Entering Link 1 = C:\G09W\l1.exe PID= 4480. 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 30-Nov-2012 ****************************************** %chk=H:\desktop\1.PhysComp\Day 4\Boat4\boat_ts_opt_631G_maw.chk --------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq rb3lyp/6-31g(d) scrf=check --------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=3,38=1,40=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,70=2,71=2,74=-5,116=1/1,2,3; 4//1; 5/5=2,38=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=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,70=5,71=1,74=-5,116=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------- boat_ts_opt_631G_maw -------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.6919 1.00417 1.06994 C -0.37168 0.18251 1.38976 C -0.37168 -1.16147 1.06997 C -0.37168 -1.16147 -1.06997 C -0.37168 0.18251 -1.38976 C 0.6919 1.00417 -1.06994 H 0.63078 2.05647 1.27551 H -1.32451 0.65053 1.56782 H -1.32451 0.65053 -1.56782 H 1.68638 0.59889 -1.09617 H 0.63078 2.05647 -1.27551 H 1.68638 0.59889 1.09617 H -1.24121 -1.75692 1.27661 H 0.55734 -1.70024 1.09589 H 0.55734 -1.70024 -1.09589 H -1.24121 -1.75692 -1.27661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.1399 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0739 calculate D2E/DX2 analytically ! ! R4 R(1,10) 2.4177 calculate D2E/DX2 analytically ! ! R5 R(1,11) 2.5714 calculate D2E/DX2 analytically ! ! R6 R(1,12) 1.0742 calculate D2E/DX2 analytically ! ! R7 R(2,3) 1.3815 calculate D2E/DX2 analytically ! ! R8 R(2,5) 2.7795 calculate D2E/DX2 analytically ! ! R9 R(2,8) 1.0764 calculate D2E/DX2 analytically ! ! R10 R(3,4) 2.1399 calculate D2E/DX2 analytically ! ! R11 R(3,13) 1.0739 calculate D2E/DX2 analytically ! ! R12 R(3,14) 1.0743 calculate D2E/DX2 analytically ! ! R13 R(3,15) 2.4175 calculate D2E/DX2 analytically ! ! R14 R(3,16) 2.5724 calculate D2E/DX2 analytically ! ! R15 R(4,5) 1.3815 calculate D2E/DX2 analytically ! ! R16 R(4,13) 2.5724 calculate D2E/DX2 analytically ! ! R17 R(4,14) 2.4175 calculate D2E/DX2 analytically ! ! R18 R(4,15) 1.0743 calculate D2E/DX2 analytically ! ! R19 R(4,16) 1.0739 calculate D2E/DX2 analytically ! ! R20 R(5,6) 1.3815 calculate D2E/DX2 analytically ! ! R21 R(5,9) 1.0764 calculate D2E/DX2 analytically ! ! R22 R(6,7) 2.5714 calculate D2E/DX2 analytically ! ! R23 R(6,10) 1.0742 calculate D2E/DX2 analytically ! ! R24 R(6,11) 1.0739 calculate D2E/DX2 analytically ! ! R25 R(6,12) 2.4177 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.3851 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.646 calculate D2E/DX2 analytically ! ! A3 A(2,1,10) 115.1113 calculate D2E/DX2 analytically ! ! A4 A(2,1,11) 115.8642 calculate D2E/DX2 analytically ! ! A5 A(2,1,12) 118.8607 calculate D2E/DX2 analytically ! ! A6 A(7,1,10) 111.0487 calculate D2E/DX2 analytically ! ! A7 A(7,1,11) 76.8357 calculate D2E/DX2 analytically ! ! A8 A(7,1,12) 114.6893 calculate D2E/DX2 analytically ! ! A9 A(10,1,11) 42.3684 calculate D2E/DX2 analytically ! ! A10 A(10,1,12) 65.0281 calculate D2E/DX2 analytically ! ! A11 A(11,1,12) 101.4591 calculate D2E/DX2 analytically ! ! A12 A(1,2,3) 121.6689 calculate D2E/DX2 analytically ! ! A13 A(1,2,5) 76.6149 calculate D2E/DX2 analytically ! ! A14 A(1,2,8) 117.4633 calculate D2E/DX2 analytically ! ! A15 A(3,2,5) 76.6161 calculate D2E/DX2 analytically ! ! A16 A(3,2,8) 117.4699 calculate D2E/DX2 analytically ! ! A17 A(5,2,8) 99.5217 calculate D2E/DX2 analytically ! ! A18 A(2,3,4) 103.3839 calculate D2E/DX2 analytically ! ! A19 A(2,3,13) 119.6601 calculate D2E/DX2 analytically ! ! A20 A(2,3,14) 118.837 calculate D2E/DX2 analytically ! ! A21 A(2,3,15) 115.0992 calculate D2E/DX2 analytically ! ! A22 A(2,3,16) 115.871 calculate D2E/DX2 analytically ! ! A23 A(13,3,14) 114.6765 calculate D2E/DX2 analytically ! ! A24 A(13,3,15) 111.0981 calculate D2E/DX2 analytically ! ! A25 A(13,3,16) 76.9084 calculate D2E/DX2 analytically ! ! A26 A(14,3,15) 65.0081 calculate D2E/DX2 analytically ! ! A27 A(14,3,16) 101.4344 calculate D2E/DX2 analytically ! ! A28 A(15,3,16) 42.3571 calculate D2E/DX2 analytically ! ! A29 A(3,4,5) 103.3839 calculate D2E/DX2 analytically ! ! A30 A(5,4,13) 115.871 calculate D2E/DX2 analytically ! ! A31 A(5,4,14) 115.0992 calculate D2E/DX2 analytically ! ! A32 A(5,4,15) 118.837 calculate D2E/DX2 analytically ! ! A33 A(5,4,16) 119.6601 calculate D2E/DX2 analytically ! ! A34 A(13,4,14) 42.3571 calculate D2E/DX2 analytically ! ! A35 A(13,4,15) 101.4344 calculate D2E/DX2 analytically ! ! A36 A(13,4,16) 76.9084 calculate D2E/DX2 analytically ! ! A37 A(14,4,15) 65.0081 calculate D2E/DX2 analytically ! ! A38 A(14,4,16) 111.0981 calculate D2E/DX2 analytically ! ! A39 A(15,4,16) 114.6765 calculate D2E/DX2 analytically ! ! A40 A(2,5,4) 76.6161 calculate D2E/DX2 analytically ! ! A41 A(2,5,6) 76.6149 calculate D2E/DX2 analytically ! ! A42 A(2,5,9) 99.5217 calculate D2E/DX2 analytically ! ! A43 A(4,5,6) 121.6689 calculate D2E/DX2 analytically ! ! A44 A(4,5,9) 117.4699 calculate D2E/DX2 analytically ! ! A45 A(6,5,9) 117.4633 calculate D2E/DX2 analytically ! ! A46 A(1,6,5) 103.3851 calculate D2E/DX2 analytically ! ! A47 A(5,6,7) 115.8642 calculate D2E/DX2 analytically ! ! A48 A(5,6,10) 118.8607 calculate D2E/DX2 analytically ! ! A49 A(5,6,11) 119.646 calculate D2E/DX2 analytically ! ! A50 A(5,6,12) 115.1113 calculate D2E/DX2 analytically ! ! A51 A(7,6,10) 101.4591 calculate D2E/DX2 analytically ! ! A52 A(7,6,11) 76.8357 calculate D2E/DX2 analytically ! ! A53 A(7,6,12) 42.3684 calculate D2E/DX2 analytically ! ! A54 A(10,6,11) 114.6893 calculate D2E/DX2 analytically ! ! A55 A(10,6,12) 65.0281 calculate D2E/DX2 analytically ! ! A56 A(11,6,12) 111.0487 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.7636 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,5) 0.0 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,8) -93.8966 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) 175.9761 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,5) 111.2125 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,8) 17.316 calculate D2E/DX2 analytically ! ! D7 D(10,1,2,3) 39.6622 calculate D2E/DX2 analytically ! ! D8 D(10,1,2,5) -25.1014 calculate D2E/DX2 analytically ! ! D9 D(10,1,2,8) -118.998 calculate D2E/DX2 analytically ! ! D10 D(11,1,2,3) 86.8526 calculate D2E/DX2 analytically ! ! D11 D(11,1,2,5) 22.089 calculate D2E/DX2 analytically ! ! D12 D(11,1,2,8) -71.8075 calculate D2E/DX2 analytically ! ! D13 D(12,1,2,3) -34.4318 calculate D2E/DX2 analytically ! ! D14 D(12,1,2,5) -99.1954 calculate D2E/DX2 analytically ! ! D15 D(12,1,2,8) 166.908 calculate D2E/DX2 analytically ! ! D16 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,4) -64.763 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,13) -176.0538 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,14) 34.4043 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,15) -39.6529 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,16) -86.8292 calculate D2E/DX2 analytically ! ! D22 D(5,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D23 D(5,2,3,13) -111.2908 calculate D2E/DX2 analytically ! ! D24 D(5,2,3,14) 99.1673 calculate D2E/DX2 analytically ! ! D25 D(5,2,3,15) 25.1101 calculate D2E/DX2 analytically ! ! D26 D(5,2,3,16) -22.0662 calculate D2E/DX2 analytically ! ! D27 D(8,2,3,4) 93.8958 calculate D2E/DX2 analytically ! ! D28 D(8,2,3,13) -17.395 calculate D2E/DX2 analytically ! ! D29 D(8,2,3,14) -166.9369 calculate D2E/DX2 analytically ! ! D30 D(8,2,3,15) 119.006 calculate D2E/DX2 analytically ! ! D31 D(8,2,3,16) 71.8296 calculate D2E/DX2 analytically ! ! D32 D(1,2,5,4) 127.6875 calculate D2E/DX2 analytically ! ! D33 D(1,2,5,6) 0.0 calculate D2E/DX2 analytically ! ! D34 D(1,2,5,9) -116.1528 calculate D2E/DX2 analytically ! ! D35 D(3,2,5,4) 0.0 calculate D2E/DX2 analytically ! ! D36 D(3,2,5,6) -127.6875 calculate D2E/DX2 analytically ! ! D37 D(3,2,5,9) 116.1597 calculate D2E/DX2 analytically ! ! D38 D(8,2,5,4) -116.1597 calculate D2E/DX2 analytically ! ! D39 D(8,2,5,6) 116.1528 calculate D2E/DX2 analytically ! ! D40 D(8,2,5,9) 0.0 calculate D2E/DX2 analytically ! ! D41 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D42 D(3,4,5,2) 0.0 calculate D2E/DX2 analytically ! ! D43 D(3,4,5,6) 64.763 calculate D2E/DX2 analytically ! ! D44 D(3,4,5,9) -93.8958 calculate D2E/DX2 analytically ! ! D45 D(13,4,5,2) 22.0662 calculate D2E/DX2 analytically ! ! D46 D(13,4,5,6) 86.8292 calculate D2E/DX2 analytically ! ! D47 D(13,4,5,9) -71.8296 calculate D2E/DX2 analytically ! ! D48 D(14,4,5,2) -25.1101 calculate D2E/DX2 analytically ! ! D49 D(14,4,5,6) 39.6529 calculate D2E/DX2 analytically ! ! D50 D(14,4,5,9) -119.006 calculate D2E/DX2 analytically ! ! D51 D(15,4,5,2) -99.1673 calculate D2E/DX2 analytically ! ! D52 D(15,4,5,6) -34.4043 calculate D2E/DX2 analytically ! ! D53 D(15,4,5,9) 166.9369 calculate D2E/DX2 analytically ! ! D54 D(16,4,5,2) 111.2908 calculate D2E/DX2 analytically ! ! D55 D(16,4,5,6) 176.0538 calculate D2E/DX2 analytically ! ! D56 D(16,4,5,9) 17.395 calculate D2E/DX2 analytically ! ! D57 D(2,5,6,1) 0.0 calculate D2E/DX2 analytically ! ! D58 D(2,5,6,7) -22.089 calculate D2E/DX2 analytically ! ! D59 D(2,5,6,10) 99.1954 calculate D2E/DX2 analytically ! ! D60 D(2,5,6,11) -111.2125 calculate D2E/DX2 analytically ! ! D61 D(2,5,6,12) 25.1014 calculate D2E/DX2 analytically ! ! D62 D(4,5,6,1) -64.7636 calculate D2E/DX2 analytically ! ! D63 D(4,5,6,7) -86.8526 calculate D2E/DX2 analytically ! ! D64 D(4,5,6,10) 34.4318 calculate D2E/DX2 analytically ! ! D65 D(4,5,6,11) -175.9761 calculate D2E/DX2 analytically ! ! D66 D(4,5,6,12) -39.6622 calculate D2E/DX2 analytically ! ! D67 D(9,5,6,1) 93.8966 calculate D2E/DX2 analytically ! ! D68 D(9,5,6,7) 71.8075 calculate D2E/DX2 analytically ! ! D69 D(9,5,6,10) -166.908 calculate D2E/DX2 analytically ! ! D70 D(9,5,6,11) -17.316 calculate D2E/DX2 analytically ! ! D71 D(9,5,6,12) 118.998 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 100 maximum allowed number of steps= 100. 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 0.691899 1.004169 1.069943 2 6 0 -0.371681 0.182512 1.389758 3 6 0 -0.371681 -1.161471 1.069975 4 6 0 -0.371681 -1.161471 -1.069975 5 6 0 -0.371681 0.182512 -1.389758 6 6 0 0.691899 1.004169 -1.069943 7 1 0 0.630777 2.056473 1.275511 8 1 0 -1.324507 0.650528 1.567815 9 1 0 -1.324507 0.650528 -1.567815 10 1 0 1.686384 0.598888 -1.096169 11 1 0 0.630777 2.056473 -1.275511 12 1 0 1.686384 0.598888 1.096169 13 1 0 -1.241213 -1.756915 1.276612 14 1 0 0.557339 -1.700235 1.095893 15 1 0 0.557339 -1.700235 -1.095893 16 1 0 -1.241213 -1.756915 -1.276612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381523 0.000000 3 C 2.412717 1.381504 0.000000 4 C 3.224973 2.802959 2.139950 0.000000 5 C 2.802936 2.779516 2.802959 1.381504 0.000000 6 C 2.139885 2.802936 3.224973 2.412717 1.381523 7 H 1.073935 2.128310 3.376734 4.106263 3.408858 8 H 2.106854 1.076392 2.106909 3.339035 3.142317 9 H 3.338970 3.142317 3.339035 2.106909 1.076392 10 H 2.417704 3.254049 3.467950 2.708355 2.120188 11 H 2.571426 3.408858 4.106263 3.376734 2.128310 12 H 1.074216 2.120188 2.708355 3.467950 3.254049 13 H 3.376866 2.128442 1.073936 2.572374 3.409838 14 H 2.707875 2.119947 1.074252 2.417504 3.253656 15 H 3.467384 3.253656 2.417504 1.074252 2.119947 16 H 4.106925 3.409838 2.572374 1.073936 2.128442 6 7 8 9 10 6 C 0.000000 7 H 2.571426 0.000000 8 H 3.338970 2.425955 0.000000 9 H 2.106854 3.726167 3.135631 0.000000 10 H 1.074216 2.977201 4.020565 3.048045 0.000000 11 H 1.073935 2.551022 3.726167 2.425955 1.808597 12 H 2.417704 1.808597 3.048045 4.020565 2.192338 13 H 4.106925 4.248091 2.426421 3.727397 4.444179 14 H 3.467384 3.761717 3.047973 4.020295 3.371327 15 H 2.707875 4.443175 4.020295 3.047973 2.561389 16 H 3.376866 4.955765 3.727397 2.426421 3.762073 11 12 13 14 15 11 H 0.000000 12 H 2.977201 0.000000 13 H 4.955765 3.762073 0.000000 14 H 4.443175 2.561389 1.808497 0.000000 15 H 3.761717 3.371327 2.977714 2.191785 0.000000 16 H 4.248091 4.444179 2.553225 2.977714 1.808497 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.691899 -1.004169 1.069943 2 6 0 0.371681 -0.182512 1.389758 3 6 0 0.371681 1.161471 1.069975 4 6 0 0.371681 1.161471 -1.069975 5 6 0 0.371681 -0.182512 -1.389758 6 6 0 -0.691899 -1.004169 -1.069943 7 1 0 -0.630777 -2.056473 1.275511 8 1 0 1.324507 -0.650528 1.567815 9 1 0 1.324507 -0.650528 -1.567815 10 1 0 -1.686384 -0.598888 -1.096169 11 1 0 -0.630777 -2.056473 -1.275511 12 1 0 -1.686384 -0.598888 1.096169 13 1 0 1.241213 1.756915 1.276612 14 1 0 -0.557339 1.700235 1.095893 15 1 0 -0.557339 1.700235 -1.095893 16 1 0 1.241213 1.756915 -1.276612 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349093 3.7587295 2.3802614 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8299858558 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") 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. Keep R1 ints in memory in canonical form, NReq=19757589. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.540469076 A.U. after 13 cycles Convg = 0.4134D-08 -V/T = 2.0087 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. 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 nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463283. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4. 24 vectors produced by pass 0 Test12= 7.41D-11 3.70D-07 XBig12= 1.39D-01 2.18D-01. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 7.41D-11 3.70D-07 XBig12= 2.62D-02 7.18D-02. 24 vectors produced by pass 2 Test12= 7.41D-11 3.70D-07 XBig12= 3.42D-04 2.82D-03. 24 vectors produced by pass 3 Test12= 7.41D-11 3.70D-07 XBig12= 1.46D-06 2.21D-04. 19 vectors produced by pass 4 Test12= 7.41D-11 3.70D-07 XBig12= 5.32D-09 1.05D-05. 2 vectors produced by pass 5 Test12= 7.41D-11 3.70D-07 XBig12= 6.41D-12 5.52D-07. Inverted reduced A of dimension 117 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -10.17905 -10.17905 -10.17904 -10.17903 -10.16595 Alpha occ. eigenvalues -- -10.16593 -0.80357 -0.75958 -0.69097 -0.63891 Alpha occ. eigenvalues -- -0.56784 -0.52635 -0.48258 -0.45114 -0.43953 Alpha occ. eigenvalues -- -0.39940 -0.38162 -0.37381 -0.35301 -0.34424 Alpha occ. eigenvalues -- -0.33464 -0.23462 -0.20688 Alpha virt. eigenvalues -- 0.00094 0.02222 0.09752 0.11803 0.13197 Alpha virt. eigenvalues -- 0.14517 0.14694 0.17900 0.18950 0.19805 Alpha virt. eigenvalues -- 0.20298 0.23934 0.24203 0.26940 0.33063 Alpha virt. eigenvalues -- 0.36953 0.41457 0.48178 0.50549 0.54229 Alpha virt. eigenvalues -- 0.55704 0.55981 0.57933 0.61240 0.62066 Alpha virt. eigenvalues -- 0.64043 0.64995 0.67850 0.72206 0.74161 Alpha virt. eigenvalues -- 0.78740 0.80553 0.84665 0.86285 0.88310 Alpha virt. eigenvalues -- 0.88548 0.89226 0.90478 0.91760 0.93642 Alpha virt. eigenvalues -- 0.95248 0.96988 0.99366 1.02552 1.13163 Alpha virt. eigenvalues -- 1.15342 1.22142 1.24559 1.29300 1.42458 Alpha virt. eigenvalues -- 1.52155 1.55513 1.56337 1.63385 1.66358 Alpha virt. eigenvalues -- 1.73483 1.77621 1.82363 1.86825 1.91886 Alpha virt. eigenvalues -- 1.97191 2.03264 2.05889 2.07521 2.10069 Alpha virt. eigenvalues -- 2.10204 2.17885 2.19779 2.27042 2.27189 Alpha virt. eigenvalues -- 2.32429 2.33678 2.38863 2.52110 2.53136 Alpha virt. eigenvalues -- 2.59524 2.60997 2.77418 2.82974 2.87280 Alpha virt. eigenvalues -- 2.92558 4.14223 4.27744 4.31845 4.40364 Alpha virt. eigenvalues -- 4.43176 4.54714 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.096626 0.575849 -0.041885 -0.025137 -0.029086 0.108802 2 C 0.575849 4.718023 0.575909 -0.029075 -0.050080 -0.029086 3 C -0.041885 0.575909 5.096537 0.108786 -0.029075 -0.025137 4 C -0.025137 -0.029075 0.108786 5.096537 0.575909 -0.041885 5 C -0.029086 -0.050080 -0.029075 0.575909 4.718023 0.575849 6 C 0.108802 -0.029086 -0.025137 -0.041885 0.575849 5.096626 7 H 0.366582 -0.025942 0.005718 0.000257 0.000408 -0.008869 8 H -0.056202 0.380604 -0.056210 0.000434 -0.001402 0.000439 9 H 0.000439 -0.001402 0.000434 -0.056210 0.380604 -0.056202 10 H -0.014690 -0.001679 0.001409 -0.009744 -0.035259 0.372699 11 H -0.008869 0.000408 0.000257 0.005718 -0.025942 0.366582 12 H 0.372699 -0.035259 -0.009744 0.001409 -0.001679 -0.014690 13 H 0.005718 -0.025936 0.366574 -0.008862 0.000408 0.000257 14 H -0.009744 -0.035292 0.372691 -0.014702 -0.001683 0.001413 15 H 0.001413 -0.001683 -0.014702 0.372691 -0.035292 -0.009744 16 H 0.000257 0.000408 -0.008862 0.366574 -0.025936 0.005718 7 8 9 10 11 12 1 C 0.366582 -0.056202 0.000439 -0.014690 -0.008869 0.372699 2 C -0.025942 0.380604 -0.001402 -0.001679 0.000408 -0.035259 3 C 0.005718 -0.056210 0.000434 0.001409 0.000257 -0.009744 4 C 0.000257 0.000434 -0.056210 -0.009744 0.005718 0.001409 5 C 0.000408 -0.001402 0.380604 -0.035259 -0.025942 -0.001679 6 C -0.008869 0.000439 -0.056202 0.372699 0.366582 -0.014690 7 H 0.567297 -0.007521 0.000077 0.001115 -0.002172 -0.042044 8 H -0.007521 0.619653 -0.000458 -0.000072 0.000077 0.006183 9 H 0.000077 -0.000458 0.619653 0.006183 -0.007521 -0.000072 10 H 0.001115 -0.000072 0.006183 0.574834 -0.042044 -0.005141 11 H -0.002172 0.000077 -0.007521 -0.042044 0.567297 0.001115 12 H -0.042044 0.006183 -0.000072 -0.005141 0.001115 0.574834 13 H -0.000240 -0.007512 0.000077 -0.000011 -0.000002 -0.000054 14 H -0.000053 0.006185 -0.000072 -0.000227 -0.000011 0.005329 15 H -0.000011 -0.000072 0.006185 0.005329 -0.000053 -0.000227 16 H -0.000002 0.000077 -0.007512 -0.000054 -0.000240 -0.000011 13 14 15 16 1 C 0.005718 -0.009744 0.001413 0.000257 2 C -0.025936 -0.035292 -0.001683 0.000408 