Entering Link 1 = C:\G09W\l1.exe PID= 3188. 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 11-Mar-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=2GB --------------------------------------- # opt=(calcall,ts) freq rb3lyp/6-31g(d) --------------------------------------- 1/5=1,10=4,14=-1,18=20,26=3,38=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=1,71=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=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20/3(3); 2/9=110/2; 7/8=1,9=1,25=1,44=-1/16; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,116=1/1,2,3; 4/5=5,16=3/1; 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=1/2; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99//99; ------------------ Boat_TS_OptandFreq ------------------ Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -1.07027 -1.20611 -0.17811 C -1.38972 0.0005 0.41389 C -1.0695 1.20662 -0.17863 C 1.07032 1.20611 -0.1781 C 1.3897 -0.0005 0.41392 C 1.06949 -1.20663 -0.1786 H -1.2767 -2.12339 0.34085 H -1.56689 0.00079 1.47558 H 1.56669 -0.00079 1.47564 H 1.27547 -2.12432 0.33981 H 1.09564 -1.28093 -1.24997 H -1.09669 -1.28101 -1.24942 H -1.27547 2.12432 0.33977 H -1.09553 1.28092 -1.24999 H 1.0968 1.28104 -1.2494 H 1.27661 2.12339 0.34092 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) 2.1398 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0739 calculate D2E/DX2 analytically ! ! R4 R(1,10) 2.5717 calculate D2E/DX2 analytically ! ! R5 R(1,11) 2.4178 calculate D2E/DX2 analytically ! ! R6 R(1,12) 1.0742 calculate D2E/DX2 analytically ! ! R7 R(2,3) 1.3814 calculate D2E/DX2 analytically ! ! R8 R(2,5) 2.7794 calculate D2E/DX2 analytically ! ! R9 R(2,8) 1.0764 calculate D2E/DX2 analytically ! ! R10 R(3,4) 2.1398 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) 2.4176 calculate D2E/DX2 analytically ! ! R14 R(3,16) 2.5719 calculate D2E/DX2 analytically ! ! R15 R(4,5) 1.3814 calculate D2E/DX2 analytically ! ! R16 R(4,13) 2.5718 calculate D2E/DX2 analytically ! ! R17 R(4,14) 2.4177 calculate D2E/DX2 analytically ! ! R18 R(4,15) 1.0742 calculate D2E/DX2 analytically ! ! R19 R(4,16) 1.0739 calculate D2E/DX2 analytically ! ! R20 R(5,6) 1.3814 calculate D2E/DX2 analytically ! ! R21 R(5,9) 1.0764 calculate D2E/DX2 analytically ! ! R22 R(6,7) 2.5719 calculate D2E/DX2 analytically ! ! R23 R(6,10) 1.0739 calculate D2E/DX2 analytically ! ! R24 R(6,11) 1.0743 calculate D2E/DX2 analytically ! ! R25 R(6,12) 2.4175 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.3885 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.636 calculate D2E/DX2 analytically ! ! A3 A(2,1,10) 115.8787 calculate D2E/DX2 analytically ! ! A4 A(2,1,11) 115.0975 calculate D2E/DX2 analytically ! ! A5 A(2,1,12) 118.854 calculate D2E/DX2 analytically ! ! A6 A(7,1,10) 76.8826 calculate D2E/DX2 analytically ! ! A7 A(7,1,11) 111.0999 calculate D2E/DX2 analytically ! ! A8 A(7,1,12) 114.6851 calculate D2E/DX2 analytically ! ! A9 A(10,1,11) 42.3645 calculate D2E/DX2 analytically ! ! A10 A(10,1,12) 101.4418 calculate D2E/DX2 analytically ! ! A11 A(11,1,12) 65.0242 calculate D2E/DX2 analytically ! ! A12 A(1,2,3) 121.6806 calculate D2E/DX2 analytically ! ! A13 A(1,2,5) 76.6116 calculate D2E/DX2 analytically ! ! A14 A(1,2,8) 117.4507 calculate D2E/DX2 analytically ! ! A15 A(3,2,5) 76.6153 calculate D2E/DX2 analytically ! ! A16 A(3,2,8) 117.4507 calculate D2E/DX2 analytically ! ! A17 A(5,2,8) 99.4731 calculate D2E/DX2 analytically ! ! A18 A(2,3,4) 103.3848 calculate D2E/DX2 analytically ! ! A19 A(2,3,13) 119.6423 calculate D2E/DX2 analytically ! ! A20 A(2,3,14) 118.8506 calculate D2E/DX2 analytically ! ! A21 A(2,3,15) 115.1221 calculate D2E/DX2 analytically ! ! A22 A(2,3,16) 115.851 calculate D2E/DX2 analytically ! ! A23 A(13,3,14) 114.687 calculate D2E/DX2 analytically ! ! A24 A(13,3,15) 111.0599 calculate D2E/DX2 analytically ! ! A25 A(13,3,16) 76.8703 calculate D2E/DX2 analytically ! ! A26 A(14,3,15) 65.031 calculate D2E/DX2 analytically ! ! A27 A(14,3,16) 101.4738 calculate D2E/DX2 analytically ! ! A28 A(15,3,16) 42.3639 calculate D2E/DX2 analytically ! ! A29 A(3,4,5) 103.3859 calculate D2E/DX2 analytically ! ! A30 A(5,4,13) 115.8764 calculate D2E/DX2 analytically ! ! A31 A(5,4,14) 115.0955 calculate D2E/DX2 analytically ! ! A32 A(5,4,15) 118.8553 calculate D2E/DX2 analytically ! ! A33 A(5,4,16) 119.6371 calculate D2E/DX2 analytically ! ! A34 A(13,4,14) 42.3645 calculate D2E/DX2 analytically ! ! A35 A(13,4,15) 101.4434 calculate D2E/DX2 analytically ! ! A36 A(13,4,16) 76.8756 calculate D2E/DX2 analytically ! ! A37 A(14,4,15) 65.0264 calculate D2E/DX2 analytically ! ! A38 A(14,4,16) 111.0946 calculate D2E/DX2 analytically ! ! A39 A(15,4,16) 114.6865 calculate D2E/DX2 analytically ! ! A40 A(2,5,4) 76.6139 calculate D2E/DX2 analytically ! ! A41 A(2,5,6) 76.6156 calculate D2E/DX2 analytically ! ! A42 A(2,5,9) 99.4647 calculate D2E/DX2 analytically ! ! A43 A(4,5,6) 121.6814 calculate D2E/DX2 analytically ! ! A44 A(4,5,9) 117.4496 calculate D2E/DX2 analytically ! ! A45 A(6,5,9) 117.449 calculate D2E/DX2 analytically ! ! A46 A(1,6,5) 103.3843 calculate D2E/DX2 analytically ! ! A47 A(5,6,7) 115.8509 calculate D2E/DX2 analytically ! ! A48 A(5,6,10) 119.6414 calculate D2E/DX2 analytically ! ! A49 A(5,6,11) 118.8491 calculate D2E/DX2 analytically ! ! A50 A(5,6,12) 115.1215 calculate D2E/DX2 analytically ! ! A51 A(7,6,10) 76.8724 calculate D2E/DX2 analytically ! ! A52 A(7,6,11) 101.4775 calculate D2E/DX2 analytically ! ! A53 A(7,6,12) 42.3635 calculate D2E/DX2 analytically ! ! A54 A(10,6,11) 114.6867 calculate D2E/DX2 analytically ! ! A55 A(10,6,12) 111.0619 calculate D2E/DX2 analytically ! ! A56 A(11,6,12) 65.0354 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.7378 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,5) -0.0157 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,8) -93.8575 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) 175.9994 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,5) 111.2459 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,8) 17.4041 calculate D2E/DX2 analytically ! ! D7 D(10,1,2,3) 86.8141 calculate D2E/DX2 analytically ! ! D8 D(10,1,2,5) 22.0606 calculate D2E/DX2 analytically ! ! D9 D(10,1,2,8) -71.7813 calculate D2E/DX2 analytically ! ! D10 D(11,1,2,3) 39.6283 calculate D2E/DX2 analytically ! ! D11 D(11,1,2,5) -25.1251 calculate D2E/DX2 analytically ! ! D12 D(11,1,2,8) -118.967 calculate D2E/DX2 analytically ! ! D13 D(12,1,2,3) -34.4528 calculate D2E/DX2 analytically ! ! D14 D(12,1,2,5) -99.2063 calculate D2E/DX2 analytically ! ! D15 D(12,1,2,8) 166.9518 calculate D2E/DX2 analytically ! ! D16 D(2,1,6,5) 0.0315 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,4) -64.7671 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,13) -176.0114 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,14) 34.4303 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,15) -39.6686 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,16) -86.854 calculate D2E/DX2 analytically ! ! D22 D(5,2,3,4) -0.0155 calculate D2E/DX2 analytically ! ! D23 D(5,2,3,13) -111.2598 calculate D2E/DX2 analytically ! ! D24 D(5,2,3,14) 99.1819 calculate D2E/DX2 analytically ! ! D25 D(5,2,3,15) 25.0829 calculate D2E/DX2 analytically ! ! D26 D(5,2,3,16) -22.1024 calculate D2E/DX2 analytically ! ! D27 D(8,2,3,4) 93.8282 calculate D2E/DX2 analytically ! ! D28 D(8,2,3,13) -17.4161 calculate D2E/DX2 analytically ! ! D29 D(8,2,3,14) -166.9744 calculate D2E/DX2 analytically ! ! D30 D(8,2,3,15) 118.9267 calculate D2E/DX2 analytically ! ! D31 D(8,2,3,16) 71.7413 calculate D2E/DX2 analytically ! ! D32 D(1,2,5,4) 127.7267 calculate D2E/DX2 analytically ! ! D33 D(1,2,5,6) 0.0243 calculate D2E/DX2 analytically ! ! D34 D(1,2,5,9) -116.1243 calculate D2E/DX2 analytically ! ! D35 D(3,2,5,4) 0.024 calculate D2E/DX2 analytically ! ! D36 D(3,2,5,6) -127.6785 calculate D2E/DX2 analytically ! ! D37 D(3,2,5,9) 116.173 calculate D2E/DX2 analytically ! ! D38 D(8,2,5,4) -116.1248 calculate D2E/DX2 analytically ! ! D39 D(8,2,5,6) 116.1728 calculate D2E/DX2 analytically ! ! D40 D(8,2,5,9) 0.0242 calculate D2E/DX2 analytically ! ! D41 D(2,3,4,5) 0.0312 calculate D2E/DX2 analytically ! ! D42 D(3,4,5,2) -0.0155 calculate D2E/DX2 analytically ! ! D43 D(3,4,5,6) 64.7397 calculate D2E/DX2 analytically ! ! D44 D(3,4,5,9) -93.8492 calculate D2E/DX2 analytically ! ! D45 D(13,4,5,2) 22.0599 calculate D2E/DX2 analytically ! ! D46 D(13,4,5,6) 86.8151 calculate D2E/DX2 analytically ! ! D47 D(13,4,5,9) -71.7737 calculate D2E/DX2 analytically ! ! D48 D(14,4,5,2) -25.1249 calculate D2E/DX2 analytically ! ! D49 D(14,4,5,6) 39.6303 calculate D2E/DX2 analytically ! ! D50 D(14,4,5,9) -118.9586 calculate D2E/DX2 analytically ! ! D51 D(15,4,5,2) -99.2082 calculate D2E/DX2 analytically ! ! D52 D(15,4,5,6) -34.453 calculate D2E/DX2 analytically ! ! D53 D(15,4,5,9) 166.9582 calculate D2E/DX2 analytically ! ! D54 D(16,4,5,2) 111.2358 calculate D2E/DX2 analytically ! ! D55 D(16,4,5,6) 175.9909 calculate D2E/DX2 analytically ! ! D56 D(16,4,5,9) 17.4021 calculate D2E/DX2 analytically ! ! D57 D(2,5,6,1) -0.0157 calculate D2E/DX2 analytically ! ! D58 D(2,5,6,7) -22.1007 calculate D2E/DX2 analytically ! ! D59 D(2,5,6,10) -111.2602 calculate D2E/DX2 analytically ! ! D60 D(2,5,6,11) 99.1874 calculate D2E/DX2 analytically ! ! D61 D(2,5,6,12) 25.084 calculate D2E/DX2 analytically ! ! D62 D(4,5,6,1) -64.77 calculate D2E/DX2 analytically ! ! D63 D(4,5,6,7) -86.8551 calculate D2E/DX2 analytically ! ! D64 D(4,5,6,10) -176.0145 calculate D2E/DX2 analytically ! ! D65 D(4,5,6,11) 34.4331 calculate D2E/DX2 analytically ! ! D66 D(4,5,6,12) -39.6703 calculate D2E/DX2 analytically ! ! D67 D(9,5,6,1) 93.8189 calculate D2E/DX2 analytically ! ! D68 D(9,5,6,7) 71.7339 calculate D2E/DX2 analytically ! ! D69 D(9,5,6,10) -17.4256 calculate D2E/DX2 analytically ! ! D70 D(9,5,6,11) -166.978 calculate D2E/DX2 analytically ! ! D71 D(9,5,6,12) 118.9186 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 -1.070271 -1.206108 -0.178113 2 6 0 -1.389722 0.000500 0.413890 3 6 0 -1.069499 1.206622 -0.178625 4 6 0 1.070317 1.206108 -0.178100 5 6 0 1.389698 -0.000497 0.413919 6 6 0 1.069491 -1.206629 -0.178604 7 1 0 -1.276703 -2.123386 0.340853 8 1 0 -1.566887 0.000787 1.475580 9 1 0 1.566685 -0.000786 1.475637 10 1 0 1.275467 -2.124318 0.339807 11 1 0 1.095643 -1.280925 -1.249965 12 1 0 -1.096689 -1.281014 -1.249418 13 1 0 -1.275472 2.124324 0.339770 14 1 0 -1.095531 1.280918 -1.249987 15 1 0 1.096802 1.281037 -1.249404 16 1 0 1.276605 2.123387 0.340922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381456 0.000000 3 C 2.412730 1.381429 0.000000 4 C 3.225043 2.802808 2.139816 0.000000 5 C 2.802757 2.779420 2.802837 1.381444 0.000000 6 C 2.139762 2.802845 3.224757 2.412737 1.381438 7 H 1.073936 2.128145 3.376647 4.106500 3.409060 8 H 2.106638 1.076370 2.106615 3.338009 3.141420 9 H 3.337848 3.141282 3.338245 2.106613 1.076369 10 H 2.571738 3.409336 4.106434 3.376692 2.128182 11 H 2.417777 3.253844 3.467492 2.708296 2.120017 12 H 1.074245 2.120080 2.708444 3.468344 3.254003 13 H 3.376698 2.128186 1.073934 2.571777 3.409324 14 H 2.708293 2.120025 1.074250 2.417734 3.253763 15 H 3.468394 3.254093 2.417636 1.074248 2.120085 16 H 4.106429 3.408999 2.571885 1.073936 2.128145 6 7 8 9 10 6 C 0.000000 7 H 2.571946 0.000000 8 H 3.338363 2.425680 0.000000 9 H 2.106602 3.725322 3.133572 0.000000 10 H 1.073932 2.552170 3.726262 2.425759 0.000000 11 H 1.074252 2.977997 4.020006 3.047875 1.808597 12 H 2.417542 1.808579 3.047903 4.019760 2.977234 13 H 4.106435 4.247710 2.425777 3.726143 4.955628 14 H 3.467430 3.762031 3.047889 4.019849 4.443502 15 H 2.708476 4.444383 4.019927 3.047902 3.762174 16 H 3.376657 4.955246 3.725363 2.425662 4.247705 11 12 13 14 15 11 H 0.000000 12 H 2.192332 0.000000 13 H 4.443553 3.762155 0.000000 14 H 3.371095 2.561932 1.808602 0.000000 15 H 2.561962 3.372760 2.977296 2.192333 0.000000 16 H 3.762048 4.444283 2.552077 2.977881 1.808596 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.070269 1.206110 0.178113 2 6 0 -1.389722 -0.000498 -0.413890 3 6 0 -1.069501 -1.206620 0.178625 4 6 0 1.070315 -1.206110 0.178100 5 6 0 1.389698 0.000495 -0.413919 6 6 0 1.069493 1.206627 0.178604 7 1 0 -1.276699 2.123388 -0.340853 8 1 0 -1.566887 -0.000784 -1.475580 9 1 0 1.566685 0.000783 -1.475637 10 1 0 1.275471 2.124316 -0.339807 11 1 0 1.095645 1.280923 1.249965 12 1 0 -1.096687 1.281016 1.249418 13 1 0 -1.275476 -2.124322 -0.339770 14 1 0 -1.095533 -1.280916 1.249987 15 1 0 1.096800 -1.281039 1.249404 16 1 0 1.276601 -2.123389 -0.340922 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5350205 3.7592435 2.3804244 Standard basis: 6-31G(d) (6D, 7F) There are 110 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 228.8384741329 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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=19757435. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.540467267 A.U. after 12 cycles Convg = 0.8732D-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 electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463113. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.02D+02 7.57D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.17D+01 7.43D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 9.09D-02 7.35D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 9.60D-05 2.75D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 6.57D-08 5.60D-05. 22 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.43D-11 1.58D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.74D-14 4.03D-08. Inverted reduced A of dimension 265 with in-core refinement. Isotropic polarizability for W= 0.000000 67.11 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 -- -10.17905 -10.17905 -10.17904 -10.17904 -10.16593 Alpha occ. eigenvalues -- -10.16590 -0.80360 -0.75960 -0.69099 -0.63894 Alpha occ. eigenvalues -- -0.56784 -0.52634 -0.48258 -0.45114 -0.43956 Alpha occ. eigenvalues -- -0.39942 -0.38163 -0.37377 -0.35302 -0.34429 Alpha occ. eigenvalues -- -0.33460 -0.23466 -0.20691 Alpha virt. eigenvalues -- 0.00094 0.02225 0.09751 0.11803 0.13195 Alpha virt. eigenvalues -- 0.14516 0.14700 0.17899 0.18951 0.19804 Alpha virt. eigenvalues -- 0.20297 0.23940 0.24200 0.26937 0.33063 Alpha virt. eigenvalues -- 0.36954 0.41462 0.48178 0.50551 0.54229 Alpha virt. eigenvalues -- 0.55708 0.55982 0.57931 0.61235 0.62068 Alpha virt. eigenvalues -- 0.64043 0.64994 0.67849 0.72210 0.74158 Alpha virt. eigenvalues -- 0.78732 0.80568 0.84659 0.86292 0.88311 Alpha virt. eigenvalues -- 0.88543 0.89227 0.90476 0.91757 0.93641 Alpha virt. eigenvalues -- 0.95240 0.96985 0.99362 1.02543 1.13164 Alpha virt. eigenvalues -- 1.15351 1.22145 1.24562 1.29272 1.42461 Alpha virt. eigenvalues -- 1.52181 1.55530 1.56355 1.63389 1.66407 Alpha virt. eigenvalues -- 1.73484 1.77608 1.82356 1.86826 1.91871 Alpha virt. eigenvalues -- 1.97182 2.03279 2.05890 2.07547 2.10076 Alpha virt. eigenvalues -- 2.10208 2.17891 2.19777 2.27048 2.27211 Alpha virt. eigenvalues -- 2.32447 2.33688 2.38864 2.52121 2.53123 Alpha virt. eigenvalues -- 2.59519 2.61013 2.77419 2.82976 2.87284 Alpha virt. eigenvalues -- 2.92560 4.14231 4.27744 4.31848 4.40362 Alpha virt. eigenvalues -- 4.43179 4.54730 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.096555 0.575883 -0.041930 -0.025142 -0.029082 0.108866 2 C 0.575883 4.718041 0.575927 -0.029081 -0.050103 -0.029096 3 C -0.041930 0.575927 5.096509 0.108835 -0.029094 -0.025136 4 C -0.025142 -0.029081 0.108835 5.096558 0.575905 -0.041933 5 C -0.029082 -0.050103 -0.029094 0.575905 4.718041 0.575905 6 C 0.108866 -0.029096 -0.025136 -0.041933 0.575905 5.096509 7 H 0.366579 -0.025946 0.005721 0.000257 0.000407 -0.008865 8 H -0.056219 0.380618 -0.056221 0.000435 -0.001403 0.000436 9 H 0.000434 -0.001403 0.000436 -0.056218 0.380618 -0.056223 10 H -0.008873 0.000408 0.000257 0.005722 -0.025943 0.366582 11 H -0.014694 -0.001678 0.001411 -0.009739 -0.035288 0.372690 12 H 0.372690 -0.035276 -0.009740 0.001409 -0.001677 -0.014696 13 H 0.005721 -0.025943 0.366581 -0.008870 0.000408 0.000257 14 H -0.009740 -0.035286 0.372692 -0.014693 -0.001680 0.001411 15 H 0.001408 -0.001676 -0.014692 0.372690 -0.035276 -0.009740 16 H 0.000257 0.000406 -0.008865 0.366580 -0.025945 0.005721 7 8 9 10 11 12 1 C 0.366579 -0.056219 0.000434 -0.008873 -0.014694 0.372690 2 C -0.025946 0.380618 -0.001403 0.000408 -0.001678 -0.035276 3 C 0.005721 -0.056221 0.000436 0.000257 0.001411 -0.009740 4 C 0.000257 0.000435 -0.056218 0.005722 -0.009739 0.001409 5 C 0.000407 -0.001403 0.380618 -0.025943 -0.035288 -0.001677 6 C -0.008865 0.000436 -0.056223 0.366582 0.372690 -0.014696 7 H 0.567316 -0.007527 0.000077 -0.002168 0.001116 -0.042042 8 H -0.007527 0.619691 -0.000457 0.000077 -0.000072 0.006186 9 H 0.000077 -0.000457 0.619694 -0.007525 0.006187 -0.000072 10 H -0.002168 0.000077 -0.007525 0.567301 -0.042040 0.001114 11 H 0.001116 -0.000072 0.006187 -0.042040 0.574903 -0.005139 12 H -0.042042 0.006186 -0.000072 0.001114 -0.005139 0.574878 13 H -0.000240 -0.007525 0.000077 -0.000002 -0.000011 -0.000054 14 H -0.000054 0.006187 -0.000072 -0.000011 -0.000226 0.005327 15 H -0.000011 -0.000072 0.006186 -0.000054 0.005327 -0.000226 16 H -0.000002 0.000077 -0.007528 -0.000240 -0.000054 -0.000011 13 14 15 16 1 C 0.005721 -0.009740 0.001408 0.000257 2 C -0.025943 -0.035286 -0.001676 0.000406 3 C 0.366581 0.372692 -0.014692 -0.008865 4 C -0.008870 -0.014693 0.372690 0.366580 5 C 0.000408 -0.001680 -0.035276 -0.025945 6 C 0.000257 0.001411 -0.009740 0.005721 7 H -0.000240 -0.000054 -0.000011 -0.000002 8 H -0.007525 0.006187 -0.000072 0.000077 9 H 0.000077 -0.000072 0.006186 -0.007528 10 H -0.000002 -0.000011 -0.000054 -0.000240 11 H -0.000011 -0.000226 0.005327 -0.000054 12 H -0.000054 0.005327 -0.000226 -0.000011 13 H 0.567304 -0.042041 0.001114 -0.002168 14 H -0.042041 0.574898 -0.005138 0.001115 15 H 0.001114 -0.005138 0.574876 -0.042042 16 H -0.002168 0.001115 -0.042042 0.567311 Mulliken atomic charges: 1 1 C -0.342713 2 C -0.015794 3 C -0.342691 4 C -0.342715 5 C -0.015791 6 C -0.342689 7 H 0.145380 8 H 0.115789 9 H 0.115787 10 H 0.145395 11 H 0.147307 12 H 0.147326 13 H 0.145392 14 H 0.147310 15 H 0.147324 16 H 0.145384 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.050007 2 C 0.099995 3 C -0.049990 4 C -0.050007 5 C 0.099996 6 C -0.049988 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.077564 2 C -0.133764 3 C 0.077615 4 C 0.077557 5 C -0.133777 6 C 0.077643 7 H -0.004847 8 H 0.007448 9 H 0.007447 10 H -0.004819 11 H -0.009621 12 H -0.009597 13 H -0.004812 14 H -0.009612 15 H -0.009591 16 H -0.004835 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.063121 2 C -0.126316 3 C 0.063191 4 C 0.063131 5 C -0.126330 6 C 0.063203 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): = 585.5070 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0568 Tot= 0.0568 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.6481 YY= -35.5365 ZZ= -35.4734 XY= -0.0018 XZ= 0.0004 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.7621 YY= 2.3495 ZZ= 2.4126 XY= -0.0018 XZ= 0.0004 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0008 YYY= -0.0004 ZZZ= 1.1656 XYY= -0.0002 XXY= 0.0007 XXZ= -2.1617 XZZ= 0.0001 YZZ= -0.0001 YYZ= -1.5956 XYZ= -0.0009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -413.3084 YYYY= -311.9748 ZZZZ= -93.7879 XXXY= -0.0111 XXXZ= 0.0026 YYYX= 0.0004 YYYZ= 0.0002 ZZZX= 0.0006 ZZZY= -0.0001 XXYY= -115.8559 XXZZ= -75.5253 YYZZ= -68.7218 XXYZ= -0.0001 YYXZ= 0.0002 ZZXY= -0.0034 N-N= 2.288384741329D+02 E-N=-1.000096889438D+03 KE= 2.325255663786D+02 Exact polarizability: 69.255 -0.005 78.148 0.001 0.000 53.915 Approx polarizability: 117.734 -0.010 133.382 0.001 -0.002 79.731 