0.73549 -0.00006 17 A8 0.10458 0.00000 -0.00001 0.52458 0.00013 18 D1 -0.00955 -0.00579 -0.07397 -0.01805 0.10627 19 D2 0.00954 -0.00579 -0.07397 0.01802 0.10626 20 D3 -0.00002 -0.06029 0.50196 0.00003 0.18680 21 D4 -0.10008 0.00418 0.47308 0.05715 -0.47023 22 D5 0.10008 0.00418 0.47308 -0.05714 -0.47019 23 D6 0.00000 -0.21827 0.51777 0.00002 0.65844 24 D7 0.00000 0.97394 0.14237 0.00001 0.16467 6 7 8 9 10 EIGENVALUES -- 0.06795 0.06853 0.10432 0.11896 0.13974 1 B1 0.01461 -0.00001 0.00759 -0.03024 0.00000 2 B2 -0.00609 0.00000 -0.01121 -0.07297 0.00000 3 B3 -0.00412 -0.03648 -0.00937 0.04651 -0.02930 4 B4 -0.00411 0.03648 -0.00938 0.04651 0.02930 5 B5 -0.23547 0.00006 0.23422 0.01974 0.00000 6 B6 -0.02340 0.00238 -0.01699 0.01779 0.06467 7 B7 -0.02339 -0.00237 -0.01699 0.01779 -0.06467 8 B8 -0.26133 0.00010 0.91098 -0.06581 0.00000 9 B9 -0.00134 0.00000 0.01776 -0.00029 0.00000 10 A1 0.13683 -0.00005 0.07536 0.65437 0.00002 11 A2 -0.06700 0.29215 -0.03717 -0.29937 -0.13271 12 A3 -0.06712 -0.29213 -0.03716 -0.29945 0.13269 13 A4 -0.47718 0.00008 -0.11725 0.14355 -0.00002 14 A5 0.09349 0.13198 0.05970 0.07404 -0.56489 15 A6 0.09337 -0.13202 0.05969 0.07400 0.56492 16 A7 -0.24272 0.00005 0.01252 0.12199 0.00002 17 A8 0.70574 -0.00009 0.26716 -0.15470 0.00001 18 D1 0.06063 0.62026 0.03806 0.39086 0.17496 19 D2 -0.06046 0.62034 -0.03815 -0.39083 0.17494 20 D3 -0.00004 0.00989 -0.00001 0.00000 0.35523 21 D4 -0.13717 0.10519 -0.07164 -0.01854 0.02419 22 D5 0.13736 0.10514 0.07163 0.01854 0.02421 23 D6 -0.00010 0.00328 -0.00002 0.00002 -0.35360 24 D7 -0.00002 0.00483 0.00000 0.00000 -0.05341 11 12 13 14 15 EIGENVALUES -- 0.17639 0.21273 0.23801 0.25141 0.27776 1 B1 0.22042 0.00000 0.54310 0.00001 -0.20001 2 B2 -0.06364 0.00001 -0.17152 -0.00001 -0.03228 3 B3 0.00044 0.00390 -0.13270 0.05555 -0.15685 4 B4 0.00045 -0.00390 -0.13269 -0.05549 -0.15683 5 B5 0.15471 0.00001 -0.01501 0.00001 0.00663 6 B6 0.03508 0.10185 -0.04917 -0.00624 0.32783 7 B7 0.03508 -0.10184 -0.04917 0.00621 0.32783 8 B8 0.00652 -0.00001 -0.01508 0.00000 0.00087 9 B9 -0.00270 0.00000 0.00038 0.00000 -0.00290 10 A1 0.02741 -0.00001 -0.44582 0.00002 -0.16805 11 A2 -0.06846 0.45440 -0.42450 -0.42997 -0.20102 12 A3 -0.06843 -0.45440 -0.42448 0.43004 -0.20093 13 A4 -0.10104 -0.00003 0.02435 -0.00003 -0.00198 14 A5 -0.41280 0.09956 -0.02245 0.36016 0.41170 15 A6 -0.41277 -0.09960 -0.02248 -0.36023 0.41164 16 A7 -0.16065 0.00000 0.06050 0.00001 -0.04940 17 A8 0.19040 0.00000 -0.05589 -0.00001 0.03786 18 D1 0.10482 -0.21176 0.04094 0.14783 -0.06656 19 D2 -0.10481 -0.21172 -0.04094 0.14776 0.06657 20 D3 -0.00003 0.57372 0.00001 0.49001 0.00004 21 D4 0.48775 -0.16127 -0.17924 -0.12933 0.34208 22 D5 -0.48772 -0.16131 0.17923 -0.12929 -0.34210 23 D6 0.00000 -0.27305 0.00000 -0.21701 -0.00002 24 D7 0.00000 -0.03192 0.00000 -0.01189 0.00000 16 17 18 19 20 EIGENVALUES -- 0.30075 0.31050 0.31451 0.32559 0.32902 1 B1 0.10914 0.00005 0.00002 0.11614 0.11302 2 B2 0.70397 0.00029 0.00010 0.53420 -0.11796 3 B3 -0.31978 0.68525 0.15829 0.53630 -0.09153 4 B4 -0.31941 -0.68508 -0.15827 0.53669 -0.09163 5 B5 0.01072 0.00001 0.00000 -0.00056 -0.00200 6 B6 -0.06025 -0.15398 0.67944 0.17377 0.59107 7 B7 -0.06022 0.15395 -0.67939 0.17379 0.59113 8 B8 -0.00579 0.00000 0.00000 0.01457 0.00700 9 B9 0.00304 0.00000 0.00000 0.00412 0.00165 10 A1 0.30971 0.00005 0.00001 -0.16448 0.15430 11 A2 -0.14666 0.05331 -0.04832 -0.13338 0.08313 12 A3 -0.14659 -0.05353 0.04829 -0.13337 0.08312 13 A4 0.00169 0.00000 0.00001 -0.00863 0.01268 14 A5 -0.06777 -0.05654 0.03081 0.02372 -0.22018 15 A6 -0.06782 0.05656 -0.03082 0.02370 -0.22016 16 A7 0.02540 0.00001 0.00000 0.00444 0.00974 17 A8 -0.01826 0.00000 0.00000 0.01577 0.00936 18 D1 -0.25665 0.02788 0.01917 0.01861 -0.05921 19 D2 0.25664 0.02809 0.01919 -0.01863 0.05921 20 D3 0.00002 -0.00089 -0.11812 0.00000 0.00000 21 D4 0.00066 -0.00118 0.02643 -0.00565 -0.24057 22 D5 -0.00067 -0.00123 0.02645 0.00565 0.24057 23 D6 -0.00001 -0.00234 0.06344 0.00000 0.00000 24 D7 0.00000 -0.00209 0.00379 0.00000 0.00000 21 22 23 24 EIGENVALUES -- 0.33635 0.38816 0.54785 0.61960 1 B1 -0.07979 0.74872 -0.04020 0.08072 2 B2 0.40606 0.00645 -0.00675 0.01003 3 B3 -0.23888 0.00753 -0.00277 0.00194 4 B4 -0.23899 0.00752 -0.00277 0.00194 5 B5 -0.01462 0.01498 0.01071 0.04929 6 B6 0.06119 0.01550 0.00666 -0.02033 7 B7 0.06123 0.01551 0.00666 -0.02033 8 B8 0.00363 -0.01800 -0.02295 -0.01294 9 B9 -0.00226 0.01116 0.94290 0.33068 10 A1 -0.35499 0.20686 -0.01463 0.02514 11 A2 0.18633 0.31163 -0.00889 0.01853 12 A3 0.18627 0.31160 -0.00889 0.01853 13 A4 0.00329 -0.05989 -0.24886 0.70211 14 A5 -0.01012 0.28376 -0.01820 0.04787 15 A6 -0.01009 0.28376 -0.01819 0.04787 16 A7 -0.01666 0.07642 0.19074 -0.55566 17 A8 0.00383 -0.04734 -0.09294 0.26101 18 D1 0.50374 0.03303 0.00317 -0.00626 19 D2 -0.50373 -0.03302 -0.00317 0.00626 20 D3 0.00000 -0.00001 -0.00001 0.00004 21 D4 -0.04121 0.11449 0.01610 -0.04892 22 D5 0.04122 -0.11448 -0.01609 0.04892 23 D6 0.00000 0.00001 0.00001 -0.00003 24 D7 0.00000 0.00000 0.00000 0.00000 HESSIAN DOES NOT HAVE THE DESIRED LOCAL STRUCTURE TAKING P-RFO STEP SEARCHING FOR LAMDA THAT MAXIMIZES ALONG THE LOWEST MODE VALUE TAKEN LAMDA= 0.00000133 SEARCHING FOR LAMDA THAT MINIMIZES ALONG ALL OTHER MODES VALUE TAKEN LAMDA= -0.00313286 CALCULATED STEP TOO LARGE. STEP SCALED BY 0.000002 STEP TAKEN. STEPSIZE IS 0.300000 CURRENT PARAMETER VALUES (INTERNAL COORDINATES) I X GRADIENT DISPLACEMENT NEWX 1 2.844532 -0.000881 0.000000 2.844532 2 2.076726 0.001977 0.000000 2.076726 3 2.073576 0.001949 -0.000450 2.073126 4 2.073575 0.001948 0.000449 2.074025 5 2.308022 -0.001685 0.000000 2.308022 6 2.069667 0.001759 -0.000657 2.069010 7 2.069667 0.001759 0.000657 2.070324 8 4.650126 -0.005500 0.000000 4.650126 9 1.822570 0.000377 0.000000 1.822570 10 1.934815 0.000086 0.000000 1.934815 11 1.943619 -0.001191 -0.001442 1.942177 12 1.943633 -0.001189 0.001442 1.945075 13 1.951031 0.002213 0.000000 1.951031 14 1.976209 -0.002429 -0.000225 1.975983 15 1.976213 -0.002429 0.000226 1.976438 16 1.876192 0.000302 -0.000002 1.876190 17 1.686567 0.005056 0.000001 1.686568 18 2.087802 0.000360 0.001736 2.089539 19 -2.087815 -0.000361 0.001736 -2.086079 20 3.141560 0.000000 0.018086 3.159646 21 -1.102017 0.002774 -0.001255 -1.103272 22 1.101939 -0.002775 -0.001255 1.100684 23 3.141555 0.000000 0.065482 3.207038 24 -0.000054 0.000000 -0.292182 -0.292236 ITEM VALUE THRESHOLD CONVERGED? MAXIMUM FORCE 0.005500 0.000450 NO RMS FORCE 0.002166 0.000300 NO MAXIMUM DISPLACEMENT 0.292182 0.001800 NO RMS DISPLACEMENT 0.061237 0.001200 NO PREDICTED CHANGE IN ENERGY ********* EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF- ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.505262( 1) 3 3 H 1 1.098956( 2) 2 110.857( 10) 4 4 H 1 1.097051( 3) 2 111.279( 11) 3 119.722( 18) 0 5 5 H 1 1.097527( 4) 2 111.445( 12) 3 -119.524( 19) 0 6 6 H 2 1.221353( 5) 1 111.786( 13) 3 181.034( 20) 0 7 7 H 2 1.094873( 6) 1 113.216( 14) 3 -63.213( 21) 0 8 8 H 2 1.095568( 7) 1 113.242( 15) 3 63.065( 22) 0 9 9 O 2 2.460741( 8) 1 107.498( 16) 3 183.750( 23) 0 10 10 H 9 0.964463( 9) 2 96.633( 17) 1 -16.744( 24) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.505262 3 1 0 1.026945 0.000000 -0.391264 4 1 0 -0.506826 -0.887777 -0.398123 5 1 0 -0.503399 0.888902 -0.401257 6 1 0 -1.133936 -0.020474 1.958553 7 1 0 0.453481 -0.898239 1.936850 8 1 0 0.456004 0.897457 1.937582 9 8 0 -2.341855 -0.153482 2.245129 10 1 0 -2.741171 0.096935 1.403686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505262 0.000000 3 H 1.098956 2.156717 0.000000 4 H 1.097051 2.160530 1.772187 0.000000 5 H 1.097527 2.162954 1.769802 1.776685 0.000000 6 H 2.263219 1.221353 3.192408 2.588320 2.606385 7 H 2.182629 1.094873 2.560432 2.524757 3.094550 8 H 2.183482 1.095568 2.560259 3.093480 2.527983 9 O 3.247837 2.460741 4.280531 3.300500 3.386717 10 H 3.081192 2.744764 4.174918 3.034546 2.982056 6 7 8 9 10 6 H 0.000000 7 H 1.814066 0.000000 8 H 1.836014 1.795698 0.000000 9 O 1.248554 2.909227 3.004509 0.000000 10 H 1.704366 3.388279 3.338833 0.964463 0.000000 Interatomic angles: C2-C1-H3=110.8567 C2-C1-H4=111.2786 H3-C1-H4=107.6085 C2-C1-H5=111.4446 H3-C1-H5=107.3643 H4-C1-H5=108.1097 C1-C2-H6=111.7858 C1-C2-H7=113.2155 H6-C2-H7=102.9728 C1-C2-H8=113.2416 H6-C2-H8=104.6973 H7-C2-H8=110.1272 C1-C2-O9=107.4978 H6-C2-O9= 4.9923 H7-C2-O9=102.9725 H8-C2-O9=109.1817 C2-O9-H10= 96.6333 Symmetry turned off by external request. Stoichiometry C2H7O(2) Framework group C1[X(C2H7O)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 25.6391824 5.2691583 4.6337677 Isotopes: C-12,C-12,H-1,H-1,H-1,H-1,H-1,H-1,O-16,H-1 Standard basis: CC-pVDZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 77 basis functions 148 primitive gaussians 14 alpha electrons 13 beta electrons nuclear repulsion energy 77.5687995117 Hartrees. One-electron integrals computed using PRISM. NBasis= 77 RedAO= T NBF= 77 NBsUse= 77 1.00D-04 NBFU= 77 Initial guess read from the read-write file: of initial guess= 0.7637 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Keep R1 and R2 integrals in memory in canonical form, NReq= 10956618. Integral accuracy reduced to 1.0D-05 until final iterations. Problem detected with inexpensive integrals. Switching to full accuracy and repeating last cycle. SCF Done: E(UB+HF-LYP) = -155.461480122 A.U. after 17 cycles Convg = 0.9760D-08 -V/T = 2.0057 S**2 = 0.7637 Annihilation of the first spin contaminant: S**2 before annihilation 0.7637, after 0.7501 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003533246 -0.000126444 -0.001996865 2 6 0.013860581 0.000975797 -0.002113961 3 1 -0.001804364 -0.000085247 0.000778526 4 1 0.001134369 0.001722271 0.000225565 5 1 0.001147381 -0.001682582 0.000177789 6 1 -0.001229561 -0.000620584 0.000184748 7 1 -0.001931947 0.001190613 0.000294483 8 1 -0.002482365 -0.001226764 0.000500071 9 8 -0.007084134 -0.000388941 0.002615435 10 1 0.001923289 0.000241881 -0.000665792 ------------------------------------------------------------------- Cartesian Forces: Max 0.013860581 RMS 0.003177203 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000815( 1) 3 H 1 -0.001963( 2) 2 -0.000177( 10) 4 H 1 -0.002000( 3) 2 0.001113( 11) 3 -0.000254( 18) 0 5 H 1 -0.001954( 4) 2 0.001196( 12) 3 0.000327( 19) 0 6 H 2 0.001221( 5) 1 -0.000667( 13) 3 0.001282( 20) 0 7 H 2 -0.001661( 6) 1 0.002137( 14) 3 -0.002259( 21) 0 8 H 2 -0.001841( 7) 1 0.002763( 15) 3 0.003153( 22) 0 9 O 2 0.005507( 8) 1 -0.002125( 16) 3 -0.001939( 23) 0 10 H 9 -0.000153( 9) 2 -0.003721( 17) 1 -0.000173( 24) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.005506878 RMS 0.002088414 EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF- EIGENVECTOR FOLLOWING TRANSITION STATE SEARCH Hessian updated using Powell update ITERATION 3 EIGENVECTORS AND EIGENVALUES 1 2 3 4 5 EIGENVALUES -- -0.14142 -0.00028 0.00509 0.02456 0.05473 1 B1 -0.04307 0.00117 0.00002 -0.01240 0.00012 2 B2 0.00868 0.00001 0.00000 -0.00020 -0.00007 3 B3 -0.00110 0.00181 0.00627 -0.00338 -0.01321 4 B4 -0.00114 -0.00062 -0.00624 -0.00338 0.01296 5 B5 0.92643 -0.00420 -0.00006 -0.06035 -0.00279 6 B6 -0.00725 0.00028 0.00021 -0.00043 0.00935 7 B7 -0.00727 0.00020 -0.00020 -0.00043 -0.00994 8 B8 -0.30016 0.01130 0.00030 -0.07597 -0.00398 9 B9 -0.03283 -0.00025 -0.00001 0.00394 0.00001 10 A1 -0.02557 -0.00018 -0.00001 -0.05060 0.00152 11 A2 0.00538 0.00760 -0.02082 0.02731 -0.00438 12 A3 0.00526 -0.00506 0.02089 0.02730 0.00264 13 A4 -0.08473 0.00846 0.00021 0.40159 -0.00691 14 A5 0.06404 0.00260 -0.00892 -0.02982 -0.14042 15 A6 0.06394 -0.00681 0.00881 -0.02982 0.14292 16 A7 0.03433 0.01708 0.00040 0.73555 -0.00497 17 A8 0.10442 -0.03452 -0.00091 0.52447 0.01186 18 D1 -0.00962 -0.00195 -0.07402 -0.01805 0.10830 19 D2 0.00948 0.00061 -0.07396 0.01803 0.10676 20 D3 -0.00086 -0.08385 0.50009 -0.00011 0.19445 21 D4 -0.10014 -0.04185 0.47210 0.05702 -0.47096 22 D5 0.10001 -0.04644 0.47198 -0.05729 -0.46740 23 D6 -0.00227 -0.15454 0.51433 -0.00018 0.67162 24 D7 0.01154 0.98149 0.16636 0.00225 0.08235 6 7 8 9 10 EIGENVALUES -- 0.06804 0.06853 0.10432 0.11896 0.13993 1 B1 0.01465 0.00013 0.00759 -0.03025 0.00001 2 B2 -0.00610 -0.00006 -0.01122 -0.07297 0.00015 3 B3 -0.00345 -0.03650 -0.00936 0.04646 -0.02928 4 B4 -0.00472 0.03642 -0.00938 0.04656 0.02917 5 B5 -0.23567 -0.00224 0.23418 0.01984 -0.00072 6 B6 -0.02368 0.00214 -0.01701 0.01790 0.06443 7 B7 -0.02313 -0.00258 -0.01698 0.01772 -0.06474 8 B8 -0.26121 -0.00243 0.91095 -0.06580 -0.00005 9 B9 -0.00135 -0.00001 0.01776 -0.00029 -0.00001 10 A1 0.13706 0.00130 0.07542 0.65431 -0.00054 11 A2 -0.06951 0.29151 -0.03717 -0.29952 -0.13252 12 A3 -0.06471 -0.29279 -0.03721 -0.29927 0.13317 13 A4 -0.47706 -0.00455 -0.11730 0.14374 -0.00118 14 A5 0.09527 0.13307 0.05985 0.07318 -0.56419 15 A6 0.09168 -0.13129 0.05958 0.07473 0.56514 16 A7 -0.24201 -0.00226 0.01253 0.12197 0.00021 17 A8 0.70478 0.00671 0.26721 -0.15484 0.00067 18 D1 0.05274 0.62070 0.03804 0.39114 0.17414 19 D2 -0.06847 0.61960 -0.03823 -0.39054 0.17523 20 D3 -0.00637 0.00951 -0.00024 0.00108 0.35094 21 D4 -0.13208 0.10422 -0.07159 -0.01867 0.02489 22 D5 0.14262 0.10685 0.07174 0.01821 0.02653 23 D6 -0.01508 0.00238 -0.00035 0.00092 -0.36214 24 D7 0.03407 0.00693 0.00146 -0.00545 -0.01726 11 12 13 14 15 EIGENVALUES -- 0.17640 0.21278 0.23801 0.25144 0.27776 1 B1 0.22048 0.00038 0.54307 0.00001 -0.19999 2 B2 -0.06364 -0.00005 -0.17152 0.00007 -0.03225 3 B3 0.00042 0.00384 -0.13269 0.05565 -0.15683 4 B4 0.00047 -0.00387 -0.13270 -0.05544 -0.15687 5 B5 0.15463 -0.00005 -0.01501 -0.00004 0.00662 6 B6 0.03508 0.10194 -0.04921 -0.00612 0.32789 7 B7 0.03503 -0.10205 -0.04912 0.00594 0.32778 8 B8 0.00651 -0.00004 -0.01508 -0.00001 0.00086 9 B9 -0.00271 -0.00001 0.00038 0.00000 -0.00290 10 A1 0.02739 -0.00005 -0.44583 0.00026 -0.16801 11 A2 -0.06875 0.45464 -0.42474 -0.42937 -0.20106 12 A3 -0.06813 -0.45480 -0.42425 0.42981 -0.20087 13 A4 -0.10122 -0.00049 0.02439 -0.00030 -0.00206 14 A5 -0.41348 0.09831 -0.02229 0.35983 0.41176 15 A6 -0.41210 -0.09894 -0.02259 -0.36026 0.41156 16 A7 -0.16061 0.00008 0.06048 0.00009 -0.04937 17 A8 0.19047 0.00019 -0.05590 0.00006 0.03787 18 D1 0.10501 -0.21182 0.04103 0.14761 -0.06657 19 D2 -0.10456 -0.21179 -0.04085 0.14760 0.06660 20 D3 -0.00064 0.57247 0.00012 0.49001 0.00011 21 D4 0.48802 -0.16063 -0.17927 -0.12926 0.34209 22 D5 -0.48736 -0.16097 0.17920 -0.12929 -0.34214 23 D6 -0.00183 -0.27702 0.00042 -0.21974 -0.00084 24 D7 0.00678 -0.01629 -0.00164 -0.00221 0.00285 16 17 18 19 20 EIGENVALUES -- 0.30075 0.31050 0.31451 0.32559 0.32902 1 B1 0.10914 0.00005 -0.00002 0.11614 0.11301 2 B2 0.70398 0.00029 -0.00015 0.53420 -0.11794 3 B3 -0.31979 0.68524 -0.15829 0.53630 -0.09154 4 B4 -0.31939 -0.68508 0.15830 0.53669 -0.09164 5 B5 0.01073 0.00001 -0.00001 -0.00056 -0.00200 6 B6 -0.06031 -0.15401 -0.67939 0.17377 0.59108 7 B7 -0.06020 0.15397 0.67940 0.17379 0.59112 8 B8 -0.00579 0.00000 0.00000 0.01457 0.00700 9 B9 0.00304 0.00000 0.00000 0.00412 0.00165 10 A1 0.30970 0.00005 -0.00001 -0.16448 0.15429 11 A2 -0.14665 0.05332 0.04832 -0.13338 0.08313 12 A3 -0.14659 -0.05353 -0.04828 -0.13337 0.08313 13 A4 0.00172 0.00000 -0.00005 -0.00863 0.01269 14 A5 -0.06779 -0.05654 -0.03079 0.02372 -0.22018 15 A6 -0.06783 0.05656 0.03083 0.02370 -0.22016 16 A7 0.02539 0.00000 0.00002 0.00444 0.00973 17 A8 -0.01826 0.00000 0.00000 0.01577 0.00936 18 D1 -0.25664 0.02788 -0.01918 0.01861 -0.05919 19 D2 0.25663 0.02809 -0.01918 -0.01863 0.05920 20 D3 0.00003 -0.00088 0.11810 0.00000 0.00001 21 D4 0.00063 -0.00118 -0.02640 -0.00565 -0.24058 22 D5 -0.00065 -0.00123 -0.02646 0.00565 0.24058 23 D6 0.00031 -0.00228 -0.06385 0.00000 0.00013 24 D7 -0.00118 -0.00234 -0.00225 0.00000 -0.00048 21 22 23 24 EIGENVALUES -- 0.33635 0.38816 0.54786 0.61971 1 B1 0.07977 0.74874 -0.04014 0.08067 2 B2 -0.40605 0.00645 -0.00674 0.01003 3 B3 0.23887 0.00753 -0.00277 0.00195 4 B4 0.23898 0.00753 -0.00276 0.00192 5 B5 0.01463 0.01499 0.01075 0.04924 6 B6 -0.06116 0.01549 0.00664 -0.02029 7 B7 -0.06124 0.01551 0.00666 -0.02035 8 B8 -0.00363 -0.01800 -0.02296 -0.01293 9 B9 0.00226 0.01116 0.94305 0.33027 10 A1 0.35500 0.20688 -0.01461 0.02512 11 A2 -0.18635 0.31162 -0.00889 0.01858 12 A3 -0.18628 0.31161 -0.00886 0.01846 13 A4 -0.00324 -0.05979 -0.24853 0.70212 14 A5 0.01010 0.28376 -0.01816 0.04785 15 A6 0.01007 0.28376 -0.01817 0.04787 16 A7 0.01663 0.07636 0.19050 -0.55572 17 A8 -0.00383 -0.04733 -0.09284 0.26108 18 D1 -0.50374 0.03302 0.00318 -0.00632 19 D2 0.50374 -0.03298 -0.00314 0.00618 20 D3 0.00003 0.00010 0.00017 -0.00063 21 D4 0.04118 0.11445 0.01604 -0.04882 22 D5 -0.04119 -0.11447 -0.01609 0.04898 23 D6 0.00039 0.00076 0.00093 -0.00312 24 D7 -0.00150 -0.00299 -0.00380 0.01300 HESSIAN DOES NOT HAVE THE DESIRED LOCAL STRUCTURE TAKING P-RFO STEP SEARCHING FOR LAMDA THAT MAXIMIZES ALONG THE LOWEST MODE VALUE TAKEN LAMDA= 0.00000003 SEARCHING FOR LAMDA THAT MINIMIZES ALONG ALL OTHER MODES VALUE TAKEN LAMDA= -0.00142505 STEP TAKEN. STEPSIZE IS 0.212392 CURRENT PARAMETER VALUES (INTERNAL COORDINATES) I X GRADIENT DISPLACEMENT NEWX 1 2.844532 -0.000815 0.002037 2.846569 2 2.076726 0.001963 -0.005414 2.071311 3 2.073126 0.002000 -0.005753 2.067373 4 2.074025 0.001954 -0.006120 2.067905 5 2.308022 -0.001221 0.025854 2.333876 6 2.069010 0.001661 -0.005241 2.063769 7 2.070324 0.001841 -0.006534 2.063789 8 4.650126 -0.005507 0.066871 4.716997 9 1.822570 0.000153 -0.000242 1.822328 10 1.934815 0.000177 0.002461 1.937277 11 1.942177 -0.001113 0.001187 1.943365 12 1.945075 -0.001196 0.000929 1.946005 13 1.951031 0.000667 -0.057868 1.893163 14 1.975983 -0.002137 0.015063 1.991047 15 1.976438 -0.002763 0.016629 1.993067 16 1.876190 0.002125 -0.117046 1.759144 17 1.686568 0.003721 -0.113260 1.573309 18 2.089539 0.000254 -0.002842 2.086697 19 -2.086079 -0.000327 -0.000143 -2.086222 20 3.159646 -0.001282 -0.000722 3.158924 21 -1.103272 0.002259 -0.012471 -1.115743 22 1.100684 -0.003153 0.032556 1.133240 23 3.207038 0.001939 -0.032922 3.174116 24 -0.292236 0.000173 0.084262 -0.207973 ITEM VALUE THRESHOLD CONVERGED? MAXIMUM FORCE 0.005507 0.000450 NO RMS FORCE 0.002088 0.000300 NO MAXIMUM DISPLACEMENT 0.117046 0.001800 NO RMS DISPLACEMENT 0.043354 0.001200 NO PREDICTED CHANGE IN ENERGY -0.000713 EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF- ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.506339( 1) 3 3 H 1 1.096091( 2) 2 110.998( 10) 4 4 H 1 1.094007( 3) 2 111.347( 11) 3 119.559( 18) 0 5 5 H 1 1.094288( 4) 2 111.498( 12) 3 -119.532( 19) 0 6 6 H 2 1.235034( 5) 1 108.470( 13) 3 180.993( 20) 0 7 7 H 2 1.092100( 6) 1 114.079( 14) 3 -63.927( 21) 0 8 8 H 2 1.092110( 7) 1 114.194( 15) 3 64.930( 22) 0 9 9 O 2 2.496128( 8) 1 100.792( 16) 3 181.863( 23) 0 10 10 H 9 0.964334( 9) 2 90.144( 17) 1 -11.916( 24) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.506339 3 1 0 1.023304 0.000000 -0.392764 4 1 0 -0.502668 -0.886335 -0.398228 5 1 0 -0.501857 0.885884 -0.401020 6 1 0 -1.171240 -0.020301 1.897614 7 1 0 0.438223 -0.895608 1.951904 8 1 0 0.422109 0.902330 1.953922 9 8 0 -2.450687 -0.079732 1.973704 10 1 0 -2.636114 0.113453 1.047293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506339 0.000000 3 H 1.096091 2.157254 0.000000 4 H 1.094007 2.160010 1.764713 0.000000 5 H 1.094288 2.162098 1.763795 1.772221 0.000000 6 H 2.230057 1.235034 3.172107 2.543205 2.559875 7 H 2.191822 1.092100 2.577189 2.531498 3.097372 8 H 2.193214 1.092110 2.585067 3.096311 2.529769 9 O 3.147655 2.496128 4.204182 3.173555 3.220197 10 H 2.838801 2.678188 3.934206 2.764181 2.692455 6 7 8 9 10 6 H 0.000000 7 H 1.832888 0.000000 8 H 1.842058 1.798011 0.000000 9 O 1.283085 3.001988 3.036081 0.000000 10 H 1.699056 3.359773 3.285883 0.964334 0.000000 Interatomic angles: C2-C1-H3=110.9978 C2-C1-H4=111.3466 H3-C1-H4=107.3691 C2-C1-H5=111.4979 H3-C1-H5=107.2681 H4-C1-H5=108.1653 C1-C2-H6=108.4703 C1-C2-H7=114.0786 H6-C2-H7=103.7569 C1-C2-H8=114.1943 H6-C2-H8=104.4943 H7-C2-H8=110.81 C1-C2-O9=100.7915 H6-C2-O9= 7.7247 H7-C2-O9=106.9404 H8-C2-O9=109.2158 C2-O9-H10= 90.144 Symmetry turned off by external request. Stoichiometry C2H7O(2) Framework group C1[X(C2H7O)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 23.6196680 5.5475476 4.7676096 Isotopes: C-12,C-12,H-1,H-1,H-1,H-1,H-1,H-1,O-16,H-1 Standard basis: CC-pVDZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 77 basis functions 148 primitive gaussians 14 alpha electrons 13 beta electrons nuclear repulsion energy 77.8349662394 Hartrees. One-electron integrals computed using PRISM. NBasis= 77 RedAO= T NBF= 77 NBsUse= 77 1.00D-04 NBFU= 77 Initial guess read from the read-write file: of initial guess= 0.7644 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Keep R1 and R2 integrals in memory in canonical form, NReq= 10956618. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB+HF-LYP) = -155.462025576 A.U. after 17 cycles Convg = 0.4154D-08 -V/T = 2.0058 S**2 = 0.7646 Annihilation of the first spin contaminant: S**2 before annihilation 0.7646, after 0.7501 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001296905 -0.000318037 -0.000389330 2 6 -0.003598819 0.000276678 0.000461691 3 1 0.000020325 0.000083356 -0.000277531 4 1 -0.000019084 -0.000046837 0.000063279 5 1 0.000069496 0.000203251 -0.000092762 6 1 0.004920046 -0.000492820 -0.000520396 7 1 -0.000509893 -0.000005763 0.000050943 8 1 -0.000456393 0.000087824 0.000125743 9 8 -0.001322916 0.000166801 0.000410188 10 1 -0.000399667 0.000045546 0.000168177 ------------------------------------------------------------------- Cartesian Forces: Max 0.004920046 RMS 0.001192656 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000696( 1) 3 H 1 0.000118( 2) 2 0.000522( 10) 4 H 1 0.000024( 3) 2 -0.000160( 11) 3 -0.000013( 18) 0 5 H 1 0.000167( 4) 2 0.000070( 12) 3 0.000309( 19) 0 6 H 2 -0.004823( 5) 1 0.002479( 13) 3 0.001280( 20) 0 7 H 2 -0.000179( 6) 1 0.000280( 14) 3 -0.000868( 21) 0 8 H 2 -0.000052( 7) 1 0.000333( 15) 3 0.000848( 22) 0 9 O 2 0.001793( 8) 1 0.001919( 16) 3 -0.001113( 23) 0 10 H 9 -0.000076( 9) 2 0.000770( 17) 1 -0.000138( 24) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.004822672 RMS 0.001329423 EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF- EIGENVECTOR FOLLOWING TRANSITION STATE SEARCH Hessian updated using Powell update ITERATION 4 EIGENVECTORS AND EIGENVALUES 1 2 3 4 5 EIGENVALUES -- -0.14425 -0.00145 0.00508 0.04317 0.05417 1 B1 -0.04383 -0.00181 -0.00016 -0.00941 0.00232 2 B2 0.00945 0.00121 0.00007 -0.00379 -0.00018 3 B3 -0.00005 0.00142 0.00621 -0.00513 -0.01217 4 B4 0.00006 -0.00048 -0.00621 -0.00704 0.01323 5 B5 0.90562 0.04673 0.00304 -0.14607 -0.01719 6 B6 -0.00573 -0.00153 0.00010 0.00374 0.00911 7 B7 -0.00534 -0.00203 -0.00034 0.00469 -0.00948 8 B8 -0.33085 0.00316 0.00007 -0.04228 -0.02497 9 B9 -0.03227 -0.00234 -0.00012 0.00947 -0.00040 10 A1 -0.02842 -0.00176 -0.00003 -0.07493 0.01060 11 A2 0.00628 0.00820 -0.02093 0.03564 -0.00942 12 A3 0.00631 -0.00297 0.02104 0.04030 -0.00201 13 A4 -0.05069 0.04638 0.00174 0.40792 -0.05952 14 A5 0.05606 0.01066 -0.00840 -0.06468 -0.13568 15 A6 0.05604 0.00312 0.00955 -0.05896 0.14228 16 A7 0.10253 0.09010 0.00324 0.71559 -0.07792 17 A8 0.16888 0.01156 0.00141 0.49106 -0.00562 18 D1 -0.00848 -0.00428 -0.07403 -0.03119 0.10934 19 D2 0.00991 0.00301 -0.07376 0.01700 0.09929 20 D3 0.00013 -0.06634 0.50200 -0.01347 0.18846 21 D4 -0.09306 -0.03932 0.47247 0.07382 -0.47267 22 D5 0.08149 -0.01580 0.47431 -0.14516 -0.46041 23 D6 0.01882 -0.16552 0.51562 0.09012 0.66699 24 D7 -0.05169 0.97650 0.14785 -0.06868 0.11168 6 7 8 9 10 EIGENVALUES -- 0.06779 0.06855 0.10263 0.11922 0.13963 1 B1 0.01516 0.00223 0.00394 -0.03040 -0.00391 2 B2 -0.00649 -0.00116 -0.01123 -0.07370 0.00008 3 B3 0.00277 -0.03678 -0.01012 0.04633 -0.02971 4 B4 -0.01148 0.03488 -0.00784 0.04595 0.02883 5 B5 -0.25629 -0.04297 0.23918 0.00620 -0.01596 6 B6 -0.02306 -0.00137 -0.01767 0.01785 0.06346 7 B7 -0.01977 -0.00571 -0.02179 0.01863 -0.06586 8 B8 -0.27329 -0.04177 0.89311 -0.08895 -0.03745 9 B9 -0.00040 0.00016 0.01659 -0.00018 -0.00049 10 A1 0.12633 0.01886 0.09083 0.65162 0.00044 11 A2 -0.10695 0.27941 -0.04787 -0.29700 -0.13147 12 A3 -0.01750 -0.29794 -0.03907 -0.29911 0.13310 13 A4 -0.45462 -0.06640 -0.11519 0.15475 0.01492 14 A5 0.07397 0.14453 0.05941 0.07285 -0.55725 15 A6 0.08812 -0.11971 0.09485 0.06659 0.57134 16 A7 -0.21569 -0.02140 0.02821 0.14171 0.02805 17 A8 0.70932 0.12502 0.28596 -0.13819 0.01513 18 D1 -0.04989 0.61991 0.04825 0.39016 0.17398 19 D2 -0.16441 0.60264 -0.03908 -0.39100 0.17567 20 D3 -0.02634 0.00606 0.02368 -0.00387 0.35406 21 D4 -0.10752 0.08884 -0.10745 -0.01187 0.01375 22 D5 0.12871 0.12421 0.08439 0.01072 0.03000 23 D6 -0.03700 0.00044 0.00058 0.00778 -0.35562 24 D7 0.03616 0.00842 -0.01628 -0.01332 -0.03178 11 12 13 14 15 EIGENVALUES -- 0.17448 0.21269 0.23790 0.25141 0.27771 1 B1 0.21539 0.00577 0.54529 -0.00277 -0.19933 2 B2 -0.06048 -0.00286 -0.17288 -0.00127 -0.02977 3 B3 0.00182 0.00261 -0.13287 0.05536 -0.15517 4 B4 0.00312 -0.00529 -0.13352 -0.05575 -0.15556 5 B5 0.16633 -0.00217 -0.01560 -0.00299 0.00826 6 B6 0.03775 0.10112 -0.05091 -0.00742 0.32907 7 B7 0.03630 -0.10236 -0.04910 0.00521 0.32828 8 B8 0.05073 -0.01058 -0.02182 -0.00882 0.00673 9 B9 -0.00184 -0.00015 0.00020 -0.00007 -0.00281 10 A1 0.02990 -0.00120 -0.44498 0.00438 -0.16940 11 A2 -0.07392 0.45213 -0.42934 -0.42590 -0.20313 12 A3 -0.06106 -0.45643 -0.41865 0.43440 -0.20210 13 A4 -0.12023 0.00455 0.02731 0.00496 -0.00552 14 A5 -0.42403 0.09338 -0.02354 0.35674 0.41376 15 A6 -0.39330 -0.10709 -0.03006 -0.36404 0.41283 16 A7 -0.19708 0.01052 0.06654 0.01075 -0.05631 17 A8 0.15835 0.01331 -0.04782 0.01218 0.03006 18 D1 0.10919 -0.20965 0.04389 0.14906 -0.06727 19 D2 -0.09891 -0.21374 -0.03989 0.14685 0.06743 20 D3 -0.00540 0.57286 0.00096 0.48896 0.00166 21 D4 0.49416 -0.15521 -0.17655 -0.12465 0.33894 22 D5 -0.47631 -0.16951 0.17407 -0.13572 -0.33817 23 D6 -0.01647 -0.27324 0.00283 -0.21574 -0.00394 24 D7 0.03069 -0.02376 -0.00643 -0.00951 0.00776 16 17 18 19 20 EIGENVALUES -- 0.30078 0.31050 0.31452 0.32567 0.32908 1 B1 0.10878 0.00018 0.00084 0.11197 0.11652 2 B2 0.70248 0.00070 0.00318 0.54323 -0.09794 3 B3 -0.32108 0.68607 0.16271 0.53427 -0.07673 4 B4 -0.32159 -0.68421 -0.15404 0.53861 -0.07573 5 B5 0.00938 0.00021 0.00079 -0.00409 -0.00398 6 B6 -0.06130 -0.15366 0.68161 0.14913 0.59491 7 B7 -0.06249 0.15448 -0.67717 0.15850 0.59743 8 B8 -0.00764 0.00052 0.00215 0.01490 0.00579 9 B9 0.00309 0.00001 0.00004 0.00458 0.00195 10 A1 0.31011 -0.00026 -0.00135 -0.17115 0.14781 11 A2 -0.14623 0.05317 -0.04930 -0.13579 0.07953 