3 C 0.366574 0.372691 -0.014702 -0.008862 4 C -0.008862 -0.014702 0.372691 0.366574 5 C 0.000408 -0.001683 -0.035292 -0.025936 6 C 0.000257 0.001413 -0.009744 0.005718 7 H -0.000240 -0.000053 -0.000011 -0.000002 8 H -0.007512 0.006185 -0.000072 0.000077 9 H 0.000077 -0.000072 0.006185 -0.007512 10 H -0.000011 -0.000227 0.005329 -0.000054 11 H -0.000002 -0.000011 -0.000053 -0.000240 12 H -0.000054 0.005329 -0.000227 -0.000011 13 H 0.567296 -0.042050 0.001115 -0.002162 14 H -0.042050 0.574935 -0.005142 0.001115 15 H 0.001115 -0.005142 0.574935 -0.042050 16 H -0.002162 0.001115 -0.042050 0.567296 Mulliken atomic charges: 1 1 C -0.342774 2 C -0.015768 3 C -0.342699 4 C -0.342699 5 C -0.015768 6 C -0.342774 7 H 0.145399 8 H 0.115798 9 H 0.115798 10 H 0.147352 11 H 0.145399 12 H 0.147352 13 H 0.145383 14 H 0.147308 15 H 0.147308 16 H 0.145383 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.050023 2 C 0.100030 3 C -0.050007 4 C -0.050007 5 C 0.100030 6 C -0.050023 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.861195 2 C -0.425638 3 C -0.861418 4 C -0.861418 5 C -0.425638 6 C -0.861195 7 H 0.496047 8 H 0.400322 9 H 0.400322 10 H 0.377860 11 H 0.496047 12 H 0.377860 13 H 0.496363 14 H 0.377659 15 H 0.377659 16 H 0.496363 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.012711 2 C -0.025315 3 C 0.012604 4 C 0.012604 5 C -0.025315 6 C 0.012711 7 H 0.000000 8 H 0.000000 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= 0.00000 Electronic spatial extent (au): = 585.5464 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0512 Y= 0.0243 Z= 0.0000 Tot= 0.0566 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.4860 YY= -35.5236 ZZ= -42.6462 XY= -0.0248 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3993 YY= 2.3617 ZZ= -4.7609 XY= -0.0248 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0137 YYY= -1.6013 ZZZ= 0.0000 XYY= 0.3964 XXY= 1.4082 XXZ= 0.0000 XZZ= 1.9509 YZZ= -0.9497 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -137.2147 YYYY= -270.6004 ZZZZ= -413.3474 XXXY= -43.9595 XXXZ= 0.0000 YYYX= -42.3561 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -67.6936 XXZZ= -83.3602 YYZZ= -108.0313 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -15.9579 N-N= 2.288299858558D+02 E-N=-1.000079440727D+03 KE= 2.325247028300D+02 Symmetry A' KE= 1.161674631767D+02 Symmetry A" KE= 1.163572396533D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 90.157 21.241 122.977 0.000 0.000 117.740 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=1 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 -0.000183099 0.002394494 -0.002472835 2 6 0.002031787 -0.000955367 0.009736867 3 6 -0.001919289 -0.001362802 -0.002615524 4 6 -0.001919289 -0.001362802 0.002615524 5 6 0.002031787 -0.000955367 -0.009736867 6 6 -0.000183099 0.002394494 0.002472835 7 1 0.000229766 0.009073556 0.002897384 8 1 -0.009174046 0.004482771 0.000936368 9 1 -0.009174046 0.004482771 -0.000936368 10 1 0.008504054 -0.003032282 -0.000704822 11 1 0.000229766 0.009073556 -0.002897384 12 1 0.008504054 -0.003032282 0.000704822 13 1 -0.007058986 -0.005712016 0.002859270 14 1 0.007569812 -0.004888355 0.000765168 15 1 0.007569812 -0.004888355 -0.000765168 16 1 -0.007058986 -0.005712016 -0.002859270 ------------------------------------------------------------------- Cartesian Forces: Max 0.009736867 RMS 0.004892381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012505356 RMS 0.002969647 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01573 0.00116 0.00443 0.00493 0.00622 Eigenvalues --- 0.01015 0.01164 0.01266 0.01440 0.01468 Eigenvalues --- 0.01485 0.01619 0.01643 0.01711 0.02337 Eigenvalues --- 0.02360 0.03277 0.04486 0.05584 0.06125 Eigenvalues --- 0.07577 0.07617 0.08255 0.08716 0.08859 Eigenvalues --- 0.09428 0.09566 0.09752 0.28348 0.28824 Eigenvalues --- 0.28964 0.29082 0.29508 0.30030 0.32364 Eigenvalues --- 0.33122 0.37122 0.37903 0.38485 0.38934 Eigenvalues --- 0.40690 0.53891 Eigenvectors required to have negative eigenvalues: R10 R2 R16 R14 R22 1 -0.33811 0.33655 -0.22848 -0.22848 0.22737 R5 D51 D24 D14 D59 1 0.22737 -0.13388 0.13388 0.13346 -0.13346 RFO step: Lambda0=2.041942323D-07 Lambda=-4.52789005D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01733874 RMS(Int)= 0.00009071 Iteration 2 RMS(Cart)= 0.00005421 RMS(Int)= 0.00003419 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003419 ClnCor: largest displacement from symmetrization is 4.83D-10 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61070 0.01246 0.00000 0.02313 0.02313 2.63383 R2 4.04380 -0.00130 0.00000 0.05791 0.05788 4.10168 R3 2.02944 0.00681 0.00000 0.02328 0.02324 2.05269 R4 4.56880 0.00202 0.00000 0.05164 0.05158 4.62038 R5 4.85929 0.00273 0.00000 0.08467 0.08473 4.94402 R6 2.02997 0.00672 0.00000 0.02271 0.02275 2.05272 R7 2.61066 0.01251 0.00000 0.02272 0.02272 2.63339 R8 5.25252 0.00319 0.00000 0.10557 0.10557 5.35809 R9 2.03409 0.01022 0.00000 0.02634 0.02634 2.06043 R10 4.04392 -0.00134 0.00000 0.06046 0.06044 4.10436 R11 2.02944 0.00682 0.00000 0.02329 0.02324 2.05269 R12 2.03004 0.00671 0.00000 0.02263 0.02266 2.05270 R13 4.56842 0.00201 0.00000 0.05376 0.05370 4.62212 R14 4.86108 0.00270 0.00000 0.08536 0.08543 4.94651 R15 2.61066 0.01251 0.00000 0.02272 0.02272 2.63339 R16 4.86108 0.00270 0.00000 0.08536 0.08543 4.94651 R17 4.56842 0.00201 0.00000 0.05376 0.05370 4.62212 R18 2.03004 0.00671 0.00000 0.02263 0.02266 2.05270 R19 2.02944 0.00682 0.00000 0.02329 0.02324 2.05269 R20 2.61070 0.01246 0.00000 0.02313 0.02313 2.63383 R21 2.03409 0.01022 0.00000 0.02634 0.02634 2.06043 R22 4.85929 0.00273 0.00000 0.08467 0.08473 4.94402 R23 2.02997 0.00672 0.00000 0.02271 0.02275 2.05272 R24 2.02944 0.00681 0.00000 0.02328 0.02324 2.05269 R25 4.56880 0.00202 0.00000 0.05164 0.05158 4.62038 A1 1.80441 -0.00025 0.00000 0.00727 0.00722 1.81163 A2 2.08822 0.00085 0.00000 0.00042 0.00037 2.08858 A3 2.00907 0.00049 0.00000 0.00594 0.00588 2.01495 A4 2.02221 0.00064 0.00000 0.00804 0.00802 2.03023 A5 2.07451 0.00049 0.00000 -0.00101 -0.00102 2.07349 A6 1.93817 -0.00011 0.00000 0.00731 0.00724 1.94540 A7 1.34104 -0.00127 0.00000 0.01476 0.01471 1.35574 A8 2.00171 -0.00128 0.00000 -0.00627 -0.00629 1.99541 A9 0.73947 0.00188 0.00000 -0.00450 -0.00449 0.73498 A10 1.13495 -0.00139 0.00000 -0.00604 -0.00600 1.12895 A11 1.77080 0.00002 0.00000 -0.00944 -0.00941 1.76138 A12 2.12352 0.00102 0.00000 0.00427 0.00416 2.12769 A13 1.33718 0.00025 0.00000 -0.00727 -0.00722 1.32996 A14 2.05012 -0.00051 0.00000 -0.00490 -0.00491 2.04521 A15 1.33720 0.00025 0.00000 -0.00681 -0.00676 1.33044 A16 2.05024 -0.00052 0.00000 -0.00515 -0.00516 2.04508 A17 1.73698 -0.00031 0.00000 0.00094 0.00088 1.73786 A18 1.80439 -0.00025 0.00000 0.00681 0.00676 1.81115 A19 2.08846 0.00082 0.00000 0.00027 0.00023 2.08869 A20 2.07410 0.00051 0.00000 -0.00030 -0.00031 2.07379 A21 2.00886 0.00051 0.00000 0.00569 0.00563 2.01449 A22 2.02233 0.00063 0.00000 0.00734 0.00732 2.02965 A23 2.00148 -0.00128 0.00000 -0.00602 -0.00605 1.99544 A24 1.93903 -0.00012 0.00000 0.00638 0.00632 1.94534 A25 1.34230 -0.00127 0.00000 0.01374 0.01369 1.35599 A26 1.13461 -0.00138 0.00000 -0.00586 -0.00583 1.12878 A27 1.77036 0.00004 0.00000 -0.00946 -0.00942 1.76094 A28 0.73927 0.00188 0.00000 -0.00466 -0.00464 0.73463 A29 1.80439 -0.00025 0.00000 0.00681 0.00676 1.81115 A30 2.02233 0.00063 0.00000 0.00734 0.00732 2.02965 A31 2.00886 0.00051 0.00000 0.00569 0.00563 2.01449 A32 2.07410 0.00051 0.00000 -0.00030 -0.00031 2.07379 A33 2.08846 0.00082 0.00000 0.00027 0.00023 2.08869 A34 0.73927 0.00188 0.00000 -0.00466 -0.00464 0.73463 A35 1.77036 0.00004 0.00000 -0.00946 -0.00942 1.76094 A36 1.34230 -0.00127 0.00000 0.01374 0.01369 1.35599 A37 1.13461 -0.00138 0.00000 -0.00586 -0.00583 1.12878 A38 1.93903 -0.00012 0.00000 0.00638 0.00632 1.94534 A39 2.00148 -0.00128 0.00000 -0.00602 -0.00605 1.99544 A40 1.33720 0.00025 0.00000 -0.00681 -0.00676 1.33044 A41 1.33718 0.00025 0.00000 -0.00727 -0.00722 1.32996 A42 1.73698 -0.00031 0.00000 0.00094 0.00088 1.73786 A43 2.12352 0.00102 0.00000 0.00427 0.00416 2.12769 A44 2.05024 -0.00052 0.00000 -0.00515 -0.00516 2.04508 A45 2.05012 -0.00051 0.00000 -0.00490 -0.00491 2.04521 A46 1.80441 -0.00025 0.00000 0.00727 0.00722 1.81163 A47 2.02221 0.00064 0.00000 0.00804 0.00802 2.03023 A48 2.07451 0.00049 0.00000 -0.00101 -0.00102 2.07349 A49 2.08822 0.00085 0.00000 0.00042 0.00037 2.08858 A50 2.00907 0.00049 0.00000 0.00594 0.00588 2.01495 A51 1.77080 0.00002 0.00000 -0.00944 -0.00941 1.76138 A52 1.34104 -0.00127 0.00000 0.01476 0.01471 1.35574 A53 0.73947 0.00188 0.00000 -0.00450 -0.00449 0.73498 A54 2.00171 -0.00128 0.00000 -0.00627 -0.00629 1.99541 A55 1.13495 -0.00139 0.00000 -0.00604 -0.00600 1.12895 A56 1.93817 -0.00011 0.00000 0.00731 0.00724 1.94540 D1 1.13034 -0.00004 0.00000 -0.01699 -0.01700 1.11334 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.63880 0.00012 0.00000 0.00160 0.00160 -1.63720 D4 3.07136 0.00018 0.00000 0.00216 0.00215 3.07351 D5 1.94103 0.00022 0.00000 0.01915 0.01914 1.96017 D6 0.30222 0.00034 0.00000 0.02075 0.02074 0.32296 D7 0.69224 -0.00137 0.00000 -0.01874 -0.01876 0.67347 D8 -0.43810 -0.00132 0.00000 -0.00175 -0.00176 -0.43987 D9 -2.07691 -0.00120 0.00000 -0.00015 -0.00017 -2.07707 D10 1.51586 0.00099 0.00000 -0.02093 -0.02096 1.49490 D11 0.38553 0.00103 0.00000 -0.00395 -0.00396 0.38156 D12 -1.25328 0.00115 0.00000 -0.00235 -0.00237 -1.25564 D13 -0.60095 -0.00009 0.00000 -0.01384 -0.01385 -0.61480 D14 -1.73129 -0.00004 0.00000 0.00315 0.00315 -1.72814 D15 2.91309 0.00008 0.00000 0.00475 0.00474 2.91784 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -1.13033 0.00004 0.00000 0.01722 0.01723 -1.11310 D18 -3.07272 -0.00016 0.00000 -0.00030 -0.00029 -3.07301 D19 0.60047 0.00012 0.00000 0.01394 0.01396 0.61442 D20 -0.69207 0.00136 0.00000 0.01851 0.01853 -0.67355 D21 -1.51546 -0.00100 0.00000 0.02108 0.02109 -1.49436 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -1.94239 -0.00020 0.00000 -0.01752 -0.01752 -1.95991 D24 1.73080 0.00008 0.00000 -0.00328 -0.00327 1.72752 D25 0.43825 0.00132 0.00000 0.00128 0.00130 0.43955 D26 -0.38513 -0.00104 0.00000 0.00385 0.00387 -0.38126 D27 1.63879 -0.00012 0.00000 -0.00131 -0.00132 1.63747 D28 -0.30360 -0.00033 0.00000 -0.01884 -0.01883 -0.32243 D29 -2.91360 -0.00005 0.00000 -0.00460 -0.00459 -2.91819 D30 2.07705 0.00119 0.00000 -0.00003 -0.00002 2.07703 D31 1.25366 -0.00116 0.00000 0.00254 0.00255 1.25621 D32 2.22857 0.00091 0.00000 0.01168 0.01168 2.24025 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 -2.02725 0.00045 0.00000 0.00573 0.00573 -2.02152 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 -2.22857 -0.00091 0.00000 -0.01168 -0.01168 -2.24025 D37 2.02737 -0.00047 0.00000 -0.00595 -0.00595 2.02141 D38 -2.02737 0.00047 0.00000 0.00595 0.00595 -2.02141 D39 2.02725 -0.00045 0.00000 -0.00573 -0.00573 2.02152 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 1.13033 -0.00004 0.00000 -0.01722 -0.01723 1.11310 D44 -1.63879 0.00012 0.00000 0.00131 0.00132 -1.63747 D45 0.38513 0.00104 0.00000 -0.00385 -0.00387 0.38126 D46 1.51546 0.00100 0.00000 -0.02108 -0.02109 1.49436 D47 -1.25366 0.00116 0.00000 -0.00254 -0.00255 -1.25621 D48 -0.43825 -0.00132 0.00000 -0.00128 -0.00130 -0.43955 D49 0.69207 -0.00136 0.00000 -0.01851 -0.01853 0.67355 D50 -2.07705 -0.00119 0.00000 0.00003 0.00002 -2.07703 D51 -1.73080 -0.00008 0.00000 0.00328 0.00327 -1.72752 D52 -0.60047 -0.00012 0.00000 -0.01394 -0.01396 -0.61442 D53 2.91360 0.00005 0.00000 0.00460 0.00459 2.91819 D54 1.94239 0.00020 0.00000 0.01752 0.01752 1.95991 D55 3.07272 0.00016 0.00000 0.00030 0.00029 3.07301 D56 0.30360 0.00033 0.00000 0.01884 0.01883 0.32243 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -0.38553 -0.00103 0.00000 0.00395 0.00396 -0.38156 D59 1.73129 0.00004 0.00000 -0.00315 -0.00315 1.72814 D60 -1.94103 -0.00022 0.00000 -0.01915 -0.01914 -1.96017 D61 0.43810 0.00132 0.00000 0.00175 0.00176 0.43987 D62 -1.13034 0.00004 0.00000 0.01699 0.01700 -1.11334 D63 -1.51586 -0.00099 0.00000 0.02093 0.02096 -1.49490 D64 0.60095 0.00009 0.00000 0.01384 0.01385 0.61480 D65 -3.07136 -0.00018 0.00000 -0.00216 -0.00215 -3.07351 D66 -0.69224 0.00137 0.00000 0.01874 0.01876 -0.67347 D67 1.63880 -0.00012 0.00000 -0.00160 -0.00160 1.63720 D68 1.25328 -0.00115 0.00000 0.00235 0.00237 1.25564 D69 -2.91309 -0.00008 0.00000 -0.00475 -0.00474 -2.91784 D70 -0.30222 -0.00034 0.00000 -0.02075 -0.02074 -0.32296 D71 2.07691 0.00120 0.00000 0.00015 0.00017 2.07707 Item Value Threshold Converged? Maximum Force 0.012505 0.000450 NO RMS Force 0.002970 0.000300 NO Maximum Displacement 0.058922 0.001800 NO RMS Displacement 0.017327 0.001200 NO Predicted change in Energy=-2.438589D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.696018 1.015630 1.085258 2 6 0 -0.370156 0.181763 1.417690 3 6 0 -0.377895 -1.171685 1.085968 4 6 0 -0.377895 -1.171685 -1.085968 5 6 0 -0.370156 0.181763 -1.417690 6 6 0 0.696018 1.015630 -1.085258 7 1 0 0.636662 2.077754 1.304974 8 1 0 -1.335291 0.655541 1.598995 9 1 0 -1.335291 0.655541 -1.598995 10 1 0 1.703547 0.610129 -1.105284 11 1 0 0.636662 2.077754 -1.304974 12 1 0 1.703547 0.610129 1.105284 13 1 0 -1.254590 -1.774201 1.305709 14 1 0 0.559023 -1.720981 1.105602 15 1 0 0.559023 -1.720981 -1.105602 16 1 0 -1.254590 -1.774201 -1.305709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393762 0.000000 3 C 2.436727 1.393529 0.000000 4 C 3.263718 2.846082 2.171936 0.000000 5 C 2.845490 2.835380 2.846082 1.393529 0.000000 6 C 2.170516 2.845490 3.263718 2.436727 1.393762 7 H 1.086235 2.149690 3.411179 4.159902 3.467184 8 H 2.125984 1.090331 2.125691 3.385911 3.202552 9 H 3.385424 3.202552 3.385911 2.125691 1.090331 10 H 2.444999 3.293804 3.508397 2.740006 2.140407 11 H 2.616265 3.467184 4.159902 3.411179 2.149690 12 H 1.086253 2.140407 2.740006 3.508397 3.293804 13 H 3.411250 2.149549 1.086235 2.617583 3.467697 14 H 2.740113 2.140376 1.086244 2.445918 3.294057 15 H 3.508229 3.294057 2.445918 1.086244 2.140376 16 H 4.159898 3.467697 2.617583 1.086235 2.149549 6 7 8 9 10 6 C 0.000000 7 H 2.616265 0.000000 8 H 3.385424 2.449027 0.000000 9 H 2.125984 3.787391 3.197991 0.000000 10 H 1.086253 3.016872 4.068136 3.079018 0.000000 11 H 1.086235 2.609949 3.787391 2.449027 1.825388 12 H 2.444999 1.825388 3.079018 4.068136 2.210569 13 H 4.159898 4.291199 2.448710 3.787806 4.499833 14 H 3.508229 3.804756 3.078916 4.068308 3.410576 15 H 2.740113 4.499699 4.068308 3.078916 2.596923 16 H 3.411250 5.022953 3.787806 2.448710 3.804705 11 12 13 14 15 11 H 0.000000 12 H 3.016872 0.000000 13 H 5.022953 3.804705 0.000000 14 H 4.499699 2.596923 1.825395 0.000000 15 H 3.804756 3.410576 3.017689 2.211203 0.000000 16 H 4.291199 4.499833 2.611419 3.017689 1.825395 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.177328 -1.218381 1.085258 2 6 0 0.412217 0.000019 1.417690 3 6 0 -0.177328 1.218345 1.085968 4 6 0 -0.177328 1.218345 -1.085968 5 6 0 0.412217 0.000019 -1.417690 6 6 0 -0.177328 -1.218381 -1.085258 7 1 0 0.344052 -2.145632 1.304974 8 1 0 1.487368 0.000088 1.598995 9 1 0 1.487368 0.000088 -1.598995 10 1 0 -1.260443 -1.298423 -1.105284 11 1 0 0.344052 -2.145632 -1.304974 12 1 0 -1.260443 -1.298423 1.105284 13 1 0 0.344092 2.145568 1.305709 14 1 0 -1.260433 1.298500 1.105602 15 1 0 -1.260433 1.298500 -1.105602 16 1 0 0.344092 2.145568 -1.305709 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4515162 3.6442481 2.3144017 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.1293011708 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=19758173. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.542968320 A.U. after 14 cycles Convg = 0.9330D-08 -V/T = 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000366084 0.000103797 0.000386147 2 6 0.000580636 -0.000317034 0.001456191 3 6 -0.000306157 0.000234294 0.000560681 4 6 -0.000306157 0.000234294 -0.000560681 5 6 0.000580636 -0.000317034 -0.001456191 6 6 -0.000366084 0.000103797 -0.000386147 7 1 0.000050030 0.000495829 0.000635329 8 1 -0.000463359 0.000240204 -0.000005743 9 1 -0.000463359 0.000240204 0.000005743 10 1 0.000459170 -0.000154573 -0.000262032 11 1 0.000050030 0.000495829 -0.000635329 12 1 0.000459170 -0.000154573 0.000262032 13 1 -0.000366734 -0.000340427 0.000617628 14 1 0.000412497 -0.000262090 0.000222608 15 1 0.000412497 -0.000262090 -0.000222608 16 1 -0.000366734 -0.000340427 -0.000617628 ------------------------------------------------------------------- Cartesian Forces: Max 0.001456191 RMS 0.000477105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000626669 RMS 0.000170731 Search for a saddle point. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.01574 0.00116 0.00434 0.00493 0.00623 Eigenvalues --- 0.01015 0.01164 0.01287 0.01440 0.01468 Eigenvalues --- 0.01485 0.01619 0.01643 0.01707 0.02337 Eigenvalues --- 0.02338 0.03276 0.04486 0.05583 0.06124 Eigenvalues --- 0.07576 0.07616 0.08254 0.08715 0.08858 Eigenvalues --- 0.09427 0.09565 0.09751 0.28347 0.28823 Eigenvalues --- 0.28963 0.29017 0.29457 0.30028 0.32363 Eigenvalues --- 0.33120 0.37120 0.37831 0.38484 0.38932 Eigenvalues --- 0.40686 0.53716 Eigenvectors required to have negative eigenvalues: R10 R2 R16 R14 R5 1 0.34160 -0.33673 0.23103 0.23103 -0.22596 R22 D51 D24 R17 R13 1 -0.22596 0.13360 -0.13360 0.13323 0.13323 RFO step: Lambda0=3.147935006D-07 Lambda=-1.98411033D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00787542 RMS(Int)= 0.00003393 Iteration 2 RMS(Cart)= 0.00002439 RMS(Int)= 0.00002331 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002331 ClnCor: largest displacement from symmetrization is 8.03D-09 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63383 0.00048 0.00000 -0.00042 -0.00042 2.63341 R2 4.10168 0.00026 0.00000 0.05178 0.05178 4.15346 R3 2.05269 0.00032 0.00000 0.00156 0.00151 2.05419 R4 4.62038 0.00033 0.00000 0.03346 0.03345 4.65383 R5 4.94402 0.00050 0.00000 0.05539 0.05543 4.99945 R6 2.05272 0.00028 0.00000 0.00139 0.00138 2.05410 R7 2.63339 0.00045 0.00000 0.00024 0.00024 2.63363 R8 5.35809 0.00063 0.00000 0.03227 0.03228 5.39037 R9 2.06043 0.00051 0.00000 0.00179 0.00179 2.06222 R10 4.10436 0.00030 0.00000 0.04770 0.04770 4.15207 R11 2.05269 0.00031 0.00000 0.00158 0.00153 2.05421 R12 2.05270 0.00028 0.00000 0.00141 0.00140 2.05410 R13 4.62212 0.00033 0.00000 0.03082 0.03081 4.65293 R14 4.94651 0.00052 0.00000 0.05208 0.05211 4.99862 R15 2.63339 0.00045 0.00000 0.00024 0.00024 2.63363 R16 4.94651 0.00052 0.00000 0.05208 0.05211 4.99862 R17 4.62212 0.00033 0.00000 0.03082 0.03081 4.65293 R18 2.05270 0.00028 0.00000 0.00141 0.00140 2.05410 R19 2.05269 0.00031 0.00000 0.00158 0.00153 2.05421 R20 2.63383 0.00048 0.00000 -0.00042 -0.00042 2.63341 R21 2.06043 0.00051 0.00000 0.00179 0.00179 2.06222 R22 4.94402 0.00050 0.00000 0.05539 0.05543 4.99945 R23 2.05272 0.00028 0.00000 0.00139 0.00138 2.05410 R24 2.05269 0.00032 0.00000 0.00156 0.00151 2.05419 R25 4.62038 0.00033 0.00000 0.03346 0.03345 4.65383 A1 1.81163 0.00003 0.00000 -0.00378 -0.00377 1.80786 A2 2.08858 0.00001 0.00000 0.00070 0.00070 2.08928 A3 2.01495 0.00004 0.00000 -0.00496 -0.00494 2.01000 A4 2.03023 0.00005 0.00000 -0.00542 -0.00541 2.02482 A5 2.07349 0.00001 0.00000 0.00182 0.00180 2.07528 A6 1.94540 0.00003 0.00000 0.00284 0.00284 1.94824 A7 1.35574 0.00003 0.00000 0.00934 0.00931 1.36505 A8 1.99541 -0.00005 0.00000 0.00106 0.00104 1.99645 A9 0.73498 0.00003 0.00000 -0.00674 -0.00671 0.72827 A10 1.12895 -0.00006 0.00000 -0.00426 -0.00426 1.12469 A11 1.76138 -0.00003 0.00000 -0.00892 -0.00893 1.75246 A12 2.12769 0.00006 0.00000 0.00510 0.00511 2.13279 A13 1.32996 -0.00003 0.00000 0.00378 0.00377 1.33373 A14 2.04521 -0.00005 0.00000 -0.00073 -0.00076 2.04445 A15 1.33044 -0.00002 0.00000 0.00304 0.00304 1.33348 A16 2.04508 -0.00004 0.00000 -0.00052 -0.00055 2.04453 A17 1.73786 0.00000 0.00000 0.00414 0.00415 1.74201 A18 1.81115 0.00002 0.00000 -0.00304 -0.00304 1.80811 A19 2.08869 0.00002 0.00000 0.00048 0.00049 2.08918 A20 2.07379 0.00001 0.00000 0.00131 0.00129 2.07508 A21 2.01449 0.00003 0.00000 -0.00429 -0.00427 2.01022 A22 2.02965 0.00004 0.00000 -0.00454 -0.00454 2.02511 A23 1.99544 -0.00005 0.00000 0.00097 0.00095 1.99639 A24 1.94534 0.00002 0.00000 0.00317 0.00317 1.94851 A25 1.35599 0.00002 0.00000 0.00930 0.00927 1.36526 A26 1.12878 -0.00007 0.00000 -0.00399 -0.00400 1.12478 A27 1.76094 -0.00005 0.00000 -0.00828 -0.00829 1.75265 A28 0.73463 0.00003 0.00000 -0.00626 -0.00623 0.72839 A29 1.81115 0.00002 0.00000 -0.00304 -0.00304 1.80811 A30 2.02965 0.00004 0.00000 -0.00454 -0.00454 2.02511 A31 2.01449 0.00003 0.00000 -0.00429 -0.00427 2.01022 A32 2.07379 0.00001 0.00000 0.00131 0.00129 2.07508 A33 2.08869 0.00002 0.00000 0.00048 0.00049 2.08918 A34 0.73463 0.00003 0.00000 -0.00626 -0.00623 0.72839 A35 1.76094 -0.00005 0.00000 -0.00828 -0.00829 1.75265 A36 1.35599 0.00002 0.00000 0.00930 0.00927 1.36526 A37 1.12878 -0.00007 0.00000 -0.00399 -0.00400 1.12478 A38 1.94534 0.00002 0.00000 0.00317 0.00317 1.94851 A39 1.99544 -0.00005 0.00000 0.00097 0.00095 1.99639 A40 1.33044 -0.00002 0.00000 0.00304 0.00304 1.33348 A41 1.32996 -0.00003 0.00000 0.00378 0.00377 1.33373 A42 1.73786 0.00000 0.00000 0.00414 0.00415 1.74201 A43 2.12769 0.00006 0.00000 0.00510 0.00511 2.13279 A44 2.04508 -0.00004 0.00000 -0.00052 -0.00055 2.04453 A45 2.04521 -0.00005 0.00000 -0.00073 -0.00076 2.04445 A46 1.81163 0.00003 0.00000 -0.00378 -0.00377 1.80786 A47 2.03023 0.00005 0.00000 -0.00542 -0.00541 2.02482 A48 2.07349 0.00001 0.00000 0.00182 0.00180 2.07528 A49 2.08858 0.00001 0.00000 0.00070 0.00070 2.08928 A50 2.01495 0.00004 0.00000 -0.00496 -0.00494 2.01000 A51 1.76138 -0.00003 0.00000 -0.00892 -0.00893 1.75246 A52 1.35574 0.00003 0.00000 0.00934 0.00931 1.36505 A53 0.73498 0.00003 0.00000 -0.00674 -0.00671 0.72827 A54 1.99541 -0.00005 0.00000 0.00106 0.00104 1.99645 A55 1.12895 -0.00006 0.00000 -0.00426 -0.00426 1.12469 A56 1.94540 0.00003 0.00000 0.00284 0.00284 1.94824 D1 1.11334 -0.00008 0.00000 0.00411 0.00412 1.11746 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.63720 0.00000 0.00000 -0.00677 -0.00678 -1.64399 D4 3.07351 0.00000 0.00000 0.00715 0.00716 3.08068 D5 1.96017 0.00008 0.00000 0.00304 0.00305 1.96322 D6 0.32296 0.00008 0.00000 -0.00374 -0.00373 0.31923 D7 0.67347 -0.00012 0.00000 0.00800 0.00799 0.68146 D8 -0.43987 -0.00004 0.00000 0.00389 0.00387 -0.43600 D9 -2.07707 -0.00004 0.00000 -0.00289 -0.00291 -2.07998 D10 1.49490 -0.00007 0.00000 -0.00181 -0.00174 1.49316 D11 0.38156 0.00002 0.00000 -0.00592 -0.00586 0.37570 D12 -1.25564 0.00002 0.00000 -0.01270 -0.01264 -1.26828 D13 -0.61480 -0.00008 0.00000 0.01461 0.01461 -0.60019 D14 -1.72814 0.00001 0.00000 0.01050 0.01050 -1.71765 D15 2.91784 0.00001 0.00000 0.00373 0.00371 2.92155 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -1.11310 0.00008 0.00000 -0.00448 -0.00448 -1.11758 D18 -3.07301 0.00002 0.00000 -0.00824 -0.00825 -3.08126 D19 0.61442 0.00006 0.00000 -0.01406 -0.01405 0.60037 D20 -0.67355 0.00012 0.00000 -0.00788 -0.00787 -0.68142 D21 -1.49436 0.00007 0.00000 0.00106 0.00100 -1.49336 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -1.95991 -0.00007 0.00000 -0.00376 -0.00377 -1.96368 D24 1.72752 -0.00003 0.00000 -0.00958 -0.00957 1.71795 D25 0.43955 0.00004 0.00000 -0.00340 -0.00339 0.43617 D26 -0.38126 -0.00001 0.00000 0.00554 0.00549 -0.37578 D27 1.63747 0.00000 0.00000 0.00636 0.00637 1.64385 D28 -0.32243 -0.00007 0.00000 0.00260 0.00260 -0.31983 D29 -2.91819 -0.00003 0.00000 -0.00322 -0.00320 -2.92139 D30 2.07703 0.00003 0.00000 0.00296 0.00298 2.08001 D31 1.25621 -0.00001 0.00000 0.01190 0.01186 1.26807 D32 2.24025 0.00009 0.00000 0.00240 0.00242 2.24267 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 -2.02152 0.00005 0.00000 0.00128 0.00129 -2.02023 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 -2.24025 -0.00009 0.00000 -0.00240 -0.00242 -2.24267 D37 2.02141 -0.00004 0.00000 -0.00112 -0.00113 2.02029 D38 -2.02141 0.00004 0.00000 0.00112 0.00113 -2.02029 D39 2.02152 -0.00005 0.00000 -0.00128 -0.00129 2.02023 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 1.11310 -0.00008 0.00000 0.00448 0.00448 1.11758 D44 -1.63747 0.00000 0.00000 -0.00636 -0.00637 -1.64385 D45 0.38126 0.00001 0.00000 -0.00554 -0.00549 0.37578 D46 1.49436 -0.00007 0.00000 -0.00106 -0.00100 1.49336 D47 -1.25621 0.00001 0.00000 -0.01190 -0.01186 -1.26807 D48 -0.43955 -0.00004 0.00000 0.00340 0.00339 -0.43617 D49 0.67355 -0.00012 0.00000 0.00788 0.00787 0.68142 D50 -2.07703 -0.00003 0.00000 -0.00296 -0.00298 -2.08001 D51 -1.72752 0.00003 0.00000 0.00958 0.00957 -1.71795 D52 -0.61442 -0.00006 0.00000 0.01406 0.01405 -0.60037 D53 2.91819 0.00003 0.00000 0.00322 0.00320 2.92139 D54 1.95991 0.00007 0.00000 0.00376 0.00377 1.96368 D55 3.07301 -0.00002 0.00000 0.00824 0.00825 3.08126 D56 0.32243 0.00007 0.00000 -0.00260 -0.00260 0.31983 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -0.38156 -0.00002 0.00000 0.00592 0.00586 -0.37570 D59 1.72814 -0.00001 0.00000 -0.01050 -0.01050 1.71765 D60 -1.96017 -0.00008 0.00000 -0.00304 -0.00305 -1.96322 D61 0.43987 0.00004 0.00000 -0.00389 -0.00387 0.43600 D62 -1.11334 0.00008 0.00000 -0.00411 -0.00412 -1.11746 D63 -1.49490 0.00007 0.00000 0.00181 0.00174 -1.49316 D64 0.61480 0.00008 0.00000 -0.01461 -0.01461 0.60019 D65 -3.07351 0.00000 0.00000 -0.00715 -0.00716 -3.08068 D66 -0.67347 0.00012 0.00000 -0.00800 -0.00799 -0.68146 D67 1.63720 0.00000 0.00000 0.00677 0.00678 1.64399 D68 1.25564 -0.00002 0.00000 0.01270 0.01264 1.26828 D69 -2.91784 -0.00001 0.00000 -0.00373 -0.00371 -2.92155 D70 -0.32296 -0.00008 0.00000 0.00374 0.00373 -0.31923 D71 2.07707 0.00004 0.00000 0.00289 0.00291 2.07998 Item Value Threshold Converged? Maximum Force 0.000627 0.000450 NO RMS Force 0.000171 0.000300 YES Maximum Displacement 0.034857 0.001800 NO RMS Displacement 0.007880 0.001200 NO Predicted change in Energy=-1.016202D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.696348 1.017282 1.098959 2 6 0 -0.369654 0.181529 1.426232 3 6 0 -0.379087 -1.173034 1.098590 4 6 0 -0.379087 -1.173034 -1.098590 5 6 0 -0.369654 0.181529 -1.426232 6 6 0 0.696348 1.017282 -1.098959 7 1 0 0.636907 2.079225 1.323420 8 1 0 -1.334887 0.655497 1.612162 9 1 0 -1.334887 0.655497 -1.612162 10 1 0 1.704782 0.611762 -1.110909 11 1 0 0.636907 2.079225 -1.323420 12 1 0 1.704782 0.611762 1.110909 13 1 0 -1.255588 -1.775443 1.323333 14 1 0 0.558497 -1.722870 1.110746 15 1 0 0.558497 -1.722870 -1.110746 16 1 0 -1.255588 -1.775443 -1.323333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393540 0.000000 3 C 2.440091 1.393656 0.000000 4 C 3.283788 2.865249 2.197179 0.000000 5 C 2.865559 2.852463 2.865249 1.393656 0.000000 6 C 2.197917 2.865559 3.283788 2.440091 1.393540 7 H 1.087031 2.150578 3.414671 4.180378 3.489269 8 H 2.126072 1.091279 2.126226 3.406649 3.223067 9 H 3.406902 3.223067 3.406649 2.126226 1.091279 10 H 2.462702 3.305370 3.522767 2.743749 2.141918 11 H 2.645595 3.489269 4.180378 3.414671 2.150578 12 H 1.086981 2.141918 2.743749 3.522767 3.305370 13 H 3.414632 2.150629 1.087042 2.645158 3.489230 14 H 2.743643 2.141899 1.086982 2.462224 3.305216 15 H 3.522816 3.305216 2.462224 1.086982 2.141899 16 H 4.180534 3.489230 2.645158 1.087042 2.150629 6 7 8 9 10 6 C 0.000000 7 H 2.645595 0.000000 8 H 3.406902 2.449151 0.000000 9 H 2.126072 3.812166 3.224325 0.000000 10 H 1.086981 3.036406 4.081252 3.081031 0.000000 11 H 1.087031 2.646840 3.812166 2.449151 1.827283 12 H 2.462702 1.827283 3.081031 4.081252 2.221819 13 H 4.180534 4.294182 2.449322 3.812203 4.515315 14 H 3.522816 3.808845 3.081063 4.081147 3.420560 15 H 2.743643 4.515222 4.081147 3.081063 2.600861 16 H 3.414632 5.044333 3.812203 2.449322 3.808892 11 12 13 14 15 11 H 0.000000 12 H 3.036406 0.000000 13 H 5.044333 3.808892 0.000000 14 H 4.515222 2.600861 1.827255 0.000000 15 H 3.808845 3.420560 3.036183 2.221492 0.000000 16 H 4.294182 4.515315 2.646667 3.036183 1.827255 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.176951 -1.220034 1.098959 2 6 0 0.411586 -0.000006 1.426232 3 6 0 -0.176951 1.220057 1.098590 4 6 0 -0.176951 1.220057 -1.098590 5 6 0 0.411586 -0.000006 -1.426232 6 6 0 -0.176951 -1.220034 -1.098959 7 1 0 0.344442 -2.147075 1.323420 8 1 0 1.486909 -0.000045 1.612162 9 1 0 1.486909 -0.000045 -1.612162 10 1 0 -1.260885 -1.300477 -1.110909 11 1 0 0.344442 -2.147075 -1.323420 12 1 0 -1.260885 -1.300477 1.110909 13 1 0 0.344326 2.147107 1.323333 14 1 0 -1.260893 1.300384 1.110746 15 1 0 -1.260893 1.300384 -1.110746 16 1 0 0.344326 2.147107 -1.323333 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4426279 3.5855267 2.2878859 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.3498475992 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=19758173. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543086387 A.U. after 10 cycles Convg = 0.9990D-08 -V/T = 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000051551 -0.000084652 0.000242103 2 6 0.000035623 0.000009469 0.000250889 3 6 0.000033860 0.000076189 0.000166374 4 6 0.000033860 0.000076189 -0.000166374 5 6 0.000035623 0.000009469 -0.000250889 6 6 -0.000051551 -0.000084652 -0.000242103 7 1 0.000001775 -0.000031447 0.000101746 8 1 0.000081150 -0.000046793 -0.000044972 9 1 0.000081150 -0.000046793 0.000044972 10 1 -0.000067786 0.000023993 -0.000043893 11 1 0.000001775 -0.000031447 -0.000101746 12 1 -0.000067786 0.000023993 0.000043893 13 1 0.000028837 0.000020130 0.000094002 14 1 -0.000061908 0.000033111 0.000061193 15 1 -0.000061908 0.000033111 -0.000061193 16 1 0.000028837 0.000020130 -0.000094002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000250889 RMS 0.000094727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000138666 RMS 0.000038651 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.01575 0.00116 0.00377 0.00493 0.00621 Eigenvalues --- 0.01015 0.01164 0.01259 0.01440 0.01468 Eigenvalues --- 0.01485 0.01619 0.01643 0.01662 0.02298 Eigenvalues --- 0.02337 0.03277 0.04486 0.05583 0.06122 Eigenvalues --- 0.07576 0.07616 0.08254 0.08715 0.08858 Eigenvalues --- 0.09427 0.09565 0.09749 0.28346 0.28821 Eigenvalues --- 0.28961 0.29015 0.29449 0.30025 0.32360 Eigenvalues --- 0.33117 0.37119 0.37827 0.38485 0.38930 Eigenvalues --- 0.40684 0.53687 Eigenvectors required to have negative eigenvalues: R2 R10 R5 R22 R16 1 0.33925 -0.33918 0.22910 0.22910 -0.22889 R14 D14 D59 D51 D24 1 -0.22889 0.13332 -0.13332 -0.13326 0.13326 RFO step: Lambda0=5.528001769D-08 Lambda=-1.26247731D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00220771 RMS(Int)= 0.00000362 Iteration 2 RMS(Cart)= 0.00000276 RMS(Int)= 0.00000256 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000256 ClnCor: largest displacement from symmetrization is 5.76D-09 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63341 -0.00014 0.00000 -0.00057 -0.00057 2.63284 R2 4.15346 0.00012 0.00000 0.01574 0.01573 4.16920 R3 2.05419 -0.00005 0.00000 -0.00009 -0.00009 2.05410 R4 4.65383 0.00005 0.00000 0.01030 0.01030 4.66413 R5 4.99945 0.00009 0.00000 0.01541 0.01541 5.01486 R6 2.05410 -0.00008 0.00000 -0.00023 -0.00023 2.05386 R7 2.63363 -0.00012 0.00000 -0.00078 -0.00078 2.63285 R8 5.39037 0.00014 0.00000 0.00796 0.00796 5.39834 R9 2.06222 -0.00010 0.00000 -0.00024 -0.00024 2.06198 R10 4.15207 0.00010 0.00000 0.01709 0.01709 4.16916 R11 2.05421 -0.00004 0.00000 -0.00011 -0.00012 2.05409 R12 2.05410 -0.00007 0.00000 -0.00023 -0.00024 2.05386 R13 4.65293 0.00005 0.00000 0.01111 0.01111 4.66404 R14 4.99862 0.00008 0.00000 0.01608 0.01609 5.01471 R15 2.63363 -0.00012 0.00000 -0.00078 -0.00078 2.63285 R16 4.99862 0.00008 0.00000 0.01608 0.01609 5.01471 R17 4.65293 0.00005 0.00000 0.01111 0.01111 4.66404 R18 2.05410 -0.00007 0.00000 -0.00023 -0.00024 2.05386 R19 2.05421 -0.00004 0.00000 -0.00011 -0.00012 2.05409 R20 2.63341 -0.00014 0.00000 -0.00057 -0.00057 2.63284 R21 2.06222 -0.00010 0.00000 -0.00024 -0.00024 2.06198 R22 4.99945 0.00009 0.00000 0.01541 0.01541 5.01486 R23 2.05410 -0.00008 0.00000 -0.00023 -0.00023 2.05386 R24 2.05419 -0.00005 0.00000 -0.00009 -0.00009 2.05410 R25 4.65383 0.00005 0.00000 0.01030 0.01030 4.66413 A1 1.80786 0.00002 0.00000 -0.00147 -0.00147 1.80640 A2 2.08928 -0.00001 0.00000 0.00029 0.00029 2.08957 A3 2.01000 0.00000 0.00000 -0.00183 -0.00182 2.00818 A4 2.02482 0.00000 0.00000 -0.00203 -0.00203 2.02278 A5 2.07528 -0.00001 0.00000 0.00058 0.00058 2.07586 A6 1.94824 0.00000 0.00000 0.00032 0.00032 1.94856 A7 1.36505 0.00002 0.00000 0.00206 0.00205 1.36711 A8 1.99645 0.00002 0.00000 0.00062 0.00062 1.99707 A9 0.72827 -0.00003 0.00000 -0.00204 -0.00203 0.72623 A10 1.12469 0.00001 0.00000 -0.00089 -0.00089 1.12379 A11 1.75246 -0.00001 0.00000 -0.00236 -0.00236 1.75010 A12 2.13279 -0.00003 0.00000 0.00122 0.00122 2.13401 A13 1.33373 -0.00002 0.00000 0.00147 0.00147 1.33520 A14 2.04445 0.00001 0.00000 0.00011 0.00011 2.04455 A15 1.33348 -0.00002 0.00000 0.00171 0.00171 1.33519 A16 2.04453 0.00001 0.00000 0.00002 0.00001 2.04454 A17 1.74201 0.00001 0.00000 0.00046 0.00047 1.74248 A18 1.80811 0.00002 0.00000 -0.00171 -0.00171 1.80640 A19 2.08918 -0.00002 0.00000 0.00040 0.00040 2.08958 A20 2.07508 0.00000 0.00000 0.00080 0.00080 2.07588 A21 2.01022 0.00001 0.00000 -0.00203 -0.00203 2.00819 A22 2.02511 0.00000 0.00000 -0.00232 -0.00232 2.02279 A23 1.99639 0.00001 0.00000 0.00070 0.00070 1.99709 A24 1.94851 0.00000 0.00000 0.00000 0.00000 1.94851 A25 1.36526 0.00002 0.00000 0.00177 0.00176 1.36703 A26 1.12478 0.00002 0.00000 -0.00103 -0.00103 1.12375 A27 1.75265 -0.00001 0.00000 -0.00258 -0.00258 1.75008 A28 0.72839 -0.00003 0.00000 -0.00214 -0.00214 0.72626 A29 1.80811 0.00002 0.00000 -0.00171 -0.00171 1.80640 A30 2.02511 0.00000 0.00000 -0.00232 -0.00232 2.02279 A31 2.01022 0.00001 0.00000 -0.00203 -0.00203 2.00819 A32 2.07508 0.00000 0.00000 0.00080 0.00080 2.07588 A33 2.08918 -0.00002 0.00000 0.00040 0.00040 2.08958 A34 0.72839 -0.00003 0.00000 -0.00214 -0.00214 0.72626 A35 1.75265 -0.00001 0.00000 -0.00258 -0.00258 1.75008 A36 1.36526 0.00002 0.00000 0.00177 0.00176 1.36703 A37 1.12478 0.00002 0.00000 -0.00103 -0.00103 1.12375 A38 1.94851 0.00000 0.00000 0.00000 0.00000 1.94851 A39 1.99639 0.00001 0.00000 0.00070 0.00070 1.99709 A40 1.33348 -0.00002 0.00000 0.00171 0.00171 1.33519 A41 1.33373 -0.00002 0.00000 0.00147 0.00147 1.33520 A42 1.74201 0.00001 0.00000 0.00046 0.00047 1.74248 A43 2.13279 -0.00003 0.00000 0.00122 0.00122 2.13401 A44 2.04453 0.00001 0.00000 0.00002 0.00001 2.04454 A45 2.04445 0.00001 0.00000 0.00011 0.00011 2.04455 A46 1.80786 0.00002 0.00000 -0.00147 -0.00147 1.80640 A47 2.02482 0.00000 0.00000 -0.00203 -0.00203 2.02278 A48 2.07528 -0.00001 0.00000 0.00058 0.00058 2.07586 A49 2.08928 -0.00001 0.00000 0.00029 0.00029 2.08957 A50 2.01000 0.00000 0.00000 -0.00183 -0.00182 2.00818 A51 1.75246 -0.00001 0.00000 -0.00236 -0.00236 1.75010 A52 1.36505 0.00002 0.00000 0.00206 0.00205 1.36711 A53 0.72827 -0.00003 0.00000 -0.00204 -0.00203 0.72623 A54 1.99645 0.00002 0.00000 0.00062 0.00062 1.99707 A55 1.12469 0.00001 0.00000 -0.00089 -0.00089 1.12379 A56 1.94824 0.00000 0.00000 0.00032 0.00032 1.94856 D1 1.11746 -0.00002 0.00000 0.00275 