Entering Link 1 = C:\G09W\l1.exe PID= 2648. 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 03-Feb-2013 ****************************************** %mem=2GB %nprocshared=8 Will use up to 8 processors via shared memory. %NoSave %chk=\\ic.ac.uk\homes\jrc10\3rd_yearlabsmod3\Boat_ts_631G_d.chk %rwf=Boat_ts_631G_d.rwf --------------------------------------------------------- # opt=(calcall,ts) freq rb3lyp/6-31g(d) geom=connectivity --------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=3,38=1,57=2/1,3; 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_631G ------------ Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 1.07014 1.20632 -0.17849 C 1.38977 0.00007 0.41399 C 1.06992 -1.20637 -0.17827 C -1.06988 -1.20635 -0.17847 C -1.38977 -0.00003 0.414 C -1.07019 1.20634 -0.17829 H 1.27636 2.12391 0.34001 H 1.5672 0.00016 1.47564 H -1.56716 -0.00014 1.47566 H -1.09622 1.28101 -1.24962 H -1.27623 2.1238 0.34049 H 1.09595 1.28073 -1.24984 H 1.2762 -2.12383 0.34043 H 1.09638 -1.28096 -1.2496 H -1.09615 -1.28064 -1.24983 H -1.27633 -2.12394 0.33994 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.1403 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0739 calculate D2E/DX2 analytically ! ! R4 R(1,10) 2.4179 calculate D2E/DX2 analytically ! ! R5 R(1,11) 2.5723 calculate D2E/DX2 analytically ! ! R6 R(1,12) 1.0742 calculate D2E/DX2 analytically ! ! R7 R(2,3) 1.3815 calculate D2E/DX2 analytically ! ! R8 R(2,5) 2.7795 calculate D2E/DX2 analytically ! ! R9 R(2,8) 1.0764 calculate D2E/DX2 analytically ! ! R10 R(3,4) 2.1398 calculate D2E/DX2 analytically ! ! R11 R(3,13) 1.0739 calculate D2E/DX2 analytically ! ! R12 R(3,14) 1.0742 calculate D2E/DX2 analytically ! ! R13 R(3,15) 2.4178 calculate D2E/DX2 analytically ! ! R14 R(3,16) 2.572 calculate D2E/DX2 analytically ! ! R15 R(4,5) 1.3815 calculate D2E/DX2 analytically ! ! R16 R(4,13) 2.572 calculate D2E/DX2 analytically ! ! R17 R(4,14) 2.4178 calculate D2E/DX2 analytically ! ! R18 R(4,15) 1.0743 calculate D2E/DX2 analytically ! ! R19 R(4,16) 1.0739 calculate D2E/DX2 analytically ! ! R20 R(5,6) 1.3814 calculate D2E/DX2 analytically ! ! R21 R(5,9) 1.0764 calculate D2E/DX2 analytically ! ! R22 R(6,7) 2.5723 calculate D2E/DX2 analytically ! ! R23 R(6,10) 1.0742 calculate D2E/DX2 analytically ! ! R24 R(6,11) 1.0739 calculate D2E/DX2 analytically ! ! R25 R(6,12) 2.4178 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.3764 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.6421 calculate D2E/DX2 analytically ! ! A3 A(2,1,10) 115.106 calculate D2E/DX2 analytically ! ! A4 A(2,1,11) 115.8481 calculate D2E/DX2 analytically ! ! A5 A(2,1,12) 118.8598 calculate D2E/DX2 analytically ! ! A6 A(7,1,10) 111.0722 calculate D2E/DX2 analytically ! ! A7 A(7,1,11) 76.8791 calculate D2E/DX2 analytically ! ! A8 A(7,1,12) 114.6906 calculate D2E/DX2 analytically ! ! A9 A(10,1,11) 42.359 calculate D2E/DX2 analytically ! ! A10 A(10,1,12) 65.012 calculate D2E/DX2 analytically ! ! A11 A(11,1,12) 101.4449 calculate D2E/DX2 analytically ! ! A12 A(1,2,3) 121.676 calculate D2E/DX2 analytically ! ! A13 A(1,2,5) 76.6235 calculate D2E/DX2 analytically ! ! A14 A(1,2,8) 117.4582 calculate D2E/DX2 analytically ! ! A15 A(3,2,5) 76.6115 calculate D2E/DX2 analytically ! ! A16 A(3,2,8) 117.4566 calculate D2E/DX2 analytically ! ! A17 A(5,2,8) 99.4874 calculate D2E/DX2 analytically ! ! A18 A(2,3,4) 103.3887 calculate D2E/DX2 analytically ! ! A19 A(2,3,13) 119.6371 calculate D2E/DX2 analytically ! ! A20 A(2,3,14) 118.8472 calculate D2E/DX2 analytically ! ! A21 A(2,3,15) 115.1034 calculate D2E/DX2 analytically ! ! A22 A(2,3,16) 115.8722 calculate D2E/DX2 analytically ! ! A23 A(13,3,14) 114.6846 calculate D2E/DX2 analytically ! ! A24 A(13,3,15) 111.0941 calculate D2E/DX2 analytically ! ! A25 A(13,3,16) 76.8876 calculate D2E/DX2 analytically ! ! A26 A(14,3,15) 65.0355 calculate D2E/DX2 analytically ! ! A27 A(14,3,16) 101.457 calculate D2E/DX2 analytically ! ! A28 A(15,3,16) 42.361 calculate D2E/DX2 analytically ! ! A29 A(3,4,5) 103.3863 calculate D2E/DX2 analytically ! ! A30 A(5,4,13) 115.86 calculate D2E/DX2 analytically ! ! A31 A(5,4,14) 115.113 calculate D2E/DX2 analytically ! ! A32 A(5,4,15) 118.8445 calculate D2E/DX2 analytically ! ! A33 A(5,4,16) 119.6395 calculate D2E/DX2 analytically ! ! A34 A(13,4,14) 42.3614 calculate D2E/DX2 analytically ! ! A35 A(13,4,15) 101.4691 calculate D2E/DX2 analytically ! ! A36 A(13,4,16) 76.8898 calculate D2E/DX2 analytically ! ! A37 A(14,4,15) 65.0355 calculate D2E/DX2 analytically ! ! A38 A(14,4,16) 111.0834 calculate D2E/DX2 analytically ! ! A39 A(15,4,16) 114.6846 calculate D2E/DX2 analytically ! ! A40 A(2,5,4) 76.6135 calculate D2E/DX2 analytically ! ! A41 A(2,5,6) 76.6219 calculate D2E/DX2 analytically ! ! A42 A(2,5,9) 99.4864 calculate D2E/DX2 analytically ! ! A43 A(4,5,6) 121.6756 calculate D2E/DX2 analytically ! ! A44 A(4,5,9) 117.4559 calculate D2E/DX2 analytically ! ! A45 A(6,5,9) 117.4592 calculate D2E/DX2 analytically ! ! A46 A(1,6,5) 103.3782 calculate D2E/DX2 analytically ! ! A47 A(5,6,7) 115.8589 calculate D2E/DX2 analytically ! ! A48 A(5,6,10) 118.8618 calculate D2E/DX2 analytically ! ! A49 A(5,6,11) 119.6406 calculate D2E/DX2 analytically ! ! A50 A(5,6,12) 115.097 calculate D2E/DX2 analytically ! ! A51 A(7,6,10) 101.4349 calculate D2E/DX2 analytically ! ! A52 A(7,6,11) 76.8762 calculate D2E/DX2 analytically ! ! A53 A(7,6,12) 42.3586 calculate D2E/DX2 analytically ! ! A54 A(10,6,11) 114.6907 calculate D2E/DX2 analytically ! ! A55 A(10,6,12) 65.013 calculate D2E/DX2 analytically ! ! A56 A(11,6,12) 111.0809 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.7663 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,5) 0.0058 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,8) -93.8568 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) 176.0112 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,5) 111.2508 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,8) 17.3881 calculate D2E/DX2 analytically ! ! D7 D(10,1,2,3) 39.6689 calculate D2E/DX2 analytically ! ! D8 D(10,1,2,5) -25.0916 calculate D2E/DX2 analytically ! ! D9 D(10,1,2,8) -118.9542 calculate D2E/DX2 analytically ! ! D10 D(11,1,2,3) 86.8445 calculate D2E/DX2 analytically ! ! D11 D(11,1,2,5) 22.0841 calculate D2E/DX2 analytically ! ! D12 D(11,1,2,8) -71.7786 calculate D2E/DX2 analytically ! ! D13 D(12,1,2,3) -34.4034 calculate D2E/DX2 analytically ! ! D14 D(12,1,2,5) -99.1639 calculate D2E/DX2 analytically ! ! D15 D(12,1,2,8) 166.9734 calculate D2E/DX2 analytically ! ! D16 D(2,1,6,5) -0.0117 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,4) -64.7603 