Entering Link 1 = C:\G09W\l1.exe PID= 4588. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 15-Mar-2013 ****************************************** %chk=H:\3rdyearlab\mod_3\diels\ts_opt_ckaye_endo.chk -------------------------------------------- # opt=(calcall,ts,cartesian,noeigentest) am1 -------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=10,26=1,38=1/1,3; 2/12=2,17=6,18=5,29=2,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 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; 7/7=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=10/3(3); 2/29=1/2; 7/7=1,8=1,9=1,25=1,44=-1/16; 99/12=1/99; 2/29=1/2; 3/5=2,16=1,25=1,41=700000,71=2,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 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; 7/7=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=10/3(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 7/7=1,8=1,9=1,25=1,44=-1/16; 99/12=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.97087 -0.7613 1.44151 C -1.31375 -1.40049 0.18961 C -1.3138 1.40049 0.18946 C -0.97093 0.76143 1.44143 H -1.84315 -1.15005 2.02647 H -0.03935 -1.15028 1.92953 H -1.84328 1.15017 2.02631 H -0.03948 1.15054 1.92946 C -2.33154 -0.76185 -0.6388 C -2.33155 0.76173 -0.63891 H -1.30798 2.52204 0.19189 H -1.30789 -2.52204 0.19216 C 0.3956 0.65978 -0.9807 C 0.39561 -0.65985 -0.98066 C 1.47147 1.14255 -0.20042 C 1.47149 -1.14254 -0.20034 O 2.01357 2.20898 0.03879 O 2.01365 -2.20894 0.03888 O 2.21367 0.00002 0.11421 H 0.34662 1.06597 -2.02514 H 0.34661 -1.06613 -2.02506 H -3.03511 1.32907 -1.21164 H -3.03514 -1.32928 -1.2114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. No Z-matrix variables, so optimization will use Cartesian coordinates. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 79 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 C 0 -0.970868 -0.761296 1.441508 2 2 C 0 -1.313751 -1.400493 0.189614 3 3 C 0 -1.313800 1.400487 0.189465 4 4 C 0 -0.970933 0.761429 1.441431 5 5 H 0 -1.843151 -1.150052 2.026472 6 6 H 0 -0.039350 -1.150276 1.929526 7 7 H 0 -1.843284 1.150168 2.026306 8 8 H 0 -0.039477 1.150540 1.929461 9 9 C 0 -2.331541 -0.761852 -0.638797 10 10 C 0 -2.331548 0.761728 -0.638913 11 11 H 0 -1.307978 2.522039 0.191894 12 12 H 0 -1.307893 -2.522044 0.192157 13 13 C 0 0.395603 0.659778 -0.980702 14 14 C 0 0.395609 -0.659850 -0.980656 15 15 C 0 1.471467 1.142545 -0.200416 16 16 C 0 1.471494 -1.142537 -0.200344 17 17 O 0 2.013572 2.208979 0.038787 18 18 O 0 2.013646 -2.208942 0.038882 19 19 O 0 2.213669 0.000023 0.114212 20 20 H 0 0.346623 1.065972 -2.025144 21 21 H 0 0.346610 -1.066130 -2.025064 22 22 H 0 -3.035113 1.329074 -1.211640 23 23 H 0 -3.035135 -1.329285 -1.211401 --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.970868 -0.761296 1.441508 2 6 0 -1.313751 -1.400493 0.189614 3 6 0 -1.313800 1.400487 0.189465 4 6 0 -0.970933 0.761429 1.441431 5 1 0 -1.843151 -1.150052 2.026472 6 1 0 -0.039350 -1.150276 1.929526 7 1 0 -1.843284 1.150168 2.026306 8 1 0 -0.039477 1.150540 1.929461 9 6 0 -2.331541 -0.761852 -0.638797 10 6 0 -2.331548 0.761728 -0.638913 11 1 0 -1.307978 2.522039 0.191894 12 1 0 -1.307893 -2.522044 0.192157 13 6 0 0.395603 0.659778 -0.980702 14 6 0 0.395609 -0.659850 -0.980656 15 6 0 1.471467 1.142545 -0.200416 16 6 0 1.471494 -1.142537 -0.200344 17 8 0 2.013572 2.208979 0.038787 18 8 0 2.013646 -2.208942 0.038882 19 8 0 2.213669 0.000023 0.114212 20 1 0 0.346623 1.065972 -2.025144 21 1 0 0.346610 -1.066130 -2.025064 22 1 0 -3.035113 1.329074 -1.211640 23 1 0 -3.035135 -1.329285 -1.211401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.446852 0.000000 3 C 2.521611 2.800980 0.000000 4 C 1.522725 2.521602 1.446849 0.000000 5 H 1.119907 1.927960 3.187485 2.181008 0.000000 6 H 1.121246 2.171175 3.340424 2.181903 1.806404 7 H 2.181008 3.187431 1.927952 1.119908 2.300220 8 H 2.181904 3.340451 2.171166 1.121245 2.924957 9 C 2.485780 1.459460 2.529333 2.915303 2.737313 10 C 2.915340 2.529341 1.459464 2.485781 3.316280 11 H 3.529231 3.922537 1.121570 2.185107 4.139607 12 H 2.185108 1.121569 3.922537 3.529224 2.352355 13 C 3.123107 2.921686 2.200000 2.782891 4.163004 14 C 2.782882 2.200000 2.921687 3.123136 3.780895 15 C 3.505072 3.791650 2.824226 2.967529 4.604533 16 C 2.967517 2.824217 3.791674 3.505134 3.993199 17 O 4.438135 4.911428 3.427502 3.601400 5.487103 18 O 3.601439 3.427519 4.911472 4.438239 4.466167 19 O 3.533072 3.796028 3.796051 3.533121 4.630033 20 H 4.134292 3.707485 2.788081 3.721000 5.110916 21 H 3.720993 2.788081 3.707465 4.134305 4.606196 22 H 3.958528 3.518115 2.220610 3.409083 4.248789 23 H 3.409067 2.220603 3.518107 3.958476 3.454964 6 7 8 9 10 6 H 0.000000 7 H 2.924994 0.000000 8 H 2.300816 1.806405 0.000000 9 C 3.464289 3.316171 3.937861 0.000000 10 C 3.937869 2.737276 3.464291 1.523580 0.000000 11 H 4.256135 2.352372 2.551323 3.538597 2.199234 12 H 2.551353 4.139552 4.256170 2.199231 3.538602 13 C 3.454693 3.780899 2.983151 3.094389 2.750376 14 C 2.983097 4.163008 3.454793 2.750386 3.094360 15 C 3.475090 3.993235 2.611397 4.275720 3.847106 16 C 2.611332 4.604587 3.475242 3.847108 4.275710 17 O 4.367377 4.466168 2.984954 5.307068 4.629674 18 O 2.984979 5.487202 4.367577 4.629684 5.307071 19 O 3.113623 4.630098 3.113758 4.669734 4.669732 20 H 4.549741 4.606195 3.974308 3.526395 3.030974 21 H 3.974270 5.110892 4.549830 3.030976 3.526331 22 H 4.998869 3.454961 4.344217 2.279283 1.070000 23 H 4.344214 4.248640 4.998851 1.070000 2.279279 11 12 13 14 15 11 H 0.000000 12 H 5.044084 0.000000 13 C 2.783018 3.794929 0.000000 14 C 3.794932 2.783016 1.319628 0.000000 15 C 3.127655 4.616078 1.413999 2.239391 0.000000 16 C 4.616106 3.127634 2.239383 1.414002 2.285082 17 O 3.339782 5.782581 2.461139 3.447789 1.219991 18 O 5.782628 3.339783 3.447777 2.461136 3.403482 19 O 4.332274 4.332240 2.222493 2.222501 1.398289 20 H 3.126195 4.530751 1.121718 2.017874 2.144940 21 H 4.530731 3.126202 2.017883 1.121718 3.077806 22 H 2.525088 4.448038 3.503013 3.972282 4.622405 23 H 4.448034 2.525078 3.972349 3.503055 5.238463 16 17 18 19 20 16 C 0.000000 17 O 3.403483 0.000000 18 O 1.219991 4.417921 0.000000 19 O 1.398289 2.219283 2.219282 0.000000 20 H 3.077782 2.888771 4.214763 3.032977 0.000000 21 H 2.144948 4.214805 2.888754 3.033000 2.132102 22 H 5.238424 5.275132 6.290574 5.574403 3.488144 23 H 4.622426 6.290606 5.275149 5.574429 4.223236 21 22 23 21 H 0.000000 22 H 4.223116 0.000000 23 H 3.488194 2.658358 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.093288 -0.761338 1.379092 2 6 0 -1.375802 -1.400502 0.112193 3 6 0 -1.375853 1.400478 0.112116 4 6 0 -1.093354 0.761387 1.379053 5 1 0 -1.992591 -1.150112 1.921587 6 1 0 -0.186217 -1.150329 1.911165 7 1 0 -1.992724 1.150108 1.921476 8 1 0 -0.186348 1.150487 1.911156 9 6 0 -2.352740 -0.761841 -0.764009 10 6 0 -2.352746 0.761739 -0.764084 11 1 0 -1.370158 2.522030 0.114851 12 1 0 -1.370069 -2.522053 0.114983 13 6 0 0.387648 0.659804 -0.974836 14 6 0 0.387656 -0.659824 -0.974826 15 6 0 1.424895 1.142553 -0.143893 16 6 0 1.424926 -1.142530 -0.143882 17 8 0 1.954914 2.208981 0.121034 18 8 0 1.954999 -2.208940 0.121013 19 8 0 2.151176 0.000024 0.205899 20 1 0 0.388758 1.066026 -2.020415 21 1 0 0.388748 -1.066076 -2.020393 22 1 0 -3.028068 1.329099 -1.369843 23 1 0 -3.028093 -1.329260 -1.369677 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2386058 0.8470652 0.6461116 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.1411087989 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Simple Huckel Guess. 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) (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) The electronic state of the initial guess is 1-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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = 0.554077616139E-01 A.U. after 17 cycles Convg = 0.4547D-08 -V/T = 1.0012 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.70D-01 Max=5.45D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.43D-02 Max=4.84D-01 LinEq1: Iter= 2 NonCon= 72 RMS=1.15D-02 Max=1.53D-01 LinEq1: Iter= 3 NonCon= 72 RMS=3.69D-03 Max=5.96D-02 LinEq1: Iter= 4 NonCon= 72 RMS=7.40D-04 Max=6.66D-03 LinEq1: Iter= 5 NonCon= 72 RMS=1.13D-04 Max=1.35D-03 LinEq1: Iter= 6 NonCon= 72 RMS=1.90D-05 Max=2.19D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.95D-06 Max=2.26D-05 LinEq1: Iter= 8 NonCon= 62 RMS=3.73D-07 Max=3.73D-06 LinEq1: Iter= 9 NonCon= 10 RMS=6.60D-08 Max=7.88D-07 LinEq1: Iter= 10 NonCon= 1 RMS=1.24D-08 Max=1.21D-07 LinEq1: Iter= 11 NonCon= 0 RMS=1.67D-09 Max=1.12D-08 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 106.25 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.58931 -1.44396 -1.43911 -1.37372 -1.26027 Alpha occ. eigenvalues -- -1.18571 -1.15470 -0.99055 -0.89140 -0.85343 Alpha occ. eigenvalues -- -0.82037 -0.81870 -0.68244 -0.66007 -0.65489 Alpha occ. eigenvalues -- -0.65317 -0.62642 -0.59715 -0.57789 -0.56611 Alpha occ. eigenvalues -- -0.55378 -0.53607 -0.53381 -0.52164 -0.52161 Alpha occ. eigenvalues -- -0.47807 -0.46465 -0.46228 -0.44925 -0.44204 Alpha occ. eigenvalues -- -0.42993 -0.41957 -0.35618 -0.33676 Alpha virt. eigenvalues -- -0.04117 -0.02191 0.02342 0.05112 0.05323 Alpha virt. eigenvalues -- 0.08269 0.10717 0.10893 0.11041 0.11872 Alpha virt. eigenvalues -- 0.12133 0.12425 0.13402 0.13613 0.14230 Alpha virt. eigenvalues -- 0.14380 0.14507 0.15000 0.15781 0.15914 Alpha virt. eigenvalues -- 0.16072 0.16412 0.17196 0.17238 0.18821 Alpha virt. eigenvalues -- 0.20298 0.23145 0.23555 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.146188 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.064057 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.064053 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.146190 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.907444 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.884315 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.907445 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.884314 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.154665 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.154665 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.860426 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.860427 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.220564 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.220560 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.661208 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.661210 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.261170 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.261170 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.293077 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.840617 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.840616 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.852808 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.852810 Mulliken atomic charges: 1 1 C -0.146188 2 C -0.064057 3 C -0.064053 4 C -0.146190 5 H 0.092556 6 H 0.115685 7 H 0.092555 8 H 0.115686 9 C -0.154665 10 C -0.154665 11 H 0.139574 12 H 0.139573 13 C -0.220564 14 C -0.220560 15 C 0.338792 16 C 0.338790 17 O -0.261170 18 O -0.261170 19 O -0.293077 20 H 0.159383 21 H 0.159384 22 H 0.147192 23 H 0.147190 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.062053 2 C 0.075516 3 C 0.075521 4 C 0.062051 9 C -0.007474 10 C -0.007473 13 C -0.061182 14 C -0.061176 15 C 0.338792 16 C 0.338790 17 O -0.261170 18 O -0.261170 19 O -0.293077 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.079632 2 C -0.108645 3 C -0.108632 4 C -0.079641 5 H 0.042841 6 H 0.069944 7 H 0.042840 8 H 0.069946 9 C -0.151072 10 C -0.151078 11 H 0.098999 12 H 0.098995 13 C -0.125275 14 C -0.125266 15 C 1.154506 16 C 1.154506 17 O -0.721622 18 O -0.721626 19 O -0.832670 20 H 0.084511 21 H 0.084512 22 H 0.151787 23 H 0.151785 Sum of APT charges= 0.00001 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.033153 2 C -0.009650 3 C -0.009634 4 C 0.033145 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000714 10 C 0.000708 11 H 0.000000 12 H 0.000000 13 C -0.040763 14 C -0.040754 15 C 1.154506 16 C 1.154506 17 O -0.721622 18 O -0.721626 19 O -0.832670 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 Sum of APT charges= 0.00001 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.0394 Y= 0.0000 Z= -1.2851 Tot= 6.1747 N-N= 4.681411087989D+02 E-N=-8.383854368803D+02 KE=-4.709593374124D+01 Exact polarizability: 122.248 0.000 126.460 5.917 -0.001 70.047 Approx polarizability: 95.162 0.000 121.017 8.430 -0.001 50.865 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002522458 0.012269490 0.023022231 2 6 -0.045942947 0.016028785 -0.078331724 3 6 -0.045941502 -0.016037545 -0.078336384 4 6 0.002521779 -0.012266452 0.023025866 5 1 -0.003631858 0.003955810 0.021008993 6 1 0.001720159 -0.000235616 -0.004096806 7 1 -0.003632658 -0.003954093 0.021009808 8 1 0.001720987 0.000234916 -0.004096119 9 6 0.054351123 0.095362193 0.046589783 10 6 0.054351891 -0.095354955 0.046612174 11 1 0.008775624 -0.012336986 -0.006322393 12 1 0.008774642 0.012336180 -0.006323522 13 6 -0.070299263 0.130829304 -0.055567609 14 6 -0.070294471 -0.130834155 -0.055552257 15 6 0.053453359 0.034744702 0.021046003 16 6 0.053454716 -0.034742057 0.021042454 17 8 -0.001739258 0.005890537 0.008215760 18 8 -0.001739185 -0.005890875 0.008218173 19 8 0.048262305 0.000001344 0.048666042 20 1 -0.017827000 0.019195258 0.012062705 21 1 -0.017825816 -0.019193683 0.012064974 22 1 -0.005517584 0.004230921 -0.011978634 23 1 -0.005517500 -0.004233024 -0.011979517 ------------------------------------------------------------------- Cartesian Forces: Max 0.130834155 RMS 0.040753622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 1 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.32929 -0.00690 -0.00542 -0.00055 0.00116 Eigenvalues --- 0.00247 0.00366 0.00850 0.00950 0.01040 Eigenvalues --- 0.01347 0.02628 0.03303 0.04056 0.04100 Eigenvalues --- 0.04455 0.04484 0.04675 0.05243 0.05593 Eigenvalues --- 0.05652 0.05959 0.06496 0.06926 0.08259 Eigenvalues --- 0.08698 0.08937 0.09994 0.10877 0.12664 Eigenvalues --- 0.14428 0.15572 0.17656 0.19216 0.20469 Eigenvalues --- 0.21505 0.22848 0.24837 0.24987 0.28502 Eigenvalues --- 0.30407 0.39036 0.41832 0.44255 0.52312 Eigenvalues --- 0.61418 0.63987 0.69072 0.76121 0.76806 Eigenvalues --- 0.81707 0.84359 0.85275 0.93636 0.97098 Eigenvalues --- 1.01377 1.04328 1.06757 1.14314 1.19185 Eigenvalues --- 1.64728 2.35885 2.49766 Eigenvectors required to have negative eigenvalues: X3 X2 X13 X14 Z14 1 0.41403 0.41402 -0.33816 -0.33816 0.28158 Z13 Y10 Y9 Z2 Z3 1 0.28156 -0.21298 0.21296 -0.16292 -0.16290 RFO step: Lambda0=1.015141388D-02 Lambda=-1.25065037D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.276 TrRot= -0.004223 -0.002980 0.004891 0.407221 -0.002401 -0.407911 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.83467 0.00252 0.00000 0.02122 0.01000 -1.82467 Y1 -1.43864 0.01227 0.00000 0.01418 0.00986 -1.42878 Z1 2.72406 0.02302 0.00000 0.00637 0.00590 2.72996 X2 -2.48263 -0.04594 0.00000 -0.01163 -0.01845 -2.50108 Y2 -2.64655 0.01603 0.00000 0.00712 0.00553 -2.64102 Z2 0.35832 -0.07833 0.00000 -0.00254 -0.00566 0.35266 X3 -2.48272 -0.04594 0.00000 -0.00239 -0.00549 -2.48822 Y3 2.64654 -0.01604 0.00000 -0.02411 -0.02567 2.62086 Z3 0.35804 -0.07834 0.00000 -0.04203 -0.04012 0.31792 X4 -1.83480 0.00252 0.00000 0.02725 0.01805 -1.81675 Y4 1.43889 -0.01227 0.00000 0.01232 0.00801 1.44690 Z4 2.72391 0.02303 0.00000 -0.01002 -0.00774 2.71617 X5 -3.48305 -0.00363 0.00000 0.02512 0.01092 -3.47213 Y5 -2.17328 0.00396 0.00000 0.03455 0.03028 -2.14300 Z5 3.82948 0.02101 0.00000 0.03388 0.02910 3.85858 X6 -0.07436 0.00172 0.00000 0.02467 0.01093 -0.06343 Y6 -2.17371 -0.00024 0.00000 0.01293 0.00652 -2.16719 Z6 3.64628 -0.00410 0.00000 -0.00305 -0.00033 3.64594 X7 -3.48330 -0.00363 0.00000 0.04765 0.03647 -3.44684 Y7 2.17350 -0.00395 0.00000 0.02331 0.01904 2.19254 Z7 3.82916 0.02101 0.00000 0.01876 0.01816 3.84732 X8 -0.07460 0.00172 0.00000 0.04260 0.03195 -0.04265 Y8 2.17421 0.00023 0.00000 0.01736 0.01097 2.18518 Z8 3.64615 -0.00410 0.00000 -0.04436 -0.03746 3.60869 X9 -4.40597 0.05435 0.00000 0.02010 0.01751 -4.38847 Y9 -1.43969 0.09536 0.00000 0.01390 0.01507 -1.42462 Z9 -1.20715 0.04659 0.00000 0.02803 0.02190 -1.18525 X10 -4.40599 0.05435 0.00000 0.01641 0.01578 -4.39020 Y10 1.43946 -0.09535 0.00000 -0.05427 -0.05309 1.38637 Z10 -1.20737 0.04661 0.00000 0.01434 0.01088 -1.19649 X11 -2.47172 0.00878 0.00000 0.02072 0.01909 -2.45263 Y11 4.76596 -0.01234 0.00000 -0.02763 -0.02921 4.73675 Z11 0.36263 -0.00632 0.00000 -0.05597 -0.05196 0.31066 X12 -2.47156 0.00877 0.00000 0.03244 0.02414 -2.44742 Y12 -4.76597 0.01234 0.00000 0.01203 0.01038 -4.75559 Z12 0.36312 -0.00632 0.00000 0.00729 0.00228 0.36540 X13 0.74758 -0.07030 0.00000 -0.00971 -0.00889 0.73870 Y13 1.24680 0.13083 0.00000 0.03385 0.03215 1.27895 Z13 -1.85326 -0.05557 0.00000 -0.03850 -0.03076 -1.88401 X14 0.74759 -0.07029 0.00000 0.01983 0.01906 0.76665 Y14 -1.24694 -0.13083 0.00000 0.00008 -0.00156 -1.24850 Z14 -1.85317 -0.05555 0.00000 -0.10569 -0.10029 -1.95346 X15 2.78067 0.05345 0.00000 -0.00972 -0.01171 2.76896 Y15 2.15910 0.03474 0.00000 -0.00338 -0.00795 2.15115 Z15 -0.37873 0.02105 0.00000 0.03370 0.04675 -0.33198 X16 2.78072 0.05345 0.00000 -0.01471 -0.01955 2.76117 Y16 -2.15908 -0.03474 0.00000 -0.00915 -0.01365 -2.17274 Z16 -0.37860 0.02104 0.00000 -0.02220 -0.01327 -0.39187 X17 3.80510 -0.00174 0.00000 -0.00687 -0.00843 3.79667 Y17 4.17437 0.00589 0.00000 -0.00141 -0.00710 4.16727 Z17 0.07330 0.00822 0.00000 0.01801 0.03525 0.10854 X18 3.80524 -0.00174 0.00000 -0.03309 -0.04032 3.76492 Y18 -4.17430 -0.00589 0.00000 -0.01845 -0.02408 -4.19838 Z18 0.07348 0.00822 0.00000 -0.02463 -0.01542 0.05806 X19 4.18323 0.04826 0.00000 -0.07066 -0.07571 4.10752 Y19 0.00004 0.00000 0.00000 -0.01301 -0.01918 -0.01914 Z19 0.21583 0.04867 0.00000 0.14833 0.16227 0.37810 X20 0.65502 -0.01783 0.00000 -0.03278 -0.02713 0.62790 Y20 2.01439 0.01920 0.00000 0.08810 0.08832 2.10272 Z20 -3.82697 0.01206 0.00000 0.00395 0.01222 -3.81474 X21 0.65500 -0.01783 0.00000 -0.00890 -0.00591 0.64909 Y21 -2.01469 -0.01919 0.00000 -0.00373 -0.00344 -2.01813 Z21 -3.82682 0.01206 0.00000 -0.07749 -0.07309 -3.89990 X22 -5.73553 -0.00552 0.00000 -0.00298 -0.00047 -5.73601 Y22 2.51158 0.00423 0.00000 -0.04423 -0.04108 2.47050 Z22 -2.28967 -0.01198 0.00000 0.01327 0.00787 -2.28179 X23 -5.73557 -0.00552 0.00000 0.00912 0.00814 -5.72743 Y23 -2.51198 -0.00423 0.00000 -0.01325 -0.01013 -2.52211 Z23 -2.28922 -0.01198 0.00000 0.03365 0.02352 -2.26570 Item Value Threshold Converged? Maximum Force 0.130834 0.000450 NO RMS Force 0.040754 0.000300 NO Maximum Displacement 0.162270 0.001800 NO RMS Displacement 0.035551 0.001200 NO Predicted change in Energy=-3.048098D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.965574 -0.756079 1.444632 2 6 0 -1.323515 -1.397568 0.186618 3 6 0 -1.316707 1.386902 0.168233 4 6 0 -0.961380 0.765668 1.437338 5 1 0 -1.837372 -1.134026 2.041870 6 1 0 -0.033568 -1.146827 1.929349 7 1 0 -1.823987 1.160243 2.035915 8 1 0 -0.022569 1.156347 1.909637 9 6 0 -2.322276 -0.753877 -0.627207 10 6 0 -2.323196 0.733635 -0.633155 11 1 0 -1.297875 2.506580 0.164395 12 1 0 -1.295120 -2.516549 0.193363 13 6 0 0.390901 0.676793 -0.996977 14 6 0 0.405696 -0.660677 -1.033728 15 6 0 1.465271 1.138339 -0.175678 16 6 0 1.461149 -1.149763 -0.207368 17 8 0 2.009113 2.205223 0.057438 18 8 0 1.992311 -2.221685 0.030724 19 8 0 2.173607 -0.010127 0.200082 20 1 0 0.332269 1.112711 -2.018676 21 1 0 0.343483 -1.067949 -2.063739 22 1 0 -3.035363 1.307334 -1.207474 23 1 0 -3.030825 -1.334643 -1.198955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.456788 0.000000 3 C 2.518899 2.784539 0.000000 4 C 1.521769 2.524882 1.456988 0.000000 5 H 1.122305 1.943055 3.183816 2.177535 0.000000 6 H 1.120835 2.182647 3.341819 2.181867 1.807355 7 H 2.181462 3.195743 1.948574 1.121639 2.294317 8 H 2.182397 3.344210 2.181842 1.121188 2.925202 9 C 2.476522 1.440199 2.495361 2.902309 2.739273 10 C 2.894751 2.492673 1.442915 2.478409 3.298476 11 H 3.520564 3.904296 1.119843 2.182748 4.131584 12 H 2.184841 1.119361 3.903591 3.525876 2.371157 13 C 3.139204 2.939914 2.185840 2.786118 4.180773 14 C 2.834035 2.241077 2.933251 3.163783 3.835977 15 C 3.481843 3.786742 2.814153 2.937574 4.581333 16 C 2.961938 2.823294 3.780506 3.498940 3.992438 17 O 4.420676 4.909501 3.426806 3.577747 5.466626 18 O 3.591131 3.420259 4.898000 4.430252 4.460289 19 O 3.458295 3.762318 3.759653 3.458440 4.554479 20 H 4.143824 3.729135 2.752612 3.706481 5.122812 21 H 3.757600 2.819864 3.710016 4.162013 4.649356 22 H 3.946564 3.491477 2.202880 3.404385 4.237176 23 H 3.404196 2.199700 3.494884 3.955243 3.459411 6 7 8 9 10 6 H 0.000000 7 H 2.922247 0.000000 8 H 2.303284 1.805842 0.000000 9 C 3.453776 3.317282 3.920865 0.000000 10 C 3.917265 2.748661 3.455049 1.487524 0.000000 11 H 4.249813 2.364741 2.548608 3.508077 2.197887 12 H 2.545840 4.146504 4.249135 2.198953 3.507672 13 C 3.474068 3.786540 2.974783 3.089478 2.738964 14 C 3.034653 4.208318 3.485453 2.759670 3.090537 15 C 3.449585 3.963690 2.561744 4.257918 3.837389 16 C 2.607633 4.600061 3.464285 3.827178 4.248500 17 O 4.348888 4.438356 2.942535 5.290173 4.627245 18 O 2.977295 5.479266 4.359032 4.604671 5.272405 19 O 3.025570 4.552011 3.017686 4.631472 4.633433 20 H 4.563579 4.592538 3.944547 3.530856 3.019083 21 H 4.011626 5.144893 4.568282 3.044427 3.521853 22 H 4.987318 3.465348 4.337753 2.256943 1.079886 23 H 4.336486 4.259730 4.991791 1.079920 2.258017 11 12 13 14 15 11 H 0.000000 12 H 5.023213 0.000000 13 C 2.747521 3.802237 0.000000 14 C 3.790669 2.800498 1.338056 0.000000 15 C 3.102049 4.595014 1.428925 2.257301 0.000000 16 C 4.595570 3.102533 2.259473 1.426904 2.288325 17 O 3.322413 5.764682 2.463026 3.460487 1.219979 18 O 5.761917 3.304633 3.467255 2.467215 3.407365 19 O 4.287922 4.279516 2.254517 2.251890 1.400682 20 H 3.060398 4.551158 1.112354 2.029882 2.163560 21 H 4.520608 3.142923 2.045569 1.109353 3.113019 22 H 2.517753 4.428641 3.490154 3.967889 4.620483 23 H 4.429089 2.519548 3.974277 3.505882 5.232362 16 17 18 19 20 16 C 0.000000 17 O 3.409738 0.000000 18 O 1.219770 4.427021 0.000000 19 O 1.404414 2.226024 2.225430 0.000000 20 H 3.110305 2.883685 