0.00275 1.12021 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.64399 0.00000 0.00000 -0.00124 -0.00124 -1.64522 D4 3.08068 -0.00001 0.00000 0.00263 0.00263 3.08330 D5 1.96322 0.00001 0.00000 -0.00012 -0.00012 1.96310 D6 0.31923 0.00001 0.00000 -0.00136 -0.00136 0.31787 D7 0.68146 0.00000 0.00000 0.00417 0.00417 0.68563 D8 -0.43600 0.00002 0.00000 0.00142 0.00142 -0.43458 D9 -2.07998 0.00002 0.00000 0.00018 0.00018 -2.07980 D10 1.49316 -0.00003 0.00000 0.00108 0.00109 1.49425 D11 0.37570 -0.00001 0.00000 -0.00167 -0.00166 0.37404 D12 -1.26828 -0.00001 0.00000 -0.00290 -0.00290 -1.27118 D13 -0.60019 -0.00001 0.00000 0.00584 0.00584 -0.59435 D14 -1.71765 0.00001 0.00000 0.00309 0.00309 -1.71456 D15 2.92155 0.00001 0.00000 0.00185 0.00185 2.92340 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -1.11758 0.00002 0.00000 -0.00263 -0.00263 -1.12021 D18 -3.08126 0.00001 0.00000 -0.00197 -0.00198 -3.08324 D19 0.60037 0.00002 0.00000 -0.00605 -0.00605 0.59432 D20 -0.68142 0.00000 0.00000 -0.00421 -0.00420 -0.68562 D21 -1.49336 0.00003 0.00000 -0.00090 -0.00091 -1.49427 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -1.96368 -0.00001 0.00000 0.00065 0.00065 -1.96303 D24 1.71795 0.00000 0.00000 -0.00343 -0.00343 1.71453 D25 0.43617 -0.00002 0.00000 -0.00158 -0.00158 0.43459 D26 -0.37578 0.00001 0.00000 0.00172 0.00172 -0.37406 D27 1.64385 0.00000 0.00000 0.00138 0.00138 1.64522 D28 -0.31983 -0.00001 0.00000 0.00203 0.00203 -0.31781 D29 -2.92139 0.00000 0.00000 -0.00205 -0.00205 -2.92343 D30 2.08001 -0.00002 0.00000 -0.00020 -0.00020 2.07981 D31 1.26807 0.00001 0.00000 0.00310 0.00309 1.27116 D32 2.24267 -0.00002 0.00000 -0.00020 -0.00019 2.24248 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 -2.02023 -0.00001 0.00000 -0.00014 -0.00013 -2.02036 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 -2.24267 0.00002 0.00000 0.00020 0.00019 -2.24248 D37 2.02029 0.00001 0.00000 0.00006 0.00006 2.02035 D38 -2.02029 -0.00001 0.00000 -0.00006 -0.00006 -2.02035 D39 2.02023 0.00001 0.00000 0.00014 0.00013 2.02036 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 1.11758 -0.00002 0.00000 0.00263 0.00263 1.12021 D44 -1.64385 0.00000 0.00000 -0.00138 -0.00138 -1.64522 D45 0.37578 -0.00001 0.00000 -0.00172 -0.00172 0.37406 D46 1.49336 -0.00003 0.00000 0.00090 0.00091 1.49427 D47 -1.26807 -0.00001 0.00000 -0.00310 -0.00309 -1.27116 D48 -0.43617 0.00002 0.00000 0.00158 0.00158 -0.43459 D49 0.68142 0.00000 0.00000 0.00421 0.00420 0.68562 D50 -2.08001 0.00002 0.00000 0.00020 0.00020 -2.07981 D51 -1.71795 0.00000 0.00000 0.00343 0.00343 -1.71453 D52 -0.60037 -0.00002 0.00000 0.00605 0.00605 -0.59432 D53 2.92139 0.00000 0.00000 0.00205 0.00205 2.92343 D54 1.96368 0.00001 0.00000 -0.00065 -0.00065 1.96303 D55 3.08126 -0.00001 0.00000 0.00197 0.00198 3.08324 D56 0.31983 0.00001 0.00000 -0.00203 -0.00203 0.31781 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -0.37570 0.00001 0.00000 0.00167 0.00166 -0.37404 D59 1.71765 -0.00001 0.00000 -0.00309 -0.00309 1.71456 D60 -1.96322 -0.00001 0.00000 0.00012 0.00012 -1.96310 D61 0.43600 -0.00002 0.00000 -0.00142 -0.00142 0.43458 D62 -1.11746 0.00002 0.00000 -0.00275 -0.00275 -1.12021 D63 -1.49316 0.00003 0.00000 -0.00108 -0.00109 -1.49425 D64 0.60019 0.00001 0.00000 -0.00584 -0.00584 0.59435 D65 -3.08068 0.00001 0.00000 -0.00263 -0.00263 -3.08330 D66 -0.68146 0.00000 0.00000 -0.00417 -0.00417 -0.68563 D67 1.64399 0.00000 0.00000 0.00124 0.00124 1.64522 D68 1.26828 0.00001 0.00000 0.00290 0.00290 1.27118 D69 -2.92155 -0.00001 0.00000 -0.00185 -0.00185 -2.92340 D70 -0.31923 -0.00001 0.00000 0.00136 0.00136 -0.31787 D71 2.07998 -0.00002 0.00000 -0.00018 -0.00018 2.07980 Item Value Threshold Converged? Maximum Force 0.000139 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.009127 0.001800 NO RMS Displacement 0.002208 0.001200 NO Predicted change in Energy=-6.301178D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.696405 1.017395 1.103122 2 6 0 -0.369808 0.181606 1.428339 3 6 0 -0.379081 -1.173117 1.103111 4 6 0 -0.379081 -1.173117 -1.103111 5 6 0 -0.369808 0.181606 -1.428339 6 6 0 0.696405 1.017395 -1.103122 7 1 0 0.637023 2.079152 1.328242 8 1 0 -1.334878 0.655425 1.614749 9 1 0 -1.334878 0.655425 -1.614749 10 1 0 1.704634 0.611641 -1.112870 11 1 0 0.637023 2.079152 -1.328242 12 1 0 1.704634 0.611641 1.112870 13 1 0 -1.255496 -1.775424 1.328163 14 1 0 0.558517 -1.722729 1.112824 15 1 0 0.558517 -1.722729 -1.112824 16 1 0 -1.255496 -1.775424 -1.328163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393240 0.000000 3 C 2.440289 1.393246 0.000000 4 C 3.289753 2.871167 2.206222 0.000000 5 C 2.871175 2.856678 2.871167 1.393246 0.000000 6 C 2.206243 2.871175 3.289753 2.440289 1.393240 7 H 1.086983 2.150443 3.414733 4.185832 3.494728 8 H 2.125769 1.091152 2.125767 3.412312 3.227421 9 H 3.412323 3.227421 3.412312 2.125767 1.091152 10 H 2.468153 3.308471 3.526727 2.743597 2.141906 11 H 2.653749 3.494728 4.185832 3.414733 2.150443 12 H 1.086857 2.141906 2.743597 3.526727 3.308471 13 H 3.414732 2.150453 1.086980 2.653671 3.494669 14 H 2.743608 2.141922 1.086857 2.468103 3.308442 15 H 3.526713 3.308442 2.468103 1.086857 2.141922 16 H 4.185797 3.494669 2.653671 1.086980 2.150453 6 7 8 9 10 6 C 0.000000 7 H 2.653749 0.000000 8 H 3.412323 2.448975 0.000000 9 H 2.125769 3.817929 3.229497 0.000000 10 H 1.086857 3.041777 4.084171 3.080980 0.000000 11 H 1.086983 2.656483 3.817929 2.448975 1.827502 12 H 2.468153 1.827502 3.080980 4.084171 2.225739 13 H 4.185797 4.294110 2.448971 3.817860 4.518749 14 H 3.526713 3.808788 3.080988 4.084141 3.422949 15 H 2.743608 4.518767 4.084141 3.080988 2.600552 16 H 3.414732 5.049343 3.817860 2.448971 3.808780 11 12 13 14 15 11 H 0.000000 12 H 3.041777 0.000000 13 H 5.049343 3.808780 0.000000 14 H 4.518767 2.600552 1.827509 0.000000 15 H 3.808788 3.422949 3.041683 2.225647 0.000000 16 H 4.294110 4.518749 2.656326 3.041683 1.827509 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.177001 -1.220145 1.103122 2 6 0 0.411730 -0.000002 1.428339 3 6 0 -0.177001 1.220144 1.103111 4 6 0 -0.177001 1.220144 -1.103111 5 6 0 0.411730 -0.000002 -1.428339 6 6 0 -0.177001 -1.220145 -1.103122 7 1 0 0.344241 -2.147054 1.328242 8 1 0 1.486841 0.000004 1.614749 9 1 0 1.486841 0.000004 -1.614749 10 1 0 -1.260856 -1.300270 -1.112870 11 1 0 0.344241 -2.147054 -1.328242 12 1 0 -1.260856 -1.300270 1.112870 13 1 0 0.344259 2.147056 1.328163 14 1 0 -1.260856 1.300281 1.112824 15 1 0 -1.260856 1.300281 -1.112824 16 1 0 0.344259 2.147056 -1.328163 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4421640 3.5680003 2.2806676 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1554650138 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") 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. Keep R1 ints in memory in canonical form, NReq=19758173. SCF Done: E(RB3LYP) = -234.543093044 A.U. after 8 cycles Convg = 0.7777D-08 -V/T = 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000007125 -0.000007537 0.000011123 2 6 -0.000020469 0.000004607 0.000022038 3 6 0.000011376 0.000004319 0.000006167 4 6 0.000011376 0.000004319 -0.000006167 5 6 -0.000020469 0.000004607 -0.000022038 6 6 0.000007125 -0.000007537 -0.000011123 7 1 -0.000001010 -0.000002794 0.000004599 8 1 0.000015977 -0.000007389 -0.000001907 9 1 0.000015977 -0.000007389 0.000001907 10 1 -0.000007171 0.000002024 -0.000003818 11 1 -0.000001010 -0.000002794 -0.000004599 12 1 -0.000007171 0.000002024 0.000003818 13 1 0.000001184 0.000001407 0.000008747 14 1 -0.000007012 0.000005363 0.000007310 15 1 -0.000007012 0.000005363 -0.000007310 16 1 0.000001184 0.000001407 -0.000008747 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022038 RMS 0.000009056 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000017665 RMS 0.000003621 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.01575 0.00116 0.00366 0.00493 0.00619 Eigenvalues --- 0.01015 0.01164 0.01259 0.01440 0.01467 Eigenvalues --- 0.01485 0.01619 0.01643 0.01660 0.02302 Eigenvalues --- 0.02337 0.03277 0.04486 0.05583 0.06120 Eigenvalues --- 0.07576 0.07616 0.08253 0.08715 0.08858 Eigenvalues --- 0.09427 0.09565 0.09747 0.28345 0.28820 Eigenvalues --- 0.28959 0.29007 0.29434 0.30024 0.32359 Eigenvalues --- 0.33116 0.37119 0.37813 0.38484 0.38930 Eigenvalues --- 0.40683 0.53660 Eigenvectors required to have negative eigenvalues: R2 R10 R5 R22 R16 1 -0.33950 0.33880 -0.22941 -0.22941 0.22883 R14 D14 D59 D51 D24 1 0.22883 -0.13348 0.13348 0.13324 -0.13324 RFO step: Lambda0=4.814212050D-11 Lambda=-5.85271488D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00015554 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.01D-08 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63284 -0.00001 0.00000 -0.00003 -0.00003 2.63282 R2 4.16920 0.00001 0.00000 0.00101 0.00101 4.17020 R3 2.05410 0.00000 0.00000 -0.00001 -0.00001 2.05409 R4 4.66413 0.00000 0.00000 0.00066 0.00066 4.66480 R5 5.01486 0.00000 0.00000 0.00095 0.00095 5.01581 R6 2.05386 -0.00001 0.00000 -0.00003 -0.00003 2.05384 R7 2.63285 -0.00001 0.00000 -0.00004 -0.00004 2.63281 R8 5.39834 0.00001 0.00000 0.00060 0.00060 5.39894 R9 2.06198 -0.00002 0.00000 -0.00005 -0.00005 2.06193 R10 4.16916 0.00001 0.00000 0.00106 0.00106 4.17022 R11 2.05409 0.00000 0.00000 0.00000 0.00000 2.05409 R12 2.05386 -0.00001 0.00000 -0.00003 -0.00003 2.05384 R13 4.66404 0.00000 0.00000 0.00076 0.00076 4.66480 R14 5.01471 0.00001 0.00000 0.00110 0.00110 5.01581 R15 2.63285 -0.00001 0.00000 -0.00004 -0.00004 2.63281 R16 5.01471 0.00001 0.00000 0.00110 0.00110 5.01581 R17 4.66404 0.00000 0.00000 0.00076 0.00076 4.66480 R18 2.05386 -0.00001 0.00000 -0.00003 -0.00003 2.05384 R19 2.05409 0.00000 0.00000 0.00000 0.00000 2.05409 R20 2.63284 -0.00001 0.00000 -0.00003 -0.00003 2.63282 R21 2.06198 -0.00002 0.00000 -0.00005 -0.00005 2.06193 R22 5.01486 0.00000 0.00000 0.00095 0.00095 5.01581 R23 2.05386 -0.00001 0.00000 -0.00003 -0.00003 2.05384 R24 2.05410 0.00000 0.00000 -0.00001 -0.00001 2.05409 R25 4.66413 0.00000 0.00000 0.00066 0.00066 4.66480 A1 1.80640 0.00000 0.00000 -0.00008 -0.00008 1.80632 A2 2.08957 0.00000 0.00000 0.00002 0.00002 2.08959 A3 2.00818 0.00000 0.00000 -0.00011 -0.00011 2.00807 A4 2.02278 0.00000 0.00000 -0.00011 -0.00011 2.02267 A5 2.07586 0.00000 0.00000 0.00003 0.00003 2.07589 A6 1.94856 0.00000 0.00000 0.00000 0.00000 1.94856 A7 1.36711 0.00000 0.00000 0.00010 0.00010 1.36721 A8 1.99707 0.00000 0.00000 0.00005 0.00005 1.99712 A9 0.72623 0.00000 0.00000 -0.00013 -0.00013 0.72611 A10 1.12379 0.00000 0.00000 -0.00005 -0.00005 1.12374 A11 1.75010 0.00000 0.00000 -0.00014 -0.00014 1.74996 A12 2.13401 -0.00001 0.00000 0.00001 0.00001 2.13402 A13 1.33520 0.00000 0.00000 0.00008 0.00008 1.33527 A14 2.04455 0.00000 0.00000 0.00004 0.00004 2.04459 A15 1.33519 0.00000 0.00000 0.00009 0.00009 1.33528 A16 2.04454 0.00000 0.00000 0.00005 0.00005 2.04459 A17 1.74248 0.00000 0.00000 0.00009 0.00009 1.74256 A18 1.80640 0.00000 0.00000 -0.00009 -0.00009 1.80632 A19 2.08958 0.00000 0.00000 0.00001 0.00001 2.08959 A20 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A21 2.00819 0.00000 0.00000 -0.00012 -0.00012 2.00807 A22 2.02279 0.00000 0.00000 -0.00013 -0.00013 2.02267 A23 1.99709 0.00000 0.00000 0.00004 0.00004 1.99713 A24 1.94851 0.00000 0.00000 0.00005 0.00005 1.94856 A25 1.36703 0.00000 0.00000 0.00018 0.00018 1.36721 A26 1.12375 0.00000 0.00000 -0.00002 -0.00002 1.12374 A27 1.75008 0.00000 0.00000 -0.00013 -0.00013 1.74995 A28 0.72626 0.00000 0.00000 -0.00015 -0.00015 0.72611 A29 1.80640 0.00000 0.00000 -0.00009 -0.00009 1.80632 A30 2.02279 0.00000 0.00000 -0.00013 -0.00013 2.02267 A31 2.00819 0.00000 0.00000 -0.00012 -0.00012 2.00807 A32 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A33 2.08958 0.00000 0.00000 0.00001 0.00001 2.08959 A34 0.72626 0.00000 0.00000 -0.00015 -0.00015 0.72611 A35 1.75008 0.00000 0.00000 -0.00013 -0.00013 1.74995 A36 1.36703 0.00000 0.00000 0.00018 0.00018 1.36721 A37 1.12375 0.00000 0.00000 -0.00002 -0.00002 1.12374 A38 1.94851 0.00000 0.00000 0.00005 0.00005 1.94856 A39 1.99709 0.00000 0.00000 0.00004 0.00004 1.99713 A40 1.33519 0.00000 0.00000 0.00009 0.00009 1.33528 A41 1.33520 0.00000 0.00000 0.00008 0.00008 1.33527 A42 1.74248 0.00000 0.00000 0.00009 0.00009 1.74256 A43 2.13401 -0.00001 0.00000 0.00001 0.00001 2.13402 A44 2.04454 0.00000 0.00000 0.00005 0.00005 2.04459 A45 2.04455 0.00000 0.00000 0.00004 0.00004 2.04459 A46 1.80640 0.00000 0.00000 -0.00008 -0.00008 1.80632 A47 2.02278 0.00000 0.00000 -0.00011 -0.00011 2.02267 A48 2.07586 0.00000 0.00000 0.00003 0.00003 2.07589 A49 2.08957 0.00000 0.00000 0.00002 0.00002 2.08959 A50 2.00818 0.00000 0.00000 -0.00011 -0.00011 2.00807 A51 1.75010 0.00000 0.00000 -0.00014 -0.00014 1.74996 A52 1.36711 0.00000 0.00000 0.00010 0.00010 1.36721 A53 0.72623 0.00000 0.00000 -0.00013 -0.00013 0.72611 A54 1.99707 0.00000 0.00000 0.00005 0.00005 1.99712 A55 1.12379 0.00000 0.00000 -0.00005 -0.00005 1.12374 A56 1.94856 0.00000 0.00000 0.00000 0.00000 1.94856 D1 1.12021 0.00000 0.00000 0.00017 0.00017 1.12038 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.64522 0.00000 0.00000 -0.00013 -0.00013 -1.64535 D4 3.08330 0.00000 0.00000 0.00015 0.00015 3.08345 D5 1.96310 0.00000 0.00000 -0.00002 -0.00002 1.96307 D6 0.31787 0.00000 0.00000 -0.00015 -0.00015 0.31772 D7 0.68563 0.00000 0.00000 0.00026 0.00026 0.68589 D8 -0.43458 0.00000 0.00000 0.00009 0.00009 -0.43449 D9 -2.07980 0.00000 0.00000 -0.00004 -0.00004 -2.07984 D10 1.49425 0.00000 0.00000 0.00007 0.00007 1.49432 D11 0.37404 0.00000 0.00000 -0.00010 -0.00010 0.37394 D12 -1.27118 0.00000 0.00000 -0.00023 -0.00023 -1.27141 D13 -0.59435 0.00000 0.00000 0.00036 0.00036 -0.59399 D14 -1.71456 0.00000 0.00000 0.00019 0.00019 -1.71437 D15 2.92340 0.00000 0.00000 0.00006 0.00006 2.92346 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -1.12021 0.00000 0.00000 -0.00017 -0.00017 -1.12038 D18 -3.08324 0.00000 0.00000 -0.00021 -0.00021 -3.08344 D19 0.59432 0.00000 0.00000 -0.00033 -0.00033 0.59398 D20 -0.68562 0.00000 0.00000 -0.00027 -0.00027 -0.68589 D21 -1.49427 0.00000 0.00000 -0.00005 -0.00005 -1.49432 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -1.96303 0.00000 0.00000 -0.00004 -0.00004 -1.96307 D24 1.71453 0.00000 0.00000 -0.00017 -0.00017 1.71436 D25 0.43459 0.00000 0.00000 -0.00010 -0.00010 0.43449 D26 -0.37406 0.00000 0.00000 0.00012 0.00012 -0.37394 D27 1.64522 0.00000 0.00000 0.00013 0.00013 1.64535 D28 -0.31781 0.00000 0.00000 0.00009 0.00009 -0.31771 D29 -2.92343 0.00000 0.00000 -0.00004 -0.00004 -2.92347 D30 2.07981 0.00000 0.00000 0.00003 0.00003 2.07985 D31 1.27116 0.00000 0.00000 0.00025 0.00025 1.27141 D32 2.24248 -0.00001 0.00000 -0.00007 -0.00007 2.24241 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 -2.02036 0.00000 0.00000 -0.00003 -0.00003 -2.02039 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 -2.24248 0.00001 0.00000 0.00007 0.00007 -2.24241 D37 2.02035 0.00000 0.00000 0.00004 0.00004 2.02039 D38 -2.02035 0.00000 0.00000 -0.00004 -0.00004 -2.02039 D39 2.02036 0.00000 0.00000 0.00003 0.00003 2.02039 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 1.12021 0.00000 0.00000 0.00017 0.00017 1.12038 D44 -1.64522 0.00000 0.00000 -0.00013 -0.00013 -1.64535 D45 0.37406 0.00000 0.00000 -0.00012 -0.00012 0.37394 D46 1.49427 0.00000 0.00000 0.00005 0.00005 1.49432 D47 -1.27116 0.00000 0.00000 -0.00025 -0.00025 -1.27141 D48 -0.43459 0.00000 0.00000 0.00010 0.00010 -0.43449 D49 0.68562 0.00000 0.00000 0.00027 0.00027 0.68589 D50 -2.07981 0.00000 0.00000 -0.00003 -0.00003 -2.07985 D51 -1.71453 0.00000 0.00000 0.00017 0.00017 -1.71436 D52 -0.59432 0.00000 0.00000 0.00033 0.00033 -0.59398 D53 2.92343 0.00000 0.00000 0.00004 0.00004 2.92347 D54 1.96303 0.00000 0.00000 0.00004 0.00004 1.96307 D55 3.08324 0.00000 0.00000 0.00021 0.00021 3.08344 D56 0.31781 0.00000 0.00000 -0.00009 -0.00009 0.31771 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -0.37404 0.00000 0.00000 0.00010 0.00010 -0.37394 D59 1.71456 0.00000 0.00000 -0.00019 -0.00019 1.71437 D60 -1.96310 0.00000 0.00000 0.00002 0.00002 -1.96307 D61 0.43458 0.00000 0.00000 -0.00009 -0.00009 0.43449 D62 -1.12021 0.00000 0.00000 -0.00017 -0.00017 -1.12038 D63 -1.49425 0.00000 0.00000 -0.00007 -0.00007 -1.49432 D64 0.59435 0.00000 0.00000 -0.00036 -0.00036 0.59399 D65 -3.08330 0.00000 0.00000 -0.00015 -0.00015 -3.08345 D66 -0.68563 0.00000 0.00000 -0.00026 -0.00026 -0.68589 D67 1.64522 0.00000 0.00000 0.00013 0.00013 1.64535 D68 1.27118 0.00000 0.00000 0.00023 0.00023 1.27141 D69 -2.92340 0.00000 0.00000 -0.00006 -0.00006 -2.92346 D70 -0.31787 0.00000 0.00000 0.00015 0.00015 -0.31772 D71 2.07980 0.00000 0.00000 0.00004 0.00004 2.07984 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000685 0.001800 YES RMS Displacement 0.000156 0.001200 YES Predicted change in Energy=-2.923951D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3932 -DE/DX = 0.0 ! ! R2 R(1,6) 2.2062 -DE/DX = 0.0 ! ! R3 R(1,7) 1.087 -DE/DX = 0.0 ! ! R4 R(1,10) 2.4682 -DE/DX = 0.0 ! ! R5 R(1,11) 2.6537 -DE/DX = 0.0 ! ! R6 R(1,12) 1.0869 -DE/DX = 0.0 ! ! R7 R(2,3) 1.3932 -DE/DX = 0.0 ! ! R8 R(2,5) 2.8567 -DE/DX = 0.0 ! ! R9 R(2,8) 1.0912 -DE/DX = 0.0 ! ! R10 R(3,4) 2.2062 -DE/DX = 0.0 ! ! R11 R(3,13) 1.087 -DE/DX = 0.0 ! ! R12 R(3,14) 1.0869 -DE/DX = 0.0 ! ! R13 R(3,15) 2.4681 -DE/DX = 0.0 ! ! R14 R(3,16) 2.6537 -DE/DX = 0.0 ! ! R15 R(4,5) 1.3932 -DE/DX = 0.0 ! ! R16 R(4,13) 2.6537 -DE/DX = 0.0 ! ! R17 R(4,14) 2.4681 -DE/DX = 0.0 ! ! R18 R(4,15) 1.0869 -DE/DX = 0.0 ! ! R19 R(4,16) 1.087 -DE/DX = 0.0 ! ! R20 R(5,6) 