Entering Link 1 = C:\G09W\l1.exe PID= 5036. 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 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=2GB %chk=H:\3rdyearlab\mod_3\diels\ts_opt_ckaye.chk ------------------------------------------------------------------- # opt=(calcall,ts,noeigentest,cartesian) freq am1 geom=connectivity ------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=10,26=1,38=1,57=2/1,3; 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 0.29508 0.57377 0. C 1.71128 0.41222 0.27438 C 0.76305 3.03581 0.27446 C -0.22266 2.00601 0.00078 C 2.42984 1.46723 -1.51744 H 3.54956 1.46026 -1.53083 H 2.07935 0.92777 -2.43403 C 1.98921 2.68378 -1.51791 H 2.84497 3.4059 -1.53258 H 1.3739 2.87311 -2.43418 H -1.25528 2.28635 0.00174 H -0.31961 -0.30205 -0.00048 H 1.35738 2.88189 1.15081 H 0.39369 4.03998 0.2641 H 2.06938 0.91043 1.151 H 2.06938 -0.59603 0.26401 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= 58 maximum allowed number of steps= 100. 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 0.295082 0.573770 0.000000 2 2 C 0 1.711283 0.412219 0.274379 3 3 C 0 0.763048 3.035806 0.274465 4 4 C 0 -0.222656 2.006012 0.000781 5 5 C 0 2.429844 1.467227 -1.517443 6 6 H 0 3.549564 1.460257 -1.530829 7 7 H 0 2.079347 0.927774 -2.434030 8 8 C 0 1.989209 2.683784 -1.517911 9 9 H 0 2.844967 3.405897 -1.532579 10 10 H 0 1.373905 2.873110 -2.434183 11 11 H 0 -1.255278 2.286354 0.001735 12 12 H 0 -0.319606 -0.302048 -0.000478 13 13 H 0 1.357380 2.881887 1.150809 14 14 H 0 0.393685 4.039979 0.264098 15 15 H 0 2.069379 0.910426 1.150995 16 16 H 0 2.069379 -0.596027 0.264009 --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.295082 0.573770 0.000000 2 6 0 1.711283 0.412219 0.274379 3 6 0 0.763048 3.035806 0.274465 4 6 0 -0.222656 2.006012 0.000781 5 6 0 2.429844 1.467227 -1.517443 6 1 0 3.549564 1.460257 -1.530829 7 1 0 2.079347 0.927774 -2.434030 8 6 0 1.989209 2.683784 -1.517911 9 1 0 2.844967 3.405897 -1.532579 10 1 0 1.373905 2.873110 -2.434183 11 1 0 -1.255278 2.286354 0.001735 12 1 0 -0.319606 -0.302048 -0.000478 13 1 0 1.357380 2.881887 1.150809 14 1 0 0.393685 4.039979 0.264098 15 1 0 2.069379 0.910426 1.150995 16 1 0 2.069379 -0.596027 0.264009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.451553 0.000000 3 C 2.521100 2.789688 0.000000 4 C 1.522948 2.520943 1.451548 0.000000 5 C 2.767329 2.200000 2.906817 3.103393 0.000000 6 H 3.704180 2.781446 3.675066 4.107715 1.119822 7 H 3.038655 2.781501 3.675920 3.519960 1.119817 8 C 3.102624 2.906811 2.200000 2.767335 1.293897 9 H 4.107511 3.675928 2.781503 3.704211 1.982673 10 H 3.517963 3.675067 2.781436 3.038077 1.982908 11 H 2.310100 3.519545 2.170184 1.070000 4.069274 12 H 1.070000 2.170307 3.519802 2.310096 3.604302 13 H 2.789308 2.644360 1.070000 2.141549 3.204842 14 H 3.477654 3.859640 1.070000 2.141549 3.733481 15 H 2.141555 1.070000 2.644248 2.788679 2.749641 16 H 2.141555 1.070000 3.859641 3.477546 2.749641 6 7 8 9 10 6 H 0.000000 7 H 1.805782 0.000000 8 C 1.982900 1.982667 0.000000 9 H 2.069293 2.745884 1.119814 0.000000 10 H 2.746943 2.069294 1.119820 1.805762 0.000000 11 H 5.110547 4.347231 3.604714 4.518794 3.631884 12 H 4.518647 3.631751 4.067975 5.109864 4.344252 13 H 3.744047 4.146187 2.749639 3.112566 3.585040 14 H 4.453796 4.450525 2.749639 3.104656 3.098892 15 H 3.112144 3.585081 3.205352 3.745728 4.146000 16 H 3.104947 3.098626 3.733473 4.454734 4.449588 11 12 13 14 15 11 H 0.000000 12 H 2.752329 0.000000 13 H 2.915649 3.778252 0.000000 14 H 2.421387 4.408173 1.748182 0.000000 15 H 3.777211 2.916031 2.096092 3.659049 0.000000 16 H 4.407976 2.421493 3.659132 4.929554 1.748183 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 1.251764 0.761907 -0.443579 2 6 0 0.425335 1.394966 0.567984 3 6 0 0.426208 -1.394723 0.568029 4 6 0 1.252763 -0.761041 -0.443032 5 6 0 -1.501130 0.646457 -0.185985 6 1 0 -2.330371 1.033364 0.459509 7 1 0 -1.672736 1.034612 -1.222265 8 6 0 -1.500352 -0.647439 -0.186912 9 1 0 -2.329834 -1.035927 0.457309 10 1 0 -1.670500 -1.034681 -1.223778 11 1 0 1.937734 -1.375481 -0.989089 12 1 0 1.935431 1.376847 -0.990706 13 1 0 0.577447 -1.047914 1.568904 14 1 0 0.424772 -2.464656 0.556148 15 1 0 0.577344 1.048178 1.568749 16 1 0 0.423182 2.464898 0.556186 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2999465 3.4748037 2.3571284 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.9481479503 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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=883444. SCF Done: E(RAM1) = 0.238323298442 A.U. after 14 cycles Convg = 0.3323D-08 -V/T = 1.0112 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.81D-01 Max=4.16D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=6.04D-02 Max=3.74D-01 LinEq1: Iter= 2 NonCon= 51 RMS=5.46D-03 Max=3.02D-02 LinEq1: Iter= 3 NonCon= 51 RMS=6.48D-04 Max=4.72D-03 LinEq1: Iter= 4 NonCon= 51 RMS=1.47D-04 Max=1.41D-03 LinEq1: Iter= 5 NonCon= 51 RMS=2.10D-05 Max=1.07D-04 LinEq1: Iter= 6 NonCon= 51 RMS=2.77D-06 Max=2.36D-05 LinEq1: Iter= 7 NonCon= 51 RMS=3.58D-07 Max=1.73D-06 LinEq1: Iter= 8 NonCon= 15 RMS=5.52D-08 Max=4.37D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.03D-08 Max=7.27D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.45D-09 Max=8.15D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 67.12 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) Virtual (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 -- -1.32038 -1.20813 -1.08401 -0.88041 -0.76373 Alpha occ. eigenvalues -- -0.70442 -0.60046 -0.57879 -0.52642 -0.51121 Alpha occ. eigenvalues -- -0.48524 -0.46736 -0.46030 -0.41924 -0.40060 Alpha occ. eigenvalues -- -0.31879 -0.31531 Alpha virt. eigenvalues -- 0.01360 0.01719 0.08573 0.14331 0.15352 Alpha virt. eigenvalues -- 0.16559 0.17280 0.17920 0.18257 0.18515 Alpha virt. eigenvalues -- 0.18834 0.19319 0.19794 0.19975 0.20560 Alpha virt. eigenvalues -- 0.21735 0.21994 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.173357 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.140020 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.140032 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.173411 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.186354 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.914024 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 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 C 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 0.912086 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.186330 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.914003 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.912096 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.865955 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.865938 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.894076 0.000000 0.000000 0.000000 14 H 0.000000 0.914122 0.000000 0.000000 15 H 0.000000 0.000000 0.894083 0.000000 16 H 0.000000 0.000000 0.000000 0.914112 Mulliken atomic charges: 1 1 C -0.173357 2 C -0.140020 3 C -0.140032 4 C -0.173411 5 C -0.186354 6 H 0.085976 7 H 0.087914 8 C -0.186330 9 H 0.085997 10 H 0.087904 11 H 0.134045 12 H 0.134062 13 H 0.105924 14 H 0.085878 15 H 0.105917 16 H 0.085888 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.039295 2 C 0.051785 3 C 0.051769 4 C -0.039366 5 C -0.012464 8 C -0.012429 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.170373 2 C -0.015043 3 C -0.015082 4 C -0.170459 5 C -0.048016 6 H 0.026242 7 H 0.011877 8 C -0.047997 9 H 0.026348 10 H 0.011811 11 H 0.125086 12 H 0.125053 13 H 0.035728 14 H 0.034526 15 H 0.035701 16 H 0.034547 Sum of APT charges= -0.00005 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.045320 2 C 0.055204 3 C 0.055172 4 C -0.045373 5 C -0.009896 6 H 0.000000 7 H 0.000000 8 C -0.009838 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= -0.00005 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0321 Y= 0.0002 Z= 0.3486 Tot= 0.3501 N-N= 1.399481479503D+02 E-N=-2.360822414742D+02 KE=-2.124777750781D+01 Exact polarizability: 80.617 -0.005 76.360 -2.727 -0.007 44.381 Approx polarizability: 63.961 -0.009 65.135 -3.420 -0.006 31.432 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 0.014191671 0.128519353 0.026462369 2 6 -0.063491494 0.013547109 -0.044974270 3 6 -0.040152917 -0.051028599 -0.044921285 4 6 0.093090150 -0.089744701 0.026229545 5 6 0.059992374 -0.152167821 0.002326246 6 1 -0.001474604 -0.022619492 0.020850910 7 1 -0.005596745 -0.024723830 0.019018076 8 6 -0.051358108 0.155300357 0.002214612 9 1 -0.015602419 0.016485953 0.020856055 10 1 -0.020094515 0.015394171 0.019020008 11 1 -0.014448431 -0.004530298 -0.015112291 12 1 -0.013988179 -0.005733874 -0.015094213 13 1 0.031290439 -0.008759837 0.004236614 14 1 -0.003386991 0.023728782 -0.012678996 15 1 0.018447399 0.026735160 0.004255508 16 1 0.012582370 -0.020402433 -0.012688889 ------------------------------------------------------------------- Cartesian Forces: Max 0.155300357 RMS 0.047709187 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 1 out of a maximum of 58 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.41075 -0.01825 -0.01184 0.00503 0.00569 Eigenvalues --- 0.00654 0.01169 0.01363 0.01557 0.02123 Eigenvalues --- 0.02252 0.02850 0.02919 0.04266 0.04367 Eigenvalues --- 0.05002 0.05221 0.07287 0.07654 0.08148 Eigenvalues --- 0.10604 0.11080 0.11826 0.13910 0.13938 Eigenvalues --- 0.14889 0.16814 0.27967 0.28420 0.37641 Eigenvalues --- 0.49067 0.50621 0.55557 0.67859 0.68549 Eigenvalues --- 0.80401 0.80924 0.92640 0.94958 1.03198 Eigenvalues --- 1.12681 1.73382 Eigenvectors required to have negative eigenvalues: Z8 Z5 Z3 Z2 X3 1 0.37033 0.37020 -0.33902 -0.33894 0.33683 X2 X8 Y4 Y5 Y2 1 0.27278 -0.23832 -0.21515 -0.20056 0.19917 RFO step: Lambda0=9.556473671D-03 Lambda=-1.26402488D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.276 TrRot= 0.000085 0.001124 0.002828 0.480218 0.000480 -0.480027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.55762 0.01419 0.00000 0.00798 0.00786 0.56548 Y1 1.08427 0.12852 0.00000 0.03955 0.04078 1.12505 Z1 0.00000 0.02646 0.00000 0.01592 0.01826 0.01826 X2 3.23386 -0.06349 0.00000 -0.00965 -0.00952 3.22434 Y2 0.77898 0.01355 0.00000 0.02137 0.02322 0.80220 Z2 0.51850 -0.04497 0.00000 -0.03285 -0.03157 0.48693 X3 1.44195 -0.04015 0.00000 -0.05695 -0.05773 1.38422 Y3 5.73684 -0.05103 0.00000 -0.01241 -0.01090 5.72594 Z3 0.51866 -0.04492 0.00000 0.03276 0.03373 0.55239 X4 -0.42076 0.09309 0.00000 0.02262 0.02201 -0.39875 Y4 3.79081 -0.08974 0.00000 -0.03599 -0.03494 3.75588 Z4 0.00148 0.02623 0.00000 0.03190 0.03407 0.03554 X5 4.59174 0.05999 0.00000 -0.04003 -0.04167 4.55007 Y5 2.77266 -0.15217 0.00000 -0.03308 -0.03171 2.74095 Z5 -2.86755 0.00233 0.00000 0.05261 0.05289 -2.81466 X6 6.70770 -0.00147 0.00000 -0.04427 -0.04589 6.66181 Y6 2.75949 -0.02262 0.00000 -0.08481 -0.08303 2.67645 Z6 -2.89285 0.02085 0.00000 0.08416 0.08356 -2.80929 X7 3.92940 -0.00560 0.00000 -0.07763 -0.07979 3.84961 Y7 1.75324 -0.02472 0.00000 -0.05813 -0.05727 1.69597 Z7 -4.59965 0.01902 0.00000 0.08837 0.08918 -4.51047 X8 3.75906 -0.05136 0.00000 0.06115 0.05901 3.81807 Y8 5.07162 0.15530 0.00000 0.04300 0.04420 5.11582 Z8 -2.86844 0.00221 0.00000 -0.08382 -0.08375 -2.95219 X9 5.37621 -0.01560 0.00000 0.04911 0.04672 5.42293 Y9 6.43621 0.01649 0.00000 0.02859 0.03011 6.46632 Z9 -2.89615 0.02086 0.00000 -0.00696 -0.00788 -2.90403 X10 2.59630 -0.02009 0.00000 0.02744 0.02451 2.62081 Y10 5.42939 0.01539 0.00000 0.05786 0.05845 5.48784 Z10 -4.59994 0.01902 0.00000 -0.03767 -0.03717 -4.63711 X11 -2.37213 -0.01445 0.00000 0.00011 -0.00064 -2.37277 Y11 4.32058 -0.00453 0.00000 -0.04736 -0.04669 4.27389 Z11 0.00328 -0.01511 0.00000 -0.02884 -0.02595 -0.02267 X12 -0.60397 -0.01399 0.00000 0.01673 0.01691 -0.58706 Y12 -0.57079 -0.00573 0.00000 0.01098 0.01198 -0.55881 Z12 -0.00090 -0.01509 0.00000 -0.03850 -0.03530 -0.03620 X13 2.56508 0.03129 0.00000 0.04288 0.04284 2.60792 Y13 5.44598 -0.00876 0.00000 -0.00425 -0.00215 5.44383 Z13 2.17471 0.00424 0.00000 -0.02026 -0.01974 2.15497 X14 0.74396 -0.00339 0.00000 -0.04809 -0.04924 0.69471 Y14 7.63445 0.02373 0.00000 0.00277 0.00415 7.63860 Z14 0.49907 -0.01268 0.00000 0.02519 0.02603 0.52510 X15 3.91056 0.01845 0.00000 0.02884 0.02950 3.94006 Y15 1.72046 0.02674 0.00000 0.02732 0.02967 1.75012 Z15 2.17507 0.00426 0.00000 -0.03237 -0.03160 2.14346 X16 3.91056 0.01258 0.00000 0.03464 0.03512 3.94568 Y16 -1.12633 -0.02040 0.00000 0.02217 0.02414 -1.10218 Z16 0.49890 -0.01269 0.00000 -0.06612 -0.06473 0.43418 Item Value Threshold Converged? Maximum Force 0.155300 0.000450 NO RMS Force 0.047709 0.000300 NO Maximum Displacement 0.089181 0.001800 NO RMS Displacement 0.043276 0.001200 NO Predicted change in Energy=-2.997855D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.299242 0.595352 0.009661 2 6 0 1.706247 0.424507 0.257671 3 6 0 0.732500 3.030037 0.292312 4 6 0 -0.211011 1.987525 0.018807 5 6 0 2.407795 1.450446 -1.489454 6 1 0 3.525279 1.416317 -1.486613 7 1 0 2.037125 0.897468 -2.386837 8 6 0 2.020433 2.707174 -1.562229 9 1 0 2.869693 3.421828 -1.536747 10 1 0 1.386873 2.904041 -2.453852 11 1 0 -1.255614 2.261646 -0.011998 12 1 0 -0.310659 -0.295708 -0.019159 13 1 0 1.380050 2.880749 1.140360 14 1 0 0.367626 4.042173 0.277870 15 1 0 2.084990 0.926126 1.134271 16 1 0 2.087965 -0.583251 0.229757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.438875 0.000000 3 C 2.489035 2.781756 0.000000 4 C 1.482763 2.485147 1.432427 0.000000 5 C 2.724799 2.144100 2.911428 3.069438 0.000000 6 H 3.649676 2.708337 3.683515 4.068468 1.118009 7 H 2.975687 2.706768 3.664388 3.468352 1.117353 8 C 3.145335 2.936208 2.280863 2.827882 1.317084 9 H 4.121597 3.682047 2.840167 3.737340 2.025323 10 H 3.547095 3.688149 2.825862 3.083388 2.021209 11 H 2.279163 3.495772 2.153050 1.080411 4.032554 12 H 1.080184 2.159457 3.499396 2.285721 3.549763 13 H 2.769417 2.630336 1.077402 2.141776 3.165114 14 H 3.457917 3.857437 1.075993 2.150236 3.742028 15 H 2.136132 1.078655 2.639047 2.764498 2.695004 16 H 2.153387 1.077990 3.859669 3.455239 2.682145 6 7 8 9 10 6 H 0.000000 7 H 1.814997 0.000000 8 C 1.984084 1.988792 0.000000 9 H 2.110540 2.790738 1.110235 0.000000 10 H 2.778787 2.110369 1.111372 1.818774 0.000000 11 H 5.074053 4.282870 3.651602 4.548520 3.654868 12 H 4.449593 3.541421 4.102726 5.122283 4.364372 13 H 3.694260 4.099545 2.782842 3.111061 3.594294 14 H 4.469820 4.447141 2.810686 3.152459 3.129938 15 H 3.030470 3.521550 3.232246 3.738799 4.156217 16 H 3.001678 3.006938 3.747355 4.446604 4.455838 11 12 13 14 15 11 H 0.000000 12 H 2.726362 0.000000 13 H 2.942438 3.780590 0.000000 14 H 2.426769 4.400626 1.765729 0.000000 15 H 3.775869 2.926161 2.077866 3.659578 0.000000 16 H 4.396749 2.428588 3.650977 4.935223 1.759651 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 1.243842 0.750979 -0.430925 2 6 0 0.409996 1.384043 0.556138 3 6 0 0.466895 -1.397131 0.557646 4 6 0 1.261009 -0.731685 -0.431502 5 6 0 -1.467217 0.651482 -0.176386 6 1 0 -2.277551 1.058452 0.477586 7 1 0 -1.612409 1.047404 -1.211105 8 6 0 -1.556273 -0.662427 -0.196896 9 1 0 -2.350844 -1.050813 0.474248 10 1 0 -1.700469 -1.061086 -1.224235 11 1 0 1.937634 -1.340321 -1.013763 12 1 0 1.906518 1.385832 -1.000678 13 1 0 0.561107 -1.038637 1.569279 14 1 0 0.461695 -2.473030 0.544373 15 1 0 0.549652 1.039198 1.568597 16 1 0 0.375157 2.461434 0.547241 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3408012 3.4693563 2.3559200 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.0689325429 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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=883444. SCF Done: E(RAM1) = 0.208752790132 A.U. after 14 cycles Convg = 0.5055D-08 -V/T = 1.0098 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.84D-01 Max=4.51D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.97D-02 Max=3.76D-01 LinEq1: Iter= 2 NonCon= 51 RMS=6.75D-03 Max=3.83D-02 LinEq1: Iter= 3 NonCon= 51 RMS=1.42D-03 Max=1.27D-02 LinEq1: Iter= 4 NonCon= 51 RMS=3.18D-04 Max=3.30D-03 LinEq1: Iter= 5 NonCon= 51 RMS=5.92D-05 Max=6.34D-04 LinEq1: Iter= 6 NonCon= 51 RMS=1.58D-05 Max=1.62D-04 LinEq1: Iter= 7 NonCon= 50 RMS=2.18D-06 Max=1.35D-05 LinEq1: Iter= 8 NonCon= 16 RMS=2.82D-07 Max=2.09D-06 LinEq1: Iter= 9 NonCon= 3 RMS=3.28D-08 Max=1.51D-07 LinEq1: Iter= 10 NonCon= 0 RMS=4.68D-09 Max=1.93D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 66.92 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 0.009545978 0.096653265 0.022138754 2 6 -0.047211604 0.011157077 -0.034843993 3 6 -0.028559512 -0.038099264 -0.034228732 4 6 0.068554819 -0.067161230 0.021677586 5 6 0.044619729 -0.110923727 0.001368544 6 1 -0.001805740 -0.021825005 0.020568867 7 1 -0.006080461 -0.023260866 0.018551409 8 6 -0.037813041 0.111506258 0.003119729 9 1 -0.012708802 0.015066860 0.018331970 10 1 -0.017593899 0.014005425 0.015780607 11 1 -0.009085147 -0.005877001 -0.014317677 12 1 -0.010982805 -0.000735102 -0.014087425 13 1 0.026838245 -0.006283199 -0.000818322 14 1 -0.003067437 0.017793091 -0.011384649 15 1 0.016498132 0.022717332 0.000175530 16 1 0.008851547 -0.014733913 -0.012032198 ------------------------------------------------------------------- Cartesian Forces: Max 0.111506258 RMS 0.035698459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 2 out of a maximum of 58 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 --- -0.40779 -0.00965 -0.00721 0.00564 0.00640 Eigenvalues --- 0.00888 0.01278 0.01490 0.01846 0.02032 Eigenvalues --- 0.02400 0.02809 0.03189 0.04120 0.04615 Eigenvalues --- 0.05320 0.05467 0.07451 0.07991 0.08311 Eigenvalues --- 0.10853 0.11770 0.12327 0.14019 0.14314 Eigenvalues --- 0.15305 0.17114 0.27877 0.29375 0.39195 Eigenvalues --- 0.48633 0.54408 0.56765 0.69893 0.73443 Eigenvalues --- 0.79008 0.84935 0.91428 0.93455 1.06565 Eigenvalues --- 1.16614 1.60123 Eigenvectors required to have negative eigenvalues: Z5 Z8 Z2 Z3 X3 1 0.38267 0.37005 -0.36177 -0.33064 0.31880 X2 X8 Y5 Y2 Y4 1 0.27201 -0.24719 -0.22097 0.21288 -0.18845 RFO step: Lambda0=5.296134857D-03 Lambda=-9.06968851D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.273 TrRot= 0.001092 -0.001659 0.002408 0.190187 0.000488 -0.190257 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.56548 0.00955 0.00000 0.00175 0.00295 0.56843 Y1 1.12505 0.09665 0.00000 0.02341 0.02171 1.14677 Z1 0.01826 0.02214 0.00000 0.03065 0.03268 0.05093 X2 3.22434 -0.04721 0.00000 -0.03607 -0.03468 3.18966 Y2 0.80220 0.01116 0.00000 -0.02822 -0.03005 0.77215 Z2 0.48693 -0.03484 0.00000 0.03469 0.03550 0.52243 X3 1.38422 -0.02856 0.00000 0.01448 0.01621 1.40044 Y3 5.72594 -0.03810 0.00000 -0.01528 -0.01699 5.70895 Z3 0.55239 -0.03423 0.00000 -0.04581 -0.04460 0.50779 X4 -0.39875 0.06855 0.00000 0.02806 0.02943 -0.36932 Y4 3.75588 -0.06716 0.00000 -0.01976 -0.02139 3.73449 Z4 0.03554 0.02168 0.00000 0.00794 0.01018 0.04572 X5 4.55007 0.04462 0.00000 0.04820 0.04810 4.59817 Y5 2.74095 -0.11092 0.00000 -0.00053 -0.00278 2.73817 Z5 -2.81466 0.00137 0.00000 -0.08063 -0.08068 -2.89534 X6 6.66181 -0.00181 0.00000 0.03090 0.03082 6.69263 Y6 2.67645 -0.02183 0.00000 -0.02370 -0.02608 2.65037 Z6 -2.80929 0.02057 0.00000 -0.01587 -0.01691 -2.82620 X7 3.84961 -0.00608 0.00000 0.01586 0.01490 3.86450 Y7 1.69597 -0.02326 0.00000 -0.02581 -0.02815 1.66782 Z7 -4.51047 0.01855 0.00000 -0.03234 -0.03193 -4.54240 X8 3.81807 -0.03781 0.00000 -0.04215 -0.04209 3.77598 Y8 5.11582 0.11151 0.00000 0.00977 0.00758 5.12340 Z8 -2.95219 0.00312 0.00000 0.06769 0.06782 -2.88437 X9 5.42293 -0.01271 0.00000 -0.06908 -0.06887 5.35406 Y9 6.46632 0.01507 0.00000 0.03584 0.03355 6.49987 Z9 -2.90403 0.01833 0.00000 0.11279 0.11204 -2.79199 X10 2.62081 -0.01759 0.00000 -0.08375 -0.08445 2.53636 Y10 5.48784 0.01401 0.00000 0.03415 0.03189 5.51974 Z10 -4.63711 0.01578 0.00000 0.10566 0.10634 -4.53076 X11 -2.37277 -0.00909 0.00000 0.02008 0.02143 -2.35134 Y11 4.27389 -0.00588 0.00000 -0.01146 -0.01296 4.26093 Z11 -0.02267 -0.01432 0.00000 -0.04936 -0.04622 -0.06889 X12 -0.58706 -0.01098 0.00000 -0.02502 -0.02400 -0.61106 Y12 -0.55881 -0.00074 0.00000 0.02891 0.02729 -0.53152 Z12 -0.03620 -0.01409 0.00000 -0.02508 -0.02233 -0.05853 X13 2.60792 0.02684 0.00000 0.03536 0.03784 2.64576 Y13 5.44383 -0.00628 0.00000 0.00952 0.00787 5.45170 Z13 2.15497 -0.00082 0.00000 -0.04100 -0.04036 2.11461 X14 0.69471 -0.00307 0.00000 0.03302 0.03485 0.72956 Y14 7.63860 0.01779 0.00000 0.00252 0.00085 7.63945 Z14 0.52510 -0.01138 0.00000 -0.09062 -0.08927 0.43583 X15 3.94006 0.01650 0.00000 0.03766 0.03989 3.97995 Y15 1.75012 0.02272 0.00000 0.04287 0.04113 1.79126 Z15 2.14346 0.00018 0.00000 -0.02878 -0.02844 2.11502 X16 3.94568 0.00885 0.00000 -0.02357 -0.02233 3.92335 Y16 -1.10218 -0.01473 0.00000 -0.03158 -0.03347 -1.13565 Z16 0.43418 -0.01203 0.00000 0.03554 0.03617 0.47035 Item Value Threshold Converged? Maximum Force 0.111506 0.000450 NO RMS Force 0.035698 0.000300 NO Maximum Displacement 0.112039 0.001800 NO RMS Displacement 0.043272 0.001200 NO Predicted change in Energy=-2.337108D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.300802 0.606842 0.026952 2 6 0 1.687896 0.408603 0.276459 3 6 0 0.741078 3.021045 0.268711 4 6 0 -0.195438 1.976205 0.024193 5 6 0 2.433247 1.448976 -1.532147 6 1 0 3.541590 1.402517 -1.495559 7 1 0 2.045007 0.882571 -2.403736 8 6 0 1.998161 2.711185 -1.526342 9 1 0 2.833246 3.439582 -1.477458 10 1 0 1.342186 2.920919 -2.397578 11 1 0 -1.244273 2.254787 -0.036456 12 1 0 -0.323358 -0.281267 -0.030975 13 1 0 1.400076 2.884913 1.119004 14 1 0 0.386066 4.042622 0.230632 15 1 0 2.106099 0.947892 1.119222 16 1 0 2.076149 -0.600963 0.248898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423229 0.000000 3 C 2.465901 2.778737 0.000000 4 C 1.456508 2.463323 1.424270 0.000000 5 C 2.772598 2.215622 2.928810 3.100024 0.000000 6 H 3.667948 2.750290 3.684447 4.074818 1.109919 7 H 3.004417 2.745108 3.662687 3.480010 1.109601 8 C 3.118013 2.940789 2.213252 2.785001 1.335105 9 H 4.086678 3.684411 2.757072 3.683661 2.031132 10 H 3.509668 3.685338 2.735041 3.020222 2.026327 11 H 2.259867 3.479070 2.149861 1.086895 4.050997 12 H 1.087046 2.148389 3.482542 2.261766 3.584150 13 H 2.755102 2.631508 1.084347 2.137762 3.187156 14 H 3.442867 3.860434 1.082175 2.156581 3.745041 15 H 2.137397 1.084425 2.623855 2.748380 2.718063 16 H 2.158682 1.081999 3.860278 3.442730 2.738958 6 7 8 9 10 6 H 0.000000 7 H 1.826168 0.000000 8 C 2.023792 2.028755 0.000000 9 H 2.156783 2.831539 1.109198 0.000000 10 H 2.820738 2.156121 1.110560 1.827264 0.000000 11 H 5.075415 4.278593 3.597421 4.484015 3.564884 12 H 4.462954 3.548755 4.071896 5.089320 4.316113 13 H 3.690464 4.103049 2.717673 3.017160 3.517243 14 H 4.461751 4.435978 2.731031 3.044654 3.013282 15 H 3.017350 3.524093 3.181173 3.671513 4.104178 16 H 3.033905 3.039458 3.758707 4.458643 4.466115 11 12 13 14 15 11 H 0.000000 12 H 2.698089 0.000000 13 H 2.953765 3.783830 0.000000 14 H 2.434275 4.389503 1.776995 0.000000 15 H 3.777375 2.955680 2.061679 3.650405 0.000000 16 H 4.388842 2.436835 3.655884 4.941618 1.776883 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 1.264820 0.711598 -0.416418 2 6 0 0.466463 1.382587 0.552075 3 6 0 0.419269 -1.395740 0.545265 4 6 0 1.240859 -0.744711 -0.418941 5 6 0 -1.499123 0.688522 -0.198741 6 1 0 -2.270232 1.121473 0.471980 7 1 0 -1.603054 1.090659 -1.227671 8 6 0 -1.532240 -0.646060 -0.181421 9 1 0 -2.313729 -1.034647 0.503118 10 1 0 -1.658403 -1.064602 -1.202327 11 1 0 1.888568 -1.373777 -1.023995 12 1 0 1.931807 1.323958 -1.017927 13 1 0 0.509514 -1.044826 1.567284 14 1 0 0.367795 -2.476486 0.524223 15 1 0 0.538138 1.016652 1.570373 16 1 0 0.449305 2.464420 0.544026 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3600136 3.4842133 2.3591037 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.1989347960 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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=883444. SCF Done: E(RAM1) = 0.185666679089 A.U. after 14 cycles Convg = 0.3720D-08 -V/T = 1.0087 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.77D-01 Max=4.16D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.93D-02 Max=3.69D-01 LinEq1: Iter= 2 NonCon= 51 RMS=5.52D-03 Max=3.35D-02 LinEq1: Iter= 3 NonCon= 51 RMS=7.25D-04 Max=5.64D-03 LinEq1: Iter= 4 NonCon= 51 RMS=1.87D-04 Max=1.63D-03 LinEq1: Iter= 5 NonCon= 51 RMS=2.58D-05 Max=1.75D-04 LinEq1: Iter= 6 NonCon= 51 RMS=5.80D-06 Max=4.83D-05 LinEq1: Iter= 7 NonCon= 51 RMS=8.33D-07 Max=5.40D-06 LinEq1: Iter= 8 NonCon= 15 RMS=1.19D-07 Max=1.45D-06 LinEq1: Iter= 9 NonCon= 3 RMS=2.17D-08 Max=2.10D-07 LinEq1: Iter= 10 NonCon= 0 RMS=3.72D-09 Max=2.41D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 65.80 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 0.006562899 0.071496466 0.017846482 2 6 -0.033594194 0.009262972 -0.026826965 3 6 -0.020380296 -0.028565271 -0.026553863 4 6 0.050927858 -0.050421003 0.017669152 5 6 0.031700553 -0.079650048 0.002229565 6 1 -0.000987227 -0.019113840 0.017863929 7 1 -0.005393877 -0.020309854 0.015522558 8 6 -0.027787640 0.080992828 0.002805999 9 1 -0.012426978 0.013474840 0.018035289 10 1 -0.016375040 0.012701876 0.015748125 11 1 -0.005571351 -0.006641032 -0.012898283 12 1 -0.008673133 0.001696410 -0.012914791 13 1 0.023195244 -0.004754115 -0.003518816 14 1 -0.002237828 0.012797919 -0.010621250 15 1 0.014651659 0.018376933 -0.003669887 16 1 0.006389351 -0.011345080 -0.010717245 ------------------------------------------------------------------- Cartesian Forces: Max 0.080992828 RMS 0.026764328 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 3 out of a maximum of 58 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 --- -0.40570 -0.00533 -0.00090 0.00615 0.00733 Eigenvalues --- 0.01088 0.01348 0.01693 0.01924 0.02100 Eigenvalues --- 0.02427 0.02783 0.03268 0.03931 0.04815 Eigenvalues --- 0.05560 0.05670 0.07446 0.08450 0.08466 Eigenvalues --- 0.11027 0.12179 0.12671 0.14320 0.14826 Eigenvalues --- 0.15495 0.17335 0.27551 0.29625 0.39272 Eigenvalues --- 0.48030 0.55887 0.57782 0.72309 0.75197 Eigenvalues --- 0.78807 0.87049 0.90413 0.95730 1.09673 Eigenvalues --- 1.20583 1.51131 Eigenvectors required to have negative eigenvalues: Z8 Z5 Z2 Z3 X3 1 0.38107 0.37938 -0.35091 -0.34907 0.32980 X2 X8 Y5 Y2 Y4 1 0.26316 -0.25991 -0.22279 0.19313 -0.17486 RFO step: Lambda0=3.083212576D-03 Lambda=-6.84965513D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.267 TrRot= -0.000487 0.001161 0.002479 0.439513 0.000441 -0.439838 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.56843 0.00656 0.00000 -0.00705 -0.00713 0.56130 Y1 1.14677 0.07150 0.00000 0.02685 0.02784 1.17460 Z1 0.05093 0.01785 0.00000 0.01623 0.01827 0.06920 X2 3.18966 -0.03359 0.00000 -0.02918 -0.02922 3.16044 Y2 0.77215 0.00926 0.00000 -0.01960 -0.01937 0.75278 Z2 0.52243 -0.02683 0.00000 -0.00247 -0.00140 0.52103 X3 1.40044 -0.02038 0.00000 0.01520 0.01676 1.41719 Y3 5.70895 -0.02857 0.00000 -0.00919 -0.00840 5.70055 Z3 0.50779 -0.02655 0.00000 -0.01309 -0.01225 0.49554 X4 -0.36932 0.05093 0.00000 0.01931 0.02006 -0.34926 Y4 3.73449 -0.05042 0.00000 0.00226 0.00354 3.73803 Z4 0.04572 0.01767 0.00000 0.01814 0.02006 0.06578 X5 4.59817 0.03170 0.00000 0.05591 0.05516 4.65333 Y5 2.73817 -0.07965 0.00000 0.00799 0.00709 2.74526 Z5 -2.89534 0.00223 0.00000 -0.00123 -0.00112 -2.89646 X6 6.69263 -0.00099 0.00000 0.04598 0.04527 6.73791 Y6 2.65037 -0.01911 0.00000 0.03351 0.03197 2.68234 Z6 -2.82620 0.01786 0.00000 0.07884 0.07813 -2.74807 X7 3.86450 -0.00539 0.00000 0.08959 0.08782 3.95233 Y7 1.66782 -0.02031 0.00000 -0.05746 -0.05843 1.60939 Z7 -4.54240 0.01552 0.00000 0.03289 0.03349 -4.50891 X8 3.77598 -0.02779 0.00000 -0.05048 -0.05046 3.72552 Y8 5.12340 0.08099 0.00000 -0.00538 -0.00598 5.11742 Z8 -2.88437 0.00281 0.00000 -0.00379 -0.00376 -2.88812 X9 5.35406 -0.01243 0.00000 -0.11755 -0.11701 5.23705 Y9 6.49987 0.01347 0.00000 0.06250 0.06144 6.56131 Z9 -2.79199 0.01804 0.00000 0.02347 0.02263 -2.76937 X10 2.53636 -0.01638 0.00000 -0.11408 -0.11458 2.42179 Y10 5.51974 0.01270 0.00000 -0.04422 -0.04469 5.47505 Z10 -4.53076 0.01575 0.00000 0.04377 0.04426 -4.48650 X11 -2.35134 -0.00557 0.00000 0.01598 0.01684 -2.33450 Y11 4.26093 -0.00664 0.00000 0.00838 0.01028 4.27121 Z11 -0.06889 -0.01290 0.00000 -0.02715 -0.02454 -0.09343 X12 -0.61106 -0.00867 0.00000 -0.03862 -0.03931 -0.65036 Y12 -0.53152 0.00170 0.00000 0.04382 0.04518 -0.48634 Z12 -0.05853 -0.01291 0.00000 -0.04267 -0.03984 -0.09837 X13 2.64576 0.02320 0.00000 0.07365 0.07575 2.72151 Y13 5.45170 -0.00475 0.00000 -0.02337 -0.02270 5.42899 Z13 2.11461 -0.00352 0.00000 -0.05036 -0.04998 2.06463 X14 0.72956 -0.00224 0.00000 0.04745 0.04962 0.77918 Y14 7.63945 0.01280 0.00000 0.00909 0.01007 7.64952 Z14 0.43583 -0.01062 0.00000 -0.02169 -0.02095 0.41488 X15 3.97995 0.01465 0.00000 0.03325 0.03418 4.01413 Y15 1.79126 0.01838 0.00000 -0.00607 -0.00583 1.78543 Z15 2.11502 -0.00367 0.00000 -0.03366 -0.03311 2.08191 X16 3.92335 0.00639 0.00000 -0.04307 -0.04376 3.87959 Y16 -1.13565 -0.01135 0.00000 -0.03201 -0.03203 -1.16768 Z16 0.47035 -0.01072 0.00000 -0.03104 -0.02989 0.44046 Item Value Threshold Converged? Maximum Force 0.080993 0.000450 NO RMS Force 0.026764 0.000300 NO Maximum Displacement 0.117010 0.001800 NO RMS Displacement 0.043286 0.001200 NO Predicted change in Energy=-1.643238D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.297029 0.621574 0.036620 2 6 0 1.672434 0.398354 0.275719 3 6 0 0.749946 3.016600 0.262229 4 6 0 -0.184823 1.978080 0.034808 5 6 0 2.462439 1.452731 -1.532739 6 1 0 3.565546 1.419432 -1.454217 7 1 0 2.091480 0.851653 -2.386013 8 6 0 1.971459 2.708023 -1.528330 9 1 0 2.771327 3.472094 -1.465485 10 1 0 1.281555 2.897271 -2.374156 11 1 0 -1.235362 2.260229 -0.049443 12 1 0 -0.344157 -0.257360 -0.052056 13 1 0 1.440162 2.872898 1.092555 14 1 0 0.412322 4.047953 0.219544 15 1 0 2.124184 0.944809 1.101700 16 1 0 2.052993 -0.617911 0.233083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.413766 0.000000 3 C 2.447893 2.776036 0.000000 4 C 1.439546 2.450097 1.415640 0.000000 5 C 2.800483 2.237485 2.932614 3.121088 0.000000 6 H 3.679997 2.760282 3.663978 4.073641 1.106400 7 H 3.023598 2.732380 3.674221 3.508671 1.107692 8 C 3.099363 2.945943 2.189387 2.761479 1.347902 9 H 4.062504 3.699627 2.697861 3.636177 2.043958 10 H 3.458313 3.663224 2.692094 2.966190 2.046745 11 H 2.245177 3.468081 2.147250 1.091026 4.065212 12 H 1.091562 2.145702 3.466216 2.242794 3.604693 13 H 2.736825 2.616207 1.089261 2.135440 3.155011 14 H 3.433194 3.861425 1.086048 2.162194 3.742813 15 H 2.139479 1.088547 2.624035 2.745436 2.704194 16 H 2.158316 1.086019 3.861146 3.433118 2.751968 6 7 8 9 10 6 H 0.000000 7 H 1.833981 0.000000 8 C 2.051116 2.048448 0.000000 9 H 2.200984 2.859419 1.107946 0.000000 10 H 2.871743 2.200153 1.107792 1.837261 0.000000 11 H 5.072381 4.302503 3.559680 4.418976 3.484965 12 H 4.479226 3.550999 4.041653 5.060914 4.241082 13 H 3.621584 4.075547 2.679272 2.945268 3.470423 14 H 4.433217 4.452509 2.698403 2.955645 2.967644 15 H 2.972457 3.489110 3.170064 3.660110 4.074764 16 H 3.047222 3.003458 3.764447 4.486566 4.444019 11 12 13 14 15 11 H 0.000000 12 H 2.670675 0.000000 13 H 2.972869 3.780535 0.000000 14 H 2.446053 4.379697 1.788674 0.000000 15 H 3.787084 2.978099 2.045849 3.652146 0.000000 16 H 4.379130 2.440825 3.646917 4.945934 1.789317 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 1.270305 0.694800 -0.408219 2 6 0 0.479139 1.388226 0.536211 3 6 0 0.407723 -1.386865 0.548235 4 6 0 1.239389 -0.744392 -0.400236 5 6 0 -1.521486 0.695611 -0.187749 6 1 0 -2.267617 1.116336 0.512536 7 1 0 -1.614359 1.133255 -1.201073 8 6 0 -1.513423 -0.652192 -0.202009 9 1 0 -2.272256 -1.084400 0.479836 10 1 0 -1.591137 -1.066629 -1.226414 11 1 0 1.873679 -1.379232 -1.020713 12 1 0 1.929577 1.290773 -1.042006 13 1 0 0.462741 -1.014796 1.570501 14 1 0 0.337496 -2.470599 0.538849 15 1 0 0.511414 1.030463 1.563781 16 1 0 0.460587 2.473702 0.507308 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3769882 3.4994498 2.3628693 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.3388251747 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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=883444. SCF Done: E(RAM1) = 0.169310379622 A.U. after 12 cycles Convg = 0.8127D-08 -V/T = 1.0079 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.74D-01 Max=3.20D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.91D-02 Max=3.57D-01 LinEq1: Iter= 2 NonCon= 51 RMS=5.64D-03 Max=2.96D-02 LinEq1: Iter= 3 NonCon= 51 RMS=8.18D-04 Max=6.54D-03 LinEq1: Iter= 4 NonCon= 51 RMS=1.90D-04 Max=1.63D-03 LinEq1: Iter= 5 NonCon= 51 RMS=2.86D-05 Max=2.61D-04 LinEq1: Iter= 6 NonCon= 51 RMS=8.35D-06 Max=9.84D-05 LinEq1: Iter= 7 NonCon= 51 RMS=1.67D-06 Max=1.41D-05 LinEq1: Iter= 8 NonCon= 16 RMS=2.38D-07 Max=1.12D-06 LinEq1: Iter= 9 NonCon= 3 RMS=2.25D-08 Max=1.18D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.79D-09 Max=1.50D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 65.24 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 0.005069735 0.052957687 0.014347454 2 6 -0.024299591 0.007324741 -0.020662738 3 6 -0.014792375 -0.021135151 -0.020421794 4 6 0.037946924 -0.037802182 0.014191247 5 6 0.022807507 -0.058679945 0.002127899 6 1 -0.001275798 -0.016406104 0.016635010 7 1 -0.004244538 -0.017768008 0.014675093 8 6 -0.020035496 0.060184656 0.002083057 9 1 -0.012242757 0.011618270 0.016149678 10 1 -0.014595568 0.010512693 0.014443656 11 1 -0.003523334 -0.006758283 -0.011493098 12 1 -0.006651478 0.003031039 -0.011483778 13 1 0.019845650 -0.003365095 -0.005640448 14 1 -0.001941058 0.009416120 -0.009561702 15 1 0.013066883 0.015186303 -0.005636488 16 1 0.004865295 -0.008316741 -0.009753051 ------------------------------------------------------------------- Cartesian Forces: Max 0.060184656 RMS 0.020436858 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 4 out of a maximum of 58 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 --- -0.40323 -0.00325 0.00284 0.00623 0.00808 Eigenvalues --- 0.01227 0.01374 0.01798 0.02069 0.02075 Eigenvalues --- 0.02520 0.02804 0.03364 0.03812 0.04946 Eigenvalues --- 0.05697 0.05862 0.07417 0.08564 0.08740 Eigenvalues --- 0.11129 0.12381 0.12911 0.14431 0.15284 Eigenvalues --- 0.15636 0.17520 0.27172 0.29691 0.38843 Eigenvalues --- 0.47414 0.56350 0.58237 0.73433 0.74774 Eigenvalues --- 0.80449 0.86655 0.89551 0.99623 1.12307 Eigenvalues --- 1.24080 1.45598 Eigenvectors required to have negative eigenvalues: Z8 Z5 Z3 Z2 X3 1 0.39026 0.37597 -0.36076 -0.34461 0.32633 X8 X2 Y5 Y2 Y4 1 -0.26509 0.26095 -0.22816 0.18784 -0.16577 RFO step: Lambda0=1.732902694D-03 Lambda=-5.45676959D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.294 TrRot= 0.002211 -0.001460 0.002321 0.304710 0.000433 -0.304390 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.56130 0.00507 0.00000 0.01534 0.01721 0.57851 Y1 1.17460 0.05296 0.00000 0.00480 0.00354 1.17814 Z1 0.06920 0.01435 0.00000 0.02270 0.02463 0.09383 X2 3.16044 -0.02430 0.00000 0.00358 0.00576 3.16620 Y2 0.75278 0.00732 0.00000 0.00639 0.00601 0.75879 Z2 0.52103 -0.02066 0.00000 -0.00097 -0.00005 0.52098 X3 1.41719 -0.01479 0.00000 -0.02045 -0.01987 1.39732 Y3 5.70055 -0.02114 0.00000 -0.00460 -0.00555 5.69500 Z3 0.49554 -0.02042 0.00000 -0.01968 -0.01868 0.47686 X4 -0.34926 0.03795 0.00000 0.01340 0.01445 -0.33481 Y4 3.73803 -0.03780 0.00000 -0.02174 -0.02330 3.71473 Z4 0.06578 0.01419 0.00000 0.00827 0.01024 0.07602 X5 4.65333 0.02281 0.00000 -0.02933 -0.02920 4.62414 Y5 2.74526 -0.05868 0.00000 -0.02005 -0.02041 2.72485 Z5 -2.89646 0.00213 0.00000 -0.02302 -0.02296 -2.91942 X6 6.73791 -0.00128 0.00000 -0.03886 -0.03861 6.69930 Y6 2.68234 -0.01641 0.00000 -0.11301 -0.11268 2.56966 Z6 -2.74807 0.01664 0.00000 0.00220 0.00143 -2.74664 X7 3.95233 -0.00424 0.00000 -0.10062 -0.10077 3.85155 Y7 1.60939 -0.01777 0.00000 -0.02799 -0.02880 1.58059 Z7 -4.50891 0.01468 0.00000 0.02184 0.02237 -4.48654 X8 3.72552 -0.02004 0.00000 0.02994 0.02932 3.75484 Y8 5.11742 0.06018 0.00000 0.02274 0.02211 5.13953 Z8 -2.88812 0.00208 0.00000 0.02649 0.02660 -2.86153 X9 5.23705 -0.01224 0.00000 0.02819 0.02721 5.26426 Y9 6.56131 0.01162 0.00000 0.00680 0.00668 6.56799 Z9 -2.76937 0.01615 0.00000 0.11925 0.11855 -2.65081 X10 2.42179 -0.01460 0.00000 0.00466 0.00326 2.42505 Y10 5.47505 0.01051 0.00000 0.10285 0.10159 5.57664 Z10 -4.48650 0.01444 0.00000 0.07118 0.07177 -4.41473 X11 -2.33450 -0.00352 0.00000 0.00467 0.00547 -2.32903 Y11 4.27121 -0.00676 0.00000 -0.05375 -0.05597 4.21524 Z11 -0.09343 -0.01149 0.00000 -0.05791 -0.05517 -0.14861 X12 -0.65036 -0.00665 0.00000 0.00844 0.01075 -0.63961 Y12 -0.48634 0.00303 0.00000 0.00724 0.00556 -0.48078 Z12 -0.09837 -0.01148 0.00000 -0.01895 -0.01630 -0.11467 X13 2.72151 0.01985 0.00000 0.02222 0.02352 2.74503 Y13 5.42899 -0.00337 0.00000 0.02886 0.02854 5.45753 Z13 2.06463 -0.00564 0.00000 -0.04164 -0.04116 2.02347 X14 0.77918 -0.00194 0.00000 -0.03177 -0.03186 0.74731 Y14 7.64952 0.00942 0.00000 -0.00395 -0.00513 7.64439 Z14 0.41488 -0.00956 0.00000 -0.06765 -0.06663 0.34825 X15 4.01413 0.01307 0.00000 0.05102 0.05347 4.06759 Y15 1.78543 0.01519 0.00000 0.06896 0.06906 1.85449 Z15 2.08191 -0.00564 0.00000 -0.06091 -0.06051 2.02140 X16 3.87959 0.00487 0.00000 0.02712 0.02988 3.90948 Y16 -1.16768 -0.00832 0.00000 0.00890 0.00875 -1.15893 Z16 0.44046 -0.00975 0.00000 0.00501 0.00587 0.44633 Item Value Threshold Converged? Maximum Force 0.060185 0.000450 NO RMS Force 0.020437 0.000300 NO Maximum Displacement 0.118551 0.001800 NO RMS Displacement 0.043282 0.001200 NO Predicted change in Energy=-1.448355D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.306136 0.623446 0.049655 2 6 0 1.675482 0.401534 0.275691 3 6 0 0.739432 3.013664 0.252345 4 6 0 -0.177176 1.965750 0.040229 5 6 0 2.446987 1.441930 -1.544889 6 1 0 3.545116 1.359804 -1.453461 7 1 0 2.038155 0.836410 -2.374175 8 6 0 1.986975 2.719723 -1.514256 9 1 0 2.785725 3.475631 -1.402750 10 1 0 1.283281 2.951030 -2.336175 11 1 0 -1.232468 2.230608 -0.078640 12 1 0 -0.338466 -0.254417 -0.060683 13 1 0 1.452610 2.888001 1.070776 14 1 0 0.395462 4.045239 0.184286 15 1 0 2.152478 0.981354 1.069679 16 1 0 2.068805 -0.613279 0.236188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405506 0.000000 3 C 2.437616 2.774880 0.000000 4 C 1.426695 2.436094 1.408293 0.000000 5 C 2.792084 2.234314 2.935327 3.110180 0.000000 6 H 3.645898 2.720989 3.676532 4.056321 1.104984 7 H 2.986670 2.709694 3.650441 3.465898 1.105221 8 C 3.108926 2.945325 2.182577 2.769197 1.358421 9 H 4.048803 3.674218 2.672091 3.625013 2.066613 10 H 3.473420 3.670912 2.645775 2.958210 2.063427 11 H 2.228617 3.453583 2.147351 1.094496 4.038601 12 H 1.094682 2.144623 3.455460 2.228304 3.583184 13 H 2.735928 2.619990 1.092814 2.137470 3.149860 14 H 3.425606 3.863081 1.089539 2.161699 3.738453 15 H 2.139516 1.092764 2.606726 2.730585 2.671111 16 H 2.161316 1.089087 3.862928 3.425525 2.745750 6 7 8 9 10 6 H 0.000000 7 H 1.841897 0.000000 8 C 2.069028 2.070978 0.000000 9 H 2.248548 2.909985 1.105365 0.000000 10 H 2.902943 2.245639 1.106453 1.844946 0.000000 11 H 5.047152 4.232050 3.558798 4.410128 3.456077 12 H 4.430321 3.491486 4.045499 5.047274 4.252390 13 H 3.617422 4.052108 2.645043 2.870686 3.411738 14 H 4.451303 4.420492 2.678611 2.925149 2.887601 15 H 2.906699 3.448798 3.118660 3.568659 4.029264 16 H 2.987886 2.986056 3.765588 4.463102 