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,13) -176.0234 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,14) 34.4418 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,15) -39.6532 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,16) -86.835 calculate D2E/DX2 analytically ! ! D22 D(5,2,3,4) 0.0063 calculate D2E/DX2 analytically ! ! D23 D(5,2,3,13) -111.2568 calculate D2E/DX2 analytically ! ! D24 D(5,2,3,14) 99.2083 calculate D2E/DX2 analytically ! ! D25 D(5,2,3,15) 25.1134 calculate D2E/DX2 analytically ! ! D26 D(5,2,3,16) -22.0684 calculate D2E/DX2 analytically ! ! D27 D(8,2,3,4) 93.8632 calculate D2E/DX2 analytically ! ! D28 D(8,2,3,13) -17.3999 calculate D2E/DX2 analytically ! ! D29 D(8,2,3,14) -166.9348 calculate D2E/DX2 analytically ! ! D30 D(8,2,3,15) 118.9703 calculate D2E/DX2 analytically ! ! D31 D(8,2,3,16) 71.7885 calculate D2E/DX2 analytically ! ! D32 D(1,2,5,4) 127.6839 calculate D2E/DX2 analytically ! ! D33 D(1,2,5,6) -0.009 calculate D2E/DX2 analytically ! ! D34 D(1,2,5,9) -116.1646 calculate D2E/DX2 analytically ! ! D35 D(3,2,5,4) -0.0097 calculate D2E/DX2 analytically ! ! D36 D(3,2,5,6) -127.7026 calculate D2E/DX2 analytically ! ! D37 D(3,2,5,9) 116.1418 calculate D2E/DX2 analytically ! ! D38 D(8,2,5,4) -116.1617 calculate D2E/DX2 analytically ! ! D39 D(8,2,5,6) 116.1454 calculate D2E/DX2 analytically ! ! D40 D(8,2,5,9) -0.0101 calculate D2E/DX2 analytically ! ! D41 D(2,3,4,5) -0.0126 calculate D2E/DX2 analytically ! ! D42 D(3,4,5,2) 0.0063 calculate D2E/DX2 analytically ! ! D43 D(3,4,5,6) 64.7726 calculate D2E/DX2 analytically ! ! D44 D(3,4,5,9) -93.8507 calculate D2E/DX2 analytically ! ! D45 D(13,4,5,2) 22.0869 calculate D2E/DX2 analytically ! ! D46 D(13,4,5,6) 86.8533 calculate D2E/DX2 analytically ! ! D47 D(13,4,5,9) -71.77 calculate D2E/DX2 analytically ! ! D48 D(14,4,5,2) -25.0952 calculate D2E/DX2 analytically ! ! D49 D(14,4,5,6) 39.6711 calculate D2E/DX2 analytically ! ! D50 D(14,4,5,9) -118.9522 calculate D2E/DX2 analytically ! ! D51 D(15,4,5,2) -99.1934 calculate D2E/DX2 analytically ! ! D52 D(15,4,5,6) -34.4271 calculate D2E/DX2 analytically ! ! D53 D(15,4,5,9) 166.9496 calculate D2E/DX2 analytically ! ! D54 D(16,4,5,2) 111.2723 calculate D2E/DX2 analytically ! ! D55 D(16,4,5,6) 176.0387 calculate D2E/DX2 analytically ! ! D56 D(16,4,5,9) 17.4154 calculate D2E/DX2 analytically ! ! D57 D(2,5,6,1) 0.0058 calculate D2E/DX2 analytically ! ! D58 D(2,5,6,7) -22.0665 calculate D2E/DX2 analytically ! ! D59 D(2,5,6,10) 99.1787 calculate D2E/DX2 analytically ! ! D60 D(2,5,6,11) -111.2349 calculate D2E/DX2 analytically ! ! D61 D(2,5,6,12) 25.1086 calculate D2E/DX2 analytically ! ! D62 D(4,5,6,1) -64.7562 calculate D2E/DX2 analytically ! ! D63 D(4,5,6,7) -86.8286 calculate D2E/DX2 analytically ! ! D64 D(4,5,6,10) 34.4167 calculate D2E/DX2 analytically ! ! D65 D(4,5,6,11) -175.997 calculate D2E/DX2 analytically ! ! D66 D(4,5,6,12) -39.6534 calculate D2E/DX2 analytically ! ! D67 D(9,5,6,1) 93.8664 calculate D2E/DX2 analytically ! ! D68 D(9,5,6,7) 71.7941 calculate D2E/DX2 analytically ! ! D69 D(9,5,6,10) -166.9607 calculate D2E/DX2 analytically ! ! D70 D(9,5,6,11) -17.3743 calculate D2E/DX2 analytically ! ! D71 D(9,5,6,12) 118.9692 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 1.070143 1.206322 -0.178492 2 6 0 1.389771 0.000068 0.413987 3 6 0 1.069918 -1.206366 -0.178274 4 6 0 -1.069881 -1.206347 -0.178473 5 6 0 -1.389765 -0.000029 0.413998 6 6 0 -1.070188 1.206336 -0.178291 7 1 0 1.276362 2.123905 0.340013 8 1 0 1.567195 0.000156 1.475644 9 1 0 -1.567163 -0.000141 1.475659 10 1 0 -1.096219 1.281010 -1.249615 11 1 0 -1.276227 2.123803 0.340487 12 1 0 1.095951 1.280727 -1.249842 13 1 0 1.276202 -2.123827 0.340425 14 1 0 1.096384 -1.280960 -1.249603 15 1 0 -1.096149 -1.280644 -1.249829 16 1 0 -1.276330 -2.123937 0.339935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381391 0.000000 3 C 2.412688 1.381507 0.000000 4 C 3.225008 2.802915 2.139799 0.000000 5 C 2.803119 2.779536 2.802869 1.381503 0.000000 6 C 2.140331 2.803083 3.225087 2.412683 1.381395 7 H 1.073933 2.128149 3.376677 4.106612 3.409516 8 H 2.106671 1.076380 2.106757 3.338551 3.141768 9 H 3.338735 3.141752 3.338363 2.106745 1.076380 10 H 2.417852 3.254002 3.467991 2.708318 2.120103 11 H 2.572268 3.409281 4.106523 3.376655 2.128135 12 H 1.074241 2.120081 2.708241 3.467592 3.253841 13 H 3.376630 2.128201 1.073935 2.571990 3.409298 14 H 2.708235 2.120057 1.074249 2.417766 3.254119 15 H 3.467792 3.253968 2.417766 1.074250 2.120025 16 H 4.106742 3.409542 2.572034 1.073936 2.128224 6 7 8 9 10 6 C 0.000000 7 H 2.572328 0.000000 8 H 3.338587 2.425809 0.000000 9 H 2.106685 3.726513 3.134358 0.000000 10 H 1.074239 2.977672 4.020124 3.047992 0.000000 11 H 1.073931 2.552589 3.726058 2.425778 1.808626 12 H 2.417832 1.808628 3.047984 4.020094 2.192170 13 H 4.106653 4.247732 2.425841 3.726060 4.444044 14 H 3.468196 3.761964 3.047932 4.020203 3.372121 15 H 2.708124 4.443800 4.020206 3.047922 2.561654 16 H 3.376651 4.955845 3.726559 2.425894 3.762017 11 12 13 14 15 11 H 0.000000 12 H 2.977776 0.000000 13 H 4.955528 3.761971 0.000000 14 H 4.444106 2.561687 1.808576 0.000000 15 H 3.761887 3.371339 2.977904 2.192533 0.000000 16 H 4.247740 4.443742 2.552532 2.977753 1.808579 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 1.070143 -1.206322 0.178492 2 6 0 1.389771 -0.000069 -0.413987 3 6 0 1.069919 1.206366 0.178274 4 6 0 -1.069880 1.206347 0.178473 5 6 0 -1.389765 0.000029 -0.413998 6 6 0 -1.070188 -1.206336 0.178291 7 1 0 1.276361 -2.123906 -0.340013 8 1 0 1.567195 -0.000157 -1.475644 9 1 0 -1.567163 0.000142 -1.475659 10 1 0 -1.096219 -1.281010 1.249615 11 1 0 -1.276228 -2.123803 -0.340487 12 1 0 1.095951 -1.280728 1.249842 13 1 0 1.276203 2.123826 -0.340425 14 1 0 1.096385 1.280959 1.249603 15 1 0 -1.096148 1.280644 1.249829 16 1 0 -1.276329 2.123937 -0.339935 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5350878 3.7585398 2.3802128 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 228.8311337133 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=19757655. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 1 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.540471698 A.U. after 12 cycles Convg = 0.8698D-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= 9.10D-02 7.35D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 9.61D-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 -10.17903 -10.17903 -10.16594 Alpha occ. eigenvalues -- -10.16591 -0.80359 -0.75960 -0.69097 -0.63894 Alpha occ. eigenvalues -- -0.56783 -0.52635 -0.48257 -0.45115 -0.43955 Alpha occ. eigenvalues -- -0.39943 -0.38161 -0.37377 -0.35301 -0.34428 Alpha occ. eigenvalues -- -0.33463 -0.23462 -0.20693 Alpha virt. eigenvalues -- 0.00096 0.02219 0.09752 0.11803 0.13197 Alpha virt. eigenvalues -- 0.14515 0.14697 0.17901 0.18952 0.19803 Alpha virt. eigenvalues -- 0.20296 0.23937 0.24200 0.26938 0.33065 Alpha virt. eigenvalues -- 0.36953 0.41460 0.48176 0.50552 0.54229 Alpha virt. eigenvalues -- 0.55706 0.55981 0.57932 0.61238 0.62067 Alpha virt. eigenvalues -- 0.64046 0.64994 0.67850 0.72203 0.74156 Alpha virt. eigenvalues -- 0.78734 0.80564 0.84660 0.86290 0.88311 Alpha virt. eigenvalues -- 0.88544 0.89227 0.90477 0.91758 0.93643 Alpha virt. eigenvalues -- 0.95244 0.96984 0.99363 1.02549 1.13153 Alpha virt. eigenvalues -- 1.15346 1.22154 1.24558 1.29280 1.42461 Alpha virt. eigenvalues -- 1.52173 1.55514 1.56342 1.63379 1.66387 Alpha virt. eigenvalues -- 1.73490 1.77614 1.82356 1.86830 1.91873 Alpha virt. eigenvalues -- 1.97186 2.03275 2.05900 2.07536 2.10059 Alpha virt. eigenvalues -- 2.10206 2.17879 2.19785 2.27050 2.27203 Alpha virt. eigenvalues -- 2.32438 2.33689 2.38867 2.52122 2.53131 Alpha virt. eigenvalues -- 2.59518 2.61006 2.77420 2.82974 2.87286 Alpha virt. eigenvalues -- 2.92559 4.14229 4.27745 4.31847 4.40359 Alpha virt. eigenvalues -- 4.43179 4.54724 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.096491 0.576015 -0.041924 -0.025128 -0.029060 0.108683 2 C 0.576015 4.717983 0.575776 -0.029082 -0.050072 -0.029054 3 C -0.041924 0.575776 5.096541 0.108969 -0.029077 -0.025136 4 C -0.025128 -0.029082 0.108969 5.096518 0.575782 -0.041924 5 C -0.029060 -0.050072 -0.029077 0.575782 4.717982 0.576007 6 C 0.108683 -0.029054 -0.025136 -0.041924 0.576007 5.096514 7 H 0.366579 -0.025945 0.005721 0.000256 0.000407 -0.008847 8 H -0.056207 0.380610 -0.056218 0.000437 -0.001401 0.000434 9 H 0.000435 -0.001401 0.000436 -0.056220 0.380610 -0.056205 10 H -0.014680 -0.001678 0.001409 -0.009745 -0.035276 0.372699 11 H -0.008844 0.000406 0.000256 0.005721 -0.025946 0.366578 12 H 0.372698 -0.035283 -0.009743 0.001410 -0.001680 -0.014682 13 H 0.005721 -0.025948 0.366577 -0.008869 0.000407 0.000257 14 H -0.009744 -0.035278 0.372689 -0.014693 -0.001676 0.001409 15 H 0.001410 -0.001677 -0.014694 0.372688 -0.035285 -0.009743 16 H 0.000257 0.000408 -0.008872 0.366578 -0.025947 0.005721 7 8 9 10 11 12 1 C 0.366579 -0.056207 0.000435 -0.014680 -0.008844 0.372698 2 C -0.025945 0.380610 -0.001401 -0.001678 0.000406 -0.035283 3 C 0.005721 -0.056218 0.000436 0.001409 0.000256 -0.009743 4 C 0.000256 0.000437 -0.056220 -0.009745 0.005721 0.001410 5 C 0.000407 -0.001401 0.380610 -0.035276 -0.025946 -0.001680 6 C -0.008847 0.000434 -0.056205 0.372699 0.366578 -0.014682 7 H 0.567303 -0.007524 0.000077 0.001113 -0.002164 -0.042047 8 H -0.007524 0.619666 -0.000457 -0.000072 0.000077 0.006186 9 H 0.000077 -0.000457 0.619665 0.006185 -0.007525 -0.000072 10 H 0.001113 -0.000072 0.006185 0.574873 -0.042047 -0.005134 11 H -0.002164 0.000077 -0.007525 -0.042047 0.567305 0.001113 12 H -0.042047 0.006186 -0.000072 -0.005134 0.001113 0.574887 13 H -0.000240 -0.007522 0.000077 -0.000011 -0.000002 -0.000053 14 H -0.000054 0.006185 -0.000072 -0.000226 -0.000011 0.005328 15 H -0.000011 -0.000072 0.006186 0.005329 -0.000054 -0.000226 16 H -0.000002 0.000077 -0.007520 -0.000054 -0.000240 -0.000011 13 14 15 16 1 C 0.005721 -0.009744 0.001410 0.000257 2 C -0.025948 -0.035278 -0.001677 0.000408 3 C 0.366577 0.372689 -0.014694 -0.008872 4 C -0.008869 -0.014693 0.372688 0.366578 5 C 0.000407 -0.001676 -0.035285 -0.025947 6 C 0.000257 0.001409 -0.009743 0.005721 7 H -0.000240 -0.000054 -0.000011 -0.000002 8 H -0.007522 0.006185 -0.000072 0.000077 9 H 0.000077 -0.000072 0.006186 -0.007520 10 H -0.000011 -0.000226 0.005329 -0.000054 11 H -0.000002 -0.000011 -0.000054 -0.000240 12 H -0.000053 0.005328 -0.000226 -0.000011 13 H 0.567317 -0.042038 0.001115 -0.002166 14 H -0.042038 0.574879 -0.005136 0.001114 15 H 0.001115 -0.005136 0.574894 -0.042038 16 H -0.002166 0.001114 -0.042038 0.567313 Mulliken atomic charges: 1 1 C -0.342701 2 C -0.015777 3 C -0.342711 4 C -0.342700 5 C -0.015775 6 C -0.342712 7 H 0.145376 8 H 0.115802 9 H 0.115802 10 H 0.147315 11 H 0.145375 12 H 0.147309 13 H 0.145379 14 H 0.147321 15 H 0.147314 16 H 0.145382 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.050016 2 C 0.100025 3 C -0.050010 4 C -0.050004 5 C 0.100027 6 C -0.050022 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.077484 2 C -0.133641 3 C 0.077567 4 C 0.077618 5 C -0.133642 6 C 0.077434 7 H -0.004791 8 H 0.007452 9 H 0.007453 10 H -0.009567 11 H -0.004794 12 H -0.009577 13 H -0.004869 14 H -0.009626 15 H -0.009638 16 H -0.004864 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.063117 2 C -0.126189 3 C 0.063071 4 C 0.063117 5 C -0.126189 6 C 0.063073 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): = 585.5503 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0567 Tot= 0.0567 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.6457 YY= -35.5375 ZZ= -35.4730 XY= -0.0004 XZ= -0.0001 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.7603 YY= 2.3479 ZZ= 2.4124 XY= -0.0004 XZ= -0.0001 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0021 ZZZ= 1.1653 XYY= 0.0000 XXY= 0.0034 XXZ= -2.1658 XZZ= 0.0000 YZZ= -0.0009 YYZ= -1.5949 XYZ= 0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -413.3686 YYYY= -311.9648 ZZZZ= -93.7918 XXXY= -0.0026 XXXZ= -0.0004 YYYX= -0.0041 YYYZ= -0.0005 ZZZX= 0.0000 ZZZY= -0.0010 XXYY= -115.8607 XXZZ= -75.5328 YYZZ= -68.7227 XXYZ= 0.0012 YYXZ= 0.0000 ZZXY= 0.0017 N-N= 2.288311337133D+02 E-N=-1.000082082346D+03 KE= 2.325252553449D+02 Exact polarizability: 69.264 0.000 78.152 0.000 -0.004 53.915 Approx polarizability: 117.743 0.001 133.401 0.000 -0.017 79.730 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 -0.002395462 0.002095998 0.001182993 2 6 0.009531131 0.000004469 -0.002275347 3 6 -0.002475042 -0.002102206 0.001167687 4 6 0.002472017 -0.002097977 0.001161296 5 6 -0.009531233 0.000003822 -0.002275176 6 6 0.002399002 0.002099931 0.001190162 7 1 0.002862951 0.008258679 0.003792840 8 1 0.001029592 0.000003366 0.010218122 9 1 -0.001029850 0.000002721 0.010218284 10 1 -0.000742551 0.001036108 -0.008942360 11 1 -0.002868684 0.008259307 0.003793540 12 1 0.000745087 0.001035808 -0.008942174 13 1 0.002865227 -0.008256971 0.003797106 14 1 0.000741074 -0.001043382 -0.008941830 15 1 -0.000743459 -0.001043619 -0.008942101 16 1 -0.002859800 -0.008256052 0.003796956 ------------------------------------------------------------------- Cartesian Forces: Max 0.010218284 