1.3932 -DE/DX = 0.0 ! ! R21 R(5,9) 1.0912 -DE/DX = 0.0 ! ! R22 R(6,7) 2.6537 -DE/DX = 0.0 ! ! R23 R(6,10) 1.0869 -DE/DX = 0.0 ! ! R24 R(6,11) 1.087 -DE/DX = 0.0 ! ! R25 R(6,12) 2.4682 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.4988 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7236 -DE/DX = 0.0 ! ! A3 A(2,1,10) 115.0602 -DE/DX = 0.0 ! ! A4 A(2,1,11) 115.8969 -DE/DX = 0.0 ! ! A5 A(2,1,12) 118.9381 -DE/DX = 0.0 ! ! A6 A(7,1,10) 111.6442 -DE/DX = 0.0 ! ! A7 A(7,1,11) 78.3294 -DE/DX = 0.0 ! ! A8 A(7,1,12) 114.4238 -DE/DX = 0.0 ! ! A9 A(10,1,11) 41.6102 -DE/DX = 0.0 ! ! A10 A(10,1,12) 64.3887 -DE/DX = 0.0 ! ! A11 A(11,1,12) 100.2732 -DE/DX = 0.0 ! ! A12 A(1,2,3) 122.2698 -DE/DX = 0.0 ! ! A13 A(1,2,5) 76.5012 -DE/DX = 0.0 ! ! A14 A(1,2,8) 117.1443 -DE/DX = 0.0 ! ! A15 A(3,2,5) 76.5008 -DE/DX = 0.0 ! ! A16 A(3,2,8) 117.1436 -DE/DX = 0.0 ! ! A17 A(5,2,8) 99.8365 -DE/DX = 0.0 ! ! A18 A(2,3,4) 103.4992 -DE/DX = 0.0 ! ! A19 A(2,3,13) 119.7242 -DE/DX = 0.0 ! ! A20 A(2,3,14) 118.9391 -DE/DX = 0.0 ! ! A21 A(2,3,15) 115.061 -DE/DX = 0.0 ! ! A22 A(2,3,16) 115.8975 -DE/DX = 0.0 ! ! A23 A(13,3,14) 114.4248 -DE/DX = 0.0 ! ! A24 A(13,3,15) 111.6412 -DE/DX = 0.0 ! ! A25 A(13,3,16) 78.3248 -DE/DX = 0.0 ! ! A26 A(14,3,15) 64.3862 -DE/DX = 0.0 ! ! A27 A(14,3,16) 100.2719 -DE/DX = 0.0 ! ! A28 A(15,3,16) 41.6115 -DE/DX = 0.0 ! ! A29 A(3,4,5) 103.4992 -DE/DX = 0.0 ! ! A30 A(5,4,13) 115.8975 -DE/DX = 0.0 ! ! A31 A(5,4,14) 115.061 -DE/DX = 0.0 ! ! A32 A(5,4,15) 118.9391 -DE/DX = 0.0 ! ! A33 A(5,4,16) 119.7242 -DE/DX = 0.0 ! ! A34 A(13,4,14) 41.6115 -DE/DX = 0.0 ! ! A35 A(13,4,15) 100.2719 -DE/DX = 0.0 ! ! A36 A(13,4,16) 78.3248 -DE/DX = 0.0 ! ! A37 A(14,4,15) 64.3862 -DE/DX = 0.0 ! ! A38 A(14,4,16) 111.6412 -DE/DX = 0.0 ! ! A39 A(15,4,16) 114.4248 -DE/DX = 0.0 ! ! A40 A(2,5,4) 76.5008 -DE/DX = 0.0 ! ! A41 A(2,5,6) 76.5012 -DE/DX = 0.0 ! ! A42 A(2,5,9) 99.8365 -DE/DX = 0.0 ! ! A43 A(4,5,6) 122.2698 -DE/DX = 0.0 ! ! A44 A(4,5,9) 117.1436 -DE/DX = 0.0 ! ! A45 A(6,5,9) 117.1443 -DE/DX = 0.0 ! ! A46 A(1,6,5) 103.4988 -DE/DX = 0.0 ! ! A47 A(5,6,7) 115.8969 -DE/DX = 0.0 ! ! A48 A(5,6,10) 118.9381 -DE/DX = 0.0 ! ! A49 A(5,6,11) 119.7236 -DE/DX = 0.0 ! ! A50 A(5,6,12) 115.0602 -DE/DX = 0.0 ! ! A51 A(7,6,10) 100.2732 -DE/DX = 0.0 ! ! A52 A(7,6,11) 78.3294 -DE/DX = 0.0 ! ! A53 A(7,6,12) 41.6102 -DE/DX = 0.0 ! ! A54 A(10,6,11) 114.4238 -DE/DX = 0.0 ! ! A55 A(10,6,12) 64.3887 -DE/DX = 0.0 ! ! A56 A(11,6,12) 111.6442 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.1831 -DE/DX = 0.0 ! ! D2 D(6,1,2,5) 0.0 -DE/DX = 0.0 ! ! D3 D(6,1,2,8) -94.2644 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 176.6602 -DE/DX = 0.0 ! ! D5 D(7,1,2,5) 112.4772 -DE/DX = 0.0 ! ! D6 D(7,1,2,8) 18.2128 -DE/DX = 0.0 ! ! D7 D(10,1,2,3) 39.2835 -DE/DX = 0.0 ! ! D8 D(10,1,2,5) -24.8996 -DE/DX = 0.0 ! ! D9 D(10,1,2,8) -119.164 -DE/DX = 0.0 ! ! D10 D(11,1,2,3) 85.614 -DE/DX = 0.0 ! ! D11 D(11,1,2,5) 21.4309 -DE/DX = 0.0 ! ! D12 D(11,1,2,8) -72.8335 -DE/DX = 0.0 ! ! D13 D(12,1,2,3) -34.0538 -DE/DX = 0.0 ! ! D14 D(12,1,2,5) -98.2369 -DE/DX = 0.0 ! ! D15 D(12,1,2,8) 167.4987 -DE/DX = 0.0 ! ! D16 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D17 D(1,2,3,4) -64.1833 -DE/DX = 0.0 ! ! D18 D(1,2,3,13) -176.6565 -DE/DX = 0.0 ! ! D19 D(1,2,3,14) 34.052 -DE/DX = 0.0 ! ! D20 D(1,2,3,15) -39.2831 -DE/DX = 0.0 ! ! D21 D(1,2,3,16) -85.6154 -DE/DX = 0.0 ! ! D22 D(5,2,3,4) 0.0 -DE/DX = 0.0 ! ! D23 D(5,2,3,13) -112.4732 -DE/DX = 0.0 ! ! D24 D(5,2,3,14) 98.2353 -DE/DX = 0.0 ! ! D25 D(5,2,3,15) 24.9002 -DE/DX = 0.0 ! ! D26 D(5,2,3,16) -21.4321 -DE/DX = 0.0 ! ! D27 D(8,2,3,4) 94.2643 -DE/DX = 0.0 ! ! D28 D(8,2,3,13) -18.2089 -DE/DX = 0.0 ! ! D29 D(8,2,3,14) -167.5004 -DE/DX = 0.0 ! ! D30 D(8,2,3,15) 119.1646 -DE/DX = 0.0 ! ! D31 D(8,2,3,16) 72.8322 -DE/DX = 0.0 ! ! D32 D(1,2,5,4) 128.4846 -DE/DX = 0.0 ! ! D33 D(1,2,5,6) 0.0 -DE/DX = 0.0 ! ! D34 D(1,2,5,9) -115.7581 -DE/DX = 0.0 ! ! D35 D(3,2,5,4) 0.0 -DE/DX = 0.0 ! ! D36 D(3,2,5,6) -128.4846 -DE/DX = 0.0 ! ! D37 D(3,2,5,9) 115.7573 -DE/DX = 0.0 ! ! D38 D(8,2,5,4) -115.7573 -DE/DX = 0.0 ! ! D39 D(8,2,5,6) 115.7581 -DE/DX = 0.0 ! ! D40 D(8,2,5,9) 0.0 -DE/DX = 0.0 ! ! D41 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D42 D(3,4,5,2) 0.0 -DE/DX = 0.0 ! ! D43 D(3,4,5,6) 64.1833 -DE/DX = 0.0 ! ! D44 D(3,4,5,9) -94.2643 -DE/DX = 0.0 ! ! D45 D(13,4,5,2) 21.4321 -DE/DX = 0.0 ! ! D46 D(13,4,5,6) 85.6154 -DE/DX = 0.0 ! ! D47 D(13,4,5,9) -72.8322 -DE/DX = 0.0 ! ! D48 D(14,4,5,2) -24.9002 -DE/DX = 0.0 ! ! D49 D(14,4,5,6) 39.2831 -DE/DX = 0.0 ! ! D50 D(14,4,5,9) -119.1646 -DE/DX = 0.0 ! ! D51 D(15,4,5,2) -98.2353 -DE/DX = 0.0 ! ! D52 D(15,4,5,6) -34.052 -DE/DX = 0.0 ! ! D53 D(15,4,5,9) 167.5004 -DE/DX = 0.0 ! ! D54 D(16,4,5,2) 112.4732 -DE/DX = 0.0 ! ! D55 D(16,4,5,6) 176.6565 -DE/DX = 0.0 ! ! D56 D(16,4,5,9) 18.2089 -DE/DX = 0.0 ! ! D57 D(2,5,6,1) 0.0 -DE/DX = 0.0 ! ! D58 D(2,5,6,7) -21.4309 -DE/DX = 0.0 ! ! D59 D(2,5,6,10) 98.2369 -DE/DX = 0.0 ! ! D60 D(2,5,6,11) -112.4772 -DE/DX = 0.0 ! ! D61 D(2,5,6,12) 24.8996 -DE/DX = 0.0 ! ! D62 D(4,5,6,1) -64.1831 -DE/DX = 0.0 ! ! D63 D(4,5,6,7) -85.614 -DE/DX = 0.0 ! ! D64 D(4,5,6,10) 34.0538 -DE/DX = 0.0 ! ! D65 D(4,5,6,11) -176.6602 -DE/DX = 0.0 ! ! D66 D(4,5,6,12) -39.2835 -DE/DX = 0.0 ! ! D67 D(9,5,6,1) 94.2644 -DE/DX = 0.0 ! ! D68 D(9,5,6,7) 72.8335 -DE/DX = 0.0 ! ! D69 D(9,5,6,10) -167.4987 -DE/DX = 0.0 ! ! D70 D(9,5,6,11) -18.2128 -DE/DX = 0.0 ! ! D71 D(9,5,6,12) 119.164 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.696405 1.017395 1.103122 2 6 0 -0.369808 0.181606 1.428339 3 6 0 -0.379081 -1.173117 1.103111 4 6 0 -0.379081 -1.173117 -1.103111 5 6 0 -0.369808 0.181606 -1.428339 6 6 0 0.696405 1.017395 -1.103122 7 1 0 0.637023 2.079152 1.328242 8 1 0 -1.334878 0.655425 1.614749 9 1 0 -1.334878 0.655425 -1.614749 10 1 0 1.704634 0.611641 -1.112870 11 1 0 0.637023 2.079152 -1.328242 12 1 0 1.704634 0.611641 1.112870 13 1 0 -1.255496 -1.775424 1.328163 14 1 0 0.558517 -1.722729 1.112824 15 1 0 0.558517 -1.722729 -1.112824 16 1 0 -1.255496 -1.775424 -1.328163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393240 0.000000 3 C 2.440289 1.393246 0.000000 4 C 3.289753 2.871167 2.206222 0.000000 5 C 2.871175 2.856678 2.871167 1.393246 0.000000 6 C 2.206243 2.871175 3.289753 2.440289 1.393240 7 H 1.086983 2.150443 3.414733 4.185832 3.494728 8 H 2.125769 1.091152 2.125767 3.412312 3.227421 9 H 3.412323 3.227421 3.412312 2.125767 1.091152 10 H 2.468153 3.308471 3.526727 2.743597 2.141906 11 H 2.653749 3.494728 4.185832 3.414733 2.150443 12 H 1.086857 2.141906 2.743597 3.526727 3.308471 13 H 3.414732 2.150453 1.086980 2.653671 3.494669 14 H 2.743608 2.141922 1.086857 2.468103 3.308442 15 H 3.526713 3.308442 2.468103 1.086857 2.141922 16 H 4.185797 3.494669 2.653671 1.086980 2.150453 6 7 8 9 10 6 C 0.000000 7 H 2.653749 0.000000 8 H 3.412323 2.448975 0.000000 9 H 2.125769 3.817929 3.229497 0.000000 10 H 1.086857 3.041777 4.084171 3.080980 0.000000 11 H 1.086983 2.656483 3.817929 2.448975 1.827502 12 H 2.468153 1.827502 3.080980 4.084171 2.225739 13 H 4.185797 4.294110 2.448971 3.817860 4.518749 14 H 3.526713 3.808788 3.080988 4.084141 3.422949 15 H 2.743608 4.518767 4.084141 3.080988 2.600552 16 H 3.414732 5.049343 3.817860 2.448971 3.808780 11 12 13 14 15 11 H 0.000000 12 H 3.041777 0.000000 13 H 5.049343 3.808780 0.000000 14 H 4.518767 2.600552 1.827509 0.000000 15 H 3.808788 3.422949 3.041683 2.225647 0.000000 16 H 4.294110 4.518749 2.656326 3.041683 1.827509 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.177001 -1.220145 1.103122 2 6 0 0.411730 -0.000002 1.428339 3 6 0 -0.177001 1.220144 1.103111 4 6 0 -0.177001 1.220144 -1.103111 5 6 0 0.411730 -0.000002 -1.428339 6 6 0 -0.177001 -1.220145 -1.103122 7 1 0 0.344241 -2.147054 1.328242 8 1 0 1.486841 0.000004 1.614749 9 1 0 1.486841 0.000004 -1.614749 10 1 0 -1.260856 -1.300270 -1.112870 11 1 0 0.344241 -2.147054 -1.328242 12 1 0 -1.260856 -1.300270 1.112870 13 1 0 0.344259 2.147056 1.328163 14 1 0 -1.260856 1.300281 1.112824 15 1 0 -1.260856 1.300281 -1.112824 16 1 0 0.344259 2.147056 -1.328163 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4421640 3.5680003 2.2806676 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -10.18443 -10.18443 -10.18443 -10.18443 -10.17264 Alpha occ. eigenvalues -- -10.17262 -0.79550 -0.75756 -0.68441 -0.63887 Alpha occ. eigenvalues -- -0.56261 -0.52544 -0.47616 -0.44912 -0.43520 Alpha occ. eigenvalues -- -0.39883 -0.37908 -0.36757 -0.35434 -0.34037 Alpha occ. eigenvalues -- -0.33397 -0.22870 -0.21272 Alpha virt. eigenvalues -- 0.00174 0.00848 0.09661 0.11580 0.12928 Alpha virt. eigenvalues -- 0.13498 0.14032 0.17727 0.18741 0.19108 Alpha virt. eigenvalues -- 0.19580 0.23227 0.23469 0.26874 0.32841 Alpha virt. eigenvalues -- 0.36270 0.40853 0.48514 0.49956 0.54637 Alpha virt. eigenvalues -- 0.55117 0.55849 0.58262 0.60938 0.62012 Alpha virt. eigenvalues -- 0.64531 0.64803 0.67155 0.70491 0.72816 Alpha virt. eigenvalues -- 0.78200 0.79567 0.83968 0.85407 0.87103 Alpha virt. eigenvalues -- 0.87696 0.88168 0.89971 0.91139 0.92630 Alpha virt. eigenvalues -- 0.94168 0.95474 0.98041 1.01380 1.09320 Alpha virt. eigenvalues -- 1.13663 1.21498 1.21879 1.27791 1.42533 Alpha virt. eigenvalues -- 1.52997 1.53123 1.53262 1.60708 1.64522 Alpha virt. eigenvalues -- 1.73580 1.78187 1.81257 1.86667 1.89398 Alpha virt. eigenvalues -- 1.96337 2.01949 2.05467 2.05786 2.06430 Alpha virt. eigenvalues -- 2.07102 2.13716 2.17964 2.25902 2.25980 Alpha virt. eigenvalues -- 2.30134 2.31338 2.35459 2.50910 2.51902 Alpha virt. eigenvalues -- 2.56673 2.58143 2.76022 2.81150 2.85089 Alpha virt. eigenvalues -- 2.89332 4.11768 4.27094 4.29067 4.38722 Alpha virt. eigenvalues -- 4.42739 4.53561 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092652 0.566548 -0.042817 -0.021202 -0.023340 0.107728 2 C 0.566548 4.723879 0.566544 -0.023341 -0.041608 -0.023340 3 C -0.042817 0.566544 5.092662 0.107727 -0.023341 -0.021202 4 C -0.021202 -0.023341 0.107727 5.092662 0.566544 -0.042817 5 C -0.023340 -0.041608 -0.023341 0.566544 4.723879 0.566548 6 C 0.107728 -0.023340 -0.021202 -0.042817 0.566548 5.092652 7 H 0.364836 -0.025868 0.005212 0.000207 0.000375 -0.007192 8 H -0.054238 0.377114 -0.054238 0.000339 -0.001130 0.000339 9 H 0.000339 -0.001130 0.000339 -0.054238 0.377114 -0.054238 10 H -0.013124 -0.001342 0.001183 -0.008933 -0.035403 0.370467 11 H -0.007192 0.000375 0.000207 0.005212 -0.025868 0.364836 12 H 0.370467 -0.035403 -0.008933 0.001183 -0.001342 -0.013124 13 H 0.005212 -0.025868 0.364837 -0.007193 0.000375 0.000207 14 H -0.008933 -0.035402 0.370467 -0.013125 -0.001342 0.001183 15 H 0.001183 -0.001342 -0.013125 0.370467 -0.035402 -0.008933 16 H 0.000207 0.000375 -0.007193 0.364837 -0.025868 0.005212 7 8 9 10 11 12 1 C 0.364836 -0.054238 0.000339 -0.013124 -0.007192 0.370467 2 C -0.025868 0.377114 -0.001130 -0.001342 0.000375 -0.035403 3 C 0.005212 -0.054238 0.000339 0.001183 0.000207 -0.008933 4 C 0.000207 0.000339 -0.054238 -0.008933 0.005212 0.001183 5 C 0.000375 -0.001130 0.377114 -0.035403 -0.025868 -0.001342 6 C -0.007192 0.000339 -0.054238 0.370467 0.364836 -0.013124 7 H 0.567530 -0.007040 0.000054 0.000863 -0.001474 -0.041536 8 H -0.007040 0.617652 -0.000315 -0.000052 0.000054 0.005751 9 H 0.000054 -0.000315 0.617652 0.005751 -0.007040 -0.000052 10 H 0.000863 -0.000052 0.005751 0.575638 -0.041536 -0.003866 11 H -0.001474 0.000054 -0.007040 -0.041536 0.567530 0.000863 12 H -0.041536 0.005751 -0.000052 -0.003866 0.000863 0.575638 13 H -0.000208 -0.007039 0.000054 -0.000008 -0.000002 -0.000054 14 H -0.000054 0.005751 -0.000052 -0.000174 -0.000008 0.004999 15 H -0.000008 -0.000052 0.005751 0.004999 -0.000054 -0.000174 16 H -0.000002 0.000054 -0.007039 -0.000054 -0.000208 -0.000008 13 14 15 16 1 C 0.005212 -0.008933 0.001183 0.000207 2 C -0.025868 -0.035402 -0.001342 0.000375 3 C 0.364837 0.370467 -0.013125 -0.007193 4 C -0.007193 -0.013125 0.370467 0.364837 5 C 0.000375 -0.001342 -0.035402 -0.025868 6 C 0.000207 0.001183 -0.008933 0.005212 7 H -0.000208 -0.000054 -0.000008 -0.000002 8 H -0.007039 0.005751 -0.000052 0.000054 9 H 0.000054 -0.000052 0.005751 -0.007039 10 H -0.000008 -0.000174 0.004999 -0.000054 11 H -0.000002 -0.000008 -0.000054 -0.000208 12 H -0.000054 0.004999 -0.000174 -0.000008 13 H 0.567527 -0.041536 0.000863 -0.001475 14 H -0.041536 0.575636 -0.003867 0.000863 15 H 0.000863 -0.003867 0.575636 -0.041536 16 H -0.001475 0.000863 -0.041536 0.567527 Mulliken atomic charges: 1 1 C -0.338326 2 C -0.020191 3 C -0.338328 4 C -0.338328 5 C -0.020191 6 C -0.338326 7 H 0.144305 8 H 0.117049 9 H 0.117049 10 H 0.145591 11 H 0.144305 12 H 0.145591 13 H 0.144307 14 H 0.145593 15 H 0.145593 16 H 0.144307 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048430 2 C 0.096858 3 C -0.048428 4 C -0.048428 5 C 0.096858 6 C -0.048430 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 605.4714 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0614 Y= 0.0001 Z= 0.0000 Tot= 0.0614 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.6118 YY= -35.5680 ZZ= -42.4867 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2771 YY= 2.3209 ZZ= -4.5979 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.2147 YYY= 0.0005 ZZZ= 0.0000 XYY= 1.5456 XXY= 0.0002 XXZ= 0.0000 XZZ= 2.5278 YZZ= -0.0007 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -94.8289 YYYY= -319.1258 ZZZZ= -436.0402 XXXY= -0.0001 XXXZ= 0.0000 YYYX= 0.0002 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -70.2656 XXZZ= -79.0017 YYZZ= -119.4670 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0001 N-N= 2.251554650138D+02 E-N=-9.924584390299D+02 KE= 2.321695380722D+02 Symmetry A' KE= 1.160488387608D+02 Symmetry A" KE= 1.161206993114D+02 1|1|UNPC-CHWS-100|FTS|RB3LYP|6-31G(d)|C6H10|MAW210|30-Nov-2012|0||# op t=(calcfc,ts,noeigen) freq rb3lyp/6-31g(d) scrf=check||boat_ts_opt_631 G_maw||0,1|C,0.6964049825,1.0173946588,1.1031216322|C,-0.3698075262,0. 1816062433,1.4283389589|C,-0.3790810448,-1.1731165252,1.1031109358|C,- 0.3790810448,-1.1731165252,-1.1031109358|C,-0.3698075262,0.1816062433, -1.4283389589|C,0.6964049825,1.0173946588,-1.1031216322|H,0.6370232089 ,2.0791515275,1.3282416919|H,-1.3348780787,0.6554245459,1.6147485511|H ,-1.3348780787,0.6554245459,-1.6147485511|H,1.7046343499,0.6116414235, -1.112869748|H,0.6370232089,2.0791515275,-1.3282416919|H,1.7046343499, 0.6116414235,1.112869748|H,-1.2554957458,-1.7754239917,1.3281628477|H, 0.5585171461,-1.7227290075,1.1128236875|H,0.5585171461,-1.7227290075,- 1.1128236875|H,-1.2554957458,-1.7754239917,-1.3281628477||Version=EM64 W-G09RevC.01|State=1-A'|HF=-234.543093|RMSD=7.777e-009|RMSF=9.056e-006 |Dipole=0.021673,-0.0106758,0.|Quadrupole=1.6992853,1.7191528,-3.41843 81,0.0129024,0.,0.|PG=CS [X(C6H10)]||@ THERE IS SOMETHING FASCINATING ABOUT SCIENCE. ONE GETS SUCH WHOLESALE CONJECTURE OUT OF SUCH TRIFLING INVESTMENTS. -- MARK TWAIN Job cpu time: 0 days 0 hours 6 minutes 38.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 30 17:03:40 2012. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) 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=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1/1,2,3; 4/5=101/1; 5/5=2,98=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:\desktop\1.PhysComp\Day 4\Boat4\boat_ts_opt_631G_maw.chk -------------------- boat_ts_opt_631G_maw -------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.6964049825,1.0173946588,1.1031216322 C,0,-0.3698075262,0.1816062433,1.4283389589 C,0,-0.3790810448,-1.1731165252,1.1031109358 C,0,-0.3790810448,-1.1731165252,-1.1031109358 C,0,-0.3698075262,0.1816062433,-1.4283389589 C,0,0.6964049825,1.0173946588,-1.1031216322 H,0,0.6370232089,2.0791515275,1.3282416919 H,0,-1.3348780787,0.6554245459,1.6147485511 H,0,-1.3348780787,0.6554245459,-1.6147485511 H,0,1.7046343499,0.6116414235,-1.112869748 H,0,0.6370232089,2.0791515275,-1.3282416919 H,0,1.7046343499,0.6116414235,1.112869748 H,0,-1.2554957458,-1.7754239917,1.3281628477 H,0,0.5585171461,-1.7227290075,1.1128236875 H,0,0.5585171461,-1.7227290075,-1.1128236875 H,0,-1.2554957458,-1.7754239917,-1.3281628477 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3932 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.2062 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.087 calculate D2E/DX2 analytically ! ! R4 R(1,10) 2.4682 calculate D2E/DX2 analytically ! ! R5 R(1,11) 2.6537 calculate D2E/DX2 analytically ! ! R6 R(1,12) 1.0869 calculate D2E/DX2 analytically ! ! R7 R(2,3) 1.3932 calculate D2E/DX2 analytically ! ! R8 R(2,5) 2.8567 calculate D2E/DX2 analytically ! ! R9 R(2,8) 1.0912 calculate D2E/DX2 analytically ! ! R10 R(3,4) 2.2062 calculate D2E/DX2 analytically ! ! R11 R(3,13) 1.087 calculate D2E/DX2 analytically ! ! R12 R(3,14) 1.0869 calculate D2E/DX2 analytically ! ! R13 R(3,15) 2.4681 calculate D2E/DX2 analytically ! ! R14 R(3,16) 2.6537 calculate D2E/DX2 analytically ! ! R15 R(4,5) 1.3932 calculate D2E/DX2 analytically ! ! R16 R(4,13) 2.6537 calculate D2E/DX2 analytically ! ! R17 R(4,14) 2.4681 calculate D2E/DX2 analytically ! ! R18 R(4,15) 1.0869 calculate D2E/DX2 analytically ! ! R19 R(4,16) 1.087 calculate D2E/DX2 analytically ! ! R20 R(5,6) 1.3932 calculate D2E/DX2 analytically ! ! R21 R(5,9) 1.0912 calculate D2E/DX2 analytically ! ! R22 R(6,7) 2.6537 calculate D2E/DX2 analytically ! ! R23 R(6,10) 1.0869 calculate D2E/DX2 analytically ! ! R24 R(6,11) 1.087 calculate D2E/DX2 analytically ! ! R25 R(6,12) 2.4682 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.4988 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.7236 calculate D2E/DX2 analytically ! ! A3 A(2,1,10) 115.0602 calculate D2E/DX2 analytically ! ! A4 A(2,1,11) 115.8969 calculate D2E/DX2 analytically ! ! A5 A(2,1,12) 118.9381 calculate D2E/DX2 analytically ! ! A6 A(7,1,10) 111.6442 calculate D2E/DX2 analytically ! ! A7 A(7,1,11) 78.3294 calculate D2E/DX2 analytically ! ! A8 A(7,1,12) 114.4238 calculate D2E/DX2 analytically ! ! A9 A(10,1,11) 41.6102 calculate D2E/DX2 analytically ! ! A10 A(10,1,12) 64.3887 calculate D2E/DX2 analytically ! ! A11 A(11,1,12) 100.2732 calculate D2E/DX2 analytically ! ! A12 A(1,2,3) 122.2698 calculate D2E/DX2 analytically ! ! A13 A(1,2,5) 76.5012 calculate D2E/DX2 analytically ! ! A14 A(1,2,8) 117.1443 calculate D2E/DX2 analytically ! ! A15 A(3,2,5) 76.5008 calculate D2E/DX2 analytically ! ! A16 A(3,2,8) 117.1436 calculate D2E/DX2 analytically ! ! A17 A(5,2,8) 99.8365 calculate D2E/DX2 analytically ! ! A18 A(2,3,4) 103.4992 calculate D2E/DX2 analytically ! ! A19 A(2,3,13) 119.7242 calculate D2E/DX2 analytically ! ! A20 A(2,3,14) 118.9391 calculate D2E/DX2 analytically ! ! A21 A(2,3,15) 115.061 calculate D2E/DX2 analytically ! ! A22 A(2,3,16) 115.8975 calculate D2E/DX2 analytically ! ! A23 A(13,3,14) 114.4248 calculate D2E/DX2 analytically ! ! A24 A(13,3,15) 111.6412 calculate D2E/DX2 analytically ! ! A25 A(13,3,16) 78.3248 calculate D2E/DX2 analytically ! ! A26 A(14,3,15) 64.3862 calculate D2E/DX2 analytically ! ! A27 A(14,3,16) 100.2719 calculate D2E/DX2 analytically ! ! A28 A(15,3,16) 41.6115 calculate D2E/DX2 analytically ! ! A29 A(3,4,5) 103.4992 calculate D2E/DX2 analytically ! ! A30 A(5,4,13) 115.8975 calculate D2E/DX2 analytically ! ! A31 A(5,4,14) 115.061 calculate D2E/DX2 analytically ! ! A32 A(5,4,15) 118.9391 calculate D2E/DX2 analytically ! ! A33 A(5,4,16) 119.7242 calculate D2E/DX2 analytically ! ! A34 A(13,4,14) 41.6115 calculate D2E/DX2 analytically ! ! A35 A(13,4,15) 100.2719 calculate D2E/DX2 analytically ! ! A36 A(13,4,16) 78.3248 calculate D2E/DX2 analytically ! ! A37 A(14,4,15) 64.3862 calculate D2E/DX2 analytically ! ! A38 A(14,4,16) 111.6412 calculate D2E/DX2 analytically ! ! A39 A(15,4,16) 114.4248 calculate D2E/DX2 analytically ! ! A40 A(2,5,4) 76.5008 calculate D2E/DX2 analytically ! ! A41 A(2,5,6) 76.5012 calculate D2E/DX2 analytically ! ! A42 A(2,5,9) 99.8365 calculate D2E/DX2 analytically ! ! A43 A(4,5,6) 122.2698 calculate D2E/DX2 analytically ! ! A44 A(4,5,9) 117.1436 calculate D2E/DX2 analytically ! ! A45 A(6,5,9) 117.1443 calculate D2E/DX2 analytically ! ! A46 A(1,6,5) 103.4988 calculate D2E/DX2 analytically ! ! A47 A(5,6,7) 115.8969 calculate D2E/DX2 analytically ! ! A48 A(5,6,10) 118.9381 calculate D2E/DX2 analytically ! ! A49 A(5,6,11) 119.7236 calculate D2E/DX2 analytically ! ! A50 A(5,6,12) 115.0602 calculate D2E/DX2 analytically ! ! A51 A(7,6,10) 100.2732 calculate D2E/DX2 analytically ! ! A52 A(7,6,11) 78.3294 calculate D2E/DX2 analytically ! ! A53 A(7,6,12) 41.6102 calculate D2E/DX2 analytically ! ! A54 A(10,6,11) 114.4238 calculate D2E/DX2 analytically ! ! A55 A(10,6,12) 64.3887 calculate D2E/DX2 analytically ! ! A56 A(11,6,12) 111.6442 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.1831 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,5) 0.0 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,8) -94.2644 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) 176.6602 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,5) 112.4772 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,8) 18.2128 calculate D2E/DX2 analytically ! ! D7 D(10,1,2,3) 39.2835 calculate D2E/DX2 analytically ! ! D8 D(10,1,2,5) -24.8996 calculate D2E/DX2 analytically ! ! D9 D(10,1,2,8) -119.164 calculate D2E/DX2 analytically ! ! D10 D(11,1,2,3) 85.614 calculate D2E/DX2 analytically ! ! D11 D(11,1,2,5) 21.4309 calculate D2E/DX2 analytically ! ! D12 D(11,1,2,8) -72.8335 calculate D2E/DX2 analytically ! ! D13 D(12,1,2,3) -34.0538 calculate D2E/DX2 analytically ! ! D14 D(12,1,2,5) -98.2369 calculate D2E/DX2 analytically ! ! D15 D(12,1,2,8) 167.4987 calculate D2E/DX2 analytically ! ! D16 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,4) -64.1833 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,13) -176.6565 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,14) 34.052 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,15) -39.2831 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,16) -85.6154 calculate D2E/DX2 analytically ! ! D22 D(5,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D23 D(5,2,3,13) -112.4732 calculate D2E/DX2 analytically ! ! D24 D(5,2,3,14) 98.2353 calculate D2E/DX2 analytically ! ! D25 D(5,2,3,15) 24.9002 calculate D2E/DX2 analytically ! ! D26 D(5,2,3,16) -21.4321 calculate D2E/DX2 analytically ! ! D27 D(8,2,3,4) 94.2643 calculate D2E/DX2 analytically ! ! D28 D(8,2,3,13) -18.2089 calculate D2E/DX2 analytically ! ! D29 D(8,2,3,14) -167.5004 calculate D2E/DX2 analytically ! ! D30 D(8,2,3,15) 119.1646 calculate D2E/DX2 analytically ! ! D31 D(8,2,3,16) 72.8322 calculate D2E/DX2 analytically ! ! D32 D(1,2,5,4) 128.4846 calculate D2E/DX2 analytically ! ! D33 D(1,2,5,6) 0.0 calculate D2E/DX2 analytically ! ! D34 D(1,2,5,9) -115.7581 calculate D2E/DX2 analytically ! ! D35 D(3,2,5,4) 0.0 calculate D2E/DX2 analytically ! ! D36 D(3,2,5,6) -128.4846 calculate D2E/DX2 analytically ! ! D37 D(3,2,5,9) 115.7573 calculate D2E/DX2 analytically ! ! D38 D(8,2,5,4) -115.7573 calculate D2E/DX2 analytically ! ! D39 D(8,2,5,6) 115.7581 calculate D2E/DX2 analytically ! ! D40 D(8,2,5,9) 0.0 calculate D2E/DX2 analytically ! ! D41 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D42 D(3,4,5,2) 0.0 calculate D2E/DX2 analytically ! ! D43 D(3,4,5,6) 64.1833 calculate D2E/DX2 analytically ! ! D44 D(3,4,5,9) -94.2643 calculate D2E/DX2 analytically ! ! D45 D(13,4,5,2) 21.4321 calculate D2E/DX2 analytically ! ! D46 D(13,4,5,6) 85.6154 calculate D2E/DX2 analytically ! ! D47 D(13,4,5,9) -72.8322 calculate D2E/DX2 analytically ! ! D48 D(14,4,5,2) -24.9002 calculate D2E/DX2 analytically ! ! D49 D(14,4,5,6) 39.2831 calculate D2E/DX2 analytically ! ! D50 D(14,4,5,9) -119.1646 calculate D2E/DX2 analytically ! ! D51 D(15,4,5,2) -98.2353 calculate D2E/DX2 analytically ! ! D52 D(15,4,5,6) -34.052 calculate D2E/DX2 analytically ! ! D53 D(15,4,5,9) 167.5004 calculate D2E/DX2 analytically ! ! D54 D(16,4,5,2) 112.4732 calculate D2E/DX2 analytically ! ! D55 D(16,4,5,6) 176.6565 calculate D2E/DX2 analytically ! ! D56 D(16,4,5,9) 18.2089 calculate D2E/DX2 analytically ! ! D57 D(2,5,6,1) 0.0 calculate D2E/DX2 analytically ! ! D58 D(2,5,6,7) -21.4309 calculate D2E/DX2 analytically ! ! D59 D(2,5,6,10) 98.2369 calculate D2E/DX2 analytically ! ! D60 D(2,5,6,11) -112.4772 calculate D2E/DX2 analytically ! ! D61 D(2,5,6,12) 24.8996 calculate D2E/DX2 analytically ! ! D62 D(4,5,6,1) -64.1831 calculate D2E/DX2 analytically ! ! D63 D(4,5,6,7) -85.614 calculate D2E/DX2 analytically ! ! D64 D(4,5,6,10) 34.0538 calculate D2E/DX2 analytically ! ! D65 D(4,5,6,11) -176.6602 calculate D2E/DX2 analytically ! ! D66 D(4,5,6,12) -39.2835 calculate D2E/DX2 analytically ! ! D67 D(9,5,6,1) 94.2644 calculate D2E/DX2 analytically ! ! D68 D(9,5,6,7) 72.8335 calculate D2E/DX2 analytically ! ! D69 D(9,5,6,10) -167.4987 calculate D2E/DX2 analytically ! ! D70 D(9,5,6,11) -18.2128 calculate D2E/DX2 analytically ! ! D71 D(9,5,6,12) 119.164 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. 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 0.696405 1.017395 1.103122 2 6 0 -0.369808 0.181606 1.428339 3 6 0 -0.379081 -1.173117 1.103111 4 6 0 -0.379081 -1.173117 -1.103111 5 6 0 -0.369808 0.181606 -1.428339 6 6 0 0.696405 1.017395 -1.103122 7 1 0 0.637023 2.079152 1.328242 8 1 0 -1.334878 0.655425 1.614749 9 1 0 -1.334878 0.655425 -1.614749 10 1 0 1.704634 0.611641 -1.112870 11 1 0 0.637023 2.079152 -1.328242 12 1 0 1.704634 0.611641 1.112870 13 1 0 -1.255496 -1.775424 1.328163 14 1 0 0.558517 -1.722729 1.112824 15 1 0 0.558517 -1.722729 -1.112824 16 1 0 -1.255496 -1.775424 -1.328163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393240 0.000000 3 C 2.440289 1.393246 0.000000 4 C 3.289753 2.871167 2.206222 0.000000 5 C 2.871175 2.856678 2.871167 1.393246 0.000000 6 C 2.206243 2.871175 3.289753 2.440289 1.393240 7 H 1.086983 2.150443 3.414733 4.185832 3.494728 8 H 2.125769 1.091152 2.125767 3.412312 3.227421 9 H 3.412323 3.227421 3.412312 2.125767 1.091152 10 H 2.468153 3.308471 3.526727 2.743597 2.141906 11 H 2.653749 3.494728 4.185832 3.414733 2.150443 12 H 1.086857 2.141906 2.743597 3.526727 3.308471 13 H 3.414732 2.150453 1.086980 2.653671 3.494669 14 H 2.743608 2.141922 1.086857 2.468103 3.308442 15 H 3.526713 3.308442 2.468103 1.086857 2.141922 16 H 4.185797 3.494669 2.653671 1.086980 2.150453 6 7 8 9 10 6 C 0.000000 7 H 2.653749 0.000000 8 H 3.412323 2.448975 0.000000 9 H 2.125769 3.817929 3.229497 0.000000 10 H 1.086857 3.041777 4.084171 3.080980 0.000000 11 H 1.086983 2.656483 3.817929 2.448975 1.827502 12 H 2.468153 1.827502 3.080980 4.084171 2.225739 13 H 4.185797 4.294110 2.448971 3.817860 4.518749 14 H 3.526713 3.808788 3.080988 4.084141 3.422949 15 H 2.743608 4.518767 4.084141 3.080988 2.600552 16 H 3.414732 5.049343 3.817860 2.448971 3.808780 11 12 13 14 15 11 H 0.000000 12 H 3.041777 0.000000 13 H 5.049343 3.808780 0.000000 14 H 4.518767 2.600552 1.827509 0.000000 15 H 3.808788 3.422949 3.041683 2.225647 0.000000 16 H 4.294110 4.518749 2.656326 3.041683 1.827509 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.177001 -1.220145 1.103122 2 6 0 0.411730 -0.000002 1.428339 3 6 0 -0.177001 1.220144 1.103111 4 6 0 -0.177001 1.220144 -1.103111 5 6 0 0.411730 -0.000002 -1.428339 6 6 0 -0.177001 -1.220145 -1.103122 7 1 0 0.344241 -2.147054 1.328242 8 1 0 1.486841 0.000004 1.614749 9 1 0 1.486841 0.000004 -1.614749 10 1 0 -1.260856 -1.300270 -1.112870 11 1 0 0.344241 -2.147054 -1.328242 12 1 0 -1.260856 -1.300270 1.112870 13 1 0 0.344259 2.147056 1.328163 14 1 0 -1.260856 1.300281 1.112824 15 1 0 -1.260856 1.300281 -1.112824 16 1 0 0.344259 2.147056 -1.328163 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4421640 3.5680003 2.2806676 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1554650138 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 Initial guess read from the checkpoint file: H:\desktop\1.PhysComp\Day 4\Boat4\boat_ts_opt_631G_maw.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') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") 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. Keep R1 ints in memory in canonical form, NReq=19758173. SCF Done: E(RB3LYP) = -234.543093044 A.U. after 1 cycles Convg = 0.2027D-08 -V/T = 2.0102 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. 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. Keep R1 ints in memory in canonical form, NReq=19463283. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4. 27 vectors produced by pass 0 Test12= 7.41D-15 3.70D-09 XBig12= 1.11D+02 8.40D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 7.41D-15 3.70D-09 XBig12= 2.73D+01 1.22D+00. 27 vectors produced by pass 2 Test12= 7.41D-15 3.70D-09 XBig12= 7.75D-01 1.41D-01. 27 vectors produced by pass 3 Test12= 7.41D-15 3.70D-09 XBig12= 3.77D-03 9.52D-03. 27 vectors produced by pass 4 Test12= 7.41D-15 3.70D-09 XBig12= 7.71D-06 3.19D-04. 25 vectors produced by pass 5 Test12= 7.41D-15 3.70D-09 XBig12= 1.07D-08 1.58D-05. 4 vectors produced by pass 6 Test12= 7.41D-15 3.70D-09 XBig12= 1.19D-11 5.00D-07. 3 vectors produced by pass 7 Test12= 7.41D-15 3.70D-09 XBig12= 1.17D-14 1.48D-08. Inverted reduced A of dimension 167 with in-core refinement. Isotropic polarizability for W= 0.000000 69.66 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -10.18443 -10.18443 -10.18443 -10.18443 -10.17264 Alpha occ. eigenvalues -- -10.17262 -0.79550 -0.75756 -0.68441 -0.63887 Alpha occ. eigenvalues -- -0.56261 -0.52544 -0.47616 -0.44912 -0.43520 Alpha occ. eigenvalues -- -0.39883 -0.37908 -0.36757 -0.35434 -0.34037 Alpha occ. eigenvalues -- -0.33397 -0.22870 -0.21272 Alpha virt. eigenvalues -- 0.00174 0.00848 0.09661 0.11580 0.12928 Alpha virt. eigenvalues -- 0.13498 0.14032 0.17727 0.18741 0.19108 Alpha virt. eigenvalues -- 0.19580 0.23227 0.23469 0.26874 0.32841 Alpha virt. eigenvalues -- 0.36270 0.40853 0.48514 0.49956 0.54637 Alpha virt. eigenvalues -- 0.55117 0.55849 0.58262 0.60938 0.62012 Alpha virt. eigenvalues -- 0.64531 0.64803 0.67155 0.70491 0.72816 Alpha virt. eigenvalues -- 0.78200 0.79567 0.83968 0.85407 0.87103 Alpha virt. eigenvalues -- 0.87696 0.88168 0.89971 0.91139 0.92630 Alpha virt. eigenvalues -- 0.94168 0.95474 0.98041 1.01380 1.09320 Alpha virt. eigenvalues -- 1.13663 1.21498 1.21879 1.27791 1.42533 Alpha virt. eigenvalues -- 1.52997 1.53123 1.53262 1.60708 1.64522 Alpha virt. eigenvalues -- 1.73580 1.78187 1.81257 1.86667 1.89398 Alpha virt. eigenvalues -- 1.96337 2.01949 2.05467 2.05786 2.06430 Alpha virt. eigenvalues -- 2.07102 2.13716 2.17964 2.25902 2.25980 Alpha virt. eigenvalues -- 2.30134 2.31338 2.35459 2.50910 2.51902 Alpha virt. eigenvalues -- 2.56673 2.58143 2.76022 2.81150 2.85089 Alpha virt. eigenvalues -- 2.89332 4.11768 4.27094 4.29067 4.38722 Alpha virt. eigenvalues -- 4.42739 4.53561 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092652 0.566547 -0.042817 -0.021202 -0.023340 0.107728 2 C 0.566547 4.723879 0.566544 -0.023341 -0.041608 -0.023340 3 C -0.042817 0.566544 5.092662 0.107727 -0.023341 -0.021202 4 C -0.021202 -0.023341 0.107727 5.092662 0.566544 -0.042817 5 C -0.023340 -0.041608 -0.023341 0.566544 4.723879 0.566547 6 C 0.107728 -0.023340 -0.021202 -0.042817 0.566547 5.092652 7 H 0.364836 -0.025868 0.005212 0.000207 0.000375 -0.007192 8 H -0.054238 0.377114 -0.054238 0.000339 -0.001130 0.000339 9 H 0.000339 -0.001130 0.000339 -0.054238 0.377114 -0.054238 10 H -0.013124 -0.001342 0.001183 -0.008933 -0.035403 0.370467 11 H -0.007192 0.000375 0.000207 0.005212 -0.025868 0.364836 12 H 0.370467 -0.035403 -0.008933 0.001183 -0.001342 -0.013124 13 H 0.005212 -0.025868 0.364837 -0.007193 0.000375 0.000207 14 H -0.008933 -0.035401 0.370467 -0.013125 -0.001342 0.001183 15 H 0.001183 -0.001342 -0.013125 0.370467 -0.035401 -0.008933 16 H 0.000207 0.000375 -0.007193 0.364837 -0.025868 0.005212 7 8 9 10 11 12 1 C 0.364836 -0.054238 0.000339 -0.013124 -0.007192 0.370467 2 C -0.025868 0.377114 -0.001130 -0.001342 0.000375 -0.035403 3 C 0.005212 -0.054238 0.000339 0.001183 0.000207 -0.008933 4 C 0.000207 0.000339 -0.054238 -0.008933 0.005212 0.001183 5 C 0.000375 -0.001130 0.377114 -0.035403 -0.025868 -0.001342 6 C -0.007192 0.000339 -0.054238 0.370467 0.364836 -0.013124 7 H 0.567530 -0.007040 0.000054 0.000863 -0.001474 -0.041536 8 H -0.007040 0.617652 -0.000315 -0.000052 0.000054 0.005751 9 H 0.000054 -0.000315 0.617652 0.005751 -0.007040 -0.000052 10 H 0.000863 -0.000052 0.005751 0.575638 -0.041536 -0.003866 11 H -0.001474 0.000054 -0.007040 -0.041536 0.567530 0.000863 12 H -0.041536 0.005751 -0.000052 -0.003866 0.000863 0.575638 13 H -0.000208 -0.007039 0.000054 -0.000008 -0.000002 -0.000054 14 H -0.000054 0.005751 -0.000052 -0.000174 -0.000008 0.004999 15 H -0.000008 -0.000052 0.005751 0.004999 -0.000054 -0.000174 16 H -0.000002 0.000054 -0.007039 -0.000054 -0.000208 -0.000008 13 14 15 16 1 C 0.005212 -0.008933 0.001183 0.000207 2 C -0.025868 -0.035401 -0.001342 0.000375 3 C 0.364837 0.370467 -0.013125 -0.007193 4 C -0.007193 -0.013125 0.370467 0.364837 5 C 0.000375 -0.001342 -0.035401 -0.025868 6 C 0.000207 0.001183 -0.008933 0.005212 7 H -0.000208 -0.000054 -0.000008 -0.000002 8 H -0.007039 0.005751 -0.000052 0.000054 9 H 0.000054 -0.000052 0.005751 -0.007039 10 H -0.000008 -0.000174 0.004999 -0.000054 11 H -0.000002 -0.000008 -0.000054 -0.000208 12 H -0.000054 0.004999 -0.000174 -0.000008 13 H 0.567527 -0.041536 0.000863 -0.001475 14 H -0.041536 0.575636 -0.003867 0.000863 15 H 0.000863 -0.003867 0.575636 -0.041536 16 H -0.001475 0.000863 -0.041536 0.567527 Mulliken atomic charges: 1 1 C -0.338326 2 C -0.020191 3 C -0.338328 4 C -0.338328 5 C -0.020191 6 C -0.338326 7 H 0.144305 8 H 0.117049 9 H 0.117049 10 H 0.145591 11 H 0.144305 12 H 0.145591 13 H 0.144307 14 H 0.145593 15 H 0.145593 16 H 0.144307 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048430 2 C 0.096858 3 C -0.048428 4 C -0.048428 5 C 0.096858 6 C -0.048430 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.081502 2 C -0.122196 3 C 0.081489 4 C 0.081489 5 C -0.122196 6 C 0.081502 7 H -0.008564 8 H 0.004151 9 H 0.004151 10 H -0.013914 11 H -0.008564 12 H -0.013914 13 H -0.008559 14 H -0.013910 15 H -0.013910 16 H -0.008559 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.059023 2 C -0.118045 3 C 0.059021 4 C 0.059021 5 C -0.118045 6 C 0.059023 7 H 0.000000 8 H 0.000000 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= 0.00000 Electronic spatial extent (au): = 605.4714 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0614 Y= 0.0001 Z= 0.0000 Tot= 0.0614 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.6118 YY= -35.5680 ZZ= -42.4867 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2771 YY= 2.3209 ZZ= -4.5979 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.2147 YYY= 0.0005 ZZZ= 0.0000 XYY= 1.5456 XXY= 0.0002 XXZ= 0.0000 XZZ= 2.5278 YZZ= -0.0007 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -94.8289 YYYY= -319.1258 ZZZZ= -436.0402 XXXY= -0.0001 XXXZ= 0.0000 YYYX= 0.0002 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -70.2656 XXZZ= -79.0017 YYZZ= -119.4670 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0001 N-N= 2.251554650138D+02 