4.465243 11 12 13 14 15 11 H 0.000000 12 H 2.641006 0.000000 13 H 2.993821 3.789848 0.000000 14 H 2.451973 4.368719 1.800729 0.000000 15 H 3.786441 3.001608 2.031040 3.641212 0.000000 16 H 4.368663 2.451911 3.651739 4.950209 1.801267 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 1.280270 0.680731 -0.388245 2 6 0 0.489373 1.379157 0.540264 3 6 0 0.392044 -1.394005 0.532894 4 6 0 1.233526 -0.745195 -0.391358 5 6 0 -1.506208 0.716307 -0.215016 6 1 0 -2.224247 1.188449 0.479600 7 1 0 -1.546568 1.145807 -1.232568 8 6 0 -1.526171 -0.641676 -0.186893 9 1 0 -2.258998 -1.059321 0.527509 10 1 0 -1.592143 -1.099008 -1.192245 11 1 0 1.849943 -1.371777 -1.043543 12 1 0 1.937348 1.267776 -1.037826 13 1 0 0.418064 -1.031676 1.563566 14 1 0 0.298393 -2.478978 0.498848 15 1 0 0.465751 0.998803 1.564425 16 1 0 0.475450 2.468008 0.522356 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3898438 3.5231849 2.3693988 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.5118281147 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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=883444. SCF Done: E(RAM1) = 0.154876349193 A.U. after 14 cycles Convg = 0.2421D-08 -V/T = 1.0073 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.71D-01 Max=3.03D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.89D-02 Max=3.38D-01 LinEq1: Iter= 2 NonCon= 51 RMS=5.62D-03 Max=2.83D-02 LinEq1: Iter= 3 NonCon= 51 RMS=7.89D-04 Max=6.37D-03 LinEq1: Iter= 4 NonCon= 51 RMS=1.74D-04 Max=1.29D-03 LinEq1: Iter= 5 NonCon= 51 RMS=2.26D-05 Max=1.86D-04 LinEq1: Iter= 6 NonCon= 51 RMS=5.42D-06 Max=5.93D-05 LinEq1: Iter= 7 NonCon= 51 RMS=1.33D-06 Max=1.27D-05 LinEq1: Iter= 8 NonCon= 17 RMS=2.19D-07 Max=2.14D-06 LinEq1: Iter= 9 NonCon= 3 RMS=2.52D-08 Max=1.37D-07 LinEq1: Iter= 10 NonCon= 0 RMS=3.53D-09 Max=1.72D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 64.59 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 0.003643879 0.038104032 0.011054878 2 6 -0.016646407 0.005609390 -0.015351303 3 6 -0.010186138 -0.014902971 -0.015055581 4 6 0.027196025 -0.026734504 0.010974267 5 6 0.016457380 -0.041734531 0.002066041 6 1 -0.002266129 -0.014467578 0.014679696 7 1 -0.004103386 -0.014831439 0.013266487 8 6 -0.014498649 0.042860590 0.001345300 9 1 -0.010762786 0.009298934 0.014623471 10 1 -0.011999427 0.009101736 0.013345194 11 1 -0.001620829 -0.006236715 -0.009841090 12 1 -0.005257365 0.003654456 -0.009931011 13 1 0.016723330 -0.002180764 -0.006750653 14 1 -0.001321839 0.006624280 -0.008310548 15 1 0.011187552 0.011833564 -0.007319105 16 1 0.003454790 -0.005998482 -0.008796042 ------------------------------------------------------------------- Cartesian Forces: Max 0.042860590 RMS 0.015244840 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 5 out of a maximum of 58 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 --- -0.39883 -0.00165 0.00581 0.00633 0.00888 Eigenvalues --- 0.01348 0.01406 0.01898 0.02067 0.02194 Eigenvalues --- 0.02621 0.02839 0.03435 0.03715 0.05051 Eigenvalues --- 0.05845 0.06017 0.07380 0.08666 0.09005 Eigenvalues --- 0.11206 0.12488 0.13115 0.14556 0.15515 Eigenvalues --- 0.15927 0.17725 0.26801 0.29684 0.38222 Eigenvalues --- 0.46788 0.56509 0.58568 0.73967 0.74352 Eigenvalues --- 0.82299 0.85910 0.88850 1.03129 1.14652 Eigenvalues --- 1.27382 1.41909 Eigenvectors required to have negative eigenvalues: Z8 Z5 Z3 Z2 X3 1 0.39190 0.37921 -0.36052 -0.34858 0.32822 X8 X2 Y5 Y2 Y4 1 -0.27572 0.25130 -0.23220 0.18390 -0.15729 RFO step: Lambda0=8.920991159D-04 Lambda=-4.32718396D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.293 TrRot= -0.000618 0.002115 0.001984 0.252393 0.000368 -0.252730 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.57851 0.00364 0.00000 -0.00301 -0.00319 0.57533 Y1 1.17814 0.03810 0.00000 0.02073 0.02266 1.20080 Z1 0.09383 0.01105 0.00000 0.00511 0.00678 0.10062 X2 3.16620 -0.01665 0.00000 -0.01353 -0.01372 3.15248 Y2 0.75879 0.00561 0.00000 -0.00904 -0.00794 0.75084 Z2 0.52098 -0.01535 0.00000 -0.02375 -0.02295 0.49803 X3 1.39732 -0.01019 0.00000 0.00913 0.01060 1.40792 Y3 5.69500 -0.01490 0.00000 0.00029 0.00197 5.69697 Z3 0.47686 -0.01506 0.00000 -0.00006 0.00090 0.47776 X4 -0.33481 0.02720 0.00000 0.01324 0.01391 -0.32090 Y4 3.71473 -0.02673 0.00000 0.00942 0.01165 3.72638 Z4 0.07602 0.01097 0.00000 0.02083 0.02258 0.09860 X5 4.62414 0.01646 0.00000 0.03058 0.02985 4.65398 Y5 2.72485 -0.04173 0.00000 0.00277 0.00305 2.72790 Z5 -2.91942 0.00207 0.00000 0.03269 0.03277 -2.88665 X6 6.69930 -0.00227 0.00000 0.01912 0.01844 6.71773 Y6 2.56966 -0.01447 0.00000 0.01399 0.01361 2.58326 Z6 -2.74664 0.01468 0.00000 0.12227 0.12163 -2.62501 X7 3.85155 -0.00410 0.00000 0.06584 0.06416 3.91572 Y7 1.58059 -0.01483 0.00000 -0.07437 -0.07398 1.50661 Z7 -4.48654 0.01327 0.00000 0.07666 0.07711 -4.40943 X8 3.75484 -0.01450 0.00000 -0.03356 -0.03348 3.72136 Y8 5.13953 0.04286 0.00000 -0.00509 -0.00450 5.13504 Z8 -2.86153 0.00135 0.00000 -0.02217 -0.02198 -2.88351 X9 5.26426 -0.01076 0.00000 -0.10323 -0.10256 5.16169 Y9 6.56799 0.00930 0.00000 0.05832 0.05846 6.62645 Z9 -2.65081 0.01462 0.00000 0.00103 0.00056 -2.65025 X10 2.42505 -0.01200 0.00000 -0.09196 -0.09228 2.33277 Y10 5.57664 0.00910 0.00000 -0.04656 -0.04563 5.53100 Z10 -4.41473 0.01335 0.00000 0.02347 0.02411 -4.39062 X11 -2.32903 -0.00162 0.00000 0.01152 0.01226 -2.31676 Y11 4.21524 -0.00624 0.00000 0.00102 0.00390 4.21914 Z11 -0.14861 -0.00984 0.00000 -0.01517 -0.01275 -0.16135 X12 -0.63961 -0.00526 0.00000 -0.02872 -0.02955 -0.66916 Y12 -0.48078 0.00365 0.00000 0.04315 0.04547 -0.43530 Z12 -0.11467 -0.00993 0.00000 -0.05525 -0.05299 -0.16767 X13 2.74503 0.01672 0.00000 0.08383 0.08574 2.83078 Y13 5.45753 -0.00218 0.00000 -0.01707 -0.01573 5.44180 Z13 2.02347 -0.00675 0.00000 -0.06326 -0.06279 1.96069 X14 0.74731 -0.00132 0.00000 0.02623 0.02831 0.77563 Y14 7.64439 0.00662 0.00000 0.01019 0.01208 7.65647 Z14 0.34825 -0.00831 0.00000 0.00318 0.00418 0.35243 X15 4.06759 0.01119 0.00000 0.03608 0.03679 4.10438 Y15 1.85449 0.01183 0.00000 -0.01075 -0.00984 1.84465 Z15 2.02140 -0.00732 0.00000 -0.04703 -0.04667 1.97473 X16 3.90948 0.00345 0.00000 -0.02441 -0.02529 3.88419 Y16 -1.15893 -0.00600 0.00000 -0.01606 -0.01522 -1.17415 Z16 0.44633 -0.00880 0.00000 -0.07121 -0.07050 0.37583 Item Value Threshold Converged? Maximum Force 0.042861 0.000450 NO RMS Force 0.015245 0.000300 NO Maximum Displacement 0.121629 0.001800 NO RMS Displacement 0.043283 0.001200 NO Predicted change in Energy=-1.160501D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.304450 0.635436 0.053244 2 6 0 1.668223 0.397330 0.263544 3 6 0 0.745040 3.014708 0.252821 4 6 0 -0.169815 1.971913 0.052179 5 6 0 2.462783 1.443545 -1.527549 6 1 0 3.554872 1.367004 -1.389098 7 1 0 2.072107 0.797261 -2.333372 8 6 0 1.969259 2.717345 -1.525888 9 1 0 2.731451 3.506565 -1.402452 10 1 0 1.234449 2.926882 -2.323415 11 1 0 -1.225979 2.232671 -0.085384 12 1 0 -0.354102 -0.230353 -0.088726 13 1 0 1.497983 2.879676 1.037551 14 1 0 0.410444 4.051632 0.186500 15 1 0 2.171945 0.976147 1.044980 16 1 0 2.055424 -0.621333 0.198882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400285 0.000000 3 C 2.427938 2.775437 0.000000 4 C 1.418132 2.429480 1.401655 0.000000 5 C 2.794700 2.221240 2.930684 3.115330 0.000000 6 H 3.630535 2.689040 3.647736 4.039367 1.103488 7 H 2.974346 2.658390 3.656032 3.478056 1.104382 8 C 3.098320 2.945362 2.179666 2.760725 1.366065 9 H 4.031472 3.684201 2.632048 3.590049 2.084199 10 H 3.429887 3.644057 2.623781 2.920166 2.083865 11 H 2.216436 3.444798 2.147295 1.096540 4.038504 12 H 1.097012 2.146597 3.443136 2.214450 3.578685 13 H 2.725802 2.605784 1.095882 2.139286 3.094034 14 H 3.420436 3.865471 1.091588 2.163325 3.735260 15 H 2.141767 1.095175 2.611380 2.731491 2.630770 16 H 2.160229 1.091687 3.865334 3.420254 2.722173 6 7 8 9 10 6 H 0.000000 7 H 1.847931 0.000000 8 C 2.087175 2.085504 0.000000 9 H 2.292580 2.939672 1.104102 0.000000 10 H 2.947970 2.288461 1.104491 1.850735 0.000000 11 H 5.030465 4.241606 3.538291 4.361046 3.397707 12 H 4.418437 3.461346 4.019000 5.021062 4.181561 13 H 3.522441 4.003647 2.611449 2.805003 3.371612 14 H 4.424608 4.438671 2.672545 2.865124 2.871187 15 H 2.826657 3.384558 3.111625 3.564545 4.003792 16 H 2.953558 2.902584 3.758859 4.478931 4.430102 11 12 13 14 15 11 H 0.000000 12 H 2.612789 0.000000 13 H 3.016549 3.790910 0.000000 14 H 2.461792 4.358403 1.811218 0.000000 15 H 3.795057 3.020239 2.019332 3.646708 0.000000 16 H 4.358182 2.457926 3.642961 4.954060 1.811464 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 1.275543 0.682413 -0.379178 2 6 0 0.472365 1.386908 0.526024 3 6 0 0.398700 -1.387525 0.538093 4 6 0 1.242758 -0.735318 -0.371209 5 6 0 -1.513358 0.706942 -0.200927 6 1 0 -2.207475 1.164661 0.524595 7 1 0 -1.540103 1.179901 -1.198552 8 6 0 -1.512504 -0.659047 -0.215273 9 1 0 -2.220063 -1.127638 0.491002 10 1 0 -1.525034 -1.108367 -1.224161 11 1 0 1.858667 -1.352527 -1.036120 12 1 0 1.917399 1.259524 -1.056231 13 1 0 0.368838 -1.001312 1.563230 14 1 0 0.308365 -2.475057 0.512075 15 1 0 0.420304 1.017350 1.555647 16 1 0 0.438085 2.477220 0.483331 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3983292 3.5534802 2.3777199 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.7032680645 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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=883444. SCF Done: E(RAM1) = 0.143307814510 A.U. after 14 cycles Convg = 0.1838D-08 -V/T = 1.0067 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.67D-01 Max=3.40D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.88D-02 Max=3.21D-01 LinEq1: Iter= 2 NonCon= 51 RMS=5.51D-03 Max=3.30D-02 LinEq1: Iter= 3 NonCon= 51 RMS=7.33D-04 Max=6.76D-03 LinEq1: Iter= 4 NonCon= 51 RMS=1.53D-04 Max=1.36D-03 LinEq1: Iter= 5 NonCon= 51 RMS=2.24D-05 Max=2.01D-04 LinEq1: Iter= 6 NonCon= 51 RMS=6.36D-06 Max=7.37D-05 LinEq1: Iter= 7 NonCon= 50 RMS=1.41D-06 Max=1.33D-05 LinEq1: Iter= 8 NonCon= 19 RMS=2.14D-07 Max=1.02D-06 LinEq1: Iter= 9 NonCon= 3 RMS=2.05D-08 Max=1.28D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.56D-09 Max=1.24D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 63.94 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 0.002855831 0.027116429 0.008440295 2 6 -0.011459553 0.004129353 -0.011441986 3 6 -0.006659798 -0.010435370 -0.010980074 4 6 0.019621984 -0.019226453 0.008388963 5 6 0.011377056 -0.029751884 0.001543684 6 1 -0.002736431 -0.012024364 0.013136723 7 1 -0.003239405 -0.012217170 0.012250396 8 6 -0.010007528 0.030498068 0.001206482 9 1 -0.009896845 0.007317508 0.012606881 10 1 -0.009976630 0.007192360 0.011727176 11 1 -0.000733059 -0.005598040 -0.008376679 12 1 -0.003785928 0.003886174 -0.008309833 13 1 0.013460596 -0.001085895 -0.007607250 14 1 -0.001098045 0.004782248 -0.007313131 15 1 0.009695899 0.009475026 -0.007607763 16 1 0.002581858 -0.004057991 -0.007663885 ------------------------------------------------------------------- Cartesian Forces: Max 0.030498068 RMS 0.011472009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 6 out of a maximum of 58 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 --- -0.39346 -0.00050 0.00641 0.00789 0.00965 Eigenvalues --- 0.01434 0.01460 0.01960 0.02111 0.02304 Eigenvalues --- 0.02707 0.02895 0.03480 0.03644 0.05128 Eigenvalues --- 0.05972 0.06135 0.07344 0.08738 0.09247 Eigenvalues --- 0.11250 0.12537 0.13268 0.14666 0.15544 Eigenvalues --- 0.16286 0.17962 0.26521 0.29658 0.37569 Eigenvalues --- 0.46253 0.56571 0.58775 0.73373 0.74979 Eigenvalues --- 0.83721 0.85349 0.88409 1.05515 1.16403 Eigenvalues --- 1.30033 1.39948 Eigenvectors required to have negative eigenvalues: Z8 Z5 Z3 Z2 X3 1 0.39496 0.38011 -0.36435 -0.34799 0.31863 X8 X2 Y5 Y2 X5 1 -0.27687 0.25115 -0.23815 0.18731 -0.15792 RFO step: Lambda0=4.499342165D-04 Lambda=-3.43317108D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.295 TrRot= 0.002359 -0.001290 0.002022 0.502219 0.000347 -0.501833 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.57533 0.00286 0.00000 0.01764 0.01957 0.59490 Y1 1.20080 0.02712 0.00000 -0.00018 -0.00122 1.19958 Z1 0.10062 0.00844 0.00000 0.01757 0.01922 0.11983 X2 3.15248 -0.01146 0.00000 0.01331 0.01552 3.16801 Y2 0.75084 0.00413 0.00000 0.00908 0.00910 0.75995 Z2 0.49803 -0.01144 0.00000 -0.00515 -0.00421 0.49381 X3 1.40792 -0.00666 0.00000 -0.01938 -0.01908 1.38884 Y3 5.69697 -0.01044 0.00000 0.00162 0.00094 5.69791 Z3 0.47776 -0.01098 0.00000 -0.01878 -0.01814 0.45963 X4 -0.32090 0.01962 0.00000 0.00851 0.00947 -0.31144 Y4 3.72638 -0.01923 0.00000 -0.01520 -0.01660 3.70978 Z4 0.09860 0.00839 0.00000 0.00243 0.00392 0.10253 X5 4.65398 0.01138 0.00000 -0.03439 -0.03396 4.62002 Y5 2.72790 -0.02975 0.00000 -0.01827 -0.01826 2.70965 Z5 -2.88665 0.00154 0.00000 -0.01267 -0.01250 -2.89915 X6 6.71773 -0.00274 0.00000 -0.04748 -0.04687 6.67086 Y6 2.58326 -0.01202 0.00000 -0.11318 -0.11233 2.47094 Z6 -2.62501 0.01314 0.00000 0.00877 0.00836 -2.61666 X7 3.91572 -0.00324 0.00000 -0.10430 -0.10384 3.81187 Y7 1.50661 -0.01222 0.00000 -0.02249 -0.02303 1.48357 Z7 -4.40943 0.01225 0.00000 0.02991 0.03052 -4.37891 X8 3.72136 -0.01001 0.00000 0.02717 0.02667 3.74803 Y8 5.13504 0.03050 0.00000 0.01533 0.01502 5.15005 Z8 -2.88351 0.00121 0.00000 0.02798 0.02800 -2.85551 X9 5.16169 -0.00990 0.00000 0.02752 0.02655 5.18824 Y9 6.62645 0.00732 0.00000 -0.00520 -0.00490 6.62155 Z9 -2.65025 0.01261 0.00000 0.11979 0.11914 -2.53111 X10 2.33277 -0.00998 0.00000 0.01113 0.01000 2.34277 Y10 5.53100 0.00719 0.00000 0.09799 0.09689 5.62789 Z10 -4.39062 0.01173 0.00000 0.06939 0.06976 -4.32086 X11 -2.31676 -0.00073 0.00000 0.00489 0.00557 -2.31119 Y11 4.21914 -0.00560 0.00000 -0.05166 -0.05389 4.16525 Z11 -0.16135 -0.00838 0.00000 -0.05560 -0.05358 -0.21493 X12 -0.66916 -0.00379 0.00000 0.01357 0.01604 -0.65311 Y12 -0.43530 0.00389 0.00000 0.00496 0.00339 -0.43192 Z12 -0.16767 -0.00831 0.00000 -0.01249 -0.01019 -0.17786 X13 2.83078 0.01346 0.00000 0.01827 0.01909 2.84987 Y13 5.44180 -0.00109 0.00000 0.03366 0.03379 5.47559 Z13 1.96069 -0.00761 0.00000 -0.04642 -0.04617 1.91451 X14 0.77563 -0.00110 0.00000 -0.03397 -0.03448 0.74114 Y14 7.65647 0.00478 0.00000 -0.00288 -0.00384 7.65264 Z14 0.35243 -0.00731 0.00000 -0.06495 -0.06443 0.28800 X15 4.10438 0.00970 0.00000 0.05436 0.05656 4.16094 Y15 1.84465 0.00948 0.00000 0.06159 0.06222 1.90687 Z15 1.97473 -0.00761 0.00000 -0.06739 -0.06695 1.90778 X16 3.88419 0.00258 0.00000 0.03027 0.03320 3.91738 Y16 -1.17415 -0.00406 0.00000 0.01242 0.01271 -1.16144 Z16 0.37583 -0.00766 0.00000 -0.00377 -0.00274 0.37309 Item Value Threshold Converged? Maximum Force 0.030498 0.000450 NO RMS Force 0.011472 0.000300 NO Maximum Displacement 0.119136 0.001800 NO RMS Displacement 0.043285 0.001200 NO Predicted change in Energy=-9.291096D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.314806 0.634790 0.063412 2 6 0 1.676437 0.402146 0.261314 3 6 0 0.734943 3.015207 0.243224 4 6 0 -0.164805 1.963130 0.054256 5 6 0 2.444810 1.433884 -1.534165 6 1 0 3.530069 1.307563 -1.384676 7 1 0 2.017156 0.785072 -2.317220 8 6 0 1.983372 2.725291 -1.511068 9 1 0 2.745499 3.503971 -1.339407 10 1 0 1.239742 2.978153 -2.286501 11 1 0 -1.223029 2.204156 -0.113735 12 1 0 -0.345612 -0.228560 -0.094120 13 1 0 1.508087 2.897559 1.013116 14 1 0 0.392196 4.049600 0.152404 15 1 0 2.201873 1.009074 1.009554 16 1 0 2.072990 -0.614609 0.197430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395467 0.000000 3 C 2.423887 2.777558 0.000000 4 C 1.412302 2.422750 1.397183 0.000000 5 C 2.779878 2.208761 2.929733 3.100527 0.000000 6 H 3.589917 2.639132 3.657709 4.019004 1.102765 7 H 2.930527 2.628984 3.629524 3.431133 1.103186 8 C 3.103755 2.938120 2.172595 2.765103 1.371565 9 H 4.013523 3.650551 2.604986 3.575801 2.100857 10 H 3.445134 3.649367 2.579865 2.912415 2.098324 11 H 2.204365 3.434357 2.149157 1.098250 4.007990 12 H 1.098336 2.147745 3.435611 2.204135 3.553013 13 H 2.728732 2.611634 1.097418 2.142694 3.083575 14 H 3.416846 3.868470 1.093478 2.161768 3.728231 15 H 2.143898 1.097410 2.600714 2.724699 2.590364 16 H 2.161059 1.093218 3.868854 3.416573 2.707950 6 7 8 9 10 6 H 0.000000 7 H 1.852441 0.000000 8 C 2.101951 2.101302 0.000000 9 H 2.332768 2.979766 1.103017 0.000000 10 H 2.974854 2.326998 1.103730 1.854932 0.000000 11 H 5.001112 4.167487 3.536259 4.352127 3.374200 12 H 4.364186 3.398867 4.019595 5.003748 4.195579 13 H 3.516519 3.976542 2.574311 2.726406 3.311492 14 H 4.441579 4.404166 2.655706 2.839233 2.795459 15 H 2.754186 3.339419 3.057234 3.469532 3.958149 16 H 2.884594 2.878487 3.752590 4.447115 4.446589 11 12 13 14 15 11 H 0.000000 12 H 2.586185 0.000000 13 H 3.034732 3.799315 0.000000 14 H 2.466870 4.348309 1.820230 0.000000 15 H 3.797362 3.039657 2.011896 3.640664 0.000000 16 H 4.348104 2.466511 3.649628 4.958018 1.820029 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 1.281725 0.675556 -0.359688 2 6 0 0.471891 1.380483 0.531702 3 6 0 0.386211 -1.395745 0.525181 4 6 0 1.238931 -0.736092 -0.363551 5 6 0 -1.494633 0.720734 -0.227336 6 1 0 -2.162462 1.227573 0.489051 7 1 0 -1.470604 1.182892 -1.228760 8 6 0 -1.520177 -0.650378 -0.203025 9 1 0 -2.202411 -1.104395 0.535264 10 1 0 -1.523747 -1.143186 -1.190622 11 1 0 1.841976 -1.339907 -1.054853 12 1 0 1.922781 1.245000 -1.046072 13 1 0 0.325112 -1.018332 1.553846 14 1 0 0.279044 -2.482743 0.473747 15 1 0 0.367035 0.993127 1.553107 16 1 0 0.439591 2.472627 0.495601 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4032716 3.5879857 2.3876257 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.9063073480 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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=883444. SCF Done: E(RAM1) = 0.134043937340 A.U. after 14 cycles Convg = 0.1983D-08 -V/T = 1.0063 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.64D-01 Max=3.38D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.86D-02 Max=3.02D-01 LinEq1: Iter= 2 NonCon= 51 RMS=5.42D-03 Max=3.23D-02 LinEq1: Iter= 3 NonCon= 51 RMS=7.37D-04 Max=6.41D-03 LinEq1: Iter= 4 NonCon= 51 RMS=1.30D-04 Max=1.34D-03 LinEq1: Iter= 5 NonCon= 51 RMS=2.07D-05 Max=1.16D-04 LinEq1: Iter= 6 NonCon= 51 RMS=2.91D-06 Max=1.85D-05 LinEq1: Iter= 7 NonCon= 50 RMS=5.30D-07 Max=5.54D-06 LinEq1: Iter= 8 NonCon= 18 RMS=1.28D-07 Max=1.64D-06 LinEq1: Iter= 9 NonCon= 3 RMS=2.14D-08 Max=1.47D-07 LinEq1: Iter= 10 NonCon= 0 RMS=3.10D-09 Max=1.73D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 63.33 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 0.002156829 0.019529776 0.006355417 2 6 -0.007613840 0.003192907 -0.008399037 3 6 -0.004506439 -0.007183440 -0.008017677 4 6 0.014002220 -0.013432010 0.006333076 5 6 0.008205663 -0.020837242 0.001432268 6 1 -0.003265944 -0.010008591 0.011271206 7 1 -0.002824652 -0.009738431 0.010747475 8 6 -0.007177930 0.021425150 0.000774869 9 1 -0.008643642 0.005384401 0.010845025 10 1 -0.007830166 0.005765014 0.010410685 11 1 0.000160334 -0.004738183 -0.006854664 12 1 -0.002921784 0.003642957 -0.006935243 13 1 0.011061046 -0.000452626 -0.007335425 14 1 -0.000687514 0.003320433 -0.006136964 15 1 0.008029661 0.007046288 -0.007719437 16 1 0.001856158 -0.002916402 -0.006771575 ------------------------------------------------------------------- Cartesian Forces: Max 0.021425150 RMS 0.008671722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 7 out of a maximum of 58 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 --- -0.38713 0.00034 0.00653 0.00909 0.01037 Eigenvalues --- 0.01496 0.01555 0.02001 0.02180 0.02414 Eigenvalues --- 0.02802 0.02973 0.03511 0.03596 0.05188 Eigenvalues --- 0.06096 0.06219 0.07312 0.08791 0.09460 Eigenvalues --- 0.11273 0.12556 0.13389 0.14786 0.15530 Eigenvalues --- 0.16524 