RMS 0.004872183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012517641 RMS 0.002972796 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 --- -0.01561 0.00119 0.00453 0.00491 0.00632 Eigenvalues --- 0.01010 0.01162 0.01266 0.01441 0.01460 Eigenvalues --- 0.01482 0.01622 0.01645 0.01707 0.02329 Eigenvalues --- 0.02362 0.03282 0.04503 0.05585 0.06094 Eigenvalues --- 0.07567 0.07614 0.08223 0.08694 0.08840 Eigenvalues --- 0.09417 0.09542 0.09751 0.28350 0.28822 Eigenvalues --- 0.28955 0.29084 0.29496 0.30024 0.32364 Eigenvalues --- 0.33111 0.37143 0.37915 0.38511 0.38959 Eigenvalues --- 0.40720 0.53909 Eigenvectors required to have negative eigenvalues: R10 R2 R14 R16 R22 1 -0.33741 0.33710 -0.22801 -0.22800 0.22786 R5 D24 D59 D51 D14 1 0.22785 0.13393 -0.13391 -0.13390 0.13388 RFO step: Lambda0=4.062717518D-08 Lambda=-4.53512443D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01753944 RMS(Int)= 0.00008642 Iteration 2 RMS(Cart)= 0.00005254 RMS(Int)= 0.00003377 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003377 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61045 0.01250 0.00000 0.02293 0.02293 2.63338 R2 4.04464 -0.00129 0.00000 0.06065 0.06063 4.10527 R3 2.02944 0.00682 0.00000 0.02327 0.02322 2.05266 R4 4.56908 0.00203 0.00000 0.05359 0.05353 4.62261 R5 4.86088 0.00273 0.00000 0.08619 0.08626 4.94715 R6 2.03002 0.00670 0.00000 0.02263 0.02266 2.05268 R7 2.61067 0.01252 0.00000 0.02273 0.02273 2.63340 R8 5.25256 0.00318 0.00000 0.10544 0.10543 5.35799 R9 2.03406 0.01025 0.00000 0.02639 0.02639 2.06046 R10 4.04363 -0.00131 0.00000 0.06164 0.06163 4.10526 R11 2.02944 0.00682 0.00000 0.02327 0.02322 2.05266 R12 2.03004 0.00670 0.00000 0.02261 0.02265 2.05268 R13 4.56892 0.00202 0.00000 0.05384 0.05378 4.62269 R14 4.86044 0.00271 0.00000 0.08662 0.08669 4.94713 R15 2.61066 0.01252 0.00000 0.02273 0.02273 2.63340 R16 4.86036 0.00272 0.00000 0.08674 0.08681 4.94716 R17 4.56891 0.00201 0.00000 0.05379 0.05372 4.62264 R18 2.03004 0.00670 0.00000 0.02261 0.02265 2.05269 R19 2.02945 0.00682 0.00000 0.02327 0.02322 2.05266 R20 2.61046 0.01250 0.00000 0.02293 0.02293 2.63338 R21 2.03406 0.01025 0.00000 0.02639 0.02639 2.06046 R22 4.86099 0.00272 0.00000 0.08606 0.08613 4.94712 R23 2.03002 0.00670 0.00000 0.02263 0.02266 2.05268 R24 2.02944 0.00682 0.00000 0.02327 0.02323 2.05266 R25 4.56904 0.00203 0.00000 0.05367 0.05360 4.62264 A1 1.80426 -0.00026 0.00000 0.00674 0.00669 1.81095 A2 2.08815 0.00087 0.00000 0.00060 0.00056 2.08871 A3 2.00898 0.00049 0.00000 0.00544 0.00538 2.01435 A4 2.02193 0.00064 0.00000 0.00743 0.00741 2.02934 A5 2.07450 0.00049 0.00000 -0.00061 -0.00063 2.07387 A6 1.93858 -0.00013 0.00000 0.00669 0.00662 1.94520 A7 1.34179 -0.00128 0.00000 0.01418 0.01412 1.35592 A8 2.00173 -0.00129 0.00000 -0.00611 -0.00613 1.99559 A9 0.73930 0.00187 0.00000 -0.00475 -0.00474 0.73456 A10 1.13467 -0.00138 0.00000 -0.00603 -0.00599 1.12868 A11 1.77055 0.00003 0.00000 -0.00971 -0.00967 1.76088 A12 2.12365 0.00104 0.00000 0.00473 0.00462 2.12827 A13 1.33733 0.00026 0.00000 -0.00674 -0.00669 1.33065 A14 2.05003 -0.00052 0.00000 -0.00497 -0.00497 2.04506 A15 1.33712 0.00026 0.00000 -0.00654 -0.00649 1.33063 A16 2.05000 -0.00052 0.00000 -0.00493 -0.00494 2.04507 A17 1.73638 -0.00030 0.00000 0.00187 0.00181 1.73819 A18 1.80447 -0.00026 0.00000 0.00654 0.00649 1.81096 A19 2.08806 0.00086 0.00000 0.00067 0.00064 2.08870 A20 2.07428 0.00050 0.00000 -0.00040 -0.00041 2.07387 A21 2.00893 0.00049 0.00000 0.00536 0.00530 2.01424 A22 2.02235 0.00064 0.00000 0.00713 0.00711 2.02946 A23 2.00162 -0.00129 0.00000 -0.00601 -0.00604 1.99559 A24 1.93896 -0.00013 0.00000 0.00646 0.00639 1.94535 A25 1.34194 -0.00128 0.00000 0.01406 0.01400 1.35595 A26 1.13508 -0.00138 0.00000 -0.00643 -0.00639 1.12869 A27 1.77076 0.00003 0.00000 -0.01003 -0.00999 1.76077 A28 0.73934 0.00188 0.00000 -0.00479 -0.00478 0.73456 A29 1.80443 -0.00026 0.00000 0.00656 0.00651 1.81094 A30 2.02214 0.00064 0.00000 0.00722 0.00720 2.02934 A31 2.00910 0.00049 0.00000 0.00531 0.00525 2.01435 A32 2.07423 0.00050 0.00000 -0.00036 -0.00037 2.07386 A33 2.08810 0.00086 0.00000 0.00064 0.00061 2.08871 A34 0.73935 0.00188 0.00000 -0.00480 -0.00479 0.73456 A35 1.77097 0.00003 0.00000 -0.01010 -0.01007 1.76090 A36 1.34198 -0.00128 0.00000 0.01401 0.01395 1.35593 A37 1.13508 -0.00138 0.00000 -0.00640 -0.00637 1.12872 A38 1.93877 -0.00013 0.00000 0.00650 0.00643 1.94521 A39 2.00162 -0.00129 0.00000 -0.00601 -0.00604 1.99559 A40 1.33716 0.00026 0.00000 -0.00656 -0.00651 1.33065 A41 1.33730 0.00026 0.00000 -0.00672 -0.00667 1.33064 A42 1.73637 -0.00030 0.00000 0.00187 0.00181 1.73818 A43 2.12364 0.00104 0.00000 0.00473 0.00463 2.12827 A44 2.04999 -0.00052 0.00000 -0.00493 -0.00493 2.04506 A45 2.05005 -0.00052 0.00000 -0.00498 -0.00498 2.04507 A46 1.80429 -0.00026 0.00000 0.00672 0.00667 1.81096 A47 2.02212 0.00064 0.00000 0.00736 0.00734 2.02946 A48 2.07453 0.00049 0.00000 -0.00064 -0.00065 2.07388 A49 2.08812 0.00087 0.00000 0.00062 0.00058 2.08870 A50 2.00882 0.00049 0.00000 0.00548 0.00542 2.01424 A51 1.77037 0.00003 0.00000 -0.00966 -0.00962 1.76075 A52 1.34174 -0.00128 0.00000 0.01424 0.01418 1.35593 A53 0.73930 0.00187 0.00000 -0.00475 -0.00473 0.73456 A54 2.00173 -0.00129 0.00000 -0.00611 -0.00614 1.99559 A55 1.13469 -0.00138 0.00000 -0.00606 -0.00602 1.12867 A56 1.93873 -0.00013 0.00000 0.00667 0.00660 1.94533 D1 1.13039 -0.00004 0.00000 -0.01649 -0.01650 1.11388 D2 0.00010 0.00000 0.00000 -0.00003 -0.00003 0.00007 D3 -1.63811 0.00010 0.00000 0.00023 0.00023 -1.63788 D4 3.07198 0.00017 0.00000 0.00153 0.00152 3.07350 D5 1.94169 0.00021 0.00000 0.01800 0.01799 1.95969 D6 0.30348 0.00031 0.00000 0.01825 0.01825 0.32173 D7 0.69235 -0.00135 0.00000 -0.01787 -0.01789 0.67446 D8 -0.43793 -0.00131 0.00000 -0.00141 -0.00142 -0.43935 D9 -2.07614 -0.00121 0.00000 -0.00115 -0.00117 -2.07731 D10 1.51572 0.00099 0.00000 -0.02059 -0.02061 1.49511 D11 0.38544 0.00103 0.00000 -0.00413 -0.00414 0.38130 D12 -1.25277 0.00113 0.00000 -0.00387 -0.00388 -1.25665 D13 -0.60045 -0.00009 0.00000 -0.01290 -0.01292 -0.61337 D14 -1.73074 -0.00005 0.00000 0.00356 0.00356 -1.72718 D15 2.91424 0.00005 0.00000 0.00382 0.00381 2.91805 D16 -0.00020 0.00000 0.00000 0.00006 0.00006 -0.00015 D17 -1.13028 0.00004 0.00000 0.01653 0.01654 -1.11374 D18 -3.07219 -0.00017 0.00000 -0.00122 -0.00121 -3.07340 D19 0.60112 0.00009 0.00000 0.01238 0.01239 0.61352 D20 -0.69208 0.00135 0.00000 0.01779 0.01781 -0.67427 D21 -1.51556 -0.00100 0.00000 0.02062 0.02064 -1.49491 D22 0.00011 0.00000 0.00000 -0.00003 -0.00003 0.00007 D23 -1.94180 -0.00021 0.00000 -0.01778 -0.01778 -1.95958 D24 1.73151 0.00005 0.00000 -0.00419 -0.00418 1.72733 D25 0.43831 0.00132 0.00000 0.00122 0.00124 0.43955 D26 -0.38517 -0.00103 0.00000 0.00406 0.00407 -0.38110 D27 1.63822 -0.00011 0.00000 -0.00020 -0.00020 1.63802 D28 -0.30369 -0.00032 0.00000 -0.01794 -0.01795 -0.32163 D29 -2.91356 -0.00005 0.00000 -0.00435 -0.00434 -2.91790 D30 2.07642 0.00121 0.00000 0.00106 0.00107 2.07750 D31 1.25295 -0.00114 0.00000 0.00390 0.00391 1.25685 D32 2.22850 0.00093 0.00000 0.01186 0.01186 2.24036 D33 -0.00016 0.00000 0.00000 0.00005 0.00005 -0.00011 D34 -2.02745 0.00047 0.00000 0.00598 0.00598 -2.02147 D35 -0.00017 0.00000 0.00000 0.00005 0.00005 -0.00012 D36 -2.22883 -0.00093 0.00000 -0.01176 -0.01176 -2.24059 D37 2.02706 -0.00046 0.00000 -0.00582 -0.00582 2.02124 D38 -2.02740 0.00046 0.00000 0.00593 0.00593 -2.02147 D39 2.02712 -0.00047 0.00000 -0.00588 -0.00588 2.02124 D40 -0.00018 0.00000 0.00000 0.00006 0.00006 -0.00012 D41 -0.00022 0.00000 0.00000 0.00007 0.00007 -0.00015 D42 0.00011 0.00000 0.00000 -0.00003 -0.00003 0.00007 D43 1.13049 -0.00004 0.00000 -0.01660 -0.01660 1.11389 D44 -1.63800 0.00011 0.00000 0.00013 0.00013 -1.63787 D45 0.38549 0.00103 0.00000 -0.00418 -0.00419 0.38130 D46 1.51588 0.00100 0.00000 -0.02074 -0.02076 1.49512 D47 -1.25262 0.00114 0.00000 -0.00401 -0.00402 -1.25665 D48 -0.43799 -0.00132 0.00000 -0.00134 -0.00135 -0.43935 D49 0.69239 -0.00135 0.00000 -0.01790 -0.01792 0.67447 D50 -2.07611 -0.00121 0.00000 -0.00118 -0.00119 -2.07729 D51 -1.73125 -0.00006 0.00000 0.00406 0.00405 -1.72721 D52 -0.60087 -0.00009 0.00000 -0.01250 -0.01252 -0.61339 D53 2.91382 0.00005 0.00000 0.00422 0.00421 2.91803 D54 1.94207 0.00021 0.00000 0.01763 0.01763 1.95970 D55 3.07245 0.00017 0.00000 0.00107 0.00106 3.07352 D56 0.30396 0.00031 0.00000 0.01780 0.01780 0.32175 D57 0.00010 0.00000 0.00000 -0.00003 -0.00003 0.00007 D58 -0.38513 -0.00103 0.00000 0.00402 0.00403 -0.38110 D59 1.73100 0.00005 0.00000 -0.00370 -0.00369 1.72731 D60 -1.94142 -0.00021 0.00000 -0.01815 -0.01815 -1.95956 D61 0.43823 0.00131 0.00000 0.00130 0.00132 0.43955 D62 -1.13021 0.00004 0.00000 0.01645 0.01646 -1.11375 D63 -1.51544 -0.00099 0.00000 0.02050 0.02052 -1.49493 D64 0.60068 0.00009 0.00000 0.01278 0.01280 0.61349 D65 -3.07173 -0.00017 0.00000 -0.00167 -0.00166 -3.07338 D66 -0.69208 0.00135 0.00000 0.01778 0.01781 -0.67428 D67 1.63828 -0.00010 0.00000 -0.00027 -0.00027 1.63801 D68 1.25304 -0.00113 0.00000 0.00378 0.00379 1.25684 D69 -2.91401 -0.00006 0.00000 -0.00393 -0.00392 -2.91794 D70 -0.30324 -0.00031 0.00000 -0.01838 -0.01838 -0.32162 D71 2.07640 0.00121 0.00000 0.00107 0.00108 2.07749 Item Value Threshold Converged? Maximum Force 0.012518 0.000450 NO RMS Force 0.002973 0.000300 NO Maximum Displacement 0.060752 0.001800 NO RMS Displacement 0.017530 0.001200 NO Predicted change in Energy=-2.445006D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.086191 1.218453 -0.177214 2 6 0 1.417666 0.000033 0.412266 3 6 0 1.086222 -1.218466 -0.177095 4 6 0 -1.086190 -1.218444 -0.177231 5 6 0 -1.417661 -0.000025 0.412275 6 6 0 -1.086227 1.218473 -0.177071 7 1 0 1.305839 2.145593 0.344366 8 1 0 1.599333 0.000092 1.487372 9 1 0 -1.599312 -0.000103 1.487384 10 1 0 -1.105745 1.298862 -1.260147 11 1 0 -1.305803 2.145540 0.344670 12 1 0 1.105589 1.298680 -1.260304 13 1 0 1.305817 -2.145537 0.344629 14 1 0 1.105759 -1.298838 -1.260175 15 1 0 -1.105625 -1.298646 -1.260326 16 1 0 -1.305849 -2.145592 0.344330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393524 0.000000 3 C 2.436919 1.393536 0.000000 4 C 3.264614 2.846311 2.172412 0.000000 5 C 2.846307 2.835327 2.846294 1.393533 0.000000 6 C 2.172418 2.846294 3.264691 2.436917 1.393527 7 H 1.086223 2.149545 3.411312 4.160603 3.467816 8 H 2.125692 1.090347 2.125705 3.386409 3.202825 9 H 3.386398 3.202816 3.386295 2.125698 1.090347 10 H 2.446179 3.294165 3.509225 2.740423 2.140419 11 H 2.617916 3.467715 4.160596 3.411304 2.149542 12 H 1.086231 2.140413 2.740391 3.508968 3.294078 13 H 3.411303 2.149548 1.086223 2.617927 3.467727 14 H 2.740427 2.140423 1.086234 2.446196 3.294185 15 H 3.508985 3.294105 2.446223 1.086234 2.140415 16 H 4.160608 3.467832 2.617910 1.086223 2.149552 6 7 8 9 10 6 C 0.000000 7 H 2.617906 0.000000 8 H 3.386304 2.448628 0.000000 9 H 2.125699 3.788193 3.198644 0.000000 10 H 1.086230 3.017806 4.068551 3.078936 0.000000 11 H 1.086223 2.611642 3.787945 2.448617 1.825465 12 H 2.446198 1.825467 3.078935 4.068552 2.211334 13 H 4.160603 4.291131 2.448620 3.787948 4.500536 14 H 3.509241 3.805087 3.078937 4.068563 3.411567 15 H 2.740384 4.500331 4.068582 3.078937 2.597508 16 H 3.411309 5.023464 3.788217 2.448636 3.805082 11 12 13 14 15 11 H 0.000000 12 H 3.017934 0.000000 13 H 5.023336 3.805067 0.000000 14 H 4.500544 2.597518 1.825465 0.000000 15 H 3.805062 3.411095 3.017973 2.211384 0.000000 16 H 4.291132 4.500322 2.611666 3.017828 1.825467 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 1.086123 -1.218509 0.177374 2 6 0 1.417666 -0.000107 -0.412106 3 6 0 1.086289 1.218411 0.177256 4 6 0 -1.086123 1.218508 0.177391 5 6 0 -1.417661 0.000108 -0.412115 6 6 0 -1.086294 -1.218409 0.177232 7 1 0 1.305721 -2.145661 -0.344205 8 1 0 1.599333 -0.000176 -1.487212 9 1 0 -1.599312 0.000196 -1.487224 10 1 0 -1.105817 -1.298797 1.260307 11 1 0 -1.305922 -2.145463 -0.344510 12 1 0 1.105517 -1.298737 1.260465 13 1 0 1.305936 2.145469 -0.344469 14 1 0 1.105831 1.298781 1.260336 15 1 0 -1.105553 1.298711 1.260486 16 1 0 -1.305731 2.145669 -0.344170 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4510929 3.6424996 2.3135203 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 226.1079452782 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=19758239. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.542972954 A.U. after 12 cycles Convg = 0.2569D-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= 7.41D-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 4.21D-08. Inverted reduced A of dimension 264 with in-core refinement. Isotropic polarizability for W= 0.000000 69.01 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 0.000419437 -0.000048810 0.000348212 2 6 0.001549263 -0.000004207 -0.000582457 3 6 0.000416022 0.000052953 0.000346365 4 6 -0.000417277 0.000052371 0.000347007 5 6 -0.001549194 -0.000002953 -0.000582665 6 6 -0.000417952 -0.000049165 0.000348044 7 1 0.000625001 0.000468927 0.000174216 8 1 -0.000025554 -0.000000008 0.000518304 9 1 0.000025284 0.000000271 0.000518274 10 1 -0.000238706 0.000058123 -0.000490525 11 1 -0.000626776 0.000469155 0.000173901 12 1 0.000239741 0.000058284 -0.000490520 13 1 0.000626327 -0.000469187 0.000174263 14 1 0.000237608 -0.000058249 -0.000488637 15 1 -0.000238615 -0.000058483 -0.000488511 16 1 -0.000624609 -0.000469021 0.000174728 ------------------------------------------------------------------- Cartesian Forces: Max 0.001549263 RMS 0.000478192 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000656965 RMS 0.000173383 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 0.01403 0.01432 Eigenvalues --- 0.01475 0.01586 0.01605 0.01655 0.02189 Eigenvalues --- 0.02318 0.03172 0.04369 0.05485 0.05803 Eigenvalues --- 0.07517 0.07547 0.08186 0.08619 0.08745 Eigenvalues --- 0.09467 0.09530 0.09570 0.26553 0.27142 Eigenvalues --- 0.27196 0.27239 0.27720 0.28251 0.30237 Eigenvalues --- 0.30979 0.34476 0.34999 0.35538 0.36597 Eigenvalues --- 0.38184 0.50412 Eigenvectors required to have negative eigenvalues: R10 R2 R16 R5 R14 1 -0.33986 0.33985 -0.23357 0.23356 -0.23355 R22 R13 R25 R17 R4 1 0.23355 -0.13473 0.13471 -0.13471 0.13470 RFO step: Lambda0=1.113159044D-11 Lambda=-2.23460838D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00903995 RMS(Int)= 0.00004484 Iteration 2 RMS(Cart)= 0.00003199 RMS(Int)= 0.00003128 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003128 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63338 0.00051 0.00000 -0.00043 -0.00043 2.63295 R2 4.10527 0.00027 0.00000 0.05828 0.05828 4.16355 R3 2.05266 0.00032 0.00000 0.00144 0.00137 2.05403 R4 4.62261 0.00032 0.00000 0.03783 0.03782 4.66043 R5 4.94715 0.00050 0.00000 0.06215 0.06220 5.00934 R6 2.05268 0.00029 0.00000 0.00118 0.00116 2.05384 R7 2.63340 0.00050 0.00000 -0.00045 -0.00045 2.63295 R8 5.35799 0.00066 0.00000 0.03780 0.03782 5.39581 R9 2.06046 0.00051 0.00000 0.00148 0.00148 2.06193 R10 4.10526 0.00027 0.00000 0.05829 0.05829 4.16355 R11 2.05266 0.00032 0.00000 0.00144 0.00137 2.05403 R12 2.05268 0.00029 0.00000 0.00117 0.00115 2.05384 R13 4.62269 0.00032 0.00000 0.03775 0.03775 4.66044 R14 4.94713 0.00050 0.00000 0.06216 0.06220 5.00933 R15 2.63340 0.00050 0.00000 -0.00044 -0.00045 2.63295 R16 4.94716 0.00050 0.00000 0.06213 0.06218 5.00934 R17 4.62264 0.00032 0.00000 0.03780 0.03779 4.66043 R18 2.05269 0.00029 0.00000 0.00117 0.00115 2.05384 R19 2.05266 0.00032 0.00000 0.00144 0.00137 2.05403 R20 2.63338 0.00051 0.00000 -0.00043 -0.00043 2.63295 R21 2.06046 0.00051 0.00000 0.00148 0.00148 2.06193 R22 4.94712 0.00050 0.00000 0.06217 0.06221 5.00933 R23 2.05268 0.00029 0.00000 0.00118 0.00116 2.05384 R24 2.05266 0.00032 0.00000 0.00144 0.00137 2.05403 R25 4.62264 0.00033 0.00000 0.03780 0.03779 4.66044 A1 1.81095 0.00003 0.00000 -0.00396 -0.00395 1.80699 A2 2.08871 0.00002 0.00000 0.00074 0.00074 2.08946 A3 2.01435 0.00004 0.00000 -0.00548 -0.00546 2.00889 A4 2.02934 0.00005 0.00000 -0.00578 -0.00577 2.02357 A5 2.07387 0.00001 0.00000 0.00178 0.00176 2.07563 A6 1.94520 0.00002 0.00000 0.00326 0.00326 1.94845 A7 1.35592 0.00002 0.00000 0.01056 0.01052 1.36643 A8 1.99559 -0.00005 0.00000 0.00125 0.00122 1.99682 A9 0.73456 0.00003 0.00000 -0.00769 -0.00765 0.72691 A10 1.12868 -0.00006 0.00000 -0.00451 -0.00452 1.12417 A11 1.76088 -0.00004 0.00000 -0.00991 -0.00992 1.75095 A12 2.12827 0.00004 0.00000 0.00531 0.00531 2.13358 A13 1.33065 -0.00003 0.00000 0.00396 0.00395 1.33460 A14 2.04506 -0.00003 0.00000 -0.00054 -0.00058 2.04449 A15 1.33063 -0.00003 0.00000 0.00397 0.00396 1.33460 A16 2.04507 -0.00003 0.00000 -0.00054 -0.00058 2.04449 A17 1.73819 0.00000 0.00000 0.00397 0.00399 1.74217 A18 1.81096 0.00003 0.00000 -0.00397 -0.00397 1.80699 A19 2.08870 0.00002 0.00000 0.00075 0.00075 2.08945 A20 2.07387 0.00001 0.00000 0.00179 0.00176 2.07563 A21 2.01424 0.00004 0.00000 -0.00538 -0.00536 2.00888 A22 2.02946 0.00005 0.00000 -0.00589 -0.00588 2.02359 A23 1.99559 -0.00005 0.00000 0.00125 0.00123 1.99682 A24 1.94535 0.00002 0.00000 0.00313 0.00312 1.94847 A25 1.35595 0.00002 0.00000 0.01054 0.01049 1.36644 A26 1.12869 -0.00006 0.00000 -0.00452 -0.00453 1.12416 A27 1.76077 -0.00004 0.00000 -0.00982 -0.00983 1.75094 A28 0.73456 0.00003 0.00000 -0.00768 -0.00764 0.72692 A29 1.81094 0.00003 0.00000 -0.00396 -0.00395 1.80699 A30 2.02934 0.00005 0.00000 -0.00577 -0.00577 2.02357 A31 2.01435 0.00004 0.00000 -0.00548 -0.00546 2.00889 A32 2.07386 0.00001 0.00000 0.00180 0.00177 2.07563 A33 2.08871 0.00002 0.00000 0.00074 0.00074 2.08945 A34 0.73456 0.00003 0.00000 -0.00768 -0.00764 0.72691 A35 1.76090 -0.00004 0.00000 -0.00994 -0.00995 1.75096 A36 1.35593 0.00002 0.00000 0.01054 0.01050 1.36643 A37 1.12872 -0.00006 0.00000 -0.00454 -0.00455 1.12417 A38 1.94521 0.00002 0.00000 0.00325 0.00325 1.94845 A39 1.99559 -0.00005 0.00000 0.00125 0.00123 1.99682 A40 1.33065 -0.00003 0.00000 0.00396 0.00395 1.33460 A41 1.33064 -0.00003 0.00000 0.00397 0.00396 1.33460 A42 1.73818 0.00000 0.00000 0.00398 0.00400 1.74217 A43 2.12827 0.00004 0.00000 0.00531 0.00532 2.13358 A44 2.04506 -0.00003 0.00000 -0.00053 -0.00057 2.04449 A45 2.04507 -0.00003 0.00000 -0.00054 -0.00058 2.04449 A46 1.81096 0.00003 0.00000 -0.00397 -0.00396 1.80699 A47 2.02946 0.00005 0.00000 -0.00588 -0.00587 2.02359 A48 2.07388 0.00001 0.00000 0.00178 0.00175 2.07563 A49 2.08870 0.00002 0.00000 0.00074 0.00075 2.08945 A50 2.01424 0.00004 0.00000 -0.00538 -0.00536 2.00888 A51 1.76075 -0.00004 0.00000 -0.00980 -0.00981 1.75094 A52 1.35593 0.00002 0.00000 0.01055 0.01051 1.36644 A53 0.73456 0.00003 0.00000 -0.00769 -0.00765 0.72692 A54 1.99559 -0.00005 0.00000 0.00125 0.00122 1.99682 A55 1.12867 -0.00006 0.00000 -0.00450 -0.00451 1.12416 A56 1.94533 0.00002 0.00000 0.00314 0.00314 1.94847 D1 1.11388 -0.00008 0.00000 0.00531 0.00531 1.11919 D2 0.00007 0.00000 0.00000 -0.00006 -0.00006 0.00001 D3 -1.63788 0.00001 0.00000 -0.00669 -0.00670 -1.64459 D4 3.07350 0.00000 0.00000 0.00891 0.00893 3.08243 D5 1.95969 0.00008 0.00000 0.00354 0.00356 1.96324 D6 0.32173 0.00008 0.00000 -0.00309 -0.00309 0.31864 D7 0.67446 -0.00012 0.00000 0.00968 0.00966 0.68412 D8 -0.43935 -0.00004 0.00000 0.00431 0.00429 -0.43507 D9 -2.07731 -0.00003 0.00000 -0.00232 -0.00235 -2.07966 D10 1.49511 -0.00007 0.00000 -0.00139 -0.00130 1.49381 D11 0.38130 0.00002 0.00000 -0.00675 -0.00667 0.37463 D12 -1.25665 0.00002 0.00000 -0.01338 -0.01332 -1.26997 D13 -0.61337 -0.00007 0.00000 0.01683 0.01683 -0.59654 D14 -1.72718 0.00001 0.00000 0.01147 0.01146 -1.71572 D15 2.91805 0.00002 0.00000 0.00484 0.00482 2.92287 D16 -0.00015 0.00000 0.00000 0.00013 0.00013 -0.00002 D17 -1.11374 0.00008 0.00000 -0.00543 -0.00543 -1.11918 D18 -3.07340 0.00000 0.00000 -0.00900 -0.00902 -3.08242 D19 0.61352 0.00007 0.00000 -0.01697 -0.01696 0.59655 D20 -0.67427 0.00012 0.00000 -0.00984 -0.00983 -0.68409 D21 -1.49491 0.00007 0.00000 0.00121 0.00113 -1.49379 D22 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00001 D23 -1.95958 -0.00008 0.00000 -0.00363 -0.00365 -1.96323 D24 1.72733 -0.00001 0.00000 -0.01160 -0.01160 1.71574 D25 0.43955 0.00004 0.00000 -0.00448 -0.00446 0.43509 D26 -0.38110 -0.00002 0.00000 0.00657 0.00649 -0.37460 D27 1.63802 -0.00001 0.00000 0.00657 0.00658 1.64461 D28 -0.32163 -0.00009 0.00000 0.00300 0.00300 -0.31864 D29 -2.91790 -0.00002 0.00000 -0.00497 -0.00495 -2.92285 D30 2.07750 0.00003 0.00000 0.00215 0.00219 2.07969 D31 1.25685 -0.00002 0.00000 0.01321 0.01314 1.26999 D32 2.24036 0.00007 0.00000 0.00217 0.00221 2.24257 D33 -0.00011 0.00000 0.00000 0.00010 0.00010 -0.00001 D34 -2.02147 0.00004 0.00000 0.00114 0.00116 -2.02032 D35 -0.00012 0.00000 0.00000 0.00010 0.00010 -0.00001 D36 -2.24059 -0.00007 0.00000 -0.00198 -0.00201 -2.24260 D37 2.02124 -0.00004 0.00000 -0.00093 -0.00095 2.02029 D38 -2.02147 0.00004 0.00000 0.00114 0.00115 -2.02032 D39 2.02124 -0.00004 0.00000 -0.00094 -0.00096 2.02029 D40 -0.00012 0.00000 0.00000 0.00010 0.00010 -0.00002 D41 -0.00015 0.00000 0.00000 0.00013 0.00013 -0.00002 D42 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00001 D43 1.11389 -0.00008 0.00000 0.00530 0.00530 1.11919 D44 -1.63787 0.00001 0.00000 -0.00670 -0.00671 -1.64459 D45 0.38130 0.00002 0.00000 -0.00675 -0.00667 0.37463 D46 1.49512 -0.00007 0.00000 -0.00139 -0.00131 1.49381 D47 -1.25665 0.00002 0.00000 -0.01339 -0.01332 -1.26997 D48 -0.43935 -0.00004 0.00000 0.00430 0.00428 -0.43507 D49 0.67447 -0.00012 0.00000 0.00967 0.00965 0.68412 D50 -2.07729 -0.00003 0.00000 -0.00233 -0.00237 -2.07966 D51 -1.72721 0.00001 0.00000 0.01149 0.01148 -1.71572 D52 -0.61339 -0.00007 0.00000 0.01685 0.01685 -0.59654 D53 2.91803 0.00002 0.00000 0.00486 0.00483 2.92287 D54 1.95970 0.00008 0.00000 0.00352 0.00354 1.96324 D55 3.07352 0.00000 0.00000 0.00889 0.00891 3.08243 D56 0.32175 0.00008 0.00000 -0.00311 -0.00311 0.31865 D57 0.00007 0.00000 0.00000 -0.00006 -0.00006 0.00001 D58 -0.38110 -0.00002 0.00000 0.00658 0.00650 -0.37460 D59 1.72731 -0.00001 0.00000 -0.01158 -0.01157 1.71574 D60 -1.95956 -0.00008 0.00000 -0.00365 -0.00367 -1.96323 D61 0.43955 0.00004 0.00000 -0.00448 -0.00446 0.43509 D62 -1.11375 0.00008 0.00000 -0.00542 -0.00542 -1.11918 D63 -1.49493 0.00007 0.00000 0.00122 0.00114 -1.49379 D64 0.61349 0.00007 0.00000 -0.01694 -0.01693 0.59655 D65 -3.07338 0.00000 0.00000 -0.00901 -0.00903 -3.08242 D66 -0.67428 0.00012 0.00000 -0.00984 -0.00982 -0.68409 D67 1.63801 -0.00001 0.00000 0.00658 0.00659 1.64460 D68 1.25684 -0.00002 0.00000 0.01322 0.01316 1.26999 D69 -2.91794 -0.00002 0.00000 -0.00494 -0.00492 -2.92285 D70 -0.32162 -0.00009 0.00000 0.00299 0.00299 -0.31863 D71 2.07749 0.00003 0.00000 0.00216 0.00220 2.07969 Item Value Threshold Converged? Maximum Force 0.000657 0.000450 NO RMS Force 0.000173 0.000300 YES Maximum Displacement 0.039214 0.001800 NO RMS Displacement 0.009046 0.001200 NO Predicted change in Energy=-1.156350D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.101619 1.220058 -0.176670 2 6 0 1.427671 0.000013 0.411934 3 6 0 1.101637 -1.220038 -0.176673 4 6 0 -1.101619 -1.220047 -0.176684 5 6 0 -1.427668 -0.000011 0.411943 6 6 0 -1.101638 1.220049 -0.176645 7 1 0 1.326532 2.146970 0.344580 8 1 0 1.613756 0.000014 1.487077 9 1 0 -1.613746 -0.000030 1.487087 10 1 0 -1.112212 1.300314 -1.260470 11 1 0 -1.326554 2.146949 0.344625 12 1 0 1.112171 1.300304 -1.260496 13 1 0 1.326557 -2.146946 0.344580 14 1 0 1.112206 -1.300284 -1.260499 15 1 0 -1.112180 -1.300273 -1.260511 16 1 0 -1.326529 -2.146967 0.344551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393297 0.000000 3 C 2.440096 1.393298 0.000000 4 C 3.287608 2.869202 2.203256 0.000000 5 C 2.869203 2.855339 2.869202 1.393297 0.000000 6 C 2.203257 2.869202 3.287620 2.440096 1.393297 7 H 1.086946 2.150393 3.414531 4.183830 3.492804 8 H 2.125758 1.091128 2.125759 3.410265 3.225860 9 H 3.410265 3.225860 3.410252 2.125758 1.091128 10 H 2.466194 3.307374 3.525325 2.743523 2.141803 11 H 2.650830 3.492796 4.183834 3.414530 2.150393 12 H 1.086844 2.141803 2.743520 3.525291 3.307363 13 H 3.414530 2.150393 1.086946 2.650829 3.492796 14 H 2.743524 2.141803 1.086844 2.466194 3.307375 15 H 3.525293 3.307365 2.466198 1.086844 2.141803 16 H 4.183830 3.492804 2.650823 1.086946 2.150393 6 7 8 9 10 6 C 0.000000 7 H 2.650824 0.000000 8 H 3.410253 2.448922 0.000000 9 H 2.125759 3.815778 3.227502 0.000000 10 H 1.086844 3.039817 4.082976 3.080827 0.000000 11 H 1.086946 2.653087 3.815751 2.448922 1.827310 12 H 2.466197 1.827310 3.080827 4.082977 2.224384 13 H 4.183834 4.293916 2.448922 3.815750 4.517453 14 H 3.525326 3.808644 3.080827 4.082977 3.422155 15 H 2.743520 4.517424 4.082978 3.080827 2.600587 16 H 3.414531 5.047438 3.815779 2.448922 3.808644 11 12 13 14 15 11 H 0.000000 12 H 3.039836 0.000000 13 H 5.047428 3.808643 0.000000 14 H 4.517453 2.600587 1.827310 0.000000 15 H 3.808642 3.422095 3.039837 2.224386 0.000000 16 H 4.293916 4.517423 2.653086 3.039817 1.827310 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 1.101612 -1.220060 0.176969 2 6 0 1.427671 -0.000016 -0.411635 3 6 0 1.101643 1.220036 0.176972 4 6 0 -1.101612 1.220057 0.176983 5 6 0 -1.427668 0.000023 -0.411644 6 6 0 -1.101645 -1.220039 0.176944 7 1 0 1.326520 -2.146973 -0.344281 8 1 0 1.613756 -0.000018 -1.486778 9 1 0 -1.613746 0.000043 -1.486788 10 1 0 -1.112220 -1.300303 1.260769 11 1 0 -1.326566 -2.146937 -0.344326 12 1 0 1.112164 -1.300305 1.260795 13 1 0 1.326568 2.146943 -0.344281 14 1 0 1.112213 1.300282 1.260798 15 1 0 -1.112173 1.300284 1.260810 16 1 0 -1.326518 2.146978 -0.344252 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4427902 3.5739734 2.2832049 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 225.2290671279 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=19758239. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543092124 A.U. after 11 cycles Convg = 0.1219D-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. 