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002434877 -0.002102426 0.001151237 2 6 -0.009525160 -0.000000296 -0.002241367 3 6 0.002429319 0.002106283 0.001152622 4 6 -0.002428768 0.002102364 0.001153837 5 6 0.009521313 0.000004248 -0.002237138 6 6 -0.002435301 -0.002106611 0.001149682 7 1 -0.002868253 -0.008254998 0.003797588 8 1 -0.001042621 0.000002477 0.010227468 9 1 0.001044826 -0.000001920 0.010228924 10 1 0.002867404 -0.008258198 0.003795166 11 1 0.000742080 -0.001042652 -0.008941440 12 1 -0.000748218 -0.001042522 -0.008943390 13 1 -0.002868138 0.008256097 0.003793897 14 1 -0.000742346 0.001041335 -0.008941677 15 1 0.000746729 0.001042942 -0.008941453 16 1 0.002872258 0.008253877 0.003796044 ------------------------------------------------------------------- Cartesian Forces: Max 0.010228924 RMS 0.004871457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012526711 RMS 0.002974799 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 --- -0.01562 0.00119 0.00453 0.00491 0.00632 Eigenvalues --- 0.01010 0.01162 0.01267 0.01442 0.01460 Eigenvalues --- 0.01483 0.01622 0.01645 0.01707 0.02329 Eigenvalues --- 0.02362 0.03283 0.04505 0.05584 0.06093 Eigenvalues --- 0.07566 0.07614 0.08223 0.08694 0.08839 Eigenvalues --- 0.09417 0.09542 0.09751 0.28348 0.28820 Eigenvalues --- 0.28952 0.29082 0.29493 0.30023 0.32363 Eigenvalues --- 0.33109 0.37143 0.37917 0.38514 0.38960 Eigenvalues --- 0.40723 0.53910 Eigenvectors required to have negative eigenvalues: R2 R10 R22 R14 R4 1 -0.33728 0.33725 -0.22794 0.22789 -0.22784 R16 D14 D51 D24 D60 1 0.22784 -0.13396 0.13394 -0.13385 0.13384 RFO step: Lambda0=3.494706052D-10 Lambda=-4.54037005D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01756764 RMS(Int)= 0.00008638 Iteration 2 RMS(Cart)= 0.00005258 RMS(Int)= 0.00003362 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003362 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61057 0.01252 0.00000 0.02284 0.02284 2.63341 R2 4.04356 -0.00130 0.00000 0.06135 0.06133 4.10490 R3 2.02945 0.00682 0.00000 0.02327 0.02322 2.05267 R4 4.85988 0.00272 0.00000 0.08670 0.08678 4.94666 R5 4.56894 0.00202 0.00000 0.05370 0.05364 4.62257 R6 2.03003 0.00670 0.00000 0.02262 0.02265 2.05268 R7 2.61052 0.01252 0.00000 0.02287 0.02287 2.63339 R8 5.25234 0.00320 0.00000 0.10553 0.10553 5.35787 R9 2.03405 0.01026 0.00000 0.02641 0.02641 2.06046 R10 4.04367 -0.00130 0.00000 0.06125 0.06124 4.10491 R11 2.02944 0.00682 0.00000 0.02327 0.02322 2.05266 R12 2.03004 0.00670 0.00000 0.02261 0.02265 2.05269 R13 4.56867 0.00202 0.00000 0.05379 0.05373 4.62240 R14 4.86016 0.00272 0.00000 0.08661 0.08668 4.94684 R15 2.61055 0.01252 0.00000 0.02286 0.02286 2.63341 R16 4.85995 0.00272 0.00000 0.08665 0.08672 4.94667 R17 4.56885 0.00202 0.00000 0.05374 0.05368 4.62253 R18 2.03003 0.00670 0.00000 0.02261 0.02265 2.05268 R19 2.02945 0.00682 0.00000 0.02327 0.02322 2.05267 R20 2.61054 0.01253 0.00000 0.02286 0.02286 2.63340 R21 2.03404 0.01026 0.00000 0.02642 0.02642 2.06046 R22 4.86027 0.00272 0.00000 0.08654 0.08661 4.94689 R23 2.02944 0.00682 0.00000 0.02327 0.02322 2.05266 R24 2.03004 0.00670 0.00000 0.02261 0.02265 2.05269 R25 4.56849 0.00202 0.00000 0.05391 0.05385 4.62234 A1 1.80447 -0.00026 0.00000 0.00660 0.00654 1.81102 A2 2.08804 0.00086 0.00000 0.00066 0.00063 2.08867 A3 2.02247 0.00064 0.00000 0.00717 0.00715 2.02961 A4 2.00883 0.00049 0.00000 0.00543 0.00537 2.01421 A5 2.07439 0.00049 0.00000 -0.00052 -0.00053 2.07386 A6 1.34185 -0.00128 0.00000 0.01413 0.01408 1.35593 A7 1.93906 -0.00013 0.00000 0.00648 0.00641 1.94547 A8 2.00163 -0.00129 0.00000 -0.00604 -0.00607 1.99556 A9 0.73940 0.00187 0.00000 -0.00480 -0.00479 0.73461 A10 1.77049 0.00003 0.00000 -0.00981 -0.00977 1.76072 A11 1.13489 -0.00138 0.00000 -0.00623 -0.00619 1.12870 A12 2.12373 0.00103 0.00000 0.00462 0.00452 2.12824 A13 1.33712 0.00026 0.00000 -0.00660 -0.00655 1.33058 A14 2.04990 -0.00051 0.00000 -0.00485 -0.00486 2.04505 A15 1.33719 0.00026 0.00000 -0.00664 -0.00659 1.33060 A16 2.04990 -0.00052 0.00000 -0.00487 -0.00487 2.04503 A17 1.73613 -0.00029 0.00000 0.00202 0.00196 1.73809 A18 1.80441 -0.00026 0.00000 0.00664 0.00659 1.81099 A19 2.08815 0.00086 0.00000 0.00059 0.00055 2.08871 A20 2.07433 0.00049 0.00000 -0.00048 -0.00049 2.07384 A21 2.00926 0.00049 0.00000 0.00530 0.00524 2.01450 A22 2.02198 0.00064 0.00000 0.00736 0.00734 2.02932 A23 2.00167 -0.00129 0.00000 -0.00606 -0.00609 1.99558 A24 1.93836 -0.00013 0.00000 0.00676 0.00669 1.94505 A25 1.34164 -0.00128 0.00000 0.01424 0.01418 1.35582 A26 1.13501 -0.00138 0.00000 -0.00626 -0.00623 1.12878 A27 1.77105 0.00003 0.00000 -0.01001 -0.00998 1.76107 A28 0.73939 0.00187 0.00000 -0.00480 -0.00479 0.73460 A29 1.80442 -0.00026 0.00000 0.00663 0.00658 1.81100 A30 2.02242 0.00064 0.00000 0.00720 0.00717 2.02960 A31 2.00880 0.00049 0.00000 0.00547 0.00541 2.01420 A32 2.07442 0.00049 0.00000 -0.00054 -0.00055 2.07386 A33 2.08806 0.00086 0.00000 0.00065 0.00062 2.08868 A34 0.73940 0.00187 0.00000 -0.00480 -0.00479 0.73461 A35 1.77052 0.00003 0.00000 -0.00981 -0.00978 1.76074 A36 1.34173 -0.00128 0.00000 0.01422 0.01416 1.35590 A37 1.13492 -0.00138 0.00000 -0.00624 -0.00620 1.12872 A38 1.93897 -0.00013 0.00000 0.00654 0.00647 1.94544 A39 2.00166 -0.00129 0.00000 -0.00607 -0.00609 1.99557 A40 1.33717 0.00026 0.00000 -0.00663 -0.00658 1.33059 A41 1.33719 0.00026 0.00000 -0.00664 -0.00659 1.33061 A42 1.73599 -0.00029 0.00000 0.00211 0.00205 1.73803 A43 2.12374 0.00103 0.00000 0.00460 0.00450 2.12824 A44 2.04988 -0.00051 0.00000 -0.00484 -0.00484 2.04504 A45 2.04987 -0.00052 0.00000 -0.00484 -0.00485 2.04503 A46 1.80440 -0.00026 0.00000 0.00664 0.00659 1.81098 A47 2.02198 0.00064 0.00000 0.00735 0.00733 2.02931 A48 2.08814 0.00086 0.00000 0.00060 0.00057 2.08871 A49 2.07431 0.00050 0.00000 -0.00045 -0.00047 2.07384 A50 2.00925 0.00049 0.00000 0.00531 0.00525 2.01450 A51 1.34168 -0.00128 0.00000 0.01421 0.01415 1.35583 A52 1.77112 0.00003 0.00000 -0.01006 -0.01002 1.76109 A53 0.73938 0.00187 0.00000 -0.00480 -0.00478 0.73460 A54 2.00166 -0.00129 0.00000 -0.00606 -0.00608 1.99558 A55 1.93840 -0.00013 0.00000 0.00672 0.00665 1.94505 A56 1.13508 -0.00138 0.00000 -0.00632 -0.00628 1.12880 D1 1.12989 -0.00003 0.00000 -0.01634 -0.01635 1.11354 D2 -0.00027 0.00000 0.00000 0.00009 0.00009 -0.00019 D3 -1.63812 0.00010 0.00000 0.00012 0.00012 -1.63800 D4 3.07177 0.00018 0.00000 0.00150 0.00149 3.07326 D5 1.94161 0.00021 0.00000 0.01793 0.01793 1.95954 D6 0.30376 0.00031 0.00000 0.01796 0.01796 0.32172 D7 1.51519 0.00100 0.00000 -0.02044 -0.02046 1.49473 D8 0.38503 0.00103 0.00000 -0.00402 -0.00403 0.38100 D9 -1.25282 0.00113 0.00000 -0.00398 -0.00399 -1.25681 D10 0.69165 -0.00135 0.00000 -0.01762 -0.01764 0.67400 D11 -0.43852 -0.00132 0.00000 -0.00119 -0.00121 -0.43972 D12 -2.07637 -0.00121 0.00000 -0.00116 -0.00117 -2.07754 D13 -0.60132 -0.00009 0.00000 -0.01244 -0.01245 -0.61377 D14 -1.73148 -0.00005 0.00000 0.00399 0.00398 -1.72750 D15 2.91386 0.00005 0.00000 0.00402 0.00401 2.91787 D16 0.00055 0.00000 0.00000 -0.00017 -0.00017 0.00038 D17 -1.13040 0.00003 0.00000 0.01649 0.01650 -1.11390 D18 -3.07198 -0.00018 0.00000 -0.00149 -0.00148 -3.07346 D19 0.60092 0.00009 0.00000 0.01257 0.01259 0.61351 D20 -0.69235 0.00135 0.00000 0.01785 0.01787 -0.67448 D21 -1.51589 -0.00100 0.00000 0.02066 0.02068 -1.49521 D22 -0.00027 0.00000 0.00000 0.00009 0.00009 -0.00018 D23 -1.94185 -0.00021 0.00000 -0.01789 -0.01789 -1.95974 D24 1.73105 0.00005 0.00000 -0.00383 -0.00382 1.72723 D25 0.43778 0.00132 0.00000 0.00144 0.00145 0.43923 D26 -0.38576 -0.00103 0.00000 0.00425 0.00427 -0.38149 D27 1.63761 -0.00010 0.00000 0.00004 0.00004 1.63765 D28 -0.30397 -0.00031 0.00000 -0.01794 -0.01794 -0.32191 D29 -2.91425 -0.00005 0.00000 -0.00388 -0.00388 -2.91813 D30 2.07566 0.00121 0.00000 0.00139 0.00140 2.07706 D31 1.25212 -0.00113 0.00000 0.00420 0.00421 1.25633 D32 2.22925 0.00092 0.00000 0.01153 0.01153 2.24078 D33 0.00042 0.00000 0.00000 -0.00013 -0.00013 0.00029 D34 -2.02675 0.00046 0.00000 0.00570 0.00570 -2.02105 D35 0.00042 0.00000 0.00000 -0.00014 -0.00014 0.00028 D36 -2.22841 -0.00092 0.00000 -0.01179 -0.01180 -2.24021 D37 2.02760 -0.00046 0.00000 -0.00596 -0.00596 2.02164 D38 -2.02676 0.00046 0.00000 0.00571 0.00571 -2.02105 D39 2.02760 -0.00046 0.00000 -0.00595 -0.00596 2.02164 D40 0.00042 0.00000 0.00000 -0.00012 -0.00012 0.00030 D41 0.00054 0.00000 0.00000 -0.00017 -0.00017 0.00037 D42 -0.00027 0.00000 0.00000 0.00009 0.00009 -0.00018 D43 1.12992 -0.00003 0.00000 -0.01635 -0.01636 1.11356 D44 -1.63798 0.00010 0.00000 0.00004 0.00004 -1.63794 D45 0.38502 0.00103 0.00000 -0.00400 -0.00401 0.38101 D46 1.51521 0.00100 0.00000 -0.02044 -0.02046 1.49475 D47 -1.25269 0.00113 0.00000 -0.00405 -0.00406 -1.25675 D48 -0.43851 -0.00131 0.00000 -0.00119 -0.00121 -0.43972 D49 0.69168 -0.00135 0.00000 -0.01763 -0.01765 0.67403 D50 -2.07622 -0.00121 0.00000 -0.00124 -0.00125 -2.07747 D51 -1.73151 -0.00005 0.00000 0.00400 0.00399 -1.72752 D52 -0.60132 -0.00009 0.00000 -0.01244 -0.01246 -0.61377 D53 2.91397 0.00005 0.00000 0.00395 0.00394 2.91791 D54 1.94143 0.00021 0.00000 0.01806 0.01806 1.95949 D55 3.07162 0.00018 0.00000 0.00162 0.00161 3.07324 D56 0.30372 0.00031 0.00000 0.01801 0.01801 0.32174 D57 -0.00027 0.00000 0.00000 0.00009 0.00009 -0.00019 D58 -0.38573 -0.00103 0.00000 0.00423 0.00424 -0.38149 D59 -1.94186 -0.00021 0.00000 -0.01788 -0.01788 -1.95973 D60 1.73115 0.00005 0.00000 -0.00391 -0.00390 1.72725 D61 0.43780 0.00132 0.00000 0.00142 0.00143 0.43923 D62 -1.13045 0.00003 0.00000 0.01652 0.01653 -1.11392 D63 -1.51591 -0.00100 0.00000 0.02066 0.02068 -1.49522 D64 -3.07203 -0.00018 0.00000 -0.00144 -0.00144 -3.07347 D65 0.60097 0.00009 0.00000 0.01252 0.01254 0.61351 D66 -0.69238 0.00135 0.00000 0.01786 0.01788 -0.67450 D67 1.63745 -0.00010 0.00000 0.00013 0.00013 1.63758 D68 1.25199 -0.00113 0.00000 0.00428 0.00429 1.25628 D69 -0.30413 -0.00031 0.00000 -0.01783 -0.01783 -0.32197 D70 -2.91432 -0.00005 0.00000 -0.00386 -0.00386 -2.91817 D71 2.07552 0.00121 0.00000 0.00147 0.00148 2.07700 Item Value Threshold Converged? Maximum Force 0.012527 0.000450 NO RMS Force 0.002975 0.000300 NO Maximum Displacement 0.061238 0.001800 NO RMS Displacement 0.017559 0.001200 NO Predicted change in Energy=-2.448283D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.086503 -1.218174 -0.176977 2 6 0 -1.417647 0.000481 0.412245 3 6 0 -1.085710 1.218741 -0.177326 4 6 0 1.086512 1.218174 -0.176933 5 6 0 1.417617 -0.000479 0.412309 6 6 0 1.085715 -1.218739 -0.177286 7 1 0 -1.306343 -2.145116 0.344877 8 1 0 -1.599231 0.000703 1.487366 9 1 0 1.599091 -0.000703 1.487448 10 1 0 1.305076 -2.145999 0.344199 11 1 0 1.105165 -1.298864 -1.260388 12 1 0 -1.106165 -1.298691 -1.260042 13 1 0 -1.305095 2.146000 0.344152 14 1 0 -1.105090 1.298871 -1.260427 15 1 0 1.106246 1.298696 -1.259997 16 1 0 1.306295 2.145118 0.344942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393542 0.000000 3 C 2.436914 1.393532 0.000000 4 C 3.264627 2.846177 2.172222 0.000000 5 C 2.846165 2.835265 2.846193 1.393540 0.000000 6 C 2.172219 2.846202 3.264413 2.436913 1.393534 7 H 1.086224 2.149538 3.411291 4.160501 3.467560 8 H 2.125697 1.090347 2.125680 3.386051 3.202674 9 H 3.385995 3.202619 3.386247 2.125691 1.090347 10 H 2.617658 3.467741 4.160447 3.411306 2.149549 11 H 2.446161 3.294022 3.508745 2.740384 2.140407 12 H 1.086232 2.140424 2.740466 3.509355 3.294175 13 H 3.411308 2.149548 1.086222 2.617665 3.467734 14 H 2.740388 2.140407 1.086235 2.446138 3.293996 15 H 3.509376 3.294206 2.446067 1.086233 2.140424 16 H 4.160482 3.467544 2.617752 1.086224 2.149539 6 7 8 9 10 6 C 0.000000 7 H 2.617780 0.000000 8 H 3.386302 2.448592 0.000000 9 H 2.125677 3.787548 3.198322 0.000000 10 H 1.086222 2.611419 3.788160 2.448623 0.000000 11 H 1.086236 3.018011 4.068511 3.078926 1.825459 12 H 2.446036 1.825451 3.078926 4.068401 3.017549 13 H 4.160449 4.291116 2.448623 3.788107 5.023370 14 H 3.508729 3.805070 3.078926 4.068452 4.500095 15 H 2.740468 4.500672 4.068463 3.078927 3.805115 16 H 3.411291 5.023145 3.787576 2.448591 4.291117 11 12 13 14 15 11 H 0.000000 12 H 2.211330 0.000000 13 H 4.500109 3.805116 0.000000 14 H 3.410785 2.597563 1.825459 0.000000 15 H 2.597560 3.411918 3.017579 2.211336 0.000000 16 H 3.805068 4.500640 2.611390 3.017966 1.825453 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.086391 1.218272 0.177158 2 6 0 -1.417644 -0.000354 -0.412064 3 6 0 -1.085816 -1.218643 0.177507 4 6 0 1.086406 -1.218271 0.177114 5 6 0 1.417620 0.000353 -0.412128 6 6 0 1.085827 1.218642 0.177467 7 1 0 -1.306148 2.145234 -0.344696 8 1 0 -1.599228 -0.000559 -1.487185 9 1 0 1.599094 0.000561 -1.487267 10 1 0 1.305271 2.145883 -0.344018 11 1 0 1.105284 1.298766 1.260569 12 1 0 -1.106046 1.298791 1.260223 13 1 0 -1.305283 -2.145882 -0.343970 14 1 0 -1.105202 -1.298772 1.260608 15 1 0 1.106133 -1.298794 1.260178 16 1 0 1.306107 -2.145234 -0.344761 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4511074 3.6428924 2.3136776 Standard basis: 6-31G(d) (6D, 7F) There are 110 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 226.1123886792 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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=19758019. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.542971913 A.U. after 11 cycles Convg = 0.7762D-08 -V/T = 2.0101 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=19463113. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.08D+02 7.93D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.28D+01 7.81D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.04D-01 7.70D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.10D-04 2.88D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 7.40D-08 5.79D-05. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.91D-11 1.71D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.98D-14 4.20D-08. Inverted reduced A of dimension 264 with in-core refinement. Isotropic polarizability for W= 0.000000 69.00 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000422309 0.000052531 0.000343334 2 6 -0.001543075 -0.000001228 -0.000578531 3 6 -0.000423490 -0.000048818 0.000347176 4 6 0.000422508 -0.000051928 0.000344207 5 6 0.001540992 0.000000824 -0.000577846 6 6 0.000423616 0.000048954 0.000347389 7 1 -0.000627419 -0.000469014 0.000173920 8 1 0.000021207 -0.000000343 0.000518322 9 1 -0.000019584 0.000000321 0.000518121 10 1 0.000627656 -0.000469994 0.000174742 11 1 0.000238844 -0.000058578 -0.000488952 12 1 -0.000239130 -0.000058003 -0.000490523 13 1 -0.000627907 0.000469737 0.000174420 14 1 -0.000239099 0.000058503 -0.000489481 15 1 0.000238564 0.000057979 -0.000490104 16 1 0.000628626 0.000469057 0.000173805 ------------------------------------------------------------------- Cartesian Forces: Max 0.001543075 RMS 0.000477561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000658900 RMS 0.000173677 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. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 Eigenvalues --- -0.01579 0.00190 0.00376 0.00502 0.00624 Eigenvalues --- 0.01023 0.01153 0.01247 0.01404 0.01432 Eigenvalues --- 0.01476 0.01586 0.01605 0.01655 0.02189 Eigenvalues --- 0.02319 0.03172 0.04370 0.05485 0.05803 Eigenvalues --- 0.07517 0.07547 0.08186 0.08618 0.08744 Eigenvalues --- 0.09467 0.09529 0.09570 0.26552 0.27141 Eigenvalues --- 0.27195 0.27239 0.27718 0.28250 0.30236 Eigenvalues --- 0.30977 0.34475 0.34999 0.35537 0.36596 Eigenvalues --- 0.38184 0.50410 Eigenvectors required to have negative eigenvalues: R2 R10 R22 R14 R16 1 -0.33986 0.33986 -0.23356 0.23355 0.23350 R4 R5 R17 R13 R25 1 -0.23350 -0.13475 0.13474 0.13469 -0.13467 RFO step: Lambda0=7.597360241D-13 Lambda=-2.25271079D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00908789 RMS(Int)= 0.00004541 Iteration 2 RMS(Cart)= 0.00003245 RMS(Int)= 0.00003166 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003166 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63341 0.00051 0.00000 -0.00046 -0.00046 2.63295 R2 4.10490 0.00027 0.00000 0.05859 0.05858 4.16348 R3 2.05267 0.00032 0.00000 0.00144 0.00136 2.05403 R4 4.94666 0.00050 0.00000 0.06255 0.06259 5.00925 R5 4.62257 0.00032 0.00000 0.03783 0.03783 4.66040 R6 2.05268 0.00029 0.00000 0.00118 0.00116 2.05384 R7 2.63339 0.00051 0.00000 -0.00044 -0.00044 2.63295 R8 5.35787 0.00066 0.00000 0.03789 0.03791 5.39578 R9 2.06046 0.00051 0.00000 0.00148 0.00148 2.06193 R10 4.10491 0.00027 0.00000 0.05858 0.05858 4.16348 R11 2.05266 0.00032 0.00000 0.00144 0.00137 2.05403 R12 2.05269 0.00029 0.00000 0.00117 0.00115 2.05384 R13 4.62240 0.00033 0.00000 0.03799 0.03799 4.66038 R14 4.94684 0.00050 0.00000 0.06241 0.06245 5.00928 R15 2.63341 0.00051 0.00000 -0.00045 -0.00046 2.63295 R16 4.94667 0.00050 0.00000 0.06254 0.06258 5.00925 R17 4.62253 0.00033 0.00000 0.03787 0.03787 4.66040 R18 2.05268 0.00029 0.00000 0.00118 0.00116 2.05384 R19 2.05267 0.00032 0.00000 0.00144 0.00136 2.05403 R20 2.63340 0.00051 0.00000 -0.00044 -0.00045 2.63295 R21 2.06046 0.00051 0.00000 0.00147 0.00147 2.06193 R22 4.94689 0.00050 0.00000 0.06236 0.06240 5.00929 R23 2.05266 0.00032 0.00000 0.00144 0.00137 2.05403 R24 2.05269 0.00029 0.00000 0.00117 0.00115 2.05384 R25 4.62234 0.00033 0.00000 0.03805 0.03804 4.66038 A1 1.81102 0.00003 0.00000 -0.00402 -0.00401 1.80700 A2 2.08867 0.00002 0.00000 0.00077 0.00078 2.08945 A3 2.02961 0.00005 0.00000 -0.00601 -0.00600 2.02361 A4 2.01421 0.00004 0.00000 -0.00535 -0.00533 2.00887 A5 2.07386 0.00001 0.00000 0.00179 0.00177 2.07563 A6 1.35593 0.00002 0.00000 0.01055 0.01051 1.36644 A7 1.94547 0.00002 0.00000 0.00303 0.00303 1.94849 A8 1.99556 -0.00005 0.00000 0.00127 0.00125 1.99681 A9 0.73461 0.00003 0.00000 -0.00773 -0.00769 0.72693 A10 1.76072 -0.00004 0.00000 -0.00977 -0.00978 1.75094 A11 1.12870 -0.00006 0.00000 -0.00453 -0.00453 1.12417 A12 2.12824 0.00004 0.00000 0.00533 0.00533 2.13358 A13 1.33058 -0.00003 0.00000 0.00402 0.00401 1.33459 A14 2.04505 -0.00003 0.00000 -0.00052 -0.00056 2.04449 A15 1.33060 -0.00003 0.00000 0.00400 0.00399 1.33459 A16 2.04503 -0.00003 0.00000 -0.00051 -0.00055 2.04448 A17 1.73809 0.00000 0.00000 0.00406 0.00408 1.74217 A18 1.81099 0.00003 0.00000 -0.00400 -0.00399 1.80700 A19 2.08871 0.00002 0.00000 0.00074 0.00075 2.08945 A20 2.07384 0.00001 0.00000 0.00181 0.00178 2.07563 A21 2.01450 0.00004 0.00000 -0.00561 -0.00559 2.00892 A22 2.02932 0.00005 0.00000 -0.00575 -0.00575 2.02357 A23 1.99558 -0.00005 0.00000 0.00126 0.00124 1.99682 A24 1.94505 0.00002 0.00000 0.00338 0.00338 1.94843 A25 1.35582 0.00002 0.00000 0.01064 0.01060 1.36642 A26 1.12878 -0.00006 0.00000 -0.00460 -0.00460 1.12417 A27 1.76107 -0.00004 0.00000 -0.01009 -0.01009 1.75098 A28 0.73460 0.00003 0.00000 -0.00772 -0.00768 0.72692 A29 1.81100 0.00003 0.00000 -0.00401 -0.00400 1.80700 A30 2.02960 0.00005 0.00000 -0.00600 -0.00599 2.02361 A31 2.01420 0.00004 0.00000 -0.00535 -0.00533 2.00887 A32 2.07386 0.00001 0.00000 0.00179 0.00176 2.07563 A33 2.08868 0.00002 0.00000 0.00077 0.00077 2.08945 A34 0.73461 0.00003 0.00000 -0.00773 -0.00769 0.72693 A35 1.76074 -0.00004 0.00000 -0.00980 -0.00981 1.75094 A36 1.35590 0.00002 0.00000 0.01058 0.01054 1.36643 A37 1.12872 -0.00006 0.00000 -0.00455 -0.00455 1.12417 A38 1.94544 0.00002 0.00000 0.00305 0.00305 1.94849 A39 1.99557 -0.00005 0.00000 0.00127 0.00124 1.99681 A40 1.33059 -0.00003 0.00000 0.00401 0.00400 1.33459 A41 1.33061 -0.00003 0.00000 0.00399 0.00398 1.33459 A42 1.73803 0.00000 0.00000 0.00412 0.00413 1.74217 A43 2.12824 0.00004 0.00000 0.00533 0.00533 2.13358 A44 2.04504 -0.00003 0.00000 -0.00051 -0.00055 2.04449 A45 2.04503 -0.00003 0.00000 -0.00050 -0.00054 2.04448 A46 1.81098 0.00003 0.00000 -0.00399 -0.00398 1.80700 A47 2.02931 0.00005 0.00000 -0.00574 -0.00574 2.02357 A48 2.08871 0.00002 0.00000 