0.18234 0.26318 0.29635 0.36946 Eigenvalues --- 0.45802 0.56626 0.58886 0.72958 0.75393 Eigenvalues --- 0.84726 0.84965 0.88150 1.07117 1.17604 Eigenvalues --- 1.32232 1.39087 Eigenvectors required to have negative eigenvalues: Z8 Z5 Z3 Z2 X3 1 0.39424 0.38365 -0.36204 -0.35256 0.31994 X8 X2 Y5 Y2 X5 1 -0.28432 0.24258 -0.23994 0.18550 -0.15795 RFO step: Lambda0=2.157174962D-04 Lambda=-2.67333308D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.457 TrRot= 0.001271 0.000660 0.002675 0.326985 0.000468 -0.326969 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.59490 0.00216 0.00000 0.01211 0.01342 0.60832 Y1 1.19958 0.01953 0.00000 0.01160 0.01228 1.21186 Z1 0.11983 0.00636 0.00000 0.01187 0.01409 0.13392 X2 3.16801 -0.00761 0.00000 0.00445 0.00591 3.17392 Y2 0.75995 0.00319 0.00000 -0.00156 -0.00078 0.75916 Z2 0.49381 -0.00840 0.00000 -0.02255 -0.02139 0.47242 X3 1.38884 -0.00451 0.00000 -0.00304 -0.00167 1.38717 Y3 5.69791 -0.00718 0.00000 0.00558 0.00633 5.70424 Z3 0.45963 -0.00802 0.00000 -0.01497 -0.01377 0.44586 X4 -0.31144 0.01400 0.00000 0.01497 0.01623 -0.29520 Y4 3.70978 -0.01343 0.00000 0.00004 0.00072 3.71049 Z4 0.10253 0.00633 0.00000 0.01336 0.01561 0.11814 X5 4.62002 0.00821 0.00000 -0.00744 -0.00749 4.61253 Y5 2.70965 -0.02084 0.00000 -0.00833 -0.00803 2.70162 Z5 -2.89915 0.00143 0.00000 0.01925 0.01948 -2.87967 X6 6.67086 -0.00327 0.00000 -0.03034 -0.03023 6.64064 Y6 2.47094 -0.01001 0.00000 -0.06524 -0.06485 2.40609 Z6 -2.61666 0.01127 0.00000 0.10124 0.10061 -2.51605 X7 3.81187 -0.00282 0.00000 -0.02726 -0.02792 3.78395 Y7 1.48357 -0.00974 0.00000 -0.06308 -0.06300 1.42057 Z7 -4.37891 0.01075 0.00000 0.08182 0.08261 -4.29630 X8 3.74803 -0.00718 0.00000 -0.00793 -0.00801 3.74002 Y8 5.15005 0.02143 0.00000 0.00171 0.00201 5.15206 Z8 -2.85551 0.00077 0.00000 0.01017 0.01041 -2.84510 X9 5.18824 -0.00864 0.00000 -0.06047 -0.06039 5.12785 Y9 6.62155 0.00538 0.00000 0.02863 0.02900 6.65055 Z9 -2.53111 0.01085 0.00000 0.09034 0.08974 -2.44137 X10 2.34277 -0.00783 0.00000 -0.05490 -0.05561 2.28717 Y10 5.62789 0.00577 0.00000 0.02885 0.02891 5.65680 Z10 -4.32086 0.01041 0.00000 0.07110 0.07191 -4.24895 X11 -2.31119 0.00016 0.00000 0.01488 0.01597 -2.29522 Y11 4.16525 -0.00474 0.00000 -0.03280 -0.03222 4.13304 Z11 -0.21493 -0.00685 0.00000 -0.04704 -0.04397 -0.25889 X12 -0.65311 -0.00292 0.00000 -0.00777 -0.00659 -0.65971 Y12 -0.43192 0.00364 0.00000 0.03490 0.03551 -0.39640 Z12 -0.17786 -0.00694 0.00000 -0.04783 -0.04480 -0.22266 X13 2.84987 0.01106 0.00000 0.07188 0.07387 2.92374 Y13 5.47559 -0.00045 0.00000 0.01924 0.02022 5.49581 Z13 1.91451 -0.00734 0.00000 -0.08554 -0.08498 1.82953 X14 0.74114 -0.00069 0.00000 -0.00416 -0.00290 0.73824 Y14 7.65264 0.00332 0.00000 0.00550 0.00621 7.65885 Z14 0.28800 -0.00614 0.00000 -0.04867 -0.04747 0.24053 X15 4.16094 0.00803 0.00000 0.06754 0.06959 4.23052 Y15 1.90687 0.00705 0.00000 0.02861 0.02961 1.93648 Z15 1.90778 -0.00772 0.00000 -0.08862 -0.08811 1.81967 X16 3.91738 0.00186 0.00000 0.00438 0.00581 3.92319 Y16 -1.16144 -0.00292 0.00000 -0.00269 -0.00192 -1.16336 Z16 0.37309 -0.00677 0.00000 -0.06107 -0.05996 0.31313 Item Value Threshold Converged? Maximum Force 0.021425 0.000450 NO RMS Force 0.008672 0.000300 NO Maximum Displacement 0.100613 0.001800 NO RMS Displacement 0.043285 0.001200 NO Predicted change in Energy=-1.055014D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.321909 0.641291 0.070868 2 6 0 1.679566 0.401732 0.249992 3 6 0 0.734060 3.018554 0.235937 4 6 0 -0.156214 1.963509 0.062517 5 6 0 2.440846 1.429637 -1.523857 6 1 0 3.514073 1.273247 -1.331434 7 1 0 2.002382 0.751733 -2.273505 8 6 0 1.979134 2.726353 -1.505560 9 1 0 2.713543 3.519318 -1.291919 10 1 0 1.210316 2.993450 -2.248450 11 1 0 -1.214579 2.187108 -0.137001 12 1 0 -0.349102 -0.209768 -0.117828 13 1 0 1.547179 2.908258 0.968145 14 1 0 0.390661 4.052888 0.127283 15 1 0 2.238697 1.024742 0.962929 16 1 0 2.076064 -0.615623 0.165703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390218 0.000000 3 C 2.418366 2.782433 0.000000 4 C 1.406034 2.417516 1.391325 0.000000 5 C 2.766682 2.186933 2.921412 3.089712 0.000000 6 H 3.543406 2.574075 3.637474 3.986298 1.101499 7 H 2.886568 2.568025 3.611706 3.403665 1.101715 8 C 3.094996 2.928407 2.160649 2.756902 1.376584 9 H 3.982479 3.628490 2.550188 3.534197 2.120124 10 H 3.420695 3.630346 2.529748 2.875544 2.117723 11 H 2.189419 3.422486 2.151181 1.099973 3.982369 12 H 1.100074 2.150515 3.423514 2.189260 3.528225 13 H 2.728649 2.610735 1.099752 2.148083 3.032331 14 H 3.412755 3.873922 1.095251 2.160734 3.716311 15 H 2.148693 1.099567 2.601487 2.725366 2.527629 16 H 2.160066 1.095138 3.874681 3.412570 2.677829 6 7 8 9 10 6 H 0.000000 7 H 1.855986 0.000000 8 C 2.120819 2.118821 0.000000 9 H 2.384794 3.021388 1.101722 0.000000 10 H 3.017832 2.377665 1.101956 1.857735 0.000000 11 H 4.962052 4.119926 3.516183 4.305666 3.314893 12 H 4.312342 3.331802 3.995909 4.966323 4.151137 13 H 3.439476 3.919962 2.517716 2.615663 3.235308 14 H 4.428313 4.388513 2.636118 2.773916 2.727333 15 H 2.636748 3.256514 3.009367 3.395987 3.904655 16 H 2.806621 2.797290 3.737823 4.430438 4.427535 11 12 13 14 15 11 H 0.000000 12 H 2.548418 0.000000 13 H 3.060835 3.807532 0.000000 14 H 2.475434 4.333308 1.831601 0.000000 15 H 3.806055 3.064107 2.006453 3.644613 0.000000 16 H 4.333044 2.475184 3.652584 4.963573 1.831070 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 1.281415 0.673777 -0.339402 2 6 0 0.456881 1.382967 0.526565 3 6 0 0.378808 -1.398365 0.520843 4 6 0 1.241491 -0.731683 -0.343505 5 6 0 -1.482943 0.721714 -0.236654 6 1 0 -2.113610 1.250864 0.495165 7 1 0 -1.414255 1.206780 -1.223452 8 6 0 -1.511354 -0.654415 -0.215520 9 1 0 -2.157497 -1.133150 0.537544 10 1 0 -1.471885 -1.169932 -1.188655 11 1 0 1.837138 -1.318103 -1.058528 12 1 0 1.912880 1.229170 -1.048595 13 1 0 0.254078 -1.013077 1.543316 14 1 0 0.263036 -2.485419 0.453871 15 1 0 0.292871 0.993000 1.541490 16 1 0 0.411458 2.475894 0.473885 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4091403 3.6466246 2.4046359 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.2433795374 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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=883444. SCF Done: E(RAM1) = 0.123525513303 A.U. after 12 cycles Convg = 0.9313D-08 -V/T = 1.0058 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.62D-01 Max=3.56D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.83D-02 Max=2.74D-01 LinEq1: Iter= 2 NonCon= 51 RMS=5.40D-03 Max=3.43D-02 LinEq1: Iter= 3 NonCon= 51 RMS=7.45D-04 Max=6.74D-03 LinEq1: Iter= 4 NonCon= 51 RMS=1.37D-04 Max=1.43D-03 LinEq1: Iter= 5 NonCon= 51 RMS=2.03D-05 Max=9.64D-05 LinEq1: Iter= 6 NonCon= 51 RMS=2.64D-06 Max=1.98D-05 LinEq1: Iter= 7 NonCon= 51 RMS=5.32D-07 Max=4.64D-06 LinEq1: Iter= 8 NonCon= 16 RMS=1.34D-07 Max=1.02D-06 LinEq1: Iter= 9 NonCon= 3 RMS=1.80D-08 Max=1.41D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.67D-09 Max=1.61D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 62.46 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 0.001420163 0.010734108 0.003855954 2 6 -0.003615252 0.001939340 -0.004781849 3 6 -0.001933826 -0.003649115 -0.004361657 4 6 0.007783449 -0.007221290 0.003863896 5 6 0.004746823 -0.011987958 0.001049340 6 1 -0.003139244 -0.007012483 0.008605825 7 1 -0.002096124 -0.006692636 0.008236172 8 6 -0.004039895 0.012279279 0.000620321 9 1 -0.006628323 0.003262643 0.008095944 10 1 -0.005462930 0.003805966 0.007748454 11 1 0.000794911 -0.003477028 -0.004809399 12 1 -0.001586288 0.003128956 -0.004880370 13 1 0.007303875 0.000324444 -0.006597044 14 1 -0.000426828 0.001887982 -0.004599104 15 1 0.005770145 0.004221449 -0.006785261 16 1 0.001109345 -0.001543657 -0.005261223 ------------------------------------------------------------------- Cartesian Forces: Max 0.012279279 RMS 0.005528846 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 8 out of a maximum of 58 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 --- -0.37630 0.00108 0.00673 0.00993 0.01118 Eigenvalues --- 0.01556 0.01756 0.02058 0.02308 0.02615 Eigenvalues --- 0.02926 0.03132 0.03529 0.03551 0.05265 Eigenvalues --- 0.06264 0.06316 0.07262 0.08854 0.09758 Eigenvalues --- 0.11285 0.12542 0.13516 0.14970 0.15489 Eigenvalues --- 0.16705 0.18636 0.26106 0.29625 0.36188 Eigenvalues --- 0.45223 0.56702 0.59083 0.72477 0.75921 Eigenvalues --- 0.84518 0.85746 0.88017 1.08947 1.18812 Eigenvalues --- 1.34949 1.39256 Eigenvectors required to have negative eigenvalues: Z8 Z5 Z3 Z2 X3 1 0.39502 0.38637 -0.36262 -0.35508 0.31416 X8 Y5 X2 Y2 X5 1 -0.28877 -0.24278 0.23620 0.18778 -0.16310 RFO step: Lambda0=5.849145002D-05 Lambda=-1.66921492D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.519 TrRot= 0.001353 0.000744 0.002862 0.328542 0.000480 -0.328538 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.60832 0.00142 0.00000 0.01426 0.01568 0.62400 Y1 1.21186 0.01073 0.00000 0.01016 0.01093 1.22280 Z1 0.13392 0.00386 0.00000 0.00904 0.01143 0.14535 X2 3.17392 -0.00362 0.00000 0.00838 0.00993 3.18385 Y2 0.75916 0.00194 0.00000 -0.00363 -0.00280 0.75636 Z2 0.47242 -0.00478 0.00000 -0.02265 -0.02135 0.45107 X3 1.38717 -0.00193 0.00000 -0.00144 0.00009 1.38726 Y3 5.70424 -0.00365 0.00000 0.01027 0.01109 5.71533 Z3 0.44586 -0.00436 0.00000 -0.01474 -0.01340 0.43246 X4 -0.29520 0.00778 0.00000 0.01532 0.01671 -0.27849 Y4 3.71049 -0.00722 0.00000 0.00285 0.00361 3.71411 Z4 0.11814 0.00386 0.00000 0.01122 0.01364 0.13178 X5 4.61253 0.00475 0.00000 -0.01105 -0.01101 4.60152 Y5 2.70162 -0.01199 0.00000 -0.00810 -0.00778 2.69384 Z5 -2.87967 0.00105 0.00000 0.02264 0.02299 -2.85668 X6 6.64064 -0.00314 0.00000 -0.03691 -0.03666 6.60397 Y6 2.40609 -0.00701 0.00000 -0.05978 -0.05939 2.34670 Z6 -2.51605 0.00861 0.00000 0.10494 0.10444 -2.41161 X7 3.78395 -0.00210 0.00000 -0.02785 -0.02842 3.75554 Y7 1.42057 -0.00669 0.00000 -0.05782 -0.05772 1.36285 Z7 -4.29630 0.00824 0.00000 0.08229 0.08324 -4.21307 X8 3.74002 -0.00404 0.00000 -0.01056 -0.01051 3.72951 Y8 5.15206 0.01228 0.00000 -0.00171 -0.00139 5.15067 Z8 -2.84510 0.00062 0.00000 0.01396 0.01433 -2.83077 X9 5.12785 -0.00663 0.00000 -0.06173 -0.06147 5.06638 Y9 6.65055 0.00326 0.00000 0.02018 0.02058 6.67113 Z9 -2.44137 0.00810 0.00000 0.09143 0.09096 -2.35041 X10 2.28717 -0.00546 0.00000 -0.05131 -0.05187 2.23529 Y10 5.65680 0.00381 0.00000 0.02247 0.02257 5.67937 Z10 -4.24895 0.00775 0.00000 0.06980 0.07077 -4.17818 X11 -2.29522 0.00079 0.00000 0.01783 0.01903 -2.27620 Y11 4.13304 -0.00348 0.00000 -0.02954 -0.02885 4.10418 Z11 -0.25889 -0.00481 0.00000 -0.04389 -0.04063 -0.29952 X12 -0.65971 -0.00159 0.00000 -0.00301 -0.00178 -0.66149 Y12 -0.39640 0.00313 0.00000 0.03475 0.03545 -0.36096 Z12 -0.22266 -0.00488 0.00000 -0.04624 -0.04302 -0.26568 X13 2.92374 0.00730 0.00000 0.06606 0.06818 2.99192 Y13 5.49581 0.00032 0.00000 0.02899 0.03002 5.52583 Z13 1.82953 -0.00660 0.00000 -0.08667 -0.08602 1.74350 X14 0.73824 -0.00043 0.00000 -0.00660 -0.00519 0.73305 Y14 7.65885 0.00189 0.00000 0.00686 0.00764 7.66648 Z14 0.24053 -0.00460 0.00000 -0.05274 -0.05140 0.18913 X15 4.23052 0.00577 0.00000 0.06939 0.07152 4.30205 Y15 1.93648 0.00422 0.00000 0.01796 0.01899 1.95547 Z15 1.81967 -0.00679 0.00000 -0.08888 -0.08827 1.73140 X16 3.92319 0.00111 0.00000 0.00431 0.00578 3.92897 Y16 -1.16336 -0.00154 0.00000 -0.00373 -0.00293 -1.16629 Z16 0.31313 -0.00526 0.00000 -0.06896 -0.06770 0.24543 Item Value Threshold Converged? Maximum Force 0.012279 0.000450 NO RMS Force 0.005529 0.000300 NO Maximum Displacement 0.104439 0.001800 NO RMS Displacement 0.043283 0.001200 NO Predicted change in Energy=-7.142294D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.330205 0.647076 0.076918 2 6 0 1.684822 0.400249 0.238694 3 6 0 0.734108 3.024421 0.228848 4 6 0 -0.147371 1.965420 0.069733 5 6 0 2.435020 1.425517 -1.511689 6 1 0 3.494671 1.241821 -1.276168 7 1 0 1.987345 0.721192 -2.229459 8 6 0 1.973572 2.725615 -1.497979 9 1 0 2.681012 3.530209 -1.243786 10 1 0 1.182865 3.005396 -2.210999 11 1 0 -1.204511 2.171840 -0.158501 12 1 0 -0.350045 -0.191011 -0.140593 13 1 0 1.583258 2.924142 0.922623 14 1 0 0.387916 4.056929 0.100083 15 1 0 2.276545 1.034789 0.916218 16 1 0 2.079121 -0.617175 0.129876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386392 0.000000 3 C 2.416193 2.791099 0.000000 4 C 1.402199 2.415624 1.387013 0.000000 5 C 2.749526 2.162825 2.911883 3.075896 0.000000 6 H 3.492622 2.505714 3.614338 3.949621 1.100942 7 H 2.840948 2.507250 3.594265 3.375115 1.100764 8 C 3.082415 2.916631 2.146506 2.744816 1.379629 9 H 3.947532 3.603719 2.492971 3.489075 2.135886 10 H 3.394594 3.611059 2.480847 2.837748 2.133763 11 H 2.176162 3.412411 2.152947 1.101021 3.954024 12 H 1.101108 2.152702 3.413338 2.176122 3.499951 13 H 2.733201 2.616890 1.101106 2.154448 2.982826 14 H 3.410420 3.882331 1.096587 2.159134 3.703076 15 H 2.154758 1.100825 2.609640 2.730929 2.464247 16 H 2.158667 1.096569 3.883308 3.410379 2.644616 6 7 8 9 10 6 H 0.000000 7 H 1.857915 0.000000 8 C 2.136489 2.133768 0.000000 9 H 2.428952 3.056682 1.101116 0.000000 10 H 3.054268 2.421800 1.100861 1.858864 0.000000 11 H 4.918986 4.072002 3.493005 4.256794 3.256859 12 H 4.257273 3.264792 3.968425 4.924613 4.105290 13 H 3.364280 3.866768 2.459892 2.503139 3.160143 14 H 4.412576 4.371737 2.615436 2.709558 2.660595 15 H 2.516594 3.174470 2.962942 3.325106 3.854725 16 H 2.727014 2.714059 3.719583 4.410217 4.405223 11 12 13 14 15 11 H 0.000000 12 H 2.512668 0.000000 13 H 3.083252 3.817364 0.000000 14 H 2.481179 4.318275 1.840821 0.000000 15 H 3.816498 3.085192 2.012546 3.655998 0.000000 16 H 4.317871 2.481052 3.662684 4.970746 1.840189 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 1.278434 0.675036 -0.319630 2 6 0 0.438620 1.387758 0.522285 3 6 0 0.372158 -1.402545 0.517215 4 6 0 1.243667 -0.726725 -0.323942 5 6 0 -1.469733 0.719814 -0.245733 6 1 0 -2.064112 1.267248 0.501999 7 1 0 -1.360130 1.226295 -1.216891 8 6 0 -1.498645 -0.659397 -0.227980 9 1 0 -2.108989 -1.161007 0.539043 10 1 0 -1.418962 -1.194602 -1.186677 11 1 0 1.833887 -1.294572 -1.059766 12 1 0 1.900322 1.217194 -1.048850 13 1 0 0.184818 -1.013844 1.530255 14 1 0 0.250385 -2.488931 0.430963 15 1 0 0.218033 0.998426 1.528058 16 1 0 0.377735 2.480152 0.448576 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4087347 3.7142420 2.4234378 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.5987539025 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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=883444. SCF Done: E(RAM1) = 0.116420658189 A.U. after 12 cycles Convg = 0.5199D-08 -V/T = 1.0054 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.61D-01 Max=3.70D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.80D-02 Max=2.66D-01 LinEq1: Iter= 2 NonCon= 51 RMS=5.38D-03 Max=3.57D-02 LinEq1: Iter= 3 NonCon= 51 RMS=7.46D-04 Max=7.26D-03 LinEq1: Iter= 4 NonCon= 51 RMS=1.41D-04 Max=1.50D-03 LinEq1: Iter= 5 NonCon= 51 RMS=2.00D-05 Max=1.25D-04 LinEq1: Iter= 6 NonCon= 51 RMS=3.62D-06 Max=3.22D-05 LinEq1: Iter= 7 NonCon= 51 RMS=7.69D-07 Max=6.92D-06 LinEq1: Iter= 8 NonCon= 15 RMS=1.55D-07 Max=1.14D-06 LinEq1: Iter= 9 NonCon= 3 RMS=1.74D-08 Max=1.35D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.42D-09 Max=1.82D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 61.70 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 0.000873495 0.005193794 0.002076963 2 6 -0.001333708 0.000995908 -0.002238587 3 6 -0.000534450 -0.001500118 -0.001899456 4 6 0.003847559 -0.003372306 0.002100394 5 6 0.002593797 -0.006237867 0.000621013 6 1 -0.002614533 -0.004179844 0.005628291 7 1 -0.001319673 -0.003930434 0.005473564 8 6 -0.001965653 0.006368379 0.000413780 9 1 -0.004467435 0.001515488 0.005192533 10 1 -0.003264988 0.002126768 0.005021199 11 1 0.000945079 -0.002190855 -0.002928734 12 1 -0.000633907 0.002276516 -0.003009480 13 1 0.004028445 0.000681774 -0.004877431 14 1 -0.000267582 0.000935418 -0.003051341 15 1 0.003559422 0.001987859 -0.004898944 16 1 0.000554131 -0.000670481 -0.003623765 ------------------------------------------------------------------- Cartesian Forces: Max 0.006368379 RMS 0.003208353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 9 out of a maximum of 58 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 --- -0.36606 0.00151 0.00696 0.01014 0.01187 Eigenvalues --- 0.01573 0.01979 0.02159 0.02442 0.02892 Eigenvalues --- 0.03049 0.03303 0.03550 0.03586 0.05327 Eigenvalues --- 0.06381 0.06413 0.07213 0.08903 0.10013 Eigenvalues --- 0.11271 0.12516 0.13604 0.15175 0.15440 Eigenvalues --- 0.16763 0.19006 0.26003 0.29638 0.35523 Eigenvalues --- 0.44750 0.56818 0.59161 0.72225 0.76152 Eigenvalues --- 0.84235 0.86110 0.88131 1.10149 1.19314 Eigenvalues --- 1.37035 1.39999 Eigenvectors required to have negative eigenvalues: Z8 Z5 Z3 Z2 X3 1 0.39455 0.38869 -0.36251 -0.35763 0.30856 X8 Y5 X2 Y2 X5 1 -0.29181 -0.24440 0.22996 0.19108 -0.16816 RFO step: Lambda0=9.522218268D-06 Lambda=-7.95708056D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.678 TrRot= 0.001582 0.000928 0.003707 0.355032 0.000587 -0.355051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.62400 0.00087 0.00000 0.01732 0.01901 0.64300 Y1 1.22280 0.00519 0.00000 0.01061 0.01156 1.23435 Z1 0.14535 0.00208 0.00000 0.00807 0.01117 0.15652 X2 3.18385 -0.00133 0.00000 0.01178 0.01362 3.19747 Y2 0.75636 0.00100 0.00000 -0.00776 -0.00681 0.74955 Z2 0.45107 -0.00224 0.00000 -0.02183 -0.02003 0.43104 X3 1.38726 -0.00053 0.00000 -0.00116 0.00075 1.38802 Y3 5.71533 -0.00150 0.00000 0.01643 0.01742 5.73275 Z3 0.43246 -0.00190 0.00000 -0.01374 -0.01197 0.42049 X4 -0.27849 0.00385 0.00000 0.01761 0.01934 -0.25915 Y4 3.71411 -0.00337 0.00000 0.00532 0.00628 3.72039 Z4 0.13178 0.00210 0.00000 0.01155 0.01465 0.14642 X5 4.60152 0.00259 0.00000 -0.01350 -0.01342 4.58810 Y5 2.69384 -0.00624 0.00000 -0.00871 -0.00844 2.68539 Z5 -2.85668 0.00062 0.00000 0.02570 0.02634 -2.83034 X6 6.60397 -0.00261 0.00000 -0.04136 -0.04100 6.56297 Y6 2.34670 -0.00418 0.00000 -0.05205 -0.05171 2.29499 Z6 -2.41161 0.00563 0.00000 0.10612 0.10574 -2.30586 X7 3.75554 -0.00132 0.00000 -0.02695 -0.02762 3.72792 Y7 1.36285 -0.00393 0.00000 -0.05337 -0.05335 1.30950 Z7 -4.21307 0.00547 0.00000 0.08152 0.08291 -4.13016 X8 3.72951 -0.00197 0.00000 -0.01366 -0.01353 3.71598 Y8 5.15067 0.00637 0.00000 -0.00473 -0.00444 5.14622 Z8 -2.83077 0.00041 0.00000 0.01678 0.01739 -2.81337 X9 5.06638 -0.00447 0.00000 -0.06239 -0.06193 5.00445 Y9 6.67113 0.00152 0.00000 0.01199 0.01236 6.68349 Z9 -2.35041 0.00519 0.00000 0.08948 0.08907 -2.26134 X10 2.23529 -0.00326 0.00000 -0.04902 -0.04959 2.18570 Y10 5.67937 0.00213 0.00000 0.01483 0.01488 5.69426 Z10 -4.17818 0.00502 0.00000 0.06721 0.06856 -4.10963 X11 -2.27620 0.00095 0.00000 0.02230 0.02377 -2.25243 Y11 4.10418 -0.00219 0.00000 -0.02683 -0.02593 4.07825 Z11 -0.29952 -0.00293 0.00000 -0.04124 -0.03712 -0.33665 X12 -0.66149 -0.00063 0.00000 0.00224 0.00364 -0.65785 Y12 -0.36096 0.00228 0.00000 0.03695 0.03783 -0.32313 Z12 -0.26568 -0.00301 0.00000 -0.04793 -0.04380 -0.30948 X13 2.99192 0.00403 0.00000 0.05774 0.06034 3.05227 Y13 5.52583 0.00068 0.00000 0.04438 0.04559 5.57141 Z13 1.74350 -0.00488 0.00000 -0.08333 -0.08244 1.66107 X14 0.73305 -0.00027 0.00000 -0.01240 -0.01060 0.72245 Y14 7.66648 0.00094 0.00000 0.00885 0.00980 7.67628 Z14 0.18913 -0.00305 0.00000 -0.06047 -0.05872 0.13040 X15 4.30205 0.00356 0.00000 0.07160 0.07413 4.37617 Y15 1.95547 0.00199 0.00000 0.00015 0.00133 1.95680 Z15 1.73140 -0.00490 0.00000 -0.08239 -0.08149 1.64991 X16 3.92897 0.00055 0.00000 0.00146 0.00311 3.93208 Y16 -1.16629 -0.00067 0.00000 -0.00724 -0.00636 -1.17265 Z16 0.24543 -0.00362 0.00000 -0.08204 -0.08026 