4.251350 3.094217 0.000000 21 H 2.168406 4.241152 2.904568 3.097293 2.181155 22 H 5.220743 5.277589 6.266148 5.554303 3.469419 23 H 4.603831 6.285710 5.246985 5.549573 4.239326 21 22 23 21 H 0.000000 22 H 4.218028 0.000000 23 H 3.493556 2.641994 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.074361 -0.741288 1.392258 2 6 0 -1.382896 -1.390923 0.125367 3 6 0 -1.369418 1.393333 0.087961 4 6 0 -1.066634 0.780359 1.374584 5 1 0 -1.970228 -1.113422 1.956623 6 1 0 -0.163393 -1.130352 1.916697 7 1 0 -1.951723 1.180721 1.935299 8 1 0 -0.146701 1.172603 1.881470 9 6 0 -2.346818 -0.751107 -0.732341 10 6 0 -2.344327 0.736325 -0.748637 11 1 0 -1.348061 2.512919 0.077117 12 1 0 -1.357180 -2.509879 0.141006 13 6 0 0.382057 0.671906 -1.002807 14 6 0 0.395463 -0.665814 -1.029658 15 6 0 1.423583 1.137212 -0.142260 16 6 0 1.415858 -1.151044 -0.158222 17 8 0 1.959906 2.204695 0.105097 18 8 0 1.934751 -2.222252 0.108429 19 8 0 2.113819 -0.009901 0.269588 20 1 0 0.365403 1.100755 -2.029034 21 1 0 0.373767 -1.080185 -2.058487 22 1 0 -3.031648 1.307299 -1.355047 23 1 0 -3.033088 -1.334556 -1.328032 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2334311 0.8530181 0.6514289 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.3528460473 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = 0.251889942191E-01 A.U. after 15 cycles Convg = 0.6903D-08 -V/T = 1.0005 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.69D-01 Max=5.41D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.40D-02 Max=4.82D-01 LinEq1: Iter= 2 NonCon= 72 RMS=1.11D-02 Max=1.48D-01 LinEq1: Iter= 3 NonCon= 72 RMS=3.59D-03 Max=5.74D-02 LinEq1: Iter= 4 NonCon= 72 RMS=7.11D-04 Max=6.22D-03 LinEq1: Iter= 5 NonCon= 72 RMS=1.08D-04 Max=1.26D-03 LinEq1: Iter= 6 NonCon= 72 RMS=1.94D-05 Max=1.93D-04 LinEq1: Iter= 7 NonCon= 72 RMS=3.44D-06 Max=4.51D-05 LinEq1: Iter= 8 NonCon= 61 RMS=6.23D-07 Max=9.14D-06 LinEq1: Iter= 9 NonCon= 12 RMS=1.26D-07 Max=2.07D-06 LinEq1: Iter= 10 NonCon= 3 RMS=3.12D-08 Max=4.47D-07 LinEq1: Iter= 11 NonCon= 0 RMS=5.49D-09 Max=5.90D-08 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 105.82 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000662070 0.008898918 0.017563861 2 6 -0.033468456 0.012974083 -0.059639526 3 6 -0.033792122 -0.012935543 -0.059484128 4 6 0.000765871 -0.009215722 0.017432464 5 1 -0.002084964 0.003604674 0.018674062 6 1 0.001649432 -0.000490077 -0.004681593 7 1 -0.002175133 -0.003795317 0.018602426 8 1 0.001467056 0.000327971 -0.004528646 9 6 0.040122265 0.072117275 0.034196761 10 6 0.040286151 -0.072017916 0.034406578 11 1 0.007287127 -0.011328272 -0.006714672 12 1 0.007243160 0.011299313 -0.006797805 13 6 -0.051704438 0.098030505 -0.043135063 14 6 -0.051802408 -0.097393411 -0.041270867 15 6 0.042156051 0.024436369 0.015845185 16 6 0.042464481 -0.024071129 0.015487016 17 8 -0.001291211 0.004827962 0.008611925 18 8 -0.001666218 -0.004830409 0.007614936 19 8 0.032360365 -0.001067183 0.039905996 20 1 -0.016862805 0.019458669 0.009060158 21 1 -0.016783092 -0.018929565 0.008016783 22 1 -0.002391757 0.001101141 -0.009536810 23 1 -0.002441427 -0.001002335 -0.009629040 ------------------------------------------------------------------- Cartesian Forces: Max 0.098030505 RMS 0.030789310 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 2 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 Eigenvalues --- -0.29974 -0.00288 -0.00214 0.00024 0.00297 Eigenvalues --- 0.00428 0.00509 0.00901 0.01048 0.01132 Eigenvalues --- 0.01512 0.02522 0.03332 0.04090 0.04120 Eigenvalues --- 0.04544 0.04763 0.04862 0.05353 0.05397 Eigenvalues --- 0.05695 0.06011 0.06518 0.07093 0.08333 Eigenvalues --- 0.08923 0.09078 0.10361 0.10941 0.12765 Eigenvalues --- 0.14709 0.15773 0.17784 0.19398 0.20952 Eigenvalues --- 0.21592 0.23082 0.25238 0.25743 0.28128 Eigenvalues --- 0.30146 0.41425 0.42077 0.44715 0.56330 Eigenvalues --- 0.62329 0.64309 0.69778 0.75822 0.81128 Eigenvalues --- 0.81399 0.83462 0.87078 0.91465 0.96740 Eigenvalues --- 1.02762 1.03396 1.05200 1.11284 1.19780 Eigenvalues --- 1.54501 2.33165 2.47007 Eigenvectors required to have negative eigenvalues: X3 X2 X13 X14 Z13 1 0.42620 0.39491 -0.35931 -0.34560 0.29181 Z14 Z3 Y10 Y9 Z2 1 0.28139 -0.18210 -0.18177 0.17987 -0.16898 RFO step: Lambda0=6.141742971D-03 Lambda=-8.61519223D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.283 TrRot= -0.006390 0.001772 0.006776 2.897066 0.002925 -2.896569 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.82467 0.00066 0.00000 0.03233 0.01894 -1.80573 Y1 -1.42878 0.00890 0.00000 -0.00899 -0.00618 -1.43496 Z1 2.72996 0.01756 0.00000 -0.01150 -0.00880 2.72116 X2 -2.50108 -0.03347 0.00000 0.00685 0.00087 -2.50021 Y2 -2.64102 0.01297 0.00000 0.01614 0.01690 -2.62412 Z2 0.35266 -0.05964 0.00000 -0.03516 -0.03360 0.31905 X3 -2.48822 -0.03379 0.00000 0.00724 -0.00129 -2.48951 Y3 2.62086 -0.01294 0.00000 -0.01279 -0.01204 2.60883 Z3 0.31792 -0.05948 0.00000 -0.01517 -0.01729 0.30063 X4 -1.81675 0.00077 0.00000 0.03808 0.02329 -1.79346 Y4 1.44690 -0.00922 0.00000 -0.01019 -0.00738 1.43952 Z4 2.71617 0.01743 0.00000 -0.00428 -0.00358 2.71260 X5 -3.47213 -0.00208 0.00000 0.05184 0.03551 -3.43661 Y5 -2.14300 0.00360 0.00000 -0.00559 -0.00277 -2.14577 Z5 3.85858 0.01867 0.00000 0.02317 0.02175 3.88033 X6 -0.06343 0.00165 0.00000 0.04619 0.03067 -0.03277 Y6 -2.16719 -0.00049 0.00000 -0.01765 -0.01333 -2.18052 Z6 3.64594 -0.00468 0.00000 -0.04528 -0.03702 3.60892 X7 -3.44684 -0.00218 0.00000 0.06140 0.04293 -3.40391 Y7 2.19254 -0.00380 0.00000 -0.01694 -0.01411 2.17844 Z7 3.84732 0.01860 0.00000 0.03849 0.03410 3.88142 X8 -0.04265 0.00147 0.00000 0.05497 0.03737 -0.00528 Y8 2.18518 0.00033 0.00000 -0.01418 -0.00987 2.17531 Z8 3.60869 -0.00453 0.00000 -0.03475 -0.02950 3.57919 X9 -4.38847 0.04012 0.00000 0.01281 0.01045 -4.37801 Y9 -1.42462 0.07212 0.00000 0.03470 0.03347 -1.39115 Z9 -1.18525 0.03420 0.00000 0.01364 0.00900 -1.17625 X10 -4.39020 0.04029 0.00000 0.01597 0.01225 -4.37795 Y10 1.38637 -0.07202 0.00000 -0.01658 -0.01782 1.36855 Z10 -1.19649 0.03441 0.00000 0.02232 0.01572 -1.18077 X11 -2.45263 0.00729 0.00000 0.04126 0.03171 -2.42091 Y11 4.73675 -0.01133 0.00000 -0.01903 -0.01825 4.71850 Z11 0.31066 -0.00671 0.00000 -0.01831 -0.02172 0.28894 X12 -2.44742 0.00724 0.00000 0.02958 0.02465 -2.42277 Y12 -4.75559 0.01130 0.00000 0.02169 0.02249 -4.73310 Z12 0.36540 -0.00680 0.00000 -0.05158 -0.04830 0.31710 X13 0.73870 -0.05170 0.00000 0.00596 0.00452 0.74322 Y13 1.27895 0.09803 0.00000 0.00848 0.00923 1.28818 Z13 -1.88401 -0.04314 0.00000 -0.08510 -0.07711 -1.96113 X14 0.76665 -0.05180 0.00000 -0.00048 -0.00054 0.76611 Y14 -1.24850 -0.09739 0.00000 -0.02226 -0.02153 -1.27003 Z14 -1.95346 -0.04127 0.00000 -0.05653 -0.04667 -2.00014 X15 2.76896 0.04216 0.00000 -0.02414 -0.03064 2.73832 Y15 2.15115 0.02444 0.00000 0.00612 0.00902 2.16017 Z15 -0.33198 0.01585 0.00000 -0.00686 0.00618 -0.32581 X16 2.76117 0.04246 0.00000 -0.01953 -0.02381 2.73736 Y16 -2.17274 -0.02407 0.00000 0.00451 0.00738 -2.16536 Z16 -0.39187 0.01549 0.00000 0.02242 0.03852 -0.35335 X17 3.79667 -0.00129 0.00000 -0.03810 -0.04687 3.74980 Y17 4.16727 0.00483 0.00000 0.01195 0.01566 4.18293 Z17 0.10854 0.00861 0.00000 -0.00146 0.01301 0.12155 X18 3.76492 -0.00167 0.00000 -0.02790 -0.03248 3.73244 Y18 -4.19838 -0.00483 0.00000 0.00244 0.00614 -4.19224 Z18 0.05806 0.00761 0.00000 0.03234 0.05270 0.11076 X19 4.10752 0.03236 0.00000 -0.09299 -0.10087 4.00665 Y19 -0.01914 -0.00107 0.00000 0.00868 0.01282 -0.00632 Z19 0.37810 0.03991 0.00000 0.14398 0.16215 0.54025 X20 0.62790 -0.01686 0.00000 -0.02431 -0.02079 0.60711 Y20 2.10272 0.01946 0.00000 0.03676 0.03610 2.13882 Z20 -3.81474 0.00906 0.00000 -0.05367 -0.04668 -3.86143 X21 0.64909 -0.01678 0.00000 -0.01728 -0.01151 0.63758 Y21 -2.01813 -0.01893 0.00000 -0.07047 -0.07116 -2.08929 Z21 -3.89990 0.00802 0.00000 -0.02316 -0.01309 -3.91299 X22 -5.73601 -0.00239 0.00000 0.00140 0.00019 -5.73582 Y22 2.47050 0.00110 0.00000 -0.00072 -0.00340 2.46711 Z22 -2.28179 -0.00954 0.00000 0.03267 0.02143 -2.26036 X23 -5.72743 -0.00244 0.00000 -0.00579 -0.00454 -5.73197 Y23 -2.52211 -0.00100 0.00000 0.03129 0.02862 -2.49349 Z23 -2.26570 -0.00963 0.00000 0.01653 0.00882 -2.25688 Item Value Threshold Converged? Maximum Force 0.098031 0.000450 NO RMS Force 0.030789 0.000300 NO Maximum Displacement 0.162150 0.001800 NO RMS Displacement 0.035236 0.001200 NO Predicted change in Energy=-2.145474D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.955551 -0.759349 1.439977 2 6 0 -1.323055 -1.388626 0.168836 3 6 0 -1.317390 1.380531 0.159085 4 6 0 -0.949057 0.761763 1.435444 5 1 0 -1.818578 -1.135492 2.053382 6 1 0 -0.017340 -1.153882 1.909758 7 1 0 -1.801272 1.152779 2.053959 8 1 0 -0.002796 1.151123 1.894028 9 6 0 -2.316745 -0.736164 -0.622447 10 6 0 -2.316713 0.724207 -0.624837 11 1 0 -1.281093 2.496924 0.152900 12 1 0 -1.282075 -2.504649 0.167801 13 6 0 0.393293 0.681677 -1.037784 14 6 0 0.405411 -0.672069 -1.058427 15 6 0 1.449055 1.143112 -0.172409 16 6 0 1.448551 -1.145857 -0.186985 17 8 0 1.984308 2.213512 0.064324 18 8 0 1.975122 -2.218437 0.058611 19 8 0 2.120226 -0.003342 0.285888 20 1 0 0.321267 1.131813 -2.043380 21 1 0 0.337394 -1.105605 -2.070666 22 1 0 -3.035263 1.305537 -1.196132 23 1 0 -3.033227 -1.319499 -1.194288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465213 0.000000 3 C 2.520060 2.769180 0.000000 4 C 1.521133 2.523557 1.465481 0.000000 5 H 1.123639 1.964977 3.189031 2.176577 0.000000 6 H 1.120977 2.188791 3.343387 2.182376 1.807048 7 H 2.179094 3.200175 1.968898 1.123265 2.288336 8 H 2.182615 3.342110 2.188793 1.121299 2.924221 9 C 2.471230 1.428025 2.467772 2.889510 2.750943 10 C 2.883949 2.466037 1.429665 2.473186 3.298405 11 H 3.516512 3.885809 1.117000 2.183106 4.134630 12 H 2.184289 1.116775 3.885350 3.519554 2.391200 13 C 3.167843 2.947530 2.201665 2.815168 4.213048 14 C 2.846376 2.237682 2.943390 3.179598 3.852822 15 C 3.464285 3.769712 2.796332 2.912311 4.563288 16 C 2.928498 2.804878 3.762025 3.466960 3.961500 17 O 4.401488 4.891315 3.406471 3.548546 5.443723 18 O 3.553302 3.402750 4.878864 4.396372 4.420865 19 O 3.371035 3.713340 3.707882 3.365615 4.463180 20 H 4.164197 3.735011 2.756430 3.721945 5.148112 21 H 3.757155 2.802241 3.727059 4.175503 4.653695 22 H 3.941831 3.471788 2.189366 3.401931 4.242438 23 H 3.401449 2.188053 3.473597 3.948532 3.472260 6 7 8 9 10 6 H 0.000000 7 H 2.919570 0.000000 8 H 2.305105 1.805573 0.000000 9 C 3.445839 3.316167 3.904978 0.000000 10 C 3.903653 2.761395 3.446905 1.460373 0.000000 11 H 4.244055 2.385652 2.544946 3.482326 2.195429 12 H 2.541366 4.147762 4.240411 2.196035 3.481991 13 C 3.496555 3.820592 2.995461 3.086597 2.741618 14 C 3.036607 4.229238 3.493945 2.757592 3.089910 15 C 3.429564 3.939724 2.525489 4.232665 3.815911 16 C 2.558365 4.568030 3.422447 3.812470 4.226827 17 O 4.330307 4.406179 2.902597 5.260351 4.603450 18 O 2.920605 5.441293 4.316811 4.591415 5.248439 19 O 2.920597 4.454305 2.902779 4.587898 4.587502 20 H 4.578903 4.614520 3.950768 3.530934 3.022805 21 H 3.996491 5.165919 4.574642 3.046026 3.533117 22 H 4.980276 3.479822 4.332296 2.239180 1.086571 23 H 4.331063 4.263916 4.982488 1.086568 2.239286 11 12 13 14 15 11 H 0.000000 12 H 5.001595 0.000000 13 C 2.741609 3.796441 0.000000 14 C 3.788683 2.776615 1.353957 0.000000 15 C 3.064692 4.569570 1.440982 2.273565 0.000000 16 C 4.564683 3.070587 2.275370 1.439454 2.289015 17 O 3.278873 5.739426 2.468297 3.475638 1.219957 18 O 5.731183 3.271571 3.480650 2.470430 3.410297 19 O 4.223504 4.224469 2.281152 2.279247 1.405298 20 H 3.042159 4.547954 1.104099 2.056989 2.184620 21 H 4.532324 3.096892 2.065029 1.103272 3.145774 22 H 2.513246 4.410385 3.488449 3.970910 4.602553 23 H 4.410213 2.515233 3.971176 3.501693 5.215318 16 17 18 19 20 16 C 0.000000 17 O 3.411092 0.000000 18 O 1.219846 4.431962 0.000000 19 O 1.407159 2.232041 2.231447 0.000000 20 H 3.147181 2.894510 4.286931 3.154412 0.000000 21 H 2.187360 4.276335 2.907640 3.153858 2.237643 22 H 5.208867 5.254452 6.252739 5.521650 3.466166 23 H 4.596863 6.264338 5.240364 5.520985 4.240581 21 22 23 21 H 0.000000 22 H 4.237126 0.000000 23 H 3.489251 2.625038 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.042236 -0.752249 1.390813 2 6 0 -1.375606 -1.382353 0.110703 3 6 0 -1.359761 1.386747 0.096759 4 6 0 -1.030175 0.768821 1.384072 5 1 0 -1.923737 -1.124314 1.979954 6 1 0 -0.119215 -1.149304 1.887771 7 1 0 -1.898269 1.163879 1.977423 8 1 0 -0.095983 1.155606 1.868834 9 6 0 -2.343998 -0.727713 -0.709614 10 6 0 -2.338675 0.732643 -0.714301 11 1 0 -1.319309 2.502993 0.089855 12 1 0 -1.338607 -2.498514 0.112593 13 6 0 0.381832 0.679853 -1.049750 14 6 0 0.389690 -0.673960 -1.067909 15 6 0 1.414141 1.139006 -0.155355 16 6 0 1.405866 -1.149968 -0.166337 17 8 0 1.946255 2.207905 0.094857 18 8 0 1.921383 -2.223987 0.095859 19 8 0 2.067872 -0.009041 0.323694 20 1 0 0.340109 1.128555 -2.057698 21 1 0 0.349004 -1.108948 -2.080992 22 1 0 -3.038565 1.315548 -1.306763 23 1 0 -3.045971 -1.309472 -1.300731 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2286980 0.8627442 0.6591455 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.9171451399 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = 0.390083010052E-02 A.U. after 15 cycles Convg = 0.7300D-08 -V/T = 1.0001 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.68D-01 Max=5.34D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.37D-02 Max=4.68D-01 LinEq1: Iter= 2 NonCon= 72 RMS=1.06D-02 Max=1.41D-01 LinEq1: Iter= 3 NonCon= 72 RMS=3.48D-03 Max=5.63D-02 LinEq1: Iter= 4 NonCon= 72 RMS=6.85D-04 Max=6.00D-03 LinEq1: Iter= 5 NonCon= 72 RMS=1.00D-04 Max=1.22D-03 LinEq1: Iter= 6 NonCon= 72 RMS=1.72D-05 Max=1.88D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.87D-06 Max=3.04D-05 LinEq1: Iter= 8 NonCon= 59 RMS=4.82D-07 Max=7.06D-06 LinEq1: Iter= 9 NonCon= 10 RMS=9.32D-08 Max=1.51D-06 LinEq1: Iter= 10 NonCon= 3 RMS=2.20D-08 Max=3.64D-07 LinEq1: Iter= 11 NonCon= 0 RMS=4.66D-09 Max=4.96D-08 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 105.31 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000411287 0.006510061 0.013193304 2 6 -0.023785723 0.010114423 -0.044668090 3 6 -0.024085488 -0.010096417 -0.044505236 4 6 -0.000396052 -0.006625926 0.013120123 5 1 -0.000938063 0.003222728 0.016127918 6 1 0.001404253 -0.000478677 -0.004760851 7 1 -0.000985433 -0.003395012 0.015995330 8 1 0.001232778 0.000387740 -0.004702029 9 6 0.029297432 0.052886760 0.024645812 10 6 0.029353601 -0.052813333 0.024800794 11 1 0.006165912 -0.009770784 -0.006757888 12 1 0.006221156 0.009801887 -0.006822409 13 6 -0.037120161 0.072159799 -0.031695352 14 6 -0.037657402 -0.072094975 -0.030315108 15 6 0.033044094 0.016527004 0.011726987 16 6 0.033100939 -0.016335470 0.011693476 17 8 -0.001234420 0.003658251 0.007990359 18 8 -0.001349561 -0.003681331 0.007420193 19 8 0.020402063 -0.000249132 0.030505202 20 1 -0.015581523 0.018282831 0.006640232 21 1 -0.015610055 -0.018015656 0.006487140 22 1 -0.000529188 -0.000698352 -0.008051755 23 1 -0.000537872 0.000703581 -0.008068154 ------------------------------------------------------------------- Cartesian Forces: Max 0.072159799 RMS 0.022911800 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 3 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 Eigenvalues --- -0.28378 -0.00088 0.00014 0.00117 0.00386 Eigenvalues --- 0.00620 0.00644 0.00956 0.01174 0.01236 Eigenvalues --- 0.01602 0.02455 0.03358 0.04069 0.04146 Eigenvalues --- 0.04604 0.04937 0.05047 0.05148 0.05469 Eigenvalues --- 0.05699 0.06064 0.06523 0.07210 0.08370 Eigenvalues --- 0.08912 0.09490 0.10651 0.10946 0.12835 Eigenvalues --- 0.14892 0.15857 0.17801 0.19530 0.21294 Eigenvalues --- 0.21589 0.23194 0.25500 0.26200 0.27822 Eigenvalues --- 0.29725 0.40823 0.42839 0.44983 0.58818 Eigenvalues --- 0.62139 0.64278 0.70299 0.75616 0.78344 Eigenvalues --- 0.82494 0.87636 0.87847 0.91253 0.96696 Eigenvalues --- 1.00903 1.02764 1.03623 1.11591 1.21943 Eigenvalues --- 1.46758 2.30904 2.44748 Eigenvectors required to have negative eigenvalues: X3 X2 X13 X14 Z13 1 0.41599 0.39705 -0.36737 -0.35849 0.29259 Z14 Z3 Z2 Y10 Y9 1 0.28480 -0.19015 -0.18069 -0.16031 0.15931 RFO step: Lambda0=3.667749981D-03 Lambda=-6.03066486D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.317 TrRot= 0.001197 0.005974 0.001990 -1.148370 -0.002338 1.150262 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.80573 -0.00041 0.00000 -0.02431 -0.02295 -1.82868 Y1 -1.43496 0.00651 0.00000 -0.02872 -0.02041 -1.45537 Z1 2.72116 0.01319 0.00000 -0.00309 0.00027 2.72143 X2 -2.50021 -0.02379 0.00000 -0.02388 -0.01800 -2.51821 Y2 -2.62412 0.01011 0.00000 0.01306 0.01486 -2.60926 Z2 0.31905 -0.04467 0.00000 -0.03878 -0.03362 0.28543 X3 -2.48951 -0.02409 0.00000 -0.01394 -0.01797 -2.50748 Y3 2.60883 -0.01010 0.00000 -0.00747 -0.00556 2.60327 Z3 0.30063 -0.04451 0.00000 0.02052 0.01457 0.31520 X4 -1.79346 -0.00040 0.00000 0.00778 0.00370 -1.78976 Y4 1.43952 -0.00663 0.00000 -0.02966 -0.02125 1.41827 Z4 2.71260 0.01312 0.00000 0.01834 0.01561 2.72820 X5 -3.43661 -0.00094 0.00000 -0.02313 -0.02157 -3.45818 Y5 -2.14577 0.00322 0.00000 -0.01524 -0.00751 -2.15328 Z5 3.88033 0.01613 0.00000 0.01102 0.01431 3.89464 X6 -0.03277 0.00140 0.00000 -0.02645 -0.02445 -0.05722 Y6 -2.18052 -0.00048 0.00000 -0.05826 -0.04475 -2.22527 Z6 3.60892 -0.00476 0.00000 -0.02451 -0.01781 3.59111 X7 -3.40391 -0.00099 0.00000 0.04466 0.03802 -3.36589 Y7 2.17844 -0.00340 0.00000 -0.03278 -0.02474 2.15370 Z7 3.88142 0.01600 0.00000 0.07493 0.06912 3.95054 X8 -0.00528 0.00123 0.00000 0.03592 0.02970 0.02442 Y8 2.17531 0.00039 0.00000 -0.05419 -0.04057 2.13474 Z8 3.57919 -0.00470 0.00000 -0.01963 -0.02215 3.55705 X9 -4.37801 0.02930 0.00000 0.00259 0.00748 -4.37053 Y9 -1.39115 0.05289 0.00000 0.04319 0.03836 -1.35279 Z9 -1.17625 0.02465 0.00000 -0.00713 -0.00643 -1.18269 X10 -4.37795 0.02935 0.00000 0.01242 0.01214 -4.36582 Y10 1.36855 -0.05281 0.00000 0.00854 0.00377 1.37233 Z10 -1.18077 0.02480 0.00000 0.02085 0.01574 -1.16503 X11 -2.42091 0.00617 0.00000 0.03410 0.02611 -2.39481 Y11 4.71850 -0.00977 0.00000 -0.01581 -0.01370 4.70480 Z11 0.28894 -0.00676 0.00000 0.02330 0.01298 0.30192 X12 -2.42277 0.00622 0.00000 -0.00676 0.00312 -2.41965 Y12 -4.73310 0.00980 0.00000 0.02006 0.02197 -4.71113 Z12 0.31710 -0.00682 0.00000 -0.07569 -0.06596 0.25114 X13 0.74322 -0.03712 0.00000 0.00506 0.00577 0.74899 Y13 1.28818 0.07216 0.00000 -0.01023 -0.00714 1.28104 Z13 -1.96113 -0.03170 0.00000 -0.05457 -0.05459 -2.01572 X14 0.76611 -0.03766 0.00000 -0.00226 0.00331 0.76943 Y14 -1.27003 -0.07209 0.00000 -0.03555 -0.03237 -1.30240 Z14 -2.00014 -0.03032 0.00000 0.00506 0.01057 -1.98957 X15 2.73832 0.03304 0.00000 0.01492 0.01235 2.75067 Y15 2.16017 0.01653 0.00000 0.01468 0.02506 2.18523 Z15 -0.32581 0.01173 0.00000 -0.04670 -0.04672 -0.37252 X16 2.73736 0.03310 0.00000 0.03195 0.03751 2.77488 Y16 -2.16536 -0.01634 0.00000 0.01597 0.02651 -2.13885 Z16 -0.35335 0.01169 0.00000 0.03055 0.03977 -0.31358 X17 3.74980 -0.00123 0.00000 -0.01802 -0.02488 3.72492 Y17 4.18293 0.00366 0.00000 0.02935 0.04254 4.22548 Z17 0.12155 0.00799 0.00000 -0.04094 -0.04438 0.07717 X18 3.73244 -0.00135 0.00000 0.02163 0.03053 3.76298 Y18 -4.19224 -0.00368 0.00000 0.02033 0.03381 -4.15843 Z18 0.11076 0.00742 0.00000 0.07000 0.08448 0.19524 X19 4.00665 0.02040 0.00000 0.00640 0.00700 4.01364 Y19 -0.00632 -0.00025 0.00000 0.03357 0.04835 0.04203 Z19 0.54025 0.03051 0.00000 0.02684 0.03260 0.57285 X20 0.60711 -0.01558 0.00000 -0.07927 -0.07842 0.52869 Y20 2.13882 0.01828 0.00000 0.01257 0.01125 2.15006 Z20 -3.86143 0.00664 0.00000 -0.02522 -0.02731 -3.88874 X21 0.63758 -0.01561 0.00000 -0.05659 -0.04753 0.59006 Y21 -2.08929 -0.01802 0.00000 -0.11787 -0.11902 -2.20831 Z21 -3.91299 0.00649 0.00000 0.05397 0.06124 -3.85175 X22 -5.73582 -0.00053 0.00000 0.02649 0.02515 -5.71067 Y22 2.46711 -0.00070 0.00000 0.02569 0.01603 2.48314 Z22 -2.26036 -0.00805 0.00000 0.00368 -0.00509 -2.26546 X23 -5.73197 -0.00054 0.00000 0.00584 0.01386 -5.71811 Y23 -2.49349 0.00070 0.00000 0.06429 0.05452 -2.43898 Z23 -2.25688 -0.00807 0.00000 -0.04891 -0.04719 -2.30407 Item Value Threshold Converged? Maximum Force 0.072160 0.000450 NO RMS Force 0.022912 0.000300 NO Maximum Displacement 0.119020 0.001800 NO RMS Displacement 0.035448 0.001200 NO Predicted change in Energy=-1.625582D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.967694 -0.770150 1.440121 2 6 0 -1.332582 -1.380763 0.151043 3 6 0 -1.326899 1.377589 0.166794 4 6 0 -0.947098 0.750517 1.443703 5 1 0 -1.829992 -1.139464 2.060956 6 1 0 -0.030279 -1.177563 1.900332 7 1 0 -1.781153 1.139687 2.090537 8 1 0 0.012920 1.129654 1.882307 9 6 0 -2.312785 -0.715865 -0.625852 10 6 0 -2.310291 0.726204 -0.616506 11 1 0 -1.267278 2.489672 0.159768 12 1 0 -1.280422 -2.493023 0.132897 13 6 0 0.396348 0.677896 -1.066672 14 6 0 0.407164 -0.689201 -1.052833 15 6 0 1.455591 1.156374 -0.197132 16 6 0 1.468402 -1.131828 -0.165937 17 8 0 1.971145 2.236025 0.040839 18 8 0 1.991281 -2.200547 0.103315 19 8 0 2.123929 0.022244 0.303137 20 1 0 0.279770 1.137765 -2.057830 21 1 0 0.312244 -1.168588 -2.038260 22 1 0 -3.021956 1.314020 -1.198827 23 1 0 -3.025894 -1.290651 -1.219261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472315 0.000000 3 C 2.522533 2.758402 0.000000 4 C 1.520811 2.522285 1.472400 0.000000 5 H 1.124894 1.988318 3.190064 2.175439 0.000000 6 H 1.120949 2.190273 3.348907 2.183245 1.807269 7 H 2.175370 3.211778 1.990912 1.124942 2.279866 8 H 2.183206 3.333143 2.190792 1.121496 2.928675 9 C 2.465858 1.416493 2.445978 2.880700 2.762509 10 C 2.875996 2.446294 1.415953 2.470495 3.298516 11 H 3.515038 3.870996 1.113702 2.185329 4.135431 12 H 2.185160 1.113630 3.871039 3.514238 2.419000 13 C 3.200228 2.951289 2.231723 2.848175 4.247522 14 C 2.848088 2.225824 2.960757 3.184259 3.860477 15 C 3.502057 3.785789 2.814894 2.937681 4.600531 16 C 2.940203 2.829833 3.771152 3.459596 3.979763 17 O 4.430785 4.899786 3.410259 3.562429 5.470232 18 O 3.548044 3.423797 4.880307 4.374870 4.422712 19 O 3.388031 3.733500 3.709954 3.355961 4.480288 20 H 4.175160 3.717765 2.754606 3.730402 5.157641 21 H 3.727751 2.746547 3.745940 4.170488 4.625321 22 H 3.940533 3.455139 2.177655 3.406690 4.250476 23 H 3.402855 2.180175 3.453583 3.947042 3.494690 6 7 8 9 10 6 H 0.000000 7 H 2.910564 0.000000 8 H 2.307691 