12 A3 -0.14569 -0.05370 0.04727 -0.13485 0.07987 13 A4 0.00331 -0.00035 -0.00137 -0.00732 0.01426 14 A5 -0.06798 -0.05649 0.03094 0.02998 -0.21983 15 A6 -0.06854 0.05665 -0.03058 0.02869 -0.22031 16 A7 0.02872 -0.00071 -0.00283 0.00829 0.01388 17 A8 -0.01551 -0.00068 -0.00273 0.01641 0.01284 18 D1 -0.25595 0.02788 0.01909 0.02407 -0.05602 19 D2 0.25625 0.02806 0.01921 -0.02370 0.05624 20 D3 0.00050 -0.00086 -0.11798 0.00417 0.00121 21 D4 0.00091 -0.00146 0.02514 -0.00216 -0.24134 22 D5 -0.00161 -0.00083 0.02822 0.00055 0.24038 23 D6 0.00083 -0.00250 0.06295 -0.00228 0.00024 24 D7 -0.00305 -0.00187 0.00412 -0.00087 -0.00253 21 22 23 24 EIGENVALUES -- 0.33637 0.38808 0.54785 0.61972 1 B1 0.08161 0.74873 -0.03997 0.08053 2 B2 -0.40182 0.00734 -0.00708 0.01038 3 B3 0.24251 0.00842 -0.00310 0.00230 4 B4 0.24291 0.00823 -0.00311 0.00229 5 B5 0.01353 0.01510 0.01146 0.04834 6 B6 -0.05718 0.01634 0.00637 -0.02000 7 B7 -0.05663 0.01603 0.00634 -0.02001 8 B8 -0.00513 -0.02050 -0.02117 -0.01505 9 B9 0.00237 0.01090 0.94304 0.33028 10 A1 0.35478 0.20652 -0.01454 0.02506 11 A2 -0.18703 0.31167 -0.00873 0.01842 12 A3 -0.18683 0.31146 -0.00870 0.01832 13 A4 -0.00187 -0.05841 -0.24995 0.70383 14 A5 0.00891 0.28319 -0.01765 0.04728 15 A6 0.00867 0.28329 -0.01759 0.04722 16 A7 0.01970 0.07854 0.18771 -0.55229 17 A8 -0.00107 -0.04407 -0.09565 0.26447 18 D1 -0.50382 0.03331 0.00312 -0.00625 19 D2 0.50394 -0.03332 -0.00315 0.00619 20 D3 0.00036 -0.00074 0.00021 -0.00064 21 D4 0.04020 0.11579 0.01566 -0.04838 22 D5 -0.04080 -0.11619 -0.01521 0.04794 23 D6 0.00093 0.00226 0.00009 -0.00213 24 D7 -0.00324 -0.00508 -0.00187 0.01064 HESSIAN DOES NOT HAVE THE DESIRED LOCAL STRUCTURE TAKING P-RFO STEP SEARCHING FOR LAMDA THAT MAXIMIZES ALONG THE LOWEST MODE VALUE TAKEN LAMDA= 0.00014824 SEARCHING FOR LAMDA THAT MINIMIZES ALONG ALL OTHER MODES VALUE TAKEN LAMDA= -0.00145033 CALCULATED STEP TOO LARGE. STEP SCALED BY 0.016268 STEP TAKEN. STEPSIZE IS 0.300000 CURRENT PARAMETER VALUES (INTERNAL COORDINATES) I X GRADIENT DISPLACEMENT NEWX 1 2.846569 -0.000696 -0.000571 2.845998 2 2.071311 -0.000118 0.000373 2.071685 3 2.067373 -0.000024 0.000423 2.067796 4 2.067905 -0.000167 -0.000143 2.067763 5 2.333876 0.004823 0.014322 2.348198 6 2.063769 0.000179 -0.000469 2.063300 7 2.063789 0.000052 -0.000623 2.063167 8 4.716997 -0.001793 0.000804 4.717801 9 1.822328 0.000076 -0.000713 1.821614 10 1.937277 -0.000522 -0.000562 1.936715 11 1.943365 0.000160 0.002476 1.945840 12 1.946005 -0.000070 -0.000866 1.945139 13 1.893163 -0.002479 0.014386 1.907550 14 1.991047 -0.000280 0.003233 1.994280 15 1.993067 -0.000333 0.000987 1.994054 16 1.759144 -0.001919 0.027935 1.787078 17 1.573309 -0.000770 0.004104 1.577413 18 2.086697 0.000013 -0.001298 2.085399 19 -2.086222 -0.000309 0.000936 -2.085286 20 3.158924 -0.001280 -0.019811 3.139113 21 -1.115743 0.000868 -0.011794 -1.127537 22 1.133240 -0.000848 -0.004614 1.128626 23 3.174116 0.001113 -0.049735 3.124381 24 -0.207973 0.000138 0.292815 0.084842 ITEM VALUE THRESHOLD CONVERGED? MAXIMUM FORCE 0.004823 0.000450 NO RMS FORCE 0.001329 0.000300 NO MAXIMUM DISPLACEMENT 0.292815 0.001800 NO RMS DISPLACEMENT 0.061237 0.001200 NO PREDICTED CHANGE IN ENERGY -0.003690 EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF- ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.506037( 1) 3 3 H 1 1.096288( 2) 2 110.966( 10) 4 4 H 1 1.094231( 3) 2 111.488( 11) 3 119.485( 18) 0 5 5 H 1 1.094213( 4) 2 111.448( 12) 3 -119.478( 19) 0 6 6 H 2 1.242613( 5) 1 109.295( 13) 3 179.858( 20) 0 7 7 H 2 1.091851( 6) 1 114.264( 14) 3 -64.603( 21) 0 8 8 H 2 1.091781( 7) 1 114.251( 15) 3 64.666( 22) 0 9 9 O 2 2.496553( 8) 1 102.392( 16) 3 179.014( 23) 0 10 10 H 9 0.963957( 9) 2 90.379( 17) 1 4.861( 24) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.506037 3 1 0 1.023709 0.000000 -0.392260 4 1 0 -0.501133 -0.886307 -0.400831 5 1 0 -0.501163 0.886594 -0.400111 6 1 0 -1.172815 0.002909 1.916627 7 1 0 0.426913 -0.899204 1.954721 8 1 0 0.425950 0.899701 1.954468 9 8 0 -2.438027 0.041966 2.041797 10 1 0 -2.651748 -0.036051 1.105074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506037 0.000000 3 H 1.096288 2.156737 0.000000 4 H 1.094231 2.161672 1.763734 0.000000 5 H 1.094213 2.161160 1.763901 1.772901 0.000000 6 H 2.246990 1.242613 3.186799 2.571474 2.568908 7 H 2.193572 1.091851 2.583225 2.531810 3.097682 8 H 2.193363 1.091781 2.583391 3.097861 2.530563 9 O 3.180357 2.496553 4.232022 3.252643 3.229203 10 H 2.873022 2.682133 3.968916 2.759680 2.782421 6 7 8 9 10 6 H 0.000000 7 H 1.836950 0.000000 8 H 1.833498 1.798905 0.000000 9 O 1.271989 3.016830 2.990936 0.000000 10 H 1.687418 3.308336 3.327059 0.963957 0.000000 Interatomic angles: C2-C1-H3=110.9656 C2-C1-H4=111.4884 H3-C1-H4=107.2528 C2-C1-H5=111.4483 H3-C1-H5=107.2688 H4-C1-H5=108.2153 C1-C2-H6=109.2945 C1-C2-H7=114.2638 H6-C2-H7=103.6022 C1-C2-H8=114.2509 H6-C2-H8=103.3314 H7-C2-H8=110.9367 C1-C2-O9=102.392 H6-C2-O9= 6.95 H7-C2-O9=107.908 H8-C2-O9=106.2006 C2-O9-H10= 90.3791 Symmetry turned off by external request. Stoichiometry C2H7O(2) Framework group C1[X(C2H7O)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 24.0568377 5.4566764 4.7150826 Isotopes: C-12,C-12,H-1,H-1,H-1,H-1,H-1,H-1,O-16,H-1 Standard basis: CC-pVDZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 77 basis functions 148 primitive gaussians 14 alpha electrons 13 beta electrons nuclear repulsion energy 77.7040813355 Hartrees. One-electron integrals computed using PRISM. NBasis= 77 RedAO= T NBF= 77 NBsUse= 77 1.00D-04 NBFU= 77 Initial guess read from the read-write file: of initial guess= 0.7646 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Keep R1 and R2 integrals in memory in canonical form, NReq= 10956618. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB+HF-LYP) = -155.462035842 A.U. after 19 cycles Convg = 0.3207D-08 -V/T = 2.0058 S**2 = 0.7649 Annihilation of the first spin contaminant: S**2 before annihilation 0.7649, after 0.7501 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000406159 0.000203302 -0.000064819 2 6 -0.002269441 -0.000245772 0.000649571 3 1 0.000031240 -0.000042280 -0.000017970 4 1 0.000005497 -0.000093551 -0.000052787 5 1 -0.000055339 -0.000029672 0.000073367 6 1 0.002340399 0.000521345 -0.000610449 7 1 -0.000171507 -0.000147029 0.000070559 8 1 -0.000198183 0.000081479 0.000021906 9 8 0.000707504 -0.000245963 -0.000076189 10 1 -0.000796328 -0.000001859 0.000006810 ------------------------------------------------------------------- Cartesian Forces: Max 0.002340399 RMS 0.000665647 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000062( 1) 3 H 1 0.000036( 2) 2 0.000012( 10) 4 H 1 0.000093( 3) 2 0.000042( 11) 3 -0.000098( 18) 0 5 H 1 -0.000026( 4) 2 -0.000142( 12) 3 -0.000121( 19) 0 6 H 2 -0.002409( 5) 1 0.000462( 13) 3 -0.001168( 20) 0 7 H 2 0.000083( 6) 1 0.000082( 14) 3 -0.000410( 21) 0 8 H 2 -0.000001( 7) 1 0.000051( 15) 3 0.000403( 22) 0 9 O 2 0.000068( 8) 1 0.001007( 16) 3 0.001032( 23) 0 10 H 9 0.000170( 9) 2 0.001417( 17) 1 0.000003( 24) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.002409425 RMS 0.000704501 EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF- EIGENVECTOR FOLLOWING TRANSITION STATE SEARCH Hessian updated using Powell update ITERATION 5 EIGENVECTORS AND EIGENVALUES 1 2 3 4 5 EIGENVALUES -- -0.14487 -0.00057 0.00509 0.04344 0.05441 1 B1 -0.04400 0.00013 -0.00015 -0.00925 0.00230 2 B2 0.00946 -0.00029 0.00006 -0.00385 0.00000 3 B3 0.00008 0.00216 0.00629 -0.00515 -0.01231 4 B4 -0.00007 -0.00209 -0.00630 -0.00713 0.01387 5 B5 0.90656 -0.01782 0.00244 -0.14967 -0.00883 6 B6 -0.00573 -0.00063 0.00007 0.00367 0.00949 7 B7 -0.00537 0.00052 -0.00032 0.00455 -0.00953 8 B8 -0.33075 -0.00818 -0.00036 -0.04737 -0.01699 9 B9 -0.03226 0.00080 -0.00010 0.00951 -0.00064 10 A1 -0.02866 0.00058 0.00002 -0.07441 0.01120 11 A2 0.00688 0.00721 -0.02070 0.03543 -0.00938 12 A3 0.00601 -0.00780 0.02075 0.03987 -0.00256 13 A4 -0.04900 -0.01947 0.00069 0.40219 -0.06120 14 A5 0.05656 0.00923 -0.00803 -0.06608 -0.13642 15 A6 0.05577 -0.00631 0.00936 -0.05690 0.14422 16 A7 0.10674 0.00249 0.00293 0.71379 -0.09274 17 A8 0.16961 0.00273 0.00144 0.49833 -0.02989 18 D1 -0.00884 -0.00329 -0.07420 -0.03051 0.11242 19 D2 0.00981 -0.00364 -0.07397 0.01708 0.10237 20 D3 -0.00552 -0.11592 0.49797 -0.01793 0.19710 21 D4 -0.09526 -0.06929 0.47002 0.06021 -0.47100 22 D5 0.07975 -0.06032 0.47231 -0.15735 -0.45650 23 D6 0.00986 -0.12288 0.51153 0.09751 0.67211 24 D7 0.01063 0.98080 0.18514 0.00665 0.04803 6 7 8 9 10 EIGENVALUES -- 0.06805 0.06855 0.10270 0.11925 0.13990 1 B1 0.01534 0.00202 0.00398 -0.03035 -0.00360 2 B2 -0.00652 -0.00107 -0.01110 -0.07378 -0.00057 3 B3 0.00190 -0.03680 -0.01007 0.04646 -0.02944 4 B4 -0.01042 0.03500 -0.00812 0.04578 0.02893 5 B5 -0.25515 -0.03963 0.24033 0.00751 -0.01300 6 B6 -0.02288 -0.00107 -0.01779 0.01762 0.06378 7 B7 -0.02045 -0.00542 -0.02140 0.01897 -0.06540 8 B8 -0.27073 -0.03825 0.89453 -0.08596 -0.03332 9 B9 -0.00051 0.00017 0.01664 -0.00010 -0.00035 10 A1 0.12911 0.01707 0.08838 0.65152 0.00284 11 A2 -0.10521 0.28089 -0.04602 -0.29634 -0.13270 12 A3 -0.02187 -0.29767 -0.03868 -0.29972 0.13188 13 A4 -0.46165 -0.06011 -0.11259 0.15580 0.01831 14 A5 0.07300 0.14364 0.06063 0.07486 -0.55929 15 A6 0.09258 -0.12110 0.09154 0.06384 0.56996 16 A7 -0.22736 -0.01810 0.03151 0.14355 0.03327 17 A8 0.70550 0.11577 0.28516 -0.13779 0.01563 18 D1 -0.03782 0.62037 0.04658 0.38960 0.17633 19 D2 -0.15460 0.60471 -0.03836 -0.39175 0.17391 20 D3 -0.01464 0.00597 0.01892 -0.00745 0.34740 21 D4 -0.11492 0.09059 -0.10571 -0.01121 0.01703 22 D5 0.12636 0.12263 0.08352 0.01024 0.02774 23 D6 -0.01971 0.00030 -0.00256 0.00688 -0.36208 24 D7 -0.02229 0.01009 0.00830 0.00130 0.01072 11 12 13 14 15 EIGENVALUES -- 0.17459 0.21284 0.23790 0.25156 0.27772 1 B1 0.21599 0.00395 0.54509 -0.00254 -0.19924 2 B2 -0.06040 -0.00264 -0.17290 -0.00192 -0.02958 3 B3 0.00189 0.00261 -0.13298 0.05511 -0.15538 4 B4 0.00295 -0.00508 -0.13346 -0.05648 -0.15539 5 B5 0.16541 -0.00180 -0.01550 -0.00246 0.00812 6 B6 0.03746 0.10168 -0.05062 -0.00619 0.32884 7 B7 0.03633 -0.10270 -0.04930 0.00454 0.32858 8 B8 0.04944 -0.00973 -0.02166 -0.00823 0.00660 9 B9 -0.00192 -0.00007 0.00022 0.00001 -0.00283 10 A1 0.02949 -0.00087 -0.44507 0.00280 -0.16918 11 A2 -0.07267 0.45425 -0.42780 -0.42536 -0.20272 12 A3 -0.06225 -0.45740 -0.42023 0.43153 -0.20247 13 A4 -0.12214 0.00663 0.02768 0.00677 -0.00592 14 A5 -0.42073 0.09250 -0.02418 0.35767 0.41316 15 A6 -0.39702 -0.10285 -0.02889 -0.36242 0.41315 16 A7 -0.20028 0.01410 0.06720 0.01400 -0.05707 17 A8 0.15830 0.01293 -0.04787 0.01204 0.03006 18 D1 0.10754 -0.20995 0.04335 0.14870 -0.06755 19 D2 -0.09989 -0.21376 -0.04044 0.14613 0.06739 20 D3 -0.00204 0.56956 0.00018 0.48955 0.00100 21 D4 0.49332 -0.15625 -0.17666 -0.12636 0.33951 22 D5 -0.47676 -0.16808 0.17426 -0.13595 -0.33799 23 D6 -0.01175 -0.27753 0.00203 -0.22141 -0.00237 24 D7 0.00626 0.00121 -0.00146 0.01444 0.00201 16 17 18 19 20 EIGENVALUES -- 0.30078 0.31050 0.31453 0.32567 0.32908 1 B1 0.10876 0.00018 0.00090 0.11194 0.11649 2 B2 0.70251 0.00055 0.00277 0.54331 -0.09775 3 B3 -0.32086 0.68601 0.16346 0.53421 -0.07678 4 B4 -0.32184 -0.68400 -0.15424 0.53862 -0.07569 5 B5 0.00947 0.00017 0.00062 -0.00407 -0.00395 6 B6 -0.06108 -0.15412 0.68169 0.14895 0.59481 7 B7 -0.06297 0.15507 -0.67673 0.15851 0.59754 8 B8 -0.00757 0.00049 0.00203 0.01492 0.00581 9 B9 0.00311 0.00000 0.00001 0.00458 0.00195 10 A1 0.31007 -0.00028 -0.00136 -0.17119 0.14772 11 A2 -0.14630 0.05324 -0.04915 -0.13579 0.07953 12 A3 -0.14555 -0.05376 0.04714 -0.13485 0.07989 13 A4 0.00354 -0.00045 -0.00176 -0.00727 0.01434 14 A5 -0.06789 -0.05654 0.03078 0.03002 -0.21981 15 A6 -0.06873 0.05674 -0.03032 0.02869 -0.22035 16 A7 0.02916 -0.00091 -0.00359 0.00840 0.01404 17 A8 -0.01552 -0.00068 -0.00272 0.01641 0.01285 18 D1 -0.25582 0.02786 0.01900 0.02412 -0.05591 19 D2 0.25624 0.02802 0.01922 -0.02375 0.05614 20 D3 0.00060 -0.00081 -0.11813 0.00420 0.00125 21 D4 0.00057 -0.00135 0.02563 -0.00221 -0.24146 22 D5 -0.00158 -0.00084 0.02824 0.00052 0.24039 23 D6 0.00004 -0.00220 0.06431 -0.00248 -0.00005 24 D7 0.00040 -0.00338 -0.00185 -0.00005 -0.00128 21 22 23 24 EIGENVALUES -- 0.33638 0.38808 0.54786 0.61973 1 B1 0.08158 0.74874 -0.03999 0.08055 2 B2 -0.40171 0.00735 -0.00708 0.01039 3 B3 0.24244 0.00842 -0.00311 0.00231 4 B4 0.24300 0.00828 -0.00311 0.00229 5 B5 0.01363 0.01523 0.01133 0.04847 6 B6 -0.05727 0.01627 0.00639 -0.02002 7 B7 -0.05635 0.01606 0.00634 -0.02001 8 B8 -0.00507 -0.02043 -0.02122 -0.01501 9 B9 0.00238 0.01093 0.94308 0.33018 10 A1 0.35480 0.20657 -0.01455 0.02507 11 A2 -0.18708 0.31164 -0.00875 0.01845 12 A3 -0.18684 0.31144 -0.00870 0.01832 13 A4 -0.00166 -0.05818 -0.25008 0.70405 14 A5 0.00890 0.28325 -0.01771 0.04733 15 A6 0.00854 0.28327 -0.01760 0.04724 16 A7 0.02013 0.07905 0.18725 -0.55194 17 A8 -0.00106 -0.04406 -0.09565 0.26450 18 D1 -0.50384 0.03325 0.00314 -0.00626 19 D2 0.50400 -0.03323 -0.00318 0.00622 20 D3 0.00042 -0.00080 0.00036 -0.00080 21 D4 0.03988 0.11554 0.01583 -0.04854 22 D5 -0.04076 -0.11622 -0.01516 0.04790 23 D6 0.00017 0.00140 0.00078 -0.00277 24 D7 0.00018 -0.00093 -0.00553 0.01405 HESSIAN DOES NOT HAVE THE DESIRED LOCAL STRUCTURE TAKING P-RFO STEP SEARCHING FOR LAMDA THAT MAXIMIZES ALONG