E-N=-9.924584395574D+02 KE= 2.321695383328D+02 Symmetry A' KE= 1.160488388985D+02 Symmetry A" KE= 1.161206994343D+02 Exact polarizability: 55.245 0.000 80.958 0.000 0.000 72.787 Approx polarizability: 81.669 0.000 140.131 0.000 0.000 124.858 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -530.5377 -8.1388 -0.0008 0.0003 0.0008 15.1690 Low frequencies --- 17.3811 135.5699 261.8361 ****** 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 -- -530.5377 135.5148 261.8361 Red. masses -- 9.1598 2.2435 6.7731 Frc consts -- 1.5190 0.0243 0.2736 IR Inten -- 0.3351 0.0000 0.2882 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.43 0.16 -0.04 0.01 -0.01 -0.01 0.35 2 6 0.00 -0.06 0.00 0.00 0.04 0.00 0.03 0.00 0.14 3 6 -0.01 0.03 -0.43 -0.16 -0.04 -0.01 -0.01 0.01 0.35 4 6 -0.01 0.03 0.43 0.16 0.04 -0.01 -0.01 0.01 -0.35 5 6 0.00 -0.06 0.00 0.00 -0.04 0.00 0.03 0.00 -0.14 6 6 0.01 0.03 -0.43 -0.16 0.04 0.01 -0.01 -0.01 -0.35 7 1 0.02 -0.01 0.20 0.33 0.04 -0.04 -0.01 -0.02 0.28 8 1 0.00 -0.02 0.00 0.00 0.19 0.00 0.01 0.00 0.20 9 1 0.00 -0.02 0.00 0.00 -0.19 0.00 0.01 0.00 -0.20 10 1 0.02 0.04 0.15 -0.17 0.22 0.11 -0.01 0.02 -0.14 11 1 0.02 -0.01 -0.20 -0.33 -0.04 -0.04 -0.01 -0.02 -0.28 12 1 0.02 0.04 -0.15 0.17 -0.22 0.11 -0.01 0.02 0.14 13 1 -0.02 -0.01 -0.20 -0.33 0.04 0.04 -0.01 0.02 0.28 14 1 -0.02 0.04 0.15 -0.17 -0.22 -0.11 -0.01 -0.02 0.14 15 1 -0.02 0.04 -0.15 0.17 0.22 -0.11 -0.01 -0.02 -0.14 16 1 -0.02 -0.01 0.20 0.33 -0.04 0.04 -0.01 0.02 -0.28 4 5 6 A" A" A" Frequencies -- 339.3855 384.9660 401.5375 Red. masses -- 4.4918 2.0937 1.7249 Frc consts -- 0.3048 0.1828 0.1639 IR Inten -- 0.0000 6.3161 1.9760 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.16 -0.21 0.09 0.00 -0.07 -0.03 0.09 -0.01 2 6 0.00 0.13 0.00 -0.01 0.00 0.15 0.12 0.00 0.03 3 6 -0.05 0.16 0.21 0.09 0.00 -0.07 -0.03 -0.09 -0.01 4 6 0.05 -0.16 0.21 -0.09 0.00 -0.07 0.03 0.09 -0.01 5 6 0.00 -0.13 0.00 0.01 0.00 0.15 -0.12 0.00 0.03 6 6 -0.05 -0.16 -0.21 -0.09 0.00 -0.07 0.03 -0.09 -0.01 7 1 0.04 0.15 -0.24 0.08 0.00 -0.02 -0.28 -0.04 0.02 8 1 0.00 0.17 0.00 -0.08 0.00 0.53 0.10 0.00 0.11 9 1 0.00 -0.17 0.00 0.08 0.00 0.53 -0.10 0.00 0.11 10 1 -0.05 -0.16 -0.21 -0.09 0.05 -0.25 0.05 -0.37 -0.08 11 1 -0.04 -0.15 -0.24 -0.08 0.00 -0.02 0.28 0.04 0.02 12 1 0.05 0.16 -0.21 0.09 -0.05 -0.25 -0.05 0.37 -0.08 13 1 -0.04 0.15 0.24 0.08 0.00 -0.02 -0.28 0.04 0.02 14 1 -0.05 0.16 0.21 0.09 0.05 -0.25 -0.05 -0.37 -0.08 15 1 0.05 -0.16 0.21 -0.09 -0.05 -0.25 0.05 0.37 -0.08 16 1 0.04 -0.15 0.24 -0.08 0.00 -0.02 0.28 -0.04 0.02 7 8 9 A' A' A' Frequencies -- 404.0317 437.1569 747.5894 Red. masses -- 2.0926 1.8404 1.4066 Frc consts -- 0.2013 0.2072 0.4632 IR Inten -- 0.1494 0.0659 0.0132 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.04 -0.04 -0.02 0.09 -0.03 -0.01 0.03 0.00 2 6 -0.12 0.00 0.16 0.08 0.00 0.12 0.00 0.00 0.13 3 6 0.05 0.04 -0.04 -0.02 -0.09 -0.03 -0.01 -0.03 0.00 4 6 0.05 0.04 0.04 -0.02 -0.09 0.03 -0.01 -0.03 0.00 5 6 -0.12 0.00 -0.16 0.08 0.00 -0.12 0.00 0.00 -0.13 6 6 0.05 -0.04 0.04 -0.02 0.09 0.03 -0.01 0.03 0.00 7 1 0.12 0.02 0.07 -0.25 -0.03 0.01 0.13 0.02 -0.38 8 1 -0.17 0.00 0.49 0.05 0.00 0.30 0.06 0.00 -0.23 9 1 -0.17 0.00 -0.49 0.05 0.00 -0.30 0.06 0.00 0.23 10 1 0.06 -0.19 0.17 -0.04 0.32 0.11 -0.01 -0.08 -0.22 11 1 0.12 0.02 -0.07 -0.25 -0.03 -0.01 0.13 0.02 0.38 12 1 0.06 -0.19 -0.17 -0.04 0.32 -0.11 -0.01 -0.08 0.22 13 1 0.12 -0.02 0.07 -0.25 0.03 0.01 0.13 -0.02 -0.38 14 1 0.06 0.19 -0.17 -0.04 -0.32 -0.11 -0.01 0.08 0.22 15 1 0.06 0.19 0.17 -0.04 -0.32 0.11 -0.01 0.08 -0.22 16 1 0.12 -0.02 -0.07 -0.25 0.03 -0.01 0.13 -0.02 0.38 10 11 12 A" A' A' Frequencies -- 769.5149 783.2698 831.7893 Red. masses -- 1.4514 1.1066 1.0966 Frc consts -- 0.5064 0.4000 0.4470 IR Inten -- 39.7684 1.7053 23.3155 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 -0.03 0.04 -0.01 -0.02 0.02 0.03 0.00 2 6 -0.01 0.00 0.13 0.00 -0.01 0.00 0.00 -0.05 0.00 3 6 -0.02 -0.03 -0.03 -0.04 -0.01 0.02 -0.02 0.03 0.00 4 6 0.02 0.03 -0.03 -0.04 -0.01 -0.02 -0.02 0.03 0.00 5 6 0.01 0.00 0.13 0.00 -0.01 0.00 0.00 -0.05 0.00 6 6 0.02 -0.03 -0.03 0.04 -0.01 0.02 0.02 0.03 0.00 7 1 0.06 -0.01 -0.39 -0.19 -0.07 0.28 0.02 -0.06 -0.38 8 1 0.08 0.00 -0.35 0.00 0.06 0.00 0.00 -0.07 0.00 9 1 -0.08 0.00 -0.35 0.00 0.06 0.00 0.00 -0.07 0.00 10 1 0.02 0.03 0.14 0.03 0.19 0.30 0.02 0.05 0.30 11 1 -0.06 0.01 -0.39 -0.19 -0.07 -0.28 0.02 -0.06 0.38 12 1 -0.02 -0.03 0.14 0.03 0.19 -0.30 0.02 0.05 -0.30 13 1 0.06 0.01 -0.39 0.19 -0.07 -0.28 -0.02 -0.06 0.38 14 1 -0.02 0.03 0.14 -0.03 0.19 0.30 -0.02 0.05 0.30 15 1 0.02 -0.03 0.14 -0.03 0.19 -0.30 -0.02 0.05 -0.30 16 1 -0.06 -0.01 -0.39 0.19 -0.07 0.28 -0.02 -0.06 -0.38 13 14 15 A" A" A' Frequencies -- 865.0090 960.6984 981.9861 Red. masses -- 1.1890 1.0635 1.2359 Frc consts -- 0.5242 0.5783 0.7022 IR Inten -- 0.0000 0.0000 2.4288 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.02 0.00 -0.03 0.01 -0.01 0.01 -0.02 -0.04 2 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.08 3 6 -0.06 -0.02 0.00 0.03 0.01 0.01 0.01 0.02 -0.04 4 6 0.06 0.02 0.00 -0.03 -0.01 0.01 0.01 0.02 0.04 5 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.08 6 6 -0.06 0.02 0.00 0.03 -0.01 -0.01 0.01 -0.02 0.04 7 1 -0.17 -0.08 0.30 0.16 0.17 0.20 -0.07 0.02 0.35 8 1 0.00 0.11 0.00 0.00 -0.22 0.00 0.06 0.00 -0.28 9 1 0.00 -0.11 0.00 0.00 0.22 0.00 0.06 0.00 0.28 10 1 -0.04 -0.16 -0.29 0.01 0.28 -0.22 0.00 0.02 -0.28 11 1 0.17 0.08 0.30 -0.16 -0.17 0.20 -0.07 0.02 -0.35 12 1 0.04 0.16 -0.29 -0.01 -0.28 -0.22 0.00 0.02 0.28 13 1 0.17 -0.08 -0.30 -0.16 0.17 -0.20 -0.07 -0.02 0.35 14 1 -0.04 0.16 0.29 0.01 -0.28 0.22 0.00 -0.02 0.28 15 1 0.04 -0.16 0.29 -0.01 0.28 0.22 0.00 -0.02 -0.28 16 1 -0.17 0.08 -0.30 0.16 -0.17 -0.20 -0.07 -0.02 -0.35 16 17 18 A' A" A" Frequencies -- 989.4654 1013.1241 1020.2984 Red. masses -- 1.0830 1.3885 1.2413 Frc consts -- 0.6247 0.8397 0.7613 IR Inten -- 0.0935 0.2404 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.01 -0.01 -0.04 0.07 0.00 -0.01 -0.07 2 6 0.00 0.00 0.00 0.04 0.00 -0.05 0.00 -0.01 0.00 3 6 -0.03 -0.02 -0.01 -0.01 0.04 0.07 0.00 -0.01 0.07 4 6 -0.03 -0.02 0.01 0.01 -0.04 0.07 0.00 0.01 0.07 5 6 0.00 0.00 0.00 -0.04 0.00 -0.05 0.00 0.01 0.00 6 6 0.03 -0.02 -0.01 0.01 0.04 0.07 0.00 0.01 -0.07 7 1 -0.16 -0.17 -0.16 -0.03 -0.15 -0.37 -0.03 0.07 0.33 8 1 0.00 0.27 0.00 -0.01 0.00 0.20 0.00 -0.01 0.00 9 1 0.00 0.27 0.00 0.01 0.00 0.20 0.00 0.01 0.00 10 1 0.01 0.27 -0.24 0.01 0.01 -0.25 0.01 -0.01 0.36 11 1 -0.16 -0.17 0.16 0.03 0.15 -0.37 0.03 -0.07 0.33 12 1 0.01 0.27 0.24 -0.01 -0.01 -0.25 -0.01 0.01 0.36 13 1 0.16 -0.17 0.16 -0.03 0.15 -0.37 0.03 0.07 -0.33 14 1 -0.01 0.27 -0.24 -0.01 0.01 -0.25 0.01 0.01 -0.36 15 1 -0.01 0.27 0.24 0.01 -0.01 -0.25 -0.01 -0.01 -0.36 16 1 0.16 -0.17 -0.16 0.03 -0.15 -0.37 -0.03 -0.07 -0.33 19 20 21 A' A" A' Frequencies -- 1037.4462 1040.7845 1080.0828 Red. masses -- 1.4369 1.4140 1.3453 Frc consts -- 0.9112 0.9025 0.9247 IR Inten -- 0.1733 42.6144 0.0339 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.09 -0.01 -0.03 0.08 0.01 -0.01 -0.08 -0.01 2 6 0.00 0.00 -0.05 0.01 0.00 -0.06 0.05 0.00 -0.03 3 6 -0.02 -0.09 -0.01 -0.03 -0.08 0.01 -0.01 0.08 -0.01 4 6 -0.02 -0.09 0.01 0.03 0.08 0.01 -0.01 0.08 0.01 5 6 0.00 0.00 0.05 -0.01 0.00 -0.06 0.05 0.00 0.03 6 6 -0.02 0.09 0.01 0.03 -0.08 0.01 -0.01 -0.08 0.01 7 1 0.21 0.25 0.11 0.20 0.18 -0.13 -0.10 -0.16 -0.13 8 1 -0.07 0.00 0.34 -0.09 0.00 0.45 -0.03 0.00 0.43 9 1 -0.07 0.00 -0.34 0.09 0.00 0.45 -0.03 0.00 -0.43 10 1 0.00 -0.08 -0.24 0.01 0.07 0.20 -0.03 0.03 -0.31 11 1 0.21 0.25 -0.11 -0.20 -0.18 -0.13 -0.10 -0.16 0.13 12 1 0.00 -0.08 0.24 -0.01 -0.07 0.20 -0.03 0.03 0.31 13 1 0.21 -0.25 0.11 0.20 -0.18 -0.13 -0.10 0.16 -0.13 14 1 0.00 0.08 0.24 -0.01 0.07 0.20 -0.03 -0.03 0.31 15 1 0.00 0.08 -0.24 0.01 -0.07 0.20 -0.03 -0.03 -0.31 16 1 0.21 -0.25 -0.11 -0.20 0.18 -0.13 -0.10 0.16 0.13 22 23 24 A" A' A" Frequencies -- 1081.3690 1284.8773 1286.6675 Red. masses -- 1.3305 1.3792 2.1733 Frc consts -- 0.9167 1.3416 2.1198 IR Inten -- 7.2667 0.8682 0.2266 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.08 0.04 -0.05 -0.04 0.01 -0.09 -0.04 -0.03 2 6 -0.01 0.00 0.00 0.00 0.09 0.00 0.17 0.00 0.05 3 6 0.00 -0.08 0.04 0.05 -0.04 -0.01 -0.09 0.04 -0.03 4 6 0.00 0.08 0.04 0.05 -0.04 0.01 0.09 -0.04 -0.03 5 6 0.01 0.00 0.00 0.00 0.09 0.00 -0.17 0.00 0.05 6 6 0.00 -0.08 0.04 -0.05 -0.04 -0.01 0.09 0.04 -0.03 7 1 0.16 0.18 0.06 -0.06 -0.07 -0.06 -0.02 0.02 0.12 8 1 0.03 0.00 -0.28 0.00 0.56 0.00 0.18 0.00 0.06 9 1 -0.03 0.00 -0.28 0.00 0.56 0.00 -0.18 0.00 0.06 10 1 -0.02 0.09 -0.37 -0.04 -0.21 0.18 0.07 0.43 -0.04 11 1 -0.16 -0.18 0.06 -0.06 -0.07 0.06 0.02 -0.02 0.12 12 1 0.02 -0.09 -0.37 -0.04 -0.21 -0.18 -0.07 -0.43 -0.04 13 1 0.16 -0.18 0.06 0.06 -0.07 0.06 -0.02 -0.02 0.12 14 1 0.02 0.09 -0.37 0.04 -0.21 0.18 -0.07 0.43 -0.04 15 1 -0.02 -0.09 -0.37 0.04 -0.21 -0.18 0.07 -0.43 -0.04 16 1 -0.16 0.18 0.06 0.06 -0.07 -0.06 0.02 0.02 0.12 25 26 27 A' A" A' Frequencies -- 1293.9458 1305.2807 1447.7239 Red. masses -- 2.0192 1.2587 1.3209 Frc consts -- 1.9919 1.2635 1.6311 IR Inten -- 0.5656 0.0000 3.9950 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.02 0.02 -0.05 -0.04 -0.02 0.03 -0.01 0.01 2 6 -0.17 0.00 -0.04 0.00 0.05 0.00 0.00 0.11 0.00 3 6 0.09 -0.02 0.02 0.05 -0.04 0.02 -0.03 -0.01 -0.01 4 6 0.09 -0.02 -0.02 -0.05 0.04 0.02 -0.03 -0.01 0.01 5 6 -0.17 0.00 0.04 0.00 -0.05 0.00 0.00 0.11 0.00 6 6 0.09 0.02 -0.02 0.05 0.04 -0.02 0.03 -0.01 -0.01 7 1 -0.01 -0.04 -0.09 -0.05 -0.03 0.01 -0.27 -0.20 -0.06 8 1 -0.17 0.00 -0.03 0.00 0.63 0.00 0.00 -0.41 0.00 9 1 -0.17 0.00 0.03 0.00 -0.63 0.00 0.00 -0.41 0.00 10 1 0.06 0.41 -0.16 0.05 0.19 -0.04 0.03 -0.20 -0.02 11 1 -0.01 -0.04 0.09 0.05 0.03 0.01 -0.27 -0.20 0.06 12 1 0.06 0.41 0.16 -0.05 -0.19 -0.04 0.03 -0.20 0.02 13 1 -0.01 0.04 -0.09 0.05 -0.03 -0.01 0.27 -0.20 0.06 14 1 0.06 -0.41 0.16 0.05 -0.19 0.04 -0.03 -0.20 -0.02 15 1 0.06 -0.41 -0.16 -0.05 0.19 0.04 -0.03 -0.20 0.02 16 1 -0.01 0.04 0.09 -0.05 0.03 -0.01 0.27 -0.20 -0.06 28 29 30 A" A" A' Frequencies -- 1460.1343 1542.4789 1556.7179 Red. masses -- 1.1880 1.3406 1.2923 Frc consts -- 1.4923 1.8793 1.8451 IR Inten -- 0.0000 0.3412 5.4678 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.01 0.04 0.07 0.01 -0.04 -0.06 -0.01 2 6 0.00 0.08 0.00 -0.04 0.00 -0.02 0.03 0.00 0.02 3 6 -0.02 0.01 0.01 0.04 -0.07 0.01 -0.04 0.06 -0.01 4 6 0.02 -0.01 0.01 -0.04 0.07 0.01 -0.04 0.06 0.01 5 6 0.00 -0.08 0.00 0.04 0.00 -0.02 0.03 0.00 -0.02 6 6 -0.02 -0.01 -0.01 -0.04 -0.07 0.01 -0.04 -0.06 0.01 7 1 -0.31 -0.19 -0.03 -0.34 -0.16 -0.03 0.33 0.16 0.02 8 1 0.00 -0.24 0.00 -0.05 0.00 0.00 0.04 0.00 0.00 9 1 0.00 0.24 0.00 0.05 0.00 0.00 0.04 0.00 0.00 10 1 -0.03 0.28 0.05 -0.07 0.31 0.05 -0.06 0.31 0.07 11 1 0.31 0.19 -0.03 0.34 0.16 -0.03 0.33 0.16 -0.02 12 1 0.03 -0.28 0.05 0.07 -0.31 0.05 -0.06 0.31 -0.07 13 1 0.31 -0.19 0.03 -0.34 0.16 -0.03 0.33 -0.16 0.02 14 1 -0.03 -0.28 -0.05 0.07 0.31 0.05 -0.06 -0.31 -0.07 15 1 0.03 0.28 -0.05 -0.07 -0.31 0.05 -0.06 -0.31 0.07 16 1 -0.31 0.19 0.03 0.34 -0.16 -0.03 0.33 -0.16 -0.02 31 32 33 A' A" A" Frequencies -- 1575.2194 1639.2698 3134.8228 Red. masses -- 1.8791 3.4705 1.0844 Frc consts -- 2.7471 5.4947 6.2785 IR Inten -- 0.2017 0.0000 8.6010 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.09 0.01 0.04 0.14 0.02 0.00 0.01 0.00 2 6 0.00 0.14 0.00 0.00 -0.26 0.00 0.06 0.00 0.01 3 6 0.03 -0.09 -0.01 -0.04 0.14 -0.02 0.00 -0.01 0.00 4 6 0.03 -0.09 0.01 0.04 -0.14 -0.02 0.00 0.01 0.00 5 6 0.00 0.14 0.00 0.00 0.26 0.00 -0.06 0.00 0.01 6 6 -0.03 -0.09 -0.01 -0.04 -0.14 0.02 0.00 -0.01 0.00 7 1 0.26 0.05 -0.05 -0.20 0.01 0.01 0.06 -0.10 0.02 8 1 0.00 -0.27 0.00 0.00 0.35 0.00 -0.67 0.00 -0.12 9 1 0.00 -0.27 0.00 0.00 -0.35 0.00 0.67 0.00 -0.12 10 1 -0.06 0.33 0.09 -0.09 0.29 0.02 0.03 0.00 0.00 11 1 0.26 0.05 0.05 0.20 -0.01 0.01 -0.06 0.10 0.02 12 1 -0.06 0.33 -0.09 0.09 -0.29 0.02 -0.03 0.00 0.00 13 1 -0.26 0.05 0.05 0.20 0.01 -0.01 0.06 0.10 0.02 14 1 0.06 0.33 0.09 -0.09 -0.29 -0.02 -0.03 0.00 0.00 15 1 0.06 0.33 -0.09 0.09 0.29 -0.02 0.03 0.00 0.00 16 1 -0.26 0.05 -0.05 -0.20 -0.01 -0.01 -0.06 -0.10 0.02 34 35 36 A' A" A" Frequencies -- 3138.0277 3147.7775 3151.7435 Red. masses -- 1.0856 1.0583 1.0615 Frc consts -- 6.2985 6.1780 6.2124 IR Inten -- 33.3449 0.0000 10.6961 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.02 0.03 0.00 0.02 0.03 0.00 2 6 -0.06 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 3 6 0.00 0.01 0.00 -0.02 0.03 0.00 0.02 -0.03 0.00 4 6 0.00 0.01 0.00 0.02 -0.03 0.00 -0.02 0.03 0.00 5 6 -0.06 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 6 6 0.00 -0.01 0.00 -0.02 -0.03 0.00 -0.02 -0.03 0.00 7 1 -0.05 0.09 -0.02 0.16 -0.26 0.06 0.15 -0.25 0.06 8 1 0.68 0.00 0.12 0.00 0.00 0.00 0.12 0.00 0.02 9 1 0.68 0.00 -0.12 0.00 0.00 0.00 -0.12 0.00 0.02 10 1 0.01 0.00 0.00 0.39 0.02 0.00 0.39 0.02 -0.01 11 1 -0.05 0.09 0.02 -0.16 0.26 0.06 -0.15 0.25 0.06 12 1 0.01 0.00 0.00 -0.39 -0.02 0.00 -0.39 -0.02 -0.01 13 1 -0.05 -0.09 -0.02 -0.16 -0.26 -0.06 0.15 0.25 0.06 14 1 0.01 0.00 0.00 0.39 -0.02 0.00 -0.39 0.02 -0.01 15 1 0.01 0.00 0.00 -0.39 0.02 0.00 0.39 -0.02 -0.01 16 1 -0.05 -0.09 0.02 0.16 0.26 -0.06 -0.15 -0.25 0.06 37 38 39 A' A' A" Frequencies -- 3157.2692 3162.8937 3226.1228 Red. masses -- 1.0553 1.0596 1.1165 Frc consts -- 6.1977 6.2454 6.8468 IR Inten -- 31.5351 5.3119 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 -0.01 -0.02 -0.03 0.00 0.04 -0.03 0.01 2 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 3 6 -0.02 0.03 0.01 -0.02 0.03 0.00 -0.04 -0.03 -0.01 4 6 -0.02 0.03 -0.01 -0.02 0.03 0.00 0.04 0.03 -0.01 5 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 6 6 0.02 0.03 0.01 -0.02 -0.03 0.00 -0.04 0.03 0.01 7 1 0.17 -0.29 0.07 -0.17 0.28 -0.06 -0.19 0.34 -0.08 8 1 0.00 0.00 0.00 -0.10 0.00 -0.02 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.10 0.00 0.02 0.00 0.00 0.00 10 1 -0.37 -0.02 0.00 0.36 0.02 -0.01 0.31 0.03 0.00 11 1 0.17 -0.29 -0.07 -0.17 0.28 0.06 0.19 -0.34 -0.08 12 1 -0.37 -0.02 0.00 0.36 0.02 0.01 -0.31 -0.03 0.00 13 1 -0.17 -0.28 -0.07 -0.17 -0.28 -0.06 0.18 0.33 0.08 14 1 0.37 -0.02 0.00 0.36 -0.02 0.01 0.31 -0.02 0.00 15 1 0.37 -0.02 0.00 0.36 -0.02 -0.01 -0.31 0.02 0.00 16 1 -0.17 -0.28 0.07 -0.17 -0.28 0.06 -0.18 -0.33 0.08 40 41 42 A" A' A' Frequencies -- 3227.2124 3237.4397 3241.2082 Red. masses -- 1.1156 1.1148 1.1143 Frc consts -- 6.8456 6.8843 6.8972 IR Inten -- 1.2091 14.6106 48.4232 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 -0.01 -0.04 0.02 -0.01 0.04 -0.02 0.01 2 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 3 6 -0.04 -0.03 -0.01 0.04 0.02 0.01 0.04 0.02 0.01 4 6 0.04 0.03 -0.01 0.04 0.02 -0.01 0.04 0.02 -0.01 5 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 6 6 0.04 -0.03 -0.01 -0.04 0.02 0.01 0.04 -0.02 -0.01 7 1 0.18 -0.33 0.07 0.17 -0.31 0.07 -0.17 0.30 -0.07 8 1 0.11 0.00 0.02 0.00 0.00 0.00 -0.10 0.00 -0.02 9 1 -0.11 0.00 0.02 0.00 0.00 0.00 -0.10 0.00 0.02 10 1 -0.30 -0.03 0.00 0.34 0.03 0.00 -0.34 -0.03 0.00 11 1 -0.18 0.33 0.07 0.17 -0.31 -0.07 -0.17 0.30 0.07 12 1 0.30 0.03 0.00 0.34 0.03 0.00 -0.34 -0.03 0.00 13 1 0.18 0.33 0.08 -0.17 -0.31 -0.07 -0.17 -0.30 -0.07 14 1 0.31 -0.03 0.00 -0.34 0.03 0.00 -0.34 0.03 0.00 15 1 -0.31 0.03 0.00 -0.34 0.03 0.00 -0.34 0.03 0.00 16 1 -0.18 -0.33 0.08 -0.17 -0.31 0.07 -0.17 -0.30 0.07 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 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 -- 406.27523 505.81307 791.32147 X 0.00000 0.00000 1.00000 Y 0.00000 1.00000 0.00000 Z 1.00000 0.