1.806145 0.000000 9 C 3.435783 3.332337 3.886606 0.000000 10 C 3.893232 2.789093 3.435717 1.442101 0.000000 11 H 4.243624 2.411306 2.540807 3.462044 2.190958 12 H 2.533204 4.156882 4.225749 2.190836 3.462031 13 C 3.525316 3.862995 3.007919 3.078359 2.744244 14 C 3.025068 4.244330 3.475443 2.753388 3.094885 15 C 3.471948 3.963612 2.531023 4.229626 3.813501 16 C 2.552960 4.561914 3.380537 3.831699 4.234833 17 O 4.372184 4.413950 2.906838 5.245015 4.587194 18 O 2.891793 5.416407 4.262506 4.610959 5.252383 19 O 2.937887 4.437695 2.859457 4.592630 4.582969 20 H 4.596076 4.632101 3.949171 3.493973 2.992526 21 H 3.953468 5.172756 4.554377 3.015068 3.534021 22 H 4.976234 3.519929 4.328724 2.225232 1.091372 23 H 4.326472 4.290768 4.971116 1.091347 2.223309 11 12 13 14 15 11 H 0.000000 12 H 4.982785 0.000000 13 C 2.748515 3.782229 0.000000 14 C 3.792016 2.740014 1.367210 0.000000 15 C 3.052716 4.573050 1.451564 2.288574 0.000000 16 C 4.550307 3.081912 2.288171 1.452146 2.288451 17 O 3.250517 5.739778 2.476758 3.492721 1.219865 18 O 5.711352 3.284883 3.492580 2.475938 3.412646 19 O 4.196313 4.236172 2.300172 2.300453 1.408260 20 H 3.023037 4.518418 1.098847 2.089031 2.201159 21 H 4.550723 3.000772 2.088196 1.099949 3.178434 22 H 2.511341 4.393177 3.479500 3.974049 4.590934 23 H 4.391502 2.514101 3.950975 3.489317 5.207340 16 17 18 19 20 16 C 0.000000 17 O 3.411443 0.000000 18 O 1.219860 4.437058 0.000000 19 O 1.407703 2.234495 2.235693 0.000000 20 H 3.184832 2.910556 4.329450 3.196791 0.000000 21 H 2.200828 4.320416 2.910403 3.190990 2.306664 22 H 5.216545 5.226654 6.259416 5.514046 3.416188 23 H 4.618811 6.244653 5.267747 5.528297 4.186623 21 22 23 21 H 0.000000 22 H 4.240858 0.000000 23 H 3.439306 2.604754 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.056058 -0.784451 1.379683 2 6 0 -1.393077 -1.373656 0.073174 3 6 0 -1.362712 1.384035 0.127964 4 6 0 -1.021729 0.735758 1.405238 5 1 0 -1.937422 -1.154166 1.972890 6 1 0 -0.134583 -1.207051 1.858035 7 1 0 -1.868633 1.123792 2.035855 8 1 0 -0.069947 1.099682 1.873665 9 6 0 -2.346805 -0.688812 -0.719193 10 6 0 -2.331435 0.752901 -0.689451 11 1 0 -1.292817 2.495495 0.138155 12 1 0 -1.350586 -2.486001 0.040690 13 6 0 0.385373 0.685245 -1.070567 14 6 0 0.383392 -0.681953 -1.075736 15 6 0 1.426119 1.141584 -0.167440 16 6 0 1.417305 -1.146850 -0.168199 17 8 0 1.945156 2.212909 0.098900 18 8 0 1.923315 -2.224095 0.099300 19 8 0 2.070972 -0.005642 0.333790 20 1 0 0.298615 1.159892 -2.057810 21 1 0 0.309592 -1.146714 -2.069939 22 1 0 -3.022450 1.355437 -1.281516 23 1 0 -3.049553 -1.248547 -1.338774 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2257707 0.8591234 0.6580813 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.4961352557 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.123104386699E-01 A.U. after 15 cycles Convg = 0.3935D-08 -V/T = 0.9997 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.67D-01 Max=5.26D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.35D-02 Max=4.63D-01 LinEq1: Iter= 2 NonCon= 72 RMS=1.04D-02 Max=1.39D-01 LinEq1: Iter= 3 NonCon= 72 RMS=3.41D-03 Max=5.52D-02 LinEq1: Iter= 4 NonCon= 72 RMS=6.72D-04 Max=6.05D-03 LinEq1: Iter= 5 NonCon= 72 RMS=9.68D-05 Max=1.21D-03 LinEq1: Iter= 6 NonCon= 72 RMS=1.60D-05 Max=1.86D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.46D-06 Max=2.05D-05 LinEq1: Iter= 8 NonCon= 58 RMS=3.67D-07 Max=5.78D-06 LinEq1: Iter= 9 NonCon= 9 RMS=9.15D-08 Max=1.12D-06 LinEq1: Iter= 10 NonCon= 2 RMS=1.82D-08 Max=3.21D-07 LinEq1: Iter= 11 NonCon= 0 RMS=4.20D-09 Max=5.44D-08 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 104.86 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000795030 0.004686430 0.009435275 2 6 -0.016148880 0.007256614 -0.031270684 3 6 -0.016109566 -0.007505579 -0.031364999 4 6 -0.000952983 -0.004384839 0.009636067 5 1 -0.000001275 0.002756447 0.013478341 6 1 0.001217967 -0.000340302 -0.004515244 7 1 0.000162154 -0.002872162 0.013123512 8 1 0.000933807 0.000366901 -0.004651478 9 6 0.020279379 0.036774148 0.016594313 10 6 0.020319777 -0.036928423 0.016858920 11 1 0.005186459 -0.007985718 -0.006386103 12 1 0.005345490 0.007992388 -0.006318875 13 6 -0.026178731 0.050330406 -0.022937387 14 6 -0.026218975 -0.050658949 -0.022402563 15 6 0.024230581 0.011335259 0.007916708 16 6 0.024087622 -0.011253716 0.008026652 17 8 -0.001191659 0.002585096 0.006503118 18 8 -0.000962358 -0.002197525 0.006706588 19 8 0.013734079 0.000244513 0.022984119 20 1 -0.014168767 0.015881396 0.005652761 21 1 -0.014139507 -0.015903341 0.006354961 22 1 0.000608606 -0.001733537 -0.006805573 23 1 0.000761808 0.001554493 -0.006618431 ------------------------------------------------------------------- Cartesian Forces: Max 0.050658949 RMS 0.016390204 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 4 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 Eigenvalues --- -0.26575 -0.00012 0.00127 0.00162 0.00422 Eigenvalues --- 0.00674 0.00775 0.00984 0.01280 0.01382 Eigenvalues --- 0.01641 0.02395 0.03367 0.04030 0.04173 Eigenvalues --- 0.04626 0.04968 0.05074 0.05175 0.05509 Eigenvalues --- 0.05664 0.06114 0.06533 0.07301 0.08394 Eigenvalues --- 0.08853 0.09882 0.10840 0.10921 0.12873 Eigenvalues --- 0.14991 0.15937 0.17865 0.19661 0.21568 Eigenvalues --- 0.21611 0.23217 0.25657 0.26601 0.27559 Eigenvalues --- 0.29276 0.39782 0.43120 0.45142 0.60312 Eigenvalues --- 0.61255 0.64101 0.70619 0.75495 0.77097 Eigenvalues --- 0.82823 0.86631 0.88117 0.96101 0.96447 Eigenvalues --- 0.99090 1.01044 1.01631 1.14124 1.25879 Eigenvalues --- 1.41326 2.29206 2.43116 Eigenvectors required to have negative eigenvalues: X2 X3 X14 X13 Z14 1 0.40930 0.40007 -0.37096 -0.36397 0.29401 Z13 Z3 Z2 Y13 Y14 1 0.29353 -0.19031 -0.18880 0.14784 -0.14618 RFO step: Lambda0=1.689189970D-03 Lambda=-4.23274312D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.313 TrRot= 0.000420 -0.005936 0.002189 1.154140 -0.002548 -1.156029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.82868 -0.00080 0.00000 0.01354 0.00845 -1.82023 Y1 -1.45537 0.00469 0.00000 0.03129 0.02241 -1.43296 Z1 2.72143 0.00944 0.00000 0.01640 0.01340 2.73483 X2 -2.51821 -0.01615 0.00000 0.00256 -0.00223 -2.52045 Y2 -2.60926 0.00726 0.00000 0.01047 0.00859 -2.60067 Z2 0.28543 -0.03127 0.00000 0.01812 0.01166 0.29709 X3 -2.50748 -0.01611 0.00000 -0.01991 -0.01488 -2.52235 Y3 2.60327 -0.00751 0.00000 -0.00796 -0.00978 2.59349 Z3 0.31520 -0.03136 0.00000 -0.03499 -0.02935 0.28585 X4 -1.78976 -0.00095 0.00000 -0.02242 -0.02207 -1.81183 Y4 1.41827 -0.00438 0.00000 0.03155 0.02268 1.44096 Z4 2.72820 0.00964 0.00000 -0.00421 -0.00051 2.72769 X5 -3.45818 0.00000 0.00000 0.05350 0.04583 -3.41236 Y5 -2.15328 0.00276 0.00000 0.02897 0.02023 -2.13304 Z5 3.89464 0.01348 0.00000 0.07259 0.06632 3.96096 X6 -0.05722 0.00122 0.00000 0.04453 0.03718 -0.02004 Y6 -2.22527 -0.00034 0.00000 0.05888 0.04466 -2.18061 Z6 3.59111 -0.00452 0.00000 -0.02239 -0.02528 3.56583 X7 -3.36589 0.00016 0.00000 -0.02051 -0.02007 -3.38596 Y7 2.15370 -0.00287 0.00000 0.01615 0.00737 2.16107 Z7 3.95054 0.01312 0.00000 0.01031 0.01407 3.96461 X8 0.02442 0.00093 0.00000 -0.02509 -0.02417 0.00025 Y8 2.13474 0.00037 0.00000 0.06233 0.04816 2.18289 Z8 3.55705 -0.00465 0.00000 -0.02576 -0.01846 3.53858 X9 -4.37053 0.02028 0.00000 0.01350 0.01256 -4.35797 Y9 -1.35279 0.03677 0.00000 -0.01121 -0.00619 -1.35898 Z9 -1.18269 0.01659 0.00000 0.01500 0.00954 -1.17315 X10 -4.36582 0.02032 0.00000 0.00048 0.00465 -4.36117 Y10 1.37233 -0.03693 0.00000 -0.03546 -0.03041 1.34191 Z10 -1.16503 0.01686 0.00000 -0.01180 -0.01097 -1.17600 X11 -2.39481 0.00519 0.00000 -0.00556 0.00348 -2.39133 Y11 4.70480 -0.00799 0.00000 -0.01479 -0.01674 4.68806 Z11 0.30192 -0.00639 0.00000 -0.07674 -0.06608 0.23583 X12 -2.41965 0.00535 0.00000 0.04738 0.03867 -2.38097 Y12 -4.71113 0.00799 0.00000 0.01846 0.01640 -4.69473 Z12 0.25114 -0.00632 0.00000 0.01630 0.00511 0.25625 X13 0.74899 -0.02618 0.00000 0.00126 0.00623 0.75522 Y13 1.28104 0.05033 0.00000 0.02825 0.02559 1.30663 Z13 -2.01572 -0.02294 0.00000 0.00147 0.00749 -2.00823 X14 0.76943 -0.02622 0.00000 -0.00635 -0.00628 0.76315 Y14 -1.30240 -0.05066 0.00000 0.00875 0.00611 -1.29629 Z14 -1.98957 -0.02240 0.00000 -0.03979 -0.03983 -2.02939 X15 2.75067 0.02423 0.00000 0.02411 0.02897 2.77964 Y15 2.18523 0.01134 0.00000 -0.01772 -0.02811 2.15712 Z15 -0.37252 0.00792 0.00000 0.02895 0.03905 -0.33348 X16 2.77488 0.02409 0.00000 0.00822 0.00493 2.77981 Y16 -2.13885 -0.01125 0.00000 -0.01586 -0.02621 -2.16506 Z16 -0.31358 0.00803 0.00000 -0.04276 -0.04274 -0.35631 X17 3.72492 -0.00119 0.00000 0.01208 0.02027 3.74519 Y17 4.22548 0.00259 0.00000 -0.02320 -0.03658 4.18890 Z17 0.07717 0.00650 0.00000 0.07908 0.09491 0.17208 X18 3.76298 -0.00096 0.00000 -0.01655 -0.02420 3.73878 Y18 -4.15843 -0.00220 0.00000 -0.02893 -0.04227 -4.20070 Z18 0.19524 0.00671 0.00000 -0.04694 -0.05067 0.14457 X19 4.01364 0.01373 0.00000 -0.00120 -0.00140 4.01225 Y19 0.04203 0.00024 0.00000 -0.03510 -0.05001 -0.00797 Z19 0.57285 0.02298 0.00000 0.02499 0.03131 0.60416 X20 0.52869 -0.01417 0.00000 -0.05263 -0.04399 0.48470 Y20 2.15006 0.01588 0.00000 0.10886 0.11095 2.26102 Z20 -3.88874 0.00565 0.00000 0.05267 0.06063 -3.82811 X21 0.59006 -0.01414 0.00000 -0.09262 -0.09242 0.49763 Y21 -2.20831 -0.01590 0.00000 -0.02127 -0.01915 -2.22746 Z21 -3.85175 0.00635 0.00000 -0.00805 -0.01053 -3.86229 X22 -5.71067 0.00061 0.00000 0.00491 0.01231 -5.69836 Y22 2.48314 -0.00173 0.00000 -0.06110 -0.05086 2.43227 Z22 -2.26546 -0.00681 0.00000 -0.05237 -0.05038 -2.31584 X23 -5.71811 0.00076 0.00000 0.03002 0.02818 -5.68993 Y23 -2.43898 0.00155 0.00000 -0.02704 -0.01685 -2.45583 Z23 -2.30407 -0.00662 0.00000 0.00071 -0.00868 -2.31275 Item Value Threshold Converged? Maximum Force 0.050659 0.000450 NO RMS Force 0.016390 0.000300 NO Maximum Displacement 0.110952 0.001800 NO RMS Displacement 0.035392 0.001200 NO Predicted change in Energy=-1.150786D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.963223 -0.758289 1.447211 2 6 0 -1.333764 -1.376215 0.157214 3 6 0 -1.334771 1.372413 0.151264 4 6 0 -0.958777 0.762521 1.443430 5 1 0 -1.805742 -1.128758 2.096051 6 1 0 -0.010605 -1.153927 1.886955 7 1 0 -1.791774 1.143589 2.097984 8 1 0 0.000131 1.155137 1.872537 9 6 0 -2.306140 -0.719141 -0.620803 10 6 0 -2.307831 0.710109 -0.622314 11 1 0 -1.265435 2.480814 0.124798 12 1 0 -1.259956 -2.484344 0.135601 13 6 0 0.399645 0.691436 -1.062707 14 6 0 0.403842 -0.685968 -1.073908 15 6 0 1.470923 1.141501 -0.176468 16 6 0 1.471011 -1.145701 -0.188554 17 8 0 1.981869 2.216670 0.091063 18 8 0 1.978476 -2.222916 0.076504 19 8 0 2.123190 -0.004220 0.319707 20 1 0 0.256493 1.196478 -2.025748 21 1 0 0.263336 -1.178719 -2.043834 22 1 0 -3.015442 1.287104 -1.225488 23 1 0 -3.010983 -1.299569 -1.223855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.477574 0.000000 3 C 2.521392 2.748636 0.000000 4 C 1.520821 2.523720 1.477509 0.000000 5 H 1.126091 2.010743 3.203103 2.172602 0.000000 6 H 1.121332 2.189101 3.338927 2.183694 1.807449 7 H 2.174199 3.213374 2.012692 1.125849 2.272391 8 H 2.184067 3.336068 2.189052 1.121510 2.920156 9 C 2.466099 1.408039 2.431922 2.876069 2.792756 10 C 2.871776 2.430889 1.408515 2.467791 3.320096 11 H 3.511680 3.857771 1.110882 2.187547 4.148106 12 H 2.188067 1.110794 3.857515 3.513297 2.445171 13 C 3.202936 2.961098 2.223883 2.851507 4.260821 14 C 2.868822 2.238611 2.959858 3.208091 3.889341 15 C 3.488639 3.783717 2.834193 2.944680 4.588568 16 C 2.958260 2.835393 3.785339 3.494074 3.994598 17 O 4.400350 4.889440 3.422937 3.548358 5.436714 18 O 3.560556 3.419700 4.889743 4.405539 4.426743 19 O 3.371324 3.722809 3.725720 3.368852 4.456062 20 H 4.167765 3.730013 2.702306 3.701405 5.162245 21 H 3.724057 2.726600 3.725678 4.174085 4.628416 22 H 3.941898 3.439939 2.174253 3.410012 4.281634 23 H 3.408944 2.174003 3.440949 3.946919 3.536037 6 7 8 9 10 6 H 0.000000 7 H 2.914734 0.000000 8 H 2.309134 1.806068 0.000000 9 C 3.427444 3.335587 3.879246 0.000000 10 C 3.879215 2.802541 3.427684 1.429252 0.000000 11 H 4.229792 2.441038 2.532522 3.446549 2.186358 12 H 2.529452 4.158806 4.224995 2.186913 3.446303 13 C 3.503452 3.872561 2.998380 3.083226 2.743123 14 C 3.026130 4.269533 3.497741 2.747801 3.083203 15 C 3.423687 3.977226 2.522269 4.233867 3.829342 16 C 2.550096 4.595091 3.421321 3.825658 4.232236 17 O 4.307680 4.406769 2.868412 5.245261 4.602190 18 O 2.894289 5.443759 4.307067 4.594073 5.240554 19 O 2.886377 4.450469 2.874503 4.584172 4.586024 20 H 4.572198 4.604711 3.906924 3.494360 2.963434 21 H 3.940401 5.174094 4.566631 2.972950 3.492748 22 H 4.967392 3.544492 4.325373 2.212188 1.094283 23 H 4.324421 4.300012 4.967899 1.094244 2.212483 11 12 13 14 15 11 H 0.000000 12 H 4.965172 0.000000 13 C 2.717449 3.778333 0.000000 14 C 3.775168 2.732269 1.377456 0.000000 15 C 3.061401 4.549927 1.461374 2.298631 0.000000 16 C 4.553892 3.058631 2.299356 1.460841 2.287233 17 O 3.258204 5.710599 2.482126 3.503232 1.220093 18 O 5.714049 3.249504 3.504847 2.482967 3.411877 19 O 4.206680 4.198879 2.316379 2.315837 1.408658 20 H 2.930978 4.529845 1.096817 2.114548 2.213075 21 H 4.520208 2.962265 2.116287 1.096951 3.213836 22 H 2.512118 4.376998 3.470466 3.950632 4.609676 23 H 4.376882 2.513545 3.952525 3.472754 5.209925 16 17 18 19 20 16 C 0.000000 17 O 3.412432 0.000000 18 O 1.219905 4.439611 0.000000 19 O 1.409484 2.237096 2.236672 0.000000 20 H 3.214986 2.915236 4.367716 3.229148 0.000000 21 H 2.213964 4.363462 2.920254 3.228751 2.375275 22 H 5.207881 5.250763 6.241365 5.519120 3.369597 23 H 4.602585 6.246720 5.238149 5.515455 4.189234 21 22 23 21 H 0.000000 22 H 4.183343 0.000000 23 H 3.377593 2.586677 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.039440 -0.751828 1.403073 2 6 0 -1.381821 -1.374619 0.107645 3 6 0 -1.382634 1.373968 0.091346 4 6 0 -1.034878 0.768957 1.393675 5 1 0 -1.895895 -1.119906 2.034803 6 1 0 -0.096631 -1.145756 1.864937 7 1 0 -1.881919 1.152433 2.028500 8 1 0 -0.085531 1.163239 1.842079 9 6 0 -2.337011 -0.720529 -0.693823 10 6 0 -2.338636 0.708705 -0.700741 11 1 0 -1.312712 2.482265 0.062230 12 1 0 -1.307586 -2.482816 0.091808 13 6 0 0.377787 0.688536 -1.082007 14 6 0 0.382195 -0.688901 -1.087938 15 6 0 1.429526 1.141990 -0.174352 16 6 0 1.429823 -1.145241 -0.177837 17 8 0 1.934550 2.218186 0.100199 18 8 0 1.931371 -2.221423 0.102253 19 8 0 2.070808 -0.001820 0.340210 20 1 0 0.255649 1.189947 -2.049828 21 1 0 0.262828 -1.185301 -2.058835 22 1 0 -3.032932 1.283388 -1.321343 23 1 0 -3.028571 -1.303260 -1.309892 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2235330 0.8576701 0.6582294 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.3046909129 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.237957594649E-01 A.U. after 15 cycles Convg = 0.2680D-08 -V/T = 0.9995 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.67D-01 Max=5.21D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.32D-02 Max=4.55D-01 LinEq1: Iter= 2 NonCon= 72 RMS=1.03D-02 Max=1.37D-01 LinEq1: Iter= 3 NonCon= 72 RMS=3.36D-03 Max=5.43D-02 LinEq1: Iter= 4 NonCon= 72 RMS=6.60D-04 Max=6.04D-03 LinEq1: Iter= 5 NonCon= 72 RMS=9.48D-05 Max=1.19D-03 LinEq1: Iter= 6 NonCon= 72 RMS=1.56D-05 Max=1.80D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.41D-06 Max=1.96D-05 LinEq1: Iter= 8 NonCon= 55 RMS=3.17D-07 Max=3.38D-06 LinEq1: Iter= 9 NonCon= 9 RMS=5.97D-08 Max=1.03D-06 LinEq1: Iter= 10 NonCon= 3 RMS=1.38D-08 Max=2.60D-07 LinEq1: Iter= 11 NonCon= 0 RMS=3.32D-09 Max=5.56D-08 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 104.50 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000932620 0.003103662 0.006929542 2 6 -0.010932582 0.005411085 -0.022046254 3 6 -0.011004761 -0.005328692 -0.021932128 4 6 -0.000954671 -0.003187020 0.006844010 5 1 0.000813927 0.002238751 0.010745550 6 1 0.000918982 -0.000251836 -0.004240730 7 1 0.000728125 -0.002371637 0.010670392 8 1 0.000835563 0.000202832 -0.004180666 9 6 0.014229595 0.025637448 0.011245488 10 6 0.014176772 -0.025546383 0.011281630 11 1 0.004529598 -0.006355153 -0.005652100 12 1 0.004591611 0.006393172 -0.005732347 13 6 -0.018298409 0.035500230 -0.016945643 14 6 -0.018583245 -0.035448371 -0.016259677 15 6 0.017633444 0.008087038 0.005515448 16 6 0.017394860 -0.007693236 0.005567292 17 8 -0.001073290 0.001160415 0.005560971 18 8 -0.000985593 -0.001450719 0.005354508 19 8 0.009160088 -0.000119095 0.016935686 20 1 -0.012371239 0.013269674 0.005750719 21 1 -0.012567870 -0.013267340 0.005946318 22 1 0.001354996 -0.001889524 -0.005671172 23 1 0.001336720 0.001904700 -0.005686839 ------------------------------------------------------------------- Cartesian Forces: Max 0.035500230 RMS 0.011798828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 5 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 Eigenvalues --- -0.25662 0.00029 0.00188 0.00223 0.00447 Eigenvalues --- 0.00701 0.00841 0.01005 0.01376 0.01556 Eigenvalues --- 0.01656 0.02380 0.03388 0.03990 0.04199 Eigenvalues --- 0.04643 0.04867 0.05137 0.05281 0.05522 Eigenvalues --- 0.05626 0.06152 0.06538 0.07366 0.08416 Eigenvalues --- 0.08822 0.10144 0.10856 0.11050 0.12899 Eigenvalues --- 0.15071 0.15974 0.17853 0.19755 0.21562 Eigenvalues --- 0.21824 0.23210 0.25729 0.26781 0.27373 Eigenvalues --- 0.28996 0.38647 0.43249 0.45190 0.60199 Eigenvalues --- 0.61236 0.63952 0.70831 0.75502 0.76394 Eigenvalues --- 0.82921 0.84898 0.88134 0.95808 0.97679 Eigenvalues --- 0.97958 0.99664 1.02386 1.16469 1.28877 Eigenvalues --- 1.38090 2.27823 2.41784 Eigenvectors required to have negative eigenvalues: X3 X2 X13 X14 Z13 1 0.40776 0.39954 -0.37177 -0.36747 0.29950 Z14 Z3 Z2 Y13 Y14 1 0.29685 -0.19319 -0.18990 0.14906 -0.14900 RFO step: Lambda0=7.325434552D-04 Lambda=-3.05429444D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.494 TrRot= -0.000099 0.000096 0.003255 0.002272 -0.001511 -0.002277 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.82023 -0.00093 0.00000 -0.00329 -0.00754 -1.82777 Y1 -1.43296 0.00310 0.00000 -0.00036 -0.00027 -1.43323 Z1 2.73483 0.00693 0.00000 0.00706 0.00756 2.74239 X2 -2.52045 -0.01093 0.00000 -0.00489 -0.00543 -2.52588 Y2 -2.60067 0.00541 0.00000 0.01345 0.01356 -2.58711 Z2 0.29709 -0.02205 0.00000 -0.01178 -0.01235 0.28474 X3 -2.52235 -0.01100 0.00000 -0.00680 -0.00730 -2.52966 Y3 2.59349 -0.00533 0.00000 -0.01230 -0.01220 2.58129 Z3 0.28585 -0.02193 0.00000 -0.01018 -0.01074 0.27511 X4 -1.81183 -0.00095 0.00000 -0.00399 -0.00822 -1.82004 Y4 1.44096 -0.00319 0.00000 -0.00027 -0.00017 1.44078 Z4 2.72769 0.00684 0.00000 0.00725 0.00776 2.73545 X5 -3.41236 0.00081 0.00000 0.03322 0.02704 -3.38532 Y5 -2.13304 0.00224 0.00000 0.00814 0.00824 -2.12480 Z5 3.96096 0.01075 0.00000 0.06136 0.05950 4.02046 X6 -0.02004 0.00092 0.00000 0.01884 0.01340 -0.00664 Y6 -2.18061 -0.00025 0.00000 -0.00088 -0.00080 -2.18141 Z6 3.56583 -0.00424 0.00000 -0.04165 -0.03841 3.52741 X7 -3.38596 0.00073 0.00000 0.03167 0.02550 -3.36046 Y7 2.16107 -0.00237 0.00000 -0.01055 -0.01045 2.15062 Z7 3.96461 0.01067 0.00000 0.06084 0.05903 4.02364 X8 0.00025 0.00084 0.00000 0.01700 0.01163 0.01187 Y8 2.18289 0.00020 0.00000 0.00043 0.00052 2.18341 Z8 3.53858 -0.00418 0.00000 -0.04059 -0.03731 3.50127 X9 -4.35797 0.01423 0.00000 0.01213 0.01381 -4.34416 Y9 -1.35898 0.02564 0.00000 0.01422 0.01435 -1.34463 Z9 -1.17315 0.01125 0.00000 -0.00422 -0.00754 -1.18068 X10 -4.36117 0.01418 0.00000 0.01167 0.01336 -4.34781 Y10 1.34191 -0.02555 0.00000 -0.01314 -0.01302 1.32889 Z10 -1.17600 0.01128 0.00000 -0.00383 -0.00714 -1.18315 X11 -2.39133 0.00453 0.00000 0.03902 0.03866 -2.35266 Y11 4.68806 -0.00636 0.00000 -0.02391 -0.02381 4.66425 Z11 0.23583 -0.00565 0.00000 -0.04861 -0.04890 0.18694 X12 -2.38097 0.00459 0.00000 0.04069 0.04026 -2.34071 Y12 -4.69473 0.00639 0.00000 0.02497 0.02508 -4.66965 Z12 0.25625 -0.00573 0.00000 -0.05063 -0.05093 0.20532 X13 0.75522 -0.01830 0.00000 -0.00837 -0.00540 0.74982 Y13 1.30663 0.03550 0.00000 0.01135 0.01145 1.31808 Z13 -2.00823 -0.01695 0.00000 -0.02031 -0.01592 -2.02415 X14 0.76315 -0.01858 0.00000 -0.01237 -0.00939 0.75376 Y14 -1.29629 -0.03545 0.00000 -0.01180 -0.01170 -1.30799 Z14 -2.02939 -0.01626 0.00000 -0.01530 -0.01092 -2.04031 X15 2.77964 0.01763 0.00000 0.01810 0.01853 2.79817 Y15 2.15712 0.00809 0.00000 -0.00213 -0.00205 2.15507 Z15 -0.33348 0.00552 0.00000 -0.01043 -0.00294 -0.33642 X16 2.77981 0.01739 0.00000 0.01697 0.01741 2.79722 Y16 -2.16506 -0.00769 0.00000 0.00291 0.00299 -2.16207 Z16 -0.35631 0.00557 0.00000 -0.00761 -0.00014 -0.35645 X17 3.74519 -0.00107 0.00000 -0.00742 -0.00781 3.73738 Y17 4.18890 0.00116 0.00000 0.00073 0.00081 4.18971 Z17 0.17208 0.00556 0.00000 0.02600 0.03492 0.20700 X18 3.73878 -0.00099 0.00000 -0.00735 -0.00772 3.73105 Y18 -4.20070 -0.00145 0.00000 -0.00060 -0.00052 -4.20123 Z18 0.14457 0.00535 0.00000 0.02476 0.03364 0.17821 X19 4.01225 0.00916 0.00000 -0.00318 -0.00424 4.00801 Y19 -0.00797 -0.00012 0.00000 0.00012 0.00019 -0.00778 Z19 0.60416 0.01694 0.00000 0.02703 0.03634 0.64050 X20 0.48470 -0.01237 0.00000 -0.11862 -0.11300 0.37170 Y20 2.26102 0.01327 0.00000 0.09471 0.09482 2.35583 Z20 -3.82811 0.00575 0.00000 0.04944 0.05326 -3.77485 X21 0.49763 -0.01257 0.00000 -0.12368 -0.11803 0.37960 Y21 -2.22746 -0.01327 0.00000 -0.09814 -0.09803 -2.32548 Z21 -3.86229 0.00595 0.00000 0.05417 0.05799 -3.80430 X22 -5.69836 0.00135 0.00000 0.03358 0.03707 -5.66129 Y22 2.43227 -0.00189 0.00000 -0.02341 -0.02328 2.40900 Z22 -2.31584 -0.00567 0.00000 -0.04806 -0.05335 -2.36919 X23 -5.68993 0.00134 0.00000 0.03395 0.03741 -5.65252 Y23 -2.45583 0.00190 0.00000 0.02416 0.02429 -2.43154 Z23 -2.31275 -0.00569 0.00000 -0.04811 -0.05341 -2.36616 Item Value Threshold Converged? Maximum Force 0.035500 0.000450 NO RMS Force 0.011799 0.000300 NO Maximum Displacement 0.118032 0.001800 NO RMS Displacement 0.035951 0.001200 NO Predicted change in Energy=-1.245518D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.967213 -0.758431 1.451209 2 6 0 -1.336640 -1.369042 0.150680 3 6 0 -1.338637 1.365959 0.145581 4 6 0 -0.963126 0.762430 1.447538 5 1 0 -1.791434 -1.124396 2.127537 6 1 0 -0.003512 -1.154350 1.866627 7 1 0 -1.778281 1.138056 2.129221 8 1 0 0.006282 1.155409 1.852793 9 6 0 -2.298831 -0.711550 -0.624791 10 6 0 -2.300761 0.703220 -0.626094 11 1 0 -1.244976 2.468216 0.098922 12 1 0 -1.238651 -2.471071 0.108651 13 6 0 0.396787 0.697496 -1.071133 14 6 0 0.398874 -0.692158 -1.079686 15 6 0 1.480728 1.140416 -0.178023 16 6 0 1.480224 -1.144116 -0.188627 17 8 0 1.977738 2.217097 0.109541 18 8 0 1.974388 -2.223193 0.094305 19 8 0 2.120948 -0.004117 0.338938 20 1 0 0.196696 1.246652 -1.997564 21 1 0 0.200876 -1.230593 -2.013148 22 1 0 -2.995827 1.274786 -1.253722 23 1 0 -2.991185 -1.286717 -1.252117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483475 0.000000 3 C 2.521042 2.735006 0.000000 4 C 1.520871 2.522801 1.483357 0.000000 5 H 1.127249 2.043197 3.214816 2.169931 0.000000 6 H 1.121625 2.183529 3.331143 2.184156 1.807106 7 H 2.171220 3.224161 2.044518 1.127060 2.262491 8 H 2.184433 3.327684 2.183509 1.121792 2.916295 9 C 2.466816 1.399808 2.414848 2.872503 2.828993 10 C 2.868791 2.413955 1.400138 2.468344 3.343961 11 H 3.509570 3.838702 1.107213 2.192695 4.161821 12 H 2.193006 1.107175 3.838511 3.510564 2.488976 13 C 3.215965 2.961111 2.222371 2.863090 4.282416 14 C 2.876806 2.232483 2.959066 3.218343 3.907756 15 C 3.500348 3.787214 2.846825 2.959349 4.599133 16 C 2.971154 2.846128 3.789215 3.504556 4.008584 17 O 4.396200 4.883358 3.424044 3.543300 5.426282 18 O 3.555239 3.419891 4.884749 4.401610 4.418461 19 O 3.367918 3.722013 3.726020 3.365725 4.445317 20 H 4.155608 3.715902 2.639044 3.667205 5.156645 21 H 3.686345 2.658058 3.711104 4.159734 4.596286 22 H 3.945364 3.422728 2.170861 3.419238 4.317354 23 H 3.418117 2.170745 3.423619 3.949704 3.589960 6 7 8 9 10 6 H 0.000000 7 H 2.910994 0.000000 8 H 2.309822 1.805929 0.000000 9 C 3.416391 3.358065 3.864907 0.000000 10 C 3.865434 2.837926 3.416402 1.414772 0.000000 11 H 4.217701 2.485126 2.522929 3.427139 2.180720 12 H 2.519881 4.171296 4.212274 2.181246 3.426960 13 C 3.495713 3.894519 2.985217 3.074246 2.734019 14 C 3.009368 4.287980 3.488132 2.735857 3.072597 15 C 3.413139 3.993059 2.509667 4.232546 3.832958 16 C 2.534886 4.604192 3.409943 3.828656 4.230824 17 O 4.287116 4.398990 2.837736 5.235003 4.597666 18 O 2.862803 5.433360 4.287269 4.589397 5.230656 19 O 2.858357 4.440007 2.847467 4.578612 4.580734 20 H 4.553775 4.576317 3.856142 3.456402 2.900611 21 H 3.885903 5.165925 4.547128 2.906110 3.452787 22 H 4.958954 3.597973 4.321729 2.197017 1.097142 23 H 4.320911 4.334064 4.958756 1.097137 2.197371 11 12 13 14 15 11 H 0.000000 12 H 4.939301 0.000000 13 C 2.683256 3.755845 0.000000 14 C 3.752242 2.694098 1.389682 0.000000 15 C 3.044538 4.529906 1.472668 2.311219 0.000000 16 C 4.534130 3.039978 2.311750 1.472267 2.284557 17 O 3.232500 5.685427 2.490499 3.517220 1.220227 18 O 5.689784 3.222618 3.518166 2.490897 3.410532 19 O 4.183238 4.174423 2.335229 2.334831 1.409641 20 H 2.822391 4.507531 1.095392 2.154614 2.229518 21 H 4.498057 2.848343 2.154832 1.095659 3.259968 22 H 2.513842 4.356050 3.446220 3.927232 4.605945 23 H 4.355924 2.515107 3.930422 3.446119 5.200256 16 17 18 19 20 16 C 0.000000 17 O 3.410891 0.000000 18 O 1.220105 4.440318 0.000000 19 O 1.410124 2.237616 2.237325 0.000000 20 H 3.261207 2.924682 4.424469 3.275120 0.000000 21 H 2.230042 4.421495 2.927791 3.274635 2.477298 22 H 5.198129 5.242403 6.225437 5.509405 3.278154 23 H 4.598352 6.230652 5.229412 5.505491 4.139594 21 22 23 21 H 0.000000 22 H 4.131895 0.000000 23 H 3.282007 2.561507 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.033046 -0.752102 1.411824 2 6 0 -1.383471 -1.367640 0.108362 3 6 0 -1.385520 1.367322 0.092941 4 6 0 -1.028976 0.768734 1.402489 5 1 0 -1.867009 -1.115603 2.077453 6 1 0 -0.075477 -1.146358 1.842716 7 1 0 -1.853986 1.146841 2.070813 8 1 0 -0.065589 1.163334 1.820332 9 6 0 -2.334300 -0.713167 -0.683505 10 6 0 -2.336276 0.701588 -0.690160 11 1 0 -1.291240 2.469405 0.043502 12 1 0 -1.284830 -2.469810 0.071913 13 6 0 0.367466 0.694461 -1.095854 14 6 0 0.369741 -0.695215 -1.099145 15 6 0 1.438269 1.140848 -0.188732 16 6 0 1.438024 -1.143708 -0.190742 17 8 0 1.930989 2.218653 0.101984 18 8 0 1.928066 -2.221663 0.103413 19 8 0 2.070947 -0.001667 0.341800 20 1 0 0.180859 1.240107 -2.027160 21 1 0 0.185378 -1.237179 -2.033358 22 1 0 -3.022157 1.270717 -1.329987 23 1 0 -3.017421 -1.290761 -1.318674 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2217425 0.8575678 0.6595144 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.2922966957 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.362374354332E-01 A.U. after 15 cycles Convg = 0.2548D-08 -V/T = 0.9992 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.66D-01 Max=5.12D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.28D-02 Max=4.38D-01 LinEq1: Iter= 2 NonCon= 72 RMS=1.01D-02 Max=1.34D-01 LinEq1: Iter= 3 NonCon= 72 RMS=3.28D-03 Max=5.32D-02 LinEq1: Iter= 4 NonCon= 72 RMS=6.46D-04 Max=6.01D-03 LinEq1: Iter= 5 NonCon= 72 RMS=9.21D-05 Max=1.18D-03 LinEq1: Iter= 6 NonCon= 72 RMS=1.50D-05 Max=1.75D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.29D-06 Max=2.09D-05 LinEq1: Iter= 8 NonCon= 55 RMS=2.86D-07 Max=2.78D-06 LinEq1: Iter= 9 NonCon= 9 RMS=5.08D-08 Max=8.86D-07 LinEq1: Iter= 10 NonCon= 2 RMS=1.08D-08 Max=1.89D-07 LinEq1: Iter= 11 NonCon= 0 RMS=2.32D-09 Max=4.32D-08 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 103.93 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000701960 0.001504905 0.003934355 2 6 -0.005490293 0.002778037 -0.011499218 3 6 -0.005565591 -0.002694968 -0.011420488 4 6 -0.000739735 -0.001556438 0.003899646 5 1 0.001449315 0.001458357 0.007084417 6 1 0.000735416 -0.000080594 -0.003411578 7 1 0.001355232 -0.001588008 0.007034170 8 1 0.000648325 0.000053579 -0.003346407 9 6 0.007412073 0.012868189 0.005183931 10 6 0.007367960 -0.012782483 0.005207599 11 1 0.003520773 -0.004176446 -0.004391195 12 1 0.003594587 0.004234261 -0.004487199 13 6 -0.010135718 0.019302575 -0.010415032 14 6 -0.010335785 -0.019301206 -0.010035322 15 6 0.009792280 0.004550356 0.002963161 16 6 0.009586480 -0.004289027 0.003047660 17 8 -0.000962217 0.000228289 0.003844391 18 8 -0.000888620 -0.000434735 0.003732342 19 8 0.004499403 -0.000041710 0.009612450 20 1 -0.009318186 0.008799343 0.005876643 21 1 -0.009550470 -0.008868559 0.006186203 22 1 0.001864837 -0.001733779 -0.004295490 23 1 0.001861894 0.001770063 -0.004305038 ------------------------------------------------------------------- Cartesian Forces: Max 0.019302575 RMS 0.006712169 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 6 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 Eigenvalues --- -0.24978 0.00062 0.00248 0.00319 0.00473 Eigenvalues --- 0.00730 0.00902 0.01039 0.01485 0.01666 Eigenvalues --- 0.01857 0.02424 0.03444 0.03934 0.04233 Eigenvalues --- 0.04671 0.04779 0.05206 0.05417 0.05528 Eigenvalues --- 0.05575 0.06198 0.06547 0.07447 0.08445 Eigenvalues --- 0.08799 0.10339 0.10922 0.11283 0.12931 Eigenvalues --- 0.15167 0.16009 0.17728 0.19866 0.21559 Eigenvalues --- 0.22098 0.23174 0.25766 0.26803 0.27161 Eigenvalues --- 0.28824 0.36913 0.43376 0.45147 0.58529 Eigenvalues --- 0.62256 0.63790 0.71021 0.75625 0.76064 Eigenvalues --- 0.82135 0.82986 0.87936 0.94907 0.96316 Eigenvalues --- 0.96443 0.97615 1.06603 1.19593 1.32430 Eigenvalues --- 1.35555 2.26297 2.40314 Eigenvectors required to have negative eigenvalues: X3 X2 X13 X14 Z13 1 0.40630 0.40035 -0.37169 -0.36809 0.30545 Z14 Z3 Z2 Y14 Y13 1 0.30356 -0.19340 -0.19143 -0.15227 0.15147 RFO step: Lambda0=1.348654185D-04 Lambda=-1.79200381D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.503 TrRot= -0.001452 0.000105 0.002852 -0.012347 -0.001240 0.012340 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.82777 -0.00070 0.00000 0.00296 -0.00191 -1.82968 Y1 -1.43323 0.00150 0.00000 -0.00074 -0.00058 -1.43380 Z1 2.74239 0.00393 0.00000 0.00362 0.00423 2.74662 X2 -2.52588 -0.00549 0.00000 0.00037 -0.00144 -2.52733 Y2 -2.58711 0.00278 0.00000 0.00993 0.01006 -2.57706 Z2 0.28474 -0.01150 0.00000 -0.00764 -0.00788 0.27686 X3 -2.52966 -0.00557 0.00000 -0.00140 -0.00317 -2.53283 Y3 2.58129 -0.00269 0.00000 -0.00857 -0.00845 2.57284 Z3 0.27511 -0.01142 0.00000 -0.00575 -0.00607 0.26903 X4 -1.82004 -0.00074 0.00000 0.00167 -0.00317 -1.82322 Y4 1.44078 -0.00156 0.00000 0.00003 0.00019 1.44097 Z4 2.73545 0.00390 0.00000 0.00431 0.00488 2.74033 X5 -3.38532 0.00145 0.00000 0.04187 0.03536 -3.34996 Y5 -2.12480 0.00146 0.00000 0.00342 0.00361 -2.12119 Z5 4.02046 0.00708 0.00000 0.05320 0.05193 4.07239 X6 -0.00664 0.00074 0.00000 0.02476 0.01897 0.01233 Y6 -2.18141 -0.00008 0.00000 0.00155 0.00170 -2.17970 Z6 3.52741 -0.00341 0.00000 -0.04409 -0.04118 3.48623 X7 -3.36046 0.00136 0.00000 0.03913 0.03264 -3.32783 Y7 2.15062 -0.00159 0.00000 -0.00686 -0.00667 2.14395 Z7 4.02364 0.00703 0.00000 0.05294 0.05163 4.07528 X8 0.01187 0.00065 0.00000 0.02187 0.01615 0.02802 Y8 2.18341 0.00005 0.00000 -0.00157 -0.00141 2.18199 Z8 3.50127 -0.00335 0.00000 -0.04180 -0.03894 3.46233 X9 -4.34416 0.00741 0.00000 0.01372 0.01374 -4.33042 Y9 -1.34463 0.01287 0.00000 0.00820 0.00832 -1.33631 Z9 -1.18068 0.00518 0.00000 -0.01240 -0.01490 -1.19558 X10 -4.34781 0.00737 0.00000 0.01327 0.01331 -4.33449 Y10 1.32889 -0.01278 0.00000 -0.00666 -0.00654 1.32235 Z10 -1.18315 0.00521 0.00000 -0.01193 -0.01448 -1.19762 X11 -2.35266 0.00352 0.00000 0.04259 0.04100 -2.31166 Y11 4.66425 -0.00418 0.00000 -0.01936 -0.01924 4.64501 Z11 0.18694 -0.00439 0.00000 -0.04506 -0.04514 0.14179 X12 -2.34071 0.00359 0.00000 0.04448 0.04280 -2.29791 Y12 -4.66965 0.00423 0.00000 0.02075 0.02088 -4.64877 Z12 0.20532 -0.00449 0.00000 -0.04804 -0.04796 0.15736 X13 0.74982 -0.01014 0.00000 -0.01781 -0.01674 0.73308 Y13 1.31808 0.01930 0.00000 0.00691 0.00698 1.32506 Z13 -2.02415 -0.01042 0.00000 -0.00400 -0.00026 -2.02441 X14 0.75376 -0.01034 0.00000 -0.02083 -0.01976 0.73400 Y14 -1.30799 -0.01930 0.00000 -0.00765 -0.00758 -1.31557 Z14 -2.04031 -0.01004 0.00000 0.00004 0.00382 -2.03649 X15 2.79817 0.00979 0.00000 0.00677 0.00575 2.80393 Y15 2.15507 0.00455 0.00000 -0.00183 -0.00175 2.15332 Z15 -0.33642 0.00296 0.00000 -0.00681 -0.00051 -0.33692 X16 2.79722 0.00959 0.00000 0.00566 0.00464 2.80186 Y16 -2.16207 -0.00429 0.00000 0.00240 0.00248 -2.15959 Z16 -0.35645 0.00305 0.00000 -0.00398 0.00238 -0.35407 X17 3.73738 -0.00096 0.00000 -0.01342 -0.01513 3.72225 Y17 4.18971 0.00023 0.00000 -0.00088 -0.00080 4.18891 Z17 0.20700 0.00384 0.00000 0.02429 0.03170 0.23870 X18 3.73105 -0.00089 0.00000 -0.01346 -0.01519 3.71586 Y18 -4.20123 -0.00043 0.00000 0.00102 0.00110 -4.20013 Z18 0.17821 0.00373 0.00000 0.02446 0.03199 0.21020 X19 4.00801 0.00450 0.00000 -0.00179 -0.00405 4.00396 Y19 -0.00778 -0.00004 0.00000 0.00028 0.00036 -0.00742 Z19 0.64050 0.00961 0.00000 0.00944 0.01726 0.65777 X20 0.37170 -0.00932 0.00000 -0.11844 -0.11528 0.25642 Y20 2.35583 0.00880 0.00000 0.07753 0.07757 2.43341 Z20 -3.77485 0.00588 0.00000 0.06648 0.06961 -3.70523 X21 0.37960 -0.00955 0.00000 -0.12425 -0.12109 0.25851 Y21 -2.32548 -0.00887 0.00000 -0.08196 -0.08191 -2.40740 Z21 -3.80430 0.00619 0.00000 0.07203 0.07524 -3.72906 X22 -5.66129 0.00186 0.00000 0.04454 0.04612 -5.61517 Y22 2.40900 -0.00173 0.00000 -0.01736 -0.01725 2.39175 Z22 -2.36919 -0.00430 0.00000 -0.05942 -0.06357 -2.43276 X23 -5.65252 0.00186 0.00000 0.04491 0.04645 -5.60607 Y23 -2.43154 0.00177 0.00000 0.01881 0.01892 -2.41263 Z23 -2.36616 -0.00431 0.00000 -0.05970 -0.06377 -2.42993 Item Value Threshold Converged? Maximum Force 0.019303 0.000450 NO RMS Force 0.006712 0.000300 NO Maximum Displacement 0.121093 0.001800 NO RMS Displacement 0.035991 0.001200 NO Predicted change in Energy=-7.503311D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.968223 -0.758736 1.453446 2 6 0 -1.337404 -1.363720 0.146509 3 6 0 -1.340313 1.361489 0.142367 4 6 0 -0.964805 0.762531 1.450119 5 1 0 -1.772724 -1.122483 2.155017 6 1 0 0.006527 -1.153448 1.844834 7 1 0 -1.761010 1.134527 2.156543 8 1 0 0.014826 1.154662 1.832185 9 6 0 -2.291559 -0.707147 -0.632676 10 6 0 -2.293716 0.699760 -0.633755 11 1 0 -1.223280 2.458035 0.075034 12 1 0 -1.216002 -2.460023 0.083270 13 6 0 0.387931 0.701192 -1.071271 14 6 0 0.388418 -0.696170 -1.077664 15 6 0 1.483773 1.139488 -0.178293 16 6 0 1.482680 -1.142805 -0.187365 17 8 0 1.969731 2.216674 0.126313 18 8 0 1.966348 -2.222612 0.111233 19 8 0 2.118806 -0.003925 0.348074 20 1 0 0.135694 1.287703 -1.960725 21 1 0 0.136796 -1.273939 -1.973335 22 1 0 -2.971418 1.265658 -1.287360 23 1 0 -2.966606 -1.276706 -1.285862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486736 0.000000 3 C 2.520464 2.725214 0.000000 4 C 1.521274 2.521740 1.486598 0.000000 5 H 1.127712 2.069251 3.226121 2.168615 0.000000 6 H 1.122105 2.175931 3.322241 2.184093 1.806352 7 H 2.169632 3.234334 2.070122 1.127545 2.257041 8 H 2.184244 3.318475 2.175929 1.122238 2.912893 9 C 2.470988 1.395933 2.405164 2.873719 2.865820 10 C 2.870636 2.404432 1.396147 2.472342 3.371832 11 H 3.508945 3.824127 1.104828 2.198273 4.177120 12 H 2.198444 1.104815 3.823990 3.509449 2.528060 13 C 3.216324 2.953579 2.212631 2.862004 4.289889 14 C 2.872440 2.218713 2.951431 3.216941 3.911841 15 C 3.504014 3.785577 2.850890 2.964685 4.600611 16 C 2.974340 2.848360 3.788074 3.507398 4.010589 17 O 4.387017 4.874092 3.418771 3.532491 5.410321 18 O 3.543469 3.413754 4.876552 4.392647 4.400908 19 O 3.364719 3.719551 3.724537 3.363125 4.433984 20 H 4.130752 3.693305 2.570416 3.622260 5.137158 21 H 3.637214 2.583614 3.688296 4.132889 4.551097 22 H 3.952591 3.411687 2.171130 3.431243 4.357756 23 H 3.430107 2.171072 3.412439 3.956171 3.645378 6 7 8 9 10 6 H 0.000000 7 H 2.907952 0.000000 8 H 2.308159 1.805328 0.000000 9 C 3.408583 3.384226 3.855033 0.000000 10 C 3.856022 2.873771 3.408396 1.406909 0.000000 11 H 4.205643 2.524581 2.513816 3.414740 2.177096 12 H 2.510941 4.185246 4.199951 2.177608 3.414648 13 C 3.476899 3.901860 2.962246 3.058667 2.717103 14 C 2.982606 4.293202 3.468771 2.716691 3.056062 15 C 3.396006 3.997512 2.489992 4.227251 3.830174 16 C 2.511767 4.604527 3.392864 3.825308 4.225574 17 O 4.262066 4.383070 2.803484 5.223349 4.588650 18 O 2.826549 5.417275 4.263342 4.580371 5.219521 19 O 2.832563 4.429402 2.823409 4.572494 4.574878 20 H 4.523073 4.535730 3.797167 3.410967 2.829939 21 H 3.822290 5.143760 4.516078 2.831170 3.405488 22 H 4.952865 3.652773 4.319900 2.186956 1.098508 23 H 4.319256 4.372375 4.952041 1.098517 2.187337 11 12 13 14 15 11 H 0.000000 12 H 4.918071 0.000000 13 C 2.645093 3.728115 0.000000 14 C 3.724955 2.652001 1.397376 0.000000 15 C 3.021734 4.507070 1.479994 2.319119 0.000000 16 C 4.511887 3.015160 2.319502 1.479705 2.282311 17 O 3.202531 5.658819 2.496595 3.526297 1.220356 18 O 5.664229 3.191316 3.526803 2.496671 3.408874 19 O 4.159968 4.150118 2.346840 2.346524 1.409867 20 H 2.713080 4.477772 1.094874 2.186188 2.239721 21 H 4.469145 2.732485 2.185848 1.095152 3.295627 22 H 2.516718 4.340600 3.413289 3.896311 4.592895 23 H 4.340452 2.517811 3.900134 3.411239 5.183684 16 17 18 19 20 16 C 0.000000 17 O 3.409062 0.000000 18 O 1.220278 4.439312 0.000000 19 O 1.410105 2.236618 2.236494 0.000000 20 H 3.296445 2.929575 4.468402 3.306296 0.000000 21 H 2.240154 4.466828 2.931324 3.306091 2.561673 22 H 5.181667 5.226649 6.205290 5.495168 3.179316 23 H 4.584841 6.210102 5.213506 5.491004 4.081164 21 22 23 21 H 0.000000 22 H 4.071991 0.000000 23 H 3.178636 2.542369 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.020988 -0.752796 1.419862 2 6 0 -1.381521 -1.362627 0.112763 3 6 0 -1.384923 1.362548 0.098647 4 6 0 -1.017838 0.768449 1.411000 5 1 0 -1.829978 -1.114151 2.117494 6 1 0 -0.048736 -1.145867 1.819038 7 1 0 -1.818705 1.142852 2.110853 8 1 0 -0.040794 1.162183 1.798012 9 6 0 -2.330698 -0.709108 -0.675021 10 6 0 -2.333116 0.697785 -0.681254 11 1 0 -1.267662 2.458866 0.028075 12 1 0 -1.259500 -2.459127 0.054322 13 6 0 0.351327 0.698194 -1.101273 14 6 0 0.352122 -0.699181 -1.102559 15 6 0 1.441238 1.139983 -0.202774 16 6 0 1.440639 -1.142327 -0.203516 17 8 0 1.924993 2.218378 0.101058 18 8 0 1.922554 -2.220933 0.102172 19 8 0 2.073041 -0.001364 0.331897 20 1 0 0.104784 1.281399 -1.994490 21 1 0 0.106457 -1.280271 -1.997735 22 1 0 -3.006649 1.261147 -1.341327 23 1 0 -3.001362 -1.281194 -1.330511 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2214741 0.8602502 0.6618838 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6006285800 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.437219709748E-01 A.U. after 14 cycles Convg = 0.9345D-08 -V/T = 0.9991 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.65D-01 Max=5.05D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.24D-02 Max=4.19D-01 LinEq1: Iter= 2 NonCon= 72 RMS=9.90D-03 Max=1.31D-01 LinEq1: Iter= 3 NonCon= 72 RMS=3.21D-03 Max=5.26D-02 LinEq1: Iter= 4 NonCon= 72 RMS=6.35D-04 Max=5.97D-03 LinEq1: Iter= 5 NonCon= 72 RMS=9.03D-05 Max=1.17D-03 LinEq1: Iter= 6 NonCon= 72 RMS=1.47D-05 Max=1.70D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.23D-06 Max=2.18D-05 LinEq1: Iter= 8 NonCon= 54 RMS=2.74D-07 Max=2.24D-06 LinEq1: Iter= 9 NonCon= 9 RMS=4.59D-08 Max=7.65D-07 LinEq1: Iter= 10 NonCon= 2 RMS=1.01D-08 Max=1.11D-07 LinEq1: Iter= 11 NonCon= 0 RMS=1.64D-09 Max=2.56D-08 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 103.37 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000379047 0.000649696 0.002203390 2 6 -0.002849833 0.001273461 -0.005715496 3 6 -0.002909718 -0.001211535 -0.005672879 4 6 -0.000423843 -0.000687009 0.002191224 5 1 0.001559667 0.000864711 0.004299863 6 1 0.000552690 0.000054540 -0.002500439 7 1 0.001455581 -0.000979843 0.004276782 8 1 0.000474476 -0.000055813 -0.002424700 9 6 0.003748939 0.006254268 0.002134931 10 6 0.003723911 -0.006178588 0.002152850 11 1 0.002487481 -0.002627340 -0.002980192 12 1 0.002550584 0.002689197 -0.003075107 13 6 -0.005686990 0.010408293 -0.006381434 14 6 -0.005808701 -0.010456251 -0.006226231 15 6 0.005054519 0.002581844 0.001551911 16 6 0.004905043 -0.002420625 0.001623319 17 8 -0.000879184 -0.000164240 0.002433050 18 8 -0.000827990 0.000028809 0.002402236 19 8 0.002168130 -0.000009814 0.005107214 20 1 -0.006262642 0.005039085 0.005212159 21 1 -0.006445831 -0.005100551 0.005549228 22 1 0.001895347 -0.001286570 -0.003075808 23 1 0.001897414 0.001334276 -0.003085871 ------------------------------------------------------------------- Cartesian Forces: Max 0.010456251 RMS 0.003816065 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 7 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.24993 0.00076 0.00296 0.00404 0.00501 Eigenvalues --- 0.00756 0.00945 0.01082 0.01547 0.01679 Eigenvalues --- 0.02169 0.02527 0.03530 0.03902 0.04258 Eigenvalues --- 0.04704 0.04730 0.05242 0.05502 0.05532 Eigenvalues --- 0.05543 0.06225 0.06566 0.07503 0.08468 Eigenvalues --- 0.08815 0.10312 0.11076 0.11448 0.12958 Eigenvalues --- 0.15260 0.16053 0.17573 0.19933 0.21582 Eigenvalues --- 0.22291 0.23142 0.25761 0.26705 0.27037 Eigenvalues --- 0.28879 0.35608 0.43456 0.45003 0.57353 Eigenvalues --- 0.62949 0.63712 0.71051 0.75886 0.76257 Eigenvalues --- 0.79967 0.82809 0.87590 0.94228 0.95466 Eigenvalues --- 0.95719 0.96505 1.08529 1.21509 1.34336 Eigenvalues --- 1.34851 2.25366 2.39411 Eigenvectors required to have negative eigenvalues: X3 X2 X13 X14 Z13 1 0.40615 0.40212 -0.36876 -0.36597 0.31029 Z14 Z3 Z2 Y14 Y13 1 0.30917 -0.19154 -0.19059 -0.15475 0.15351 RFO step: Lambda0=1.585387669D-05 Lambda=-9.75515623D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.564 TrRot= -0.003071 0.000108 0.002605 -0.050798 -0.000999 0.050785 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.82968 -0.00038 0.00000 0.00901 0.00318 -1.82650 Y1 -1.43380 0.00065 0.00000 -0.00098 -0.00071 -1.43452 Z1 2.74662 0.00220 0.00000 0.00215 0.00301 2.74963 X2 -2.52733 -0.00285 0.00000 0.00142 -0.00195 -2.52928 Y2 -2.57706 0.00127 0.00000 0.00731 0.00747 -2.56959 Z2 0.27686 -0.00572 0.00000 -0.00331 -0.00310 0.27376 X3 -2.53283 -0.00291 0.00000 0.00022 -0.00309 -2.53591 Y3 2.57284 -0.00121 0.00000 -0.00584 -0.00569 2.56715 Z3 0.26903 -0.00567 0.00000 -0.00109 -0.00114 0.26789 X4 -1.82322 -0.00042 0.00000 0.00690 0.00110 -1.82211 Y4 1.44097 -0.00069 0.00000 -0.00008 0.00019 1.44117 Z4 2.74033 0.00219 0.00000 0.00344 0.00416 2.74449 X5 -3.34996 0.00156 0.00000 0.05171 0.04450 -3.30546 Y5 -2.12119 0.00086 0.00000 -0.00123 -0.00087 -2.12205 Z5 4.07239 0.00430 0.00000 0.04936 0.04877 4.12117 X6 0.01233 0.00055 0.00000 0.03149 0.02496 0.03730 Y6 -2.17970 0.00005 0.00000 0.00404 0.00433 -2.17538 Z6 3.48623 -0.00250 0.00000 -0.04691 -0.04416 3.44207 X7 -3.32783 0.00146 0.00000 0.04674 0.03958 -3.28825 Y7 2.14395 -0.00098 0.00000 -0.00400 -0.00365 2.14030 Z7 4.07528 0.00428 0.00000 0.04895 0.04817 4.12345 X8 0.02802 0.00047 0.00000 0.02686 0.02041 0.04842 Y8 2.18199 -0.00006 0.00000 -0.00352 -0.00324 2.17876 Z8 3.46233 -0.00242 0.00000 -0.04240 -0.03985 3.42248 X9 -4.33042 0.00375 0.00000 0.01722 0.01535 -4.31507 Y9 -1.33631 0.00625 0.00000 0.00575 0.00584 -1.33047 Z9 -1.19558 0.00213 0.00000 -0.01797 -0.01960 -1.21519 X10 -4.33449 0.00372 0.00000 0.01705 0.01521 -4.31928 Y10 1.32235 -0.00618 0.00000 -0.00346 -0.00336 1.31899 Z10 -1.19762 0.00215 0.00000 -0.01741 -0.01918 -1.21681 X11 -2.31166 0.00249 0.00000 0.03944 0.03632 -2.27534 Y11 4.64501 -0.00263 0.00000 -0.01563 -0.01549 4.62953 Z11 0.14179 -0.00298 0.00000 -0.03546 -0.03536 0.10643 X12 -2.29791 0.00255 0.00000 0.04066 0.03741 -2.26050 Y12 -4.64877 0.00269 0.00000 0.01724 0.01738 -4.63139 Z12 0.15736 -0.00308 0.00000 -0.03954 -0.03895 0.11841 X13 0.73308 -0.00569 0.00000 -0.02573 -0.02677 0.70631 Y13 1.32506 0.01041 0.00000 0.00447 0.00447 1.32953 Z13 -2.02441 -0.00638 0.00000 0.00547 0.00871 -2.01569 X14 0.73400 -0.00581 0.00000 -0.02780 -0.02887 0.70513 Y14 -1.31557 -0.01046 0.00000 -0.00574 -0.00575 -1.32132 Z14 -2.03649 -0.00623 0.00000 0.00885 0.01223 -2.02426 X15 2.80393 0.00505 0.00000 -0.00309 -0.00579 2.79814 Y15 2.15332 0.00258 0.00000 -0.00132 -0.00126 2.15206 Z15 -0.33692 0.00155 0.00000 -0.00476 0.00054 -0.33639 X16 2.80186 0.00491 0.00000 -0.00397 -0.00671 2.79515 Y16 -2.15959 -0.00242 0.00000 0.00172 0.00178 -2.15781 Z16 -0.35407 0.00162 0.00000 -0.00167 0.00384 -0.35023 X17 3.72225 -0.00088 0.00000 -0.02153 -0.02481 3.69744 Y17 4.18891 -0.00016 0.00000 -0.00086 -0.00078 4.18812 Z17 0.23870 0.00243 0.00000 0.02296 0.02904 0.26774 X18 3.71586 -0.00083 0.00000 -0.02174 -0.02510 3.69076 Y18 -4.20013 0.00003 0.00000 0.00113 0.00120 -4.19892 Z18 0.21020 0.00240 0.00000 0.02524 0.03174 0.24194 X19 4.00396 0.00217 0.00000 -0.00150 -0.00523 3.99874 Y19 -0.00742 -0.00001 0.00000 0.00046 