0.00074 0.00075 2.08945 A49 2.07384 0.00001 0.00000 0.00181 0.00179 2.07563 A50 2.01450 0.00004 0.00000 -0.00560 -0.00558 2.00892 A51 1.35583 0.00002 0.00000 0.01064 0.01059 1.36642 A52 1.76109 -0.00004 0.00000 -0.01010 -0.01011 1.75098 A53 0.73460 0.00003 0.00000 -0.00772 -0.00768 0.72692 A54 1.99558 -0.00005 0.00000 0.00126 0.00124 1.99682 A55 1.94505 0.00002 0.00000 0.00338 0.00338 1.94843 A56 1.12880 -0.00006 0.00000 -0.00462 -0.00462 1.12418 D1 1.11354 -0.00008 0.00000 0.00560 0.00560 1.11914 D2 -0.00019 0.00000 0.00000 0.00016 0.00016 -0.00003 D3 -1.63800 0.00001 0.00000 -0.00660 -0.00661 -1.64461 D4 3.07326 0.00000 0.00000 0.00911 0.00913 3.08239 D5 1.95954 0.00008 0.00000 0.00367 0.00369 1.96322 D6 0.32172 0.00008 0.00000 -0.00309 -0.00308 0.31864 D7 1.49473 -0.00007 0.00000 -0.00106 -0.00097 1.49376 D8 0.38100 0.00002 0.00000 -0.00650 -0.00641 0.37459 D9 -1.25681 0.00002 0.00000 -0.01325 -0.01318 -1.27000 D10 0.67400 -0.00012 0.00000 0.01006 0.01005 0.68405 D11 -0.43972 -0.00004 0.00000 0.00463 0.00460 -0.43512 D12 -2.07754 -0.00003 0.00000 -0.00213 -0.00217 -2.07970 D13 -0.61377 -0.00007 0.00000 0.01718 0.01717 -0.59660 D14 -1.72750 0.00001 0.00000 0.01174 0.01173 -1.71577 D15 2.91787 0.00002 0.00000 0.00498 0.00496 2.92283 D16 0.00038 0.00000 0.00000 -0.00033 -0.00033 0.00006 D17 -1.11390 0.00008 0.00000 -0.00529 -0.00530 -1.11920 D18 -3.07346 0.00000 0.00000 -0.00894 -0.00897 -3.08242 D19 0.61351 0.00007 0.00000 -0.01696 -0.01696 0.59655 D20 -0.67448 0.00012 0.00000 -0.00966 -0.00964 -0.68412 D21 -1.49521 0.00007 0.00000 0.00147 0.00138 -1.49383 D22 -0.00018 0.00000 0.00000 0.00016 0.00016 -0.00003 D23 -1.95974 -0.00008 0.00000 -0.00349 -0.00351 -1.96325 D24 1.72723 -0.00001 0.00000 -0.01151 -0.01150 1.71572 D25 0.43923 0.00004 0.00000 -0.00421 -0.00419 0.43505 D26 -0.38149 -0.00001 0.00000 0.00692 0.00684 -0.37466 D27 1.63765 -0.00001 0.00000 0.00690 0.00691 1.64456 D28 -0.32191 -0.00008 0.00000 0.00325 0.00325 -0.31867 D29 -2.91813 -0.00002 0.00000 -0.00477 -0.00475 -2.92288 D30 2.07706 0.00004 0.00000 0.00254 0.00257 2.07963 D31 1.25633 -0.00002 0.00000 0.01366 0.01359 1.26993 D32 2.24078 0.00007 0.00000 0.00181 0.00184 2.24263 D33 0.00029 0.00000 0.00000 -0.00025 -0.00025 0.00004 D34 -2.02105 0.00003 0.00000 0.00078 0.00079 -2.02026 D35 0.00028 0.00000 0.00000 -0.00024 -0.00024 0.00004 D36 -2.24021 -0.00007 0.00000 -0.00230 -0.00234 -2.24254 D37 2.02164 -0.00004 0.00000 -0.00128 -0.00129 2.02034 D38 -2.02105 0.00003 0.00000 0.00078 0.00080 -2.02026 D39 2.02164 -0.00004 0.00000 -0.00128 -0.00130 2.02035 D40 0.00030 0.00000 0.00000 -0.00025 -0.00025 0.00005 D41 0.00037 0.00000 0.00000 -0.00031 -0.00031 0.00005 D42 -0.00018 0.00000 0.00000 0.00016 0.00016 -0.00003 D43 1.11356 -0.00008 0.00000 0.00558 0.00558 1.11914 D44 -1.63794 0.00001 0.00000 -0.00666 -0.00667 -1.64461 D45 0.38101 0.00002 0.00000 -0.00650 -0.00642 0.37459 D46 1.49475 -0.00007 0.00000 -0.00108 -0.00099 1.49376 D47 -1.25675 0.00002 0.00000 -0.01331 -0.01325 -1.27000 D48 -0.43972 -0.00004 0.00000 0.00462 0.00460 -0.43512 D49 0.67403 -0.00012 0.00000 0.01004 0.01003 0.68405 D50 -2.07747 -0.00003 0.00000 -0.00219 -0.00223 -2.07970 D51 -1.72752 0.00002 0.00000 0.01176 0.01175 -1.71577 D52 -0.61377 -0.00007 0.00000 0.01718 0.01718 -0.59660 D53 2.91791 0.00002 0.00000 0.00494 0.00492 2.92284 D54 1.95949 0.00008 0.00000 0.00371 0.00373 1.96322 D55 3.07324 0.00000 0.00000 0.00913 0.00916 3.08239 D56 0.32174 0.00008 0.00000 -0.00310 -0.00310 0.31864 D57 -0.00019 0.00000 0.00000 0.00016 0.00016 -0.00003 D58 -0.38149 -0.00001 0.00000 0.00691 0.00683 -0.37466 D59 -1.95973 -0.00008 0.00000 -0.00350 -0.00352 -1.96325 D60 1.72725 -0.00001 0.00000 -0.01153 -0.01152 1.71573 D61 0.43923 0.00004 0.00000 -0.00421 -0.00418 0.43505 D62 -1.11392 0.00008 0.00000 -0.00527 -0.00528 -1.11920 D63 -1.49522 0.00007 0.00000 0.00148 0.00140 -1.49383 D64 -3.07347 0.00000 0.00000 -0.00893 -0.00895 -3.08242 D65 0.61351 0.00007 0.00000 -0.01696 -0.01696 0.59656 D66 -0.67450 0.00012 0.00000 -0.00964 -0.00962 -0.68412 D67 1.63758 0.00000 0.00000 0.00696 0.00698 1.64456 D68 1.25628 -0.00002 0.00000 0.01372 0.01365 1.26993 D69 -0.32197 -0.00008 0.00000 0.00330 0.00330 -0.31867 D70 -2.91817 -0.00002 0.00000 -0.00473 -0.00471 -2.92288 D71 2.07700 0.00004 0.00000 0.00260 0.00263 2.07963 Item Value Threshold Converged? Maximum Force 0.000659 0.000450 NO RMS Force 0.000174 0.000300 YES Maximum Displacement 0.039441 0.001800 NO RMS Displacement 0.009094 0.001200 NO Predicted change in Energy=-1.166148D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.101991 -1.219714 -0.176646 2 6 0 -1.427678 0.000447 0.411925 3 6 0 -1.101228 1.220380 -0.176694 4 6 0 1.101991 1.219717 -0.176584 5 6 0 1.427646 -0.000446 0.412001 6 6 0 1.101228 -1.220377 -0.176639 7 1 0 -1.327196 -2.146541 0.344627 8 1 0 -1.613781 0.000529 1.487065 9 1 0 1.613690 -0.000531 1.487151 10 1 0 1.325847 -2.147370 0.344591 11 1 0 1.111789 -1.300598 -1.260467 12 1 0 -1.112582 -1.299986 -1.260469 13 1 0 -1.325875 2.147372 0.344528 14 1 0 -1.111731 1.300605 -1.260522 15 1 0 1.112641 1.299991 -1.260407 16 1 0 1.327166 2.146543 0.344703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393299 0.000000 3 C 2.440094 1.393297 0.000000 4 C 3.287607 2.869179 2.203219 0.000000 5 C 2.869178 2.855324 2.869178 1.393298 0.000000 6 C 2.203219 2.869179 3.287569 2.440094 1.393298 7 H 1.086946 2.150392 3.414527 4.183814 3.492767 8 H 2.125760 1.091128 2.125757 3.410215 3.225840 9 H 3.410213 3.225838 3.410247 2.125760 1.091128 10 H 2.650779 3.492786 4.183799 3.414529 2.150393 11 H 2.466178 3.307342 3.525244 2.743517 2.141801 12 H 1.086844 2.141802 2.743528 3.525343 3.307374 13 H 3.414529 2.150393 1.086946 2.650780 3.492786 14 H 2.743518 2.141801 1.086844 2.466177 3.307341 15 H 3.525343 3.307375 2.466169 1.086844 2.141802 16 H 4.183814 3.492766 2.650799 1.086946 2.150392 6 7 8 9 10 6 C 0.000000 7 H 2.650800 0.000000 8 H 3.410249 2.448919 0.000000 9 H 2.125757 3.815695 3.227471 0.000000 10 H 1.086946 2.653043 3.815774 2.448922 0.000000 11 H 1.086844 3.039835 4.082964 3.080826 1.827309 12 H 2.466167 1.827307 3.080825 4.082960 3.039772 13 H 4.183799 4.293913 2.448921 3.815772 5.047419 14 H 3.525243 3.808641 3.080826 4.082962 4.517378 15 H 2.743526 4.517469 4.082962 3.080825 3.808645 16 H 3.414527 5.047397 3.815697 2.448920 4.293914 11 12 13 14 15 11 H 0.000000 12 H 2.224371 0.000000 13 H 4.517379 3.808646 0.000000 14 H 3.422031 2.600591 1.827309 0.000000 15 H 2.600589 3.422206 3.039774 2.224371 0.000000 16 H 3.808640 4.517468 2.653042 3.039832 1.827307 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.101659 1.220010 0.176971 2 6 0 -1.427673 -0.000064 -0.411599 3 6 0 -1.101550 -1.220084 0.177020 4 6 0 1.101669 -1.220011 0.176909 5 6 0 1.427651 0.000065 -0.411676 6 6 0 1.101560 1.220083 0.176965 7 1 0 -1.326616 2.146898 -0.344301 8 1 0 -1.613776 -0.000095 -1.486739 9 1 0 1.613695 0.000100 -1.486826 10 1 0 1.326427 2.147016 -0.344265 11 1 0 1.112143 1.300301 1.260793 12 1 0 -1.112229 1.300285 1.260795 13 1 0 -1.326445 -2.147015 -0.344202 14 1 0 -1.112074 -1.300306 1.260848 15 1 0 1.112298 -1.300288 1.260733 16 1 0 1.326596 -2.146897 -0.344377 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4427969 3.5740472 2.2832358 Standard basis: 6-31G(d) (6D, 7F) There are 110 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 225.2299576814 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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=19758019. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543092104 A.U. after 10 cycles Convg = 0.4712D-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=19463113. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.11D+02 8.35D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.35D+01 7.95D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.13D-01 7.92D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.17D-04 2.92D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 7.73D-08 6.23D-05. 22 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 4.09D-11 1.77D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 2.07D-14 4.19D-08. Inverted reduced A of dimension 265 with in-core refinement. Isotropic polarizability for W= 0.000000 69.61 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000065954 0.000006526 -0.000018147 2 6 -0.000080750 -0.000000167 0.000027145 3 6 -0.000065941 -0.000005452 -0.000017166 4 6 0.000066038 -0.000006560 -0.000018102 5 6 0.000080678 0.000000024 0.000027114 6 6 0.000065955 0.000005464 -0.000017092 7 1 -0.000042953 -0.000022128 0.000014210 8 1 -0.000002213 -0.000000090 0.000001998 9 1 0.000002255 0.000000116 0.000001983 10 1 0.000043103 -0.000022048 0.000014043 11 1 0.000017144 0.000000393 -0.000010997 12 1 -0.000016847 0.000000408 -0.000011120 13 1 -0.000043119 0.000022108 0.000014072 14 1 -0.000017197 -0.000000388 -0.000011071 15 1 0.000016774 -0.000000391 -0.000011100 16 1 0.000043027 0.000022186 0.000014230 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080750 RMS 0.000030664 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000056011 RMS 0.000010295 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. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 Eigenvalues --- -0.01503 0.00192 0.00356 0.00501 0.00610 Eigenvalues --- 0.01026 0.01127 0.01225 0.01357 0.01398 Eigenvalues --- 0.01436 0.01550 0.01563 0.01608 0.02104 Eigenvalues --- 0.02299 0.03139 0.04309 0.05520 0.05789 Eigenvalues --- 0.07576 0.07578 0.08221 0.08681 0.08794 Eigenvalues --- 0.09501 0.09550 0.09593 0.26576 0.27169 Eigenvalues --- 0.27241 0.27284 0.27801 0.28271 0.30224 Eigenvalues --- 0.30992 0.34388 0.34850 0.35582 0.36688 Eigenvalues --- 0.38195 0.50500 Eigenvectors required to have negative eigenvalues: R2 R10 R22 R14 R4 1 0.33995 -0.33994 0.23840 -0.23840 0.23839 R16 R5 R17 R13 R25 1 -0.23839 0.13660 -0.13660 -0.13660 0.13660 RFO step: Lambda0=1.789367265D-14 Lambda=-1.93231411D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00091819 RMS(Int)= 0.00000059 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63295 0.00002 0.00000 -0.00014 -0.00014 2.63281 R2 4.16348 0.00003 0.00000 0.00671 0.00671 4.17019 R3 2.05403 0.00001 0.00000 0.00006 0.00006 2.05409 R4 5.00925 0.00004 0.00000 0.00653 0.00653 5.01578 R5 4.66040 0.00002 0.00000 0.00438 0.00438 4.66478 R6 2.05384 0.00000 0.00000 0.00000 0.00000 2.05384 R7 2.63295 0.00002 0.00000 -0.00014 -0.00014 2.63281 R8 5.39578 0.00006 0.00000 0.00315 0.00315 5.39894 R9 2.06193 0.00000 0.00000 -0.00001 -0.00001 2.06192 R10 4.16348 0.00003 0.00000 0.00671 0.00671 4.17019 R11 2.05403 0.00001 0.00000 0.00006 0.00006 2.05409 R12 2.05384 0.00000 0.00000 0.00000 0.00000 2.05384 R13 4.66038 0.00002 0.00000 0.00440 0.00440 4.66478 R14 5.00928 0.00004 0.00000 0.00650 0.00650 5.01578 R15 2.63295 0.00002 0.00000 -0.00014 -0.00014 2.63281 R16 5.00925 0.00004 0.00000 0.00653 0.00653 5.01578 R17 4.66040 0.00002 0.00000 0.00438 0.00438 4.66478 R18 2.05384 0.00000 0.00000 0.00000 0.00000 2.05384 R19 2.05403 0.00001 0.00000 0.00006 0.00006 2.05409 R20 2.63295 0.00002 0.00000 -0.00014 -0.00014 2.63281 R21 2.06193 0.00000 0.00000 -0.00001 -0.00001 2.06192 R22 5.00929 0.00004 0.00000 0.00650 0.00650 5.01578 R23 2.05403 0.00001 0.00000 0.00006 0.00006 2.05409 R24 2.05384 0.00000 0.00000 0.00000 0.00000 2.05384 R25 4.66038 0.00002 0.00000 0.00440 0.00440 4.66478 A1 1.80700 0.00000 0.00000 -0.00068 -0.00068 1.80632 A2 2.08945 0.00000 0.00000 0.00014 0.00014 2.08959 A3 2.02361 0.00000 0.00000 -0.00094 -0.00094 2.02267 A4 2.00887 0.00000 0.00000 -0.00080 -0.00080 2.00807 A5 2.07563 0.00000 0.00000 0.00026 0.00026 2.07589 A6 1.36644 0.00000 0.00000 0.00077 0.00077 1.36720 A7 1.94849 0.00000 0.00000 0.00007 0.00007 1.94856 A8 1.99681 0.00000 0.00000 0.00031 0.00031 1.99712 A9 0.72693 0.00000 0.00000 -0.00081 -0.00081 0.72611 A10 1.75094 0.00000 0.00000 -0.00098 -0.00098 1.74995 A11 1.12417 0.00000 0.00000 -0.00043 -0.00043 1.12374 A12 2.13358 -0.00001 0.00000 0.00044 0.00044 2.13401 A13 1.33459 0.00000 0.00000 0.00068 0.00068 1.33527 A14 2.04449 0.00000 0.00000 0.00011 0.00011 2.04459 A15 1.33459 0.00000 0.00000 0.00068 0.00068 1.33527 A16 2.04448 0.00000 0.00000 0.00011 0.00011 2.04459 A17 1.74217 0.00000 0.00000 0.00039 0.00039 1.74256 A18 1.80700 0.00000 0.00000 -0.00068 -0.00068 1.80632 A19 2.08945 0.00000 0.00000 0.00014 0.00014 2.08959 A20 2.07563 0.00000 0.00000 0.00026 0.00026 2.07589 A21 2.00892 0.00000 0.00000 -0.00084 -0.00084 2.00808 A22 2.02357 0.00000 0.00000 -0.00090 -0.00090 2.02267 A23 1.99682 0.00000 0.00000 0.00031 0.00031 1.99712 A24 1.94843 0.00000 0.00000 0.00013 0.00013 1.94856 A25 1.36642 0.00000 0.00000 0.00078 0.00078 1.36720 A26 1.12417 0.00000 0.00000 -0.00043 -0.00043 1.12374 A27 1.75098 0.00000 0.00000 -0.00102 -0.00102 1.74996 A28 0.72692 0.00000 0.00000 -0.00081 -0.00081 0.72611 A29 1.80700 0.00000 0.00000 -0.00068 -0.00068 1.80632 A30 2.02361 0.00000 0.00000 -0.00093 -0.00093 2.02267 A31 2.00887 0.00000 0.00000 -0.00080 -0.00080 2.00807 A32 2.07563 0.00000 0.00000 0.00026 0.00026 2.07589 A33 2.08945 0.00000 0.00000 0.00014 0.00014 2.08959 A34 0.72693 0.00000 0.00000 -0.00081 -0.00081 0.72611 A35 1.75094 0.00000 0.00000 -0.00098 -0.00098 1.74995 A36 1.36643 0.00000 0.00000 0.00077 0.00077 1.36720 A37 1.12417 0.00000 0.00000 -0.00043 -0.00043 1.12374 A38 1.94849 0.00000 0.00000 0.00007 0.00007 1.94856 A39 1.99681 0.00000 0.00000 0.00031 0.00031 1.99712 A40 1.33459 0.00000 0.00000 0.00068 0.00068 1.33527 A41 1.33459 0.00000 0.00000 0.00068 0.00068 1.33527 A42 1.74217 0.00000 0.00000 0.00039 0.00039 1.74256 A43 2.13358 -0.00001 0.00000 0.00044 0.00044 2.13401 A44 2.04449 0.00000 0.00000 0.00011 0.00011 2.04459 A45 2.04448 0.00000 0.00000 0.00011 0.00011 2.04459 A46 1.80700 0.00000 0.00000 -0.00068 -0.00068 1.80632 A47 2.02357 0.00000 0.00000 -0.00090 -0.00090 2.02267 A48 2.08945 0.00000 0.00000 0.00014 0.00014 2.08959 A49 2.07563 0.00000 0.00000 0.00026 0.00026 2.07589 A50 2.00892 0.00000 0.00000 -0.00084 -0.00084 2.00808 A51 1.36642 0.00000 0.00000 0.00078 0.00078 1.36720 A52 1.75098 0.00000 0.00000 -0.00103 -0.00103 1.74996 A53 0.72692 0.00000 0.00000 -0.00081 -0.00081 0.72611 A54 1.99682 0.00000 0.00000 0.00031 0.00031 1.99712 A55 1.94843 0.00000 0.00000 0.00013 0.00013 1.94855 A56 1.12418 0.00000 0.00000 -0.00044 -0.00044 1.12374 D1 1.11914 0.00000 0.00000 0.00123 0.00123 1.12037 D2 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D3 -1.64461 0.00000 0.00000 -0.00074 -0.00074 -1.64535 D4 3.08239 0.00000 0.00000 0.00105 0.00105 3.08344 D5 1.96322 0.00000 0.00000 -0.00016 -0.00016 1.96307 D6 0.31864 0.00000 0.00000 -0.00092 -0.00092 0.31772 D7 1.49376 0.00000 0.00000 0.00056 0.00056 1.49432 D8 0.37459 0.00000 0.00000 -0.00065 -0.00064 0.37394 D9 -1.27000 0.00000 0.00000 -0.00141 -0.00141 -1.27141 D10 0.68405 0.00000 0.00000 0.00183 0.00183 0.68588 D11 -0.43512 0.00000 0.00000 0.00062 0.00062 -0.43450 D12 -2.07970 0.00000 0.00000 -0.00014 -0.00014 -2.07984 D13 -0.59660 0.00000 0.00000 0.00260 0.00260 -0.59400 D14 -1.71577 0.00000 0.00000 0.00139 0.00139 -1.71437 D15 2.92283 0.00000 0.00000 0.00063 0.00063 2.92346 D16 0.00006 0.00000 0.00000 -0.00005 -0.00005 0.00000 D17 -1.11920 0.00000 0.00000 -0.00118 -0.00118 -1.12038 D18 -3.08242 0.00000 0.00000 -0.00102 -0.00102 -3.08344 D19 0.59655 0.00000 0.00000 -0.00256 -0.00256 0.59400 D20 -0.68412 0.00000 0.00000 -0.00176 -0.00176 -0.68588 D21 -1.49383 0.00000 0.00000 -0.00049 -0.00049 -1.49432 D22 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D23 -1.96325 0.00000 0.00000 0.00018 0.00018 -1.96307 D24 1.71572 0.00000 0.00000 -0.00136 -0.00136 1.71437 D25 0.43505 0.00000 0.00000 -0.00056 -0.00056 0.43449 D26 -0.37466 0.00000 0.00000 0.00071 0.00071 -0.37395 D27 1.64456 0.00000 0.00000 0.00079 0.00079 1.64535 D28 -0.31867 0.00000 0.00000 0.00094 0.00094 -0.31772 D29 -2.92288 0.00000 0.00000 -0.00059 -0.00059 -2.92347 D30 2.07963 0.00000 0.00000 0.00020 0.00020 2.07984 D31 1.26993 0.00000 0.00000 0.00147 0.00147 1.27140 D32 2.24263 -0.00001 0.00000 -0.00022 -0.00022 2.24241 D33 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D34 -2.02026 0.00000 0.00000 -0.00013 -0.00013 -2.02039 D35 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D36 -2.24254 0.00001 0.00000 0.00014 0.00014 -2.24240 D37 2.02034 0.00000 0.00000 0.00005 0.00005 2.02039 D38 -2.02026 0.00000 0.00000 -0.00013 -0.00013 -2.02039 D39 2.02035 0.00000 0.00000 0.00005 0.00005 2.02039 D40 0.00005 0.00000 0.00000 -0.00004 -0.00004 0.00000 D41 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D42 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D43 1.11914 0.00000 0.00000 0.00123 0.00123 1.12037 D44 -1.64461 0.00000 0.00000 -0.00074 -0.00074 -1.64535 D45 0.37459 0.00000 0.00000 -0.00065 -0.00064 0.37394 D46 1.49376 0.00000 0.00000 0.00056 0.00056 1.49432 D47 -1.27000 0.00000 0.00000 -0.00141 -0.00141 -1.27141 D48 -0.43512 0.00000 0.00000 0.00062 0.00062 -0.43450 D49 0.68405 0.00000 0.00000 0.00183 0.00183 0.68588 D50 -2.07970 0.00000 0.00000 -0.00014 -0.00014 -2.07984 D51 -1.71577 0.00000 0.00000 0.00139 0.00139 -1.71437 D52 -0.59660 0.00000 0.00000 0.00260 0.00260 -0.59400 D53 2.92284 0.00000 0.00000 0.00063 0.00063 2.92346 D54 1.96322 0.00000 0.00000 -0.00015 -0.00015 1.96307 D55 3.08239 0.00000 0.00000 0.00105 0.00105 3.08344 D56 0.31864 0.00000 0.00000 -0.00092 -0.00092 0.31772 D57 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D58 -0.37466 0.00000 0.00000 0.00071 0.00071 -0.37395 D59 -1.96325 0.00000 0.00000 0.00018 0.00018 -1.96307 D60 1.71573 0.00000 0.00000 -0.00136 -0.00136 1.71437 D61 0.43505 0.00000 0.00000 -0.00056 -0.00056 0.43449 D62 -1.11920 0.00000 0.00000 -0.00118 -0.00118 -1.12038 D63 -1.49383 0.00000 0.00000 -0.00049 -0.00049 -1.49432 D64 -3.08242 0.00000 0.00000 -0.00102 -0.00102 -3.08344 D65 0.59656 0.00000 0.00000 -0.00256 -0.00256 0.59400 D66 -0.68412 0.00000 0.00000 -0.00176 -0.00176 -0.68588 D67 1.64456 0.00000 0.00000 0.00079 0.00079 1.64535 D68 1.26993 0.00000 0.00000 0.00148 0.00147 1.27140 D69 -0.31867 0.00000 0.00000 0.00095 0.00095 -0.31772 D70 -2.92288 0.00000 0.00000 -0.00059 -0.00059 -2.92347 D71 2.07963 0.00000 0.00000 0.00021 0.00021 2.07984 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.003780 0.001800 NO RMS Displacement 0.000918 0.001200 YES Predicted change in Energy=-9.661568D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.103763 -1.219787 -0.176688 2 6 0 -1.428513 0.000443 0.412083 3 6 0 -1.103006 1.220472 -0.176688 4 6 0 1.103762 1.219790 -0.176625 5 6 0 1.428481 -0.000442 0.412160 6 6 0 1.103005 -1.220469 -0.176632 7 1 0 -1.329195 -2.146637 0.344514 8 1 0 -1.615035 0.000501 1.487146 9 1 0 1.614946 -0.000503 1.487233 10 1 0 1.327836 -2.147461 0.344577 11 1 0 1.112618 -1.300531 -1.260479 12 1 0 -1.113371 -1.299848 -1.260535 13 1 0 -1.327865 2.147463 0.344513 14 1 0 -1.112560 1.300538 -1.260535 15 1 0 1.113428 1.299853 -1.260472 16 1 0 1.329167 2.146639 0.344591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393225 0.000000 3 C 2.440260 1.393225 0.000000 4 C 3.290092 2.871550 2.206769 0.000000 5 C 2.871551 2.856994 2.871550 1.393225 0.000000 6 C 2.206769 2.871550 3.290089 2.440260 1.393225 7 H 1.086979 2.150439 3.414710 4.186132 3.495069 8 H 2.125758 1.091124 2.125758 3.412720 3.227783 9 H 3.412721 3.227784 3.412723 2.125758 1.091123 10 H 2.654237 3.495070 4.186131 3.414710 2.150439 11 H 2.468495 3.308677 3.526904 2.743508 2.141897 12 H 1.086843 2.141897 2.743510 3.526913 3.308682 13 H 3.414710 2.150439 1.086979 2.654237 3.495070 14 H 2.743509 2.141897 1.086843 2.468495 3.308678 15 H 3.526913 3.308681 2.468495 1.086843 2.141897 16 H 4.186133 3.495069 2.654238 1.086979 2.150439 6 7 8 9 10 6 C 0.000000 7 H 2.654238 0.000000 8 H 3.412722 2.448983 0.000000 9 H 2.125758 3.818333 3.229981 0.000000 10 H 1.086979 2.657032 3.818337 2.448984 0.000000 11 H 1.086843 3.042097 4.084387 3.080962 1.827517 12 H 2.468496 1.827516 3.080962 4.084389 3.042092 13 H 4.186131 4.294100 2.448983 3.818337 5.049665 14 H 3.526905 3.808692 3.080962 4.084388 4.518918 15 H 2.743509 4.518926 4.084389 3.080962 3.808692 16 H 3.414710 5.049664 3.818333 2.448983 4.294100 11 12 13 14 15 11 H 0.000000 12 H 2.225988 0.000000 13 H 4.518917 3.808693 0.000000 14 H 3.423007 2.600386 1.827517 0.000000 15 H 2.600384 3.423022 3.042093 2.225989 0.000000 16 H 3.808691 4.518926 2.657032 3.042096 1.827516 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.103386 1.220125 0.177040 2 6 0 -1.428508 -0.000006 -0.411731 3 6 0 -1.103373 -1.220135 0.177040 4 6 0 1.103395 -1.220126 0.176978 5 6 0 1.428486 0.000008 -0.411808 6 6 0 1.103383 1.220134 0.176985 7 1 0 -1.328535 2.147044 -0.344162 8 1 0 -1.615030 -0.000007 -1.486793 9 1 0 1.614951 0.000012 -1.486880 10 1 0 1.328496 2.147057 -0.344225 11 1 0 1.113019 1.300193 1.260832 12 1 0 -1.112969 1.300189 1.260888 13 1 0 -1.328515 -2.147056 -0.344160 14 1 0 -1.112952 -1.300197 1.260888 15 1 0 1.113037 -1.300192 1.260824 16 1 0 1.328517 -2.147043 -0.344239 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4422365 3.5668351 2.2802269 Standard basis: 6-31G(d) (6D, 7F) There are 110 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 225.1435180065 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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=19758019. SCF Done: E(RB3LYP) = -234.543093073 A.U. after 7 cycles Convg = 0.6595D-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=19463113. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.11D+02 8.40D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.35D+01 7.97D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.14D-01 7.94D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.18D-04 2.92D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 7.76D-08 6.28D-05. 22 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 4.11D-11 1.78D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 2.08D-14 4.17D-08. Inverted reduced A of dimension 265 with in-core refinement. Isotropic polarizability for W= 0.000000 69.67 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000220 -0.000000025 -0.000000240 2 6 -0.000000925 0.000000134 0.000000414 3 6 -0.000000176 0.000000055 -0.000000173 4 6 0.000000173 0.000000068 -0.000000248 5 6 0.000000986 0.000000091 0.000000444 6 6 0.000000137 -0.000000133 -0.000000212 7 1 -0.000000253 -0.000000267 0.000000183 8 1 0.000000027 -0.000000005 0.000000002 9 1 -0.000000020 -0.000000029 0.000000008 10 1 0.000000283 -0.000000260 0.000000174 11 1 0.000000210 -0.000000012 -0.000000193 12 1 -0.000000120 0.000000005 -0.000000178 13 1 -0.000000260 0.000000191 0.000000142 14 1 -0.000000208 0.000000002 -0.000000137 15 1 0.000000121 -0.000000022 -0.000000144 16 1 0.000000247 0.000000207 0.000000157 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000986 RMS 0.000000266 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000483 RMS 0.000000099 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. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 Eigenvalues --- -0.01494 0.00192 0.00354 0.00500 0.00608 Eigenvalues --- 0.01027 0.01124 0.01222 0.01352 0.01394 Eigenvalues --- 0.01431 0.01545 0.01558 0.01602 0.02096 Eigenvalues --- 0.02296 0.03136 0.04302 0.05524 0.05792 Eigenvalues --- 0.07580 0.07587 0.08225 0.08690 0.08801 Eigenvalues --- 0.09504 0.09556 0.09595 0.26587 0.27179 Eigenvalues --- 0.27250 0.27306 0.27822 0.28282 0.30235 Eigenvalues --- 0.31006 0.34395 0.34852 0.35597 0.36707 Eigenvalues --- 0.38200 0.50526 Eigenvectors required to have negative eigenvalues: R10 R2 R14 R22 R16 1 -0.33993 0.33993 -0.23886 0.23886 -0.23886 R4 R17 R25 R13 R5 1 0.23886 -0.13682 0.13682 -0.13682 0.13682 RFO step: Lambda0=3.877106969D-16 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000532 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63281 0.00000 0.00000 0.00000 0.00000 2.63281 R2 4.17019 0.00000 0.00000 0.00004 0.00004 4.17022 R3 2.05409 0.00000 0.00000 0.00000 0.00000 2.05409 R4 5.01578 0.00000 0.00000 0.00004 0.00004 5.01582 R5 4.66478 0.00000 0.00000 0.00003 0.00003 4.66480 R6 2.05384 0.00000 0.00000 0.00000 0.00000 2.05384 R7 2.63281 0.00000 0.00000 0.00000 0.00000 2.63281 R8 5.39894 0.00000 0.00000 0.00002 0.00002 5.39896 R9 2.06192 0.00000 0.00000 0.00000 0.00000 2.06192 R10 4.17019 0.00000 0.00000 0.00004 0.00004 4.17022 R11 2.05409 0.00000 0.00000 0.00000 0.00000 2.05409 R12 2.05384 0.00000 0.00000 0.00000 0.00000 2.05384 R13 4.66478 0.00000 0.00000 0.00002 0.00002 4.66480 R14 5.01578 0.00000 0.00000 0.00003 0.00003 5.01582 R15 2.63281 0.00000 0.00000 0.00000 0.00000 2.63281 R16 5.01578 0.00000 0.00000 0.00004 0.00004 5.01582 R17 4.66478 0.00000 0.00000 0.00003 0.00003 4.66481 R18 2.05384 0.00000 0.00000 0.00000 0.00000 2.05384 R19 2.05409 0.00000 0.00000 0.00000 0.00000 2.05409 R20 2.63281 0.00000 0.00000 0.00000 0.00000 2.63281 R21 2.06192 0.00000 0.00000 0.00000 0.00000 2.06192 R22 5.01578 0.00000 0.00000 0.00003 0.00003 5.01582 R23 2.05409 0.00000 0.00000 0.00000 0.00000 2.05409 R24 2.05384 0.00000 0.00000 0.00000 0.00000 2.05384 R25 4.66478 0.00000 0.00000 0.00002 0.00002 4.66481 A1 1.80632 0.00000 0.00000 0.00000 0.00000 1.80632 A2 2.08959 0.00000 0.00000 0.00000 0.00000 2.08959 A3 2.02267 0.00000 0.00000 -0.00001 -0.00001 2.02267 A4 2.00807 0.00000 0.00000 0.00000 0.00000 2.00807 A5 2.07589 0.00000 0.00000 0.00000 0.00000 2.07589 A6 1.36720 0.00000 0.00000 0.00000 0.00000 1.36721 A7 1.94856 0.00000 0.00000 0.00000 0.00000 1.94856 A8 1.99712 0.00000 0.00000 0.00000 0.00000 1.99713 A9 0.72611 0.00000 0.00000 0.00000 0.00000 0.72611 A10 1.74995 0.00000 0.00000 0.00000 0.00000 1.74995 A11 1.12374 0.00000 0.00000 0.00000 0.00000 1.12374 A12 2.13401 0.00000 0.00000 0.00000 0.00000 2.13401 A13 1.33527 0.00000 0.00000 0.00000 0.00000 1.33528 A14 2.04459 0.00000 0.00000 0.00000 0.00000 2.04459 A15 1.33527 0.00000 0.00000 0.00000 0.00000 1.33528 A16 2.04459 0.00000 0.00000 0.00000 0.00000 2.04459 A17 1.74256 0.00000 0.00000 0.00000 0.00000 1.74256 A18 1.80632 0.00000 0.00000 0.00000 0.00000 1.80632 A19 2.08959 0.00000 0.00000 0.00000 0.00000 2.08959 A20 2.07589 0.00000 0.00000 0.00000 0.00000 2.07589 A21 2.00808 0.00000 0.00000 -0.00001 -0.00001 2.00807 A22 2.02267 0.00000 0.00000 0.00000 0.00000 2.02267 A23 1.99712 0.00000 0.00000 0.00000 0.00000 1.99713 A24 1.94856 0.00000 0.00000 0.00000 0.00000 1.94856 A25 1.36720 0.00000 0.00000 0.00000 0.00000 1.36721 A26 1.12374 0.00000 0.00000 0.00000 0.00000 1.12374 A27 1.74996 0.00000 0.00000 -0.00001 -0.00001 1.74995 A28 0.72611 0.00000 0.00000 0.00000 0.00000 0.72611 A29 1.80632 0.00000 0.00000 0.00000 0.00000 1.80632 A30 2.02267 0.00000 0.00000 0.00000 0.00000 2.02267 A31 2.00807 0.00000 0.00000 0.00000 0.00000 2.00807 A32 2.07589 0.00000 0.00000 0.00000 0.00000 2.07589 A33 2.08959 0.00000 0.00000 0.00000 0.00000 2.08959 A34 0.72611 0.00000 0.00000 0.00000 0.00000 0.72611 A35 1.74995 0.00000 0.00000 0.00000 0.00000 1.74995 A36 1.36720 0.00000 0.00000 0.00000 0.00000 1.36721 A37 1.12374 0.00000 0.00000 0.00000 0.00000 1.12374 A38 1.94856 0.00000 0.00000 0.00000 0.00000 1.94856 A39 1.99712 0.00000 0.00000 0.00000 0.00000 1.99713 A40 1.33527 0.00000 0.00000 0.00000 0.00000 1.33527 A41 1.33527 0.00000 0.00000 0.00000 0.00000 1.33527 A42 1.74256 0.00000 0.00000 0.00000 0.00000 1.74256 A43 2.13401 0.00000 0.00000 0.00000 0.00000 2.13401 A44 2.04459 0.00000 0.00000 0.00000 0.00000 2.04459 A45 2.04459 0.00000 0.00000 0.00000 0.00000 2.04459 A46 1.80632 0.00000 0.00000 0.00000 0.00000 1.80632 A47 2.02267 0.00000 0.00000 0.00000 0.00000 2.02267 A48 2.08959 0.00000 0.00000 0.00000 0.00000 2.08959 A49 2.07589 0.00000 0.00000 0.00000 0.00000 2.07589 A50 2.00808 0.00000 0.00000 -0.00001 -0.00001 2.00807 A51 1.36720 0.00000 0.00000 0.00000 0.00000 1.36721 A52 1.74996 0.00000 0.00000 -0.00001 -0.00001 1.74995 A53 0.72611 0.00000 0.00000 0.00000 0.00000 0.72611 A54 1.99712 0.00000 0.00000 0.00000 0.00000 1.99713 A55 1.94855 0.00000 0.00000 0.00000 0.00000 1.94856 A56 1.12374 0.00000 0.00000 0.00000 0.00000 1.12374 D1 1.12037 0.00000 0.00000 0.00001 0.00001 1.12038 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.64535 0.00000 0.00000 0.00000 0.00000 -1.64535 D4 3.08344 0.00000 0.00000 0.00001 0.00001 3.08345 D5 1.96307 0.00000 0.00000 0.00000 0.00000 1.96307 D6 0.31772 0.00000 0.00000 0.00000 0.00000 0.31772 D7 1.49432 0.00000 0.00000 0.00000 0.00000 1.49432 D8 0.37394 0.00000 0.00000 0.00000 0.00000 0.37394 D9 -1.27141 0.00000 0.00000 0.00000 0.00000 -1.27141 D10 0.68588 0.00000 0.00000 0.00001 0.00001 0.68589 D11 -0.43450 0.00000 0.00000 0.00001 0.00001 -0.43449 D12 -2.07984 0.00000 0.00000 0.00000 0.00000 -2.07984 D13 -0.59400 0.00000 0.00000 0.00001 0.00001 -0.59399 D14 -1.71437 0.00000 0.00000 0.00001 0.00001 -1.71437 D15 2.92346 0.00000 0.00000 0.00000 0.00000 2.92347 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -1.12038 0.00000 0.00000 0.00000 0.00000 -1.12038 D18 -3.08344 0.00000 0.00000 0.00000 0.00000 -3.08345 D19 0.59400 0.00000 0.00000 -0.00001 -0.00001 0.59399 D20 -0.68588 0.00000 0.00000 -0.00001 -0.00001 -0.68589 D21 -1.49432 0.00000 0.00000 0.00000 0.00000 -1.49432 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -1.96307 0.00000 0.00000 0.00000 0.00000 -1.96307 D24 1.71437 0.00000 0.00000 0.00000 0.00000 1.71437 D25 0.43449 0.00000 0.00000 0.00000 0.00000 0.43449 D26 -0.37395 0.00000 0.00000 0.00001 0.00001 -0.37394 D27 1.64535 0.00000 0.00000 0.00000 0.00000 1.64535 D28 -0.31772 0.00000 0.00000 0.00000 0.00000 -0.31772 D29 -2.92347 0.00000 0.00000 0.00000 0.00000 -2.92347 D30 2.07984 0.00000 0.00000 0.00000 0.00000 2.07984 D31 1.27140 0.00000 0.00000 0.00001 0.00001 1.27141 D32 2.24241 0.00000 0.00000 0.00000 0.00000 2.24240 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 -2.02039 0.00000 0.00000 0.00000 0.00000 -2.02039 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 -2.24240 0.00000 0.00000 0.00000 0.00000 -2.24240 D37 2.02039 0.00000 0.00000 0.00000 0.00000 2.02039 D38 -2.02039 0.00000 0.00000 0.00000 0.00000 -2.02039 D39 2.02039 0.00000 0.00000 0.00000 0.00000 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 1.12037 0.00000 0.00000 0.00001 0.00001 1.12038 D44 -1.64535 0.00000 0.00000 0.00000 0.00000 -1.64535 D45 0.37394 0.00000 0.00000 0.00000 0.00000 0.37394 D46 1.49432 0.00000 0.00000 0.00000 0.00000 1.49432 D47 -1.27141 0.00000 0.00000 0.00000 0.00000 -1.27141 D48 -0.43450 0.00000 0.00000 0.00001 0.00001 -0.43449 D49 0.68588 0.00000 0.00000 0.00001 0.00001 0.68589 D50 -2.07984 0.00000 0.00000 0.00000 0.00000 -2.07984 D51 -1.71437 0.00000 0.00000 0.00001 0.00001 -1.71437 D52 -0.59400 0.00000 0.00000 0.00001 0.00001 -0.59399 D53 2.92346 0.00000 0.00000 0.00000 0.00000 2.92347 D54 1.96307 0.00000 0.00000 0.00000 0.00000 1.96307 D55 3.08344 0.00000 0.00000 0.00001 0.00001 3.08345 D56 0.31772 0.00000 0.00000 0.00000 0.00000 0.31772 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -0.37395 0.00000 0.00000 0.00001 0.00001 -0.37394 D59 -1.96307 0.00000 0.00000 0.00000 0.00000 -1.96307 D60 1.71437 0.00000 0.00000 0.00000 0.00000 1.71436 D61 0.43449 0.00000 0.00000 0.00000 0.00000 0.43449 D62 -1.12038 0.00000 0.00000 0.00000 0.00000 -1.12038 D63 -1.49432 0.00000 0.00000 0.00000 0.00000 -1.49432 D64 -3.08344 0.00000 0.00000 0.00000 0.00000 -3.08345 D65 0.59400 0.00000 0.00000 -0.00001 -0.00001 0.59399 D66 -0.68588 0.00000 0.00000 -0.00001 -0.00001 -0.68589 D67 1.64535 0.00000 0.00000 0.00000 0.00000 1.64535 D68 1.27140 0.00000 0.00000 0.00001 0.00001 1.27141 D69 -0.31772 0.00000 0.00000 0.00000 0.00000 -0.31772 D70 -2.92347 0.00000 0.00000 0.00000 0.00000 -2.92347 D71 2.07984 0.00000 0.00000 0.00000 0.00000 2.07984 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000020 0.001800 YES RMS Displacement 0.000005 0.001200 YES Predicted change in Energy=-3.231096D-11 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) 2.2068 -DE/DX = 0.0 ! ! R3 R(1,7) 1.087 -DE/DX = 0.0 ! ! R4 R(1,10) 2.6542 -DE/DX = 0.0 ! ! R5 R(1,11) 2.4685 -DE/DX = 0.0 ! ! R6 R(1,12) 1.0868 -DE/DX = 0.0 ! ! R7 R(2,3) 1.3932 -DE/DX = 0.0 ! ! R8 R(2,5) 2.857 -DE/DX = 0.0 ! ! R9 R(2,8) 1.0911 -DE/DX = 0.0 ! ! R10 R(3,4) 2.2068 -DE/DX = 0.0 ! ! R11 R(3,13) 1.087 -DE/DX = 0.0 ! ! R12 R(3,14) 1.0868 -DE/DX = 0.0 ! ! R13 R(3,15) 2.4685 -DE/DX = 0.0 ! ! R14 R(3,16) 2.6542 -DE/DX = 0.0 ! ! R15 R(4,5) 1.3932 -DE/DX = 0.0 ! ! R16 R(4,13) 2.6542 -DE/DX = 0.0 ! ! R17 R(4,14) 2.4685 -DE/DX = 0.0 ! ! R18 R(4,15) 1.0868 -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) 1.0911 -DE/DX = 0.0 ! ! R22 R(6,7) 2.6542 -DE/DX = 0.0 ! ! R23 R(6,10) 1.087 -DE/DX = 0.0 ! ! R24 R(6,11) 1.0868 -DE/DX = 0.0 ! ! R25 R(6,12) 2.4685 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.4945 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7247 -DE/DX = 0.0 ! ! A3 A(2,1,10) 115.8907 -DE/DX = 0.0 ! ! A4 A(2,1,11) 115.0541 -DE/DX = 0.0 ! ! A5 A(2,1,12) 118.9396 -DE/DX = 0.0 ! ! A6 A(7,1,10) 78.3349 -DE/DX = 0.0 ! ! A7 A(7,1,11) 111.6443 -DE/DX = 0.0 ! ! A8 A(7,1,12) 114.4268 -DE/DX = 0.0 ! ! A9 A(10,1,11) 41.6032 -DE/DX = 0.0 ! ! A10 A(10,1,12) 100.265 -DE/DX = 0.0 ! ! A11 A(11,1,12) 64.3856 -DE/DX = 0.0 ! ! A12 A(1,2,3) 122.2699 -DE/DX = 0.0 ! ! A13 A(1,2,5) 76.5055 -DE/DX = 0.0 ! ! A14 A(1,2,8) 117.1465 -DE/DX = 0.0 ! ! A15 A(3,2,5) 76.5055 -DE/DX = 0.0 ! ! A16 A(3,2,8) 117.1465 -DE/DX = 0.0 ! ! A17 A(5,2,8) 99.8412 -DE/DX = 0.0 ! ! A18 A(2,3,4) 103.4945 -DE/DX = 0.0 ! ! A19 A(2,3,13) 119.7248 -DE/DX = 0.0 ! ! A20 A(2,3,14) 118.9396 -DE/DX = 0.0 ! ! A21 A(2,3,15) 115.0543 -DE/DX = 0.0 ! ! A22 A(2,3,16) 115.8906 -DE/DX = 0.0 ! ! A23 A(13,3,14) 114.4268 -DE/DX = 0.0 ! ! A24 A(13,3,15) 111.644 -DE/DX = 0.0 ! ! A25 A(13,3,16) 78.3349 -DE/DX = 0.0 ! ! A26 A(14,3,15) 64.3856 -DE/DX = 0.0 ! ! A27 A(14,3,16) 100.2651 -DE/DX = 0.0 ! ! A28 A(15,3,16) 41.6031 -DE/DX = 0.0 ! ! A29 A(3,4,5) 103.4945 -DE/DX = 0.0 ! ! A30 A(5,4,13) 115.8907 -DE/DX = 0.0 ! ! A31 A(5,4,14) 115.0542 -DE/DX = 0.0 ! ! A32 A(5,4,15) 118.9396 -DE/DX = 0.0 ! ! A33 A(5,4,16) 119.7247 -DE/DX = 0.0 ! ! A34 A(13,4,14) 41.6032 -DE/DX = 0.0 ! ! A35 A(13,4,15) 100.265 -DE/DX = 0.0 ! ! A36 A(13,4,16) 78.3349 -DE/DX = 0.0 ! ! A37 A(14,4,15) 64.3856 -DE/DX = 0.0 ! ! A38 A(14,4,16) 111.6443 -DE/DX = 0.0 ! ! A39 A(15,4,16) 114.4268 -DE/DX = 0.0 ! ! A40 A(2,5,4) 76.5055 -DE/DX = 0.0 ! ! A41 A(2,5,6) 76.5055 -DE/DX = 0.0 ! ! A42 A(2,5,9) 99.8413 -DE/DX = 0.0 ! ! A43 A(4,5,6) 122.2699 -DE/DX = 0.0 ! ! A44 A(4,5,9) 117.1465 -DE/DX = 0.0 ! ! A45 A(6,5,9) 117.1466 -DE/DX = 0.0 ! ! A46 A(1,6,5) 103.4945 -DE/DX = 0.0 ! ! A47 A(5,6,7) 115.8906 -DE/DX = 0.0 ! ! A48 A(5,6,10) 119.7248 -DE/DX = 0.0 ! ! A49 A(5,6,11) 118.9396 -DE/DX = 0.0 ! ! A50 A(5,6,12) 115.0544 -DE/DX = 0.0 ! ! A51 A(7,6,10) 78.3349 -DE/DX = 0.0 ! ! A52 A(7,6,11) 100.2652 -DE/DX = 0.0 ! ! A53 A(7,6,12) 41.6031 -DE/DX = 0.0 ! ! A54 A(10,6,11) 114.4268 -DE/DX = 0.0 ! ! A55 A(10,6,12) 111.644 -DE/DX = 0.0 ! ! A56 A(11,6,12) 64.3856 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.1926 -DE/DX = 0.0 ! ! D2 D(6,1,2,5) -0.0001 -DE/DX = 0.0 ! ! D3 D(6,1,2,8) -94.2716 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 176.6681 -DE/DX = 0.0 ! ! D5 D(7,1,2,5) 112.4754 -DE/DX = 0.0 ! ! D6 D(7,1,2,8) 18.204 -DE/DX = 0.0 ! ! D7 D(10,1,2,3) 85.618 -DE/DX = 0.0 ! ! D8 D(10,1,2,5) 21.4253 -DE/DX = 0.0 ! ! D9 D(10,1,2,8) -72.8462 -DE/DX = 0.0 ! ! D10 D(11,1,2,3) 39.2979 -DE/DX = 0.0 ! ! D11 D(11,1,2,5) -24.8948 -DE/DX = 0.0 ! ! D12 D(11,1,2,8) -119.1663 -DE/DX = 0.0 ! ! D13 D(12,1,2,3) -34.0337 -DE/DX = 0.0 ! ! D14 D(12,1,2,5) -98.2263 -DE/DX = 0.0 ! ! D15 D(12,1,2,8) 167.5022 -DE/DX = 0.0 ! ! D16 D(2,1,6,5) 0.0002 -DE/DX = 0.0 ! ! D17 D(1,2,3,4) -64.1928 -DE/DX = 0.0 ! ! D18 D(1,2,3,13) -176.6683 -DE/DX = 0.0 ! ! D19 D(1,2,3,14) 34.0334 -DE/DX = 0.0 ! ! D20 D(1,2,3,15) -39.2982 -DE/DX = 0.0 ! ! D21 D(1,2,3,16) -85.6183 -DE/DX = 0.0 ! ! D22 D(5,2,3,4) -0.0001 -DE/DX = 0.0 ! ! D23 D(5,2,3,13) -112.4756 -DE/DX = 0.0 ! ! D24 D(5,2,3,14) 98.2261 -DE/DX = 0.0 ! ! D25 D(5,2,3,15) 24.8945 -DE/DX = 0.0 ! ! D26 D(5,2,3,16) -21.4256 -DE/DX = 0.0 ! ! D27 D(8,2,3,4) 94.2714 -DE/DX = 0.0 ! ! D28 D(8,2,3,13) -18.2041 -DE/DX = 0.0 ! ! D29 D(8,2,3,14) -167.5024 -DE/DX = 0.0 ! ! D30 D(8,2,3,15) 119.166 -DE/DX = 0.0 ! ! D31 D(8,2,3,16) 72.8459 -DE/DX = 0.0 ! ! D32 D(1,2,5,4) 128.4804 -DE/DX = 0.0 ! ! D33 D(1,2,5,6) 0.0002 -DE/DX = 0.0 ! ! D34 D(1,2,5,9) -115.7597 -DE/DX = 0.0 ! ! D35 D(3,2,5,4) 0.0002 -DE/DX = 0.0 ! ! D36 D(3,2,5,6) -128.4801 -DE/DX = 0.0 ! ! D37 D(3,2,5,9) 115.76 -DE/DX = 0.0 ! ! D38 D(8,2,5,4) -115.7597 -DE/DX = 0.0 ! ! D39 D(8,2,5,6) 115.76 -DE/DX = 0.0 ! ! D40 D(8,2,5,9) 0.0002 -DE/DX = 0.0 ! ! D41 D(2,3,4,5) 0.0002 -DE/DX = 0.0 ! ! D42 D(3,4,5,2) -0.0001 -DE/DX = 0.0 ! ! D43 D(3,4,5,6) 64.1926 -DE/DX = 0.0 ! ! D44 D(3,4,5,9) -94.2716 -DE/DX = 0.0 ! ! D45 D(13,4,5,2) 21.4253 -DE/DX = 0.0 ! ! D46 D(13,4,5,6) 85.618 -DE/DX = 0.0 ! ! D47 D(13,4,5,9) -72.8462 -DE/DX = 0.0 ! ! D48 D(14,4,5,2) -24.8948 -DE/DX = 0.0 ! ! D49 D(14,4,5,6) 39.2979 -DE/DX = 0.0 ! ! D50 D(14,4,5,9) -119.1663 -DE/DX = 0.0 ! ! D51 D(15,4,5,2) -98.2263 -DE/DX = 0.0 ! ! D52 D(15,4,5,6) -34.0337 -DE/DX = 0.0 ! ! D53 D(15,4,5,9) 167.5022 -DE/DX = 0.0 ! ! D54 D(16,4,5,2) 112.4755 -DE/DX = 0.0 ! ! D55 D(16,4,5,6) 176.6681 -DE/DX = 0.0 ! ! D56 D(16,4,5,9) 18.204 -DE/DX = 0.0 ! ! D57 D(2,5,6,1) -0.0001 -DE/DX = 0.0 ! ! D58 D(2,5,6,7) -21.4256 -DE/DX = 0.0 ! ! D59 D(2,5,6,10) -112.4756 -DE/DX = 0.0 ! ! D60 D(2,5,6,11) 98.2261 -DE/DX = 0.0 ! ! D61 D(2,5,6,12) 24.8945 -DE/DX = 0.0 ! ! D62 D(4,5,6,1) -64.1928 -DE/DX = 0.0 ! ! D63 D(4,5,6,7) -85.6183 -DE/DX = 0.0 ! ! D64 D(4,5,6,10) -176.6683 -DE/DX = 0.0 ! ! D65 D(4,5,6,11) 34.0334 -DE/DX = 0.0 ! ! D66 D(4,5,6,12) -39.2982 -DE/DX = 0.0 ! ! D67 D(9,5,6,1) 94.2714 -DE/DX = 0.0 ! ! D68 D(9,5,6,7) 72.8459 -DE/DX = 0.0 ! ! D69 D(9,5,6,10) -18.2041 -DE/DX = 0.0 ! ! D70 D(9,5,6,11) -167.5024 -DE/DX = 0.0 ! ! D71 D(9,5,6,12) 119.166 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.103763 -1.219787 -0.176688 2 6 0 -1.428513 0.000443 0.412083 3 6 0 -1.103006 1.220472 -0.176688 4 6 0 1.103762 1.219790 -0.176625 5 6 0 1.428481 -0.000442 0.412160 6 6 0 1.103005 -1.220469 -0.176632 7 1 0 -1.329195 -2.146637 0.344514 8 1 0 -1.615035 0.000501 1.487146 9 1 0 1.614946 -0.000503 1.487233 10 1 0 1.327836 -2.147461 0.344577 11 1 0 1.112618 -1.300531 -1.260479 12 1 0 -1.113371 -1.299848 -1.260535 13 1 0 -1.327865 2.147463 0.344513 14 1 0 -1.112560 1.300538 -1.260535 15 1 0 1.113428 1.299853 -1.260472 16 1 0 1.329167 2.146639 0.344591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393225 0.000000 3 C 2.440260 1.393225 0.000000 4 C 3.290092 2.871550 2.206769 0.000000 5 C 2.871551 2.856994 2.871550 1.393225 0.000000 6 C 2.206769 2.871550 3.290089 2.440260 1.393225 7 H 1.086979 2.150439 3.414710 4.186132 3.495069 8 H 2.125758 1.091124 2.125758 3.412720 3.227783 9 H 3.412721 3.227784 3.412723 2.125758 1.091123 10 H 2.654237 3.495070 4.186131 3.414710 2.150439 11 H 2.468495 3.308677 3.526904 2.743508 2.141897 12 H 1.086843 2.141897 2.743510 3.526913 3.308682 13 H 3.414710 2.150439 1.086979 2.654237 3.495070 14 H 2.743509 2.141897 1.086843 2.468495 3.308678 15 H 3.526913 3.308681 2.468495 1.086843 2.141897 16 H 4.186133 3.495069 2.654238 1.086979 2.150439 6 7 8 9 10 6 C 0.000000 7 H 2.654238 0.000000 8 H 3.412722 2.448983 0.000000 9 H 2.125758 3.818333 3.229981 0.000000 10 H 1.086979 2.657032 3.818337 2.448984 0.000000 11 H 1.086843 3.042097 4.084387 3.080962 1.827517 12 H 2.468496 1.827516 3.080962 4.084389 3.042092 13 H 4.186131 4.294100 2.448983 3.818337 5.049665 14 H 3.526905 3.808692 3.080962 4.084388 4.518918 15 H 2.743509 4.518926 4.084389 3.080962 3.808692 16 H 3.414710 