0.16518 Item Value Threshold Converged? Maximum Force 0.006368 0.000450 NO RMS Force 0.003208 0.000300 NO Maximum Displacement 0.105744 0.001800 NO RMS Displacement 0.043272 0.001200 NO Predicted change in Energy=-3.919406D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.340264 0.653193 0.082828 2 6 0 1.692027 0.396645 0.228094 3 6 0 0.734507 3.033640 0.222515 4 6 0 -0.137137 1.968745 0.077484 5 6 0 2.427917 1.421049 -1.497750 6 1 0 3.472972 1.214456 -1.220210 7 1 0 1.972731 0.692959 -2.185587 8 6 0 1.966410 2.723262 -1.488774 9 1 0 2.648242 3.536750 -1.196651 10 1 0 1.156621 3.013271 -2.174721 11 1 0 -1.191934 2.158118 -0.178145 12 1 0 -0.348119 -0.170993 -0.163771 13 1 0 1.615190 2.948265 0.879000 14 1 0 0.382305 4.062112 0.069007 15 1 0 2.315771 1.035495 0.873093 16 1 0 2.080767 -0.620539 0.087407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383540 0.000000 3 C 2.416913 2.805462 0.000000 4 C 1.399507 2.416614 1.383762 0.000000 5 C 2.728760 2.137633 2.902999 3.059548 0.000000 6 H 3.439010 2.436835 3.590275 3.909712 1.100840 7 H 2.795039 2.447949 3.579238 3.346739 1.100195 8 C 3.065856 2.904491 2.131297 2.728987 1.381604 9 H 3.908802 3.578338 2.435063 3.440987 2.148348 10 H 3.366443 3.592619 2.434202 2.799513 2.147011 11 H 2.163455 3.403682 2.153658 1.101728 3.922748 12 H 1.101800 2.153594 3.404551 2.163607 3.467056 13 H 2.743480 2.634453 1.101754 2.161605 2.939703 14 H 3.409207 3.895681 1.097892 2.156868 3.689780 15 H 2.161783 1.101458 2.629873 2.742391 2.404605 16 H 2.156795 1.097987 3.896626 3.409338 2.607933 6 7 8 9 10 6 H 0.000000 7 H 1.858665 0.000000 8 C 2.149035 2.146560 0.000000 9 H 2.464505 3.085686 1.100905 0.000000 10 H 3.084203 2.459675 1.100176 1.858920 0.000000 11 H 4.872140 4.023881 3.465872 4.205345 3.198955 12 H 4.199556 3.196952 3.935656 4.877743 4.055577 13 H 3.296078 3.821771 2.404232 2.392036 3.088644 14 H 4.395845 4.354750 2.593952 2.648087 2.594985 15 H 2.398554 3.096859 2.923872 3.263534 3.813712 16 H 2.648642 2.627442 3.698436 4.387925 4.379023 11 12 13 14 15 11 H 0.000000 12 H 2.477295 0.000000 13 H 3.101908 3.830368 0.000000 14 H 2.482842 4.301963 1.848446 0.000000 15 H 3.830063 3.102743 2.037042 3.680389 0.000000 16 H 4.301398 2.482874 3.685070 4.981198 1.847966 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 1.270775 0.681614 -0.300303 2 6 0 0.414820 1.396672 0.518365 3 6 0 0.370552 -1.408437 0.513795 4 6 0 1.246953 -0.717683 -0.304483 5 6 0 -1.457412 0.712229 -0.253491 6 1 0 -2.018778 1.271334 0.510785 7 1 0 -1.313144 1.239217 -1.208425 8 6 0 -1.480839 -0.669111 -0.239981 9 1 0 -2.054797 -1.192735 0.540008 10 1 0 -1.362599 -1.219850 -1.185017 11 1 0 1.833605 -1.264296 -1.060036 12 1 0 1.879742 1.212547 -1.049458 13 1 0 0.122515 -1.023972 1.516056 14 1 0 0.247565 -2.493678 0.402019 15 1 0 0.144185 1.012954 1.514722 16 1 0 0.332607 2.486775 0.415938 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3996729 3.7905499 2.4426201 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9563092375 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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=883444. SCF Done: E(RAM1) = 0.112541187363 A.U. after 12 cycles Convg = 0.6308D-08 -V/T = 1.0053 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.60D-01 Max=3.86D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.79D-02 Max=2.78D-01 LinEq1: Iter= 2 NonCon= 51 RMS=5.37D-03 Max=3.72D-02 LinEq1: Iter= 3 NonCon= 51 RMS=7.47D-04 Max=7.85D-03 LinEq1: Iter= 4 NonCon= 51 RMS=1.45D-04 Max=1.58D-03 LinEq1: Iter= 5 NonCon= 51 RMS=1.98D-05 Max=1.12D-04 LinEq1: Iter= 6 NonCon= 51 RMS=3.90D-06 Max=3.47D-05 LinEq1: Iter= 7 NonCon= 51 RMS=6.07D-07 Max=5.34D-06 LinEq1: Iter= 8 NonCon= 15 RMS=1.04D-07 Max=9.93D-07 LinEq1: Iter= 9 NonCon= 3 RMS=1.53D-08 Max=1.60D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.41D-09 Max=1.65D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 61.07 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 0.000374022 0.001587943 0.000785545 2 6 -0.000158283 0.000203519 -0.000495049 3 6 0.000081738 -0.000236284 -0.000301968 4 6 0.001250025 -0.000972682 0.000809025 5 6 0.001172237 -0.002334808 0.000169551 6 1 -0.001557807 -0.001558874 0.002364942 7 1 -0.000504159 -0.001468784 0.002479992 8 6 -0.000559619 0.002400988 0.000146569 9 1 -0.002106893 0.000248507 0.002144060 10 1 -0.001264168 0.000738869 0.002225291 11 1 0.000728795 -0.000944763 -0.001186257 12 1 -0.000004823 0.001225675 -0.001269118 13 1 0.001210838 0.000617752 -0.002421838 14 1 -0.000133350 0.000220201 -0.001409927 15 1 0.001392360 0.000329643 -0.002306934 16 1 0.000079087 -0.000056902 -0.001733885 ------------------------------------------------------------------- Cartesian Forces: Max 0.002479992 RMS 0.001300338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 10 out of a maximum of 58 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 --- -0.35772 0.00169 0.00714 0.01001 0.01250 Eigenvalues --- 0.01528 0.02188 0.02311 0.02579 0.03131 Eigenvalues --- 0.03262 0.03344 0.03643 0.03785 0.05386 Eigenvalues --- 0.06428 0.06521 0.07164 0.08945 0.10209 Eigenvalues --- 0.11236 0.12491 0.13661 0.15371 0.15418 Eigenvalues --- 0.16749 0.19287 0.25966 0.29668 0.34965 Eigenvalues --- 0.44353 0.56968 0.59166 0.72119 0.76190 Eigenvalues --- 0.84009 0.86062 0.88280 1.10972 1.19275 Eigenvalues --- 1.38635 1.40949 Eigenvectors required to have negative eigenvalues: Z8 Z5 Z3 Z2 X3 1 0.39295 0.39085 -0.36156 -0.36022 0.30307 X8 Y5 X2 Y2 X5 1 -0.29345 -0.24541 0.22401 0.19563 -0.17274 RFO step: Lambda0=1.066773050D-07 Lambda=-1.69393932D-03. Linear search not attempted -- option 19 set. TrRot= 0.001481 0.001076 0.004170 0.349553 0.000624 -0.349636 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.64300 0.00037 0.00000 0.01602 0.01770 0.66071 Y1 1.23435 0.00159 0.00000 0.01038 0.01143 1.24579 Z1 0.15652 0.00079 0.00000 0.00652 0.01003 0.16656 X2 3.19747 -0.00016 0.00000 0.01049 0.01227 3.20974 Y2 0.74955 0.00020 0.00000 -0.01407 -0.01317 0.73638 Z2 0.43104 -0.00050 0.00000 -0.01583 -0.01369 0.41734 X3 1.38802 0.00008 0.00000 -0.00087 0.00133 1.38934 Y3 5.73275 -0.00024 0.00000 0.02045 0.02150 5.75425 Z3 0.42049 -0.00030 0.00000 -0.00811 -0.00599 0.41451 X4 -0.25915 0.00125 0.00000 0.01759 0.01948 -0.23968 Y4 3.72039 -0.00097 0.00000 0.00726 0.00839 3.72878 Z4 0.14642 0.00081 0.00000 0.01290 0.01642 0.16284 X5 4.58810 0.00117 0.00000 -0.00825 -0.00819 4.57991 Y5 2.68539 -0.00233 0.00000 -0.00658 -0.00649 2.67890 Z5 -2.83034 0.00017 0.00000 0.02352 0.02443 -2.80591 X6 6.56297 -0.00156 0.00000 -0.02841 -0.02805 6.53492 Y6 2.29499 -0.00156 0.00000 -0.02437 -0.02432 2.27067 Z6 -2.30586 0.00236 0.00000 0.07995 0.07981 -2.22605 X7 3.72792 -0.00050 0.00000 -0.01068 -0.01148 3.71644 Y7 1.30950 -0.00147 0.00000 -0.03880 -0.03891 1.27060 Z7 -4.13016 0.00248 0.00000 0.06136 0.06308 -4.06708 X8 3.71598 -0.00056 0.00000 -0.01529 -0.01502 3.70096 Y8 5.14622 0.00240 0.00000 -0.00663 -0.00646 5.13976 Z8 -2.81337 0.00015 0.00000 0.01300 0.01390 -2.79947 X9 5.00445 -0.00211 0.00000 -0.05082 -0.05007 4.95438 Y9 6.68349 0.00025 0.00000 0.00577 0.00596 6.68945 Z9 -2.26134 0.00214 0.00000 0.05532 0.05515 -2.20619 X10 2.18570 -0.00126 0.00000 -0.04089 -0.04131 2.14438 Y10 5.69426 0.00074 0.00000 -0.00291 -0.00288 5.69138 Z10 -4.10963 0.00223 0.00000 0.04686 0.04856 -4.06107 X11 -2.25243 0.00073 0.00000 0.02281 0.02441 -2.22801 Y11 4.07825 -0.00094 0.00000 -0.01688 -0.01570 4.06256 Z11 -0.33665 -0.00119 0.00000 -0.02633 -0.02172 -0.35836 X12 -0.65785 0.00000 0.00000 0.00483 0.00608 -0.65177 Y12 -0.32313 0.00123 0.00000 0.03494 0.03600 -0.28714 Z12 -0.30948 -0.00127 0.00000 -0.04336 -0.03875 -0.34823 X13 3.05227 0.00121 0.00000 0.03438 0.03727 3.08954 Y13 5.57141 0.00062 0.00000 0.05479 0.05596 5.62737 Z13 1.66107 -0.00242 0.00000 -0.05432 -0.05317 1.60790 X14 0.72245 -0.00013 0.00000 -0.01781 -0.01564 0.70681 Y14 7.67628 0.00022 0.00000 0.00920 0.01023 7.68651 Z14 0.13040 -0.00141 0.00000 -0.05545 -0.05334 0.07706 X15 4.37617 0.00139 0.00000 0.05629 0.05887 4.43504 Y15 1.95680 0.00033 0.00000 -0.02947 -0.02842 1.92838 Z15 1.64991 -0.00231 0.00000 -0.04719 -0.04603 1.60388 X16 3.93208 0.00008 0.00000 -0.00908 -0.00765 3.92443 Y16 -1.17265 -0.00006 0.00000 -0.01389 -0.01313 -1.18578 Z16 0.16518 -0.00173 0.00000 -0.08083 -0.07870 0.08647 Item Value Threshold Converged? Maximum Force 0.002480 0.000450 NO RMS Force 0.001300 0.000300 NO Maximum Displacement 0.079809 0.001800 NO RMS Displacement 0.033534 0.001200 NO Predicted change in Energy=-8.927356D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.349632 0.659243 0.088138 2 6 0 1.698522 0.389677 0.220848 3 6 0 0.735210 3.045018 0.219348 4 6 0 -0.126831 1.973187 0.086170 5 6 0 2.423583 1.417615 -1.484823 6 1 0 3.458129 1.201587 -1.177977 7 1 0 1.966656 0.672371 -2.152206 8 6 0 1.958462 2.719842 -1.481416 9 1 0 2.621745 3.539903 -1.167464 10 1 0 1.134758 3.011746 -2.149027 11 1 0 -1.179015 2.149812 -0.189637 12 1 0 -0.344901 -0.151945 -0.184276 13 1 0 1.634912 2.977876 0.850866 14 1 0 0.374029 4.067528 0.040780 15 1 0 2.346923 1.020453 0.848736 16 1 0 2.076719 -0.627486 0.045759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381949 0.000000 3 C 2.420291 2.824679 0.000000 4 C 1.397666 2.420239 1.381909 0.000000 5 C 2.711200 2.119359 2.898835 3.046521 0.000000 6 H 3.399992 2.390006 3.572821 3.878837 1.100504 7 H 2.762985 2.404828 3.573540 3.329436 1.099806 8 C 3.049246 2.897402 2.120067 2.713534 1.382803 9 H 3.877788 3.564222 2.393151 3.403068 2.155015 10 H 3.340001 3.579020 2.402071 2.768812 2.154876 11 H 2.153071 3.398057 2.152422 1.101979 3.897734 12 H 1.102094 2.152454 3.398548 2.153342 3.437942 13 H 2.758579 2.664534 1.101267 2.167463 2.917509 14 H 3.408702 3.913221 1.099029 2.153877 3.681056 15 H 2.167522 1.101156 2.663196 2.758381 2.368356 16 H 2.154135 1.099231 3.913703 3.408925 2.577874 6 7 8 9 10 6 H 0.000000 7 H 1.858409 0.000000 8 C 2.155499 2.154568 0.000000 9 H 2.483419 3.101871 1.100460 0.000000 10 H 3.101236 2.482890 1.099727 1.858372 0.000000 11 H 4.835189 3.991210 3.440550 4.163445 3.152092 12 H 4.157227 3.145718 3.903231 4.837085 4.007316 13 H 3.255077 3.800507 2.368714 2.315895 3.041490 14 H 4.382997 4.344278 2.577551 2.605853 2.547281 15 H 2.318439 3.044901 2.910057 3.238552 3.797522 16 H 2.598333 2.555933 3.681148 4.374482 4.352974 11 12 13 14 15 11 H 0.000000 12 H 2.448236 0.000000 13 H 3.112318 3.845382 0.000000 14 H 2.478442 4.286195 1.852946 0.000000 15 H 3.845244 3.112483 2.082898 3.718840 0.000000 16 H 4.285860 2.478568 3.720487 4.994231 1.852967 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 1.256634 0.697484 -0.286557 2 6 0 0.385360 1.411067 0.514359 3 6 0 0.382445 -1.413609 0.511496 4 6 0 1.254307 -0.700177 -0.288845 5 6 0 -1.454385 0.693795 -0.255407 6 1 0 -1.999172 1.249626 0.522647 7 1 0 -1.295146 1.238972 -1.197213 8 6 0 -1.458918 -0.688987 -0.249416 9 1 0 -2.003809 -1.233752 0.536292 10 1 0 -1.307805 -1.243864 -1.186793 11 1 0 1.841660 -1.225017 -1.059505 12 1 0 1.847282 1.223207 -1.054256 13 1 0 0.090296 -1.044034 1.506911 14 1 0 0.268984 -2.497833 0.372033 15 1 0 0.089102 1.038864 1.507456 16 1 0 0.275950 2.496388 0.378652 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3807809 3.8544077 2.4548944 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1992748556 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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=883444. SCF Done: E(RAM1) = 0.111659710824 A.U. after 12 cycles Convg = 0.5789D-08 -V/T = 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.61D-01 Max=3.94D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.78D-02 Max=2.70D-01 LinEq1: Iter= 2 NonCon= 51 RMS=5.38D-03 Max=3.78D-02 LinEq1: Iter= 3 NonCon= 51 RMS=7.57D-04 Max=8.27D-03 LinEq1: Iter= 4 NonCon= 51 RMS=1.46D-04 Max=1.65D-03 LinEq1: Iter= 5 NonCon= 51 RMS=1.98D-05 Max=9.17D-05 LinEq1: Iter= 6 NonCon= 51 RMS=2.40D-06 Max=1.30D-05 LinEq1: Iter= 7 NonCon= 51 RMS=3.57D-07 Max=3.16D-06 LinEq1: Iter= 8 NonCon= 15 RMS=5.74D-08 Max=5.19D-07 LinEq1: Iter= 9 NonCon= 1 RMS=9.96D-09 Max=1.02D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.63D-09 Max=1.58D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 60.72 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 0.000010260 -0.000157393 0.000027693 2 6 0.000089394 -0.000252353 0.000109687 3 6 0.000041700 0.000171185 0.000170542 4 6 -0.000025928 0.000082603 0.000046604 5 6 0.000156739 -0.000102514 -0.000065505 6 1 -0.000198030 0.000057917 -0.000004210 7 1 0.000049733 0.000046167 0.000114020 8 6 0.000063035 0.000117845 -0.000037622 9 1 -0.000132196 -0.000119547 -0.000023607 10 1 0.000010099 -0.000038057 0.000101708 11 1 0.000177377 -0.000043512 -0.000010884 12 1 0.000154544 0.000226144 -0.000026654 13 1 -0.000230860 0.000160905 -0.000190637 14 1 0.000023145 -0.000167544 -0.000046389 15 1 -0.000036133 -0.000249364 -0.000118544 16 1 -0.000152878 0.000267517 -0.000046202 ------------------------------------------------------------------- Cartesian Forces: Max 0.000267517 RMS 0.000126846 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 11 out of a maximum of 58 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 --- -0.35430 0.00164 0.00712 0.00980 0.01282 Eigenvalues --- 0.01423 0.02330 0.02440 0.02678 0.03154 Eigenvalues --- 0.03324 0.03542 0.03711 0.04012 0.05434 Eigenvalues --- 0.06453 0.06537 0.07129 0.08959 0.10291 Eigenvalues --- 0.11191 0.12476 0.13682 0.15355 0.15555 Eigenvalues --- 0.16700 0.19401 0.25951 0.29716 0.34665 Eigenvalues --- 0.44138 0.57159 0.59202 0.72208 0.76244 Eigenvalues --- 0.83933 0.85862 0.88439 1.11379 1.18828 Eigenvalues --- 1.39537 1.41750 Eigenvectors required to have negative eigenvalues: Z5 Z8 Z2 Z3 X3 1 0.39239 0.39136 -0.36157 -0.36024 0.29904 X8 Y5 X2 Y2 X5 1 -0.29318 -0.24622 0.22047 0.20056 -0.17548 RFO step: Lambda0=1.388885411D-07 Lambda=-1.01198099D-05. Linear search not attempted -- option 19 set. TrRot= -0.000012 0.000278 0.000488 -0.152278 0.000084 0.152203 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.66071 0.00001 0.00000 0.00019 0.00028 0.66099 Y1 1.24579 -0.00016 0.00000 0.00179 0.00202 1.24780 Z1 0.16656 0.00003 0.00000 -0.00001 0.00044 0.16699 X2 3.20974 0.00009 0.00000 -0.00124 -0.00116 3.20858 Y2 0.73638 -0.00025 0.00000 -0.00552 -0.00549 0.73090 Z2 0.41734 0.00011 0.00000 -0.00210 -0.00187 0.41547 X3 1.38934 0.00004 0.00000 0.00198 0.00243 1.39177 Y3 5.75425 0.00017 0.00000 0.00322 0.00339 5.75764 Z3 0.41451 0.00017 0.00000 0.00070 0.00115 0.41565 X4 -0.23968 -0.00003 0.00000 0.00275 0.00303 -0.23664 Y4 3.72878 0.00008 0.00000 0.00235 0.00264 3.73143 Z4 0.16284 0.00005 0.00000 0.00363 0.00419 0.16703 X5 4.57991 0.00016 0.00000 0.00403 0.00398 4.58389 Y5 2.67890 -0.00010 0.00000 0.00143 0.00140 2.68031 Z5 -2.80591 -0.00007 0.00000 0.00458 0.00473 -2.80118 X6 6.53492 -0.00020 0.00000 0.00355 0.00352 6.53844 Y6 2.27067 0.00006 0.00000 0.01079 0.01061 2.28128 Z6 -2.22605 0.00000 0.00000 0.01085 0.01082 -2.21523 X7 3.71644 0.00005 0.00000 0.01321 0.01296 3.72940 Y7 1.27060 0.00005 0.00000 -0.00390 -0.00385 1.26675 Z7 -4.06708 0.00011 0.00000 0.00478 0.00497 -4.06211 X8 3.70096 0.00006 0.00000 -0.00515 -0.00501 3.69594 Y8 5.13976 0.00012 0.00000 -0.00161 -0.00157 5.13818 Z8 -2.79947 -0.00004 0.00000 -0.00163 -0.00139 -2.80086 X9 4.95438 -0.00013 0.00000 -0.01050 -0.01020 4.94418 Y9 6.68945 -0.00012 0.00000 0.00468 0.00461 6.69406 Z9 -2.20619 -0.00002 0.00000 -0.00835 -0.00818 -2.21437 X10 2.14438 0.00001 0.00000 -0.00907 -0.00900 2.13538 Y10 5.69138 -0.00004 0.00000 -0.01191 -0.01174 5.67964 Z10 -4.06107 0.00010 0.00000 -0.00101 -0.00063 -4.06170 X11 -2.22801 0.00018 0.00000 0.00308 0.00334 -2.22468 Y11 4.06256 -0.00004 0.00000 0.00273 0.00318 4.06573 Z11 -0.35836 -0.00001 0.00000 0.00369 0.00441 -0.35395 X12 -0.65177 0.00015 0.00000 -0.00213 -0.00219 -0.65396 Y12 -0.28714 0.00023 0.00000 0.00651 0.00684 -0.28029 Z12 -0.34823 -0.00003 0.00000 -0.00622 -0.00568 -0.35391 X13 3.08954 -0.00023 0.00000 0.00270 0.00324 3.09278 Y13 5.62737 0.00016 0.00000 0.00761 0.00763 5.63500 Z13 1.60790 -0.00019 0.00000 -0.00152 -0.00121 1.60669 X14 0.70681 0.00002 0.00000 -0.00061 -0.00005 0.70676 Y14 7.68651 -0.00017 0.00000 0.00139 0.00162 7.68813 Z14 0.07706 -0.00005 0.00000 -0.00287 -0.00234 0.07472 X15 4.43504 -0.00004 0.00000 0.00291 0.00317 4.43821 Y15 1.92838 -0.00025 0.00000 -0.01552 -0.01560 1.91278 Z15 1.60388 -0.00012 0.00000 0.00238 0.00252 1.60640 X16 3.92443 -0.00015 0.00000 -0.00824 -0.00834 3.91609 Y16 -1.18578 0.00027 0.00000 -0.00570 -0.00571 -1.19149 Z16 0.08647 -0.00005 0.00000 -0.01207 -0.01192 0.07455 Item Value Threshold Converged? Maximum Force 0.000268 0.000450 YES RMS Force 0.000127 0.000300 YES Maximum Displacement 0.015596 0.001800 NO RMS Displacement 0.006002 0.001200 NO Predicted change in Energy=-4.999258D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.349781 0.660310 0.088369 2 6 0 1.697908 0.386774 0.219857 3 6 0 0.736494 3.046813 0.219955 4 6 0 -0.125227 1.974586 0.088387 5 6 0 2.425690 1.418357 -1.482322 6 1 0 3.459993 1.207202 -1.172250 7 1 0 1.973513 0.670333 -2.149576 8 6 0 1.955809 2.719010 -1.482150 9 1 0 2.616346 3.542345 -1.171794 10 1 0 1.129997 3.005536 -2.149360 11 1 0 -1.177249 2.151493 -0.187301 12 1 0 -0.346061 -0.148323 -0.187283 13 1 0 1.636627 2.981915 0.850224 14 1 0 0.374004 4.068384 0.039541 15 1 0 2.348600 1.012201 0.850071 16 1 0 2.072308 -0.630508 0.039451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381868 0.000000 3 C 2.421211 2.828449 0.000000 4 C 1.397482 2.421209 1.381862 0.000000 5 C 2.711292 2.119256 2.898793 3.046916 0.000000 6 H 3.400246 2.390817 3.569293 3.877097 1.100234 7 H 2.764961 2.402203 3.576668 3.333807 1.099651 8 C 3.046983 2.898735 2.119280 2.711359 1.382927 9 H 3.877042 3.569012 2.390892 3.400316 2.155018 10 H 3.334105 3.576818 2.402124 2.765132 2.154739 11 H 2.152079 3.398020 2.151713 1.101840 3.898171 12 H 1.101847 2.151721 3.398039 2.152094 3.437181 13 H 2.761567 2.671306 1.100769 2.167772 2.916866 14 H 3.408510 3.916565 1.098887 2.153045 3.680778 15 H 2.167785 1.100784 2.671251 2.761551 2.368747 16 H 2.153068 1.098902 3.916590 3.408529 2.576533 6 7 8 9 10 6 H 0.000000 7 H 1.858230 0.000000 8 C 2.155034 2.154728 0.000000 9 H 2.482868 3.101249 1.100232 0.000000 10 H 3.101231 2.482881 1.099651 1.858234 0.000000 11 H 4.833821 3.996456 3.437261 4.158733 3.146815 12 H 4.158564 3.146620 3.898319 4.833855 3.996914 13 H 3.250334 3.802067 2.368748 2.315705 3.042160 14 H 4.379283 4.347116 2.576521 2.602335 2.548030 15 H 2.315815 3.042276 2.916631 3.249809 3.801968 16 H 2.602128 2.548291 3.680776 4.379018 4.347374 11 12 13 14 15 11 H 0.000000 12 H 2.445410 0.000000 13 H 3.111907 3.847840 0.000000 14 H 2.476351 4.283756 1.852522 0.000000 15 H 3.847823 3.111931 2.094441 3.727766 0.000000 16 H 4.283757 2.476372 3.727838 4.996381 1.852548 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 1.255082 0.698766 -0.286638 2 6 0 0.383690 1.414204 0.512349 3 6 0 0.383757 -1.414245 0.512260 4 6 0 1.255090 -0.698716 -0.286701 5 6 0 -1.455981 0.691462 -0.252175 6 1 0 -2.000824 1.241565 0.529520 7 1 0 -1.300592 1.241306 -1.191728 8 6 0 -1.456036 -0.691464 -0.252000 9 1 0 -2.000806 -1.241303 0.529930 10 1 0 -1.300831 -1.241575 -1.191427 11 1 0 1.843069 -1.222633 -1.057314 12 1 0 1.843095 1.222777 -1.057172 13 1 0 0.089473 -1.047308 1.507472 14 1 0 0.272268 -2.498195 0.370215 15 1 0 0.089329 1.047133 1.507506 16 1 0 0.272205 2.498186 0.370434 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3764475 3.8582752 2.4541499 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1993839642 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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=883444. SCF Done: E(RAM1) = 0.111654648276 