0.00055 -0.00686 Z19 0.65777 0.00511 0.00000 -0.00300 0.00360 0.66136 X20 0.25642 -0.00626 0.00000 -0.11192 -0.11133 0.14509 Y20 2.43341 0.00504 0.00000 0.05961 0.05953 2.49294 Z20 -3.70523 0.00521 0.00000 0.07173 0.07436 -3.63087 X21 0.25851 -0.00645 0.00000 -0.11700 -0.11646 0.14205 Y21 -2.40740 -0.00510 0.00000 -0.06470 -0.06478 -2.47218 Z21 -3.72906 0.00555 0.00000 0.07786 0.08073 -3.64833 X22 -5.61517 0.00190 0.00000 0.05964 0.05910 -5.55606 Y22 2.39175 -0.00129 0.00000 -0.01273 -0.01268 2.37907 Z22 -2.43276 -0.00308 0.00000 -0.07053 -0.07358 -2.50634 X23 -5.60607 0.00190 0.00000 0.05959 0.05899 -5.54709 Y23 -2.41263 0.00133 0.00000 0.01546 0.01551 -2.39711 Z23 -2.42993 -0.00309 0.00000 -0.07116 -0.07397 -2.50389 Item Value Threshold Converged? Maximum Force 0.010456 0.000450 NO RMS Force 0.003816 0.000300 NO Maximum Displacement 0.116459 0.001800 NO RMS Displacement 0.035991 0.001200 NO Predicted change in Energy=-4.381212D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.966542 -0.759114 1.455040 2 6 0 -1.338437 -1.359769 0.144869 3 6 0 -1.341948 1.358477 0.141764 4 6 0 -0.964220 0.762632 1.452320 5 1 0 -1.749175 -1.122942 2.180827 6 1 0 0.019737 -1.151159 1.821467 7 1 0 -1.740067 1.132597 2.182034 8 1 0 0.025625 1.152949 1.811096 9 6 0 -2.283436 -0.704054 -0.643050 10 6 0 -2.285667 0.697981 -0.643906 11 1 0 -1.204057 2.449841 0.056322 12 1 0 -1.196205 -2.450827 0.062658 13 6 0 0.373763 0.703557 -1.066659 14 6 0 0.373141 -0.699211 -1.071192 15 6 0 1.480709 1.138819 -0.178010 16 6 0 1.479128 -1.141865 -0.185333 17 8 0 1.956600 2.216258 0.141681 18 8 0 1.953066 -2.221974 0.128029 19 8 0 2.116040 -0.003632 0.349977 20 1 0 0.076780 1.319206 -1.921376 21 1 0 0.075169 -1.308219 -1.930615 22 1 0 -2.940142 1.258949 -1.326299 23 1 0 -2.935392 -1.268497 -1.325004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488503 0.000000 3 C 2.519884 2.718250 0.000000 4 C 1.521749 2.520724 1.488377 0.000000 5 H 1.127676 2.090435 3.237446 2.168471 0.000000 6 H 1.122815 2.167749 3.312682 2.183355 1.805266 7 H 2.169201 3.243954 2.090986 1.127517 2.255559 8 H 2.183382 3.309189 2.167757 1.122881 2.909691 9 C 2.477745 1.394203 2.399243 2.877858 2.904338 10 C 2.875551 2.398697 1.394323 2.478823 3.403337 11 H 3.508592 3.813008 1.103354 2.202954 4.192309 12 H 2.203036 1.103357 3.812912 3.508745 2.560409 13 C 3.208549 2.942234 2.198379 2.852884 4.288255 14 C 2.860102 2.201054 2.940557 3.208369 3.906328 15 C 3.501148 3.780843 2.849193 2.962629 4.594761 16 C 2.969617 2.845204 3.783804 3.504136 4.002626 17 O 4.372929 4.862638 3.408256 3.515963 5.388984 18 O 3.524915 3.402598 4.865896 4.378605 4.373607 19 O 3.360688 3.716797 3.722415 3.360107 4.420944 20 H 4.099770 3.667303 2.504172 3.574252 5.111386 21 H 3.584597 2.511686 3.662546 4.100365 4.501834 22 H 3.962767 3.404038 2.172403 3.445478 4.403606 23 H 3.444486 2.172354 3.404624 3.965416 3.703937 6 7 8 9 10 6 H 0.000000 7 H 2.905591 0.000000 8 H 2.304139 1.804350 0.000000 9 C 3.402698 3.413156 3.847474 0.000000 10 C 3.848672 2.910757 3.402368 1.402037 0.000000 11 H 4.192924 2.557555 2.504652 3.406058 2.174675 12 H 2.502211 4.198627 4.187733 2.175158 3.406047 13 C 3.450592 3.899533 2.933365 3.036695 2.692827 14 C 2.949005 4.290064 3.443669 2.690861 3.033806 15 C 3.372884 3.992899 2.464551 4.216780 3.820601 16 C 2.481362 4.597915 3.371138 3.815504 4.215330 17 O 4.232330 4.359210 2.765183 5.207872 4.573745 18 O 2.784266 5.395491 4.235310 4.565807 5.204699 19 O 2.806526 4.417806 2.800425 4.564217 4.566737 20 H 4.484957 4.491518 3.736524 3.361297 2.756629 21 H 3.755777 5.115324 4.478862 2.754243 3.354699 22 H 4.947518 3.710060 4.318595 2.179787 1.099401 23 H 4.318198 4.415130 4.946327 1.099411 2.180155 11 12 13 14 15 11 H 0.000000 12 H 4.900679 0.000000 13 C 2.607702 3.700040 0.000000 14 C 3.698023 2.610866 1.402776 0.000000 15 C 2.996942 4.484345 1.484750 2.324401 0.000000 16 C 4.489792 2.988694 2.324683 1.484552 2.280696 17 O 3.170426 5.632771 2.500745 3.532474 1.220471 18 O 5.639010 3.158252 3.532735 2.500621 3.407596 19 O 4.138697 4.128230 2.354252 2.353986 1.409826 20 H 2.613459 4.446351 1.094424 2.210125 2.245637 21 H 4.439296 2.625849 2.209710 1.094662 3.321922 22 H 2.518701 4.328159 3.370139 3.857112 4.569127 23 H 4.328004 2.519579 3.860860 3.366734 5.158752 16 17 18 19 20 16 C 0.000000 17 O 3.407625 0.000000 18 O 1.220430 4.438255 0.000000 19 O 1.409889 2.235335 2.235366 0.000000 20 H 3.322242 2.931661 4.501163 3.326789 0.000000 21 H 2.246060 4.500682 2.932484 3.326890 2.627442 22 H 5.157098 5.200912 6.178623 5.474394 3.075641 23 H 4.561016 6.182740 5.188203 5.470137 4.015600 21 22 23 21 H 0.000000 22 H 4.005951 0.000000 23 H 3.071126 2.527451 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.003962 -0.753975 1.427467 2 6 0 -1.378065 -1.359106 0.119986 3 6 0 -1.382683 1.359113 0.107905 4 6 0 -1.002262 0.767753 1.419714 5 1 0 -1.785089 -1.115715 2.155917 6 1 0 -0.016841 -1.144414 1.793341 7 1 0 -1.776892 1.139820 2.149653 8 1 0 -0.011905 1.159649 1.775344 9 6 0 -2.324802 -0.706376 -0.668324 10 6 0 -2.327603 0.695648 -0.673809 11 1 0 -1.245394 2.450243 0.018599 12 1 0 -1.235546 -2.450374 0.041116 13 6 0 0.331029 0.700886 -1.101557 14 6 0 0.330967 -0.701890 -1.101453 15 6 0 1.439460 1.139524 -0.216425 16 6 0 1.438789 -1.141172 -0.216209 17 8 0 1.915512 2.218204 0.098812 18 8 0 1.913750 -2.220050 0.099834 19 8 0 2.076240 -0.000922 0.314144 20 1 0 0.032198 1.313588 -1.957746 21 1 0 0.031634 -1.313853 -1.958299 22 1 0 -2.983580 1.254096 -1.356826 23 1 0 -2.977804 -1.273330 -1.347187 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2216897 0.8654020 0.6653806 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.1494255907 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.480812549226E-01 A.U. after 14 cycles Convg = 0.8097D-08 -V/T = 0.9990 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.65D-01 Max=4.98D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.20D-02 Max=3.98D-01 LinEq1: Iter= 2 NonCon= 72 RMS=9.76D-03 Max=1.29D-01 LinEq1: Iter= 3 NonCon= 72 RMS=3.15D-03 Max=5.21D-02 LinEq1: Iter= 4 NonCon= 72 RMS=6.27D-04 Max=5.86D-03 LinEq1: Iter= 5 NonCon= 72 RMS=8.87D-05 Max=1.14D-03 LinEq1: Iter= 6 NonCon= 72 RMS=1.43D-05 Max=1.64D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.18D-06 Max=2.20D-05 LinEq1: Iter= 8 NonCon= 51 RMS=2.73D-07 Max=1.77D-06 LinEq1: Iter= 9 NonCon= 9 RMS=4.38D-08 Max=6.29D-07 LinEq1: Iter= 10 NonCon= 2 RMS=9.55D-09 Max=1.03D-07 LinEq1: Iter= 11 NonCon= 0 RMS=1.42D-09 Max=1.14D-08 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 102.82 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000139901 0.000176103 0.001183387 2 6 -0.001411339 0.000418627 -0.002370267 3 6 -0.001445400 -0.000389218 -0.002368024 4 6 -0.000182352 -0.000213233 0.001170582 5 1 0.001324674 0.000448202 0.002190410 6 1 0.000295143 0.000132467 -0.001572240 7 1 0.001210907 -0.000535221 0.002192762 8 1 0.000248550 -0.000110738 -0.001491546 9 6 0.001532874 0.002576998 0.000544227 10 6 0.001532880 -0.002516158 0.000558657 11 1 0.001421663 -0.001443759 -0.001612615 12 1 0.001453344 0.001492610 -0.001685878 13 6 -0.002921838 0.005101640 -0.003572063 14 6 -0.002981350 -0.005174676 -0.003558191 15 6 0.002174896 0.001370761 0.000701527 16 6 0.002093376 -0.001293433 0.000749936 17 8 -0.000730097 -0.000296249 0.001297397 18 8 -0.000704223 0.000231010 0.001320074 19 8 0.000882655 -0.000000834 0.002280706 20 1 -0.003413610 0.002225261 0.003699886 21 1 -0.003499927 -0.002250071 0.003974751 22 1 0.001630254 -0.000855130 -0.001811504 23 1 0.001628820 0.000905044 -0.001821976 ------------------------------------------------------------------- Cartesian Forces: Max 0.005174676 RMS 0.001962340 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 8 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.25374 0.00081 0.00338 0.00489 0.00539 Eigenvalues --- 0.00789 0.00974 0.01134 0.01589 0.01699 Eigenvalues --- 0.02497 0.02678 0.03643 0.03893 0.04286 Eigenvalues --- 0.04693 0.04743 0.05269 0.05529 0.05542 Eigenvalues --- 0.05557 0.06241 0.06593 0.07550 0.08480 Eigenvalues --- 0.08872 0.10230 0.11195 0.11565 0.12982 Eigenvalues --- 0.15360 0.16114 0.17452 0.19955 0.21619 Eigenvalues --- 0.22440 0.23126 0.25760 0.26598 0.26952 Eigenvalues --- 0.29003 0.34689 0.43515 0.44838 0.56594 Eigenvalues --- 0.63492 0.63683 0.70968 0.76202 0.76566 Eigenvalues --- 0.78354 0.82556 0.87135 0.93867 0.94985 Eigenvalues --- 0.95408 0.95960 1.09321 1.22697 1.34690 Eigenvalues --- 1.35330 2.24758 2.38814 Eigenvectors required to have negative eigenvalues: X3 X2 X13 X14 Z13 1 0.40655 0.40421 -0.36423 -0.36235 0.31420 Z14 Z3 Z2 Y14 Y13 1 0.31384 -0.18893 -0.18879 -0.15685 0.15553 RFO step: Lambda0=2.503892266D-07 Lambda=-3.98656507D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.737 TrRot= -0.005133 0.000161 0.002486 -0.153160 -0.000786 0.153157 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.82650 -0.00014 0.00000 0.01554 0.00826 -1.81823 Y1 -1.43452 0.00018 0.00000 -0.00142 -0.00092 -1.43544 Z1 2.74963 0.00118 0.00000 0.00282 0.00408 2.75370 X2 -2.52928 -0.00141 0.00000 0.00174 -0.00361 -2.53289 Y2 -2.56959 0.00042 0.00000 0.00527 0.00547 -2.56412 Z2 0.27376 -0.00237 0.00000 0.00174 0.00257 0.27633 X3 -2.53591 -0.00145 0.00000 0.00235 -0.00298 -2.53890 Y3 2.56715 -0.00039 0.00000 -0.00385 -0.00365 2.56350 Z3 0.26789 -0.00237 0.00000 0.00453 0.00474 0.27264 X4 -1.82211 -0.00018 0.00000 0.01211 0.00485 -1.81727 Y4 1.44117 -0.00021 0.00000 -0.00078 -0.00029 1.44088 Z4 2.74449 0.00117 0.00000 0.00516 0.00607 2.75056 X5 -3.30546 0.00132 0.00000 0.06397 0.05559 -3.24987 Y5 -2.12205 0.00045 0.00000 -0.00650 -0.00583 -2.12788 Z5 4.12117 0.00219 0.00000 0.04956 0.04979 4.17095 X6 0.03730 0.00030 0.00000 0.03915 0.03137 0.06867 Y6 -2.17538 0.00013 0.00000 0.00651 0.00708 -2.16829 Z6 3.44207 -0.00157 0.00000 -0.04923 -0.04643 3.39565 X7 -3.28825 0.00121 0.00000 0.05432 0.04595 -3.24230 Y7 2.14030 -0.00054 0.00000 -0.00242 -0.00175 2.13855 Z7 4.12345 0.00219 0.00000 0.04825 0.04796 4.17141 X8 0.04842 0.00025 0.00000 0.03149 0.02374 0.07216 Y8 2.17876 -0.00011 0.00000 -0.00561 -0.00505 2.17371 Z8 3.42248 -0.00149 0.00000 -0.04007 -0.03779 3.38469 X9 -4.31507 0.00153 0.00000 0.02275 0.01858 -4.29649 Y9 -1.33047 0.00258 0.00000 0.00523 0.00526 -1.32521 Z9 -1.21519 0.00054 0.00000 -0.02203 -0.02272 -1.23791 X10 -4.31928 0.00153 0.00000 0.02358 0.01941 -4.29987 Y10 1.31899 -0.00252 0.00000 -0.00128 -0.00125 1.31774 Z10 -1.21681 0.00056 0.00000 -0.02139 -0.02240 -1.23921 X11 -2.27534 0.00142 0.00000 0.03197 0.02679 -2.24855 Y11 4.62953 -0.00144 0.00000 -0.01144 -0.01126 4.61827 Z11 0.10643 -0.00161 0.00000 -0.01941 -0.01922 0.08721 X12 -2.26050 0.00145 0.00000 0.02978 0.02456 -2.23594 Y12 -4.63139 0.00149 0.00000 0.01291 0.01309 -4.61830 Z12 0.11841 -0.00169 0.00000 -0.02499 -0.02368 0.09473 X13 0.70631 -0.00292 0.00000 -0.03271 -0.03628 0.67002 Y13 1.32953 0.00510 0.00000 0.00296 0.00287 1.33240 Z13 -2.01569 -0.00357 0.00000 0.00842 0.01127 -2.00443 X14 0.70513 -0.00298 0.00000 -0.03356 -0.03713 0.66801 Y14 -1.32132 -0.00517 0.00000 -0.00542 -0.00551 -1.32682 Z14 -2.02426 -0.00356 0.00000 0.01145 0.01461 -2.00965 X15 2.79814 0.00217 0.00000 -0.01378 -0.01864 2.77949 Y15 2.15206 0.00137 0.00000 -0.00064 -0.00052 2.15153 Z15 -0.33639 0.00070 0.00000 -0.00471 -0.00032 -0.33671 X16 2.79515 0.00209 0.00000 -0.01401 -0.01888 2.77627 Y16 -2.15781 -0.00129 0.00000 0.00111 0.00122 -2.15659 Z16 -0.35023 0.00075 0.00000 -0.00070 0.00420 -0.34603 X17 3.69744 -0.00073 0.00000 -0.03355 -0.03890 3.65854 Y17 4.18812 -0.00030 0.00000 0.00005 0.00023 4.18836 Z17 0.26774 0.00130 0.00000 0.02232 0.02715 0.29488 X18 3.69076 -0.00070 0.00000 -0.03341 -0.03877 3.65199 Y18 -4.19892 0.00023 0.00000 0.00100 0.00119 -4.19774 Z18 0.24194 0.00132 0.00000 0.02839 0.03422 0.27616 X19 3.99874 0.00088 0.00000 -0.00508 -0.01072 3.98802 Y19 -0.00686 0.00000 0.00000 0.00100 0.00122 -0.00564 Z19 0.66136 0.00228 0.00000 -0.01221 -0.00662 0.65474 X20 0.14509 -0.00341 0.00000 -0.09908 -0.10143 0.04366 Y20 2.49294 0.00223 0.00000 0.04139 0.04113 2.53407 Z20 -3.63087 0.00370 0.00000 0.06370 0.06592 -3.56495 X21 0.14205 -0.00350 0.00000 -0.10150 -0.10386 0.03819 Y21 -2.47218 -0.00225 0.00000 -0.04795 -0.04822 -2.52040 Z21 -3.64833 0.00397 0.00000 0.07016 0.07298 -3.57536 X22 -5.55606 0.00163 0.00000 0.08015 0.07704 -5.47902 Y22 2.37907 -0.00086 0.00000 -0.00825 -0.00838 2.37069 Z22 -2.50634 -0.00181 0.00000 -0.08098 -0.08303 -2.58937 X23 -5.54709 0.00163 0.00000 0.07819 0.07506 -5.47202 Y23 -2.39711 0.00091 0.00000 0.01400 0.01387 -2.38325 Z23 -2.50389 -0.00182 0.00000 -0.08188 -0.08335 -2.58725 Item Value Threshold Converged? Maximum Force 0.005175 0.000450 NO RMS Force 0.001962 0.000300 NO Maximum Displacement 0.103857 0.001800 NO RMS Displacement 0.035935 0.001200 NO Predicted change in Energy=-2.034524D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.962168 -0.759603 1.457196 2 6 0 -1.340348 -1.356874 0.146229 3 6 0 -1.343527 1.356546 0.144274 4 6 0 -0.961656 0.762479 1.455531 5 1 0 -1.719757 -1.126028 2.207172 6 1 0 0.036338 -1.147411 1.796898 7 1 0 -1.715749 1.131673 2.207414 8 1 0 0.038186 1.150279 1.791099 9 6 0 -2.273606 -0.701272 -0.655072 10 6 0 -2.275394 0.697319 -0.655759 11 1 0 -1.189883 2.443883 0.046151 12 1 0 -1.183208 -2.443901 0.050128 13 6 0 0.354562 0.705078 -1.060698 14 6 0 0.353493 -0.702125 -1.063459 15 6 0 1.470844 1.138543 -0.178177 16 6 0 1.469136 -1.141221 -0.183111 17 8 0 1.936018 2.216382 0.156046 18 8 0 1.932550 -2.221347 0.146138 19 8 0 2.110369 -0.002985 0.346473 20 1 0 0.023104 1.340970 -1.886492 21 1 0 0.020210 -1.333736 -1.891997 22 1 0 -2.899374 1.254515 -1.370235 23 1 0 -2.895669 -1.261160 -1.369111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489425 0.000000 3 C 2.519382 2.713423 0.000000 4 C 1.522083 2.519789 1.489341 0.000000 5 H 1.127241 2.108252 3.249658 2.169364 0.000000 6 H 1.123747 2.159595 3.302272 2.181790 1.803511 7 H 2.169709 3.253041 2.108475 1.127071 2.257705 8 H 2.181707 3.300268 2.159564 1.123690 2.906038 9 C 2.486955 1.393867 2.395541 2.884168 2.946117 10 C 2.883013 2.395246 1.393918 2.487509 3.439434 11 H 3.507880 3.805051 1.102514 2.205801 4.206548 12 H 2.205802 1.102523 3.804992 3.507866 2.584089 13 C 3.196695 2.929341 2.181713 2.840270 4.281906 14 C 2.843936 2.182004 2.928587 3.196873 3.895522 15 C 3.492413 3.772950 2.841160 2.954232 4.582370 16 C 2.957614 2.836931 3.775857 3.495422 3.985314 17 O 4.353040 4.847972 3.390409 3.492708 5.361298 18 O 3.497852 3.385141 4.851186 4.358229 4.334390 19 O 3.353605 3.712219 3.717339 3.354592 4.403783 20 H 4.069818 3.642708 2.447843 3.531788 5.087410 21 H 3.537201 2.450718 3.639202 4.069905 4.458006 22 H 3.975400 3.398467 2.173662 3.461475 4.456044 23 H 3.460925 2.173578 3.398803 3.976698 3.767072 6 7 8 9 10 6 H 0.000000 7 H 2.903887 0.000000 8 H 2.297698 1.802763 0.000000 9 C 3.398093 3.444520 3.841403 0.000000 10 C 3.842221 2.949513 3.397785 1.398592 0.000000 11 H 4.179250 2.582535 2.495278 3.399731 2.172901 12 H 2.493870 4.209776 4.176232 2.173253 3.399766 13 C 3.420356 3.892136 2.903626 3.008258 2.660959 14 C 2.912132 4.282895 3.417502 2.658652 3.005946 15 C 3.344296 3.980637 2.435302 4.199197 3.802245 16 C 2.444052 4.585210 3.346057 3.797949 4.198229 17 O 4.197176 4.326673 2.722451 5.185706 4.550007 18 O 2.733856 5.366721 4.202662 4.543601 5.183478 19 O 2.777598 4.403378 2.776852 4.550817 4.553001 20 H 4.445175 4.452807 3.682563 3.310895 2.685532 21 H 3.693633 5.088906 4.442505 2.681713 3.305036 22 H 4.941497 3.770363 4.316731 2.174431 1.100134 23 H 4.316622 4.461995 4.940595 1.100132 2.174685 11 12 13 14 15 11 H 0.000000 12 H 4.887791 0.000000 13 C 2.575630 3.676240 0.000000 14 C 3.675678 2.575910 1.407206 0.000000 15 C 2.972156 4.464305 1.487556 2.328144 0.000000 16 C 4.469443 2.964171 2.328358 1.487439 2.279769 17 O 3.136095 5.608835 2.503100 3.536843 1.220586 18 O 5.614620 3.125172 3.537013 2.502914 3.406936 19 O 4.119348 4.110176 2.358886 2.358669 1.409729 20 H 2.534338 4.419382 1.093691 2.227281 2.248393 21 H 4.414878 2.540183 2.227019 1.093840 3.339713 22 H 2.518552 4.317515 3.314482 3.808372 4.531364 23 H 4.317409 2.519055 3.811196 3.311042 5.122826 16 17 18 19 20 16 C 0.000000 17 O 3.406832 0.000000 18 O 1.220586 4.437742 0.000000 19 O 1.409688 2.234335 2.234476 0.000000 20 H 3.339729 2.932157 4.524121 3.339016 0.000000 21 H 2.248720 4.524173 2.932387 3.339223 2.674714 22 H 5.121786 5.160982 6.142353 5.442970 2.968986 23 H 4.524656 6.145291 5.150693 5.439362 3.944364 21 22 23 21 H 0.000000 22 H 3.936400 0.000000 23 H 2.963280 2.515678 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.982061 -0.756073 1.435041 2 6 0 -1.373291 -1.356795 0.129492 3 6 0 -1.378239 1.356610 0.120925 4 6 0 -0.982547 0.766001 1.429644 5 1 0 -1.731676 -1.121125 2.193649 6 1 0 0.020130 -1.142427 1.765424 7 1 0 -1.729121 1.136572 2.188322 8 1 0 0.020437 1.155242 1.753981 9 6 0 -2.315145 -0.703740 -0.663790 10 6 0 -2.317842 0.694844 -0.667884 11 1 0 -1.226311 2.443798 0.018568 12 1 0 -1.216444 -2.443957 0.034444 13 6 0 0.307813 0.703238 -1.099815 14 6 0 0.307624 -0.703968 -1.099119 15 6 0 1.432815 1.139559 -0.229863 16 6 0 1.432526 -1.140210 -0.229198 17 8 0 1.900699 2.218504 0.096927 18 8 0 1.899991 -2.219237 0.097921 19 8 0 2.078427 -0.000280 0.290988 20 1 0 -0.032512 1.336895 -1.923718 21 1 0 -0.033738 -1.337818 -1.922644 22 1 0 -2.949482 1.249897 -1.377279 23 1 0 -2.944143 -1.265765 -1.370034 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2213272 0.8733561 0.6704905 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.9112497252 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.500960784223E-01 A.U. after 14 cycles Convg = 0.6541D-08 -V/T = 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.64D-01 Max=4.91D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.16D-02 Max=3.75D-01 LinEq1: Iter= 2 NonCon= 72 RMS=9.60D-03 Max=1.26D-01 LinEq1: Iter= 3 NonCon= 72 RMS=3.09D-03 Max=5.15D-02 LinEq1: Iter= 4 NonCon= 72 RMS=6.17D-04 Max=5.61D-03 LinEq1: Iter= 5 NonCon= 72 RMS=8.71D-05 Max=1.10D-03 LinEq1: Iter= 6 NonCon= 72 RMS=1.40D-05 Max=1.55D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.14D-06 Max=2.16D-05 LinEq1: Iter= 8 NonCon= 51 RMS=2.77D-07 Max=1.66D-06 LinEq1: Iter= 9 NonCon= 9 RMS=4.62D-08 Max=4.83D-07 LinEq1: Iter= 10 NonCon= 1 RMS=9.10D-09 Max=1.10D-07 LinEq1: Iter= 11 NonCon= 0 RMS=1.44D-09 Max=9.62D-09 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 102.30 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000024869 -0.000069107 0.000557155 2 6 -0.000504468 0.000036871 -0.000511103 3 6 -0.000518478 -0.000035254 -0.000544759 4 6 -0.000049443 0.000016296 0.000518579 5 1 0.000800237 0.000184861 0.000580480 6 1 -0.000042000 0.000137860 -0.000635130 7 1 0.000683715 -0.000219201 0.000619622 8 1 -0.000013911 -0.000100634 -0.000571289 9 6 0.000111116 0.000507505 -0.000215327 10 6 0.000128388 -0.000465714 -0.000204983 11 1 0.000460143 -0.000486194 -0.000468293 12 1 0.000453712 0.000503256 -0.000502664 13 6 -0.000966875 0.001721597 -0.001384505 14 6 -0.000983908 -0.001778199 -0.001426542 15 6 0.000543196 0.000575738 0.000189161 16 6 0.000537173 -0.000574769 0.000212873 17 8 -0.000443660 -0.000304257 0.000391937 18 8 -0.000440876 0.000318386 0.000422837 19 8 0.000155510 -0.000004749 0.000562232 20 1 -0.000996481 0.000418742 0.001595996 21 1 -0.000993814 -0.000416599 0.001733301 22 1 0.001059377 -0.000503262 -0.000454408 23 1 0.001046217 0.000536825 -0.000465169 ------------------------------------------------------------------- Cartesian Forces: Max 0.001778199 RMS 0.000680381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 9 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.26054 0.00082 0.00374 0.00580 0.00593 Eigenvalues --- 0.00837 0.00985 0.01192 0.01626 0.01723 Eigenvalues --- 0.02808 0.02844 0.03766 0.03901 0.04325 Eigenvalues --- 0.04659 0.04785 0.05294 0.05531 0.05554 Eigenvalues --- 0.05598 0.06249 0.06627 0.07585 0.08483 Eigenvalues --- 0.08979 0.10128 0.11256 0.11639 0.13003 Eigenvalues --- 0.15465 0.16194 0.17405 0.19926 0.21661 Eigenvalues --- 0.22551 0.23131 0.25782 0.26480 0.26888 Eigenvalues --- 0.29157 0.34102 0.43569 0.44699 0.56192 Eigenvalues --- 0.63693 0.63944 0.70797 0.76483 0.76852 Eigenvalues --- 0.77266 0.82322 0.86621 0.93706 0.94784 Eigenvalues --- 0.95300 0.95755 1.09569 1.23436 1.34573 Eigenvalues --- 1.35698 2.24337 2.38391 Eigenvectors required to have negative eigenvalues: X3 X2 X13 X14 Z14 1 0.40699 0.40601 -0.35883 -0.35792 0.31778 Z13 Z2 Z3 Y14 Y13 1 0.31760 -0.18699 -0.18658 -0.15913 0.15815 RFO step: Lambda0=2.102590324D-07 Lambda=-6.28127987D-04. Linear search not attempted -- option 19 set. TrRot= -0.004885 0.000435 0.001565 -0.527544 -0.000423 0.527654 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.81823 -0.00002 0.00000 0.01381 0.00807 -1.81016 Y1 -1.43544 -0.00007 0.00000 -0.00254 -0.00172 -1.43716 Z1 2.75370 0.00056 0.00000 0.00296 0.00417 2.75787 X2 -2.53289 -0.00050 0.00000 0.00100 -0.00370 -2.53659 Y2 -2.56412 0.00004 0.00000 0.00238 0.00260 -2.56152 Z2 0.27633 -0.00051 0.00000 0.00372 0.00490 0.28124 X3 -2.53890 -0.00052 0.00000 0.00570 0.00043 -2.53846 Y3 2.56350 -0.00004 0.00000 -0.00190 -0.00169 2.56182 Z3 0.27264 -0.00054 0.00000 0.00739 0.00748 0.28012 X4 -1.81727 -0.00005 0.00000 0.01168 0.00563 -1.81163 Y4 1.44088 0.00002 0.00000 -0.00250 -0.00168 1.43920 Z4 2.75056 0.00052 0.00000 0.00622 0.00682 2.75737 X5 -3.24987 0.00080 0.00000 0.04870 0.04251 -3.20736 Y5 -2.12788 0.00018 0.00000 -0.00876 -0.00778 -2.13567 Z5 4.17095 0.00058 0.00000 0.03208 0.03293 4.20388 X6 0.06867 -0.00004 0.00000 0.02837 0.02249 0.09116 Y6 -2.16829 0.00014 0.00000 0.00338 0.00454 -2.16375 Z6 3.39565 -0.00064 0.00000 -0.03164 -0.02958 3.36607 X7 -3.24230 0.00068 0.00000 0.03921 0.03256 -3.20974 Y7 2.13855 -0.00022 0.00000 -0.00262 -0.00164 2.13691 Z7 4.17141 0.00062 0.00000 0.03131 0.03124 4.20265 X8 0.07216 -0.00001 0.00000 0.02280 0.01645 0.08861 Y8 2.17371 -0.00010 0.00000 -0.00696 -0.00580 2.16791 Z8 3.38469 -0.00057 0.00000 -0.01994 -0.01880 3.36589 X9 -4.29649 0.00011 0.00000 0.01794 0.01366 -4.28283 Y9 -1.32521 0.00051 0.00000 0.00486 0.00456 -1.32065 Z9 -1.23791 -0.00022 0.00000 -0.01524 -0.01495 -1.25286 X10 -4.29987 0.00013 0.00000 0.02078 0.01621 -4.28366 Y10 1.31774 -0.00047 0.00000 0.00153 0.00123 1.31897 Z10 -1.23921 -0.00020 0.00000 -0.01409 -0.01437 -1.25358 X11 -2.24855 0.00046 0.00000 0.01807 0.01265 -2.23591 Y11 4.61827 -0.00049 0.00000 -0.00475 -0.00454 4.61373 Z11 0.08721 -0.00047 0.00000 0.00145 0.00122 0.08843 X12 -2.23594 0.00045 0.00000 0.00796 0.00355 -2.23239 Y12 -4.61830 0.00050 0.00000 0.00480 0.00501 -4.61329 Z12 0.09473 -0.00050 0.00000 -0.00586 -0.00413 0.09060 X13 0.67002 -0.00097 0.00000 -0.02417 -0.02847 0.64156 Y13 1.33240 0.00172 0.00000 0.00030 0.00038 1.33279 Z13 -2.00443 -0.00138 0.00000 0.00157 0.00309 -2.00134 X14 0.66801 -0.00098 0.00000 -0.02320 -0.02720 0.64080 Y14 -1.32682 -0.00178 0.00000 -0.00488 -0.00480 -1.33162 Z14 -2.00965 -0.00143 0.00000 0.00478 0.00686 -2.00278 X15 2.77949 0.00054 0.00000 -0.01706 -0.02206 2.75744 Y15 2.15153 0.00058 0.00000 0.00065 0.00132 2.15285 Z15 -0.33671 0.00019 0.00000 -0.00540 -0.00328 -0.33999 X16 2.77627 0.00054 0.00000 -0.01538 -0.01991 2.75636 Y16 -2.15659 -0.00057 0.00000 0.00094 0.00160 -2.15500 Z16 -0.34603 0.00021 0.00000 0.00025 0.00329 -0.34274 X17 3.65854 -0.00044 0.00000 -0.03324 -0.03870 3.61984 Y17 4.18836 -0.00030 0.00000 0.00194 0.00284 4.19120 Z17 0.29488 0.00039 0.00000 0.01254 0.01454 0.30942 X18 3.65199 -0.00044 0.00000 -0.02986 -0.03440 3.61759 Y18 -4.19774 0.00032 0.00000 0.00205 0.00295 -4.19479 Z18 0.27616 0.00042 0.00000 0.02386 0.02764 0.30380 X19 3.98802 0.00016 0.00000 -0.00904 -0.01416 3.97386 Y19 -0.00564 0.00000 0.00000 0.00260 0.00360 -0.00204 Z19 0.65474 0.00056 0.00000 -0.01137 -0.00835 0.64639 X20 0.04366 -0.00100 0.00000 -0.05138 -0.05525 -0.01158 Y20 2.53407 0.00042 0.00000 0.01334 0.01302 2.54709 Z20 -3.56495 0.00160 0.00000 0.02552 0.02654 -3.53841 X21 0.03819 -0.00099 0.00000 -0.04870 -0.05201 -0.01382 Y21 -2.52040 -0.00042 0.00000 -0.02300 -0.02332 -2.54372 Z21 -3.57536 0.00173 0.00000 0.03222 0.03432 -3.54103 X22 -5.47902 0.00106 0.00000 0.06773 0.06355 -5.41547 Y22 2.37069 -0.00050 0.00000 -0.00035 -0.00107 2.36962 Z22 -2.58937 -0.00045 0.00000 -0.05450 -0.05542 -2.64479 X23 -5.47202 0.00105 0.00000 0.06175 0.05809 -5.41393 Y23 -2.38325 0.00054 0.00000 0.01111 0.01039 -2.37286 Z23 -2.58725 -0.00047 0.00000 -0.05626 -0.05616 -2.64341 Item Value Threshold Converged? Maximum Force 0.001778 0.000450 NO RMS Force 0.000680 0.000300 NO Maximum Displacement 0.063550 0.001800 NO RMS Displacement 0.023174 0.001200 NO Predicted change in Energy=-3.258125D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.957896 -0.760512 1.459403 2 6 0 -1.342308 -1.355498 0.148825 3 6 0 -1.343297 1.355654 0.148234 4 6 0 -0.958676 0.761590 1.459139 5 1 0 -1.697260 -1.130145 2.224596 6 1 0 0.048239 -1.145008 1.781247 7 1 0 -1.698522 1.130804 2.223948 8 1 0 0.046889 1.147211 1.781150 9 6 0 -2.266377 -0.698860 -0.662984 10 6 0 -2.266814 0.697969 -0.663364 11 1 0 -1.183191 2.441479 0.046798 12 1 0 -1.181332 -2.441248 0.047942 13 6 0 0.339498 0.705281 -1.059062 14 6 0 0.339098 -0.704665 -1.059827 15 6 0 1.459173 1.139240 -0.179913 16 6 0 1.458602 -1.140374 -0.181373 17 8 0 1.915539 2.217885 0.163738 18 8 0 1.914347 -2.219787 0.160764 19 8 0 2.102877 -0.001078 0.342053 20 1 0 -0.006130 1.347862 -1.872447 21 1 0 -0.007314 -1.346078 -1.873835 22 1 0 -2.865745 1.253948 -1.399561 23 1 0 -2.864930 -1.255664 -1.398832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489764 0.000000 3 C 2.519099 2.711153 0.000000 4 C 1.522103 2.519159 1.489738 0.000000 5 H 1.126414 2.117924 3.258185 2.170275 0.000000 6 H 1.124156 2.154699 3.294908 2.180080 1.800984 7 H 2.170285 3.258025 2.117860 1.126332 2.260950 8 H 2.180028 3.295134 2.154642 1.124079 2.902593 9 C 2.494083 1.394313 2.393988 2.889015 2.974563 10 C 2.889044 2.393969 1.394319 2.494052 3.465070 11 H 3.506988 3.801680 1.102243 2.206160 4.214686 12 H 2.206132 1.102244 3.801678 3.507025 2.592874 13 C 3.189740 2.921348 2.170794 2.833683 4.277801 14 C 2.834049 2.170611 2.921435 3.190504 3.887830 15 C 3.484055 3.765645 2.829904 2.945353 4.571088 16 C 2.945488 2.828499 3.766887 3.485969 3.968407 17 O 4.336614 4.835583 3.371008 3.472746 5.339359 18 O 3.473575 3.369412 4.836960 4.339199 4.300050 19 O 3.345675 3.706898 3.708694 3.347036 4.388599 20 H 4.056146 3.630298 2.423061 3.514331 5.078011 21 H 3.515247 2.423520 3.629459 4.056608 4.438432 22 H 3.983919 3.395227 2.173444 3.471527 4.492636 23 H 3.471522 2.173381 3.395256 3.983858 3.808995 6 7 8 9 10 6 H 0.000000 7 H 2.902840 0.000000 8 H 2.292219 1.800777 0.000000 9 C 3.395697 3.464753 3.838355 0.000000 10 C 3.838249 2.974370 3.395687 1.396829 0.000000 11 H 4.169847 2.592956 2.489218 3.396883 2.172187 12 H 2.489262 4.214504 4.170081 2.172246 3.396897 13 C 3.402316 3.887512 2.889243 2.986481 2.636189 14 C 2.889672 4.278320 3.403819 2.635530 2.985857 15 C 3.324857 3.968583 2.416687 4.182307 3.783044 16 C 2.416820 4.572882 3.328284 3.781844 4.182170 17 O 4.172792 4.299726 2.693366 5.165200 4.526182 18 O 2.695083 5.341911 4.177286 4.524403 5.164745 19 O 2.757063 4.390139 2.759829 4.537332 4.538032 20 H 4.423441 4.437539 3.659487 3.280333 2.644793 21 H 3.661029 5.078086 4.424742 2.643561 3.278522 22 H 4.935973 3.808857 4.314134 2.171462 1.099917 23 H 4.314128 4.492246 4.936070 1.099895 2.171483 11 12 13 14 15 11 H 0.000000 12 H 4.882728 0.000000 13 C 2.560448 3.665928 0.000000 14 C 3.666089 2.560192 1.409946 0.000000 15 C 2.954541 4.454670 1.488253 2.329979 0.000000 16 C 4.456547 2.951967 2.330059 1.488225 2.279615 17 O 3.108987 5.595671 2.503421 3.538866 1.220590 18 O 5.597779 3.105640 3.538947 2.503367 3.406803 19 O 4.105059 4.102068 2.360418 2.360343 1.409656 20 H 2.502992 4.407533 1.092687 2.234367 2.248401 21 H 4.406485 2.504185 2.234325 1.092712 3.346156 22 H 2.516579 4.311263 3.269642 3.771286 4.495065 23 H 4.311260 2.516598 3.772149 3.268688 5.091090 16 17 18 19 20 16 C 0.000000 17 O 3.406728 0.000000 18 O 1.220611 4.437673 0.000000 19 O 1.409632 2.233985 2.234072 0.000000 20 H 3.346116 2.931860 4.533243 3.342388 0.000000 21 H 2.248477 4.533310 2.931848 3.342467 2.693941 22 H 5.090848 5.121890 6.111524 5.412533 2.899972 23 H 4.493153 6.112287 5.118922 5.411449 3.895561 21 22 23 21 H 0.000000 22 H 3.893032 0.000000 23 H 2.898237 2.509613 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.965547 -0.759634 1.439369 2 6 0 -1.369735 -1.355831 0.135307 3 6 0 -1.372057 1.355319 0.132625 4 6 0 -0.967074 0.762467 1.437935 5 1 0 -1.692902 -1.129019 2.216105 6 1 0 0.045595 -1.143399 1.746034 7 1 0 -1.695277 1.131929 2.213720 8 1 0 0.043125 1.148818 1.744177 9 6 0 -2.306473 -0.700270 -0.662736 10 6 0 -2.307597 0.696558 -0.664195 11 1 0 -1.214056 2.441141 0.027900 12 1 0 -1.209796 -2.441583 0.032810 13 6 0 0.292331 0.704800 -1.099846 14 6 0 0.292608 -0.705145 -1.099510 15 6 0 1.425154 1.139982 -0.238320 16 6 0 1.425672 -1.139633 -0.238000 17 8 0 1.886213 2.219113 0.097449 18 8 0 1.887141 -2.218559 0.097941 19 8 0 2.077348 0.000380 0.274592 20 1 0 -0.066051 1.346579 -1.908330 21 1 0 -0.065941 -1.347362 -1.907607 22 1 0 -2.918026 1.251675 -1.391545 23 1 0 -2.915976 -1.257936 -1.388879 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201553 0.8805504 0.6751884 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5325323637 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.504190909709E-01 A.U. after 14 cycles Convg = 0.4905D-08 -V/T = 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.63D-01 Max=4.87D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.14D-02 Max=3.57D-01 LinEq1: Iter= 2 NonCon= 72 RMS=9.47D-03 Max=1.23D-01 LinEq1: Iter= 3 NonCon= 72 RMS=3.03D-03 Max=5.10D-02 LinEq1: Iter= 4 NonCon= 72 RMS=6.10D-04 Max=5.65D-03 LinEq1: Iter= 5 NonCon= 72 RMS=8.58D-05 Max=1.06D-03 LinEq1: Iter= 6 NonCon= 72 RMS=1.37D-05 Max=1.46D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.10D-06 Max=2.11D-05 LinEq1: Iter= 8 NonCon= 51 RMS=2.78D-07 Max=1.60D-06 LinEq1: Iter= 9 NonCon= 9 RMS=4.77D-08 Max=5.27D-07 LinEq1: Iter= 10 NonCon= 1 RMS=9.48D-09 Max=1.09D-07 LinEq1: Iter= 11 NonCon= 0 RMS=1.52D-09 Max=1.14D-08 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 101.96 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015717 -0.000050016 0.000104800 2 6 -0.000036710 0.000003375 0.000009767 3 6 -0.000043272 -0.000003082 -0.000011296 4 6 -0.000010754 0.000019820 0.000075085 5 1 0.000132225 0.000035388 -0.000070667 6 1 -0.000102141 0.000036302 -0.000029123 7 1 0.000088402 -0.000027809 -0.000036128 8 1 -0.000053267 -0.000020632 -0.000018770 9 6 -0.000187268 -0.000088821 -0.000148457 10 6 -0.000190839 0.000102400 -0.000148129 11 1 0.000003460 -0.000007277 0.000007611 12 1 -0.000004772 0.000003053 0.000004907 13 6 0.000007064 0.000096776 -0.000063747 14 6 0.000000277 -0.000106494 -0.000078279 15 6 0.000033552 0.000101568 0.000008304 16 6 0.000055595 -0.000131608 0.000014348 17 8 -0.000071480 -0.000118652 -0.000024030 18 8 -0.000079836 0.000163875 -0.000027328 19 8 -0.000021986 -0.000008054 -0.000015142 20 1 0.000028617 -0.000039127 0.000059706 21 1 0.000038800 0.000041422 0.000076047 22 1 0.000221711 -0.000139582 0.000161448 23 1 0.000208340 0.000137175 0.000149073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000221711 RMS 0.000086717 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 10 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.26608 0.00079 0.00391 0.00627 0.00645 Eigenvalues --- 0.00877 0.00980 0.01224 0.01644 0.01726 Eigenvalues --- 0.02926 0.02955 0.03823 0.03903 0.04345 Eigenvalues --- 0.04633 0.04811 0.05298 0.05536 0.05554 Eigenvalues --- 0.05619 0.06247 0.06644 0.07589 0.08473 Eigenvalues --- 0.09072 0.10047 0.11257 0.11660 0.13012 Eigenvalues --- 0.15518 0.16254 0.17431 0.19883 0.21679 Eigenvalues --- 0.22597 0.23143 0.25822 0.26368 0.26862 Eigenvalues --- 0.29258 0.33925 0.43660 0.44658 0.56159 Eigenvalues --- 0.63821 0.64226 0.70718 0.76646 0.76884 Eigenvalues --- 0.77040 0.82274 0.86393 0.93674 0.94754 Eigenvalues --- 0.95437 0.95737 1.09601 1.23843 1.34417 Eigenvalues --- 1.35657 2.24229 2.38274 Eigenvectors required to have negative eigenvalues: X3 X2 X13 X14 Z14 1 0.40668 0.40648 -0.35529 -0.35515 0.32010 Z13 Z2 Z3 Y14 Y13 1 0.31997 -0.18623 -0.18596 -0.16076 0.16054 RFO step: Lambda0=6.049072937D-09 Lambda=-1.52319637D-06. Linear search not attempted -- option 19 set. TrRot= -0.000296 0.000269 -0.000001 0.908466 0.000071 -0.908376 MatCor failed. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.81016 -0.00002 0.00000 -0.00039 -0.00043 -1.81059 Y1 -1.43716 -0.00005 0.00000 -0.00133 -0.00107 -1.43823 Z1 2.75787 0.00010 0.00000 0.00005 0.00021 2.75808 X2 -2.53659 -0.00004 0.00000 -0.00088 -0.00093 -2.53753 Y2 -2.56152 0.00000 0.00000 -0.00010 -0.00005 -2.56157 Z2 0.28124 0.00001 0.00000 -0.00036 -0.00010 0.28113 X3 -2.53846 -0.00004 0.00000 0.00129 0.00077 -2.53769 Y3 2.56182 0.00000 0.00000 -0.00040 -0.00034 2.56148 Z3 0.28012 -0.00001 0.00000 0.00114 0.00111 0.28123 X4 -1.81163 -0.00001 0.00000 0.00124 0.00093 -1.81070 Y4 1.43920 0.00002 0.00000 -0.00137 -0.00111 1.43809 Z4 2.75737 0.00008 0.00000 0.00077 0.00077 2.75814 X5 -3.20736 0.00013 0.00000 0.00055 0.00063 -3.20673 Y5 -2.13567 0.00004 0.00000 -0.00121 -0.00099 -2.13665 Z5 4.20388 -0.00007 0.00000 0.00032 0.00058 4.20446 X6 0.09116 -0.00010 0.00000 -0.00078 -0.00073 0.09042 Y6 -2.16375 0.00004 0.00000 -0.00225 -0.00178 -2.16553 Z6 3.36607 -0.00003 0.00000 -0.00073 -0.00061 3.36546 X7 -3.20974 0.00009 0.00000 0.00313 0.00283 -3.20691 Y7 2.13691 -0.00003 0.00000 -0.00078 -0.00056 2.13635 Z7 4.20265 -0.00004 0.00000 0.00185 0.00187 4.20453 X8 0.08861 -0.00005 0.00000 0.00198 0.00164 0.09025 Y8 2.16791 -0.00002 0.00000 -0.00286 -0.00239 2.16552 Z8 3.36589 -0.00002 0.00000 -0.00019 -0.00031 3.36557 X9 -4.28283 -0.00019 0.00000 0.00011 -0.00012 -4.28296 Y9 -1.32065 -0.00009 0.00000 0.00102 0.00084 -1.31982 Z9 -1.25286 -0.00015 0.00000 -0.00077 -0.00051 -1.25337 X10 -4.28366 -0.00019 0.00000 0.00109 0.00062 -4.28304 Y10 1.31897 0.00010 0.00000 0.00089 0.00071 1.31968 Z10 -1.25358 -0.00015 0.00000 0.00014 0.00025 -1.25333 X11 -2.23591 0.00000 0.00000 0.00199 0.00128 -2.23462 Y11 4.61373 -0.00001 0.00000 -0.00040 -0.00032 4.61340 Z11 0.08843 0.00001 0.00000 0.00212 0.00196 0.09039 X12 -2.23239 0.00000 0.00000 -0.00206 -0.00194 -2.23433 Y12 -4.61329 0.00000 0.00000 -0.00025 -0.00018 -4.61347 Z12 0.09060 0.00000 0.00000 -0.00074 -0.00038 0.09022 X13 0.64156 0.00001 0.00000 -0.00115 -0.00166 0.63990 Y13 1.33279 0.00010 0.00000 -0.00054 -0.00033 1.33246 Z13 -2.00134 -0.00006 0.00000 -0.00083 -0.00093 -2.00227 X14 0.64080 0.00000 0.00000 -0.00057 -0.00084 0.63997 Y14 -1.33162 -0.00011 0.00000 -0.00086 -0.00064 -1.33226 Z14 -2.00278 -0.00008 0.00000 0.00038 0.00043 -2.00235 X15 2.75744 0.00003 0.00000 -0.00126 -0.00176 2.75567 Y15 2.15285 0.00010 0.00000 0.00069 0.00119 2.15404 Z15 -0.33999 0.00001 0.00000 -0.00150 -0.00174 -0.34173 X16 2.75636 0.00006 0.00000 -0.00046 -0.00058 2.75578 Y16 -2.15500 -0.00013 0.00000 0.00065 0.00115 -2.15385 Z16 -0.34274 0.00001 0.00000 0.00087 0.00087 -0.34187 X17 3.61984 -0.00007 0.00000 -0.00257 -0.00323 3.61662 Y17 4.19120 -0.00012 0.00000 0.00118 0.00179 4.19298 Z17 0.30942 -0.00002 0.00000 -0.00166 -0.00206 0.30736 X18 3.61759 -0.00008 0.00000 -0.00085 -0.00076 3.61683 Y18 -4.19479 0.00016 0.00000 0.00138 0.00199 -4.19279 Z18 0.30380 -0.00003 0.00000 0.00320 0.00328 0.30708 X19 3.97386 -0.00002 0.00000 -0.00051 -0.00078 3.97309 Y19 -0.00204 -0.00001 0.00000 0.00147 0.00213 0.00009 Z19 0.64639 -0.00002 0.00000 -0.00084 -0.00102 0.64537 X20 -0.01158 0.00003 0.00000 -0.00120 -0.00188 -0.01346 Y20 2.54709 -0.00004 0.00000 -0.00164 -0.00157 2.54551 Z20 -3.53841 0.00006 0.00000 -0.00141 -0.00155 -3.53996 X21 -0.01382 0.00004 0.00000 0.00069 0.00047 -0.01335 Y21 -2.54372 0.00004 0.00000 -0.00161 -0.00154 -2.54526 Z21 -3.54103 0.00008 0.00000 0.00078 0.00092 -3.54011 X22 -5.41547 0.00022 0.00000 0.00455 0.00392 -5.41155 Y22 2.36962 -0.00014 0.00000 0.00165 0.00129 2.37091 Z22 -2.64479 0.00016 0.00000 -0.00089 -0.00079 -2.64557 X23 -5.41393 0.00021 0.00000 0.00273 0.00253 -5.41140 Y23 -2.37286 0.00014 0.00000 0.00215 0.00179 -2.37107 Z23 -2.64341 0.00015 0.00000 -0.00261 -0.00224 -2.64565 Item Value Threshold Converged? Maximum Force 0.000222 0.000450 YES RMS Force 0.000087 0.000300 YES Maximum Displacement 0.003925 0.001800 NO RMS Displacement 0.001439 0.001200 NO Predicted change in Energy=-7.586503D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.958124 -0.761076 1.459514 2 6 0 -1.342801 -1.355523 0.148770 3 6 0 -1.342888 1.355476 0.148820 4 6 0 -0.958182 0.761005 1.459546 5 1 0 -1.696928 -1.130668 2.224903 6 1 0 0.047850 -1.145951 1.780924 7 1 0 -1.697026 1.130510 2.224940 8 1 0 0.047758 1.145944 1.780984 9 6 0 -2.266443 -0.698418 -0.663256 10 6 0 -2.266486 0.698343 -0.663232 11 1 0 -1.182511 2.441308 0.047832 12 1 0 -1.182357 -2.441342 0.047742 13 6 0 0.338621 0.705106 -1.059556 14 6 0 0.338655 -0.705004 -1.059599 15 6 0 1.458239 1.139869 -0.180836 16 6 0 1.458297 -1.139768 -0.180911 17 8 0 1.913832 2.218831 0.162649 18 8 0 1.913946 -2.218732 0.162497 19 8 0 2.102467 0.000049 0.341515 20 1 0 -0.007123 1.347029 -1.873267 21 1 0 -0.007067 -1.346893 -1.873345 22 1 0 -2.863668 1.254629 -1.399977 23 1 0 -2.863591 -1.254718 -1.400018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489764 0.000000 3 C 2.519078 2.710998 0.000000 4 C 1.522081 2.519078 1.489763 0.000000 5 H 1.126166 2.118088 3.258278 2.170241 0.000000 6 H 1.124018 2.154474 3.294700 2.179877 1.800446 7 H 2.170242 3.258269 2.118088 1.126167 2.261178 8 H 2.179878 3.294711 2.154474 1.124018 2.902406 9 C 2.494349 1.394376 2.393930 2.889247 2.975340 10 C 2.889250 2.393930 1.394376 2.494347 3.465689 11 H 3.506916 3.801554 1.102249 2.206055 4.214651 12 H 2.206055 1.102249 3.801554 3.506918 2.592814 13 C 3.190134 2.921203 2.170398 2.833849 4.277991 14 C 2.833851 2.170397 2.921205 3.190151 3.887512 15 C 3.484702 3.765826 2.828687 2.945078 4.571433 16 C 2.945080 2.828673 3.765847 3.484740 3.967805 17 O 4.337031 4.835479 3.369243 3.472127 5.339441 18 O 3.472146 3.369231 4.835505 4.337083 4.298350 19 O 3.346110 3.707371 3.707395 3.346135 4.388745 20 H 4.056592 3.629938 2.423463 3.515050 5.078328 21 H 3.515060 2.423470 3.629927 4.056602 4.438246 22 H 3.983824 3.394782 2.172951 3.471514 4.493404 23 H 3.471514 2.172949 3.394783 3.983821 3.810058 6 7 8 9 10 6 H 0.000000 7 H 2.902415 0.000000 8 H 2.291895 1.800446 0.000000 9 C 3.395622 3.465673 3.838165 0.000000 10 C 3.838159 2.975330 3.395624 1.396761 0.000000 11 H 4.169631 2.592820 2.489045 3.396828 2.172221 12 H 2.489050 4.214641 4.169645 2.172221 3.396828 13 C 3.402835 3.887511 2.889223 2.985514 2.635090 14 C 2.889217 4.278002 3.402873 2.635083 2.985506 15 C 3.326059 3.967813 2.416243 4.181541 3.781696 16 C 2.416236 4.571471 3.326130 3.781684 4.181542 17 O 4.174022 4.298347 2.693014 5.164025 4.524270 18 O 2.693042 5.339495 4.174111 4.524254 5.164026 19 O 2.758018 4.388779 2.758075 4.537047 4.537056 20 H 4.423921 4.438237 3.660191 3.279101 2.643803 21 H 3.660202 5.078329 4.423954 2.643788 3.279076 22 H 4.935367 3.810049 4.313552 2.171136 1.099488 23 H 4.313550 4.493384 4.935374 1.099488 2.171137 11 12 13 14 15 11 H 0.000000 12 H 4.882651 0.000000 13 C 2.560186 3.666009 0.000000 14 C 3.666011 2.560185 1.410110 0.000000 15 C 2.952896 4.455341 1.488191 2.330075 0.000000 16 C 4.455368 2.952868 2.330076 1.488191 2.279637 17 O 3.106448 5.596142 2.503285 3.538910 1.220535 18 O 5.596174 3.106415 3.538911 2.503285 3.406720 19 O 4.103301 4.103262 2.360351 2.360350 1.409634 20 H 2.503918 4.407176 1.092578 2.234380 2.248227 21 H 4.407160 2.503937 2.234380 1.092578 3.345996 22 H 2.516078 4.310789 3.266882 3.769734 4.492032 23 H 4.310790 2.516075 3.769746 3.266872 5.089073 16 17 18 19 20 16 C 0.000000 17 O 3.406719 0.000000 18 O 1.220536 4.437563 0.000000 19 O 1.409634 2.233958 2.233960 0.000000 20 H 3.345995 2.931733 4.533154 3.342152 0.000000 21 H 2.248227 4.533157 2.931731 3.342154 2.693922 22 H 5.089071 5.118202 6.109923 5.410107 2.896962 23 H 4.492010 6.109930 5.118167 5.410093 3.892616 21 22 23 21 H 0.000000 22 H 3.892578 0.000000 23 H 2.896941 2.509347 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.965821 -0.761019 1.438924 2 6 0 -1.370610 -1.355507 0.134268 3 6 0 -1.370651 1.355492 0.134222 4 6 0 -0.965854 0.761062 1.438901 5 1 0 -1.692780 -1.130571 2.215592 6 1 0 0.044968 -1.145899 1.744847 7 1 0 -1.692840 1.130607 2.215547 8 1 0 0.044915 1.145995 1.744825 9 6 0 -2.306613 -0.698416 -0.663488 10 6 0 -2.306632 0.698345 -0.663514 11 1 0 -1.211827 2.441318 0.030741 12 1 0 -1.211756 -2.441332 0.030825 13 6 0 0.292075 0.705050 -1.099835 14 6 0 0.292085 -0.705061 -1.099827 15 6 0 1.425074 1.139825 -0.238444 16 6 0 1.425094 -1.139812 -0.238437 17 8 0 1.885911 2.218792 0.097959 18 8 0 1.885949 -2.218771 0.097967 19 8 0 2.077236 0.000013 0.273985 20 1 0 -0.066125 1.346949 -1.908158 21 1 0 -0.066115 -1.346973 -1.908139 22 1 0 -2.915059 1.254616 -1.391013 23 1 0 -2.915025 -1.254732 -1.390964 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200793 0.8808632 0.6754179 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5604319990 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.504198513681E-01 A.U. after 11 cycles Convg = 0.8338D-08 -V/T = 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.63D-01 Max=4.87D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.14D-02 Max=3.57D-01 LinEq1: Iter= 2 NonCon= 72 RMS=9.46D-03 Max=1.23D-01 LinEq1: Iter= 3 NonCon= 72 RMS=3.03D-03 Max=5.10D-02 LinEq1: Iter= 4 NonCon= 72 RMS=6.10D-04 Max=5.65D-03 LinEq1: Iter= 5 NonCon= 72 RMS=8.57D-05 Max=1.06D-03 LinEq1: Iter= 6 NonCon= 72 RMS=1.37D-05 Max=1.50D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.10D-06 Max=2.11D-05 LinEq1: Iter= 8 NonCon= 51 RMS=2.78D-07 Max=1.61D-06 LinEq1: Iter= 9 NonCon= 8 RMS=4.77D-08 Max=5.29D-07 LinEq1: Iter= 10 NonCon= 1 RMS=9.39D-09 Max=1.08D-07 LinEq1: Iter= 11 NonCon= 0 RMS=1.37D-09 Max=8.71D-09 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 101.94 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000020 0.000000219 -0.000000100 2 6 -0.000000171 0.000000048 -0.000000047 3 6 -0.000000258 -0.000000110 -0.000000073 4 6 -0.000000013 0.000000010 0.000000090 5 1 0.000000022 -0.000000007 0.000000066 6 1 -0.000000097 -0.000000010 -0.000000072 7 1 0.000000300 -0.000000119 -0.000000145 8 1 -0.000000235 -0.000000147 -0.000000127 9 6 -0.000000408 -0.000000197 0.000000075 10 6 -0.000000550 0.000000074 -0.000000020 11 1 -0.000000013 -0.000000130 0.000000011 12 1 -0.000000027 0.000000147 0.000000009 13 6 0.000000243 -0.000000065 0.000000114 14 6 0.000000097 0.000000039 0.000000026 15 6 0.000000162 0.000000102 0.000000044 16 6 0.000000477 -0.000000833 0.000000185 17 8 -0.000000260 -0.000000395 -0.000000170 18 8 -0.000000534 0.000001463 -0.000000253 19 8 -0.000000176 -0.000000210 -0.000000287 20 1 0.000000003 -0.000000100 0.000000092 21 1 0.000000099 0.000000068 0.000000135 22 1 0.000000762 -0.000000218 0.000000303 23 1 0.000000596 0.000000371 0.000000144 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001463 RMS 0.000000301 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 11 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.26642 0.00078 0.00389 0.00626 0.00645 Eigenvalues --- 0.00877 0.00978 0.01221 0.01639 0.01720 Eigenvalues --- 0.02925 0.02953 0.03820 0.03900 0.04341 Eigenvalues --- 0.04631 0.04811 0.05291 0.05534 0.05552 Eigenvalues --- 0.05616 0.06244 0.06641 0.07582 0.08466 Eigenvalues --- 0.09074 0.10039 0.11251 0.11659 0.13011 Eigenvalues --- 0.15510 0.16255 0.17436 0.19882 0.21676 Eigenvalues --- 0.22597 0.23139 0.25827 0.26354 0.26862 Eigenvalues --- 0.29255 0.33935 0.43695 0.44668 0.56178 Eigenvalues --- 0.63880 0.64264 0.70752 0.76672 0.76890 Eigenvalues --- 0.77079 0.82297 0.86450 0.93679 0.94759 Eigenvalues --- 0.95467 0.95740 1.09592 1.23926 1.34388 Eigenvalues --- 1.35650 2.24301 2.38343 Eigenvectors required to have negative eigenvalues: X3 X2 X13 X14 Z13 1 0.40652 0.40652 -0.35514 -0.35512 0.32011 Z14 Z3 Z2 Y14 Y13 1 0.32011 -0.18613 -0.18613 -0.16082 0.16078 RFO step: Lambda0=2.648159469D-13 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. TrRot= 0.000000 0.000004 0.000000 0.000001 0.000000 0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.81059 0.00000 0.00000 -0.00002 -0.00002 -1.81061 Y1 -1.43823 0.00000 0.00000 -0.00002 -0.00002 -1.43825 Z1 2.75808 0.00000 0.00000 0.00000 0.00000 2.75808 X2 -2.53753 0.00000 0.00000 -0.00001 -0.00001 -2.53754 Y2 -2.56157 0.00000 0.00000 0.00000 0.00000 -2.56157 Z2 0.28113 0.00000 0.00000 -0.00001 -0.00001 0.28112 X3 -2.53769 0.00000 0.00000 0.00001 0.00001 -2.53768 Y3 2.56148 0.00000 0.00000 -0.00001 -0.00001 2.56147 Z3 0.28123 0.00000 0.00000 0.00002 0.00002 0.28125 X4 -1.81070 0.00000 0.00000 0.00001 0.00001 -1.81069 Y4 1.43809 0.00000 0.00000 -0.00002 -0.00002 1.43807 Z4 2.75814 0.00000 0.00000 0.00001 0.00001 2.75815 X5 -3.20673 0.00000 0.00000 -0.00003 -0.00003 -3.20676 Y5 -2.13665 0.00000 0.00000 -0.00001 -0.00001 -2.13667 Z5 4.20446 0.00000 0.00000 -0.00001 -0.00001 4.20445 X6 0.09042 0.00000 0.00000 -0.00003 -0.00003 0.09040 Y6 -2.16553 0.00000 0.00000 -0.00005 -0.00004 -2.16557 Z6 3.36546 0.00000 0.00000 0.00000 0.00000 3.36546 X7 -3.20691 0.00000 0.00000 0.00004 0.00003 -3.20688 Y7 2.13635 0.00000 0.00000 -0.00001 -0.00001 2.13634 Z7 4.20453 0.00000 0.00000 0.00002 0.00002 4.20455 X8 0.09025 0.00000 0.00000 0.00003 0.00002 0.09027 Y8 2.16552 0.00000 0.00000 -0.00005 -0.00004 2.16548 Z8 3.36557 0.00000 0.00000 -0.00001 -0.00001 3.36557 X9 -4.28296 0.00000 0.00000 0.00000 0.00000 -4.28296 Y9 -1.31982 0.00000 0.00000 0.00001 0.00001 -1.31981 Z9 -1.25337 0.00000 0.00000 -0.00001 -0.00001 -1.25338 X10 -4.28304 0.00000 0.00000 0.00001 0.00000 -4.28303 Y10 1.31968 0.00000 0.00000 0.00001 0.00001 1.31969 Z10 -1.25333 0.00000 0.00000 0.00001 0.00001 -1.25332 X11 -2.23462 0.00000 0.00000 0.00002 0.00001 -2.23461 Y11 4.61340 0.00000 0.00000 -0.00001 -0.00001 4.61340 Z11 0.09039 0.00000 0.00000 0.00003 0.00003 0.09042 X12 -2.23433 0.00000 0.00000 -0.00002 -0.00002 -2.23435 Y12 -4.61347 0.00000 0.00000 0.00000 0.00000 -4.61347 Z12 0.09022 0.00000 0.00000 -0.00002 -0.00002 0.09020 X13 0.63990 0.00000 0.00000 -0.00001 -0.00001 0.63989 Y13 1.33246 0.00000 0.00000 -0.00001 0.00000 1.33246 Z13 -2.00227 0.00000 0.00000 0.00000 -0.00001 -2.00228 X14 0.63997 0.00000 0.00000 0.00000 0.00000 0.63997 Y14 -1.33226 0.00000 0.00000 -0.00001 0.00000 -1.33227 Z14 -2.00235 0.00000 0.00000 0.00001 0.00001 -2.00234 X15 2.75567 0.00000 0.00000 0.00000 -0.00001 2.75567 Y15 2.15404 0.00000 0.00000 0.00001 0.00002 2.15406 Z15 -0.34173 0.00000 0.00000 -0.00002 -0.00002 -0.34175 X16 2.75578 0.00000 0.00000 0.00000 0.00001 2.75579 Y16 -2.15385 0.00000 0.00000 0.00001 0.00002 -2.15383 Z16 -0.34187 0.00000 0.00000 0.00002 0.00002 -0.34186 X17 3.61662 0.00000 0.00000 -0.00001 -0.00001 3.61661 Y17 4.19298 0.00000 0.00000 0.00002 0.00003 4.19301 Z17 0.30736 0.00000 0.00000 -0.00004 -0.00004 0.30732 X18 3.61683 0.00000 0.00000 0.00000 0.00001 3.61684 Y18 -4.19279 0.00000 0.00000 0.00002 0.00003 -4.19276 Z18 0.30708 0.00000 0.00000 0.00004 0.00004 0.30712 X19 3.97309 0.00000 0.00000 0.00001 0.00001 3.97309 Y19 0.00009 0.00000 0.00000 0.00002 0.00003 0.00013 Z19 0.64537 0.00000 0.00000 -0.00001 -0.00001 0.64536 X20 -0.01346 0.00000 0.00000 -0.00002 -0.00002 -0.01348 Y20 2.54551 0.00000 0.00000 -0.00002 -0.00002 2.54550 Z20 -3.53996 0.00000 0.00000 -0.00001 -0.00001 -3.53997 X21 -0.01335 0.00000 0.00000 0.00001 0.00001 -0.01334 Y21 -2.54526 0.00000 0.00000 -0.00002 -0.00001 -2.54527 Z21 -3.54011 0.00000 0.00000 0.00002 0.00002 -3.54009 X22 -5.41155 0.00000 0.00000 0.00003 0.00002 -5.41153 Y22 2.37091 0.00000 0.00000 0.00003 0.00002 2.37093 Z22 -2.64557 0.00000 0.00000 0.00001 0.00001 -2.64557 X23 -5.41140 0.00000 0.00000 0.00001 0.00001 -5.41139 Y23 -2.37107 0.00000 0.00000 0.00003 0.00002 -2.37105 Z23 -2.64565 0.00000 0.00000 -0.00003 -0.00003 -2.64568 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000044 0.001800 YES RMS Displacement 0.000019 0.001200 YES Predicted change in Energy=-2.173923D-11 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.958124 -0.761076 1.459514 2 6 0 -1.342801 -1.355523 0.148770 3 6 0 -1.342888 1.355476 0.148820 4 6 0 -0.958182 0.761005 1.459546 5 1 0 -1.696928 -1.130668 2.224903 6 1 0 0.047850 -1.145951 1.780924 7 1 0 -1.697026 1.130510 2.224940 8 1 0 0.047758 1.145944 1.780984 9 6 0 -2.266443 -0.698418 -0.663256 10 6 0 -2.266486 0.698343 -0.663232 11 1 0 -1.182511 2.441308 0.047832 12 1 0 -1.182357 -2.441342 0.047742 13 6 0 0.338621 0.705106 -1.059556 14 6 0 0.338655 -0.705004 -1.059599 15 6 0 1.458239 1.139869 -0.180836 16 6 0 1.458297 -1.139768 -0.180911 17 8 0 1.913832 2.218831 0.162649 18 8 0 1.913946 -2.218732 0.162497 19 8 0 2.102467 0.000049 0.341515 20 1 0 -0.007123 1.347029 -1.873267 21 1 0 -0.007067 -1.346893 -1.873345 22 1 0 -2.863668 1.254629 -1.399977 23 1 0 -2.863591 -1.254718 -1.400018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489764 0.000000 3 C 2.519078 2.710998 0.000000 4 C 1.522081 2.519078 1.489763 0.000000 5 H 1.126166 2.118088 3.258278 2.170241 0.000000 6 H 1.124018 2.154474 3.294700 2.179877 1.800446 7 H 2.170242 3.258269 2.118088 1.126167 2.261178 8 H 2.179878 3.294711 2.154474 1.124018 2.902406 9 C 2.494349 1.394376 2.393930 2.889247 2.975340 10 C 2.889250 2.393930 1.394376 2.494347 3.465689 11 H 3.506916 3.801554 1.102249 2.206055 4.214651 12 H 2.206055 1.102249 3.801554 3.506918 2.592814 13 C 3.190134 2.921203 2.170398 2.833849 4.277991 14 C 2.833851 2.170397 2.921205 3.190151 3.887512 15 C 3.484702 3.765826 2.828687 2.945078 4.571433 16 C 2.945080 2.828673 3.765847 3.484740 3.967805 17 O 4.337031 4.835479 3.369243 3.472127 5.339441 18 O 3.472146 3.369231 4.835505 4.337083 4.298350 19 O 3.346110 3.707371 3.707395 3.346135 4.388745 20 H 4.056592 3.629938 2.423463 3.515050 5.078328 21 H 3.515060 2.423470 3.629927 4.056602 4.438246 22 H 3.983824 3.394782 2.172951 3.471514 4.493404 23 H 3.471514 2.172949 3.394783 3.983821 3.810058 6 7 8 9 10 6 H 0.000000 7 H 2.902415 0.000000 8 H 2.291895 1.800446 0.000000 9 C 3.395622 3.465673 3.838165 0.000000 10 C 3.838159 2.975330 3.395624 1.396761 0.000000 11 H 4.169631 2.592820 2.489045 3.396828 2.172221 12 H 2.489050 4.214641 4.169645 2.172221 3.396828 13 C 3.402835 3.887511 2.889223 2.985514 2.635090 14 C 2.889217 4.278002 3.402873 2.635083 2.985506 15 C 3.326059 3.967813 2.416243 4.181541 3.781696 16 C 2.416236 4.571471 3.326130 3.781684 4.181542 17 O 4.174022 4.298347 2.693014 5.164025 4.524270 18 O 2.693042 5.339495 4.174111 4.524254 5.164026 19 O 2.758018 4.388779 2.758075 4.537047 4.537056 20 H 4.423921 4.438237 3.660191 3.279101 2.643803 21 H 3.660202 5.078329 4.423954 2.643788 3.279076 22 H 4.935367 3.810049 4.313552 2.171136 1.099488 23 H 4.313550 4.493384 4.935374 1.099488 2.171137 11 12 13 14 15 11 H 0.000000 12 H 4.882651 0.000000 13 C 2.560186 3.666009 0.000000 14 C 3.666011 2.560185 1.410110 0.000000 15 C 2.952896 4.455341 1.488191 2.330075 0.000000 16 C 4.455368 2.952868 2.330076 1.488191 2.279637 17 O 3.106448 5.596142 2.503285 3.538910 1.220535 18 O 5.596174 3.106415 3.538911 2.503285 3.406720 19 O 4.103301 4.103262 2.360351 2.360350 1.409634 20 H 2.503918 4.407176 1.092578 2.234380 2.248227 21 H 4.407160 2.503937 2.234380 1.092578 3.345996 22 H 2.516078 4.310789 3.266882 3.769734 4.492032 23 H 4.310790 2.516075 3.769746 3.266872 5.089073 16 17 18 19 20 16 C 0.000000 17 O 3.406719 0.000000 18 O 1.220536 4.437563 0.000000 19 O 1.409634 2.233958 2.233960 0.000000 20 H 3.345995 2.931733 4.533154 3.342152 0.000000 21 H 2.248227 4.533157 2.931731 3.342154 2.693922 22 H 5.089071 5.118202 6.109923 5.410107 2.896962 23 H 4.492010 6.109930 5.118167 5.410093 3.892616 21 22 23 21 H 0.000000 22 H 3.892578 0.000000 23 H 2.896941 2.509347 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.965821 -0.761019 1.438924 2 6 0 -1.370610 -1.355507 0.134268 3 6 0 -1.370651 1.355492 0.134222 4 6 0 -0.965854 0.761062 1.438901 5 1 0 -1.692780 -1.130571 2.215592 6 1 0 0.044968 -1.145899 1.744847 7 1 0 -1.692840 1.130607 2.215547 8 1 0 0.044915 1.145995 1.744825 9 6 0 -2.306613 -0.698416 -0.663488 10 6 0 -2.306632 0.698345 -0.663514 11 1 0 -1.211827 2.441318 0.030741 12 1 0 -1.211756 -2.441332 0.030825 13 6 0 0.292075 0.705050 -1.099835 14 6 0 0.292085 -0.705061 -1.099827 15 6 0 1.425074 1.139825 -0.238444 16 6 0 1.425094 -1.139812 -0.238437 17 8 0 1.885911 2.218792 0.097959 18 8 0 1.885949 -2.218771 0.097967 19 8 0 2.077236 0.000013 0.273985 20 1 0 -0.066125 1.346949 -1.908158 21 1 0 -0.066115 -1.346973 -1.908139 22 1 0 -2.915059 1.254616 -1.391013 23 1 0 -2.915025 -1.254732 -1.390964 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200793 0.8808632 0.6754179 ********************************************************************** 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55556 -1.45667 -1.44457 -1.36911 -1.23238 Alpha occ. eigenvalues -- -1.19012 -1.18108 -0.97165 -0.89235 -0.86947 Alpha occ. eigenvalues -- -0.83227 -0.81029 -0.67968 -0.66424 -0.65438 Alpha occ. eigenvalues -- -0.64680 -0.63204 -0.59050 -0.58329 -0.57026 Alpha occ. eigenvalues -- -0.55532 -0.54827 -0.54276 -0.52983 -0.52325 Alpha occ. eigenvalues -- -0.48019 -0.46964 -0.45537 -0.45530 -0.44545 Alpha occ. eigenvalues -- -0.43245 -0.42544 -0.36669 -0.34275 Alpha virt. eigenvalues -- -0.04045 -0.02012 0.03385 0.05260 0.06310 Alpha virt. eigenvalues -- 0.06702 0.09315 0.10606 0.11564 0.11890 Alpha virt. eigenvalues -- 0.12346 0.12754 0.13249 0.13832 0.14307 Alpha virt. eigenvalues -- 0.14673 0.14740 0.15450 0.15534 0.15770 Alpha virt. eigenvalues -- 0.15896 0.16387 0.17567 0.18171 0.19091 Alpha virt. eigenvalues -- 0.19532 0.22627 0.22979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.151514 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.080716 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.080715 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.151514 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.897100 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.892504 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.897100 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.892504 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.148966 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.148967 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.861887 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861887 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.205188 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.205187 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.677298 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.677298 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.263258 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.263259 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.264536 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.829378 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.829378 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.859923 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.859923 Mulliken atomic charges: 1 1 C -0.151514 2 C -0.080716 3 C -0.080715 4 C -0.151514 5 H 0.102900 6 H 0.107496 7 H 0.102900 8 H 0.107496 9 C -0.148966 10 C -0.148967 11 H 0.138113 12 H 0.138113 13 C -0.205188 14 C -0.205187 15 C 0.322702 16 C 0.322702 17 O -0.263258 18 O -0.263259 19 O -0.264536 20 H 0.170622 21 H 0.170622 22 H 0.140077 23 H 0.140077 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.058882 2 C 0.057397 3 C 0.057397 4 C 0.058882 9 C -0.008889 10 C -0.008890 13 C -0.034566 14 C -0.034565 15 C 0.322702 16 C 0.322702 17 O -0.263258 18 O -0.263259 19 O -0.264536 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.063176 2 C -0.119449 3 C -0.119446 4 C -0.063174 5 H 0.058142 6 H 0.057113 7 H 0.058141 8 H 0.057113 9 C -0.157082 10 C -0.157086 11 H 0.098365 12 H 0.098365 13 C -0.136067 14 C -0.136066 15 C 1.154992 16 C 1.154994 17 O -0.718154 18 O -0.718155 19 O -0.819597 20 H 0.094450 21 H 0.094450 22 H 0.140653 23 H 0.140653 Sum of APT charges= -0.00002 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.052079 2 C -0.021083 3 C -0.021081 4 C 0.052080 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.016429 10 C -0.016433 11 H 0.000000 12 H 0.000000 13 C -0.041617 14 C -0.041616 15 C 1.154992 16 C 1.154994 17 O -0.718154 18 O -0.718155 19 O -0.819597 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 Sum of APT charges= -0.00002 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2720 Y= 0.0000 Z= -1.7787 Tot= 5.5639 N-N= 4.705604319990D+02 E-N=-8.432723470452D+02 KE=-4.715047887679D+01 Exact polarizability: 112.809 0.000 122.737 7.070 0.000 70.265 Approx polarizability: 87.613 0.000 117.866 8.108 0.000 51.676 Rotating derivatives to standard orientation. Full mass-weighted force constant matrix: Low frequencies --- -812.1913 -1.3606 -1.2911 -0.0047 0.2397 1.0780 Low frequencies --- 2.2390 60.8576 123.8679 ****** 1 imaginary frequencies (negative Signs) ****** 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 -- -812.1913 60.8576 123.8679 Red. masses -- 7.0435 4.4894 7.1642 Frc consts -- 2.7375 0.0098 0.0648 IR Inten -- 96.8980 0.5531 0.0412 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.10 0.18 0.05 -0.04 0.04 0.00 2 6 0.32 0.07 -0.16 0.09 0.04 0.12 -0.15 0.06 0.03 3 6 0.32 -0.07 -0.16 -0.09 0.04 -0.12 0.15 0.06 -0.03 4 6 0.00 0.00 0.00 -0.10 0.18 -0.05 0.04 0.04 0.00 5 1 -0.07 -0.03 -0.08 0.19 0.15 0.12 -0.02 0.09 0.05 6 1 -0.02 0.01 0.08 0.16 0.33 0.02 -0.05 -0.02 -0.06 7 1 -0.07 0.03 -0.08 -0.19 0.15 -0.12 0.02 0.09 -0.05 8 1 -0.02 -0.01 0.08 -0.16 0.33 -0.02 0.05 -0.02 0.06 9 6 -0.05 0.09 -0.05 0.04 -0.10 0.07 -0.08 0.15 0.02 10 6 -0.05 -0.09 -0.05 -0.04 -0.10 -0.07 0.08 0.15 -0.02 11 1 0.04 -0.02 -0.05 -0.16 0.04 -0.22 0.30 0.04 -0.05 12 1 0.04 0.02 -0.05 0.16 0.04 0.22 -0.30 0.04 0.05 13 6 -0.25 0.13 0.23 0.01 0.03 0.03 -0.01 -0.18 -0.06 14 6 -0.25 -0.13 0.23 -0.01 0.03 -0.03 0.01 -0.18 0.06 15 6 -0.02 0.00 -0.01 0.00 -0.04 0.09 -0.11 -0.07 0.00 16 6 -0.02 0.00 -0.01 0.00 -0.04 -0.09 0.11 -0.07 0.00 17 8 0.01 0.00 0.00 -0.01 -0.07 0.19 -0.33 -0.01 0.11 18 8 0.01 0.00 0.00 0.01 -0.07 -0.19 0.33 -0.01 -0.11 19 8 -0.01 0.00 -0.03 0.00 -0.08 0.00 0.00 0.00 0.00 20 1 0.28 -0.12 -0.21 0.07 0.07 0.04 0.00 -0.26 -0.13 21 1 0.28 0.12 -0.21 -0.07 0.07 -0.04 0.00 -0.26 0.13 22 1 -0.18 0.05 0.18 -0.07 -0.20 -0.13 0.15 0.21 -0.04 23 1 -0.18 -0.05 0.18 0.07 -0.20 0.13 -0.15 0.21 0.04 4 5 6 A A A Frequencies -- 139.2154 167.5006 218.9243 Red. masses -- 8.3667 14.3974 4.4335 Frc consts -- 0.0955 0.2380 0.1252 IR Inten -- 4.1510 0.3660 0.2170 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 0.00 -0.04 -0.10 0.00 0.01 0.14 0.04 -0.10 2 6 0.17 0.00 -0.02 -0.08 0.00 0.00 0.19 0.11 -0.15 3 6 0.17 0.00 -0.02 -0.08 0.00 0.00 -0.19 0.11 0.15 4 6 0.24 0.00 -0.04 -0.10 0.00 0.01 -0.14 0.04 0.10 5 1 0.26 0.01 -0.02 -0.10 0.00 0.00 0.24 -0.18 -0.11 6 1 0.24 -0.01 -0.05 -0.10 0.00 0.00 0.22 0.20 -0.16 7 1 0.26 -0.01 -0.02 -0.10 0.00 0.00 -0.24 -0.18 0.11 8 1 0.24 0.01 -0.05 -0.10 0.00 0.00 -0.22 0.20 0.16 9 6 0.10 0.00 0.06 -0.05 0.00 -0.03 0.08 0.09 -0.07 10 6 0.10 0.00 0.06 -0.05 0.00 -0.03 -0.08 0.09 0.07 11 1 0.18 0.00 -0.04 -0.08 0.00 0.01 -0.17 0.10 0.16 12 1 0.18 0.00 -0.04 -0.08 0.00 0.01 0.17 0.10 -0.16 13 6 0.03 0.00 -0.20 -0.01 0.00 0.09 -0.01 -0.10 0.00 14 6 0.03 0.00 -0.20 -0.01 0.00 0.09 0.01 -0.10 0.00 15 6 -0.11 0.00 -0.03 0.11 0.00 -0.06 -0.04 -0.07 -0.03 16 6 -0.11 0.00 -0.03 0.11 0.00 -0.06 0.04 -0.07 0.03 17 8 -0.29 0.01 0.19 -0.14 0.00 0.29 -0.04 -0.05 -0.08 18 8 -0.29 -0.01 0.19 -0.14 0.00 0.29 0.04 -0.05 0.08 19 8 -0.14 0.00 0.00 0.52 0.00 -0.59 0.00 -0.04 0.00 20 1 0.04 0.01 -0.20 -0.05 0.00 0.10 -0.15 -0.09 0.07 21 1 0.04 -0.01 -0.20 -0.05 0.00 0.10 0.15 -0.09 -0.07 22 1 0.05 0.00 0.10 -0.03 0.00 -0.05 -0.13 0.09 0.10 23 1 0.05 0.00 0.10 -0.03 0.00 -0.05 0.13 0.09 -0.10 7 8 9 A A A Frequencies -- 234.7601 257.8364 359.4504 Red. masses -- 3.8325 1.9110 3.0031 Frc consts -- 0.1244 0.0749 0.2286 IR Inten -- 3.3483 0.1318 2.8088 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.00 0.16 0.13 -0.04 -0.04 -0.14 0.00 0.05 2 6 0.07 0.00 0.10 -0.09 -0.03 0.03 0.10 0.03 -0.04 3 6 0.07 0.00 0.10 0.09 -0.03 -0.03 0.10 -0.03 -0.04 4 6 -0.13 0.00 0.16 -0.13 -0.04 0.04 -0.14 0.00 0.05 5 1 -0.23 -0.01 0.05 0.41 -0.20 0.14 -0.33 -0.01 -0.12 6 1 -0.15 0.01 0.27 0.27 0.11 -0.28 -0.20 0.00 0.24 7 1 -0.23 0.01 0.05 -0.41 -0.20 -0.14 -0.33 0.01 -0.12 8 1 -0.15 -0.01 0.27 -0.27 0.11 0.28 -0.20 0.00 0.24 9 6 0.22 0.00 -0.08 -0.07 0.02 0.05 -0.08 0.00 0.12 10 6 0.22 0.00 -0.08 0.07 0.02 -0.05 -0.08 0.00 0.12 11 1 0.09 0.00 0.13 0.15 -0.03 -0.02 0.23 -0.06 -0.12 12 1 0.09 0.00 0.13 -0.15 -0.03 0.02 0.23 0.06 -0.12 13 6 -0.04 0.00 -0.02 -0.01 0.01 0.01 0.09 0.00 -0.13 14 6 -0.04 0.00 -0.02 0.01 0.01 -0.01 0.09 0.00 -0.13 15 6 -0.04 0.00 -0.04 0.00 0.01 0.01 0.04 0.00 -0.06 16 6 -0.04 0.00 -0.04 0.00 0.01 -0.01 0.04 0.00 -0.06 17 8 -0.06 0.02 -0.07 0.03 0.01 -0.03 0.03 -0.02 0.03 18 8 -0.06 -0.02 -0.07 -0.03 0.01 0.03 0.03 0.02 0.03 19 8 -0.02 0.00 -0.06 0.00 0.01 0.00 -0.02 0.00 0.01 20 1 -0.04 0.00 -0.02 0.04 0.01 -0.01 0.08 0.01 -0.12 21 1 -0.04 0.00 -0.02 -0.04 0.01 0.01 0.08 -0.01 -0.12 22 1 0.39 0.00 -0.22 0.16 0.03 -0.12 -0.20 0.01 0.24 23 1 0.39 0.00 -0.22 -0.16 0.03 0.12 -0.20 -0.01 0.24 10 11 12 A A A Frequencies -- 390.6287 446.6003 500.8219 Red. masses -- 11.0336 7.0441 2.1241 Frc consts -- 0.9920 0.8278 0.3139 IR Inten -- 19.5837 0.0298 0.0483 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.02 -0.05 0.07 0.00 -0.02 0.00 -0.02 2 6 0.04 0.01 -0.05 -0.10 -0.01 0.05 0.08 0.03 -0.07 3 6 0.04 -0.01 -0.05 0.10 -0.01 -0.05 -0.08 0.03 0.07 4 6 -0.03 0.00 -0.02 0.05 0.07 0.00 0.02 0.00 0.02 5 1 -0.10 0.01 -0.08 -0.04 0.14 0.04 -0.17 0.01 -0.16 6 1 -0.06 -0.01 0.05 -0.05 0.03 -0.05 -0.08 -0.04 0.11 7 1 -0.10 -0.01 -0.08 0.04 0.14 -0.04 0.17 0.01 0.16 8 1 -0.06 0.01 0.05 0.05 0.03 0.05 0.08 -0.04 -0.11 9 6 -0.06 0.00 0.06 0.04 0.00 -0.06 -0.13 -0.02 0.13 10 6 -0.06 0.00 0.06 -0.04 0.00 0.06 0.13 -0.02 -0.13 11 1 0.12 -0.03 -0.10 0.02 0.01 -0.05 -0.10 0.03 0.08 12 1 0.12 0.03 -0.10 -0.02 0.01 0.05 0.10 0.03 -0.08 13 6 0.16 -0.02 0.10 -0.21 0.02 0.29 0.00 0.01 0.04 14 6 0.16 0.02 0.10 0.21 0.02 -0.29 0.00 0.01 -0.04 15 6 0.13 -0.01 0.12 -0.14 -0.07 0.26 -0.01 -0.02 0.04 16 6 0.13 0.01 0.12 0.14 -0.07 -0.26 0.01 -0.02 -0.04 17 8 -0.31 0.28 -0.25 -0.02 0.01 -0.15 -0.02 0.01 -0.03 18 8 -0.31 -0.28 -0.25 0.02 0.01 0.15 0.02 0.01 0.03 19 8 0.24 0.00 0.16 0.00 -0.06 0.00 0.00 -0.02 0.00 20 1 0.20 0.02 0.12 -0.10 0.17 0.34 -0.02 0.07 0.09 21 1 0.20 -0.02 0.12 0.10 0.17 -0.34 0.02 0.07 -0.09 22 1 -0.15 0.00 0.13 -0.14 0.04 0.18 0.42 -0.06 -0.40 23 1 -0.15 0.00 0.13 0.14 0.04 -0.18 -0.42 -0.06 0.40 13 14 15 A A A Frequencies -- 554.9209 581.9276 601.5122 Red. masses -- 6.2301 5.5740 5.5634 Frc consts -- 1.1303 1.1121 1.1860 IR Inten -- 17.4597 0.4703 1.3394 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.05 0.05 -0.05 0.21 -0.21 0.05 0.03 0.18 2 6 0.01 0.00 0.03 -0.10 -0.07 -0.12 -0.03 0.31 0.04 3 6 -0.01 0.00 -0.03 0.10 -0.07 0.12 -0.03 -0.31 0.04 4 6 -0.02 -0.05 -0.05 0.05 0.21 0.21 0.05 -0.03 0.18 5 1 0.05 -0.05 0.07 0.01 0.14 -0.19 0.22 -0.13 0.24 6 1 0.03 -0.02 0.04 -0.02 0.19 -0.32 0.12 -0.02 -0.08 7 1 -0.05 -0.05 -0.07 -0.01 0.14 0.19 0.22 0.13 0.24 8 1 -0.03 -0.02 -0.04 0.02 0.19 0.32 0.12 0.02 -0.08 9 6 0.05 0.02 0.00 -0.12 -0.18 -0.16 -0.14 0.02 -0.16 10 6 -0.05 0.02 0.00 0.12 -0.18 0.16 -0.14 -0.02 -0.16 11 1 -0.01 0.01 0.02 -0.01 -0.07 -0.10 -0.03 -0.30 0.06 12 1 0.01 0.01 -0.02 0.01 -0.07 0.10 -0.03 0.30 0.06 13 6 0.19 0.14 0.01 0.06 0.01 -0.02 0.04 0.01 -0.04 14 6 -0.19 0.14 -0.01 -0.06 0.01 0.02 0.04 -0.01 -0.04 15 6 0.23 -0.13 0.06 0.07 -0.01 -0.03 0.09 0.00 -0.09 16 6 -0.23 -0.13 -0.06 -0.07 -0.01 0.03 0.09 0.00 -0.09 17 8 -0.18 0.10 -0.10 -0.02 0.02 0.00 -0.02 0.01 0.02 18 8 0.18 0.10 0.10 0.02 0.02 0.00 -0.02 -0.01 0.02 19 8 0.00 -0.20 0.00 0.00 -0.02 0.00 -0.02 0.00 0.07 20 1 0.35 0.34 0.10 0.04 0.03 0.00 0.03 0.00 -0.04 21 1 -0.35 0.34 -0.10 -0.04 0.03 0.00 0.03 0.00 -0.04 22 1 -0.15 0.00 0.08 0.19 -0.03 0.21 0.03 0.19 -0.13 23 1 0.15 0.00 -0.08 -0.19 -0.03 -0.21 0.03 -0.19 -0.13 16 17 18 A A A Frequencies -- 674.2431 698.0951 734.5372 Red. masses -- 6.7830 12.1762 6.0656 Frc consts -- 1.8168 3.4962 1.9282 IR Inten -- 9.2672 0.8739 4.8199 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.01 0.04 0.00 0.00 0.01 -0.01 0.00 -0.01 2 6 0.02 0.13 -0.02 -0.01 0.02 0.00 0.04 0.00 -0.02 3 6 0.02 -0.13 -0.02 -0.01 -0.02 0.00 -0.04 0.00 0.02 4 6 0.06 -0.01 0.04 0.00 0.00 0.01 0.01 0.00 0.01 5 1 -0.05 0.02 -0.04 0.01 0.00 0.01 -0.04 0.00 -0.04 6 1 -0.02 -0.09 0.14 0.00 0.00 0.00 -0.01 -0.01 -0.01 7 1 -0.05 -0.02 -0.04 0.01 0.00 0.01 0.04 0.00 0.04 8 1 -0.02 0.09 0.14 0.00 0.00 0.00 0.01 -0.01 0.01 9 6 -0.05 -0.01 -0.03 -0.01 0.00 0.00 0.01 0.00 -0.01 10 6 -0.05 0.01 -0.03 -0.01 0.00 0.00 -0.01 0.00 0.01 11 1 0.23 -0.17 -0.13 -0.01 -0.02 -0.01 0.12 -0.04 -0.10 12 1 0.23 0.17 -0.13 -0.01 0.02 -0.01 -0.12 -0.04 0.10 13 6 0.05 -0.03 -0.09 0.11 0.03 0.05 0.23 -0.20 -0.07 14 6 0.05 0.03 -0.09 0.11 -0.03 0.05 -0.23 -0.20 0.07 15 6 -0.27 -0.03 0.33 -0.05 0.39 0.04 -0.09 0.06 0.30 16 6 -0.27 0.03 0.33 -0.05 -0.39 0.04 0.09 0.06 -0.30 17 8 0.05 -0.05 -0.08 0.13 0.37 0.07 0.09 0.11 -0.02 18 8 0.05 0.05 -0.08 0.13 -0.37 0.07 -0.09 0.11 0.02 19 8 0.13 0.00 -0.16 -0.31 0.00 -0.27 0.00 0.03 0.00 20 1 0.29 0.08 -0.12 -0.01 -0.25 -0.13 0.42 -0.22 -0.16 21 1 0.29 -0.08 -0.12 -0.01 0.25 -0.13 -0.42 -0.22 0.16 22 1 0.07 0.06 -0.07 -0.02 0.01 0.01 -0.03 0.00 0.03 23 1 0.07 -0.06 -0.07 -0.02 -0.01 0.01 0.03 0.00 -0.03 19 20 21 A A A Frequencies -- 771.5544 802.3436 819.7746 Red. masses -- 5.8259 1.1455 1.2140 Frc consts -- 2.0434 0.4345 0.4807 IR Inten -- 7.5753 72.0881 0.3780 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.00 0.01 0.01 0.02 0.08 0.00 -0.02 2 6 -0.02 0.03 0.00 -0.01 -0.01 0.01 -0.01 0.03 0.00 3 6 0.02 0.03 0.00 -0.01 0.01 0.01 -0.01 -0.03 0.00 4 6 0.02 -0.01 0.00 0.01 -0.01 0.02 0.08 0.00 -0.02 5 1 0.05 -0.02 0.06 -0.06 0.03 -0.03 -0.32 0.26 -0.24 6 1 0.01 -0.03 -0.10 -0.03 -0.04 0.08 -0.15 -0.27 0.31 7 1 -0.05 -0.02 -0.06 -0.06 -0.03 -0.03 -0.32 -0.26 -0.24 8 1 -0.01 -0.03 0.10 -0.03 0.04 0.08 -0.15 0.27 0.31 9 6 -0.04 -0.03 -0.02 0.04 0.01 -0.05 -0.01 -0.01 -0.01 10 6 0.04 -0.03 0.02 0.04 -0.01 -0.05 -0.01 0.01 -0.01 11 1 -0.19 0.06 0.10 -0.40 0.09 0.26 -0.03 -0.03 0.01 12 1 0.19 0.06 -0.10 -0.40 -0.09 0.26 -0.03 0.03 0.01 13 6 0.02 0.24 -0.23 0.02 0.01 -0.03 -0.01 -0.01 0.02 14 6 -0.02 0.24 0.23 0.02 -0.01 -0.03 -0.01 0.01 0.02 15 6 -0.25 -0.05 0.08 -0.01 0.00 0.01 0.01 0.00 -0.01 16 6 0.25 -0.05 -0.08 -0.01 0.00 0.01 0.01 0.00 -0.01 17 8 -0.03 -0.13 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.03 -0.13 0.08 