5.049664 3.818333 2.448983 4.294100 11 12 13 14 15 11 H 0.000000 12 H 2.225988 0.000000 13 H 4.518917 3.808693 0.000000 14 H 3.423007 2.600386 1.827517 0.000000 15 H 2.600384 3.423022 3.042093 2.225989 0.000000 16 H 3.808691 4.518926 2.657032 3.042096 1.827516 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.103386 1.220125 0.177040 2 6 0 -1.428508 -0.000006 -0.411731 3 6 0 -1.103373 -1.220135 0.177040 4 6 0 1.103395 -1.220126 0.176978 5 6 0 1.428486 0.000008 -0.411808 6 6 0 1.103383 1.220134 0.176985 7 1 0 -1.328535 2.147044 -0.344162 8 1 0 -1.615030 -0.000007 -1.486793 9 1 0 1.614951 0.000012 -1.486880 10 1 0 1.328496 2.147057 -0.344225 11 1 0 1.113019 1.300193 1.260832 12 1 0 -1.112969 1.300189 1.260888 13 1 0 -1.328515 -2.147056 -0.344160 14 1 0 -1.112952 -1.300197 1.260888 15 1 0 1.113037 -1.300192 1.260824 16 1 0 1.328517 -2.147043 -0.344239 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4422365 3.5668351 2.2802269 ********************************************************************** 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 -10.18442 -10.18442 -10.17265 Alpha occ. eigenvalues -- -10.17262 -0.79548 -0.75758 -0.68438 -0.63889 Alpha occ. eigenvalues -- -0.56259 -0.52546 -0.47615 -0.44914 -0.43519 Alpha occ. eigenvalues -- -0.39885 -0.37907 -0.36755 -0.35435 -0.34036 Alpha occ. eigenvalues -- -0.33399 -0.22863 -0.21277 Alpha virt. eigenvalues -- 0.00178 0.00838 0.09662 0.11580 0.12929 Alpha virt. eigenvalues -- 0.13494 0.14031 0.17729 0.18743 0.19106 Alpha virt. eigenvalues -- 0.19579 0.23225 0.23468 0.26876 0.32844 Alpha virt. eigenvalues -- 0.36268 0.40852 0.48513 0.49956 0.54637 Alpha virt. eigenvalues -- 0.55114 0.55847 0.58264 0.60938 0.62011 Alpha virt. eigenvalues -- 0.64531 0.64807 0.67153 0.70483 0.72808 Alpha virt. eigenvalues -- 0.78202 0.79566 0.83968 0.85407 0.87104 Alpha virt. eigenvalues -- 0.87697 0.88169 0.89975 0.91140 0.92632 Alpha virt. eigenvalues -- 0.94170 0.95473 0.98042 1.01387 1.09298 Alpha virt. eigenvalues -- 1.13655 1.21504 1.21868 1.27792 1.42534 Alpha virt. eigenvalues -- 1.52998 1.53104 1.53246 1.60697 1.64511 Alpha virt. eigenvalues -- 1.73586 1.78198 1.81251 1.86670 1.89388 Alpha virt. eigenvalues -- 1.96340 2.01947 2.05460 2.05803 2.06401 Alpha virt. eigenvalues -- 2.07094 2.13695 2.17973 2.25903 2.25987 Alpha virt. eigenvalues -- 2.30129 2.31340 2.35460 2.50916 2.51910 Alpha virt. eigenvalues -- 2.56669 2.58139 2.76024 2.81149 2.85096 Alpha virt. eigenvalues -- 2.89335 4.11765 4.27093 4.29064 4.38717 Alpha virt. eigenvalues -- 4.42738 4.53558 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092601 0.566547 -0.042818 -0.021188 -0.023306 0.107703 2 C 0.566547 4.723757 0.566547 -0.023306 -0.041556 -0.023306 3 C -0.042818 0.566547 5.092599 0.107703 -0.023306 -0.021188 4 C -0.021188 -0.023306 0.107703 5.092600 0.566547 -0.042818 5 C -0.023306 -0.041556 -0.023306 0.566547 4.723757 0.566547 6 C 0.107703 -0.023306 -0.021188 -0.042818 0.566547 5.092600 7 H 0.364836 -0.025870 0.005212 0.000207 0.000374 -0.007181 8 H -0.054237 0.377111 -0.054237 0.000339 -0.001128 0.000339 9 H 0.000339 -0.001128 0.000339 -0.054237 0.377111 -0.054237 10 H -0.007181 0.000374 0.000207 0.005212 -0.025870 0.364836 11 H -0.013106 -0.001341 0.001182 -0.008937 -0.035404 0.370465 12 H 0.370465 -0.035404 -0.008937 0.001182 -0.001341 -0.013106 13 H 0.005212 -0.025870 0.364836 -0.007181 0.000374 0.000207 14 H -0.008937 -0.035404 0.370465 -0.013106 -0.001341 0.001182 15 H 0.001182 -0.001341 -0.013106 0.370465 -0.035404 -0.008937 16 H 0.000207 0.000374 -0.007181 0.364836 -0.025870 0.005212 7 8 9 10 11 12 1 C 0.364836 -0.054237 0.000339 -0.007181 -0.013106 0.370465 2 C -0.025870 0.377111 -0.001128 0.000374 -0.001341 -0.035404 3 C 0.005212 -0.054237 0.000339 0.000207 0.001182 -0.008937 4 C 0.000207 0.000339 -0.054237 0.005212 -0.008937 0.001182 5 C 0.000374 -0.001128 0.377111 -0.025870 -0.035404 -0.001341 6 C -0.007181 0.000339 -0.054237 0.364836 0.370465 -0.013106 7 H 0.567530 -0.007039 0.000054 -0.001471 0.000861 -0.041538 8 H -0.007039 0.617636 -0.000315 0.000054 -0.000051 0.005751 9 H 0.000054 -0.000315 0.617636 -0.007039 0.005751 -0.000051 10 H -0.001471 0.000054 -0.007039 0.567530 -0.041538 0.000861 11 H 0.000861 -0.000051 0.005751 -0.041538 0.575628 -0.003858 12 H -0.041538 0.005751 -0.000051 0.000861 -0.003858 0.575628 13 H -0.000208 -0.007039 0.000054 -0.000002 -0.000008 -0.000054 14 H -0.000054 0.005751 -0.000051 -0.000008 -0.000174 0.005001 15 H -0.000008 -0.000051 0.005751 -0.000054 0.005001 -0.000174 16 H -0.000002 0.000054 -0.007039 -0.000208 -0.000054 -0.000008 13 14 15 16 1 C 0.005212 -0.008937 0.001182 0.000207 2 C -0.025870 -0.035404 -0.001341 0.000374 3 C 0.364836 0.370465 -0.013106 -0.007181 4 C -0.007181 -0.013106 0.370465 0.364836 5 C 0.000374 -0.001341 -0.035404 -0.025870 6 C 0.000207 0.001182 -0.008937 0.005212 7 H -0.000208 -0.000054 -0.000008 -0.000002 8 H -0.007039 0.005751 -0.000051 0.000054 9 H 0.000054 -0.000051 0.005751 -0.007039 10 H -0.000002 -0.000008 -0.000054 -0.000208 11 H -0.000008 -0.000174 0.005001 -0.000054 12 H -0.000054 0.005001 -0.000174 -0.000008 13 H 0.567530 -0.041538 0.000861 -0.001471 14 H -0.041538 0.575628 -0.003858 0.000861 15 H 0.000861 -0.003858 0.575628 -0.041538 16 H -0.001471 0.000861 -0.041538 0.567530 Mulliken atomic charges: 1 1 C -0.338318 2 C -0.020185 3 C -0.338317 4 C -0.338317 5 C -0.020185 6 C -0.338318 7 H 0.144296 8 H 0.117062 9 H 0.117062 10 H 0.144296 11 H 0.145583 12 H 0.145583 13 H 0.144296 14 H 0.145583 15 H 0.145583 16 H 0.144296 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048439 2 C 0.096877 3 C -0.048438 4 C -0.048438 5 C 0.096877 6 C -0.048439 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.081434 2 C -0.122061 3 C 0.081435 4 C 0.081435 5 C -0.122061 6 C 0.081434 7 H -0.008569 8 H 0.004154 9 H 0.004154 10 H -0.008569 11 H -0.013912 12 H -0.013912 13 H -0.008569 14 H -0.013913 15 H -0.013913 16 H -0.008569 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.058953 2 C -0.117907 3 C 0.058954 4 C 0.058953 5 C -0.117907 6 C 0.058953 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): = 605.5564 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0613 Tot= 0.0613 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4837 YY= -35.5688 ZZ= -35.6114 XY= 0.0000 XZ= 0.0002 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5957 YY= 2.3192 ZZ= 2.2766 XY= 0.0000 XZ= 0.0002 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0002 YYY= 0.0000 ZZZ= 1.2142 XYY= 0.0000 XXY= 0.0000 XXZ= -2.5302 XZZ= 0.0002 YZZ= 0.0000 YYZ= -1.5456 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -436.1645 YYYY= -319.1200 ZZZZ= -94.8285 XXXY= -0.0002 XXXZ= 0.0053 YYYX= 0.0000 YYYZ= -0.0002 ZZZX= 0.0038 ZZZY= -0.0002 XXYY= -119.4797 XXZZ= -79.0193 YYZZ= -70.2654 XXYZ= -0.0001 YYXZ= 0.0013 ZZXY= 0.0000 N-N= 2.251435180065D+02 E-N=-9.924345126333D+02 KE= 2.321694802584D+02 Exact polarizability: 72.806 0.000 80.965 0.000 0.000 55.244 Approx polarizability: 124.895 0.000 140.159 -0.001 0.000 81.665 Rotating derivatives to standard orientation. Full mass-weighted force constant matrix: Low frequencies --- -530.3054 -9.1357 -0.0008 -0.0004 0.0004 15.4062 Low frequencies --- 17.5958 135.5629 261.6545 ****** 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 -- -530.3054 135.5068 261.6545 Red. masses -- 9.1571 2.2437 6.7694 Frc consts -- 1.5173 0.0243 0.2731 IR Inten -- 0.3358 0.0000 0.2873 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 0.03 0.01 0.01 -0.04 0.16 0.35 -0.01 -0.01 2 6 0.00 -0.06 0.00 0.00 0.04 0.00 0.14 0.00 0.03 3 6 -0.43 0.03 -0.01 -0.01 -0.04 -0.16 0.35 0.01 -0.01 4 6 0.43 0.03 -0.01 -0.01 0.04 0.16 -0.35 0.01 -0.01 5 6 0.00 -0.06 0.00 0.00 -0.04 0.00 -0.14 0.00 0.03 6 6 -0.43 0.03 0.01 0.01 0.04 -0.16 -0.35 -0.01 -0.01 7 1 0.20 -0.01 0.02 -0.04 0.04 0.33 0.28 -0.02 -0.01 8 1 0.00 -0.02 0.00 0.00 0.19 0.00 0.20 0.00 0.01 9 1 0.00 -0.02 0.00 0.00 -0.19 0.00 -0.20 0.00 0.01 10 1 -0.20 -0.01 0.02 -0.04 -0.04 -0.33 -0.28 -0.02 -0.01 11 1 0.15 0.03 0.02 0.11 0.22 -0.17 -0.14 0.02 -0.01 12 1 -0.15 0.03 0.02 0.11 -0.22 0.17 0.14 0.02 -0.01 13 1 -0.20 -0.01 -0.02 0.04 0.04 -0.33 0.28 0.02 -0.01 14 1 0.15 0.03 -0.02 -0.11 -0.22 -0.17 0.14 -0.02 -0.01 15 1 -0.15 0.03 -0.02 -0.11 0.22 0.17 -0.14 -0.02 -0.01 16 1 0.20 -0.01 -0.02 0.04 -0.04 0.33 -0.28 0.02 -0.01 4 5 6 A A A Frequencies -- 339.2772 384.8370 401.5694 Red. masses -- 4.4912 2.0933 1.7249 Frc consts -- 0.3046 0.1827 0.1639 IR Inten -- 0.0000 6.2763 2.0058 Atom AN X Y Z X Y Z X Y Z 1 6 -0.21 0.16 0.05 -0.07 0.00 0.09 -0.01 0.09 -0.03 2 6 0.00 0.13 0.00 0.15 0.00 -0.01 0.03 0.00 0.12 3 6 0.21 0.16 -0.05 -0.07 0.00 0.09 -0.01 -0.09 -0.03 4 6 0.21 -0.16 0.05 -0.07 0.00 -0.09 -0.01 0.09 0.03 5 6 0.00 -0.13 0.00 0.15 0.00 0.01 0.03 0.00 -0.12 6 6 -0.21 -0.16 -0.05 -0.07 0.00 -0.09 -0.01 -0.09 0.03 7 1 -0.24 0.15 0.04 -0.02 0.00 0.08 0.02 -0.04 -0.28 8 1 0.00 0.17 0.00 0.53 0.00 -0.08 0.11 0.00 0.10 9 1 0.00 -0.17 0.00 0.53 0.00 0.08 0.11 0.00 -0.10 10 1 -0.24 -0.15 -0.04 -0.02 0.00 -0.08 0.02 0.04 0.28 11 1 -0.21 -0.16 -0.05 -0.25 0.05 -0.09 -0.08 -0.37 0.05 12 1 -0.21 0.16 0.05 -0.25 -0.05 0.09 -0.08 0.37 -0.05 13 1 0.24 0.15 -0.04 -0.02 0.00 0.08 0.02 0.04 -0.28 14 1 0.21 0.16 -0.05 -0.25 0.05 0.09 -0.08 -0.37 -0.05 15 1 0.21 -0.16 0.05 -0.25 -0.05 -0.09 -0.08 0.37 0.05 16 1 0.24 -0.15 0.04 -0.02 0.00 -0.08 0.02 -0.04 0.28 7 8 9 A A A Frequencies -- 403.9161 437.0877 747.3928 Red. masses -- 2.0926 1.8399 1.4067 Frc consts -- 0.2011 0.2071 0.4630 IR Inten -- 0.1508 0.0654 0.0135 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 0.05 -0.03 0.09 -0.02 0.00 0.03 -0.01 2 6 0.16 0.00 -0.12 0.11 0.00 0.08 0.13 0.00 0.00 3 6 -0.04 0.04 0.05 -0.03 -0.09 -0.02 0.00 -0.03 -0.01 4 6 0.04 0.04 0.05 0.03 -0.09 -0.02 0.00 -0.03 -0.01 5 6 -0.16 0.00 -0.12 -0.11 0.00 0.08 -0.13 0.00 0.00 6 6 0.04 -0.04 0.05 0.03 0.09 -0.02 0.00 0.03 -0.01 7 1 0.07 0.02 0.12 0.01 -0.03 -0.25 -0.38 0.02 0.13 8 1 0.49 0.00 -0.17 0.30 0.00 0.05 -0.23 0.00 0.06 9 1 -0.49 0.00 -0.17 -0.30 0.00 0.05 0.23 0.00 0.06 10 1 -0.07 0.02 0.12 -0.01 -0.03 -0.25 0.38 0.02 0.13 11 1 0.17 -0.19 0.06 0.11 0.32 -0.04 -0.22 -0.08 -0.01 12 1 -0.17 -0.19 0.06 -0.11 0.32 -0.04 0.22 -0.08 -0.01 13 1 0.07 -0.02 0.12 0.01 0.03 -0.25 -0.38 -0.02 0.13 14 1 -0.17 0.19 0.06 -0.11 -0.32 -0.04 0.22 0.08 -0.01 15 1 0.17 0.19 0.06 0.11 -0.32 -0.04 -0.22 0.08 -0.01 16 1 -0.07 -0.02 0.12 -0.01 0.03 -0.25 0.38 -0.02 0.13 10 11 12 A A A Frequencies -- 769.3582 783.0991 831.6129 Red. masses -- 1.4513 1.1065 1.0965 Frc consts -- 0.5061 0.3998 0.4468 IR Inten -- 39.6618 1.7001 23.3343 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 -0.02 -0.02 -0.01 0.04 0.00 0.03 0.02 2 6 0.13 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.05 0.00 3 6 -0.03 -0.03 -0.02 0.02 -0.01 -0.04 0.00 0.03 -0.02 4 6 -0.03 0.03 0.02 -0.02 -0.01 -0.04 0.00 0.03 -0.02 5 6 0.13 0.00 0.01 0.00 -0.01 0.00 0.00 -0.05 0.00 6 6 -0.03 -0.03 0.02 0.02 -0.01 0.04 0.00 0.03 0.02 7 1 -0.39 -0.01 0.06 0.28 -0.07 -0.19 -0.38 -0.06 0.02 8 1 -0.35 0.00 0.08 0.00 0.05 0.00 0.00 -0.07 0.00 9 1 -0.35 0.00 -0.08 0.00 0.05 0.00 0.00 -0.07 0.00 10 1 -0.39 0.01 -0.06 -0.28 -0.07 -0.19 0.38 -0.06 0.02 11 1 0.14 0.03 0.02 0.30 0.19 0.03 0.30 0.05 0.02 12 1 0.14 -0.03 -0.02 -0.30 0.19 0.03 -0.30 0.05 0.02 13 1 -0.39 0.01 0.06 -0.28 -0.07 0.19 0.38 -0.06 -0.02 14 1 0.14 0.03 -0.02 0.30 0.19 -0.03 0.30 0.05 -0.02 15 1 0.14 -0.03 0.02 -0.30 0.19 -0.03 -0.30 0.05 -0.02 16 1 -0.39 -0.01 -0.06 0.28 -0.07 0.19 -0.38 -0.06 -0.02 13 14 15 A A A Frequencies -- 864.8257 960.6285 981.8337 Red. masses -- 1.1887 1.0637 1.2356 Frc consts -- 0.5238 0.5783 0.7018 IR Inten -- 0.0000 0.0000 2.4284 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.06 0.01 -0.01 0.03 -0.04 -0.02 0.01 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.08 0.00 -0.01 3 6 0.00 -0.02 -0.06 -0.01 -0.01 -0.03 -0.04 0.02 0.01 4 6 0.00 0.02 0.06 -0.01 0.01 0.03 0.04 0.02 0.01 5 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.08 0.00 -0.01 6 6 0.00 0.02 -0.06 0.01 0.01 -0.03 0.04 -0.02 0.01 7 1 0.30 -0.08 -0.17 -0.20 -0.17 -0.16 0.35 0.02 -0.07 8 1 0.00 0.11 0.00 0.00 0.22 0.00 -0.27 0.00 0.06 9 1 0.00 -0.11 0.00 0.00 -0.22 0.00 0.27 0.00 0.06 10 1 0.30 0.08 0.17 -0.20 0.17 0.16 -0.35 0.02 -0.07 11 1 -0.29 -0.16 -0.04 0.22 -0.28 -0.01 -0.28 0.02 0.00 12 1 -0.29 0.16 0.04 0.22 0.28 0.01 0.28 0.02 0.00 13 1 -0.30 -0.08 0.17 0.20 -0.17 0.16 0.35 -0.02 -0.07 14 1 0.29 0.16 -0.04 -0.22 0.28 -0.01 0.28 -0.02 0.00 15 1 0.29 -0.16 0.04 -0.22 -0.28 0.01 -0.28 -0.02 0.00 16 1 -0.30 0.08 -0.17 0.20 0.17 -0.16 -0.35 -0.02 -0.07 16 17 18 A A A Frequencies -- 989.3481 1012.9890 1020.0875 Red. masses -- 1.0831 1.3884 1.2414 Frc consts -- 0.6246 0.8394 0.7611 IR Inten -- 0.0930 0.2444 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.03 0.07 -0.04 -0.01 -0.07 -0.01 0.00 2 6 0.00 0.00 0.00 -0.05 0.00 0.04 0.00 -0.01 0.00 3 6 -0.01 -0.02 -0.03 0.07 0.04 -0.01 0.07 -0.01 0.00 4 6 0.01 -0.02 -0.03 0.07 -0.04 0.01 0.07 0.01 0.00 5 6 0.00 0.00 0.00 -0.05 0.00 -0.04 0.00 0.01 0.00 6 6 -0.01 -0.02 0.03 0.07 0.04 0.01 -0.07 0.01 0.00 7 1 -0.16 -0.17 -0.16 -0.37 -0.15 -0.03 0.33 0.07 -0.03 8 1 0.00 0.27 0.00 0.20 0.00 -0.01 0.00 -0.01 0.00 9 1 0.00 0.27 0.00 0.20 0.00 0.01 0.00 0.01 0.00 10 1 0.16 -0.17 -0.16 -0.37 0.15 0.03 0.33 -0.07 0.03 11 1 -0.24 0.27 0.01 -0.25 0.01 0.01 0.36 -0.01 0.01 12 1 0.24 0.27 0.01 -0.25 -0.01 -0.01 0.36 0.01 -0.01 13 1 0.16 -0.17 0.16 -0.37 0.15 -0.03 -0.33 0.07 0.03 14 1 -0.24 0.27 -0.01 -0.25 0.01 -0.01 -0.36 0.01 0.01 15 1 0.24 0.27 -0.01 -0.25 -0.01 0.01 -0.36 -0.01 -0.01 16 1 -0.16 -0.17 0.16 -0.37 -0.15 0.03 -0.33 -0.07 -0.03 19 20 21 A A A Frequencies -- 1037.3877 1040.7228 1080.0085 Red. masses -- 1.4362 1.4132 1.3462 Frc consts -- 0.9106 0.9018 0.9252 IR Inten -- 0.1738 42.6527 0.0340 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.09 -0.02 0.01 0.08 -0.03 -0.01 -0.08 -0.01 2 6 -0.05 0.00 0.00 -0.06 0.00 0.01 -0.03 0.00 0.05 3 6 -0.01 -0.09 -0.02 0.01 -0.08 -0.03 -0.01 0.08 -0.01 4 6 0.01 -0.09 -0.02 0.01 0.08 0.03 0.01 0.08 -0.01 5 6 0.05 0.00 0.00 -0.06 0.00 -0.01 0.03 0.00 0.05 6 6 0.01 0.09 -0.02 0.01 -0.08 0.03 0.01 -0.08 -0.01 7 1 0.11 0.25 0.21 -0.13 0.18 0.20 -0.13 -0.16 -0.10 8 1 0.34 0.00 -0.07 0.45 0.00 -0.09 0.42 0.00 -0.03 9 1 -0.34 0.00 -0.07 0.45 0.00 0.09 -0.43 0.00 -0.03 10 1 -0.11 0.25 0.21 -0.13 -0.18 -0.20 0.13 -0.16 -0.10 11 1 -0.24 -0.08 0.00 0.20 0.07 0.01 -0.31 0.03 -0.03 12 1 0.24 -0.08 0.00 0.20 -0.07 -0.01 0.31 0.03 -0.03 13 1 0.11 -0.25 0.21 -0.13 -0.18 0.20 -0.13 0.16 -0.10 14 1 0.24 0.08 0.00 0.20 0.07 -0.01 0.31 -0.03 -0.03 15 1 -0.24 0.08 0.00 0.20 -0.07 0.01 -0.31 -0.03 -0.03 16 1 -0.11 -0.25 0.21 -0.13 0.18 -0.20 0.13 0.16 -0.10 22 23 24 A A A Frequencies -- 1081.2581 1284.8339 1286.6946 Red. masses -- 1.3315 1.3792 2.1734 Frc consts -- 0.9172 1.3414 2.1200 IR Inten -- 7.2169 0.8658 0.2280 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.08 0.00 0.01 -0.04 -0.05 -0.03 -0.04 -0.09 2 6 0.00 0.00 -0.01 0.00 0.09 0.00 0.05 0.00 0.17 3 6 0.04 -0.08 0.00 -0.01 -0.04 0.05 -0.03 0.04 -0.09 4 6 0.04 0.08 0.00 0.01 -0.04 0.05 -0.03 -0.04 0.09 5 6 0.00 0.00 0.01 0.00 0.09 0.00 0.05 0.00 -0.17 6 6 0.04 -0.08 0.00 -0.01 -0.04 -0.05 -0.03 0.04 0.09 7 1 0.06 0.18 0.16 -0.06 -0.07 -0.06 0.12 0.02 -0.02 8 1 -0.28 0.00 0.03 0.00 0.56 0.00 0.06 0.00 0.18 9 1 -0.28 0.00 -0.03 0.00 0.56 0.00 0.06 0.00 -0.18 10 1 0.06 -0.18 -0.16 0.06 -0.07 -0.06 0.12 -0.02 0.02 11 1 -0.37 0.09 -0.02 0.18 -0.21 -0.04 -0.04 0.43 0.07 12 1 -0.37 -0.09 0.02 -0.18 -0.21 -0.04 -0.04 -0.43 -0.07 13 1 0.06 -0.18 0.16 0.06 -0.07 0.06 0.12 -0.02 -0.02 14 1 -0.37 0.09 0.02 0.18 -0.21 0.04 -0.04 0.43 -0.07 15 1 -0.37 -0.09 -0.02 -0.18 -0.21 0.04 -0.04 -0.43 0.07 16 1 0.06 0.18 -0.16 -0.06 -0.07 0.06 0.12 0.02 0.02 25 26 27 A A A Frequencies -- 1293.9532 1305.2474 1447.7038 Red. masses -- 2.0197 1.2586 1.3209 Frc consts -- 1.9923 1.2633 1.6311 IR Inten -- 0.5672 0.0000 4.0025 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.09 -0.02 -0.04 -0.05 0.01 -0.01 0.03 2 6 0.04 0.00 0.17 0.00 0.05 0.00 0.00 0.11 0.00 3 6 -0.02 0.02 -0.09 0.02 -0.04 0.05 -0.01 -0.01 -0.03 4 6 0.02 0.02 -0.09 0.02 0.04 -0.05 0.01 -0.01 -0.03 5 6 -0.04 0.00 0.17 0.00 -0.05 0.00 0.00 0.11 0.00 6 6 0.02 -0.02 -0.09 -0.02 0.04 0.05 -0.01 -0.01 0.03 7 1 0.09 0.04 0.01 0.01 -0.03 -0.05 -0.06 -0.20 -0.27 8 1 0.03 0.00 0.17 0.00 0.63 0.00 0.00 -0.41 0.00 9 1 -0.03 0.00 0.17 0.00 -0.63 0.00 0.00 -0.41 0.00 10 1 -0.09 0.04 0.01 0.01 0.03 0.05 0.06 -0.20 -0.27 11 1 0.16 -0.41 -0.06 -0.04 0.19 0.05 -0.02 -0.20 0.03 12 1 -0.16 -0.41 -0.06 -0.04 -0.19 -0.05 0.02 -0.20 0.03 13 1 0.09 -0.04 0.01 -0.01 -0.03 0.05 0.06 -0.20 0.27 14 1 -0.16 0.41 -0.06 0.04 -0.19 0.05 -0.02 -0.20 -0.03 15 1 0.16 0.41 -0.06 0.04 0.19 -0.05 0.02 -0.20 -0.03 16 1 -0.09 -0.04 0.01 -0.01 0.03 -0.05 -0.06 -0.20 0.27 28 29 30 A A A Frequencies -- 1460.1239 1542.4863 1556.7084 Red. masses -- 1.1880 1.3407 1.2924 Frc consts -- 1.4923 1.8794 1.8453 IR Inten -- 0.0000 0.3407 5.4709 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.02 0.01 0.07 0.04 -0.01 -0.06 -0.04 2 6 0.00 0.08 0.00 -0.02 0.00 -0.04 0.02 0.00 0.03 3 6 0.01 0.01 -0.02 0.01 -0.07 0.04 -0.01 0.06 -0.04 4 6 0.01 -0.01 0.02 0.01 0.07 -0.04 0.01 0.06 -0.04 5 6 0.00 -0.08 0.00 -0.02 0.00 0.04 -0.02 0.00 0.03 6 6 -0.01 -0.01 -0.02 0.01 -0.07 -0.04 0.01 -0.06 -0.04 7 1 -0.03 -0.19 -0.31 -0.03 -0.16 -0.34 0.02 0.16 0.33 8 1 0.00 -0.24 0.00 0.00 0.00 -0.05 0.00 0.00 0.04 9 1 0.00 0.24 0.00 0.00 0.00 0.05 0.00 0.00 0.04 10 1 -0.03 0.19 0.31 -0.03 0.16 0.34 -0.02 0.16 0.33 11 1 0.05 0.28 -0.03 0.05 0.31 -0.07 0.07 0.31 -0.06 12 1 0.05 -0.28 0.03 0.05 -0.31 0.07 -0.07 0.31 -0.06 13 1 0.03 -0.19 0.31 -0.03 0.16 -0.34 0.02 -0.16 0.33 14 1 -0.05 -0.28 -0.03 0.05 0.31 0.07 -0.07 -0.31 -0.06 15 1 -0.05 0.28 0.03 0.05 -0.31 -0.07 0.07 -0.31 -0.06 16 1 0.03 0.19 -0.31 -0.03 -0.16 0.34 -0.02 -0.16 0.33 31 32 33 A A A Frequencies -- 1575.2100 1639.2811 3135.0940 Red. masses -- 1.8795 3.4711 1.0843 Frc consts -- 2.7477 5.4958 6.2793 IR Inten -- 0.2023 0.0000 8.5596 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.09 -0.03 0.02 0.14 0.04 0.00 0.01 0.00 2 6 0.00 0.14 0.00 0.00 -0.26 0.00 0.01 0.00 0.06 3 6 -0.01 -0.09 0.03 -0.02 0.14 -0.04 0.00 -0.01 0.00 4 6 0.01 -0.09 0.03 -0.02 -0.14 0.04 0.00 0.01 0.00 5 6 0.00 0.14 0.00 0.00 0.26 0.00 0.01 0.00 -0.06 6 6 -0.01 -0.09 -0.03 0.02 -0.14 -0.04 0.00 -0.01 0.00 7 1 -0.05 0.05 0.26 0.01 0.01 -0.20 0.02 -0.10 0.06 8 1 0.00 -0.27 0.00 0.00 0.35 0.00 -0.12 0.00 -0.67 9 1 0.00 -0.27 0.00 0.00 -0.35 0.00 -0.12 0.00 0.67 10 1 0.05 0.05 0.26 0.01 -0.01 0.20 0.02 0.10 -0.06 11 1 0.09 0.33 -0.06 0.02 0.29 -0.09 0.00 0.00 0.03 12 1 -0.09 0.33 -0.06 0.02 -0.29 0.09 0.00 0.00 -0.03 13 1 0.05 0.05 -0.26 -0.01 0.01 0.20 0.02 0.10 0.06 14 1 0.09 0.33 0.06 -0.02 -0.29 -0.09 0.00 0.00 -0.03 15 1 -0.09 0.33 0.06 -0.02 0.29 0.09 0.00 0.00 0.03 16 1 -0.05 0.05 -0.26 -0.01 -0.01 -0.20 0.02 -0.10 -0.06 34 35 36 A A A Frequencies -- 3138.2987 3147.8861 3151.8627 Red. masses -- 1.0856 1.0582 1.0615 Frc consts -- 6.2994 6.1784 6.2132 IR Inten -- 33.3427 0.0000 10.7388 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.03 0.02 0.00 -0.03 -0.02 2 6 -0.01 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.01 3 6 0.00 0.01 0.00 0.00 0.03 -0.02 0.00 0.03 -0.02 4 6 0.00 0.01 0.00 0.00 -0.03 0.02 0.00 -0.03 0.02 5 6 0.01 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 -0.01 6 6 0.00 -0.01 0.00 0.00 -0.03 -0.02 0.00 0.03 0.02 7 1 -0.02 0.09 -0.05 0.06 -0.26 0.16 -0.06 0.25 -0.15 8 1 0.12 0.00 0.68 0.00 0.00 0.00 -0.02 0.00 -0.12 9 1 -0.12 0.00 0.68 0.00 0.00 0.00 -0.02 0.00 0.12 10 1 0.02 0.09 -0.05 0.06 0.26 -0.16 -0.06 -0.25 0.15 11 1 0.00 0.00 0.01 0.00 0.02 0.39 0.01 -0.02 -0.39 12 1 0.00 0.00 0.01 0.00 -0.02 -0.39 0.01 0.02 0.39 13 1 -0.02 -0.09 -0.05 -0.06 -0.26 -0.16 -0.06 -0.25 -0.15 14 1 0.00 0.00 0.01 0.00 -0.02 0.39 0.01 -0.02 0.39 15 1 0.00 0.00 0.01 0.00 0.02 -0.39 0.01 0.02 -0.39 16 1 0.02 -0.09 -0.05 -0.06 0.26 0.16 -0.06 0.25 0.15 37 38 39 A A A Frequencies -- 3157.3559 3162.9877 3226.2212 Red. masses -- 1.0553 1.0596 1.1166 Frc consts -- 6.1980 6.2459 6.8473 IR Inten -- 31.5441 5.2486 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.02 0.00 0.03 0.02 0.01 -0.03 0.04 2 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 3 6 -0.01 -0.03 0.02 0.00 -0.03 0.02 -0.01 -0.03 -0.04 4 6 0.01 -0.03 0.02 0.00 -0.03 0.02 -0.01 0.03 0.04 5 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 6 6 -0.01 -0.03 -0.02 0.00 0.03 0.02 0.01 0.03 -0.04 7 1 -0.07 0.29 -0.17 0.06 -0.28 0.17 -0.08 0.33 -0.19 8 1 0.00 0.00 0.00 0.02 0.00 0.10 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.02 0.00 0.10 0.00 0.00 0.00 10 1 0.07 0.29 -0.17 -0.06 -0.28 0.17 -0.08 -0.33 0.19 11 1 0.00 0.02 0.37 0.01 -0.02 -0.36 0.00 0.03 0.31 12 1 0.00 0.02 0.37 -0.01 -0.02 -0.36 0.00 -0.03 -0.31 13 1 0.07 0.29 0.17 0.06 0.28 0.17 0.08 0.33 0.19 14 1 0.00 0.02 -0.37 -0.01 0.02 -0.36 0.00 -0.03 0.31 15 1 0.00 0.02 -0.37 0.01 0.02 -0.36 0.00 0.03 -0.31 16 1 -0.07 0.29 0.17 -0.06 0.28 0.17 0.08 -0.33 -0.19 40 41 42 A A A Frequencies -- 3227.3166 3237.5312 3241.3062 Red. masses -- 1.1156 1.1148 1.1143 Frc consts -- 6.8461 6.8847 6.8976 IR Inten -- 1.2069 14.5847 48.4552 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.04 -0.01 0.02 -0.04 0.01 -0.02 0.04 2 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 3 6 -0.01 -0.03 -0.04 0.01 0.02 0.04 0.01 0.02 0.04 4 6 -0.01 0.03 0.04 -0.01 0.02 0.04 -0.01 0.02 0.04 5 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 6 6 -0.01 -0.03 0.04 0.01 0.02 -0.04 -0.01 -0.02 0.04 7 1 0.07 -0.33 0.18 0.07 -0.31 0.17 -0.07 0.30 -0.17 8 1 0.02 0.00 0.11 0.00 0.00 0.00 -0.02 0.00 -0.10 9 1 0.02 0.00 -0.11 0.00 0.00 0.00 0.02 0.00 -0.10 10 1 0.07 0.33 -0.18 -0.07 -0.31 0.17 0.07 0.30 -0.17 11 1 0.00 -0.03 -0.31 0.00 0.03 0.34 0.00 -0.03 -0.34 12 1 0.00 0.03 0.31 0.00 0.03 0.34 0.00 -0.03 -0.34 13 1 0.07 0.33 0.18 -0.07 -0.31 -0.17 -0.07 -0.30 -0.17 14 1 0.00 -0.03 0.31 0.00 0.03 -0.34 0.00 0.03 -0.34 15 1 0.00 0.03 -0.31 0.00 0.03 -0.34 0.00 0.03 -0.34 16 1 0.07 -0.33 -0.18 0.07 -0.31 -0.17 0.07 -0.30 -0.17 ------------------- - 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 -- 406.26860 505.97831 791.47439 X 1.00000 0.00000 0.00003 Y 0.00000 1.00000 0.00000 Z -0.00003 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21319 0.17118 0.10943 Rotational constants (GHZ): 4.44224 3.56684 2.28023 1 imaginary frequencies ignored. Zero-point vibrational energy 369541.4 (Joules/Mol) 88.32252 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 194.96 376.46 488.14 553.69 577.77 (Kelvin) 581.14 628.87 1075.33 1106.93 1126.70 1196.50 1244.29 1382.13 1412.64 1423.45 1457.46 1467.68 1492.57 1497.37 1553.89 1555.69 1848.59 1851.26 1861.71 1877.96 2082.92 2100.79 2219.29 2239.75 2266.37 2358.56 4510.70 4515.31 4529.10 4534.82 4542.73 4550.83 4641.81 4643.38 4658.08 4663.51 Zero-point correction= 0.140751 (Hartree/Particle) Thermal correction to Energy= 0.147086 Thermal correction to Enthalpy= 0.148030 Thermal correction to Gibbs Free Energy= 0.111341 Sum of electronic and zero-point Energies= -234.402342 Sum of electronic and thermal Energies= -234.396007 Sum of electronic and thermal Enthalpies= -234.395063 Sum of electronic and thermal Free Energies= -234.431752 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.298 24.520 77.219 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.589 Vibrational 90.520 18.558 11.500 Vibration 1 0.613 1.918 2.866 Vibration 2 0.669 1.743 1.651 Vibration 3 0.719 1.597 1.216 Vibration 4 0.754 1.503 1.020 Vibration 5 0.767 1.467 0.957 Vibration 6 0.769 1.462 0.948 Vibration 7 0.797 1.389 0.836 Q Log10(Q) Ln(Q) Total Bot 0.612311D-51 -51.213028 -117.922354 Total V=0 0.337097D+14 13.527754 31.148806 Vib (Bot) 0.145090D-63 -63.838362 -146.993262 Vib (Bot) 1 0.150235D+01 0.176771 0.407029 Vib (Bot) 2 0.741716D+00 -0.129762 -0.298789 Vib (Bot) 3 0.547546D+00 -0.261579 -0.602309 Vib (Bot) 4 0.468229D+00 -0.329542 -0.758798 Vib (Bot) 5 0.443339D+00 -0.353264 -0.813421 Vib (Bot) 6 0.440002D+00 -0.356545 -0.820975 Vib (Bot) 7 0.396422D+00 -0.401842 -0.925276 Vib (V=0) 0.798766D+01 0.902420 2.077898 Vib (V=0) 1 0.208337D+01 0.318766 0.733985 Vib (V=0) 2 0.139451D+01 0.144421 0.332541 Vib (V=0) 3 0.124149D+01 0.093943 0.216312 Vib (V=0) 4 0.118501D+01 0.073722 0.169751 Vib (V=0) 5 0.116824D+01 0.067533 0.155501 Vib (V=0) 6 0.116603D+01 0.066711 0.153609 Vib (V=0) 7 0.113808D+01 0.056174 0.129346 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.144390D+06 5.159537 11.880274 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000220 -0.000000025 -0.000000240 2 6 -0.000000925 0.000000134 0.000000414 3 6 -0.000000176 0.000000055 -0.000000173 4 6 0.000000173 0.000000068 -0.000000248 5 6 0.000000986 0.000000091 0.000000444 6 6 0.000000137 -0.000000133 -0.000000212 7 1 -0.000000253 -0.000000267 0.000000183 8 1 0.000000027 -0.000000005 0.000000002 9 1 -0.000000020 -0.000000029 0.000000008 10 1 0.000000283 -0.000000260 0.000000174 11 1 0.000000210 -0.000000012 -0.000000193 12 1 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0018,-0.00000003,0.,0.,0.00000002,0.00000003,0.,-0.00000028,0.00000026 ,-0.00000017,-0.00000021,0.00000001,0.00000019,0.00000012,0.,0.0000001 8,0.00000026,-0.00000019,-0.00000014,0.00000021,0.,0.00000014,-0.00000 012,0.00000002,0.00000014,-0.00000025,-0.00000021,-0.00000016|||@ LIVE PURE, SPEAK TRUE, RIGHT WRONG, FOLLOW THE KING... ELSE, WHEREFORE BORN...... IDYLLS OF THE KING, TENNYSON Job cpu time: 0 days 0 hours 6 minutes 5.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 11 14:14:41 2013. 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=4,29=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=4,30=1/3; 99//99; Structure from the checkpoint file: C:\G09W\Scratch\Gau-3188.chk ------------------ Boat_TS_OptandFreq ------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.1037631646,-1.2197874726,-0.1766879011 C,0,-1.4285128329,0.0004433858,0.4120830252 C,0,-1.1030062249,1.2204724995,-0.1766879851 C,0,1.1037624148,1.2197901095,-0.1766251099 C,0,1.4284806347,-0.0004422604,0.4121599862 C,0,1.1030054496,-1.2204693567,-0.1766322837 H,0,-1.3291952789,-2.1466374924,0.3445143589 H,0,-1.615035352,0.000501299,1.487145763 H,0,1.6149457544,-0.0005031666,1.4872326319 H,0,1.3278363835,-2.1474612762,0.3445772959 H,0,1.1126175664,-1.3005309224,-1.2604794978 H,0,-1.1133707396,-1.2998482526,-1.2605352541 H,0,-1.3278650459,2.1474625853,0.3445128834 H,0,-1.1125603616,1.3005379831,-1.26053547 H,0,1.1134280412,1.2998533709,-1.2604717635 H,0,1.3291667559,2.146638967,0.3445913207 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) 2.2068 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.087 calculate D2E/DX2 analytically ! ! R4 R(1,10) 2.6542 calculate D2E/DX2 analytically ! ! R5 R(1,11) 2.4685 calculate D2E/DX2 analytically ! ! R6 R(1,12) 1.0868 calculate D2E/DX2 analytically ! ! R7 R(2,3) 1.3932 calculate D2E/DX2 analytically ! ! R8 R(2,5) 2.857 calculate D2E/DX2 analytically ! ! R9 R(2,8) 1.0911 calculate D2E/DX2 analytically ! ! R10 R(3,4) 2.2068 calculate D2E/DX2 analytically ! ! R11 R(3,13) 1.087 calculate D2E/DX2 analytically ! ! R12 R(3,14) 1.0868 calculate D2E/DX2 analytically ! ! R13 R(3,15) 2.4685 calculate D2E/DX2 analytically ! ! R14 R(3,16) 2.6542 calculate D2E/DX2 analytically ! ! R15 R(4,5) 1.3932 calculate D2E/DX2 analytically ! ! R16 R(4,13) 2.6542 calculate D2E/DX2 analytically ! ! R17 R(4,14) 2.4685 calculate D2E/DX2 analytically ! ! R18 R(4,15) 1.0868 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) 1.0911 calculate D2E/DX2 analytically ! ! R22 R(6,7) 2.6542 calculate D2E/DX2 analytically ! ! R23 R(6,10) 1.087 calculate D2E/DX2 analytically ! ! R24 R(6,11) 1.0868 calculate D2E/DX2 analytically ! ! R25 R(6,12) 2.4685 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.4945 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.7247 calculate D2E/DX2 analytically ! ! A3 A(2,1,10) 115.8907 calculate D2E/DX2 analytically ! ! A4 A(2,1,11) 115.0541 calculate D2E/DX2 analytically ! ! A5 A(2,1,12) 118.9396 calculate D2E/DX2 analytically ! ! A6 A(7,1,10) 78.3349 calculate D2E/DX2 analytically ! ! A7 A(7,1,11) 111.6443 calculate D2E/DX2 analytically ! ! A8 A(7,1,12) 114.4268 calculate D2E/DX2 analytically ! ! A9 A(10,1,11) 41.6032 calculate D2E/DX2 analytically ! ! A10 A(10,1,12) 100.265 calculate D2E/DX2 analytically ! ! A11 A(11,1,12) 64.3856 calculate D2E/DX2 analytically ! ! A12 A(1,2,3) 122.2699 calculate D2E/DX2 analytically ! ! A13 A(1,2,5) 76.5055 calculate D2E/DX2 analytically ! ! A14 A(1,2,8) 117.1465 calculate D2E/DX2 analytically ! ! A15 A(3,2,5) 76.5055 calculate D2E/DX2 analytically ! ! A16 A(3,2,8) 117.1465 calculate D2E/DX2 analytically ! ! A17 A(5,2,8) 99.8412 calculate D2E/DX2 analytically ! ! A18 A(2,3,4) 103.4945 calculate D2E/DX2 analytically ! ! A19 A(2,3,13) 119.7248 calculate D2E/DX2 analytically ! ! A20 A(2,3,14) 118.9396 calculate D2E/DX2 analytically ! ! A21 A(2,3,15) 115.0543 calculate D2E/DX2 analytically ! ! A22 A(2,3,16) 115.8906 calculate D2E/DX2 analytically ! ! A23 A(13,3,14) 114.4268 calculate D2E/DX2 analytically ! ! A24 A(13,3,15) 111.644 calculate D2E/DX2 analytically ! ! A25 A(13,3,16) 78.3349 calculate D2E/DX2 analytically ! ! A26 A(14,3,15) 64.3856 calculate D2E/DX2 analytically ! ! A27 A(14,3,16) 100.2651 calculate D2E/DX2 analytically ! ! A28 A(15,3,16) 41.6031 calculate D2E/DX2 analytically ! ! A29 A(3,4,5) 103.4945 calculate D2E/DX2 analytically ! ! A30 A(5,4,13) 115.8907 calculate D2E/DX2 analytically ! ! A31 A(5,4,14) 115.0542 calculate D2E/DX2 analytically ! ! A32 A(5,4,15) 118.9396 calculate D2E/DX2 analytically ! ! A33 A(5,4,16) 119.7247 calculate D2E/DX2 analytically ! ! A34 A(13,4,14) 41.6032 calculate D2E/DX2 analytically ! ! A35 A(13,4,15) 100.265 calculate D2E/DX2 analytically ! ! A36 A(13,4,16) 78.3349 calculate D2E/DX2 analytically ! ! A37 A(14,4,15) 64.3856 calculate D2E/DX2 analytically ! ! A38 A(14,4,16) 111.6443 calculate D2E/DX2 analytically ! ! A39 A(15,4,16) 114.4268 calculate D2E/DX2 analytically ! ! A40 A(2,5,4) 76.5055 calculate D2E/DX2 analytically ! ! A41 A(2,5,6) 76.5055 calculate D2E/DX2 analytically ! ! A42 A(2,5,9) 99.8413 calculate D2E/DX2 analytically ! ! A43 A(4,5,6) 122.2699 calculate D2E/DX2 analytically ! ! A44 A(4,5,9) 117.1465 calculate D2E/DX2 analytically ! ! A45 A(6,5,9) 117.1466 calculate D2E/DX2 analytically ! ! A46 A(1,6,5) 103.4945 calculate D2E/DX2 analytically ! ! A47 A(5,6,7) 115.8906 calculate D2E/DX2 analytically ! ! A48 A(5,6,10) 119.7248 calculate D2E/DX2 analytically ! ! A49 A(5,6,11) 118.9396 calculate D2E/DX2 analytically ! ! A50 A(5,6,12) 115.0544 calculate D2E/DX2 analytically ! ! A51 A(7,6,10) 78.3349 calculate D2E/DX2 analytically ! ! A52 A(7,6,11) 100.2652 calculate D2E/DX2 analytically ! ! A53 A(7,6,12) 41.6031 calculate D2E/DX2 analytically ! ! A54 A(10,6,11) 114.4268 calculate D2E/DX2 analytically ! ! A55 A(10,6,12) 111.644 calculate D2E/DX2 analytically ! ! A56 A(11,6,12) 64.3856 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.1926 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,5) -0.0001 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,8) -94.2716 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) 176.6681 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,5) 112.4754 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,8) 18.204 calculate D2E/DX2 analytically ! ! D7 D(10,1,2,3) 85.618 calculate D2E/DX2 analytically ! ! D8 D(10,1,2,5) 21.4253 calculate D2E/DX2 analytically ! ! D9 D(10,1,2,8) -72.8462 calculate D2E/DX2 analytically ! ! D10 D(11,1,2,3) 39.2979 calculate D2E/DX2 analytically ! ! D11 D(11,1,2,5) -24.8948 calculate D2E/DX2 analytically ! ! D12 D(11,1,2,8) -119.1663 calculate D2E/DX2 analytically ! ! D13 D(12,1,2,3) -34.0337 calculate D2E/DX2 analytically ! ! D14 D(12,1,2,5) -98.2263 calculate D2E/DX2 analytically ! ! D15 D(12,1,2,8) 167.5022 calculate D2E/DX2 analytically ! ! D16 D(2,1,6,5) 0.0002 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,4) -64.1928 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,13) -176.6683 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,14) 34.0334 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,15) -39.2982 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,16) -85.6183 calculate D2E/DX2 analytically ! ! D22 D(5,2,3,4) -0.0001 calculate D2E/DX2 analytically ! ! D23 D(5,2,3,13) -112.4756 calculate D2E/DX2 analytically ! ! D24 D(5,2,3,14) 98.2261 calculate D2E/DX2 analytically ! ! D25 D(5,2,3,15) 24.8945 calculate D2E/DX2 analytically ! ! D26 D(5,2,3,16) -21.4256 calculate D2E/DX2 analytically ! ! D27 D(8,2,3,4) 94.2714 calculate D2E/DX2 analytically ! ! D28 D(8,2,3,13) -18.2041 calculate D2E/DX2 analytically ! ! D29 D(8,2,3,14) -167.5024 calculate D2E/DX2 analytically ! ! D30 D(8,2,3,15) 119.166 calculate D2E/DX2 analytically ! ! D31 D(8,2,3,16) 72.8459 calculate D2E/DX2 analytically ! ! D32 D(1,2,5,4) 128.4804 calculate D2E/DX2 analytically ! ! D33 D(1,2,5,6) 0.0002 calculate D2E/DX2 analytically ! ! D34 D(1,2,5,9) -115.7597 calculate D2E/DX2 analytically ! ! D35 D(3,2,5,4) 0.0002 calculate D2E/DX2 analytically ! ! D36 D(3,2,5,6) -128.4801 calculate D2E/DX2 analytically ! ! D37 D(3,2,5,9) 115.76 calculate D2E/DX2 analytically ! ! D38 D(8,2,5,4) -115.7597 calculate D2E/DX2 analytically ! ! D39 D(8,2,5,6) 115.76 calculate D2E/DX2 analytically ! ! D40 D(8,2,5,9) 0.0002 calculate D2E/DX2 analytically ! ! D41 D(2,3,4,5) 0.0002 calculate D2E/DX2 analytically ! ! D42 D(3,4,5,2) -0.0001 calculate D2E/DX2 analytically ! ! D43 D(3,4,5,6) 64.1926 calculate D2E/DX2 analytically ! ! D44 D(3,4,5,9) -94.2716 calculate D2E/DX2 analytically ! ! D45 D(13,4,5,2) 21.4253 calculate D2E/DX2 analytically ! ! D46 D(13,4,5,6) 85.618 calculate D2E/DX2 analytically ! ! D47 D(13,4,5,9) -72.8462 calculate D2E/DX2 analytically ! ! D48 D(14,4,5,2) -24.8948 calculate D2E/DX2 analytically ! ! D49 D(14,4,5,6) 39.2979 calculate D2E/DX2 analytically ! ! D50 D(14,4,5,9) -119.1663 calculate D2E/DX2 analytically ! ! D51 D(15,4,5,2) -98.2263 calculate D2E/DX2 analytically ! ! D52 D(15,4,5,6) -34.0337 calculate D2E/DX2 analytically ! ! D53 D(15,4,5,9) 167.5022 calculate D2E/DX2 analytically ! ! D54 D(16,4,5,2) 112.4755 calculate D2E/DX2 analytically ! ! D55 D(16,4,5,6) 176.6681 calculate D2E/DX2 analytically ! ! D56 D(16,4,5,9) 18.204 calculate D2E/DX2 analytically ! ! D57 D(2,5,6,1) -0.0001 calculate D2E/DX2 analytically ! ! D58 D(2,5,6,7) -21.4256 calculate D2E/DX2 analytically ! ! D59 D(2,5,6,10) -112.4756 calculate D2E/DX2 analytically ! ! D60 D(2,5,6,11) 98.2261 calculate D2E/DX2 analytically ! ! D61 D(2,5,6,12) 24.8945 calculate D2E/DX2 analytically ! ! D62 D(4,5,6,1) -64.1928 calculate D2E/DX2 analytically ! ! D63 D(4,5,6,7) -85.6183 calculate D2E/DX2 analytically ! ! D64 D(4,5,6,10) -176.6683 calculate D2E/DX2 analytically ! ! D65 D(4,5,6,11) 34.0334 calculate D2E/DX2 analytically ! ! D66 D(4,5,6,12) -39.2982 calculate D2E/DX2 analytically ! ! D67 D(9,5,6,1) 94.2714 calculate D2E/DX2 analytically ! ! D68 D(9,5,6,7) 72.8459 calculate D2E/DX2 analytically ! ! D69 D(9,5,6,10) -18.2041 calculate D2E/DX2 analytically ! ! D70 D(9,5,6,11) -167.5024 calculate D2E/DX2 analytically ! ! D71 D(9,5,6,12) 119.166 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 -1.103763 -1.219787 -0.176688 2 6 0 -1.428513 0.000443 0.412083 3 6 0 -1.103006 1.220472 -0.176688 4 6 0 1.103762 1.219790 -0.176625 5 6 0 1.428481 -0.000442 0.412160 6 6 0 1.103005 -1.220469 -0.176632 7 1 0 -1.329195 -2.146637 0.344514 8 1 0 -1.615035 0.000501 1.487146 9 1 0 1.614946 -0.000503 1.487233 10 1 0 1.327836 -2.147461 0.344577 11 1 0 1.112618 -1.300531 -1.260479 12 1 0 -1.113371 -1.299848 -1.260535 13 1 0 -1.327865 2.147463 0.344513 14 1 0 -1.112560 1.300538 -1.260535 15 1 0 1.113428 1.299853 -1.260472 16 1 0 1.329167 2.146639 0.344591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393225 0.000000 3 C 2.440260 1.393225 0.000000 4 C 3.290092 2.871550 2.206769 0.000000 5 C 2.871551 2.856994 2.871550 1.393225 0.000000 6 C 2.206769 2.871550 3.290089 2.440260 1.393225 7 H 1.086979 2.150439 3.414710 4.186132 3.495069 8 H 2.125758 1.091124 2.125758 3.412720 3.227783 9 H 3.412721 3.227784 3.412723 2.125758 1.091123 10 H 2.654237 3.495070 4.186131 3.414710 2.150439 11 H 2.468495 3.308677 3.526904 2.743508 2.141897 12 H 1.086843 2.141897 2.743510 3.526913 3.308682 13 H 3.414710 2.150439 1.086979 2.654237 3.495070 14 H 2.743509 2.141897 1.086843 2.468495 3.308678 15 H 3.526913 3.308681 2.468495 1.086843 2.141897 16 H 4.186133 3.495069 2.654238 1.086979 2.150439 6 7 8 9 10 6 C 0.000000 7 H 2.654238 0.000000 8 H 3.412722 2.448983 0.000000 9 H 2.125758 3.818333 3.229981 0.000000 10 H 1.086979 2.657032 3.818337 2.448984 0.000000 11 H 1.086843 3.042097 4.084387 3.080962 1.827517 12 H 2.468496 1.827516 3.080962 4.084389 3.042092 13 H 4.186131 4.294100 2.448983 3.818337 5.049665 14 H 3.526905 3.808692 3.080962 4.084388 4.518918 15 H 2.743509 4.518926 4.084389 3.080962 3.808692 16 H 3.414710 5.049664 3.818333 2.448983 4.294100 11 12 13 14 15 11 H 0.000000 12 H 2.225988 0.000000 13 H 4.518917 3.808693 0.000000 14 H 3.423007 2.600386 1.827517 0.000000 15 H 2.600384 3.423022 3.042093 2.225989 0.000000 16 H 3.808691 4.518926 2.657032 3.042096 1.827516 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.103386 1.220125 0.177040 2 6 0 -1.428508 -0.000006 -0.411731 3 6 0 -1.103373 -1.220135 0.177040 4 6 0 1.103395 -1.220126 0.176978 5 6 0 1.428486 0.000008 -0.411808 6 6 0 1.103383 1.220134 0.176985 7 1 0 -1.328535 2.147044 -0.344162 8 1 0 -1.615030 -0.000007 -1.486793 9 1 0 1.614951 0.000012 -1.486880 10 1 0 1.328496 2.147057 -0.344225 11 1 0 1.113019 1.300193 1.260832 12 1 0 -1.112969 1.300189 1.260888 13 1 0 -1.328515 -2.147056 -0.344160 14 1 0 -1.112952 -1.300197 1.260888 15 1 0 1.113037 -1.300192 1.260824 16 1 0 1.328517 -2.147043 -0.344239 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4422365 3.5668351 2.2802269 Standard basis: 6-31G(d) (6D, 7F) There are 110 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 225.1435180065 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the checkpoint file: C:\G09W\Scratch\Gau-3188.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=19758019. SCF Done: E(RB3LYP) = -234.543093073 A.U. after 1 cycles Convg = 0.9373D-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=19463113. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.11D+02 8.40D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.35D+01 7.97D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.14D-01 7.94D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.18D-04 2.92D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 7.76D-08 6.28D-05. 