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21319 0.17124 0.10945 Rotational constants (GHZ): 4.44216 3.56800 2.28067 1 imaginary frequencies ignored. Zero-point vibrational energy 369548.5 (Joules/Mol) 88.32422 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 194.98 376.72 488.30 553.88 577.72 (Kelvin) 581.31 628.97 1075.61 1107.16 1126.95 1196.76 1244.55 1382.23 1412.86 1423.62 1457.66 1467.98 1492.65 1497.45 1554.00 1555.85 1848.65 1851.23 1861.70 1878.01 2082.95 2100.80 2219.28 2239.77 2266.39 2358.54 4510.31 4514.92 4528.94 4534.65 4542.60 4550.69 4641.67 4643.23 4657.95 4663.37 Zero-point correction= 0.140754 (Hartree/Particle) Thermal correction to Energy= 0.147087 Thermal correction to Enthalpy= 0.148032 Thermal correction to Gibbs Free Energy= 0.111344 Sum of electronic and zero-point Energies= -234.402339 Sum of electronic and thermal Energies= -234.396006 Sum of electronic and thermal Enthalpies= -234.395061 Sum of electronic and thermal Free Energies= -234.431749 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.299 24.516 77.215 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.589 Vibrational 90.521 18.555 11.496 Vibration 1 0.613 1.918 2.866 Vibration 2 0.669 1.743 1.650 Vibration 3 0.719 1.597 1.215 Vibration 4 0.754 1.502 1.020 Vibration 5 0.767 1.467 0.957 Vibration 6 0.769 1.461 0.948 Vibration 7 0.797 1.389 0.836 Q Log10(Q) Ln(Q) Total Bot 0.609878D-51 -51.214757 -117.926335 Total V=0 0.336718D+14 13.527267 31.147682 Vib (Bot) 0.144550D-63 -63.839982 -146.996991 Vib (Bot) 1 0.150226D+01 0.176744 0.406968 Vib (Bot) 2 0.741135D+00 -0.130103 -0.299573 Vib (Bot) 3 0.547334D+00 -0.261748 -0.602696 Vib (Bot) 4 0.468029D+00 -0.329727 -0.759225 Vib (Bot) 5 0.443385D+00 -0.353219 -0.813318 Vib (Bot) 6 0.439839D+00 -0.356706 -0.821347 Vib (Bot) 7 0.396337D+00 -0.401935 -0.925489 Vib (V=0) 0.798070D+01 0.902041 2.077027 Vib (V=0) 1 0.208328D+01 0.318748 0.733943 Vib (V=0) 2 0.139403D+01 0.144271 0.332195 Vib (V=0) 3 0.124133D+01 0.093888 0.216186 Vib (V=0) 4 0.118487D+01 0.073672 0.169636 Vib (V=0) 5 0.116827D+01 0.067545 0.155527 Vib (V=0) 6 0.116593D+01 0.066671 0.153516 Vib (V=0) 7 0.113803D+01 0.056154 0.129299 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.144354D+06 5.159428 11.880022 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007144 -0.000007552 0.000011099 2 6 -0.000020486 0.000004567 0.000022039 3 6 0.000011402 0.000004342 0.000006185 4 6 0.000011402 0.000004342 -0.000006185 5 6 -0.000020486 0.000004567 -0.000022039 6 6 0.000007144 -0.000007552 -0.000011099 7 1 -0.000001012 -0.000002776 0.000004605 8 1 0.000015975 -0.000007385 -0.000001906 9 1 0.000015975 -0.000007385 0.000001906 10 1 -0.000007174 0.000002029 -0.000003822 11 1 -0.000001012 -0.000002776 -0.000004605 12 1 -0.000007174 0.000002029 0.000003822 13 1 0.000001177 0.000001406 0.000008748 14 1 -0.000007025 0.000005370 0.000007306 15 1 -0.000007025 0.000005370 -0.000007306 16 1 0.000001177 0.000001406 -0.000008748 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022039 RMS 0.000009059 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000017661 RMS 0.000003622 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 --- -0.01495 0.00192 0.00354 0.00500 0.00608 Eigenvalues --- 0.01027 0.01124 0.01222 0.01353 0.01395 Eigenvalues --- 0.01431 0.01546 0.01559 0.01603 0.02098 Eigenvalues --- 0.02296 0.03136 0.04303 0.05524 0.05791 Eigenvalues --- 0.07580 0.07585 0.08224 0.08688 0.08800 Eigenvalues --- 0.09503 0.09555 0.09595 0.26585 0.27176 Eigenvalues --- 0.27248 0.27301 0.27817 0.28279 0.30232 Eigenvalues --- 0.31002 0.34388 0.34846 0.35594 0.36701 Eigenvalues --- 0.38198 0.50519 Eigenvectors required to have negative eigenvalues: R10 R2 R5 R22 R16 1 0.33994 -0.33993 -0.23879 -0.23879 0.23877 R14 R25 R4 R13 R17 1 0.23877 -0.13679 -0.13679 0.13678 0.13678 Angle between quadratic step and forces= 66.39 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00015692 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 7.80D-09 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63284 -0.00001 0.00000 -0.00003 -0.00003 2.63281 R2 4.16920 0.00001 0.00000 0.00103 0.00103 4.17022 R3 2.05410 0.00000 0.00000 -0.00001 -0.00001 2.05409 R4 4.66413 0.00000 0.00000 0.00067 0.00067 4.66480 R5 5.01486 0.00000 0.00000 0.00096 0.00096 5.01582 R6 2.05386 -0.00001 0.00000 -0.00003 -0.00003 2.05384 R7 2.63285 -0.00001 0.00000 -0.00004 -0.00004 2.63281 R8 5.39834 0.00001 0.00000 0.00062 0.00062 5.39896 R9 2.06198 -0.00002 0.00000 -0.00005 -0.00005 2.06192 R10 4.16916 0.00001 0.00000 0.00107 0.00107 4.17022 R11 2.05409 0.00000 0.00000 0.00000 0.00000 2.05409 R12 2.05386 -0.00001 0.00000 -0.00003 -0.00003 2.05384 R13 4.66404 0.00000 0.00000 0.00077 0.00077 4.66480 R14 5.01471 0.00001 0.00000 0.00110 0.00110 5.01582 R15 2.63285 -0.00001 0.00000 -0.00004 -0.00004 2.63281 R16 5.01471 0.00001 0.00000 0.00110 0.00110 5.01582 R17 4.66404 0.00000 0.00000 0.00077 0.00077 4.66480 R18 2.05386 -0.00001 0.00000 -0.00003 -0.00003 2.05384 R19 2.05409 0.00000 0.00000 0.00000 0.00000 2.05409 R20 2.63284 -0.00001 0.00000 -0.00003 -0.00003 2.63281 R21 2.06198 -0.00002 0.00000 -0.00005 -0.00005 2.06192 R22 5.01486 0.00000 0.00000 0.00096 0.00096 5.01582 R23 2.05386 -0.00001 0.00000 -0.00003 -0.00003 2.05384 R24 2.05410 0.00000 0.00000 -0.00001 -0.00001 2.05409 R25 4.66413 0.00000 0.00000 0.00067 0.00067 4.66480 A1 1.80640 0.00000 0.00000 -0.00008 -0.00008 1.80632 A2 2.08957 0.00000 0.00000 0.00002 0.00002 2.08959 A3 2.00818 0.00000 0.00000 -0.00011 -0.00011 2.00807 A4 2.02278 0.00000 0.00000 -0.00011 -0.00011 2.02267 A5 2.07586 0.00000 0.00000 0.00003 0.00003 2.07589 A6 1.94856 0.00000 0.00000 0.00000 0.00000 1.94856 A7 1.36711 0.00000 0.00000 0.00010 0.00010 1.36721 A8 1.99707 0.00000 0.00000 0.00005 0.00005 1.99713 A9 0.72623 0.00000 0.00000 -0.00013 -0.00013 0.72611 A10 1.12379 0.00000 0.00000 -0.00005 -0.00005 1.12374 A11 1.75010 0.00000 0.00000 -0.00015 -0.00015 1.74995 A12 2.13401 -0.00001 0.00000 0.00000 0.00000 2.13401 A13 1.33520 0.00000 0.00000 0.00008 0.00008 1.33528 A14 2.04455 0.00000 0.00000 0.00004 0.00004 2.04459 A15 1.33519 0.00000 0.00000 0.00008 0.00008 1.33528 A16 2.04454 0.00000 0.00000 0.00005 0.00005 2.04459 A17 1.74248 0.00000 0.00000 0.00008 0.00008 1.74256 A18 1.80640 0.00000 0.00000 -0.00008 -0.00008 1.80632 A19 2.08958 0.00000 0.00000 0.00001 0.00001 2.08959 A20 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A21 2.00819 0.00000 0.00000 -0.00012 -0.00012 2.00807 A22 2.02279 0.00000 0.00000 -0.00012 -0.00012 2.02267 A23 1.99709 0.00000 0.00000 0.00004 0.00004 1.99713 A24 1.94851 0.00000 0.00000 0.00005 0.00005 1.94856 A25 1.36703 0.00000 0.00000 0.00018 0.00018 1.36721 A26 1.12375 0.00000 0.00000 -0.00001 -0.00001 1.12374 A27 1.75008 0.00000 0.00000 -0.00012 -0.00012 1.74995 A28 0.72626 0.00000 0.00000 -0.00015 -0.00015 0.72611 A29 1.80640 0.00000 0.00000 -0.00008 -0.00008 1.80632 A30 2.02279 0.00000 0.00000 -0.00012 -0.00012 2.02267 A31 2.00819 0.00000 0.00000 -0.00012 -0.00012 2.00807 A32 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A33 2.08958 0.00000 0.00000 0.00001 0.00001 2.08959 A34 0.72626 0.00000 0.00000 -0.00015 -0.00015 0.72611 A35 1.75008 0.00000 0.00000 -0.00012 -0.00012 1.74995 A36 1.36703 0.00000 0.00000 0.00018 0.00018 1.36721 A37 1.12375 0.00000 0.00000 -0.00001 -0.00001 1.12374 A38 1.94851 0.00000 0.00000 0.00005 0.00005 1.94856 A39 1.99709 0.00000 0.00000 0.00004 0.00004 1.99713 A40 1.33519 0.00000 0.00000 0.00008 0.00008 1.33528 A41 1.33520 0.00000 0.00000 0.00008 0.00008 1.33528 A42 1.74248 0.00000 0.00000 0.00008 0.00008 1.74256 A43 2.13401 -0.00001 0.00000 0.00000 0.00000 2.13401 A44 2.04454 0.00000 0.00000 0.00005 0.00005 2.04459 A45 2.04455 0.00000 0.00000 0.00004 0.00004 2.04459 A46 1.80640 0.00000 0.00000 -0.00008 -0.00008 1.80632 A47 2.02278 0.00000 0.00000 -0.00011 -0.00011 2.02267 A48 2.07586 0.00000 0.00000 0.00003 0.00003 2.07589 A49 2.08957 0.00000 0.00000 0.00002 0.00002 2.08959 A50 2.00818 0.00000 0.00000 -0.00011 -0.00011 2.00807 A51 1.75010 0.00000 0.00000 -0.00015 -0.00015 1.74995 A52 1.36711 0.00000 0.00000 0.00010 0.00010 1.36721 A53 0.72623 0.00000 0.00000 -0.00013 -0.00013 0.72611 A54 1.99707 0.00000 0.00000 0.00005 0.00005 1.99713 A55 1.12379 0.00000 0.00000 -0.00005 -0.00005 1.12374 A56 1.94856 0.00000 0.00000 0.00000 0.00000 1.94856 D1 1.12021 0.00000 0.00000 0.00017 0.00017 1.12038 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.64522 0.00000 0.00000 -0.00013 -0.00013 -1.64535 D4 3.08330 0.00000 0.00000 0.00014 0.00014 3.08345 D5 1.96310 0.00000 0.00000 -0.00003 -0.00003 1.96307 D6 0.31787 0.00000 0.00000 -0.00016 -0.00016 0.31772 D7 0.68563 0.00000 0.00000 0.00026 0.00026 0.68589 D8 -0.43458 0.00000 0.00000 0.00009 0.00009 -0.43449 D9 -2.07980 0.00000 0.00000 -0.00004 -0.00004 -2.07984 D10 1.49425 0.00000 0.00000 0.00007 0.00007 1.49432 D11 0.37404 0.00000 0.00000 -0.00010 -0.00010 0.37394 D12 -1.27118 0.00000 0.00000 -0.00022 -0.00022 -1.27141 D13 -0.59435 0.00000 0.00000 0.00036 0.00036 -0.59399 D14 -1.71456 0.00000 0.00000 0.00019 0.00019 -1.71437 D15 2.92340 0.00000 0.00000 0.00007 0.00007 2.92347 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -1.12021 0.00000 0.00000 -0.00017 -0.00017 -1.12038 D18 -3.08324 0.00000 0.00000 -0.00021 -0.00021 -3.08345 D19 0.59432 0.00000 0.00000 -0.00033 -0.00033 0.59399 D20 -0.68562 0.00000 0.00000 -0.00027 -0.00027 -0.68589 D21 -1.49427 0.00000 0.00000 -0.00005 -0.00005 -1.49432 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -1.96303 0.00000 0.00000 -0.00004 -0.00004 -1.96307 D24 1.71453 0.00000 0.00000 -0.00016 -0.00016 1.71437 D25 0.43459 0.00000 0.00000 -0.00010 -0.00010 0.43449 D26 -0.37406 0.00000 0.00000 0.00012 0.00012 -0.37394 D27 1.64522 0.00000 0.00000 0.00013 0.00013 1.64535 D28 -0.31781 0.00000 0.00000 0.00009 0.00009 -0.31772 D29 -2.92343 0.00000 0.00000 -0.00004 -0.00004 -2.92347 D30 2.07981 0.00000 0.00000 0.00003 0.00003 2.07984 D31 1.27116 0.00000 0.00000 0.00025 0.00025 1.27141 D32 2.24248 -0.00001 0.00000 -0.00008 -0.00008 2.24240 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 -2.02036 0.00000 0.00000 -0.00003 -0.00003 -2.02039 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 -2.24248 0.00001 0.00000 0.00008 0.00008 -2.24240 D37 2.02035 0.00000 0.00000 0.00004 0.00004 2.02039 D38 -2.02035 0.00000 0.00000 -0.00004 -0.00004 -2.02039 D39 2.02036 0.00000 0.00000 0.00003 0.00003 2.02039 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 1.12021 0.00000 0.00000 0.00017 0.00017 1.12038 D44 -1.64522 0.00000 0.00000 -0.00013 -0.00013 -1.64535 D45 0.37406 0.00000 0.00000 -0.00012 -0.00012 0.37394 D46 1.49427 0.00000 0.00000 0.00005 0.00005 1.49432 D47 -1.27116 0.00000 0.00000 -0.00025 -0.00025 -1.27141 D48 -0.43459 0.00000 0.00000 0.00010 0.00010 -0.43449 D49 0.68562 0.00000 0.00000 0.00027 0.00027 0.68589 D50 -2.07981 0.00000 0.00000 -0.00003 -0.00003 -2.07984 D51 -1.71453 0.00000 0.00000 0.00016 0.00016 -1.71437 D52 -0.59432 0.00000 0.00000 0.00033 0.00033 -0.59399 D53 2.92343 0.00000 0.00000 0.00004 0.00004 2.92347 D54 1.96303 0.00000 0.00000 0.00004 0.00004 1.96307 D55 3.08324 0.00000 0.00000 0.00021 0.00021 3.08345 D56 0.31781 0.00000 0.00000 -0.00009 -0.00009 0.31772 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -0.37404 0.00000 0.00000 0.00010 0.00010 -0.37394 D59 1.71456 0.00000 0.00000 -0.00019 -0.00019 1.71437 D60 -1.96310 0.00000 0.00000 0.00003 0.00003 -1.96307 D61 0.43458 0.00000 0.00000 -0.00009 -0.00009 0.43449 D62 -1.12021 0.00000 0.00000 -0.00017 -0.00017 -1.12038 D63 -1.49425 0.00000 0.00000 -0.00007 -0.00007 -1.49432 D64 0.59435 0.00000 0.00000 -0.00036 -0.00036 0.59399 D65 -3.08330 0.00000 0.00000 -0.00014 -0.00014 -3.08345 D66 -0.68563 0.00000 0.00000 -0.00026 -0.00026 -0.68589 D67 1.64522 0.00000 0.00000 0.00013 0.00013 1.64535 D68 1.27118 0.00000 0.00000 0.00022 0.00022 1.27141 D69 -2.92340 0.00000 0.00000 -0.00007 -0.00007 -2.92347 D70 -0.31787 0.00000 0.00000 0.00016 0.00016 -0.31772 D71 2.07980 0.00000 0.00000 0.00004 0.00004 2.07984 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000687 0.001800 YES RMS Displacement 0.000157 0.001200 YES Predicted change in Energy=-2.966519D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3932 -DE/DX = 0.0 ! ! R2 R(1,6) 2.2062 -DE/DX = 0.0 ! ! R3 R(1,7) 1.087 -DE/DX = 0.0 ! ! R4 R(1,10) 2.4682 -DE/DX = 0.0 ! ! R5 R(1,11) 2.6537 -DE/DX = 0.0 ! ! R6 R(1,12) 1.0869 -DE/DX = 0.0 ! ! R7 R(2,3) 1.3932 -DE/DX = 0.0 ! ! R8 R(2,5) 2.8567 -DE/DX = 0.0 ! ! R9 R(2,8) 1.0912 -DE/DX = 0.0 ! ! R10 R(3,4) 2.2062 -DE/DX = 0.0 ! ! R11 R(3,13) 1.087 -DE/DX = 0.0 ! ! R12 R(3,14) 1.0869 -DE/DX = 0.0 ! ! R13 R(3,15) 2.4681 -DE/DX = 0.0 ! ! R14 R(3,16) 2.6537 -DE/DX = 0.0 ! ! R15 R(4,5) 1.3932 -DE/DX = 0.0 ! ! R16 R(4,13) 2.6537 -DE/DX = 0.0 ! ! R17 R(4,14) 2.4681 -DE/DX = 0.0 ! ! R18 R(4,15) 1.0869 -DE/DX = 0.0 ! ! R19 R(4,16) 1.087 -DE/DX = 0.0 ! ! R20 R(5,6) 1.3932 -DE/DX = 0.0 ! ! R21 R(5,9) 1.0912 -DE/DX = 0.0 ! ! R22 R(6,7) 2.6537 -DE/DX = 0.0 ! ! R23 R(6,10) 1.0869 -DE/DX = 0.0 ! ! R24 R(6,11) 1.087 -DE/DX = 0.0 ! ! R25 R(6,12) 2.4682 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.4988 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7236 -DE/DX = 0.0 ! ! A3 A(2,1,10) 115.0602 -DE/DX = 0.0 ! ! A4 A(2,1,11) 115.8969 -DE/DX = 0.0 ! ! A5 A(2,1,12) 118.9381 -DE/DX = 0.0 ! ! A6 A(7,1,10) 111.6442 -DE/DX = 0.0 ! ! A7 A(7,1,11) 78.3294 -DE/DX = 0.0 ! ! A8 A(7,1,12) 114.4238 -DE/DX = 0.0 ! ! A9 A(10,1,11) 41.6102 -DE/DX = 0.0 ! ! A10 A(10,1,12) 64.3887 -DE/DX = 0.0 ! ! A11 A(11,1,12) 100.2732 -DE/DX = 0.0 ! ! A12 A(1,2,3) 122.2698 -DE/DX = 0.0 ! ! A13 A(1,2,5) 76.5012 -DE/DX = 0.0 ! ! A14 A(1,2,8) 117.1443 -DE/DX = 0.0 ! ! A15 A(3,2,5) 76.5008 -DE/DX = 0.0 ! ! A16 A(3,2,8) 117.1436 -DE/DX = 0.0 ! ! A17 A(5,2,8) 99.8365 -DE/DX = 0.0 ! ! A18 A(2,3,4) 103.4992 -DE/DX = 0.0 ! ! A19 A(2,3,13) 119.7242 -DE/DX = 0.0 ! ! A20 A(2,3,14) 118.9391 -DE/DX = 0.0 ! ! A21 A(2,3,15) 115.061 -DE/DX = 0.0 ! ! A22 A(2,3,16) 115.8975 -DE/DX = 0.0 ! ! A23 A(13,3,14) 114.4248 -DE/DX = 0.0 ! ! A24 A(13,3,15) 111.6412 -DE/DX = 0.0 ! ! A25 A(13,3,16) 78.3248 -DE/DX = 0.0 ! ! A26 A(14,3,15) 64.3862 -DE/DX = 0.0 ! ! A27 A(14,3,16) 100.2719 -DE/DX = 0.0 ! ! A28 A(15,3,16) 41.6115 -DE/DX = 0.0 ! ! A29 A(3,4,5) 103.4992 -DE/DX = 0.0 ! ! A30 A(5,4,13) 115.8975 -DE/DX = 0.0 ! ! A31 A(5,4,14) 115.061 -DE/DX = 0.0 ! ! A32 A(5,4,15) 118.9391 -DE/DX = 0.0 ! ! A33 A(5,4,16) 119.7242 -DE/DX = 0.0 ! ! A34 A(13,4,14) 41.6115 -DE/DX = 0.0 ! ! A35 A(13,4,15) 100.2719 -DE/DX = 0.0 ! ! A36 A(13,4,16) 78.3248 -DE/DX = 0.0 ! ! A37 A(14,4,15) 64.3862 -DE/DX = 0.0 ! ! A38 A(14,4,16) 111.6412 -DE/DX = 0.0 ! ! A39 A(15,4,16) 114.4248 -DE/DX = 0.0 ! ! A40 A(2,5,4) 76.5008 -DE/DX = 0.0 ! ! A41 A(2,5,6) 76.5012 -DE/DX = 0.0 ! ! A42 A(2,5,9) 99.8365 -DE/DX = 0.0 ! ! A43 A(4,5,6) 122.2698 -DE/DX = 0.0 ! ! A44 A(4,5,9) 117.1436 -DE/DX = 0.0 ! ! A45 A(6,5,9) 117.1443 -DE/DX = 0.0 ! ! A46 A(1,6,5) 103.4988 -DE/DX = 0.0 ! ! A47 A(5,6,7) 115.8969 -DE/DX = 0.0 ! ! A48 A(5,6,10) 118.9381 -DE/DX = 0.0 ! ! A49 A(5,6,11) 119.7236 -DE/DX = 0.0 ! ! A50 A(5,6,12) 115.0602 -DE/DX = 0.0 ! ! A51 A(7,6,10) 100.2732 -DE/DX = 0.0 ! ! A52 A(7,6,11) 78.3294 -DE/DX = 0.0 ! ! A53 A(7,6,12) 41.6102 -DE/DX = 0.0 ! ! A54 A(10,6,11) 114.4238 -DE/DX = 0.0 ! ! A55 A(10,6,12) 64.3887 -DE/DX = 0.0 ! ! A56 A(11,6,12) 111.6442 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.1831 -DE/DX = 0.0 ! ! D2 D(6,1,2,5) 0.0 -DE/DX = 0.0 ! ! D3 D(6,1,2,8) -94.2644 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 176.6602 -DE/DX = 0.0 ! ! D5 D(7,1,2,5) 112.4772 -DE/DX = 0.0 ! ! D6 D(7,1,2,8) 18.2128 -DE/DX = 0.0 ! ! D7 D(10,1,2,3) 39.2835 -DE/DX = 0.0 ! ! D8 D(10,1,2,5) -24.8996 -DE/DX = 0.0 ! ! D9 D(10,1,2,8) -119.164 -DE/DX = 0.0 ! ! D10 D(11,1,2,3) 85.614 -DE/DX = 0.0 ! ! D11 D(11,1,2,5) 21.4309 -DE/DX = 0.0 ! ! D12 D(11,1,2,8) -72.8335 -DE/DX = 0.0 ! ! D13 D(12,1,2,3) -34.0538 -DE/DX = 0.0 ! ! D14 D(12,1,2,5) -98.2369 -DE/DX = 0.0 ! ! D15 D(12,1,2,8) 167.4987 -DE/DX = 0.0 ! ! D16 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D17 D(1,2,3,4) -64.1833 -DE/DX = 0.0 ! ! D18 D(1,2,3,13) -176.6565 -DE/DX = 0.0 ! ! D19 D(1,2,3,14) 34.052 -DE/DX = 0.0 ! ! D20 D(1,2,3,15) -39.2831 -DE/DX = 0.0 ! ! D21 D(1,2,3,16) -85.6154 -DE/DX = 0.0 ! ! D22 D(5,2,3,4) 0.0 -DE/DX = 0.0 ! ! D23 D(5,2,3,13) -112.4732 -DE/DX = 0.0 ! ! D24 D(5,2,3,14) 98.2353 -DE/DX = 0.0 ! ! D25 D(5,2,3,15) 24.9002 -DE/DX = 0.0 ! ! D26 D(5,2,3,16) -21.4321 -DE/DX = 0.0 ! ! D27 D(8,2,3,4) 94.2643 -DE/DX = 0.0 ! ! D28 D(8,2,3,13) -18.2089 -DE/DX = 0.0 ! ! D29 D(8,2,3,14) -167.5004 -DE/DX = 0.0 ! ! D30 D(8,2,3,15) 119.1646 -DE/DX = 0.0 ! ! D31 D(8,2,3,16) 72.8322 -DE/DX = 0.0 ! ! D32 D(1,2,5,4) 128.4846 -DE/DX = 0.0 ! ! D33 D(1,2,5,6) 0.0 -DE/DX = 0.0 ! ! D34 D(1,2,5,9) -115.7581 -DE/DX = 0.0 ! ! D35 D(3,2,5,4) 0.0 -DE/DX = 0.0 ! ! D36 D(3,2,5,6) -128.4846 -DE/DX = 0.0 ! ! D37 D(3,2,5,9) 115.7573 -DE/DX = 0.0 ! ! D38 D(8,2,5,4) -115.7573 -DE/DX = 0.0 ! ! D39 D(8,2,5,6) 115.7581 -DE/DX = 0.0 ! ! D40 D(8,2,5,9) 0.0 -DE/DX = 0.0 ! ! D41 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D42 D(3,4,5,2) 0.0 -DE/DX = 0.0 ! ! D43 D(3,4,5,6) 64.1833 -DE/DX = 0.0 ! ! D44 D(3,4,5,9) -94.2643 -DE/DX = 0.0 ! ! D45 D(13,4,5,2) 21.4321 -DE/DX = 0.0 ! ! D46 D(13,4,5,6) 85.6154 -DE/DX = 0.0 ! ! D47 D(13,4,5,9) -72.8322 -DE/DX = 0.0 ! ! D48 D(14,4,5,2) -24.9002 -DE/DX = 0.0 ! ! D49 D(14,4,5,6) 39.2831 -DE/DX = 0.0 ! ! D50 D(14,4,5,9) -119.1646 -DE/DX = 0.0 ! ! D51 D(15,4,5,2) -98.2353 -DE/DX = 0.0 ! ! D52 D(15,4,5,6) -34.052 -DE/DX = 0.0 ! ! D53 D(15,4,5,9) 167.5004 -DE/DX = 0.0 ! ! D54 D(16,4,5,2) 112.4732 -DE/DX = 0.0 ! ! D55 D(16,4,5,6) 176.6565 -DE/DX = 0.0 ! ! D56 D(16,4,5,9) 18.2089 -DE/DX = 0.0 ! ! D57 D(2,5,6,1) 0.0 -DE/DX = 0.0 ! ! D58 D(2,5,6,7) -21.4309 -DE/DX = 0.0 ! ! D59 D(2,5,6,10) 98.2369 -DE/DX = 0.0 ! ! D60 D(2,5,6,11) -112.4772 -DE/DX = 0.0 ! ! D61 D(2,5,6,12) 24.8996 -DE/DX = 0.0 ! ! D62 D(4,5,6,1) -64.1831 -DE/DX = 0.0 ! ! D63 D(4,5,6,7) -85.614 -DE/DX = 0.0 ! ! D64 D(4,5,6,10) 34.0538 -DE/DX = 0.0 ! ! D65 D(4,5,6,11) -176.6602 -DE/DX = 0.0 ! ! D66 D(4,5,6,12) -39.2835 -DE/DX = 0.0 ! ! D67 D(9,5,6,1) 94.2644 -DE/DX = 0.0 ! ! D68 D(9,5,6,7) 72.8335 -DE/DX = 0.0 ! ! D69 D(9,5,6,10) -167.4987 -DE/DX = 0.0 ! ! D70 D(9,5,6,11) -18.2128 -DE/DX = 0.0 ! ! D71 D(9,5,6,12) 119.164 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-100|Freq|RB3LYP|6-31G(d)|C6H10|MAW210|30-Nov-2012|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq||boa t_ts_opt_631G_maw||0,1|C,0.6964049825,1.0173946588,1.1031216322|C,-0.3 698075262,0.1816062433,1.4283389589|C,-0.3790810448,-1.1731165252,1.10 31109358|C,-0.3790810448,-1.1731165252,-1.1031109358|C,-0.3698075262,0 .1816062433,-1.4283389589|C,0.6964049825,1.0173946588,-1.1031216322|H, 0.6370232089,2.0791515275,1.3282416919|H,-1.3348780787,0.6554245459,1. 6147485511|H,-1.3348780787,0.6554245459,-1.6147485511|H,1.7046343499,0 .6116414235,-1.112869748|H,0.6370232089,2.0791515275,-1.3282416919|H,1 .7046343499,0.6116414235,1.112869748|H,-1.2554957458,-1.7754239917,1.3 281628477|H,0.5585171461,-1.7227290075,1.1128236875|H,0.5585171461,-1. 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WHEN YOU BELIEVE SOMETHING IS RIGHT OR WRONG, TRUE OR FALSE, YOU BELIEVE THE ASSUMPTIONS IN THE WORDS WHICH EXPRESS THE ARGUMENTS. SUCH ASSUMPTIONS ARE OFTEN FULL OF HOLES, BUT REMAIN MOST PRECIOUS TO THE CONVINCED. -- THE OPEN-ENDED PROOF FROM THE PANOPLIA PROPHETICA CHILDREN OF DUNE BY FRANK HERBERT Job cpu time: 0 days 0 hours 5 minutes 6.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 30 17:08:46 2012.