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 -0.02 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 20 1 0.24 0.22 -0.34 0.14 0.00 -0.09 -0.22 0.04 0.16 21 1 -0.24 0.22 0.34 0.14 0.00 -0.09 -0.22 -0.04 0.16 22 1 -0.01 -0.01 0.07 -0.33 0.06 0.32 0.05 0.03 -0.04 23 1 0.01 -0.01 -0.07 -0.33 -0.06 0.32 0.05 -0.03 -0.04 22 23 24 A A A Frequencies -- 877.5845 891.9323 971.0812 Red. masses -- 1.5091 1.1532 1.4852 Frc consts -- 0.6848 0.5405 0.8252 IR Inten -- 1.2851 13.6397 1.0183 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.06 0.02 -0.01 0.00 0.02 0.02 -0.07 2 6 -0.03 0.08 0.01 -0.01 -0.02 0.01 -0.01 -0.05 0.01 3 6 0.03 0.08 -0.01 -0.01 0.02 0.01 0.01 -0.05 -0.01 4 6 0.03 -0.02 -0.06 0.02 0.01 0.00 -0.02 0.02 0.07 5 1 0.14 -0.03 0.19 -0.06 0.09 -0.02 -0.11 0.00 -0.18 6 1 0.03 -0.03 -0.11 -0.04 -0.08 0.07 -0.02 0.02 0.05 7 1 -0.14 -0.03 -0.19 -0.06 -0.09 -0.02 0.11 0.00 0.18 8 1 -0.03 -0.03 0.11 -0.04 0.08 0.07 0.02 0.02 -0.05 9 6 -0.08 -0.04 -0.02 -0.05 0.01 0.04 0.00 0.03 0.09 10 6 0.08 -0.04 0.02 -0.05 -0.01 0.04 0.00 0.03 -0.09 11 1 -0.51 0.18 0.28 -0.24 0.06 0.09 -0.18 -0.01 0.15 12 1 0.51 0.18 -0.28 -0.24 -0.06 0.09 0.18 -0.01 -0.15 13 6 0.00 -0.04 0.02 0.00 0.02 -0.01 -0.06 0.01 0.02 14 6 0.00 -0.04 -0.02 0.00 -0.02 -0.01 0.06 0.01 -0.02 15 6 0.02 0.00 0.00 0.02 0.00 -0.01 0.02 0.00 0.00 16 6 -0.02 0.00 0.00 0.02 0.00 -0.01 -0.02 0.00 0.00 17 8 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 18 8 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 19 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 20 1 0.02 -0.07 -0.02 0.38 -0.09 -0.28 0.41 -0.16 -0.32 21 1 -0.02 -0.07 0.02 0.38 0.09 -0.28 -0.41 -0.16 0.32 22 1 -0.05 -0.01 0.15 0.29 -0.06 -0.28 -0.25 0.03 0.13 23 1 0.05 -0.01 -0.15 0.29 0.06 -0.28 0.25 0.03 -0.13 25 26 27 A A A Frequencies -- 976.7606 984.8515 996.8595 Red. masses -- 1.3221 1.4603 2.0541 Frc consts -- 0.7432 0.8345 1.2026 IR Inten -- 0.0540 2.7324 0.1073 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 0.03 0.01 0.00 0.00 0.06 -0.05 0.03 2 6 -0.07 -0.04 0.03 0.01 0.01 -0.01 0.02 0.14 -0.01 3 6 -0.07 0.04 0.03 -0.01 0.01 0.01 -0.02 0.14 0.01 4 6 0.03 0.03 0.03 -0.01 0.00 0.00 -0.06 -0.05 -0.03 5 1 -0.03 0.15 0.06 -0.03 0.01 -0.04 -0.08 -0.14 -0.13 6 1 -0.04 -0.17 0.05 0.00 0.00 0.04 -0.02 -0.11 0.18 7 1 -0.03 -0.15 0.06 0.03 0.01 0.04 0.08 -0.14 0.13 8 1 -0.04 0.17 0.05 0.00 0.00 -0.04 0.02 -0.11 -0.18 9 6 0.02 0.00 -0.05 -0.10 -0.01 0.09 -0.07 -0.07 -0.07 10 6 0.02 0.00 -0.05 0.10 -0.01 -0.09 0.07 -0.07 0.07 11 1 0.37 -0.05 -0.28 0.15 -0.03 -0.07 0.34 0.05 -0.28 12 1 0.37 0.05 -0.28 -0.15 -0.03 0.07 -0.34 0.05 0.28 13 6 -0.01 0.00 0.03 0.04 0.00 -0.01 -0.05 0.01 0.04 14 6 -0.01 0.00 0.03 -0.04 0.00 0.01 0.05 0.01 -0.04 15 6 0.01 0.00 -0.02 -0.02 0.00 0.00 0.01 0.00 -0.01 16 6 0.01 0.00 -0.02 0.02 0.00 0.00 -0.01 0.00 0.01 17 8 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 18 8 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 19 8 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 20 1 0.26 -0.17 -0.23 -0.24 0.13 0.22 0.29 -0.11 -0.22 21 1 0.26 0.17 -0.23 0.24 0.13 -0.22 -0.29 -0.11 0.22 22 1 -0.20 0.00 0.14 -0.41 0.04 0.39 -0.02 -0.11 0.11 23 1 -0.20 0.00 0.14 0.41 0.04 -0.39 0.02 -0.11 -0.11 28 29 30 A A A Frequencies -- 1059.1431 1063.8556 1068.9944 Red. masses -- 1.6383 2.0732 2.1180 Frc consts -- 1.0828 1.3825 1.4260 IR Inten -- 0.0559 1.9137 19.0315 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.00 0.02 -0.03 0.14 -0.12 -0.03 0.00 -0.02 2 6 -0.06 -0.03 0.03 -0.01 0.06 0.07 0.01 0.02 0.00 3 6 0.06 -0.03 -0.03 -0.01 -0.06 0.07 -0.01 0.02 0.00 4 6 -0.13 0.00 -0.02 -0.03 -0.14 -0.12 0.03 0.00 0.02 5 1 -0.21 0.04 -0.24 -0.04 0.18 -0.08 0.03 -0.03 0.02 6 1 0.01 0.11 0.45 -0.01 0.18 -0.08 -0.01 -0.07 -0.14 7 1 0.21 0.04 0.24 -0.04 -0.18 -0.08 -0.03 -0.03 -0.02 8 1 -0.01 0.11 -0.45 -0.01 -0.18 -0.08 0.01 -0.07 0.14 9 6 -0.02 0.00 -0.05 0.01 -0.02 0.02 0.00 0.00 0.02 10 6 0.02 0.00 0.05 0.01 0.02 0.02 0.00 0.00 -0.02 11 1 -0.17 0.03 0.17 0.30 -0.08 0.41 0.06 0.00 -0.06 12 1 0.17 0.03 -0.17 0.30 0.08 0.41 -0.06 0.00 0.06 13 6 0.00 0.00 -0.04 0.01 -0.01 0.03 -0.08 0.03 -0.08 14 6 0.00 0.00 0.04 0.01 0.01 0.03 0.08 0.03 0.08 15 6 0.00 0.00 0.02 0.00 -0.01 -0.01 0.03 0.03 0.05 16 6 0.00 0.00 -0.02 0.00 0.01 -0.01 -0.03 0.03 -0.05 17 8 0.00 0.01 0.00 -0.01 -0.02 0.00 0.01 0.07 0.00 18 8 0.00 0.01 0.00 -0.01 0.02 0.00 -0.01 0.07 0.00 19 8 0.00 -0.03 0.00 -0.01 0.00 -0.01 0.00 -0.18 0.00 20 1 -0.22 -0.03 0.04 0.12 -0.17 -0.15 -0.46 -0.38 -0.23 21 1 0.22 -0.03 -0.04 0.12 0.17 -0.15 0.46 -0.38 0.23 22 1 0.13 0.15 0.07 0.06 0.16 0.09 -0.08 -0.08 -0.02 23 1 -0.13 0.15 -0.07 0.06 -0.16 0.09 0.08 -0.08 0.02 31 32 33 A A A Frequencies -- 1095.9805 1099.5850 1101.8415 Red. masses -- 1.1733 5.1418 1.6995 Frc consts -- 0.8303 3.6629 1.2156 IR Inten -- 3.2120 2.8598 9.3832 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.01 0.00 -0.02 0.01 -0.02 0.01 0.10 2 6 -0.01 -0.01 0.02 0.01 0.02 -0.02 0.06 -0.08 -0.08 3 6 -0.01 0.01 0.02 0.01 -0.02 -0.02 -0.06 -0.08 0.08 4 6 0.00 -0.02 -0.01 0.00 0.02 0.01 0.02 0.01 -0.10 5 1 0.01 0.11 0.04 0.00 -0.10 -0.04 0.12 0.17 0.27 6 1 -0.02 -0.03 -0.03 0.01 0.00 0.01 0.07 0.26 0.12 7 1 0.01 -0.11 0.04 0.00 0.10 -0.04 -0.12 0.17 -0.27 8 1 -0.02 0.03 -0.03 0.01 0.00 0.01 -0.07 0.26 -0.12 9 6 0.00 0.00 -0.01 0.00 0.00 0.02 -0.05 0.00 -0.01 10 6 0.00 0.00 -0.01 0.00 0.00 0.02 0.05 0.00 0.01 11 1 0.13 -0.01 0.04 -0.15 0.00 -0.09 0.15 -0.11 0.02 12 1 0.13 0.01 0.04 -0.15 0.00 -0.09 -0.15 -0.11 -0.02 13 6 -0.05 0.03 -0.03 0.23 -0.01 0.20 -0.04 0.02 0.01 14 6 -0.05 -0.03 -0.03 0.23 0.01 0.20 0.04 0.02 -0.01 15 6 0.03 0.00 0.00 -0.01 -0.07 -0.04 0.00 0.01 0.00 16 6 0.03 0.00 0.00 -0.01 0.07 -0.04 0.00 0.01 0.00 17 8 0.01 0.03 0.01 -0.06 -0.13 -0.04 0.00 0.01 0.00 18 8 0.01 -0.03 0.01 -0.06 0.13 -0.04 0.00 0.01 0.00 19 8 -0.02 0.00 -0.01 -0.23 0.00 -0.17 0.00 -0.03 0.00 20 1 0.32 0.56 0.22 0.36 0.22 0.33 0.11 -0.09 -0.14 21 1 0.32 -0.56 0.22 0.36 -0.22 0.33 -0.11 -0.09 0.14 22 1 -0.01 0.00 0.01 0.01 -0.03 -0.02 0.15 0.36 0.20 23 1 -0.01 0.00 0.01 0.01 0.03 -0.02 -0.15 0.36 -0.20 34 35 36 A A A Frequencies -- 1160.6184 1167.5007 1182.3586 Red. masses -- 1.1603 1.1564 1.2250 Frc consts -- 0.9208 0.9287 1.0089 IR Inten -- 1.3473 3.2310 0.6745 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 -0.02 0.08 0.00 -0.02 -0.01 -0.02 -0.05 2 6 0.03 0.03 -0.01 0.01 0.00 -0.01 -0.02 0.04 0.04 3 6 0.03 -0.03 -0.01 -0.01 0.00 0.01 -0.02 -0.04 0.04 4 6 -0.05 0.00 -0.02 -0.08 0.00 0.02 -0.01 0.02 -0.05 5 1 0.09 0.39 0.29 0.01 0.51 0.17 -0.05 -0.10 -0.12 6 1 -0.09 -0.35 -0.30 -0.07 -0.41 -0.08 0.02 0.08 -0.01 7 1 0.09 -0.38 0.29 -0.02 0.51 -0.17 -0.05 0.10 -0.12 8 1 -0.09 0.35 -0.30 0.07 -0.41 0.08 0.02 -0.08 -0.01 9 6 0.03 0.03 0.03 0.00 -0.01 0.00 0.04 0.02 0.03 10 6 0.03 -0.03 0.03 0.00 -0.01 0.00 0.04 -0.02 0.03 11 1 -0.12 -0.02 -0.08 0.06 0.00 0.12 -0.20 -0.05 -0.38 12 1 -0.12 0.02 -0.08 -0.06 0.00 -0.12 -0.20 0.05 -0.38 13 6 0.02 0.01 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 14 6 0.02 -0.01 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 15 6 -0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 16 6 -0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 19 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 20 1 -0.09 -0.03 0.01 0.02 0.00 -0.01 0.08 0.03 -0.02 21 1 -0.09 0.03 0.01 -0.02 0.00 0.01 0.08 -0.03 -0.02 22 1 0.03 -0.01 0.04 -0.01 -0.03 -0.01 0.21 0.41 0.22 23 1 0.03 0.01 0.04 0.01 -0.03 0.01 0.21 -0.41 0.22 37 38 39 A A A Frequencies -- 1198.6993 1203.0928 1208.2658 Red. masses -- 1.4780 1.5012 2.0265 Frc consts -- 1.2512 1.2802 1.7431 IR Inten -- 92.1127 0.8586 162.6332 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.01 0.00 -0.04 0.03 -0.01 0.01 0.01 2 6 -0.01 0.01 -0.02 0.03 -0.09 -0.02 -0.02 0.01 -0.01 3 6 0.01 0.01 0.02 0.03 0.09 -0.02 0.02 0.01 0.01 4 6 0.01 0.01 -0.01 0.00 0.04 0.03 0.01 0.01 -0.01 5 1 0.01 0.04 0.04 0.07 0.10 0.15 -0.01 -0.02 -0.01 6 1 0.03 0.18 0.06 -0.01 -0.06 0.04 0.04 0.19 0.07 7 1 -0.01 0.04 -0.04 0.07 -0.10 0.15 0.01 -0.02 0.01 8 1 -0.03 0.18 -0.06 -0.01 0.06 0.04 -0.04 0.19 -0.07 9 6 0.00 -0.02 -0.01 -0.07 -0.05 -0.04 0.00 -0.01 -0.01 10 6 0.00 -0.02 0.01 -0.07 0.05 -0.04 0.00 -0.01 0.01 11 1 0.31 0.01 0.47 0.11 0.10 0.22 0.25 0.01 0.42 12 1 -0.31 0.01 -0.47 0.11 -0.10 0.22 -0.25 0.01 -0.42 13 6 -0.01 0.02 -0.02 0.02 0.01 0.00 0.01 -0.03 0.02 14 6 0.01 0.02 0.02 0.02 -0.01 0.00 -0.01 -0.03 -0.02 15 6 0.05 -0.07 0.05 0.00 0.00 0.00 -0.08 0.10 -0.07 16 6 -0.05 -0.07 -0.05 0.00 0.00 0.00 0.08 0.10 0.07 17 8 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.03 0.00 18 8 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.03 0.00 19 8 0.00 0.12 0.00 0.00 0.00 -0.01 0.00 -0.18 0.00 20 1 -0.11 -0.12 -0.08 -0.07 -0.01 0.03 0.21 0.21 0.11 21 1 0.11 -0.12 0.08 -0.07 0.01 0.03 -0.21 0.21 -0.11 22 1 -0.11 -0.27 -0.09 0.21 0.55 0.10 -0.10 -0.26 -0.09 23 1 0.11 -0.27 0.09 0.21 -0.55 0.10 0.10 -0.26 0.09 40 41 42 A A A Frequencies -- 1242.7587 1303.9936 1335.8906 Red. masses -- 1.1072 2.6346 1.3208 Frc consts -- 1.0075 2.6395 1.3887 IR Inten -- 3.2019 0.0541 0.0014 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 0.00 0.00 -0.01 0.00 0.01 -0.05 -0.01 2 6 0.01 -0.02 0.00 -0.01 -0.01 0.00 -0.04 -0.02 -0.07 3 6 0.01 0.02 0.00 0.01 -0.01 0.00 0.04 -0.02 0.07 4 6 0.00 -0.05 0.00 0.00 -0.01 0.00 -0.01 -0.05 0.01 5 1 0.07 0.36 0.22 -0.02 0.03 0.00 0.02 0.22 0.12 6 1 0.06 0.40 0.28 0.01 0.05 0.02 0.05 0.23 0.16 7 1 0.07 -0.36 0.22 0.02 0.03 0.00 -0.02 0.22 -0.12 8 1 0.06 -0.40 0.28 -0.01 0.05 -0.02 -0.05 0.23 -0.16 9 6 -0.02 0.01 -0.02 0.00 0.01 0.00 -0.03 0.06 -0.02 10 6 -0.02 -0.01 -0.02 0.00 0.01 0.00 0.03 0.06 0.02 11 1 -0.12 0.01 -0.23 -0.03 0.00 0.00 -0.20 -0.02 -0.31 12 1 -0.12 -0.01 -0.23 0.03 0.00 0.00 0.20 -0.02 0.31 13 6 0.01 0.01 0.00 0.17 0.09 0.16 -0.01 0.00 -0.01 14 6 0.01 -0.01 0.00 -0.17 0.09 -0.16 0.01 0.00 0.01 15 6 0.00 0.00 0.00 -0.07 0.03 -0.05 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.07 0.03 0.05 0.00 0.00 0.00 17 8 0.00 0.00 0.00 -0.02 -0.05 -0.02 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.02 -0.05 0.02 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 20 1 -0.05 0.00 0.02 -0.21 -0.57 -0.21 0.02 0.03 0.00 21 1 -0.05 0.00 0.02 0.21 -0.57 0.21 -0.02 0.03 0.00 22 1 -0.03 -0.04 -0.04 -0.03 -0.07 -0.02 -0.18 -0.39 -0.14 23 1 -0.03 0.04 -0.04 0.03 -0.07 0.02 0.18 -0.39 0.14 43 44 45 A A A Frequencies -- 1391.5388 1401.5413 1409.4229 Red. masses -- 8.1498 1.1166 3.5019 Frc consts -- 9.2979 1.2923 4.0986 IR Inten -- 220.4129 5.3843 1.5326 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.01 -0.01 0.06 -0.03 0.03 0.29 0.12 2 6 -0.01 0.00 -0.01 0.00 -0.02 -0.02 0.01 -0.09 -0.04 3 6 -0.01 0.00 -0.01 0.00 -0.02 0.02 0.01 0.09 -0.04 4 6 0.00 -0.02 -0.01 0.01 0.06 0.03 0.03 -0.29 0.12 5 1 0.10 -0.08 0.05 0.35 -0.25 0.19 -0.07 -0.19 -0.19 6 1 -0.06 -0.04 0.13 -0.23 -0.24 0.39 -0.05 -0.27 -0.27 7 1 0.10 0.08 0.05 -0.35 -0.25 -0.19 -0.07 0.19 -0.19 8 1 -0.06 0.04 0.13 0.23 -0.24 -0.39 -0.05 0.27 -0.27 9 6 0.01 0.00 0.00 -0.01 0.01 0.00 -0.02 -0.03 -0.01 10 6 0.01 0.00 0.00 0.01 0.01 0.00 -0.02 0.03 -0.01 11 1 -0.01 -0.01 -0.02 0.00 -0.02 0.01 -0.14 0.07 -0.35 12 1 -0.01 0.01 -0.02 0.00 -0.02 -0.01 -0.14 -0.07 -0.35 13 6 -0.11 -0.02 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.11 0.02 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.33 -0.22 0.26 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.33 0.22 0.26 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.02 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.02 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.26 0.00 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.23 -0.25 -0.20 0.00 -0.01 0.00 -0.01 0.01 0.02 21 1 -0.23 0.25 -0.20 0.00 -0.01 0.00 -0.01 -0.01 0.02 22 1 0.00 0.00 0.02 -0.03 -0.06 -0.02 0.04 0.11 -0.01 23 1 0.00 0.00 0.02 0.03 -0.06 0.02 0.04 -0.11 -0.01 46 47 48 A A A Frequencies -- 1415.1977 1442.3964 1470.7320 Red. masses -- 1.1212 2.2877 6.0532 Frc consts -- 1.3230 2.8042 7.7144 IR Inten -- 3.2348 2.8755 95.6578 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 -0.05 0.05 0.10 0.17 0.00 0.01 -0.06 2 6 0.00 0.01 0.00 -0.02 -0.08 -0.08 0.02 -0.06 0.18 3 6 0.00 -0.01 0.00 0.02 -0.08 0.08 0.02 0.06 0.18 4 6 -0.01 -0.04 -0.05 -0.05 0.10 -0.17 0.00 -0.01 -0.06 5 1 0.35 -0.25 0.19 -0.15 -0.28 -0.23 -0.04 -0.19 -0.17 6 1 -0.23 -0.24 0.40 0.02 -0.33 -0.32 -0.02 -0.11 -0.08 7 1 0.35 0.25 0.19 0.15 -0.28 0.23 -0.04 0.19 -0.17 8 1 -0.23 0.24 0.40 -0.02 -0.33 0.32 -0.02 0.11 -0.08 9 6 0.01 0.01 0.01 -0.03 0.05 -0.02 -0.07 0.15 -0.06 10 6 0.01 -0.01 0.01 0.03 0.05 0.02 -0.07 -0.15 -0.06 11 1 0.00 -0.01 -0.01 -0.05 -0.07 -0.02 0.13 0.01 -0.11 12 1 0.00 0.01 -0.01 0.05 -0.07 0.02 0.13 -0.01 -0.11 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.10 0.38 -0.03 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.10 -0.38 -0.03 15 6 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 -0.03 0.03 16 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.03 0.03 17 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 18 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 19 8 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 20 1 0.02 0.01 0.01 0.02 0.00 -0.01 -0.37 0.07 -0.07 21 1 0.02 -0.01 0.01 -0.02 0.00 0.01 -0.37 -0.07 -0.07 22 1 0.01 0.00 0.01 -0.11 -0.23 -0.07 0.01 -0.06 -0.06 23 1 0.01 0.00 0.01 0.11 -0.23 0.07 0.01 0.06 -0.06 49 50 51 A A A Frequencies -- 1544.1328 1665.6954 1691.7639 Red. masses -- 4.5785 9.5867 8.3909 Frc consts -- 6.4320 15.6716 14.1494 IR Inten -- 1.9070 14.3369 17.1335 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 0.08 0.00 0.02 -0.03 -0.03 -0.01 -0.08 2 6 -0.17 0.01 -0.22 0.11 -0.12 0.16 0.26 -0.13 0.31 3 6 -0.17 -0.01 -0.22 0.11 0.12 0.16 -0.26 -0.13 -0.31 4 6 0.03 -0.03 0.08 0.00 -0.02 -0.03 0.03 -0.01 0.08 5 1 0.00 0.08 0.05 -0.04 -0.08 -0.08 -0.03 -0.01 -0.04 6 1 0.03 0.12 0.13 0.01 -0.08 -0.11 0.01 -0.05 -0.15 7 1 0.00 -0.08 0.05 -0.04 0.08 -0.08 0.03 -0.01 0.04 8 1 0.03 -0.12 0.13 0.01 0.08 -0.11 -0.01 -0.05 0.15 9 6 0.09 0.23 0.08 -0.14 0.44 -0.12 -0.25 0.19 -0.23 10 6 0.09 -0.23 0.08 -0.14 -0.44 -0.12 0.25 0.19 0.23 11 1 0.25 -0.05 0.29 0.10 0.10 0.08 0.04 -0.15 0.13 12 1 0.25 0.05 0.29 0.10 -0.10 0.08 -0.04 -0.15 -0.13 13 6 0.01 0.07 0.00 0.01 -0.33 -0.03 -0.01 0.00 0.01 14 6 0.01 -0.07 0.00 0.01 0.33 -0.03 0.01 0.00 -0.01 15 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 16 6 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 17 8 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 20 1 -0.07 0.02 -0.01 0.09 -0.05 0.18 -0.01 0.00 0.00 21 1 -0.07 -0.02 -0.01 0.09 0.05 0.18 0.01 0.00 0.00 22 1 0.26 0.15 0.23 0.08 -0.02 0.00 -0.02 -0.31 0.03 23 1 0.26 -0.15 0.23 0.08 0.02 0.00 0.02 -0.31 -0.03 52 53 54 A A A Frequencies -- 2098.6455 2176.0230 2980.7288 Red. masses -- 13.1566 12.8710 1.0869 Frc consts -- 34.1406 35.9077 5.6898 IR Inten -- 632.3479 202.3303 0.0431 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 -0.06 0.00 0.02 2 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 -0.02 5 1 0.00 0.00 0.01 0.00 -0.01 0.00 0.34 0.18 -0.38 6 1 0.01 0.00 0.01 -0.01 -0.01 0.00 0.40 -0.16 0.14 7 1 0.00 0.00 -0.01 0.00 0.01 0.00 -0.34 0.18 0.38 8 1 -0.01 0.00 -0.01 -0.01 0.01 0.00 -0.40 -0.16 -0.14 9 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 11 1 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 12 1 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 13 6 -0.03 -0.04 -0.03 -0.05 0.01 -0.04 0.00 0.00 0.00 14 6 0.03 -0.04 0.03 -0.05 -0.01 -0.04 0.00 0.00 0.00 15 6 0.26 0.49 0.19 0.23 0.53 0.17 0.00 0.00 0.00 16 6 -0.26 0.49 -0.19 0.23 -0.53 0.17 0.00 0.00 0.00 17 8 -0.15 -0.34 -0.11 -0.14 -0.31 -0.10 0.00 0.00 0.00 18 8 0.15 -0.34 0.11 -0.14 0.31 -0.10 0.00 0.00 0.00 19 8 0.00 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 20 1 0.00 0.02 0.03 -0.02 0.07 -0.04 0.00 0.00 0.00 21 1 0.00 0.02 -0.03 -0.02 -0.07 -0.04 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3003.4036 3071.9395 3073.1764 Red. masses -- 1.0939 1.0479 1.0517 Frc consts -- 5.8138 5.8262 5.8520 IR Inten -- 17.0988 11.7113 4.7067 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 -0.02 -0.02 0.02 -0.03 -0.01 0.03 -0.03 2 6 0.00 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 0.00 0.00 0.00 0.00 0.00 4 6 0.06 0.00 -0.02 -0.02 -0.02 -0.03 0.01 0.03 0.03 5 1 -0.34 -0.19 0.39 -0.30 -0.13 0.30 -0.31 -0.14 0.31 6 1 -0.38 0.16 -0.14 0.50 -0.18 0.13 0.49 -0.18 0.13 7 1 -0.34 0.19 0.39 -0.30 0.13 0.30 0.31 -0.14 -0.31 8 1 -0.38 -0.16 -0.14 0.50 0.18 0.14 -0.49 -0.18 -0.13 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 12 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3165.2071 3166.3744 3186.6538 Red. masses -- 1.0789 1.0780 1.0773 Frc consts -- 6.3684 6.3681 6.4458 IR Inten -- 57.6904 4.6767 32.5344 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 0.01 -0.06 0.00 -0.01 0.05 0.00 0.00 -0.01 0.00 3 6 -0.01 -0.06 0.00 -0.01 -0.05 0.00 0.00 -0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.01 -0.01 0.00 -0.01 -0.03 -0.03 -0.04 10 6 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.03 -0.03 0.04 11 1 0.10 0.68 -0.07 0.10 0.68 -0.07 0.02 0.11 -0.01 12 1 -0.10 0.69 0.07 0.10 -0.68 -0.07 -0.02 0.11 0.01 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.01 -0.01 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 21 1 -0.01 -0.01 -0.01 0.01 0.01 0.01 0.00 0.00 0.00 22 1 0.06 -0.06 0.07 0.08 -0.08 0.10 -0.39 0.35 -0.46 23 1 -0.06 -0.06 -0.07 0.08 0.08 0.10 0.39 0.35 0.46 61 62 63 A A A Frequencies -- 3196.8542 3224.5022 3230.5982 Red. masses -- 1.0863 1.0806 1.0871 Frc consts -- 6.5411 6.6197 6.6847 IR Inten -- 59.2444 46.3278 82.8253 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.03 0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.03 -0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.02 0.14 -0.01 0.00 -0.01 0.00 0.00 0.02 0.00 12 1 0.02 -0.14 -0.01 0.00 -0.01 0.00 0.00 -0.02 0.00 13 6 0.00 0.00 0.00 -0.02 0.04 -0.04 0.02 -0.04 0.04 14 6 0.00 0.00 0.00 0.02 0.04 0.04 0.02 0.04 0.04 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.01 -0.02 0.02 0.24 -0.41 0.52 -0.23 0.41 -0.52 21 1 0.01 0.02 0.02 -0.24 -0.41 -0.52 -0.23 -0.41 -0.52 22 1 -0.38 0.35 -0.45 0.00 0.00 0.00 -0.01 0.01 -0.01 23 1 -0.38 -0.35 -0.45 0.00 0.00 0.00 -0.01 -0.01 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1479.199922048.832492672.03654 X 1.00000 0.00000 0.00255 Y 0.00000 1.00000 0.00000 Z -0.00255 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05855 0.04227 0.03241 Rotational constants (GHZ): 1.22008 0.88086 0.67542 1 imaginary frequencies ignored. Zero-point vibrational energy 486506.6 (Joules/Mol) 116.27786 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 87.56 178.22 200.30 241.00 314.98 (Kelvin) 337.77 370.97 517.17 562.03 642.56 720.57 798.41 837.26 865.44 970.08 1004.40 1056.83 1110.09 1154.39 1179.47 1262.65 1283.29 1397.17 1405.34 1416.98 1434.26 1523.87 1530.65 1538.04 1576.87 1582.06 1585.30 1669.87 1679.77 1701.15 1724.66 1730.98 1738.42 1788.05 1876.15 1922.05 2002.11 2016.50 2027.84 2036.15 2075.28 2116.05 2221.66 2396.56 2434.07 3019.48 3130.81 4288.60 4321.22 4419.83 4421.61 4554.02 4555.70 4584.88 4599.55 4639.33 4648.10 Zero-point correction= 0.185301 (Hartree/Particle) Thermal correction to Energy= 0.195301 Thermal correction to Enthalpy= 0.196245 Thermal correction to Gibbs Free Energy= 0.149537 Sum of electronic and zero-point Energies= 0.134881 Sum of electronic and thermal Energies= 0.144881 Sum of electronic and thermal Enthalpies= 0.145826 Sum of electronic and thermal Free Energies= 0.099118 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.553 39.241 98.305 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.472 Vibrational 120.776 33.280 26.396 Vibration 1 0.597 1.973 4.429 Vibration 2 0.610 1.929 3.039 Vibration 3 0.615 1.914 2.815 Vibration 4 0.624 1.882 2.463 Vibration 5 0.647 1.812 1.968 Vibration 6 0.655 1.788 1.842 Vibration 7 0.667 1.750 1.676 Vibration 8 0.734 1.556 1.124 Vibration 9 0.758 1.490 0.998 Vibration 10 0.806 1.368 0.806 Vibration 11 0.856 1.248 0.656 Vibration 12 0.910 1.129 0.534 Vibration 13 0.939 1.070 0.482 Vibration 14 0.960 1.029 0.447 Q Log10(Q) Ln(Q) Total Bot 0.165081D-68 -68.782303 -158.377105 Total V=0 0.281748D+17 16.449860 37.877203 Vib (Bot) 0.173519D-82 -82.760653 -190.563446 Vib (Bot) 1 0.339287D+01 0.530568 1.221677 Vib (Bot) 2 0.164830D+01 0.217037 0.499746 Vib (Bot) 3 0.146089D+01 0.164618 0.379047 Vib (Bot) 4 0.120411D+01 0.080666 0.185741 Vib (Bot) 5 0.903932D+00 -0.043864 -0.101001 Vib (Bot) 6 0.837215D+00 -0.077163 -0.177675 Vib (Bot) 7 0.754113D+00 -0.122564 -0.282213 Vib (Bot) 8 0.510106D+00 -0.292340 -0.673137 Vib (Bot) 9 0.459388D+00 -0.337820 -0.777859 Vib (Bot) 10 0.385041D+00 -0.414493 -0.954405 Vib (Bot) 11 0.327927D+00 -0.484222 -1.114963 Vib (Bot) 12 0.281464D+00 -0.550577 -1.267750 Vib (Bot) 13 0.261352D+00 -0.582774 -1.341888 Vib (Bot) 14 0.247854D+00 -0.605803 -1.394914 Vib (V=0) 0.296149D+03 2.471510 5.690863 Vib (V=0) 1 0.392952D+01 0.594339 1.368517 Vib (V=0) 2 0.222247D+01 0.346836 0.798619 Vib (V=0) 3 0.204409D+01 0.310499 0.714951 Vib (V=0) 4 0.180380D+01 0.256187 0.589893 Vib (V=0) 5 0.153300D+01 0.185543 0.427228 Vib (V=0) 6 0.147516D+01 0.168838 0.388764 Vib (V=0) 7 0.140481D+01 0.147618 0.339904 Vib (V=0) 8 0.121429D+01 0.084322 0.194158 Vib (V=0) 9 0.117900D+01 0.071513 0.164665 Vib (V=0) 10 0.113108D+01 0.053492 0.123169 Vib (V=0) 11 0.109794D+01 0.040580 0.093439 Vib (V=0) 12 0.107378D+01 0.030915 0.071184 Vib (V=0) 13 0.106419D+01 0.027017 0.062209 Vib (V=0) 14 0.105806D+01 0.024511 0.056438 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.101867D+07 6.008034 13.834010 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000020 0.000000219 -0.000000100 2 6 -0.000000171 0.000000048 -0.000000047 3 6 -0.000000258 -0.000000110 -0.000000073 4 6 -0.000000013 0.000000010 0.000000090 5 1 0.000000022 -0.000000007 0.000000066 6 1 -0.000000097 -0.000000010 -0.000000072 7 1 0.000000300 -0.000000119 -0.000000145 8 1 -0.000000235 -0.000000147 -0.000000127 9 6 -0.000000408 -0.000000197 0.000000075 10 6 -0.000000550 0.000000074 -0.000000020 11 1 -0.000000013 -0.000000130 0.000000011 12 1 -0.000000027 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File lengths (MBytes): RWF= 40 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 15 16:40:44 2013.