22 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 4.11D-11 1.78D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 2.08D-14 4.17D-08. Inverted reduced A of dimension 265 with in-core refinement. Isotropic polarizability for W= 0.000000 69.67 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 -10.18442 -10.18442 -10.17265 Alpha occ. eigenvalues -- -10.17262 -0.79548 -0.75758 -0.68438 -0.63889 Alpha occ. eigenvalues -- -0.56259 -0.52546 -0.47615 -0.44914 -0.43519 Alpha occ. eigenvalues -- -0.39885 -0.37907 -0.36755 -0.35435 -0.34036 Alpha occ. eigenvalues -- -0.33399 -0.22863 -0.21277 Alpha virt. eigenvalues -- 0.00178 0.00838 0.09662 0.11580 0.12929 Alpha virt. eigenvalues -- 0.13494 0.14031 0.17729 0.18743 0.19106 Alpha virt. eigenvalues -- 0.19579 0.23225 0.23468 0.26876 0.32844 Alpha virt. eigenvalues -- 0.36268 0.40852 0.48513 0.49956 0.54637 Alpha virt. eigenvalues -- 0.55114 0.55847 0.58264 0.60938 0.62011 Alpha virt. eigenvalues -- 0.64531 0.64807 0.67153 0.70483 0.72808 Alpha virt. eigenvalues -- 0.78202 0.79566 0.83968 0.85407 0.87104 Alpha virt. eigenvalues -- 0.87697 0.88169 0.89975 0.91140 0.92632 Alpha virt. eigenvalues -- 0.94170 0.95473 0.98042 1.01387 1.09298 Alpha virt. eigenvalues -- 1.13655 1.21504 1.21868 1.27792 1.42534 Alpha virt. eigenvalues -- 1.52998 1.53104 1.53246 1.60697 1.64511 Alpha virt. eigenvalues -- 1.73586 1.78198 1.81251 1.86670 1.89388 Alpha virt. eigenvalues -- 1.96340 2.01947 2.05460 2.05803 2.06401 Alpha virt. eigenvalues -- 2.07094 2.13695 2.17973 2.25903 2.25987 Alpha virt. eigenvalues -- 2.30129 2.31340 2.35460 2.50916 2.51910 Alpha virt. eigenvalues -- 2.56669 2.58139 2.76024 2.81149 2.85096 Alpha virt. eigenvalues -- 2.89335 4.11765 4.27093 4.29064 4.38717 Alpha virt. eigenvalues -- 4.42738 4.53558 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092599 0.566547 -0.042818 -0.021188 -0.023306 0.107703 2 C 0.566547 4.723757 0.566547 -0.023306 -0.041556 -0.023306 3 C -0.042818 0.566547 5.092601 0.107703 -0.023306 -0.021188 4 C -0.021188 -0.023306 0.107703 5.092601 0.566547 -0.042818 5 C -0.023306 -0.041556 -0.023306 0.566547 4.723757 0.566547 6 C 0.107703 -0.023306 -0.021188 -0.042818 0.566547 5.092599 7 H 0.364836 -0.025870 0.005212 0.000207 0.000374 -0.007181 8 H -0.054237 0.377111 -0.054237 0.000339 -0.001128 0.000339 9 H 0.000339 -0.001128 0.000339 -0.054237 0.377111 -0.054237 10 H -0.007181 0.000374 0.000207 0.005212 -0.025870 0.364836 11 H -0.013106 -0.001341 0.001182 -0.008937 -0.035404 0.370465 12 H 0.370465 -0.035404 -0.008937 0.001182 -0.001341 -0.013106 13 H 0.005212 -0.025870 0.364836 -0.007181 0.000374 0.000207 14 H -0.008937 -0.035404 0.370465 -0.013106 -0.001341 0.001182 15 H 0.001182 -0.001341 -0.013106 0.370465 -0.035404 -0.008937 16 H 0.000207 0.000374 -0.007181 0.364836 -0.025870 0.005212 7 8 9 10 11 12 1 C 0.364836 -0.054237 0.000339 -0.007181 -0.013106 0.370465 2 C -0.025870 0.377111 -0.001128 0.000374 -0.001341 -0.035404 3 C 0.005212 -0.054237 0.000339 0.000207 0.001182 -0.008937 4 C 0.000207 0.000339 -0.054237 0.005212 -0.008937 0.001182 5 C 0.000374 -0.001128 0.377111 -0.025870 -0.035404 -0.001341 6 C -0.007181 0.000339 -0.054237 0.364836 0.370465 -0.013106 7 H 0.567530 -0.007039 0.000054 -0.001471 0.000861 -0.041538 8 H -0.007039 0.617636 -0.000315 0.000054 -0.000051 0.005751 9 H 0.000054 -0.000315 0.617636 -0.007039 0.005751 -0.000051 10 H -0.001471 0.000054 -0.007039 0.567530 -0.041538 0.000861 11 H 0.000861 -0.000051 0.005751 -0.041538 0.575629 -0.003858 12 H -0.041538 0.005751 -0.000051 0.000861 -0.003858 0.575628 13 H -0.000208 -0.007039 0.000054 -0.000002 -0.000008 -0.000054 14 H -0.000054 0.005751 -0.000051 -0.000008 -0.000174 0.005001 15 H -0.000008 -0.000051 0.005751 -0.000054 0.005001 -0.000174 16 H -0.000002 0.000054 -0.007039 -0.000208 -0.000054 -0.000008 13 14 15 16 1 C 0.005212 -0.008937 0.001182 0.000207 2 C -0.025870 -0.035404 -0.001341 0.000374 3 C 0.364836 0.370465 -0.013106 -0.007181 4 C -0.007181 -0.013106 0.370465 0.364836 5 C 0.000374 -0.001341 -0.035404 -0.025870 6 C 0.000207 0.001182 -0.008937 0.005212 7 H -0.000208 -0.000054 -0.000008 -0.000002 8 H -0.007039 0.005751 -0.000051 0.000054 9 H 0.000054 -0.000051 0.005751 -0.007039 10 H -0.000002 -0.000008 -0.000054 -0.000208 11 H -0.000008 -0.000174 0.005001 -0.000054 12 H -0.000054 0.005001 -0.000174 -0.000008 13 H 0.567530 -0.041538 0.000861 -0.001471 14 H -0.041538 0.575628 -0.003858 0.000861 15 H 0.000861 -0.003858 0.575628 -0.041538 16 H -0.001471 0.000861 -0.041538 0.567530 Mulliken atomic charges: 1 1 C -0.338317 2 C -0.020186 3 C -0.338318 4 C -0.338318 5 C -0.020185 6 C -0.338316 7 H 0.144296 8 H 0.117062 9 H 0.117062 10 H 0.144296 11 H 0.145582 12 H 0.145583 13 H 0.144296 14 H 0.145583 15 H 0.145583 16 H 0.144296 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048438 2 C 0.096877 3 C -0.048439 4 C -0.048439 5 C 0.096877 6 C -0.048438 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.081436 2 C -0.122061 3 C 0.081434 4 C 0.081434 5 C -0.122061 6 C 0.081436 7 H -0.008569 8 H 0.004154 9 H 0.004154 10 H -0.008569 11 H -0.013913 12 H -0.013913 13 H -0.008568 14 H -0.013912 15 H -0.013912 16 H -0.008569 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.058954 2 C -0.117907 3 C 0.058953 4 C 0.058953 5 C -0.117907 6 C 0.058954 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): = 605.5564 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0613 Tot= 0.0613 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4837 YY= -35.5688 ZZ= -35.6114 XY= 0.0000 XZ= 0.0002 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5957 YY= 2.3192 ZZ= 2.2766 XY= 0.0000 XZ= 0.0002 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0002 YYY= 0.0000 ZZZ= 1.2142 XYY= 0.0000 XXY= 0.0000 XXZ= -2.5302 XZZ= 0.0002 YZZ= 0.0000 YYZ= -1.5456 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -436.1646 YYYY= -319.1200 ZZZZ= -94.8285 XXXY= -0.0002 XXXZ= 0.0053 YYYX= 0.0000 YYYZ= -0.0002 ZZZX= 0.0038 ZZZY= -0.0002 XXYY= -119.4797 XXZZ= -79.0193 YYZZ= -70.2654 XXYZ= -0.0001 YYXZ= 0.0013 ZZXY= 0.0000 N-N= 2.251435180065D+02 E-N=-9.924345112205D+02 KE= 2.321694798534D+02 Exact polarizability: 72.806 0.000 80.965 0.000 0.000 55.244 Approx polarizability: 124.895 0.000 140.159 -0.001 0.000 81.665 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -530.3056 -9.1366 -0.0001 0.0003 0.0009 15.4060 Low frequencies --- 17.5955 135.5628 261.6545 ****** 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 -- -530.3056 135.5067 261.6545 Red. masses -- 9.1571 2.2437 6.7694 Frc consts -- 1.5173 0.0243 0.2731 IR Inten -- 0.3358 0.0000 0.2873 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 0.03 0.01 0.01 -0.04 0.16 0.35 -0.01 -0.01 2 6 0.00 -0.06 0.00 0.00 0.04 0.00 0.14 0.00 0.03 3 6 -0.43 0.03 -0.01 -0.01 -0.04 -0.16 0.35 0.01 -0.01 4 6 0.43 0.03 -0.01 -0.01 0.04 0.16 -0.35 0.01 -0.01 5 6 0.00 -0.06 0.00 0.00 -0.04 0.00 -0.14 0.00 0.03 6 6 -0.43 0.03 0.01 0.01 0.04 -0.16 -0.35 -0.01 -0.01 7 1 0.20 -0.01 0.02 -0.04 0.04 0.33 0.28 -0.02 -0.01 8 1 0.00 -0.02 0.00 0.00 0.19 0.00 0.20 0.00 0.01 9 1 0.00 -0.02 0.00 0.00 -0.19 0.00 -0.20 0.00 0.01 10 1 -0.20 -0.01 0.02 -0.04 -0.04 -0.33 -0.28 -0.02 -0.01 11 1 0.15 0.03 0.02 0.11 0.22 -0.17 -0.14 0.02 -0.01 12 1 -0.15 0.03 0.02 0.11 -0.22 0.17 0.14 0.02 -0.01 13 1 -0.20 -0.01 -0.02 0.04 0.04 -0.33 0.28 0.02 -0.01 14 1 0.15 0.03 -0.02 -0.11 -0.22 -0.17 0.14 -0.02 -0.01 15 1 -0.15 0.03 -0.02 -0.11 0.22 0.17 -0.14 -0.02 -0.01 16 1 0.20 -0.01 -0.02 0.04 -0.04 0.33 -0.28 0.02 -0.01 4 5 6 A A A Frequencies -- 339.2772 384.8370 401.5694 Red. masses -- 4.4912 2.0933 1.7249 Frc consts -- 0.3046 0.1827 0.1639 IR Inten -- 0.0000 6.2763 2.0058 Atom AN X Y Z X Y Z X Y Z 1 6 -0.21 0.16 0.05 -0.07 0.00 0.09 -0.01 0.09 -0.03 2 6 0.00 0.13 0.00 0.15 0.00 -0.01 0.03 0.00 0.12 3 6 0.21 0.16 -0.05 -0.07 0.00 0.09 -0.01 -0.09 -0.03 4 6 0.21 -0.16 0.05 -0.07 0.00 -0.09 -0.01 0.09 0.03 5 6 0.00 -0.13 0.00 0.15 0.00 0.01 0.03 0.00 -0.12 6 6 -0.21 -0.16 -0.05 -0.07 0.00 -0.09 -0.01 -0.09 0.03 7 1 -0.24 0.15 0.04 -0.02 0.00 0.08 0.02 -0.04 -0.28 8 1 0.00 0.17 0.00 0.53 0.00 -0.08 0.11 0.00 0.10 9 1 0.00 -0.17 0.00 0.53 0.00 0.08 0.11 0.00 -0.10 10 1 -0.24 -0.15 -0.04 -0.02 0.00 -0.08 0.02 0.04 0.28 11 1 -0.21 -0.16 -0.05 -0.25 0.05 -0.09 -0.08 -0.37 0.05 12 1 -0.21 0.16 0.05 -0.25 -0.05 0.09 -0.08 0.37 -0.05 13 1 0.24 0.15 -0.04 -0.02 0.00 0.08 0.02 0.04 -0.28 14 1 0.21 0.16 -0.05 -0.25 0.05 0.09 -0.08 -0.37 -0.05 15 1 0.21 -0.16 0.05 -0.25 -0.05 -0.09 -0.08 0.37 0.05 16 1 0.24 -0.15 0.04 -0.02 0.00 -0.08 0.02 -0.04 0.28 7 8 9 A A A Frequencies -- 403.9161 437.0877 747.3929 Red. masses -- 2.0926 1.8399 1.4067 Frc consts -- 0.2011 0.2071 0.4630 IR Inten -- 0.1508 0.0654 0.0135 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 0.05 -0.03 0.09 -0.02 0.00 0.03 -0.01 2 6 0.16 0.00 -0.12 0.11 0.00 0.08 0.13 0.00 0.00 3 6 -0.04 0.04 0.05 -0.03 -0.09 -0.02 0.00 -0.03 -0.01 4 6 0.04 0.04 0.05 0.03 -0.09 -0.02 0.00 -0.03 -0.01 5 6 -0.16 0.00 -0.12 -0.11 0.00 0.08 -0.13 0.00 0.00 6 6 0.04 -0.04 0.05 0.03 0.09 -0.02 0.00 0.03 -0.01 7 1 0.07 0.02 0.12 0.01 -0.03 -0.25 -0.38 0.02 0.13 8 1 0.49 0.00 -0.17 0.30 0.00 0.05 -0.23 0.00 0.06 9 1 -0.49 0.00 -0.17 -0.30 0.00 0.05 0.23 0.00 0.06 10 1 -0.07 0.02 0.12 -0.01 -0.03 -0.25 0.38 0.02 0.13 11 1 0.17 -0.19 0.06 0.11 0.32 -0.04 -0.22 -0.08 -0.01 12 1 -0.17 -0.19 0.06 -0.11 0.32 -0.04 0.22 -0.08 -0.01 13 1 0.07 -0.02 0.12 0.01 0.03 -0.25 -0.38 -0.02 0.13 14 1 -0.17 0.19 0.06 -0.11 -0.32 -0.04 0.22 0.08 -0.01 15 1 0.17 0.19 0.06 0.11 -0.32 -0.04 -0.22 0.08 -0.01 16 1 -0.07 -0.02 0.12 -0.01 0.03 -0.25 0.38 -0.02 0.13 10 11 12 A A A Frequencies -- 769.3582 783.0992 831.6129 Red. masses -- 1.4513 1.1065 1.0965 Frc consts -- 0.5061 0.3998 0.4468 IR Inten -- 39.6619 1.7001 23.3343 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 -0.02 -0.02 -0.01 0.04 0.00 0.03 0.02 2 6 0.13 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.05 0.00 3 6 -0.03 -0.03 -0.02 0.02 -0.01 -0.04 0.00 0.03 -0.02 4 6 -0.03 0.03 0.02 -0.02 -0.01 -0.04 0.00 0.03 -0.02 5 6 0.13 0.00 0.01 0.00 -0.01 0.00 0.00 -0.05 0.00 6 6 -0.03 -0.03 0.02 0.02 -0.01 0.04 0.00 0.03 0.02 7 1 -0.39 -0.01 0.06 0.28 -0.07 -0.19 -0.38 -0.06 0.02 8 1 -0.35 0.00 0.08 0.00 0.05 0.00 0.00 -0.07 0.00 9 1 -0.35 0.00 -0.08 0.00 0.05 0.00 0.00 -0.07 0.00 10 1 -0.39 0.01 -0.06 -0.28 -0.07 -0.19 0.38 -0.06 0.02 11 1 0.14 0.03 0.02 0.30 0.19 0.03 0.30 0.05 0.02 12 1 0.14 -0.03 -0.02 -0.30 0.19 0.03 -0.30 0.05 0.02 13 1 -0.39 0.01 0.06 -0.28 -0.07 0.19 0.38 -0.06 -0.02 14 1 0.14 0.03 -0.02 0.30 0.19 -0.03 0.30 0.05 -0.02 15 1 0.14 -0.03 0.02 -0.30 0.19 -0.03 -0.30 0.05 -0.02 16 1 -0.39 -0.01 -0.06 0.28 -0.07 0.19 -0.38 -0.06 -0.02 13 14 15 A A A Frequencies -- 864.8258 960.6285 981.8337 Red. masses -- 1.1887 1.0637 1.2356 Frc consts -- 0.5238 0.5783 0.7018 IR Inten -- 0.0000 0.0000 2.4284 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.06 0.01 -0.01 0.03 -0.04 -0.02 0.01 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.08 0.00 -0.01 3 6 0.00 -0.02 -0.06 -0.01 -0.01 -0.03 -0.04 0.02 0.01 4 6 0.00 0.02 0.06 -0.01 0.01 0.03 0.04 0.02 0.01 5 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.08 0.00 -0.01 6 6 0.00 0.02 -0.06 0.01 0.01 -0.03 0.04 -0.02 0.01 7 1 0.30 -0.08 -0.17 -0.20 -0.17 -0.16 0.35 0.02 -0.07 8 1 0.00 0.11 0.00 0.00 0.22 0.00 -0.27 0.00 0.06 9 1 0.00 -0.11 0.00 0.00 -0.22 0.00 0.27 0.00 0.06 10 1 0.30 0.08 0.17 -0.20 0.17 0.16 -0.35 0.02 -0.07 11 1 -0.29 -0.16 -0.04 0.22 -0.28 -0.01 -0.28 0.02 0.00 12 1 -0.29 0.16 0.04 0.22 0.28 0.01 0.28 0.02 0.00 13 1 -0.30 -0.08 0.17 0.20 -0.17 0.16 0.35 -0.02 -0.07 14 1 0.29 0.16 -0.04 -0.22 0.28 -0.01 0.28 -0.02 0.00 15 1 0.29 -0.16 0.04 -0.22 -0.28 0.01 -0.28 -0.02 0.00 16 1 -0.30 0.08 -0.17 0.20 0.17 -0.16 -0.35 -0.02 -0.07 16 17 18 A A A Frequencies -- 989.3481 1012.9890 1020.0876 Red. masses -- 1.0831 1.3884 1.2414 Frc consts -- 0.6246 0.8394 0.7611 IR Inten -- 0.0930 0.2444 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.03 0.07 -0.04 -0.01 -0.07 -0.01 0.00 2 6 0.00 0.00 0.00 -0.05 0.00 0.04 0.00 -0.01 0.00 3 6 -0.01 -0.02 -0.03 0.07 0.04 -0.01 0.07 -0.01 0.00 4 6 0.01 -0.02 -0.03 0.07 -0.04 0.01 0.07 0.01 0.00 5 6 0.00 0.00 0.00 -0.05 0.00 -0.04 0.00 0.01 0.00 6 6 -0.01 -0.02 0.03 0.07 0.04 0.01 -0.07 0.01 0.00 7 1 -0.16 -0.17 -0.16 -0.37 -0.15 -0.03 0.33 0.07 -0.03 8 1 0.00 0.27 0.00 0.20 0.00 -0.01 0.00 -0.01 0.00 9 1 0.00 0.27 0.00 0.20 0.00 0.01 0.00 0.01 0.00 10 1 0.16 -0.17 -0.16 -0.37 0.15 0.03 0.33 -0.07 0.03 11 1 -0.24 0.27 0.01 -0.25 0.01 0.01 0.36 -0.01 0.01 12 1 0.24 0.27 0.01 -0.25 -0.01 -0.01 0.36 0.01 -0.01 13 1 0.16 -0.17 0.16 -0.37 0.15 -0.03 -0.33 0.07 0.03 14 1 -0.24 0.27 -0.01 -0.25 0.01 -0.01 -0.36 0.01 0.01 15 1 0.24 0.27 -0.01 -0.25 -0.01 0.01 -0.36 -0.01 -0.01 16 1 -0.16 -0.17 0.16 -0.37 -0.15 0.03 -0.33 -0.07 -0.03 19 20 21 A A A Frequencies -- 1037.3877 1040.7228 1080.0085 Red. masses -- 1.4362 1.4132 1.3462 Frc consts -- 0.9106 0.9018 0.9252 IR Inten -- 0.1738 42.6527 0.0340 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.09 -0.02 0.01 0.08 -0.03 -0.01 -0.08 -0.01 2 6 -0.05 0.00 0.00 -0.06 0.00 0.01 -0.03 0.00 0.05 3 6 -0.01 -0.09 -0.02 0.01 -0.08 -0.03 -0.01 0.08 -0.01 4 6 0.01 -0.09 -0.02 0.01 0.08 0.03 0.01 0.08 -0.01 5 6 0.05 0.00 0.00 -0.06 0.00 -0.01 0.03 0.00 0.05 6 6 0.01 0.09 -0.02 0.01 -0.08 0.03 0.01 -0.08 -0.01 7 1 0.11 0.25 0.21 -0.13 0.18 0.20 -0.13 -0.16 -0.10 8 1 0.34 0.00 -0.07 0.45 0.00 -0.09 0.42 0.00 -0.03 9 1 -0.34 0.00 -0.07 0.45 0.00 0.09 -0.43 0.00 -0.03 10 1 -0.11 0.25 0.21 -0.13 -0.18 -0.20 0.13 -0.16 -0.10 11 1 -0.24 -0.08 0.00 0.20 0.07 0.01 -0.31 0.03 -0.03 12 1 0.24 -0.08 0.00 0.20 -0.07 -0.01 0.31 0.03 -0.03 13 1 0.11 -0.25 0.21 -0.13 -0.18 0.20 -0.13 0.16 -0.10 14 1 0.24 0.08 0.00 0.20 0.07 -0.01 0.31 -0.03 -0.03 15 1 -0.24 0.08 0.00 0.20 -0.07 0.01 -0.31 -0.03 -0.03 16 1 -0.11 -0.25 0.21 -0.13 0.18 -0.20 0.13 0.16 -0.10 22 23 24 A A A Frequencies -- 1081.2581 1284.8339 1286.6946 Red. masses -- 1.3315 1.3792 2.1734 Frc consts -- 0.9172 1.3414 2.1200 IR Inten -- 7.2169 0.8658 0.2280 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.08 0.00 0.01 -0.04 -0.05 -0.03 -0.04 -0.09 2 6 0.00 0.00 -0.01 0.00 0.09 0.00 0.05 0.00 0.17 3 6 0.04 -0.08 0.00 -0.01 -0.04 0.05 -0.03 0.04 -0.09 4 6 0.04 0.08 0.00 0.01 -0.04 0.05 -0.03 -0.04 0.09 5 6 0.00 0.00 0.01 0.00 0.09 0.00 0.05 0.00 -0.17 6 6 0.04 -0.08 0.00 -0.01 -0.04 -0.05 -0.03 0.04 0.09 7 1 0.06 0.18 0.16 -0.06 -0.07 -0.06 0.12 0.02 -0.02 8 1 -0.28 0.00 0.03 0.00 0.56 0.00 0.06 0.00 0.18 9 1 -0.28 0.00 -0.03 0.00 0.56 0.00 0.06 0.00 -0.18 10 1 0.06 -0.18 -0.16 0.06 -0.07 -0.06 0.12 -0.02 0.02 11 1 -0.37 0.09 -0.02 0.18 -0.21 -0.04 -0.04 0.43 0.07 12 1 -0.37 -0.09 0.02 -0.18 -0.21 -0.04 -0.04 -0.43 -0.07 13 1 0.06 -0.18 0.16 0.06 -0.07 0.06 0.12 -0.02 -0.02 14 1 -0.37 0.09 0.02 0.18 -0.21 0.04 -0.04 0.43 -0.07 15 1 -0.37 -0.09 -0.02 -0.18 -0.21 0.04 -0.04 -0.43 0.07 16 1 0.06 0.18 -0.16 -0.06 -0.07 0.06 0.12 0.02 0.02 25 26 27 A A A Frequencies -- 1293.9532 1305.2474 1447.7039 Red. masses -- 2.0197 1.2586 1.3209 Frc consts -- 1.9924 1.2633 1.6311 IR Inten -- 0.5672 0.0000 4.0025 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.09 -0.02 -0.04 -0.05 0.01 -0.01 0.03 2 6 0.04 0.00 0.17 0.00 0.05 0.00 0.00 0.11 0.00 3 6 -0.02 0.02 -0.09 0.02 -0.04 0.05 -0.01 -0.01 -0.03 4 6 0.02 0.02 -0.09 0.02 0.04 -0.05 0.01 -0.01 -0.03 5 6 -0.04 0.00 0.17 0.00 -0.05 0.00 0.00 0.11 0.00 6 6 0.02 -0.02 -0.09 -0.02 0.04 0.05 -0.01 -0.01 0.03 7 1 0.09 0.04 0.01 0.01 -0.03 -0.05 -0.06 -0.20 -0.27 8 1 0.03 0.00 0.17 0.00 0.63 0.00 0.00 -0.41 0.00 9 1 -0.03 0.00 0.17 0.00 -0.63 0.00 0.00 -0.41 0.00 10 1 -0.09 0.04 0.01 0.01 0.03 0.05 0.06 -0.20 -0.27 11 1 0.16 -0.41 -0.06 -0.04 0.19 0.05 -0.02 -0.20 0.03 12 1 -0.16 -0.41 -0.06 -0.04 -0.19 -0.05 0.02 -0.20 0.03 13 1 0.09 -0.04 0.01 -0.01 -0.03 0.05 0.06 -0.20 0.27 14 1 -0.16 0.41 -0.06 0.04 -0.19 0.05 -0.02 -0.20 -0.03 15 1 0.16 0.41 -0.06 0.04 0.19 -0.05 0.02 -0.20 -0.03 16 1 -0.09 -0.04 0.01 -0.01 0.03 -0.05 -0.06 -0.20 0.27 28 29 30 A A A Frequencies -- 1460.1240 1542.4865 1556.7085 Red. masses -- 1.1880 1.3407 1.2924 Frc consts -- 1.4923 1.8794 1.8453 IR Inten -- 0.0000 0.3407 5.4709 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.02 0.01 0.07 0.04 -0.01 -0.06 -0.04 2 6 0.00 0.08 0.00 -0.02 0.00 -0.04 0.02 0.00 0.03 3 6 0.01 0.01 -0.02 0.01 -0.07 0.04 -0.01 0.06 -0.04 4 6 0.01 -0.01 0.02 0.01 0.07 -0.04 0.01 0.06 -0.04 5 6 0.00 -0.08 0.00 -0.02 0.00 0.04 -0.02 0.00 0.03 6 6 -0.01 -0.01 -0.02 0.01 -0.07 -0.04 0.01 -0.06 -0.04 7 1 -0.03 -0.19 -0.31 -0.03 -0.16 -0.34 0.02 0.16 0.33 8 1 0.00 -0.24 0.00 0.00 0.00 -0.05 0.00 0.00 0.04 9 1 0.00 0.24 0.00 0.00 0.00 0.05 0.00 0.00 0.04 10 1 -0.03 0.19 0.31 -0.03 0.16 0.34 -0.02 0.16 0.33 11 1 0.05 0.28 -0.03 0.05 0.31 -0.07 0.07 0.31 -0.06 12 1 0.05 -0.28 0.03 0.05 -0.31 0.07 -0.07 0.31 -0.06 13 1 0.03 -0.19 0.31 -0.03 0.16 -0.34 0.02 -0.16 0.33 14 1 -0.05 -0.28 -0.03 0.05 0.31 0.07 -0.07 -0.31 -0.06 15 1 -0.05 0.28 0.03 0.05 -0.31 -0.07 0.07 -0.31 -0.06 16 1 0.03 0.20 -0.31 -0.03 -0.16 0.34 -0.02 -0.16 0.33 31 32 33 A A A Frequencies -- 1575.2101 1639.2812 3135.0939 Red. masses -- 1.8795 3.4711 1.0843 Frc consts -- 2.7477 5.4958 6.2793 IR Inten -- 0.2023 0.0000 8.5596 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.09 -0.03 0.02 0.14 0.04 0.00 0.01 0.00 2 6 0.00 0.14 0.00 0.00 -0.26 0.00 0.01 0.00 0.06 3 6 -0.01 -0.09 0.03 -0.02 0.14 -0.04 0.00 -0.01 0.00 4 6 0.01 -0.09 0.03 -0.02 -0.14 0.04 0.00 0.01 0.00 5 6 0.00 0.14 0.00 0.00 0.26 0.00 0.01 0.00 -0.06 6 6 -0.01 -0.09 -0.03 0.02 -0.14 -0.04 0.00 -0.01 0.00 7 1 -0.05 0.05 0.26 0.01 0.01 -0.20 0.02 -0.10 0.06 8 1 0.00 -0.27 0.00 0.00 0.35 0.00 -0.12 0.00 -0.67 9 1 0.00 -0.27 0.00 0.00 -0.35 0.00 -0.12 0.00 0.67 10 1 0.05 0.05 0.26 0.01 -0.01 0.20 0.02 0.10 -0.06 11 1 0.09 0.33 -0.06 0.02 0.29 -0.09 0.00 0.00 0.03 12 1 -0.09 0.33 -0.06 0.02 -0.29 0.09 0.00 0.00 -0.03 13 1 0.05 0.05 -0.26 -0.01 0.01 0.20 0.02 0.10 0.06 14 1 0.09 0.33 0.06 -0.02 -0.29 -0.09 0.00 0.00 -0.03 15 1 -0.09 0.33 0.06 -0.02 0.29 0.09 0.00 0.00 0.03 16 1 -0.05 0.05 -0.26 -0.01 -0.01 -0.20 0.02 -0.10 -0.06 34 35 36 A A A Frequencies -- 3138.2987 3147.8861 3151.8627 Red. masses -- 1.0856 1.0582 1.0615 Frc consts -- 6.2994 6.1784 6.2132 IR Inten -- 33.3427 0.0000 10.7388 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.03 0.02 0.00 -0.03 -0.02 2 6 -0.01 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.01 3 6 0.00 0.01 0.00 0.00 0.03 -0.02 0.00 0.03 -0.02 4 6 0.00 0.01 0.00 0.00 -0.03 0.02 0.00 -0.03 0.02 5 6 0.01 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 -0.01 6 6 0.00 -0.01 0.00 0.00 -0.03 -0.02 0.00 0.03 0.02 7 1 -0.02 0.09 -0.05 0.06 -0.26 0.16 -0.06 0.25 -0.15 8 1 0.12 0.00 0.68 0.00 0.00 0.00 -0.02 0.00 -0.12 9 1 -0.12 0.00 0.68 0.00 0.00 0.00 -0.02 0.00 0.12 10 1 0.02 0.09 -0.05 0.06 0.26 -0.16 -0.06 -0.25 0.15 11 1 0.00 0.00 0.01 0.00 0.02 0.39 0.01 -0.02 -0.39 12 1 0.00 0.00 0.01 0.00 -0.02 -0.39 0.01 0.02 0.39 13 1 -0.02 -0.09 -0.05 -0.06 -0.26 -0.16 -0.06 -0.25 -0.15 14 1 0.00 0.00 0.01 0.00 -0.02 0.39 0.01 -0.02 0.39 15 1 0.00 0.00 0.01 0.00 0.02 -0.39 0.01 0.02 -0.39 16 1 0.02 -0.09 -0.05 -0.06 0.26 0.16 -0.06 0.25 0.15 37 38 39 A A A Frequencies -- 3157.3559 3162.9878 3226.2213 Red. masses -- 1.0553 1.0596 1.1166 Frc consts -- 6.1980 6.2459 6.8473 IR Inten -- 31.5441 5.2486 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.02 0.00 0.03 0.02 0.01 -0.03 0.04 2 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 3 6 -0.01 -0.03 0.02 0.00 -0.03 0.02 -0.01 -0.03 -0.04 4 6 0.01 -0.03 0.02 0.00 -0.03 0.02 -0.01 0.03 0.04 5 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 6 6 -0.01 -0.03 -0.02 0.00 0.03 0.02 0.01 0.03 -0.04 7 1 -0.07 0.29 -0.17 0.06 -0.28 0.17 -0.08 0.33 -0.19 8 1 0.00 0.00 0.00 0.02 0.00 0.10 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.02 0.00 0.10 0.00 0.00 0.00 10 1 0.07 0.29 -0.17 -0.06 -0.28 0.17 -0.08 -0.33 0.19 11 1 0.00 0.02 0.37 0.01 -0.02 -0.36 0.00 0.03 0.31 12 1 0.00 0.02 0.37 -0.01 -0.02 -0.36 0.00 -0.03 -0.31 13 1 0.07 0.29 0.17 0.06 0.28 0.17 0.08 0.33 0.19 14 1 0.00 0.02 -0.37 -0.01 0.02 -0.36 0.00 -0.03 0.31 15 1 0.00 0.02 -0.37 0.01 0.02 -0.36 0.00 0.03 -0.31 16 1 -0.07 0.29 0.17 -0.06 0.28 0.17 0.08 -0.33 -0.19 40 41 42 A A A Frequencies -- 3227.3166 3237.5312 3241.3062 Red. masses -- 1.1156 1.1148 1.1143 Frc consts -- 6.8461 6.8847 6.8976 IR Inten -- 1.2069 14.5847 48.4553 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.04 -0.01 0.02 -0.04 0.01 -0.02 0.04 2 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 3 6 -0.01 -0.03 -0.04 0.01 0.02 