THE LOWEST MODE VALUE TAKEN LAMDA= 0.00002226 SEARCHING FOR LAMDA THAT MINIMIZES ALONG ALL OTHER MODES VALUE TAKEN LAMDA= -0.00057801 CALCULATED STEP TOO LARGE. STEP SCALED BY 0.039154 STEP TAKEN. STEPSIZE IS 0.300000 CURRENT PARAMETER VALUES (INTERNAL COORDINATES) I X GRADIENT DISPLACEMENT NEWX 1 2.845998 -0.000062 -0.000001 2.845998 2 2.071685 -0.000036 -0.000084 2.071601 3 2.067796 -0.000093 0.000647 2.068443 4 2.067763 0.000026 -0.000642 2.067121 5 2.348198 0.002409 -0.005398 2.342800 6 2.063300 -0.000083 -0.000206 2.063094 7 2.063167 0.000001 0.000151 2.063318 8 4.717801 -0.000068 -0.002928 4.714872 9 1.821614 -0.000170 0.000248 1.821862 10 1.936715 -0.000012 0.000121 1.936836 11 1.945840 -0.000042 0.002195 1.948035 12 1.945139 0.000142 -0.002337 1.942802 13 1.907550 -0.000462 -0.005476 1.902074 14 1.994280 -0.000082 0.002835 1.997115 15 1.994054 -0.000051 -0.001885 1.992169 16 1.787078 -0.001007 0.001906 1.788985 17 1.577413 -0.001417 0.002253 1.579666 18 2.085399 0.000098 -0.001013 2.084386 19 -2.085286 0.000121 -0.001097 -2.086383 20 3.139113 0.001168 -0.035150 3.103962 21 -1.127537 0.000410 -0.021130 -1.148667 22 1.128626 -0.000403 -0.018319 1.110308 23 3.124381 -0.001032 -0.036559 3.087822 24 0.084842 -0.000003 0.294184 0.379026 ITEM VALUE THRESHOLD CONVERGED? MAXIMUM FORCE 0.002409 0.000450 NO RMS FORCE 0.000705 0.000300 NO MAXIMUM DISPLACEMENT 0.294184 0.001800 NO RMS DISPLACEMENT 0.061237 0.001200 NO PREDICTED CHANGE IN ENERGY -0.000619 EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF- ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.506037( 1) 3 3 H 1 1.096244( 2) 2 110.973( 10) 4 4 H 1 1.094573( 3) 2 111.614( 11) 3 119.427( 18) 0 5 5 H 1 1.093873( 4) 2 111.314( 12) 3 -119.541( 19) 0 6 6 H 2 1.239756( 5) 1 108.981( 13) 3 177.844( 20) 0 7 7 H 2 1.091742( 6) 1 114.426( 14) 3 -65.814( 21) 0 8 8 H 2 1.091861( 7) 1 114.143( 15) 3 63.616( 22) 0 9 9 O 2 2.495003( 8) 1 102.501( 16) 3 176.919( 23) 0 10 10 H 9 0.964088( 9) 2 90.508( 17) 1 21.717( 24) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.506037 3 1 0 1.023620 0.000000 -0.392368 4 1 0 -0.499958 -0.886323 -0.403192 5 1 0 -0.502440 0.886579 -0.397606 6 1 0 -1.171518 0.044105 1.909270 7 1 0 0.407256 -0.906768 1.957496 8 1 0 0.442766 0.892569 1.952623 9 8 0 -2.432329 0.130914 2.046109 10 1 0 -2.653425 -0.214416 1.173567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506037 0.000000 3 H 1.096244 2.156790 0.000000 4 H 1.094573 2.163488 1.762662 0.000000 5 H 1.093873 2.159242 1.764911 1.772913 0.000000 6 H 2.240471 1.239756 3.180898 2.581505 2.545409 7 H 2.195422 1.091742 2.593067 2.529091 3.096796 8 H 2.192135 1.091861 2.575472 3.098879 2.533185 9 O 3.181183 2.495003 4.231654 3.281449 3.204255 10 H 2.909278 2.682755 4.002348 2.752281 2.882276 6 7 8 9 10 6 H 0.000000 7 H 1.843641 0.000000 8 H 1.824194 1.799694 0.000000 9 O 1.271183 3.024546 2.975740 0.000000 10 H 1.674557 3.234449 3.379163 0.964088 0.000000 Interatomic angles: C2-C1-H3=110.9725 C2-C1-H4=111.6142 H3-C1-H4=107.1371 C2-C1-H5=111.3144 H3-C1-H5=107.3852 H4-C1-H5=108.2161 C1-C2-H6=108.9808 C1-C2-H7=114.4263 H6-C2-H7=104.3326 C1-C2-H8=114.1429 H6-C2-H8=102.7725 H7-C2-H8=111.012 C1-C2-O9=102.5013 H6-C2-O9= 6.5403 H7-C2-O9=108.5258 H8-C2-O9=105.3016 C2-O9-H10= 90.5082 Symmetry turned off by external request. Stoichiometry C2H7O(2) Framework group C1[X(C2H7O)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 24.1080693 5.4453624 4.7180973 Isotopes: C-12,C-12,H-1,H-1,H-1,H-1,H-1,H-1,O-16,H-1 Standard basis: CC-pVDZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 77 basis functions 148 primitive gaussians 14 alpha electrons 13 beta electrons nuclear repulsion energy 77.7061173478 Hartrees. One-electron integrals computed using PRISM. NBasis= 77 RedAO= T NBF= 77 NBsUse= 77 1.00D-04 NBFU= 77 Initial guess read from the read-write file: of initial guess= 0.7649 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Keep R1 and R2 integrals in memory in canonical form, NReq= 10956618. Integral accuracy reduced to 1.0D-05 until final iterations. Problem detected with inexpensive integrals. Switching to full accuracy and repeating last cycle. SCF Done: E(UB+HF-LYP) = -155.462061274 A.U. after 18 cycles Convg = 0.5547D-08 -V/T = 2.0058 S**2 = 0.7648 Annihilation of the first spin contaminant: S**2 before annihilation 0.7648, after 0.7501 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000508199 0.000231311 -0.000139576 2 6 -0.001860311 -0.000200958 -0.000092112 3 1 0.000120948 -0.000058719 -0.000021879 4 1 -0.000038607 0.000023837 -0.000001138 5 1 -0.000105800 -0.000092188 0.000084042 6 1 0.002457000 0.001046651 0.000742375 7 1 -0.000151527 -0.000129995 0.000179756 8 1 -0.000120582 -0.000057123 0.000064563 9 8 0.000842642 -0.000700036 -0.000908821 10 1 -0.001651962 -0.000062780 0.000092790 ------------------------------------------------------------------- Cartesian Forces: Max 0.002457000 RMS 0.000740122 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000079( 1) 3 H 1 0.000121( 2) 2 -0.000047( 10) 4 H 1 -0.000001( 3) 2 0.000004( 11) 3 0.000087( 18) 0 5 H 1 -0.000057( 4) 2 -0.000141( 12) 3 -0.000265( 19) 0 6 H 2 -0.002043( 5) 1 0.003486( 13) 3 -0.002522( 20) 0 7 H 2 0.000126( 6) 1 0.000289( 14) 3 -0.000360( 21) 0 8 H 2 -0.000069( 7) 1 0.000210( 15) 3 0.000156( 22) 0 9 O 2 0.000572( 8) 1 -0.001789( 16) 3 0.002655( 23) 0 10 H 9 0.000317( 9) 2 0.002960( 17) 1 0.000077( 24) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.003485571 RMS 0.001331538 EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF- EIGENVECTOR FOLLOWING TRANSITION STATE SEARCH Hessian updated using Powell update ITERATION 6 EIGENVECTORS AND EIGENVALUES 1 2 3 4 5 EIGENVALUES -- -0.14487 -0.00072 0.00510 0.04344 0.05459 1 B1 -0.04400 -0.00060 -0.00012 -0.00925 0.00229 2 B2 0.00946 -0.00002 0.00006 -0.00385 0.00001 3 B3 0.00007 0.00090 0.00627 -0.00514 -0.01237 4 B4 -0.00006 -0.00251 -0.00620 -0.00712 0.01404 5 B5 0.90659 -0.01337 0.00297 -0.14946 -0.00849 6 B6 -0.00573 -0.00066 0.00009 0.00367 0.00964 7 B7 -0.00538 0.00149 -0.00038 0.00455 -0.00967 8 B8 -0.33074 0.00489 -0.00060 -0.04742 -0.01818 9 B9 -0.03226 0.00099 -0.00014 0.00950 -0.00069 10 A1 -0.02866 0.00050 0.00000 -0.07445 0.01084 11 A2 0.00686 0.00516 -0.02091 0.03536 -0.00959 12 A3 0.00602 -0.00775 0.02107 0.04000 -0.00185 13 A4 -0.04897 -0.00682 0.00096 0.40250 -0.05943 14 A5 0.05655 0.00947 -0.00839 -0.06601 -0.13785 15 A6 0.05578 -0.00574 0.00958 -0.05703 0.14500 16 A7 0.10673 -0.01140 0.00339 0.71407 -0.09024 17 A8 0.16960 0.02595 0.00035 0.49811 -0.03137 18 D1 -0.00883 -0.00022 -0.07428 -0.03072 0.11238 19 D2 0.00981 -0.00566 -0.07383 0.01696 