A.U. after 11 cycles Convg = 0.7900D-08 -V/T = 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.61D-01 Max=3.94D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.79D-02 Max=2.70D-01 LinEq1: Iter= 2 NonCon= 51 RMS=5.39D-03 Max=3.77D-02 LinEq1: Iter= 3 NonCon= 51 RMS=7.61D-04 Max=8.27D-03 LinEq1: Iter= 4 NonCon= 51 RMS=1.46D-04 Max=1.65D-03 LinEq1: Iter= 5 NonCon= 51 RMS=1.97D-05 Max=9.16D-05 LinEq1: Iter= 6 NonCon= 51 RMS=2.37D-06 Max=1.07D-05 LinEq1: Iter= 7 NonCon= 51 RMS=2.17D-07 Max=1.29D-06 LinEq1: Iter= 8 NonCon= 15 RMS=2.94D-08 Max=2.12D-07 LinEq1: Iter= 9 NonCon= 0 RMS=3.35D-09 Max=1.36D-08 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 60.72 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 0.000003740 -0.000002346 0.000000792 2 6 0.000004150 -0.000002635 0.000001378 3 6 0.000000537 0.000001996 -0.000001661 4 6 0.000001560 -0.000003071 0.000000306 5 6 -0.000000851 0.000005663 -0.000000813 6 1 -0.000011108 0.000003338 -0.000002318 7 1 0.000005131 0.000007497 0.000005919 8 6 0.000002958 -0.000005903 -0.000001360 9 1 -0.000006351 -0.000007784 -0.000004088 10 1 0.000008303 -0.000003809 0.000006811 11 1 0.000000087 0.000000098 0.000000125 12 1 0.000003171 0.000004554 0.000000679 13 1 -0.000001604 0.000003079 -0.000000810 14 1 0.000000312 -0.000001778 0.000000080 15 1 -0.000004967 -0.000010544 -0.000006074 16 1 -0.000005066 0.000011645 0.000001036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011645 RMS 0.000004635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 12 out of a maximum of 58 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 0 Eigenvalues --- -0.35508 0.00161 0.00704 0.00977 0.01280 Eigenvalues --- 0.01393 0.02327 0.02439 0.02671 0.03143 Eigenvalues --- 0.03319 0.03541 0.03707 0.04010 0.05434 Eigenvalues --- 0.06451 0.06517 0.07124 0.08944 0.10271 Eigenvalues --- 0.11182 0.12472 0.13680 0.15350 0.15545 Eigenvalues --- 0.16691 0.19391 0.25937 0.29738 0.34685 Eigenvalues --- 0.44189 0.57244 0.59242 0.72311 0.76311 Eigenvalues --- 0.84046 0.85904 0.88514 1.11391 1.18746 Eigenvalues --- 1.39587 1.41821 Eigenvectors required to have negative eigenvalues: Z5 Z8 Z2 Z3 X3 1 0.39179 0.39177 -0.36076 -0.36073 0.29859 X8 Y5 X2 Y2 X5 1 -0.29273 -0.24652 0.22092 0.20130 -0.17572 RFO step: Lambda0=2.482725137D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. TrRot= -0.000003 0.000007 0.000007 -0.000001 0.000001 -0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.66099 0.00000 0.00000 -0.00002 -0.00002 0.66097 Y1 1.24780 0.00000 0.00000 0.00004 0.00004 1.24785 Z1 0.16699 0.00000 0.00000 0.00000 0.00000 0.16700 X2 3.20858 0.00000 0.00000 -0.00006 -0.00007 3.20852 Y2 0.73090 0.00000 0.00000 -0.00013 -0.00013 0.73077 Z2 0.41547 0.00000 0.00000 -0.00007 -0.00006 0.41541 X3 1.39177 0.00000 0.00000 0.00007 0.00008 1.39185 Y3 5.75764 0.00000 0.00000 0.00005 0.00005 5.75769 Z3 0.41565 0.00000 0.00000 0.00001 0.00001 0.41567 X4 -0.23664 0.00000 0.00000 0.00005 0.00005 -0.23659 Y4 3.73143 0.00000 0.00000 0.00006 0.00006 3.73149 Z4 0.16703 0.00000 0.00000 0.00009 0.00010 0.16712 X5 4.58389 0.00000 0.00000 0.00014 0.00013 4.58402 Y5 2.68031 0.00001 0.00000 0.00007 0.00007 2.68038 Z5 -2.80118 0.00000 0.00000 0.00012 0.00012 -2.80106 X6 6.53844 -0.00001 0.00000 0.00009 0.00009 6.53853 Y6 2.28128 0.00000 0.00000 0.00035 0.00034 2.28163 Z6 -2.21523 0.00000 0.00000 0.00034 0.00034 -2.21489 X7 3.72940 0.00001 0.00000 0.00045 0.00045 3.72984 Y7 1.26675 0.00001 0.00000 -0.00006 -0.00006 1.26668 Z7 -4.06211 0.00001 0.00000 0.00011 0.00011 -4.06200 X8 3.69594 0.00000 0.00000 -0.00013 -0.00012 3.69582 Y8 5.13818 -0.00001 0.00000 -0.00005 -0.00005 5.13814 Z8 -2.80086 0.00000 0.00000 -0.00008 -0.00007 -2.80093 X9 4.94418 -0.00001 0.00000 -0.00030 -0.00030 4.94388 Y9 6.69406 -0.00001 0.00000 0.00014 0.00014 6.69420 Z9 -2.21437 0.00000 0.00000 -0.00029 -0.00029 -2.21466 X10 2.13538 0.00001 0.00000 -0.00020 -0.00020 2.13519 Y10 5.67964 0.00000 0.00000 -0.00036 -0.00036 5.67928 Z10 -4.06170 0.00001 0.00000 -0.00007 -0.00007 -4.06177 X11 -2.22468 0.00000 0.00000 0.00003 0.00003 -2.22464 Y11 4.06573 0.00000 0.00000 0.00010 0.00011 4.06584 Z11 -0.35395 0.00000 0.00000 0.00017 0.00018 -0.35377 X12 -0.65396 0.00000 0.00000 -0.00010 -0.00010 -0.65406 Y12 -0.28029 0.00000 0.00000 0.00014 0.00015 -0.28014 Z12 -0.35391 0.00000 0.00000 -0.00009 -0.00008 -0.35399 X13 3.09278 0.00000 0.00000 0.00011 0.00012 3.09290 Y13 5.63500 0.00000 0.00000 0.00009 0.00010 5.63510 Z13 1.60669 0.00000 0.00000 -0.00006 -0.00006 1.60663 X14 0.70676 0.00000 0.00000 0.00004 0.00005 0.70682 Y14 7.68813 0.00000 0.00000 0.00003 0.00004 7.68817 Z14 0.07472 0.00000 0.00000 0.00000 0.00001 0.07473 X15 4.43821 0.00000 0.00000 0.00003 0.00003 4.43824 Y15 1.91278 -0.00001 0.00000 -0.00039 -0.00039 1.91239 Z15 1.60640 -0.00001 0.00000 0.00003 0.00004 1.60644 X16 3.91609 -0.00001 0.00000 -0.00023 -0.00023 3.91586 Y16 -1.19149 0.00001 0.00000 -0.00012 -0.00012 -1.19161 Z16 0.07455 0.00000 0.00000 -0.00028 -0.00028 0.07427 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000446 0.001800 YES RMS Displacement 0.000168 0.001200 YES Predicted change in Energy=-3.384249D-09 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.349781 0.660310 0.088369 2 6 0 1.697908 0.386774 0.219857 3 6 0 0.736494 3.046813 0.219955 4 6 0 -0.125227 1.974586 0.088387 5 6 0 2.425690 1.418357 -1.482322 6 1 0 3.459993 1.207202 -1.172250 7 1 0 1.973513 0.670333 -2.149576 8 6 0 1.955809 2.719010 -1.482150 9 1 0 2.616346 3.542345 -1.171794 10 1 0 1.129997 3.005536 -2.149360 11 1 0 -1.177249 2.151493 -0.187301 12 1 0 -0.346061 -0.148323 -0.187283 13 1 0 1.636627 2.981915 0.850224 14 1 0 0.374004 4.068384 0.039541 15 1 0 2.348600 1.012201 0.850071 16 1 0 2.072308 -0.630508 0.039451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381868 0.000000 3 C 2.421211 2.828449 0.000000 4 C 1.397482 2.421209 1.381862 0.000000 5 C 2.711292 2.119256 2.898793 3.046916 0.000000 6 H 3.400246 2.390817 3.569293 3.877097 1.100234 7 H 2.764961 2.402203 3.576668 3.333807 1.099651 8 C 3.046983 2.898735 2.119280 2.711359 1.382927 9 H 3.877042 3.569012 2.390892 3.400316 2.155018 10 H 3.334105 3.576818 2.402124 2.765132 2.154739 11 H 2.152079 3.398020 2.151713 1.101840 3.898171 12 H 1.101847 2.151721 3.398039 2.152094 3.437181 13 H 2.761567 2.671306 1.100769 2.167772 2.916866 14 H 3.408510 3.916565 1.098887 2.153045 3.680778 15 H 2.167785 1.100784 2.671251 2.761551 2.368747 16 H 2.153068 1.098902 3.916590 3.408529 2.576533 6 7 8 9 10 6 H 0.000000 7 H 1.858230 0.000000 8 C 2.155034 2.154728 0.000000 9 H 2.482868 3.101249 1.100232 0.000000 10 H 3.101231 2.482881 1.099651 1.858234 0.000000 11 H 4.833821 3.996456 3.437261 4.158733 3.146815 12 H 4.158564 3.146620 3.898319 4.833855 3.996914 13 H 3.250334 3.802067 2.368748 2.315705 3.042160 14 H 4.379283 4.347116 2.576521 2.602335 2.548030 15 H 2.315815 3.042276 2.916631 3.249809 3.801968 16 H 2.602128 2.548291 3.680776 4.379018 4.347374 11 12 13 14 15 11 H 0.000000 12 H 2.445410 0.000000 13 H 3.111907 3.847840 0.000000 14 H 2.476351 4.283756 1.852522 0.000000 15 H 3.847823 3.111931 2.094441 3.727766 0.000000 16 H 4.283757 2.476372 3.727838 4.996381 1.852548 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 1.255082 0.698766 -0.286638 2 6 0 0.383690 1.414204 0.512349 3 6 0 0.383757 -1.414245 0.512260 4 6 0 1.255090 -0.698716 -0.286701 5 6 0 -1.455981 0.691462 -0.252175 6 1 0 -2.000824 1.241565 0.529520 7 1 0 -1.300592 1.241306 -1.191728 8 6 0 -1.456036 -0.691464 -0.252000 9 1 0 -2.000806 -1.241303 0.529930 10 1 0 -1.300831 -1.241575 -1.191427 11 1 0 1.843069 -1.222633 -1.057314 12 1 0 1.843095 1.222777 -1.057172 13 1 0 0.089473 -1.047308 1.507472 14 1 0 0.272268 -2.498195 0.370215 15 1 0 0.089329 1.047133 1.507506 16 1 0 0.272205 2.498186 0.370434 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3764475 3.8582752 2.4541499 ********************************************************************** 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) Virtual (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 -- -1.36475 -1.17079 -1.10551 -0.89140 -0.80926 Alpha occ. eigenvalues -- -0.68408 -0.61838 -0.58399 -0.53128 -0.51040 Alpha occ. eigenvalues -- -0.49730 -0.46891 -0.45567 -0.43861 -0.42476 Alpha occ. eigenvalues -- -0.32499 -0.32394 Alpha virt. eigenvalues -- 0.02316 0.03377 0.10687 0.15321 0.15511 Alpha virt. eigenvalues -- 0.16103 0.16360 0.16855 0.16978 0.18786 Alpha virt. eigenvalues -- 0.18946 0.19150 0.20523 0.20546 0.20736 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.165124 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169142 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169143 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.165124 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.212135 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.895374 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 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 C 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 0.891997 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.212146 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.895381 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.891992 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.878537 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.878536 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.890072 0.000000 0.000000 0.000000 14 H 0.000000 0.897614 0.000000 0.000000 15 H 0.000000 0.000000 0.890072 0.000000 16 H 0.000000 0.000000 0.000000 0.897612 Mulliken atomic charges: 1 1 C -0.165124 2 C -0.169142 3 C -0.169143 4 C -0.165124 5 C -0.212135 6 H 0.104626 7 H 0.108003 8 C -0.212146 9 H 0.104619 10 H 0.108008 11 H 0.121463 12 H 0.121464 13 H 0.109928 14 H 0.102386 15 H 0.109928 16 H 0.102388 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043660 2 C 0.043174 3 C 0.043171 4 C -0.043662 5 C 0.000495 8 C 0.000482 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.168943 2 C -0.032814 3 C -0.032820 4 C -0.168942 5 C -0.129065 6 H 0.064631 7 H 0.052425 8 C -0.129085 9 H 0.064616 10 H 0.052438 11 H 0.101530 12 H 0.101534 13 H 0.044896 14 H 0.067333 15 H 0.044891 16 H 0.067336 Sum of APT charges= -0.00004 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.067410 2 C 0.079413 3 C 0.079410 4 C -0.067411 5 C -0.012010 6 H 0.000000 7 H 0.000000 8 C -0.012030 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= -0.00004 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5460 Y= 0.0001 Z= 0.1266 Tot= 0.5605 N-N= 1.421993839642D+02 E-N=-2.403666086744D+02 KE=-2.140081807308D+01 Exact polarizability: 66.764 0.000 74.362 -8.393 0.000 41.027 Approx polarizability: 55.348 0.000 63.271 -7.301 0.000 28.364 Rotating derivatives to standard orientation. Full mass-weighted force constant matrix: Low frequencies --- -956.2090 -0.0435 -0.0282 -0.0032 1.6785 3.3690 Low frequencies --- 4.2132 147.3980 246.6385 ****** 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 -- -956.2090 147.3979 246.6385 Red. masses -- 6.2263 1.9528 4.8561 Frc consts -- 3.3542 0.0250 0.1740 IR Inten -- 5.6246 0.2694 0.3399 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.09 0.04 0.00 -0.02 -0.05 0.12 0.08 0.05 2 6 0.31 0.09 0.08 0.05 0.04 -0.06 0.25 0.16 0.09 3 6 0.31 -0.09 0.08 -0.05 0.04 0.06 -0.25 0.16 -0.09 4 6 -0.03 -0.09 0.04 0.00 -0.02 0.05 -0.12 0.08 -0.05 5 6 -0.29 -0.13 -0.12 -0.06 -0.02 0.17 0.03 -0.23 -0.03 6 1 0.21 0.06 0.09 -0.02 -0.26 0.37 0.14 -0.15 -0.03 7 1 0.22 0.06 0.09 -0.21 0.23 0.29 0.20 -0.27 -0.02 8 6 -0.29 0.13 -0.12 0.06 -0.02 -0.17 -0.03 -0.23 0.03 9 1 0.21 -0.06 0.09 0.02 -0.26 -0.37 -0.14 -0.15 0.03 10 1 0.22 -0.06 0.09 0.21 0.23 -0.29 -0.19 -0.27 0.02 11 1 -0.12 0.05 -0.13 0.02 -0.08 0.11 -0.22 0.03 -0.09 12 1 -0.12 -0.05 -0.13 -0.02 -0.08 -0.11 0.22 0.03 0.09 13 1 -0.27 0.08 -0.16 -0.11 0.12 0.02 -0.07 0.14 -0.02 14 1 0.08 -0.05 0.05 -0.04 0.03 0.14 -0.25 0.15 -0.06 15 1 -0.27 -0.08 -0.16 0.11 0.12 -0.02 0.07 0.14 0.02 16 1 0.08 0.05 0.05 0.04 0.03 -0.14 0.25 0.15 0.06 4 5 6 A A A Frequencies -- 272.4151 389.7126 422.1253 Red. masses -- 2.8230 2.8259 2.0647 Frc consts -- 0.1234 0.2529 0.2168 IR Inten -- 0.4650 0.0432 2.4980 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.00 0.08 -0.10 0.00 0.06 -0.11 0.03 -0.12 2 6 -0.03 0.03 -0.16 0.01 0.24 -0.05 0.04 0.00 0.05 3 6 -0.03 -0.03 -0.16 0.01 -0.24 -0.05 -0.04 0.00 -0.05 4 6 0.17 0.00 0.08 -0.10 0.00 0.06 0.11 0.03 0.12 5 6 -0.13 0.00 0.07 0.09 0.00 0.02 0.12 -0.02 0.02 6 1 -0.03 -0.01 0.14 0.07 -0.01 0.01 0.17 0.04 0.02 7 1 -0.25 0.00 0.06 0.05 -0.01 0.00 0.20 -0.05 0.02 8 6 -0.13 0.00 0.07 0.09 0.00 0.02 -0.12 -0.02 -0.02 9 1 -0.03 0.01 0.14 0.07 0.01 0.01 -0.17 0.04 -0.02 10 1 -0.25 0.00 0.06 0.05 0.01 0.00 -0.20 -0.05 -0.02 11 1 0.38 0.02 0.23 -0.11 0.12 -0.04 0.39 0.00 0.35 12 1 0.38 -0.02 0.23 -0.11 -0.12 -0.04 -0.39 0.00 -0.35 13 1 -0.12 -0.12 -0.14 -0.01 -0.47 0.02 -0.28 -0.02 -0.12 14 1 -0.05 -0.01 -0.29 0.08 -0.21 -0.33 0.09 -0.01 -0.07 15 1 -0.12 0.12 -0.14 -0.01 0.47 0.02 0.28 -0.02 0.12 16 1 -0.05 0.01 -0.29 0.08 0.21 -0.33 -0.09 -0.01 0.07 7 8 9 A A A Frequencies -- 506.0195 629.6685 685.5257 Red. masses -- 3.5557 2.0823 1.0990 Frc consts -- 0.5364 0.4864 0.3043 IR Inten -- 0.8477 0.5526 1.2967 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.02 0.09 -0.11 -0.11 0.12 0.01 0.00 -0.02 2 6 -0.13 0.00 -0.08 -0.02 0.07 0.07 0.00 0.00 -0.01 3 6 0.13 0.00 0.08 0.02 0.07 -0.07 0.00 0.00 -0.01 4 6 -0.07 0.02 -0.09 0.11 -0.11 -0.12 0.01 0.00 -0.02 5 6 0.26 -0.04 0.11 -0.01 0.00 -0.01 -0.02 0.00 0.05 6 1 0.24 -0.03 0.11 -0.03 0.01 -0.03 -0.38 0.11 -0.29 7 1 0.24 -0.02 0.10 0.03 -0.01 0.00 0.48 -0.11 0.06 8 6 -0.26 -0.04 -0.11 0.01 0.00 0.01 -0.02 0.00 0.05 9 1 -0.24 -0.03 -0.11 0.03 0.01 0.03 -0.38 -0.11 -0.29 10 1 -0.24 -0.02 -0.10 -0.03 -0.01 0.00 0.48 0.11 0.06 11 1 -0.25 0.07 -0.25 0.24 -0.03 -0.06 0.03 0.00 0.00 12 1 0.25 0.07 0.25 -0.24 -0.03 0.06 0.03 0.00 0.00 13 1 0.02 0.18 -0.02 0.08 0.48 -0.19 -0.01 -0.03 -0.01 14 1 0.15 -0.01 0.24 -0.13 0.05 0.31 0.00 0.00 -0.05 15 1 -0.02 0.18 0.02 -0.08 0.48 0.19 -0.01 0.03 -0.01 16 1 -0.15 -0.01 -0.24 0.13 0.05 -0.31 0.00 0.00 -0.05 10 11 12 A A A Frequencies -- 729.5292 816.7905 876.3888 Red. masses -- 1.1437 1.2525 1.0229 Frc consts -- 0.3586 0.4923 0.4629 IR Inten -- 20.2771 0.3663 0.3665 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.04 -0.07 -0.02 -0.02 0.01 0.00 0.00 2 6 0.00 -0.03 0.02 -0.02 0.04 -0.03 0.00 0.00 0.00 3 6 0.00 0.03 0.02 0.02 0.04 0.03 0.00 0.00 0.00 4 6 0.05 0.00 0.04 0.07 -0.02 0.02 0.01 0.00 0.00 5 6 -0.02 0.00 -0.02 0.04 -0.01 0.02 0.01 0.00 -0.02 6 1 0.00 0.02 -0.02 0.04 -0.03 0.04 -0.23 -0.42 0.13 7 1 0.01 -0.01 -0.02 0.04 0.02 0.03 0.09 0.42 0.26 8 6 -0.02 0.00 -0.02 -0.04 -0.01 -0.02 0.01 0.00 -0.02 9 1 0.00 -0.02 -0.02 -0.04 -0.03 -0.04 -0.23 0.42 0.13 10 1 0.01 0.01 -0.02 -0.04 0.02 -0.04 0.09 -0.42 0.26 11 1 -0.31 0.03 -0.26 -0.04 -0.01 -0.07 -0.03 0.00 -0.03 12 1 -0.31 -0.03 -0.26 0.04 -0.01 0.07 -0.03 0.00 -0.03 13 1 0.25 -0.14 0.15 0.36 -0.12 0.18 -0.04 -0.01 -0.01 14 1 -0.35 0.11 -0.30 -0.44 0.13 -0.30 -0.01 0.00 -0.02 15 1 0.25 0.14 0.15 -0.36 -0.12 -0.18 -0.04 0.01 -0.01 16 1 -0.35 -0.11 -0.30 0.44 0.13 0.30 -0.01 0.00 -0.02 13 14 15 A A A Frequencies -- 916.2129 923.2504 938.5110 Red. masses -- 1.2152 1.1521 1.0718 Frc consts -- 0.6010 0.5786 0.5562 IR Inten -- 2.2534 29.2436 0.9497 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.02 -0.05 0.01 -0.05 0.01 0.00 -0.01 2 6 -0.03 -0.01 -0.04 0.02 0.01 0.03 0.00 0.00 -0.01 3 6 -0.03 0.01 -0.04 0.02 -0.01 0.03 0.00 0.00 0.01 4 6 -0.01 -0.03 0.02 -0.05 -0.01 -0.05 -0.01 0.00 0.01 5 6 0.05 -0.04 0.03 0.00 -0.01 -0.01 -0.02 0.00 0.05 6 1 0.29 0.05 0.13 0.08 -0.01 0.05 -0.42 -0.03 -0.22 7 1 0.27 0.00 0.09 0.09 0.04 0.03 0.49 0.04 0.14 8 6 0.05 0.04 0.03 0.00 0.01 -0.01 0.02 0.00 -0.05 9 1 0.28 -0.05 0.13 0.08 0.01 0.05 0.42 -0.03 0.22 10 1 0.27 0.00 0.09 0.09 -0.04 0.03 -0.49 0.04 -0.14 11 1 -0.08 0.02 -0.06 0.38 -0.05 0.32 -0.01 -0.02 0.03 12 1 -0.08 -0.02 -0.06 0.38 0.05 0.32 0.01 -0.02 -0.03 13 1 -0.34 0.20 -0.20 0.25 -0.01 0.09 0.06 0.00 0.02 14 1 -0.32 0.05 -0.02 -0.37 0.05 -0.13 0.01 -0.01 0.03 15 1 -0.34 -0.20 -0.20 0.25 0.01 0.09 -0.06 0.00 -0.02 16 1 -0.32 -0.05 -0.02 -0.37 -0.05 -0.13 -0.01 -0.01 -0.03 16 17 18 A A A Frequencies -- 984.3669 992.5526 1046.4175 Red. masses -- 1.4585 1.2843 1.0831 Frc consts -- 0.8327 0.7455 0.6988 IR Inten -- 4.6399 2.4769 1.3738 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.02 0.08 -0.03 -0.03 -0.02 -0.01 0.00 0.00 2 6 -0.02 -0.01 -0.02 0.01 -0.09 0.04 0.03 0.00 0.01 3 6 0.02 -0.01 0.02 0.01 0.09 0.04 -0.03 0.00 -0.01 4 6 -0.11 0.02 -0.08 -0.03 0.03 -0.02 0.01 0.00 0.00 5 6 0.01 0.00 0.00 0.00 -0.01 0.00 -0.04 0.00 -0.03 6 1 -0.01 -0.02 0.00 0.12 0.03 0.06 0.32 0.07 0.17 7 1 -0.04 0.00 0.00 0.07 0.01 0.03 0.26 0.12 0.11 8 6 -0.01 0.00 0.00 0.00 0.01 0.00 0.04 0.00 0.03 9 1 0.01 -0.02 0.00 0.12 -0.03 0.06 -0.32 0.07 -0.17 10 1 0.04 0.00 0.00 0.07 -0.01 0.03 -0.26 0.12 -0.11 11 1 0.49 -0.05 0.42 0.02 -0.13 0.12 0.04 0.02 0.01 12 1 -0.49 -0.05 -0.42 0.02 0.13 0.12 -0.04 0.02 -0.01 13 1 0.17 -0.02 0.07 -0.29 -0.29 0.06 0.36 -0.10 0.15 14 1 -0.15 0.02 -0.06 0.26 0.11 -0.42 0.27 -0.06 0.16 15 1 -0.17 -0.02 -0.07 -0.29 0.29 0.06 -0.36 -0.10 -0.15 16 1 0.15 0.02 0.06 0.26 -0.11 -0.42 -0.27 -0.06 -0.16 19 20 21 A A A Frequencies -- 1088.5296 1100.6551 1101.1395 Red. masses -- 1.5751 1.2071 1.3598 Frc consts -- 1.0996 0.8616 0.9714 IR Inten -- 0.1023 35.2290 0.0729 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 -0.08 0.00 0.01 -0.02 -0.02 -0.04 0.02 2 6 0.04 -0.09 0.05 0.06 0.02 0.04 0.06 0.06 0.02 3 6 -0.04 -0.09 -0.05 0.06 -0.02 0.04 -0.05 0.06 -0.02 4 6 -0.01 0.06 0.08 0.00 -0.01 -0.02 0.02 -0.04 -0.02 5 6 0.04 0.01 0.01 0.04 0.00 0.02 0.08 0.01 0.02 6 1 -0.12 -0.04 -0.06 -0.30 -0.09 -0.15 -0.28 -0.10 -0.14 7 1 -0.20 -0.01 -0.04 -0.34 -0.11 -0.11 -0.31 -0.04 -0.08 8 6 -0.04 0.01 -0.01 0.05 0.00 0.02 -0.08 0.01 -0.02 9 1 0.12 -0.04 0.06 -0.32 0.09 -0.16 0.27 -0.10 0.13 10 1 0.20 -0.01 0.04 -0.36 0.11 -0.11 0.29 -0.04 0.07 11 1 -0.01 0.21 -0.02 0.01 -0.04 0.01 0.00 -0.14 0.04 12 1 0.01 0.21 0.02 0.01 0.05 0.01 0.00 -0.14 -0.04 13 1 0.37 0.22 -0.02 -0.34 0.06 -0.11 0.23 -0.18 0.14 14 1 -0.21 -0.11 0.36 -0.28 0.04 -0.12 0.37 0.00 -0.02 15 1 -0.37 0.22 0.02 -0.33 -0.05 -0.10 -0.25 -0.19 -0.15 16 1 0.21 -0.11 -0.36 -0.25 -0.04 -0.12 -0.39 0.00 0.01 22 23 24 A A A Frequencies -- 1170.6686 1208.3177 1268.0163 Red. masses -- 1.4780 1.1966 1.1693 Frc consts -- 1.1934 1.0294 1.1077 IR Inten -- 0.0806 0.2402 0.4086 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.05 -0.05 0.03 -0.01 -0.04 0.02 2 6 0.01 0.00 0.00 0.02 -0.05 -0.01 0.05 0.00 -0.06 3 6 -0.01 0.00 0.00 0.02 0.05 -0.01 -0.05 0.00 0.06 4 6 0.00 0.00 0.00 -0.05 0.05 0.03 0.01 -0.04 -0.02 5 6 -0.05 0.00 0.14 0.01 0.00 0.00 0.01 0.00 0.00 6 1 0.13 0.47 -0.10 -0.04 -0.01 -0.02 -0.05 -0.02 -0.02 7 1 -0.03 -0.45 -0.15 -0.03 -0.01 -0.01 -0.01 0.00 0.00 8 6 0.05 0.00 -0.14 0.01 0.00 0.00 -0.01 0.00 0.00 9 1 -0.13 0.47 0.10 -0.04 0.01 -0.02 0.05 -0.02 0.02 10 1 0.03 -0.45 0.15 -0.03 0.01 -0.01 0.01 0.00 0.00 11 1 0.01 0.00 0.00 0.22 0.62 -0.16 0.26 0.56 -0.22 12 1 -0.01 0.00 0.00 0.22 -0.62 -0.16 -0.26 0.56 0.22 13 1 0.07 -0.03 0.03 0.01 0.10 -0.03 -0.12 -0.18 0.10 14 1 0.01 0.00 0.02 0.04 0.06 -0.11 0.00 -0.01 0.05 15 1 -0.07 -0.03 -0.03 0.01 -0.10 -0.03 0.12 -0.18 -0.10 16 1 -0.01 0.00 -0.02 0.04 -0.06 -0.11 0.00 -0.01 -0.05 25 26 27 A A A Frequencies -- 1353.7028 1370.8909 1393.0894 Red. masses -- 1.1965 1.2492 1.1026 Frc consts -- 1.2918 1.3832 1.2608 IR Inten -- 0.0218 0.4082 0.7276 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.02 -0.04 -0.05 -0.05 0.05 -0.03 0.03 0.03 2 6 -0.02 0.02 0.04 0.04 0.00 -0.04 -0.02 0.02 0.03 3 6 -0.02 -0.02 0.04 0.04 0.00 -0.04 0.02 0.02 -0.03 4 6 0.04 -0.02 -0.04 -0.05 0.05 0.05 0.03 0.03 -0.03 5 6 -0.01 0.06 0.00 0.01 0.02 0.01 0.00 0.03 0.00 6 1 0.08 0.39 -0.16 -0.02 0.25 -0.17 -0.02 -0.17 0.12 7 1 -0.07 0.39 0.17 -0.11 0.26 0.12 0.07 -0.16 -0.09 8 6 -0.01 -0.06 0.00 0.01 -0.02 0.01 0.00 0.03 0.00 9 1 0.08 -0.39 -0.16 -0.02 -0.25 -0.17 0.02 -0.17 -0.12 10 1 -0.07 -0.39 0.17 -0.11 -0.26 0.12 -0.07 -0.16 0.09 11 1 0.09 0.13 -0.10 -0.14 -0.18 0.13 -0.03 -0.13 0.03 12 1 0.09 -0.13 -0.10 -0.14 0.18 0.13 0.03 -0.13 -0.03 13 1 -0.16 -0.19 0.06 0.15 0.36 -0.14 -0.13 -0.40 0.10 14 1 -0.10 -0.03 0.11 0.08 0.04 -0.22 -0.22 -0.03 0.40 15 1 -0.16 0.19 0.06 0.15 -0.36 -0.14 0.13 -0.40 -0.10 16 1 -0.10 0.03 0.11 0.08 -0.04 -0.22 0.22 -0.03 -0.40 28 29 30 A A A Frequencies -- 1395.6262 1484.1185 1540.5847 Red. masses -- 1.1157 1.8379 3.7954 Frc consts -- 1.2803 2.3851 5.3073 IR Inten -- 0.2967 0.9727 3.6783 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.02 0.06 0.07 -0.05 0.01 -0.20 -0.01 2 6 -0.01 0.01 0.01 -0.08 0.08 0.11 0.06 0.04 0.01 3 6 0.01 0.01 -0.01 -0.08 -0.08 0.11 0.06 -0.04 0.01 4 6 0.01 0.01 -0.02 0.06 -0.07 -0.05 0.01 0.20 -0.01 5 6 0.01 -0.06 0.00 -0.02 0.05 -0.01 -0.06 0.28 -0.02 6 1 0.03 0.36 -0.27 0.05 -0.04 0.10 0.08 -0.11 0.33 7 1 -0.16 0.37 0.22 0.08 -0.04 -0.04 0.28 -0.12 -0.18 8 6 -0.01 -0.06 0.00 -0.02 -0.05 -0.01 -0.06 -0.28 -0.02 9 1 -0.03 0.36 0.27 0.05 0.04 0.10 0.08 0.11 0.33 10 1 0.16 0.37 -0.22 0.08 0.04 -0.04 0.28 0.12 -0.18 11 1 -0.02 -0.06 0.02 0.09 0.07 -0.12 -0.12 -0.05 0.06 12 1 0.02 -0.06 -0.02 0.09 -0.07 -0.12 -0.12 0.05 0.06 13 1 -0.08 -0.17 0.04 0.03 0.42 -0.07 -0.19 0.02 -0.08 14 1 -0.10 -0.01 0.17 0.20 -0.03 -0.43 -0.21 0.00 0.09 15 1 0.08 -0.17 -0.04 0.03 -0.42 -0.07 -0.19 -0.02 -0.08 16 1 0.10 -0.01 -0.17 0.20 0.03 -0.43 -0.21 0.00 0.09 31 32 33 A A A Frequencies -- 1689.7093 1720.4043 3144.5573 Red. masses -- 6.6521 8.8670 1.0978 Frc consts -- 11.1900 15.4628 6.3960 IR Inten -- 3.8898 0.0622 0.0031 Atom AN X Y Z X Y Z X Y Z 1 6 -0.23 0.21 0.22 -0.13 0.43 0.12 0.00 0.00 0.00 2 6 0.20 -0.19 -0.20 0.09 -0.15 -0.12 0.00 -0.01 0.01 3 6 -0.19 -0.19 0.20 0.09 0.15 -0.12 0.00 -0.01 -0.01 4 6 0.23 0.21 -0.22 -0.13 -0.43 0.12 0.00 0.00 0.00 5 6 0.01 0.01 0.01 0.02 0.31 0.01 0.02 0.00 -0.06 6 1 -0.05 -0.02 -0.02 -0.13 -0.03 0.14 -0.25 0.26 0.34 7 1 -0.01 -0.01 -0.01 0.03 -0.03 -0.18 -0.06 -0.24 0.38 8 6 -0.01 0.01 -0.01 0.02 -0.31 0.01 -0.02 0.00 0.06 9 1 0.05 -0.02 0.02 -0.13 0.03 0.14 0.25 0.26 -0.34 10 1 0.01 -0.01 0.01 0.03 0.03 -0.18 0.06 -0.24 -0.38 11 1 -0.05 -0.36 -0.01 0.07 0.00 0.01 0.05 -0.04 -0.06 12 1 0.05 -0.36 0.01 0.07 0.00 0.01 -0.05 -0.04 0.06 13 1 -0.06 0.21 0.09 0.12 -0.18 0.01 -0.05 0.06 0.16 14 1 0.04 -0.16 -0.16 0.08 0.10 -0.03 0.01 0.08 0.01 15 1 0.06 0.21 -0.09 0.12 0.18 0.01 0.05 0.06 -0.17 16 1 -0.04 -0.16 0.16 0.08 -0.10 -0.03 -0.01 0.09 -0.01 34 35 36 A A A Frequencies -- 3149.1200 3150.5968 3174.0929 Red. masses -- 1.0938 1.0914 1.1086 Frc consts -- 6.3909 6.3832 6.5807 IR Inten -- 3.0244 0.7771 7.6731 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.01 0.01 0.01 -0.02 0.00 0.00 0.00 2 6 0.01 0.04 -0.04 -0.01 -0.03 0.04 0.00 0.00 0.00 3 6 0.01 -0.04 -0.04 0.01 -0.04 -0.04 0.00 0.00 0.00 4 6 -0.01 0.01 0.01 -0.01 0.01 0.02 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.01 0.00 0.02 -0.03 0.01 0.06 6 1 0.02 -0.02 -0.03 0.08 -0.09 -0.11 0.28 -0.30 -0.40 7 1 0.00 0.01 -0.02 0.02 0.08 -0.12 0.05 0.22 -0.33 8 6 0.00 0.00 0.01 0.01 0.00 -0.02 -0.03 -0.01 0.06 9 1 0.03 0.03 -0.04 -0.08 -0.08 0.11 0.28 0.30 -0.40 10 1 0.00 -0.02 -0.03 -0.02 0.08 0.12 0.05 -0.22 -0.33 11 1 0.13 -0.12 -0.17 0.19 -0.17 -0.25 -0.03 0.03 0.04 12 1 0.14 0.13 -0.19 -0.18 -0.16 0.23 -0.03 -0.03 0.04 13 1 -0.15 0.17 0.51 -0.14 0.16 0.47 0.00 0.00 -0.01 14 1 0.04 0.30 0.02 0.04 0.29 0.02 -0.01 -0.05 -0.01 15 1 -0.16 -0.18 0.54 0.13 0.15 -0.44 0.00 0.00 -0.01 16 1 0.04 -0.31 0.02 -0.03 0.27 -0.02 -0.01 0.05 -0.01 37 38 39 A A A Frequencies -- 3174.5682 3183.4384 3187.1163 Red. masses -- 1.0850 1.0858 1.0507 Frc consts -- 6.4426 6.4830 6.2882 IR Inten -- 12.3882 42.2423 18.2348 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.03 -0.03 -0.02 0.04 0.00 0.00 0.00 2 6 -0.01 -0.02 0.02 0.00 -0.02 0.02 0.00 0.00 -0.01 3 6 0.01 -0.02 -0.02 0.00 0.02 0.02 0.00 0.00 -0.01 4 6 0.03 -0.02 -0.03 -0.03 0.02 0.04 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.04 -0.02 6 1 0.00 0.00 0.00 0.05 -0.05 -0.07 0.19 -0.18 -0.29 7 1 0.00 0.01 -0.02 -0.01 -0.02 0.05 -0.09 -0.28 0.49 8 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.04 -0.02 9 1 0.00 0.00 0.00 0.05 0.05 -0.07 0.19 0.18 -0.29 10 1 0.00 0.01 0.02 -0.01 0.02 0.05 -0.09 0.28 0.49 11 1 -0.33 0.29 0.42 0.35 -0.31 -0.45 -0.05 0.04 0.06 12 1 0.33 0.29 -0.43 0.35 0.31 -0.45 -0.05 -0.04 0.06 13 1 -0.08 0.08 0.25 0.07 -0.07 -0.22 -0.02 0.03 0.06 14 1 0.03 0.21 0.02 -0.01 -0.09 0.00 -0.01 -0.07 -0.01 15 1 0.08 0.08 -0.25 0.07 0.07 -0.22 -0.02 -0.03 0.07 16 1 -0.03 0.21 -0.02 -0.01 0.09 0.00 -0.01 0.07 -0.01 40 41 42 A A A Frequencies -- 3195.8128 3197.7910 3198.4639 Red. masses -- 1.0517 1.0549 1.0505 Frc consts -- 6.3286 6.3558 6.3319 IR Inten -- 2.0312 4.4757 40.7905 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 0.03 0.02 -0.01 0.04 0.02 -0.01 0.02 0.01 3 6 0.01 0.03 -0.02 -0.01 -0.04 0.02 0.01 0.03 -0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 -0.03 0.01 0.00 0.01 0.00 -0.01 0.03 0.00 6 1 -0.14 0.14 0.21 0.05 -0.05 -0.08 0.18 -0.18 -0.27 7 1 0.05 0.17 -0.29 -0.01 -0.04 0.08 -0.06 -0.19 0.34 8 6 -0.01 -0.03 -0.01 0.00 0.00 0.00 0.01 0.03 0.00 9 1 0.14 0.14 -0.22 0.03 0.03 -0.04 -0.18 -0.18 0.27 10 1 -0.05 0.17 0.29 0.00 0.01 0.03 0.06 -0.19 -0.34 11 1 -0.01 0.01 0.02 -0.02 0.02 0.03 -0.02 0.02 0.03 12 1 0.01 0.01 -0.02 -0.02 -0.02 0.03 0.02 0.02 -0.03 13 1 -0.07 0.10 0.24 0.08 -0.12 -0.28 -0.07 0.10 0.23 14 1 -0.05 -0.44 -0.06 0.06 0.60 0.08 -0.04 -0.40 -0.06 15 1 0.08 0.11 -0.26 0.09 0.13 -0.30 0.06 0.08 -0.20 16 1 0.05 -0.47 0.07 0.07 -0.61 0.09 0.04 -0.34 0.05 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 412.37584 467.75855 735.38345 X 0.99964 0.00000 -0.02693 Y 0.00000 1.00000 0.00000 Z 0.02693 0.00000 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21004 0.18517 0.11778 Rotational constants (GHZ): 4.37645 3.85828 2.45415 1 imaginary frequencies ignored. Zero-point vibrational energy 371826.5 (Joules/Mol) 88.86866 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 212.07 354.86 391.94 560.71 607.34 (Kelvin) 728.05 905.95 986.32 1049.63 1175.18 1260.93 1318.22 1328.35 1350.31 1416.28 1428.06 1505.56 1566.15 1583.60 1584.29 1684.33 1738.50 1824.39 1947.67 1972.40 2004.34 2007.99 2135.31 2216.55 2431.11 2475.27 4524.31 4530.88 4533.00 4566.81 4567.49 4580.25 4585.54 4598.06 4600.90 4601.87 Zero-point correction= 0.141621 (Hartree/Particle) Thermal correction to Energy= 0.147798 Thermal correction to Enthalpy= 0.148742 Thermal correction to Gibbs Free Energy= 0.112362 Sum of electronic and zero-point Energies= 0.253276 Sum of electronic and thermal Energies= 0.259452 Sum of electronic and thermal Enthalpies= 0.260397 Sum of electronic and thermal Free Energies= 0.224017 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.744 23.884 76.568 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.453 Vibrational 90.967 17.923 10.986 Vibration 1 0.617 1.906 2.706 Vibration 2 0.661 1.768 1.754 Vibration 3 0.675 1.724 1.581 Vibration 4 0.758 1.492 1.001 Vibration 5 0.784 1.422 0.885 Vibration 6 0.861 1.237 0.643 Q Log10(Q) Ln(Q) Total Bot 0.207600D-51 -51.682773 -119.003984 Total V=0 0.287297D+14 13.458330 30.988951 Vib (Bot) 0.526828D-64 -64.278332 -148.006328 Vib (Bot) 1 0.137668D+01 0.138833 0.319676 Vib (Bot) 2 0.792580D+00 -0.100957 -0.232462 Vib (Bot) 3 0.708561D+00 -0.149623 -0.344519 Vib (Bot) 4 0.460770D+00 -0.336515 -0.774855 Vib (Bot) 5 0.415289D+00 -0.381650 -0.878781 Vib (Bot) 6 0.323057D+00 -0.490721 -1.129927 Vib (V=0) 0.729075D+01 0.862772 1.986606 Vib (V=0) 1 0.196467D+01 0.293289 0.675323 Vib (V=0) 2 0.143711D+01 0.157491 0.362637 Vib (V=0) 3 0.136721D+01 0.135836 0.312775 Vib (V=0) 4 0.117993D+01 0.071857 0.165458 Vib (V=0) 5 0.114997D+01 0.060688 0.139738 Vib (V=0) 6 0.109529D+01 0.039528 0.091016 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134822D+06 5.129761 11.811711 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003740 -0.000002346 0.000000792 2 6 0.000004150 -0.000002635 0.000001378 3 6 0.000000537 0.000001996 -0.000001661 4 6 0.000001560 -0.000003071 0.000000306 5 6 -0.000000851 0.000005663 -0.000000813 6 1 -0.000011108 0.000003338 -0.000002318 7 1 0.000005131 0.000007497 0.000005919 8 6 0.000002958 -0.000005903 -0.000001360 9 1 -0.000006351 -0.000007784 -0.000004088 10 1 0.000008303 -0.000003809 0.000006811 11 1 0.000000087 0.000000098 0.000000125 12 1 0.000003171 0.000004554 0.000000679 13 1 -0.000001604 0.000003079 -0.000000810 14 1 0.000000312 -0.000001778 0.000000080 15 1 -0.000004967 -0.000010544 -0.000006074 16 1 -0.000005066 0.000011645 0.000001036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011645 RMS 0.000004635 1|1|UNPC-CHWS-132|Freq|RAM1|ZDO|C6H10|CK1510|15-Mar-2013|0||# opt=(cal call,ts,noeigentest,cartesian) freq am1 geom=connectivity||Title Card Required||0,1|C,0.3497807744,0.6603098126,0.0883690167|C,1.6979081304, 0.3867743941,0.2198571929|C,0.7364935721,3.0468133031,0.2199547849|C,- 0.1252266885,1.9745862381,0.0883874356|C,2.4256900602,1.418356924,-1.4 82322297|H,3.4599929327,1.2072023587,-1.1722495759|H,1.9735131166,0.67 03327194,-2.149576379|C,1.9558093219,2.7190102203,-1.4821499631|H,2.61 63463713,3.542345047,-1.1717939841|H,1.1299968798,3.0055363523,-2.1493 597508|H,-1.1772493583,2.1514934377,-0.1873014507|H,-0.3460608881,-0.1 483234878,-0.1872834896|H,1.6366272897,2.9819154582,0.8502243329|H,0.3 740038905,4.0683835893,0.0395413075|H,2.3485996549,1.0122005103,0.8500 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EINSTEIN Job cpu time: 0 days 0 hours 0 minutes 57.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 15 15:09:24 2013. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=1,135=40/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: H:\3rdyearlab\mod_3\diels\ts_opt_ckaye.chk ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 No Z-Matrix found in file; cartesian coordinates used. C 0.349780774389 0.660309812580 0.088369016701 C 1.697908130411 0.386774394058 0.219857192942 C 0.736493572069 3.046813303056 0.219954784922 C -0.125226688458 1.974586238051 0.088387435573 C 2.425690060227 1.418356924008 -1.482322296988 H 3.459992932662 1.207202358706 -1.172249575899 H 1.973513116622 0.670332719416 -2.149576378965 C 1.955809321863 2.719010220258 -1.482149963107 H 2.616346371256 3.542345046980 -1.171793984072 H 1.129996879783 3.005536352277 -2.149359750838 H -1.177249358264 2.151493437729 -0.187301450693 H -0.346060888142 -0.148323487846 -0.187283489562 H 1.636627289711 2.981915458244 0.850224332929 H 0.374003890469 4.068383589289 0.039541307520 H 2.348599654929 1.012200510295 0.850070631054 H 2.072307969850 -0.630508167211 0.039451076355 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.349781 0.660310 0.088369 2 6 0 1.697908 0.386774 0.219857 3 6 0 0.736494 3.046813 0.219955 4 6 0 -0.125227 1.974586 0.088387 5 6 0 2.425690 1.418357 -1.482322 6 1 0 3.459993 1.207202 -1.172250 7 1 0 1.973513 0.670333 -2.149576 8 6 0 1.955809 2.719010 -1.482150 9 1 0 2.616346 3.542345 -1.171794 10 1 0 1.129997 3.005536 -2.149360 11 1 0 -1.177249 2.151493 -0.187301 12 1 0 -0.346061 -0.148323 -0.187283 13 1 0 1.636627 2.981915 0.850224 14 1 0 0.374004 4.068384 0.039541 15 1 0 2.348600 1.012201 0.850071 16 1 0 2.072308 -0.630508 0.039451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381868 0.000000 3 C 2.421211 2.828449 0.000000 4 C 1.397482 2.421209 1.381862 0.000000 5 C 2.711292 2.119256 2.898793 3.046916 0.000000 6 H 3.400246 2.390817 3.569293 3.877097 1.100234 7 H 2.764961 2.402203 3.576668 3.333807 1.099651 8 C 3.046983 2.898735 2.119280 2.711359 1.382927 9 H 3.877042 3.569012 2.390892 3.400316 2.155018 10 H 3.334105 3.576818 2.402124 2.765132 2.154739 11 H 2.152079 3.398020 2.151713 1.101840 3.898171 12 H 1.101847 2.151721 3.398039 2.152094 3.437181 13 H 2.761567 2.671306 1.100769 2.167772 2.916866 14 H 3.408510 3.916565 1.098887 2.153045 3.680778 15 H 2.167785 1.100784 2.671251 2.761551 2.368747 16 H 2.153068 1.098902 3.916590 3.408529 2.576533 6 7 8 9 10 6 H 0.000000 7 H 1.858230 0.000000 8 C 2.155034 2.154728 0.000000 9 H 2.482868 3.101249 1.100232 0.000000 10 H 3.101231 2.482881 1.099651 1.858234 0.000000 11 H 4.833821 3.996456 3.437261 4.158733 3.146815 12 H 4.158564 3.146620 3.898319 4.833855 3.996914 13 H 3.250334 3.802067 2.368748 2.315705 3.042160 14 H 4.379283 4.347116 2.576521 2.602335 2.548030 15 H 2.315815 3.042276 2.916631 3.249809 3.801968 16 H 2.602128 2.548291 3.680776 4.379018 4.347374 11 12 13 14 15 11 H 0.000000 12 H 2.445410 0.000000 13 H 3.111907 3.847840 0.000000 14 H 2.476351 4.283756 1.852522 0.000000 15 H 3.847823 3.111931 2.094441 3.727766 0.000000 16 H 4.283757 2.476372 3.727838 4.996381 1.852548 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 1.255082 0.698766 -0.286638 2 6 0 0.383690 1.414204 0.512349 3 6 0 0.383757 -1.414245 0.512260 4 6 0 1.255090 -0.698716 -0.286701 5 6 0 -1.455981 0.691462 -0.252175 6 1 0 -2.000824 1.241565 0.529520 7 1 0 -1.300592 1.241306 -1.191728 8 6 0 -1.456036 -0.691464 -0.252000 9 1 0 -2.000806 -1.241303 0.529930 10 1 0 -1.300831 -1.241575 -1.191427 11 1 0 1.843069 -1.222633 -1.057314 12 1 0 1.843095 1.222777 -1.057172 13 1 0 0.089473 -1.047308 1.507472 14 1 0 0.272268 -2.498195 0.370215 15 1 0 0.089329 1.047133 1.507506 16 1 0 0.272205 2.498186 0.370434 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3764475 3.8582752 2.4541499 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1993839642 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the checkpoint file: H:\3rdyearlab\mod_3\diels\ts_opt_ckaye.chk 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) Virtual (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=883444. SCF Done: E(RAM1) = 0.111654648276 A.U. after 2 cycles Convg = 0.1318D-08 -V/T = 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.61D-01 Max=3.94D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.79D-02 Max=2.70D-01 LinEq1: Iter= 2 NonCon= 51 RMS=5.39D-03 Max=3.77D-02 LinEq1: Iter= 3 NonCon= 51 RMS=7.61D-04 Max=8.27D-03 LinEq1: Iter= 4 NonCon= 51 RMS=1.46D-04 Max=1.65D-03 LinEq1: Iter= 5 NonCon= 51 RMS=1.97D-05 Max=9.16D-05 LinEq1: Iter= 6 NonCon= 51 RMS=2.37D-06 Max=1.07D-05 LinEq1: Iter= 7 NonCon= 51 RMS=2.17D-07 Max=1.29D-06 LinEq1: Iter= 8 NonCon= 15 RMS=2.94D-08 Max=2.12D-07 LinEq1: Iter= 9 NonCon= 0 RMS=3.35D-09 Max=1.36D-08 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 60.72 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) Virtual (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 -- -1.36475 -1.17079 -1.10551 -0.89140 -0.80926 Alpha occ. eigenvalues -- -0.68408 -0.61838 -0.58399 -0.53128 -0.51040 Alpha occ. eigenvalues -- -0.49730 -0.46891 -0.45567 -0.43861 -0.42476 Alpha occ. eigenvalues -- -0.32499 -0.32394 Alpha virt. eigenvalues -- 0.02316 0.03377 0.10687 0.15321 0.15511 Alpha virt. eigenvalues -- 0.16103 0.16360 0.16855 0.16978 0.18786 Alpha virt. eigenvalues -- 0.18946 0.19150 0.20523 0.20546 0.20736 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.165124 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169142 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169143 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.165124 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.212135 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.895374 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 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 C 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 0.891997 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.212146 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.895381 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.891992 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.878537 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.878536 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.890072 0.000000 0.000000 0.000000 14 H 0.000000 0.897614 0.000000 0.000000 15 H 0.000000 0.000000 0.890072 0.000000 16 H 0.000000 0.000000 0.000000 0.897612 Mulliken atomic charges: 1 1 C -0.165124 2 C -0.169142 3 C -0.169143 4 C -0.165124 5 C -0.212135 6 H 0.104626 7 H 0.108003 8 C -0.212146 9 H 0.104619 10 H 0.108008 11 H 0.121463 12 H 0.121464 13 H 0.109928 14 H 0.102386 15 H 0.109928 16 H 0.102388 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043660 2 C 0.043174 3 C 0.043171 4 C -0.043662 5 C 0.000495 8 C 0.000482 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.168943 2 C -0.032814 3 C -0.032820 4 C -0.168942 5 C -0.129065 6 H 0.064631 7 H 0.052425 8 C -0.129085 9 H 0.064616 10 H 0.052438 11 H 0.101530 12 H 0.101534 13 H 0.044896 14 H 0.067333 15 H 0.044891 16 H 0.067336 Sum of APT charges= -0.00004 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.067410 2 C 0.079413 3 C 0.079410 4 C -0.067411 5 C -0.012010 6 H 0.000000 7 H 0.000000 8 C -0.012030 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= -0.00004 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5460 Y= 0.0001 Z= 0.1266 Tot= 0.5605 N-N= 1.421993839642D+02 E-N=-2.403666086737D+02 KE=-2.140081807338D+01 Exact polarizability: 66.764 0.000 74.362 -8.393 0.000 41.027 Approx polarizability: 55.348 0.000 63.271 -7.301 0.000 28.364 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -956.2090 -0.0435 -0.0282 -0.0032 1.6786 3.3691 Low frequencies --- 4.2132 147.3980 246.6385 ****** 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 -- -956.2090 147.3979 246.6385 Red. masses -- 6.2263 1.9528 4.8561 Frc consts -- 3.3542 0.0250 0.1740 IR Inten -- 5.6246 0.2694 0.3399 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.09 0.04 0.00 -0.02 -0.05 0.12 0.08 0.05 2 6 0.31 0.09 0.08 0.05 0.04 -0.06 0.25 0.16 0.09 3 6 0.31 -0.09 0.08 -0.05 0.04 0.06 -0.25 0.16 -0.09 4 6 -0.03 -0.09 0.04 0.00 -0.02 0.05 -0.12 0.08 -0.05 5 6 -0.29 -0.13 -0.12 -0.06 -0.02 0.17 0.03 -0.23 -0.03 6 1 0.21 0.06 0.09 -0.02 -0.26 0.37 0.14 -0.15 -0.03 7 1 0.22 0.06 0.09 -0.21 0.23 0.29 0.20 -0.27 -0.02 8 6 -0.29 0.13 -0.12 0.06 -0.02 -0.17 -0.03 -0.23 0.03 9 1 0.21 -0.06 0.09 0.02 -0.26 -0.37 -0.14 -0.15 0.03 10 1 0.22 -0.06 0.09 0.21 0.23 -0.29 -0.19 -0.27 0.02 11 1 -0.12 0.05 -0.13 0.02 -0.08 0.11 -0.22 0.03 -0.09 12 1 -0.12 -0.05 -0.13 -0.02 -0.08 -0.11 0.22 0.03 0.09 13 1 -0.27 0.08 -0.16 -0.11 0.12 0.02 -0.07 0.14 -0.02 14 1 0.08 -0.05 0.05 -0.04 0.03 0.14 -0.25 0.15 -0.06 15 1 -0.27 -0.08 -0.16 0.11 0.12 -0.02 0.07 0.14 0.02 16 1 0.08 0.05 0.05 0.04 0.03 -0.14 0.25 0.15 0.06 4 5 6 A A A Frequencies -- 272.4151 389.7126 422.1253 Red. masses -- 2.8230 2.8259 2.0647 Frc consts -- 0.1234 0.2529 0.2168 IR Inten -- 0.4650 0.0432 2.4980 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.00 0.08 -0.10 0.00 0.06 -0.11 0.03 -0.12 2 6 -0.03 0.03 -0.16 0.01 0.24 -0.05 0.04 0.00 0.05 3 6 -0.03 -0.03 -0.16 0.01 -0.24 -0.05 -0.04 0.00 -0.05 4 6 0.17 0.00 0.08 -0.10 0.00 0.06 0.11 0.03 0.12 5 6 -0.13 0.00 0.07 0.09 0.00 0.02 0.12 -0.02 0.02 6 1 -0.03 -0.01 0.14 0.07 -0.01 0.01 0.17 0.04 0.02 7 1 -0.25 0.00 0.06 0.05 -0.01 0.00 0.20 -0.05 0.02 8 6 -0.13 0.00 0.07 0.09 0.00 0.02 -0.12 -0.02 -0.02 9 1 -0.03 0.01 0.14 0.07 0.01 0.01 -0.17 0.04 -0.02 10 1 -0.25 0.00 0.06 0.05 0.01 0.00 -0.20 -0.05 -0.02 11 1 0.38 0.02 0.23 -0.11 0.12 -0.04 0.39 0.00 0.35 12 1 0.38 -0.02 0.23 -0.11 -0.12 -0.04 -0.39 0.00 -0.35 13 1 -0.12 -0.12 -0.14 -0.01 -0.47 0.02 -0.28 -0.02 -0.12 14 1 -0.05 -0.01 -0.29 0.08 -0.21 -0.33 0.09 -0.01 -0.07 15 1 -0.12 0.12 -0.14 -0.01 0.47 0.02 0.28 -0.02 0.12 16 1 -0.05 0.01 -0.29 0.08 0.21 -0.33 -0.09 -0.01 0.07 7 8 9 A A A Frequencies -- 506.0195 629.6685 685.5257 Red. masses -- 3.5557 2.0823 1.0990 Frc consts -- 0.5364 0.4864 0.3043 IR Inten -- 0.8477 0.5526 1.2967 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.02 0.09 -0.11 -0.11 0.12 0.01 0.00 -0.02 2 6 -0.13 0.00 -0.08 -0.02 0.07 0.07 0.00 0.00 -0.01 3 6 0.13 0.00 0.08 0.02 0.07 -0.07 0.00 0.00 -0.01 4 6 -0.07 0.02 -0.09 0.11 -0.11 -0.12 0.01 0.00 -0.02 5 6 0.26 -0.04 0.11 -0.01 0.00 -0.01 -0.02 0.00 0.05 6 1 0.24 -0.03 0.11 -0.03 0.01 -0.03 -0.38 0.11 -0.29 7 1 0.24 -0.02 0.10 0.03 -0.01 0.00 0.48 -0.11 0.06 8 6 -0.26 -0.04 -0.11 0.01 0.00 0.01 -0.02 0.00 0.05 9 1 -0.24 -0.03 -0.11 0.03 0.01 0.03 -0.38 -0.11 -0.29 10 1 -0.24 -0.02 -0.10 -0.03 -0.01 0.00 0.48 0.11 0.06 11 1 -0.25 0.07 -0.25 0.24 -0.03 -0.06 0.03 0.00 0.00 12 1 0.25 0.07 0.25 -0.24 -0.03 0.06 0.03 0.00 0.00 13 1 0.02 0.18 -0.02 0.08 0.48 -0.19 -0.01 -0.03 -0.01 14 1 0.15 -0.01 0.24 -0.13 0.05 0.31 0.00 0.00 -0.05 15 1 -0.02 0.18 0.02 -0.08 0.48 0.19 -0.01 0.03 -0.01 16 1 -0.15 -0.01 -0.24 0.13 0.05 -0.31 0.00 0.00 -0.05 10 11 12 A A A Frequencies -- 729.5292 816.7905 876.3888 Red. masses -- 1.1437 1.2525 1.0229 Frc consts -- 0.3586 0.4923 0.4629 IR Inten -- 20.2771 0.3663 0.3665 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.04 -0.07 -0.02 -0.02 0.01 0.00 0.00 2 6 0.00 -0.03 0.02 -0.02 0.04 -0.03 0.00 0.00 0.00 3 6 0.00 0.03 0.02 0.02 0.04 0.03 0.00 0.00 0.00 4 6 0.05 0.00 0.04 0.07 -0.02 0.02 0.01 0.00 0.00 5 6 -0.02 0.00 -0.02 0.04 -0.01 0.02 0.01 0.00 -0.02 6 1 0.00 0.02 -0.02 0.04 -0.03 0.04 -0.23 -0.42 0.13 7 1 0.01 -0.01 -0.02 0.04 0.02 0.03 0.09 0.42 0.26 8 6 -0.02 0.00 -0.02 -0.04 -0.01 -0.02 0.01 0.00 -0.02 9 1 0.00 -0.02 -0.02 -0.04 -0.03 -0.04 -0.23 0.42 0.13 10 1 0.01 0.01 -0.02 -0.04 0.02 -0.04 0.09 -0.42 0.26 11 1 -0.31 0.03 -0.26 -0.04 -0.01 -0.07 -0.03 0.00 -0.03 12 1 -0.31 -0.03 -0.26 0.04 -0.01 0.07 -0.03 0.00 -0.03 13 1 0.25 -0.14 0.15 0.36 -0.12 0.18 -0.04 -0.01 -0.01 14 1 -0.35 0.11 -0.30 -0.44 0.13 -0.30 -0.01 0.00 -0.02 15 1 0.25 0.14 0.15 -0.36 -0.12 -0.18 -0.04 0.01 -0.01 16 1 -0.35 -0.11 -0.30 0.44 0.13 0.30 -0.01 0.00 -0.02 13 14 15 A A A Frequencies -- 916.2129 923.2504 938.5110 Red. masses -- 1.2152 1.1521 1.0718 Frc consts -- 0.6010 0.5786 0.5562 IR Inten -- 2.2534 29.2436 0.9497 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.02 -0.05 0.01 -0.05 0.01 0.00 -0.01 2 6 -0.03 -0.01 -0.04 0.02 0.01 0.03 0.00 0.00 -0.01 3 6 -0.03 0.01 -0.04 0.02 -0.01 0.03 0.00 0.00 0.01 4 6 -0.01 -0.03 0.02 -0.05 -0.01 -0.05 -0.01 0.00 0.01 5 6 0.05 -0.04 0.03 0.00 -0.01 -0.01 -0.02 0.00 0.05 6 1 0.29 0.05 0.13 0.08 -0.01 0.05 -0.42 -0.03 -0.22 7 1 0.27 0.00 0.09 0.09 0.04 0.03 0.49 0.04 0.14 8 6 0.05 0.04 0.03 0.00 0.01 -0.01 0.02 0.00 -0.05 9 1 0.28 -0.05 0.13 0.08 0.01 0.05 0.42 -0.03 0.22 10 1 0.27 0.00 0.09 0.09 -0.04 0.03 -0.49 0.04 -0.14 11 1 -0.08 0.02 -0.06 0.38 -0.05 0.32 -0.01 -0.02 0.03 12 1 -0.08 -0.02 -0.06 0.38 0.05 0.32 0.01 -0.02 -0.03 13 1 -0.34 0.20 -0.20 0.25 -0.01 0.09 0.06 0.00 0.02 14 1 -0.32 0.05 -0.02 -0.37 0.05 -0.13 0.01 -0.01 0.03 15 1 -0.34 -0.20 -0.20 0.25 0.01 0.09 -0.06 0.00 -0.02 16 1 -0.32 -0.05 -0.02 -0.37 -0.05 -0.13 -0.01 -0.01 -0.03 16 17 18 A A A Frequencies -- 984.3669 992.5526 1046.4175 Red. masses -- 1.4585 1.2843 1.0831 Frc consts -- 0.8327 0.7455 0.6988 IR Inten -- 4.6399 2.4769 1.3738 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.02 0.08 -0.03 -0.03 -0.02 -0.01 0.00 0.00 2 6 -0.02 -0.01 -0.02 0.01 -0.09 0.04 0.03 0.00 0.01 3 6 0.02 -0.01 0.02 0.01 0.09 0.04 -0.03 0.00 -0.01 4 6 -0.11 0.02 -0.08 -0.03 0.03 -0.02 0.01 0.00 0.00 5 6 0.01 0.00 0.00 0.00 -0.01 0.00 -0.04 0.00 -0.03 6 1 -0.01 -0.02 0.00 0.12 0.03 0.06 0.32 0.07 0.17 7 1 -0.04 0.00 0.00 0.07 0.01 0.03 0.26 0.12 0.11 8 6 -0.01 0.00 0.00 0.00 0.01 0.00 0.04 0.00 0.03 9 1 0.01 -0.02 0.00 0.12 -0.03 0.06 -0.32 0.07 -0.17 10 1 0.04 0.00 0.00 0.07 -0.01 0.03 -0.26 0.12 -0.11 11 1 0.49 -0.05 0.42 0.02 -0.13 0.12 0.04 0.02 0.01 12 1 -0.49 -0.05 -0.42 0.02 0.13 0.12 -0.04 0.02 -0.01 13 1 0.17 -0.02 0.07 -0.29 -0.29 0.06 0.36 -0.10 0.15 14 1 -0.15 0.02 -0.06 0.26 0.11 -0.42 0.27 -0.06 0.16 15 1 -0.17 -0.02 -0.07 -0.29 0.29 0.06 -0.36 -0.10 -0.15 16 1 0.15 0.02 0.06 0.26 -0.11 -0.42 -0.27 -0.06 -0.16 19 20 21 A A A Frequencies -- 1088.5296 1100.6551 1101.1395 Red. masses -- 1.5751 1.2071 1.3598 Frc consts -- 1.0996 0.8616 0.9714 IR Inten -- 0.1023 35.2290 0.0729 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 -0.08 0.00 0.01 -0.02 -0.02 -0.04 0.02 2 6 0.04 -0.09 0.05 0.06 0.02 0.04 0.06 0.06 0.02 3 6 -0.04 -0.09 -0.05 0.06 -0.02 0.04 -0.05 0.06 -0.02 4 6 -0.01 0.06 0.08 0.00 -0.01 -0.02 0.02 -0.04 -0.02 5 6 0.04 0.01 0.01 0.04 0.00 0.02 0.08 0.01 0.02 6 1 -0.12 -0.04 -0.06 -0.30 -0.09 -0.15 -0.28 -0.10 -0.14 7 1 -0.20 -0.01 -0.04 -0.34 -0.11 -0.11 -0.31 -0.04 -0.08 8 6 -0.04 0.01 -0.01 0.05 0.00 0.02 -0.08 0.01 -0.02 9 1 0.12 -0.04 0.06 -0.32 0.09 -0.16 0.27 -0.10 0.13 10 1 0.20 -0.01 0.04 -0.36 0.11 -0.11 0.29 -0.04 0.07 11 1 -0.01 0.21 -0.02 0.01 -0.04 0.01 0.00 -0.14 0.04 12 1 0.01 0.21 0.02 0.01 0.05 0.01 0.00 -0.14 -0.04 13 1 0.37 0.22 -0.02 -0.34 0.06 -0.11 0.23 -0.18 0.14 14 1 -0.21 -0.11 0.36 -0.28 0.04 -0.12 0.37 0.00 -0.02 15 1 -0.37 0.22 0.02 -0.33 -0.05 -0.10 -0.25 -0.19 -0.15 16 1 0.21 -0.11 -0.36 -0.25 -0.04 -0.12 -0.39 0.00 0.01 22 23 24 A A A Frequencies -- 1170.6686 1208.3177 1268.0163 Red. masses -- 1.4780 1.1966 1.1693 Frc consts -- 1.1934 1.0294 1.1077 IR Inten -- 0.0806 0.2402 0.4086 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.05 -0.05 0.03 -0.01 -0.04 0.02 2 6 0.01 0.00 0.00 0.02 -0.05 -0.01 0.05 0.00 -0.06 3 6 -0.01 0.00 0.00 0.02 0.05 -0.01 -0.05 0.00 0.06 4 6 0.00 0.00 0.00 -0.05 0.05 0.03 0.01 -0.04 -0.02 5 6 -0.05 0.00 0.14 0.01 0.00 0.00 0.01 0.00 0.00 6 1 0.13 0.47 -0.10 -0.04 -0.01 -0.02 -0.05 -0.02 -0.02 7 1 -0.03 -0.45 -0.15 -0.03 -0.01 -0.01 -0.01 0.00 0.00 8 6 0.05 0.00 -0.14 0.01 0.00 0.00 -0.01 0.00 0.00 9 1 -0.13 0.47 0.10 -0.04 0.01 -0.02 0.05 -0.02 0.02 10 1 0.03 -0.45 0.15 -0.03 0.01 -0.01 0.01 0.00 0.00 11 1 0.01 0.00 0.00 0.22 0.62 -0.16 0.26 0.56 -0.22 12 1 -0.01 0.00 0.00 0.22 -0.62 -0.16 -0.26 0.56 0.22 13 1 0.07 -0.03 0.03 0.01 0.10 -0.03 -0.12 -0.18 0.10 14 1 0.01 0.00 0.02 0.04 0.06 -0.11 0.00 -0.01 0.05 15 1 -0.07 -0.03 -0.03 0.01 -0.10 -0.03 0.12 -0.18 -0.10 16 1 -0.01 0.00 -0.02 0.04 -0.06 -0.11 0.00 -0.01 -0.05 25 26 27 A A A Frequencies -- 1353.7028 1370.8909 1393.0894 Red. masses -- 1.1965 1.2492 1.1026 Frc consts -- 1.2918 1.3832 1.2608 IR Inten -- 0.0218 0.4082 0.7276 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.02 -0.04 -0.05 -0.05 0.05 -0.03 0.03 0.03 2 6 -0.02 0.02 0.04 0.04 0.00 -0.04 -0.02 0.02 0.03 3 6 -0.02 -0.02 0.04 0.04 0.00 -0.04 0.02 0.02 -0.03 4 6 0.04 -0.02 -0.04 -0.05 0.05 0.05 0.03 0.03 -0.03 5 6 -0.01 0.06 0.00 0.01 0.02 0.01 0.00 0.03 0.00 6 1 0.08 0.39 -0.16 -0.02 0.25 -0.17 -0.02 -0.17 0.12 7 1 -0.07 0.39 0.17 -0.11 0.26 0.12 0.07 -0.16 -0.09 8 6 -0.01 -0.06 0.00 0.01 -0.02 0.01 0.00 0.03 0.00 9 1 0.08 -0.39 -0.16 -0.02 -0.25 -0.17 0.02 -0.17 -0.12 10 1 -0.07 -0.39 0.17 -0.11 -0.26 0.12 -0.07 -0.16 0.09 11 1 0.09 0.13 -0.10 -0.14 -0.18 0.13 -0.03 -0.13 0.03 12 1 0.09 -0.13 -0.10 -0.14 0.18 0.13 0.03 -0.13 -0.03 13 1 -0.16 -0.19 0.06 0.15 0.36 -0.14 -0.13 -0.40 0.10 14 1 -0.10 -0.03 0.11 0.08 0.04 -0.22 -0.22 -0.03 0.40 15 1 -0.16 0.19 0.06 0.15 -0.36 -0.14 0.13 -0.40 -0.10 16 1 -0.10 0.03 0.11 0.08 -0.04 -0.22 0.22 -0.03 -0.40 28 29 30 A A A Frequencies -- 1395.6262 1484.1185 1540.5847 Red. masses -- 1.1157 1.8379 3.7954 Frc consts -- 1.2803 2.3851 5.3073 IR Inten -- 0.2967 0.9727 3.6783 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.02 0.06 0.07 -0.05 0.01 -0.20 -0.01 2 6 -0.01 0.01 0.01 -0.08 0.08 0.11 0.06 0.04 0.01 3 6 0.01 0.01 -0.01 -0.08 -0.08 0.11 0.06 -0.04 0.01 4 6 0.01 0.01 -0.02 0.06 -0.07 -0.05 0.01 0.20 -0.01 5 6 0.01 -0.06 0.00 -0.02 0.05 -0.01 -0.06 0.28 -0.02 6 1 0.03 0.36 -0.27 0.05 -0.04 0.10 0.08 -0.11 0.33 7 1 -0.16 0.37 0.22 0.08 -0.04 -0.04 0.28 -0.12 -0.18 8 6 -0.01 -0.06 0.00 -0.02 -0.05 -0.01 -0.06 -0.28 -0.02 9 1 -0.03 0.36 0.27 0.05 0.04 0.10 0.08 0.11 0.33 10 1 0.16 0.37 -0.22 0.08 0.04 -0.04 0.28 0.12 -0.18 11 1 -0.02 -0.06 0.02 0.09 0.07 -0.12 -0.12 -0.05 0.06 12 1 0.02 -0.06 -0.02 0.09 -0.07 -0.12 -0.12 0.05 0.06 13 1 -0.08 -0.17 0.04 0.03 0.42 -0.07 -0.19 0.02 -0.08 14 1 -0.10 -0.01 0.17 0.20 -0.03 -0.43 -0.21 0.00 0.09 15 1 0.08 -0.17 -0.04 0.03 -0.42 -0.07 -0.19 -0.02 -0.08 16 1 0.10 -0.01 -0.17 0.20 0.03 -0.43 -0.21 0.00 0.09 31 32 33 A A A Frequencies -- 1689.7093 1720.4043 3144.5573 Red. masses -- 6.6521 8.8670 1.0978 Frc consts -- 11.1900 15.4628 6.3960 IR Inten -- 3.8898 0.0622 0.0031 Atom AN X Y Z X Y Z X Y Z 1 6 -0.23 0.21 0.22 -0.13 0.43 0.12 0.00 0.00 0.00 2 6 0.20 -0.19 -0.20 0.09 -0.15 -0.12 0.00 -0.01 0.01 3 6 -0.19 -0.19 0.20 0.09 0.15 -0.12 0.00 -0.01 -0.01 4 6 0.23 0.21 -0.22 -0.13 -0.43 0.12 0.00 0.00 0.00 5 6 0.01 0.01 0.01 0.02 0.31 0.01 0.02 0.00 -0.06 6 1 -0.05 -0.02 -0.02 -0.13 -0.03 0.14 -0.25 0.26 0.34 7 1 -0.01 -0.01 -0.01 0.03 -0.03 -0.18 -0.06 -0.24 0.38 8 6 -0.01 0.01 -0.01 0.02 -0.31 0.01 -0.02 0.00 0.06 9 1 0.05 -0.02 0.02 -0.13 0.03 0.14 0.25 0.26 -0.34 10 1 0.01 -0.01 0.01 0.03 0.03 -0.18 0.06 -0.24 -0.38 11 1 -0.05 -0.36 -0.01 0.07 0.00 0.01 0.05 -0.04 -0.06 12 1 0.05 -0.36 0.01 0.07 0.00 0.01 -0.05 -0.04 0.06 13 1 -0.06 0.21 0.09 0.12 -0.18 0.01 -0.05 0.06 0.16 14 1 0.04 -0.16 -0.16 0.08 0.10 -0.03 0.01 0.08 0.01 15 1 0.06 0.21 -0.09 0.12 0.18 0.01 0.05 0.06 -0.17 16 1 -0.04 -0.16 0.16 0.08 -0.10 -0.03 -0.01 0.09 -0.01 34 35 36 A A A Frequencies -- 3149.1200 3150.5968 3174.0929 Red. masses -- 1.0938 1.0914 1.1086 Frc consts -- 6.3909 6.3832 6.5807 IR Inten -- 3.0244 0.7771 7.6731 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.01 0.01 0.01 -0.02 0.00 0.00 0.00 2 6 0.01 0.04 -0.04 -0.01 -0.03 0.04 0.00 0.00 0.00 3 6 0.01 -0.04 -0.04 0.01 -0.04 -0.04 0.00 0.00 0.00 4 6 -0.01 0.01 0.01 -0.01 0.01 0.02 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.01 0.00 0.02 -0.03 0.01 0.06 6 1 0.02 -0.02 -0.03 0.08 -0.09 -0.11 0.28 -0.30 -0.40 7 1 0.00 0.01 -0.02 0.02 0.08 -0.12 0.05 0.22 -0.33 8 6 0.00 0.00 0.01 0.01 0.00 -0.02 -0.03 -0.01 0.06 9 1 0.03 0.03 -0.04 -0.08 -0.08 0.11 0.28 0.30 -0.40 10 1 0.00 -0.02 -0.03 -0.02 0.08 0.12 0.05 -0.22 -0.33 11 1 0.13 -0.12 -0.17 0.19 -0.17 -0.25 -0.03 0.03 0.04 12 1 0.14 0.13 -0.19 -0.18 -0.16 0.23 -0.03 -0.03 0.04 13 1 -0.15 0.17 0.51 -0.14 0.16 0.47 0.00 0.00 -0.01 14 1 0.04 0.30 0.02 0.04 0.29 0.02 -0.01 -0.05 -0.01 15 1 -0.16 -0.18 0.54 0.13 0.15 -0.44 0.00 0.00 -0.01 16 1 0.04 -0.31 0.02 -0.03 0.27 -0.02 -0.01 0.05 -0.01 37 38 39 A A A Frequencies -- 3174.5682 3183.4384 3187.1163 Red. masses -- 1.0850 1.0858 1.0507 Frc consts -- 6.4426 6.4830 6.2882 IR Inten -- 12.3882 42.2423 18.2348 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.03 -0.03 -0.02 0.04 0.00 0.00 0.00 2 6 -0.01 -0.02 0.02 0.00 -0.02 0.02 0.00 0.00 -0.01 3 6 0.01 -0.02 -0.02 0.00 0.02 0.02 0.00 0.00 -0.01 4 6 0.03 -0.02 -0.03 -0.03 0.02 0.04 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.04 -0.02 6 1 0.00 0.00 0.00 0.05 -0.05 -0.07 0.19 -0.18 -0.29 7 1 0.00 0.01 -0.02 -0.01 -0.02 0.05 -0.09 -0.28 0.49 8 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.04 -0.02 9 1 0.00 0.00 0.00 0.05 0.05 -0.07 0.19 0.18 -0.29 10 1 0.00 0.01 0.02 -0.01 0.02 0.05 -0.09 0.28 0.49 11 1 -0.33 0.29 0.42 0.35 -0.31 -0.45 -0.05 0.04 0.06 12 1 0.33 0.29 -0.43 0.35 0.31 -0.45 -0.05 -0.04 0.06 13 1 -0.08 0.08 0.25 0.07 -0.07 -0.22 -0.02 0.03 0.06 14 1 0.03 0.21 0.02 -0.01 -0.09 0.00 -0.01 -0.07 -0.01 15 1 0.08 0.08 -0.25 0.07 0.07 -0.22 -0.02 -0.03 0.07 16 1 -0.03 0.21 -0.02 -0.01 0.09 0.00 -0.01 0.07 -0.01 40 41 42 A A A Frequencies -- 3195.8128 3197.7910 3198.4639 Red. masses -- 1.0517 1.0549 1.0505 Frc consts -- 6.3286 6.3558 6.3319 IR Inten -- 2.0312 4.4757 40.7905 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 0.03 0.02 -0.01 0.04 0.02 -0.01 0.02 0.01 3 6 0.01 0.03 -0.02 -0.01 -0.04 0.02 0.01 0.03 -0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 -0.03 0.01 0.00 0.01 0.00 -0.01 0.03 0.00 6 1 -0.14 0.14 0.21 0.05 -0.05 -0.08 0.18 -0.18 -0.27 7 1 0.05 0.17 -0.29 -0.01 -0.04 0.08 -0.06 -0.19 0.34 8 6 -0.01 -0.03 -0.01 0.00 0.00 0.00 0.01 0.03 0.00 9 1 0.14 0.14 -0.22 0.03 0.03 -0.04 -0.18 -0.18 0.27 10 1 -0.05 0.17 0.29 0.00 0.01 0.03 0.06 -0.19 -0.34 11 1 -0.01 0.01 0.02 -0.02 0.02 0.03 -0.02 0.02 0.03 12 1 0.01 0.01 -0.02 -0.02 -0.02 0.03 0.02 0.02 -0.03 13 1 -0.07 0.10 0.24 0.08 -0.12 -0.28 -0.07 0.10 0.23 14 1 -0.05 -0.44 -0.06 0.06 0.60 0.08 -0.04 -0.40 -0.06 15 1 0.08 0.11 -0.26 0.09 0.13 -0.30 0.06 0.08 -0.20 16 1 0.05 -0.47 0.07 0.07 -0.61 0.09 0.04 -0.34 0.05 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 412.37584 467.75855 735.38345 X 0.99964 0.00000 -0.02693 Y 0.00000 1.00000 0.00000 Z 0.02693 0.00000 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21004 0.18517 0.11778 Rotational constants (GHZ): 4.37645 3.85828 2.45415 1 imaginary frequencies ignored. Zero-point vibrational energy 371826.5 (Joules/Mol) 88.86866 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 212.07 354.86 391.94 560.71 607.34 (Kelvin) 728.05 905.95 986.32 1049.63 1175.18 1260.93 1318.22 1328.35 1350.31 1416.28 1428.06 1505.56 1566.15 1583.60 1584.29 1684.33 1738.50 1824.39 1947.67 1972.40 2004.34 2007.99 2135.31 2216.55 2431.11 2475.27 4524.31 4530.88 4533.00 4566.81 4567.49 4580.25 4585.54 4598.06 4600.90 4601.87 Zero-point correction= 0.141621 (Hartree/Particle) Thermal correction to Energy= 0.147798 Thermal correction to Enthalpy= 0.148742 Thermal correction to Gibbs Free Energy= 0.112362 Sum of electronic and zero-point Energies= 0.253276 Sum of electronic and thermal Energies= 0.259452 Sum of electronic and thermal Enthalpies= 0.260397 Sum of electronic and thermal Free Energies= 0.224017 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.744 23.884 76.568 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.453 Vibrational 90.967 17.923 10.986 Vibration 1 0.617 1.906 2.706 Vibration 2 0.661 1.768 1.754 Vibration 3 0.675 1.724 1.581 Vibration 4 0.758 1.492 1.001 Vibration 5 0.784 1.422 0.885 Vibration 6 0.861 1.237 0.643 Q Log10(Q) Ln(Q) Total Bot 0.207600D-51 -51.682773 -119.003984 Total V=0 0.287297D+14 13.458330 30.988951 Vib (Bot) 0.526828D-64 -64.278332 -148.006328 Vib (Bot) 1 0.137668D+01 0.138833 0.319676 Vib (Bot) 2 0.792580D+00 -0.100957 -0.232462 Vib (Bot) 3 0.708561D+00 -0.149623 -0.344519 Vib (Bot) 4 0.460770D+00 -0.336515 -0.774855 Vib (Bot) 5 0.415289D+00 -0.381650 -0.878781 Vib (Bot) 6 0.323057D+00 -0.490721 -1.129927 Vib (V=0) 0.729075D+01 0.862772 1.986606 Vib (V=0) 1 0.196467D+01 0.293289 0.675323 Vib (V=0) 2 0.143711D+01 0.157491 0.362637 Vib (V=0) 3 0.136721D+01 0.135836 0.312775 Vib (V=0) 4 0.117993D+01 0.071857 0.165458 Vib (V=0) 5 0.114997D+01 0.060688 0.139738 Vib (V=0) 6 0.109529D+01 0.039528 0.091016 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134822D+06 5.129761 11.811711 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003740 -0.000002345 0.000000792 2 6 0.000004151 -0.000002635 0.000001377 3 6 0.000000538 0.000001996 -0.000001661 4 6 0.000001559 -0.000003071 0.000000306 5 6 -0.000000850 0.000005664 -0.000000814 6 1 -0.000011108 0.000003337 -0.000002318 7 1 0.000005131 0.000007497 0.000005919 8 6 0.000002956 -0.000005902 -0.000001358 9 1 -0.000006351 -0.000007784 -0.000004088 10 1 0.000008304 -0.000003809 0.000006811 11 1 0.000000087 0.000000098 0.000000125 12 1 0.000003170 0.000004554 0.000000679 13 1 -0.000001604 0.000003079 -0.000000810 14 1 0.000000311 -0.000001778 0.000000080 15 1 -0.000004967 -0.000010544 -0.000006075 16 1 -0.000005066 0.000011645 0.000001036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011645 RMS 0.000004635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.35508 0.00161 0.00704 0.00977 0.01280 Eigenvalues --- 0.01393 0.02327 0.02439 0.02671 0.03143 Eigenvalues --- 0.03319 0.03541 0.03707 0.04010 0.05434 Eigenvalues --- 0.06451 0.06517 0.07124 0.08944 0.10271 Eigenvalues --- 0.11182 0.12472 0.13680 0.15350 0.15545 Eigenvalues --- 0.16691 0.19391 0.25937 0.29738 0.34685 Eigenvalues --- 0.44189 0.57244 0.59242 0.72311 0.76311 Eigenvalues --- 0.84046 0.85904 0.88514 1.11391 1.18746 Eigenvalues --- 1.39587 1.41821 Eigenvectors required to have negative eigenvalues: Z5 Z8 Z2 Z3 X3 1 0.39179 0.39177 -0.36076 -0.36073 0.29859 X8 Y5 X2 Y2 X5 1 -0.29273 -0.24652 0.22092 0.20130 -0.17572 Angle between quadratic step and forces= 79.57 degrees. Linear search not attempted -- option 19 set. TrRot= -0.000003 0.000007 0.000007 -0.000001 0.000001 -0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.66099 0.00000 0.00000 -0.00002 -0.00002 0.66097 Y1 1.24780 0.00000 0.00000 0.00004 0.00004 1.24785 Z1 0.16699 0.00000 0.00000 0.00000 0.00000 0.16700 X2 3.20858 0.00000 0.00000 -0.00006 -0.00007 3.20852 Y2 0.73090 0.00000 0.00000 -0.00013 -0.00013 0.73077 Z2 0.41547 0.00000 0.00000 -0.00007 -0.00006 0.41541 X3 1.39177 0.00000 0.00000 0.00007 0.00008 1.39185 Y3 5.75764 0.00000 0.00000 0.00005 0.00005 5.75769 Z3 0.41565 0.00000 0.00000 0.00001 0.00001 0.41567 X4 -0.23664 0.00000 0.00000 0.00005 0.00005 -0.23659 Y4 3.73143 0.00000 0.00000 0.00006 0.00006 3.73149 Z4 0.16703 0.00000 0.00000 0.00009 0.00010 0.16712 X5 4.58389 0.00000 0.00000 0.00014 0.00013 4.58402 Y5 2.68031 0.00001 0.00000 0.00007 0.00007 2.68038 Z5 -2.80118 0.00000 0.00000 0.00012 0.00012 -2.80106 X6 6.53844 -0.00001 0.00000 0.00009 0.00009 6.53853 Y6 2.28128 0.00000 0.00000 0.00035 0.00034 2.28163 Z6 -2.21523 0.00000 0.00000 0.00034 0.00034 -2.21489 X7 3.72940 0.00001 0.00000 0.00045 0.00045 3.72984 Y7 1.26675 0.00001 0.00000 -0.00006 -0.00006 1.26668 Z7 -4.06211 0.00001 0.00000 0.00011 0.00011 -4.06200 X8 3.69594 0.00000 0.00000 -0.00013 -0.00012 3.69582 Y8 5.13818 -0.00001 0.00000 -0.00005 -0.00005 5.13814 Z8 -2.80086 0.00000 0.00000 -0.00008 -0.00007 -2.80093 X9 4.94418 -0.00001 0.00000 -0.00030 -0.00030 4.94388 Y9 6.69406 -0.00001 0.00000 0.00014 0.00014 6.69420 Z9 -2.21437 0.00000 0.00000 -0.00029 -0.00029 -2.21466 X10 2.13538 0.00001 0.00000 -0.00020 -0.00020 2.13519 Y10 5.67964 0.00000 0.00000 -0.00036 -0.00036 5.67928 Z10 -4.06170 0.00001 0.00000 -0.00007 -0.00007 -4.06177 X11 -2.22468 0.00000 0.00000 0.00003 0.00003 -2.22464 Y11 4.06573 0.00000 0.00000 0.00010 0.00011 4.06584 Z11 -0.35395 0.00000 0.00000 0.00017 0.00018 -0.35377 X12 -0.65396 0.00000 0.00000 -0.00010 -0.00010 -0.65406 Y12 -0.28029 0.00000 0.00000 0.00014 0.00015 -0.28014 Z12 -0.35391 0.00000 0.00000 -0.00009 -0.00008 -0.35399 X13 3.09278 0.00000 0.00000 0.00011 0.00012 3.09290 Y13 5.63500 0.00000 0.00000 0.00009 0.00010 5.63510 Z13 1.60669 0.00000 0.00000 -0.00006 -0.00006 1.60663 X14 0.70676 0.00000 0.00000 0.00004 0.00005 0.70682 Y14 7.68813 0.00000 0.00000 0.00003 0.00004 7.68817 Z14 0.07472 0.00000 0.00000 0.00000 0.00001 0.07473 X15 4.43821 0.00000 0.00000 0.00003 0.00003 4.43824 Y15 1.91278 -0.00001 0.00000 -0.00039 -0.00039 1.91239 Z15 1.60640 -0.00001 0.00000 0.00003 0.00003 1.60644 X16 3.91609 -0.00001 0.00000 -0.00023 -0.00023 3.91586 Y16 -1.19149 0.00001 0.00000 -0.00012 -0.00012 -1.19161 Z16 0.07455 0.00000 0.00000 -0.00028 -0.00028 0.07427 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000446 0.001800 YES RMS Displacement 0.000168 0.001200 YES Predicted change in Energy=-3.383996D-09 Optimization completed. -- Stationary point found. 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EINSTEIN Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 15 15:09:29 2013.