0.04 0.01 0.02 0.04 4 6 -0.01 0.03 0.04 -0.01 0.02 0.04 -0.01 0.02 0.04 5 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 6 6 -0.01 -0.03 0.04 0.01 0.02 -0.04 -0.01 -0.02 0.04 7 1 0.07 -0.33 0.18 0.07 -0.31 0.17 -0.07 0.30 -0.17 8 1 0.02 0.00 0.11 0.00 0.00 0.00 -0.02 0.00 -0.10 9 1 0.02 0.00 -0.11 0.00 0.00 0.00 0.02 0.00 -0.10 10 1 0.07 0.33 -0.18 -0.07 -0.31 0.17 0.07 0.30 -0.17 11 1 0.00 -0.03 -0.31 0.00 0.03 0.34 0.00 -0.03 -0.34 12 1 0.00 0.03 0.31 0.00 0.03 0.34 0.00 -0.03 -0.34 13 1 0.07 0.33 0.18 -0.07 -0.31 -0.17 -0.07 -0.30 -0.17 14 1 0.00 -0.03 0.31 0.00 0.03 -0.34 0.00 0.03 -0.34 15 1 0.00 0.03 -0.31 0.00 0.03 -0.34 0.00 0.03 -0.34 16 1 0.07 -0.33 -0.18 0.07 -0.31 -0.17 0.07 -0.30 -0.17 ------------------- - 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 -- 406.26860 505.97831 791.47439 X 1.00000 0.00000 0.00003 Y 0.00000 1.00000 0.00000 Z -0.00003 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21319 0.17118 0.10943 Rotational constants (GHZ): 4.44224 3.56684 2.28023 1 imaginary frequencies ignored. Zero-point vibrational energy 369541.4 (Joules/Mol) 88.32252 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 194.96 376.46 488.14 553.69 577.77 (Kelvin) 581.14 628.87 1075.33 1106.93 1126.70 1196.50 1244.29 1382.13 1412.64 1423.45 1457.46 1467.68 1492.57 1497.37 1553.89 1555.69 1848.59 1851.26 1861.71 1877.96 2082.92 2100.79 2219.29 2239.75 2266.37 2358.56 4510.70 4515.31 4529.10 4534.82 4542.73 4550.83 4641.81 4643.38 4658.08 4663.51 Zero-point correction= 0.140751 (Hartree/Particle) Thermal correction to Energy= 0.147086 Thermal correction to Enthalpy= 0.148030 Thermal correction to Gibbs Free Energy= 0.111341 Sum of electronic and zero-point Energies= -234.402342 Sum of electronic and thermal Energies= -234.396007 Sum of electronic and thermal Enthalpies= -234.395063 Sum of electronic and thermal Free Energies= -234.431752 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.298 24.520 77.219 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.589 Vibrational 90.520 18.558 11.500 Vibration 1 0.613 1.918 2.866 Vibration 2 0.669 1.743 1.651 Vibration 3 0.719 1.597 1.216 Vibration 4 0.754 1.503 1.020 Vibration 5 0.767 1.467 0.957 Vibration 6 0.769 1.462 0.948 Vibration 7 0.797 1.389 0.836 Q Log10(Q) Ln(Q) Total Bot 0.612310D-51 -51.213028 -117.922356 Total V=0 0.337097D+14 13.527755 31.148806 Vib (Bot) 0.145090D-63 -63.838363 -146.993264 Vib (Bot) 1 0.150235D+01 0.176771 0.407030 Vib (Bot) 2 0.741716D+00 -0.129762 -0.298789 Vib (Bot) 3 0.547546D+00 -0.261580 -0.602309 Vib (Bot) 4 0.468229D+00 -0.329542 -0.758798 Vib (Bot) 5 0.443339D+00 -0.353264 -0.813420 Vib (Bot) 6 0.440002D+00 -0.356545 -0.820975 Vib (Bot) 7 0.396422D+00 -0.401842 -0.925276 Vib (V=0) 0.798767D+01 0.902420 2.077899 Vib (V=0) 1 0.208337D+01 0.318766 0.733986 Vib (V=0) 2 0.139451D+01 0.144421 0.332541 Vib (V=0) 3 0.124149D+01 0.093943 0.216312 Vib (V=0) 4 0.118501D+01 0.073722 0.169751 Vib (V=0) 5 0.116824D+01 0.067533 0.155501 Vib (V=0) 6 0.116603D+01 0.066711 0.153609 Vib (V=0) 7 0.113808D+01 0.056174 0.129346 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.144390D+06 5.159537 11.880274 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000188 -0.000000036 -0.000000230 2 6 -0.000000950 -0.000000101 0.000000417 3 6 -0.000000156 0.000000102 -0.000000195 4 6 0.000000190 0.000000061 -0.000000252 5 6 0.000000958 -0.000000148 0.000000415 6 6 0.000000146 -0.000000089 -0.000000184 7 1 -0.000000242 -0.000000197 0.000000154 8 1 0.000000024 0.000000030 0.000000010 9 1 -0.000000019 0.000000007 0.000000006 10 1 0.000000266 -0.000000185 0.000000137 11 1 0.000000208 0.000000002 -0.000000138 12 1 -0.000000123 0.000000022 -0.000000130 13 1 -0.000000280 0.000000257 0.000000174 14 1 -0.000000211 0.000000014 -0.000000183 15 1 0.000000119 -0.000000007 -0.000000183 16 1 0.000000261 0.000000269 0.000000183 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000958 RMS 0.000000264 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000482 RMS 0.000000099 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 --- -0.01494 0.00192 0.00354 0.00500 0.00608 Eigenvalues --- 0.01027 0.01124 0.01222 0.01352 0.01394 Eigenvalues --- 0.01431 0.01545 0.01558 0.01602 0.02096 Eigenvalues --- 0.02296 0.03136 0.04302 0.05524 0.05792 Eigenvalues --- 0.07580 0.07587 0.08225 0.08690 0.08801 Eigenvalues --- 0.09504 0.09556 0.09595 0.26587 0.27179 Eigenvalues --- 0.27250 0.27306 0.27822 0.28282 0.30235 Eigenvalues --- 0.31006 0.34395 0.34852 0.35597 0.36707 Eigenvalues --- 0.38200 0.50526 Eigenvectors required to have negative eigenvalues: R2 R10 R22 R14 R4 1 0.33993 -0.33993 0.23886 -0.23886 0.23886 R16 R25 R17 R5 R13 1 -0.23886 0.13682 -0.13682 0.13682 -0.13682 Angle between quadratic step and forces= 61.40 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000530 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63281 0.00000 0.00000 0.00000 0.00000 2.63281 R2 4.17019 0.00000 0.00000 0.00003 0.00003 4.17022 R3 2.05409 0.00000 0.00000 0.00000 0.00000 2.05409 R4 5.01578 0.00000 0.00000 0.00004 0.00004 5.01582 R5 4.66478 0.00000 0.00000 0.00002 0.00002 4.66480 R6 2.05384 0.00000 0.00000 0.00000 0.00000 2.05384 R7 2.63281 0.00000 0.00000 0.00000 0.00000 2.63281 R8 5.39894 0.00000 0.00000 0.00002 0.00002 5.39896 R9 2.06192 0.00000 0.00000 0.00000 0.00000 2.06192 R10 4.17019 0.00000 0.00000 0.00003 0.00003 4.17022 R11 2.05409 0.00000 0.00000 0.00000 0.00000 2.05409 R12 2.05384 0.00000 0.00000 0.00000 0.00000 2.05384 R13 4.66478 0.00000 0.00000 0.00002 0.00002 4.66480 R14 5.01578 0.00000 0.00000 0.00003 0.00003 5.01582 R15 2.63281 0.00000 0.00000 0.00000 0.00000 2.63281 R16 5.01578 0.00000 0.00000 0.00004 0.00004 5.01582 R17 4.66478 0.00000 0.00000 0.00003 0.00003 4.66481 R18 2.05384 0.00000 0.00000 0.00000 0.00000 2.05384 R19 2.05409 0.00000 0.00000 0.00000 0.00000 2.05409 R20 2.63281 0.00000 0.00000 0.00000 0.00000 2.63281 R21 2.06192 0.00000 0.00000 0.00000 0.00000 2.06192 R22 5.01578 0.00000 0.00000 0.00003 0.00003 5.01582 R23 2.05409 0.00000 0.00000 0.00000 0.00000 2.05409 R24 2.05384 0.00000 0.00000 0.00000 0.00000 2.05384 R25 4.66478 0.00000 0.00000 0.00002 0.00002 4.66480 A1 1.80632 0.00000 0.00000 0.00000 0.00000 1.80632 A2 2.08959 0.00000 0.00000 0.00000 0.00000 2.08959 A3 2.02267 0.00000 0.00000 0.00000 0.00000 2.02267 A4 2.00807 0.00000 0.00000 0.00000 0.00000 2.00807 A5 2.07589 0.00000 0.00000 0.00000 0.00000 2.07589 A6 1.36720 0.00000 0.00000 0.00000 0.00000 1.36721 A7 1.94856 0.00000 0.00000 0.00000 0.00000 1.94856 A8 1.99712 0.00000 0.00000 0.00000 0.00000 1.99713 A9 0.72611 0.00000 0.00000 0.00000 0.00000 0.72611 A10 1.74995 0.00000 0.00000 0.00000 0.00000 1.74995 A11 1.12374 0.00000 0.00000 0.00000 0.00000 1.12374 A12 2.13401 0.00000 0.00000 0.00000 0.00000 2.13401 A13 1.33527 0.00000 0.00000 0.00000 0.00000 1.33528 A14 2.04459 0.00000 0.00000 0.00000 0.00000 2.04459 A15 1.33527 0.00000 0.00000 0.00000 0.00000 1.33528 A16 2.04459 0.00000 0.00000 0.00000 0.00000 2.04459 A17 1.74256 0.00000 0.00000 0.00000 0.00000 1.74256 A18 1.80632 0.00000 0.00000 0.00000 0.00000 1.80632 A19 2.08959 0.00000 0.00000 0.00000 0.00000 2.08959 A20 2.07589 0.00000 0.00000 0.00000 0.00000 2.07589 A21 2.00808 0.00000 0.00000 -0.00001 -0.00001 2.00807 A22 2.02267 0.00000 0.00000 0.00000 0.00000 2.02267 A23 1.99712 0.00000 0.00000 0.00000 0.00000 1.99713 A24 1.94856 0.00000 0.00000 0.00000 0.00000 1.94856 A25 1.36720 0.00000 0.00000 0.00000 0.00000 1.36721 A26 1.12374 0.00000 0.00000 0.00000 0.00000 1.12374 A27 1.74996 0.00000 0.00000 -0.00001 -0.00001 1.74995 A28 0.72611 0.00000 0.00000 0.00000 0.00000 0.72611 A29 1.80632 0.00000 0.00000 0.00000 0.00000 1.80632 A30 2.02267 0.00000 0.00000 0.00000 0.00000 2.02267 A31 2.00807 0.00000 0.00000 0.00000 0.00000 2.00807 A32 2.07589 0.00000 0.00000 0.00000 0.00000 2.07589 A33 2.08959 0.00000 0.00000 0.00000 0.00000 2.08959 A34 0.72611 0.00000 0.00000 0.00000 0.00000 0.72611 A35 1.74995 0.00000 0.00000 0.00000 0.00000 1.74995 A36 1.36720 0.00000 0.00000 0.00000 0.00000 1.36721 A37 1.12374 0.00000 0.00000 0.00000 0.00000 1.12374 A38 1.94856 0.00000 0.00000 0.00000 0.00000 1.94856 A39 1.99712 0.00000 0.00000 0.00000 0.00000 1.99713 A40 1.33527 0.00000 0.00000 0.00000 0.00000 1.33528 A41 1.33527 0.00000 0.00000 0.00000 0.00000 1.33527 A42 1.74256 0.00000 0.00000 0.00000 0.00000 1.74256 A43 2.13401 0.00000 0.00000 0.00000 0.00000 2.13401 A44 2.04459 0.00000 0.00000 0.00000 0.00000 2.04459 A45 2.04459 0.00000 0.00000 0.00000 0.00000 2.04459 A46 1.80632 0.00000 0.00000 0.00000 0.00000 1.80632 A47 2.02267 0.00000 0.00000 0.00000 0.00000 2.02267 A48 2.08959 0.00000 0.00000 0.00000 0.00000 2.08959 A49 2.07589 0.00000 0.00000 0.00000 0.00000 2.07589 A50 2.00808 0.00000 0.00000 -0.00001 -0.00001 2.00807 A51 1.36720 0.00000 0.00000 0.00000 0.00000 1.36721 A52 1.74996 0.00000 0.00000 -0.00001 -0.00001 1.74995 A53 0.72611 0.00000 0.00000 0.00000 0.00000 0.72611 A54 1.99712 0.00000 0.00000 0.00000 0.00000 1.99713 A55 1.94855 0.00000 0.00000 0.00000 0.00000 1.94856 A56 1.12374 0.00000 0.00000 0.00000 0.00000 1.12374 D1 1.12037 0.00000 0.00000 0.00001 0.00001 1.12038 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.64535 0.00000 0.00000 0.00000 0.00000 -1.64535 D4 3.08344 0.00000 0.00000 0.00001 0.00001 3.08345 D5 1.96307 0.00000 0.00000 0.00000 0.00000 1.96307 D6 0.31772 0.00000 0.00000 0.00000 0.00000 0.31772 D7 1.49432 0.00000 0.00000 0.00000 0.00000 1.49432 D8 0.37394 0.00000 0.00000 0.00000 0.00000 0.37394 D9 -1.27141 0.00000 0.00000 0.00000 0.00000 -1.27141 D10 0.68588 0.00000 0.00000 0.00001 0.00001 0.68589 D11 -0.43450 0.00000 0.00000 0.00001 0.00001 -0.43449 D12 -2.07984 0.00000 0.00000 0.00000 0.00000 -2.07984 D13 -0.59400 0.00000 0.00000 0.00001 0.00001 -0.59399 D14 -1.71437 0.00000 0.00000 0.00001 0.00001 -1.71437 D15 2.92346 0.00000 0.00000 0.00000 0.00000 2.92347 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -1.12038 0.00000 0.00000 0.00000 0.00000 -1.12038 D18 -3.08344 0.00000 0.00000 0.00000 0.00000 -3.08345 D19 0.59400 0.00000 0.00000 -0.00001 -0.00001 0.59399 D20 -0.68588 0.00000 0.00000 -0.00001 -0.00001 -0.68589 D21 -1.49432 0.00000 0.00000 0.00000 0.00000 -1.49432 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -1.96307 0.00000 0.00000 0.00000 0.00000 -1.96307 D24 1.71437 0.00000 0.00000 0.00000 0.00000 1.71437 D25 0.43449 0.00000 0.00000 0.00000 0.00000 0.43449 D26 -0.37395 0.00000 0.00000 0.00001 0.00001 -0.37394 D27 1.64535 0.00000 0.00000 0.00000 0.00000 1.64535 D28 -0.31772 0.00000 0.00000 0.00000 0.00000 -0.31772 D29 -2.92347 0.00000 0.00000 0.00000 0.00000 -2.92347 D30 2.07984 0.00000 0.00000 0.00000 0.00000 2.07984 D31 1.27140 0.00000 0.00000 0.00001 0.00001 1.27141 D32 2.24241 0.00000 0.00000 0.00000 0.00000 2.24240 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 -2.02039 0.00000 0.00000 0.00000 0.00000 -2.02039 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 -2.24240 0.00000 0.00000 0.00000 0.00000 -2.24240 D37 2.02039 0.00000 0.00000 0.00000 0.00000 2.02039 D38 -2.02039 0.00000 0.00000 0.00000 0.00000 -2.02039 D39 2.02039 0.00000 0.00000 0.00000 0.00000 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 1.12037 0.00000 0.00000 0.00001 0.00001 1.12038 D44 -1.64535 0.00000 0.00000 0.00000 0.00000 -1.64535 D45 0.37394 0.00000 0.00000 0.00000 0.00000 0.37394 D46 1.49432 0.00000 0.00000 0.00000 0.00000 1.49432 D47 -1.27141 0.00000 0.00000 0.00000 0.00000 -1.27141 D48 -0.43450 0.00000 0.00000 0.00001 0.00001 -0.43449 D49 0.68588 0.00000 0.00000 0.00001 0.00001 0.68589 D50 -2.07984 0.00000 0.00000 0.00000 0.00000 -2.07984 D51 -1.71437 0.00000 0.00000 0.00001 0.00001 -1.71437 D52 -0.59400 0.00000 0.00000 0.00001 0.00001 -0.59399 D53 2.92346 0.00000 0.00000 0.00000 0.00000 2.92347 D54 1.96307 0.00000 0.00000 0.00000 0.00000 1.96307 D55 3.08344 0.00000 0.00000 0.00001 0.00001 3.08345 D56 0.31772 0.00000 0.00000 0.00000 0.00000 0.31772 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -0.37395 0.00000 0.00000 0.00001 0.00001 -0.37394 D59 -1.96307 0.00000 0.00000 0.00000 0.00000 -1.96307 D60 1.71437 0.00000 0.00000 0.00000 0.00000 1.71436 D61 0.43449 0.00000 0.00000 0.00000 0.00000 0.43449 D62 -1.12038 0.00000 0.00000 0.00000 0.00000 -1.12038 D63 -1.49432 0.00000 0.00000 0.00000 0.00000 -1.49432 D64 -3.08344 0.00000 0.00000 0.00000 0.00000 -3.08345 D65 0.59400 0.00000 0.00000 -0.00001 -0.00001 0.59399 D66 -0.68588 0.00000 0.00000 -0.00001 -0.00001 -0.68589 D67 1.64535 0.00000 0.00000 0.00000 0.00000 1.64535 D68 1.27140 0.00000 0.00000 0.00001 0.00001 1.27141 D69 -0.31772 0.00000 0.00000 0.00000 0.00000 -0.31772 D70 -2.92347 0.00000 0.00000 0.00000 0.00000 -2.92347 D71 2.07984 0.00000 0.00000 0.00000 0.00000 2.07984 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000020 0.001800 YES RMS Displacement 0.000005 0.001200 YES Predicted change in Energy=-3.194879D-11 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) 2.2068 -DE/DX = 0.0 ! ! R3 R(1,7) 1.087 -DE/DX = 0.0 ! ! R4 R(1,10) 2.6542 -DE/DX = 0.0 ! ! R5 R(1,11) 2.4685 -DE/DX = 0.0 ! ! R6 R(1,12) 1.0868 -DE/DX = 0.0 ! ! R7 R(2,3) 1.3932 -DE/DX = 0.0 ! ! R8 R(2,5) 2.857 -DE/DX = 0.0 ! ! R9 R(2,8) 1.0911 -DE/DX = 0.0 ! ! R10 R(3,4) 2.2068 -DE/DX = 0.0 ! ! R11 R(3,13) 1.087 -DE/DX = 0.0 ! ! R12 R(3,14) 1.0868 -DE/DX = 0.0 ! ! R13 R(3,15) 2.4685 -DE/DX = 0.0 ! ! R14 R(3,16) 2.6542 -DE/DX = 0.0 ! ! R15 R(4,5) 1.3932 -DE/DX = 0.0 ! ! R16 R(4,13) 2.6542 -DE/DX = 0.0 ! ! R17 R(4,14) 2.4685 -DE/DX = 0.0 ! ! R18 R(4,15) 1.0868 -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) 1.0911 -DE/DX = 0.0 ! ! R22 R(6,7) 2.6542 -DE/DX = 0.0 ! ! R23 R(6,10) 1.087 -DE/DX = 0.0 ! ! R24 R(6,11) 1.0868 -DE/DX = 0.0 ! ! R25 R(6,12) 2.4685 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.4945 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7247 -DE/DX = 0.0 ! ! A3 A(2,1,10) 115.8907 -DE/DX = 0.0 ! ! A4 A(2,1,11) 115.0541 -DE/DX = 0.0 ! ! A5 A(2,1,12) 118.9396 -DE/DX = 0.0 ! ! A6 A(7,1,10) 78.3349 -DE/DX = 0.0 ! ! A7 A(7,1,11) 111.6443 -DE/DX = 0.0 ! ! A8 A(7,1,12) 114.4268 -DE/DX = 0.0 ! ! A9 A(10,1,11) 41.6032 -DE/DX = 0.0 ! ! A10 A(10,1,12) 100.265 -DE/DX = 0.0 ! ! A11 A(11,1,12) 64.3856 -DE/DX = 0.0 ! ! A12 A(1,2,3) 122.2699 -DE/DX = 0.0 ! ! A13 A(1,2,5) 76.5055 -DE/DX = 0.0 ! ! A14 A(1,2,8) 117.1465 -DE/DX = 0.0 ! ! A15 A(3,2,5) 76.5055 -DE/DX = 0.0 ! ! A16 A(3,2,8) 117.1465 -DE/DX = 0.0 ! ! A17 A(5,2,8) 99.8412 -DE/DX = 0.0 ! ! A18 A(2,3,4) 103.4945 -DE/DX = 0.0 ! ! A19 A(2,3,13) 119.7248 -DE/DX = 0.0 ! ! A20 A(2,3,14) 118.9396 -DE/DX = 0.0 ! ! A21 A(2,3,15) 115.0543 -DE/DX = 0.0 ! ! A22 A(2,3,16) 115.8906 -DE/DX = 0.0 ! ! A23 A(13,3,14) 114.4268 -DE/DX = 0.0 ! ! A24 A(13,3,15) 111.644 -DE/DX = 0.0 ! ! A25 A(13,3,16) 78.3349 -DE/DX = 0.0 ! ! A26 A(14,3,15) 64.3856 -DE/DX = 0.0 ! ! A27 A(14,3,16) 100.2651 -DE/DX = 0.0 ! ! A28 A(15,3,16) 41.6031 -DE/DX = 0.0 ! ! A29 A(3,4,5) 103.4945 -DE/DX = 0.0 ! ! A30 A(5,4,13) 115.8907 -DE/DX = 0.0 ! ! A31 A(5,4,14) 115.0542 -DE/DX = 0.0 ! ! A32 A(5,4,15) 118.9396 -DE/DX = 0.0 ! ! A33 A(5,4,16) 119.7247 -DE/DX = 0.0 ! ! A34 A(13,4,14) 41.6032 -DE/DX = 0.0 ! ! A35 A(13,4,15) 100.265 -DE/DX = 0.0 ! ! A36 A(13,4,16) 78.3349 -DE/DX = 0.0 ! ! A37 A(14,4,15) 64.3856 -DE/DX = 0.0 ! ! A38 A(14,4,16) 111.6443 -DE/DX = 0.0 ! ! A39 A(15,4,16) 114.4268 -DE/DX = 0.0 ! ! A40 A(2,5,4) 76.5055 -DE/DX = 0.0 ! ! A41 A(2,5,6) 76.5055 -DE/DX = 0.0 ! ! A42 A(2,5,9) 99.8413 -DE/DX = 0.0 ! ! A43 A(4,5,6) 122.2699 -DE/DX = 0.0 ! ! A44 A(4,5,9) 117.1465 -DE/DX = 0.0 ! ! A45 A(6,5,9) 117.1466 -DE/DX = 0.0 ! ! A46 A(1,6,5) 103.4945 -DE/DX = 0.0 ! ! A47 A(5,6,7) 115.8906 -DE/DX = 0.0 ! ! A48 A(5,6,10) 119.7248 -DE/DX = 0.0 ! ! A49 A(5,6,11) 118.9396 -DE/DX = 0.0 ! ! A50 A(5,6,12) 115.0544 -DE/DX = 0.0 ! ! A51 A(7,6,10) 78.3349 -DE/DX = 0.0 ! ! A52 A(7,6,11) 100.2652 -DE/DX = 0.0 ! ! A53 A(7,6,12) 41.6031 -DE/DX = 0.0 ! ! A54 A(10,6,11) 114.4268 -DE/DX = 0.0 ! ! A55 A(10,6,12) 111.644 -DE/DX = 0.0 ! ! A56 A(11,6,12) 64.3856 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.1926 -DE/DX = 0.0 ! ! D2 D(6,1,2,5) -0.0001 -DE/DX = 0.0 ! ! D3 D(6,1,2,8) -94.2716 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 176.6681 -DE/DX = 0.0 ! ! D5 D(7,1,2,5) 112.4754 -DE/DX = 0.0 ! ! D6 D(7,1,2,8) 18.204 -DE/DX = 0.0 ! ! D7 D(10,1,2,3) 85.618 -DE/DX = 0.0 ! ! D8 D(10,1,2,5) 21.4253 -DE/DX = 0.0 ! ! D9 D(10,1,2,8) -72.8462 -DE/DX = 0.0 ! ! D10 D(11,1,2,3) 39.2979 -DE/DX = 0.0 ! ! D11 D(11,1,2,5) -24.8948 -DE/DX = 0.0 ! ! D12 D(11,1,2,8) -119.1663 -DE/DX = 0.0 ! ! D13 D(12,1,2,3) -34.0337 -DE/DX = 0.0 ! ! D14 D(12,1,2,5) -98.2263 -DE/DX = 0.0 ! ! D15 D(12,1,2,8) 167.5022 -DE/DX = 0.0 ! ! D16 D(2,1,6,5) 0.0002 -DE/DX = 0.0 ! ! D17 D(1,2,3,4) -64.1928 -DE/DX = 0.0 ! ! D18 D(1,2,3,13) -176.6683 -DE/DX = 0.0 ! ! D19 D(1,2,3,14) 34.0334 -DE/DX = 0.0 ! ! D20 D(1,2,3,15) -39.2982 -DE/DX = 0.0 ! ! D21 D(1,2,3,16) -85.6183 -DE/DX = 0.0 ! ! D22 D(5,2,3,4) -0.0001 -DE/DX = 0.0 ! ! D23 D(5,2,3,13) -112.4756 -DE/DX = 0.0 ! ! D24 D(5,2,3,14) 98.2261 -DE/DX = 0.0 ! ! D25 D(5,2,3,15) 24.8945 -DE/DX = 0.0 ! ! D26 D(5,2,3,16) -21.4256 -DE/DX = 0.0 ! ! D27 D(8,2,3,4) 94.2714 -DE/DX = 0.0 ! ! D28 D(8,2,3,13) -18.2041 -DE/DX = 0.0 ! ! D29 D(8,2,3,14) -167.5024 -DE/DX = 0.0 ! ! D30 D(8,2,3,15) 119.166 -DE/DX = 0.0 ! ! D31 D(8,2,3,16) 72.8459 -DE/DX = 0.0 ! ! D32 D(1,2,5,4) 128.4804 -DE/DX = 0.0 ! ! D33 D(1,2,5,6) 0.0002 -DE/DX = 0.0 ! ! D34 D(1,2,5,9) -115.7597 -DE/DX = 0.0 ! ! D35 D(3,2,5,4) 0.0002 -DE/DX = 0.0 ! ! D36 D(3,2,5,6) -128.4801 -DE/DX = 0.0 ! ! D37 D(3,2,5,9) 115.76 -DE/DX = 0.0 ! ! D38 D(8,2,5,4) -115.7597 -DE/DX = 0.0 ! ! D39 D(8,2,5,6) 115.76 -DE/DX = 0.0 ! ! D40 D(8,2,5,9) 0.0002 -DE/DX = 0.0 ! ! D41 D(2,3,4,5) 0.0002 -DE/DX = 0.0 ! ! D42 D(3,4,5,2) -0.0001 -DE/DX = 0.0 ! ! D43 D(3,4,5,6) 64.1926 -DE/DX = 0.0 ! ! D44 D(3,4,5,9) -94.2716 -DE/DX = 0.0 ! ! D45 D(13,4,5,2) 21.4253 -DE/DX = 0.0 ! ! D46 D(13,4,5,6) 85.618 -DE/DX = 0.0 ! ! D47 D(13,4,5,9) -72.8462 -DE/DX = 0.0 ! ! D48 D(14,4,5,2) -24.8948 -DE/DX = 0.0 ! ! D49 D(14,4,5,6) 39.2979 -DE/DX = 0.0 ! ! D50 D(14,4,5,9) -119.1663 -DE/DX = 0.0 ! ! D51 D(15,4,5,2) -98.2263 -DE/DX = 0.0 ! ! D52 D(15,4,5,6) -34.0337 -DE/DX = 0.0 ! ! D53 D(15,4,5,9) 167.5022 -DE/DX = 0.0 ! ! D54 D(16,4,5,2) 112.4755 -DE/DX = 0.0 ! ! D55 D(16,4,5,6) 176.6681 -DE/DX = 0.0 ! ! D56 D(16,4,5,9) 18.204 -DE/DX = 0.0 ! ! D57 D(2,5,6,1) -0.0001 -DE/DX = 0.0 ! ! D58 D(2,5,6,7) -21.4256 -DE/DX = 0.0 ! ! D59 D(2,5,6,10) -112.4756 -DE/DX = 0.0 ! ! D60 D(2,5,6,11) 98.2261 -DE/DX = 0.0 ! ! D61 D(2,5,6,12) 24.8945 -DE/DX = 0.0 ! ! D62 D(4,5,6,1) -64.1928 -DE/DX = 0.0 ! ! D63 D(4,5,6,7) -85.6183 -DE/DX = 0.0 ! ! D64 D(4,5,6,10) -176.6683 -DE/DX = 0.0 ! ! D65 D(4,5,6,11) 34.0334 -DE/DX = 0.0 ! ! D66 D(4,5,6,12) -39.2982 -DE/DX = 0.0 ! ! D67 D(9,5,6,1) 94.2714 -DE/DX = 0.0 ! ! D68 D(9,5,6,7) 72.8459 -DE/DX = 0.0 ! ! D69 D(9,5,6,10) -18.2041 -DE/DX = 0.0 ! ! D70 D(9,5,6,11) -167.5024 -DE/DX = 0.0 ! ! D71 D(9,5,6,12) 119.166 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-268|Freq|RB3LYP|6-31G(d)|C6H10|RG2010|11-Mar-2013|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq||Boa t_TS_OptandFreq||0,1|C,-1.1037631646,-1.2197874726,-0.1766879011|C,-1. 4285128329,0.0004433858,0.4120830252|C,-1.1030062249,1.2204724995,-0.1 766879851|C,1.1037624148,1.2197901095,-0.1766251099|C,1.4284806347,-0. 0004422604,0.4121599862|C,1.1030054496,-1.2204693567,-0.1766322837|H,- 1.3291952789,-2.1466374924,0.3445143589|H,-1.615035352,0.000501299,1.4 87145763|H,1.6149457544,-0.0005031666,1.4872326319|H,1.3278363835,-2.1 474612762,0.3445772959|H,1.1126175664,-1.3005309224,-1.2604794978|H,-1 .1133707396,-1.2998482526,-1.2605352541|H,-1.3278650459,2.1474625853,0 .3445128834|H,-1.1125603616,1.3005379831,-1.26053547|H,1.1134280412,1. 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 11 14:16:03 2013.