0.10297 20 D3 -0.00532 -0.11175 0.50276 -0.01644 0.20567 21 D4 -0.09514 -0.06934 0.47325 0.06220 -0.46645 22 D5 0.07985 -0.06826 0.47553 -0.15544 -0.45262 23 D6 0.01007 -0.04478 0.51343 0.09752 0.67685 24 D7 0.00892 0.98729 0.14634 -0.00715 -0.00784 6 7 8 9 10 EIGENVALUES -- 0.06805 0.06855 0.10273 0.11925 0.14000 1 B1 0.01534 0.00203 0.00397 -0.03035 -0.00352 2 B2 -0.00651 -0.00107 -0.01111 -0.07378 -0.00061 3 B3 0.00189 -0.03680 -0.01013 0.04647 -0.02940 4 B4 -0.01039 0.03500 -0.00802 0.04577 0.02889 5 B5 -0.25510 -0.03967 0.24042 0.00746 -0.01346 6 B6 -0.02285 -0.00107 -0.01770 0.01761 0.06383 7 B7 -0.02048 -0.00543 -0.02157 0.01900 -0.06521 8 B8 -0.27089 -0.03832 0.89440 -0.08610 -0.03457 9 B9 -0.00052 0.00017 0.01663 -0.00010 -0.00037 10 A1 0.12911 0.01710 0.08853 0.65151 0.00285 11 A2 -0.10532 0.28086 -0.04629 -0.29630 -0.13287 12 A3 -0.02175 -0.29767 -0.03849 -0.29974 0.13189 13 A4 -0.46160 -0.06019 -0.11260 0.15582 0.01848 14 A5 0.07269 0.14362 0.05966 0.07498 -0.55959 15 A6 0.09287 -0.12106 0.09268 0.06367 0.56939 16 A7 -0.22737 -0.01815 0.03182 0.14351 0.03266 17 A8 0.70531 0.11589 0.28492 -0.13782 0.01577 18 D1 -0.03780 0.62038 0.04698 0.38955 0.17648 19 D2 -0.15455 0.60469 -0.03798 -0.39179 0.17364 20 D3 -0.01347 0.00610 0.02232 -0.00776 0.34269 21 D4 -0.11496 0.09057 -0.10536 -0.01122 0.01676 22 D5 0.12630 0.12266 0.08420 0.01016 0.02603 23 D6 -0.01833 0.00044 -0.00056 0.00678 -0.36533 24 D7 -0.02890 0.00937 -0.00850 0.00262 0.03695 11 12 13 14 15 EIGENVALUES -- 0.17461 0.21291 0.23790 0.25161 0.27772 1 B1 0.21609 0.00336 0.54505 -0.00250 -0.19922 2 B2 -0.06042 -0.00250 -0.17290 -0.00203 -0.02955 3 B3 0.00193 0.00254 -0.13302 0.05495 -0.15542 4 B4 0.00292 -0.00502 -0.13344 -0.05669 -0.15534 5 B5 0.16562 -0.00232 -0.01555 -0.00276 0.00823 6 B6 0.03741 0.10194 -0.05053 -0.00574 0.32873 7 B7 0.03631 -0.10280 -0.04935 0.00438 0.32876 8 B8 0.04977 -0.01022 -0.02172 -0.00854 0.00672 9 B9 -0.00191 -0.00008 0.00022 0.00000 -0.00282 10 A1 0.02951 -0.00086 -0.44510 0.00231 -0.16907 11 A2 -0.07231 0.45503 -0.42736 -0.42505 -0.20258 12 A3 -0.06264 -0.45783 -0.42070 0.43050 -0.20257 13 A4 -0.12227 0.00695 0.02773 0.00701 -0.00603 14 A5 -0.42005 0.09220 -0.02431 0.35811 0.41286 15 A6 -0.39782 -0.10137 -0.02861 -0.36200 0.41334 16 A7 -0.20013 0.01394 0.06716 0.01386 -0.05700 17 A8 0.15822 0.01304 -0.04785 0.01219 0.02998 18 D1 0.10723 -0.21013 0.04318 0.14846 -0.06764 19 D2 -0.10016 -0.21385 -0.04061 0.14580 0.06742 20 D3 -0.00043 0.56665 -0.00015 0.48879 0.00109 21 D4 0.49353 -0.15740 -0.17680 -0.12740 0.34003 22 D5 -0.47648 -0.16863 0.17415 -0.13686 -0.33762 23 D6 -0.01042 -0.28007 0.00169 -0.22365 -0.00141 24 D7 -0.00298 0.02010 0.00095 0.02739 -0.00309 16 17 18 19 20 EIGENVALUES -- 0.30078 0.31050 0.31453 0.32567 0.32908 1 B1 0.10877 0.00019 0.00091 0.11194 0.11648 2 B2 0.70253 0.00059 0.00263 0.54332 -0.09763 3 B3 -0.32085 0.68604 0.16336 0.53421 -0.07682 4 B4 -0.32183 -0.68405 -0.15404 0.53862 -0.07574 5 B5 0.00945 0.00016 0.00070 -0.00407 -0.00399 6 B6 -0.06104 -0.15401 0.68184 0.14893 0.59472 7 B7 -0.06309 0.15491 -0.67660 0.15851 0.59762 8 B8 -0.00760 0.00048 0.00210 0.01491 0.00578 9 B9 0.00311 0.00000 0.00002 0.00458 0.00195 10 A1 0.31006 -0.00029 -0.00133 -0.17120 0.14764 11 A2 -0.14629 0.05324 -0.04917 -0.13579 0.07958 12 A3 -0.14553 -0.05374 0.04715 -0.13485 0.07991 13 A4 0.00357 -0.00043 -0.00184 -0.00727 0.01439 14 A5 -0.06788 -0.05653 0.03074 0.03002 -0.21981 15 A6 -0.06879 0.05671 -0.03023 0.02869 -0.22039 16 A7 0.02915 -0.00092 -0.00354 0.00839 0.01400 17 A8 -0.01550 -0.00067 -0.00277 0.01641 0.01288 18 D1 -0.25580 0.02787 0.01894 0.02412 -0.05581 19 D2 0.25621 0.02802 0.01929 -0.02375 0.05603 20 D3 0.00052 -0.00088 -0.11789 0.00420 0.00116 21 D4 0.00044 -0.00141 0.02597 -0.00221 -0.24163 22 D5 -0.00163 -0.00087 0.02843 0.00051 0.24032 23 D6 -0.00016 -0.00230 0.06489 -0.00249 -0.00032 24 D7 0.00164 -0.00272 -0.00538 0.00003 0.00032 21 22 23 24 EIGENVALUES -- 0.33638 0.38809 0.54790 0.62003 1 B1 0.08160 0.74877 -0.03981 0.08047 2 B2 -0.40170 0.00734 -0.00708 0.01041 3 B3 0.24243 0.00844 -0.00307 0.00224 4 B4 0.24298 0.00829 -0.00312 0.00233 5 B5 0.01357 0.01518 0.01125 0.04887 6 B6 -0.05726 0.01624 0.00633 -0.01997 7 B7 -0.05616 0.01608 0.00632 -0.02004 8 B8 -0.00512 -0.02048 -0.02135 -0.01467 9 B9 0.00238 0.01092 0.94356 0.32882 10 A1 0.35484 0.20660 -0.01448 0.02502 11 A2 -0.18706 0.31166 -0.00865 0.01826 12 A3 -0.18685 0.31142 -0.00872 0.01847 13 A4 -0.00158 -0.05808 -0.24914 0.70458 14 A5 0.00886 0.28328 -0.01755 0.04711 15 A6 0.00842 0.28323 -0.01758 0.04739 16 A7 0.02008 0.07898 0.18648 -0.55225 17 A8 -0.00101 -0.04400 -0.09521 0.26445 18 D1 -0.50387 0.03321 0.00309 -0.00614 19 D2 0.50400 -0.03321 -0.00318 0.00626 20 D3 0.00022 -0.00105 -0.00045 0.00156 21 D4 0.03955 0.11529 0.01517 -0.04691 22 D5 -0.04085 -0.11636 -0.01554 0.04920 23 D6 -0.00028 0.00099 -0.00028 0.00020 24 D7 0.00298 0.00185 0.00217 -0.00780 HESSIAN DOES NOT HAVE THE DESIRED LOCAL STRUCTURE TAKING P-RFO STEP SEARCHING FOR LAMDA THAT MAXIMIZES ALONG THE LOWEST MODE VALUE TAKEN LAMDA= 0.00002240 SEARCHING FOR LAMDA THAT MINIMIZES ALONG ALL OTHER MODES VALUE TAKEN LAMDA= -0.00091650 CALCULATED STEP TOO LARGE. STEP SCALED BY 0.161530 STEP TAKEN. STEPSIZE IS 0.300000 CURRENT PARAMETER VALUES (INTERNAL COORDINATES) I X GRADIENT DISPLACEMENT NEWX 1 2.845998 -0.000079 -0.000373 2.845624 2 2.071601 -0.000121 0.000024 2.071625 3 2.068443 0.000001 0.000208 2.068652 4 2.067121 0.000057 -0.000830 2.066290 5 2.342800 0.002043 -0.003987 2.338813 6 2.063094 -0.000126 -0.000267 2.062827 7 2.063318 0.000069 0.000479 2.063798 8 4.714872 -0.000572 0.000217 4.715089 9 1.821862 -0.000317 0.000333 1.822195 10 1.936836 0.000047 -0.000062 1.936774 11 1.948035 -0.000004 0.001575 1.949611 12 1.942802 0.000141 -0.002320 1.940482 13 1.902074 -0.003486 0.000001 1.902075 14 1.997115 -0.000289 0.003116 2.000231 15 1.992169 -0.000210 -0.001670 1.990499 16 1.788985 0.001789 0.000466 1.789451 17 1.579666 -0.002960 0.014531 1.594197 18 2.084386 -0.000087 0.000009 2.084395 19 -2.086383 0.000265 -0.001793 -2.088176 20 3.103962 0.002522 -0.034954 3.069008 21 -1.148667 0.000360 -0.022280 -1.170947 22 1.110308 -0.000156 -0.021856 1.088452 23 3.087822 -0.002655 -0.008683 3.079139 24 0.379026 -0.000077 0.295764 0.674791 ITEM VALUE THRESHOLD CONVERGED? MAXIMUM FORCE 0.003486 0.000450 NO RMS FORCE 0.001332 0.000300 NO MAXIMUM DISPLACEMENT 0.295764 0.001800 NO RMS DISPLACEMENT 0.061237 0.001200 NO PREDICTED CHANGE IN ENERGY -0.000300 EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF- ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.505840( 1) 3 3 H 1 1.096257( 2