21 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 4.18D-08. Inverted reduced A of dimension 264 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 0.000065311 -0.000005911 -0.000017083 2 6 0.000080468 -0.000000024 0.000026590 3 6 0.000065136 0.000006204 -0.000017504 4 6 -0.000065158 0.000005846 -0.000017137 5 6 -0.000080476 0.000000111 0.000026582 6 6 -0.000065281 -0.000006256 -0.000017422 7 1 0.000042561 0.000021864 0.000013967 8 1 0.000002052 -0.000000050 0.000001983 9 1 -0.000002060 0.000000051 0.000001983 10 1 -0.000016863 -0.000000386 -0.000011014 11 1 -0.000042596 0.000021905 0.000014029 12 1 0.000017004 -0.000000400 -0.000011019 13 1 0.000042571 -0.000021893 0.000014024 14 1 0.000016812 0.000000388 -0.000010975 15 1 -0.000016937 0.000000405 -0.000010967 16 1 -0.000042546 -0.000021854 0.000013963 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080476 RMS 0.000030384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000055545 RMS 0.000010190 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 --- -0.01502 0.00192 0.00356 0.00501 0.00610 Eigenvalues --- 0.01026 0.01127 0.01225 0.01357 0.01398 Eigenvalues --- 0.01435 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 0.30225 Eigenvalues --- 0.30992 0.34388 0.34850 0.35582 0.36689 Eigenvalues --- 0.38195 0.50500 Eigenvectors required to have negative eigenvalues: R10 R2 R16 R5 R14 1 -0.33995 0.33994 -0.23840 0.23840 -0.23840 R22 R13 R25 R17 R4 1 0.23840 -0.13660 0.13660 -0.13660 0.13660 RFO step: Lambda0=2.062178553D-13 Lambda=-1.89256607D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00090822 RMS(Int)= 0.00000058 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000042 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 4.16355 0.00003 0.00000 0.00664 0.00664 4.17019 R3 2.05403 0.00001 0.00000 0.00006 0.00006 2.05409 R4 4.66043 0.00002 0.00000 0.00435 0.00435 4.66478 R5 5.00934 0.00004 0.00000 0.00644 0.00644 5.01578 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 5.39581 0.00006 0.00000 0.00313 0.00313 5.39894 R9 2.06193 0.00000 0.00000 -0.00001 -0.00001 2.06192 R10 4.16355 0.00003 0.00000 0.00664 0.00664 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 4.66044 0.00002 0.00000 0.00434 0.00434 4.66478 R14 5.00933 0.00004 0.00000 0.00645 0.00645 5.01578 R15 2.63295 0.00002 0.00000 -0.00014 -0.00014 2.63281 R16 5.00934 0.00004 0.00000 0.00644 0.00644 5.01578 R17 4.66043 0.00002 0.00000 0.00435 0.00435 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 5.00933 0.00004 0.00000 0.00645 0.00645 5.01578 R23 2.05384 0.00000 0.00000 0.00000 0.00000 2.05384 R24 2.05403 0.00001 0.00000 0.00006 0.00006 2.05409 R25 4.66044 0.00002 0.00000 0.00434 0.00434 4.66478 A1 1.80699 0.00000 0.00000 -0.00067 -0.00067 1.80632 A2 2.08946 0.00000 0.00000 0.00014 0.00014 2.08959 A3 2.00889 0.00000 0.00000 -0.00082 -0.00082 2.00808 A4 2.02357 0.00000 0.00000 -0.00090 -0.00090 2.02267 A5 2.07563 0.00000 0.00000 0.00026 0.00026 2.07589 A6 1.94845 0.00000 0.00000 0.00010 0.00010 1.94856 A7 1.36643 0.00000 0.00000 0.00077 0.00077 1.36720 A8 1.99682 0.00000 0.00000 0.00031 0.00031 1.99712 A9 0.72691 0.00000 0.00000 -0.00080 -0.00080 0.72611 A10 1.12417 0.00000 0.00000 -0.00042 -0.00042 1.12374 A11 1.75095 0.00000 0.00000 -0.00100 -0.00100 1.74996 A12 2.13358 -0.00001 0.00000 0.00043 0.00043 2.13401 A13 1.33460 0.00000 0.00000 0.00067 0.00067 1.33527 A14 2.04449 0.00000 0.00000 0.00011 0.00011 2.04459 A15 1.33460 0.00000 0.00000 0.00067 0.00067 1.33527 A16 2.04449 0.00000 0.00000 0.00010 0.00010 2.04459 A17 1.74217 0.00000 0.00000 0.00038 0.00038 1.74256 A18 1.80699 0.00000 0.00000 -0.00067 -0.00067 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 2.00888 0.00000 0.00000 -0.00080 -0.00080 2.00807 A22 2.02359 0.00000 0.00000 -0.00091 -0.00091 2.02267 A23 1.99682 0.00000 0.00000 0.00031 0.00031 1.99712 A24 1.94847 0.00000 0.00000 0.00008 0.00008 1.94856 A25 1.36644 0.00000 0.00000 0.00076 0.00076 1.36720 A26 1.12416 0.00000 0.00000 -0.00042 -0.00042 1.12374 A27 1.75094 0.00000 0.00000 -0.00098 -0.00098 1.74996 A28 0.72692 0.00000 0.00000 -0.00080 -0.00080 0.72611 A29 1.80699 0.00000 0.00000 -0.00067 -0.00067 1.80632 A30 2.02357 0.00000 0.00000 -0.00090 -0.00090 2.02267 A31 2.00889 0.00000 0.00000 -0.00082 -0.00082 2.00808 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 0.72691 0.00000 0.00000 -0.00080 -0.00080 0.72611 A35 1.75096 0.00000 0.00000 -0.00100 -0.00100 1.74996 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 1.94845 0.00000 0.00000 0.00010 0.00010 1.94856 A39 1.99682 0.00000 0.00000 0.00031 0.00031 1.99712 A40 1.33460 0.00000 0.00000 0.00067 0.00067 1.33527 A41 1.33460 0.00000 0.00000 0.00067 0.00067 1.33527 A42 1.74217 0.00000 0.00000 0.00038 0.00038 1.74256 A43 2.13358 -0.00001 0.00000 0.00043 0.00043 2.13401 A44 2.04449 0.00000 0.00000 0.00011 0.00011 2.04459 A45 2.04449 0.00000 0.00000 0.00010 0.00010 2.04459 A46 1.80699 0.00000 0.00000 -0.00067 -0.00067 1.80632 A47 2.02359 0.00000 0.00000 -0.00091 -0.00091 2.02267 A48 2.07563 0.00000 0.00000 0.00026 0.00026 2.07589 A49 2.08945 0.00000 0.00000 0.00014 0.00014 2.08959 A50 2.00888 0.00000 0.00000 -0.00080 -0.00080 2.00807 A51 1.75094 0.00000 0.00000 -0.00098 -0.00098 1.74996 A52 1.36644 0.00000 0.00000 0.00076 0.00076 1.36720 A53 0.72692 0.00000 0.00000 -0.00080 -0.00080 0.72611 A54 1.99682 0.00000 0.00000 0.00031 0.00031 1.99712 A55 1.12416 0.00000 0.00000 -0.00042 -0.00042 1.12374 A56 1.94847 0.00000 0.00000 0.00009 0.00009 1.94856 D1 1.11919 0.00000 0.00000 0.00118 0.00118 1.12037 D2 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D3 -1.64459 0.00000 0.00000 -0.00076 -0.00076 -1.64535 D4 3.08243 0.00000 0.00000 0.00102 0.00102 3.08344 D5 1.96324 0.00000 0.00000 -0.00017 -0.00017 1.96307 D6 0.31864 0.00000 0.00000 -0.00092 -0.00092 0.31772 D7 0.68412 0.00000 0.00000 0.00176 0.00176 0.68588 D8 -0.43507 0.00000 0.00000 0.00057 0.00057 -0.43449 D9 -2.07966 0.00000 0.00000 -0.00018 -0.00018 -2.07984 D10 1.49381 0.00000 0.00000 0.00051 0.00051 1.49432 D11 0.37463 0.00000 0.00000 -0.00068 -0.00068 0.37395 D12 -1.26997 0.00000 0.00000 -0.00143 -0.00143 -1.27140 D13 -0.59654 0.00000 0.00000 0.00254 0.00254 -0.59400 D14 -1.71572 0.00000 0.00000 0.00135 0.00135 -1.71437 D15 2.92287 0.00000 0.00000 0.00060 0.00060 2.92347 D16 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D17 -1.11918 0.00000 0.00000 -0.00120 -0.00120 -1.12037 D18 -3.08242 0.00000 0.00000 -0.00103 -0.00103 -3.08344 D19 0.59655 0.00000 0.00000 -0.00256 -0.00256 0.59400 D20 -0.68409 0.00000 0.00000 -0.00179 -0.00178 -0.68588 D21 -1.49379 0.00000 0.00000 -0.00053 -0.00053 -1.49432 D22 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D23 -1.96323 0.00000 0.00000 0.00016 0.00016 -1.96307 D24 1.71574 0.00000 0.00000 -0.00137 -0.00137 1.71437 D25 0.43509 0.00000 0.00000 -0.00060 -0.00060 0.43449 D26 -0.37460 0.00000 0.00000 0.00066 0.00066 -0.37394 D27 1.64461 0.00000 0.00000 0.00074 0.00074 1.64535 D28 -0.31864 0.00000 0.00000 0.00092 0.00092 -0.31772 D29 -2.92285 0.00000 0.00000 -0.00061 -0.00061 -2.92347 D30 2.07969 0.00000 0.00000 0.00016 0.00016 2.07984 D31 1.26999 0.00000 0.00000 0.00141 0.00141 1.27140 D32 2.24257 -0.00001 0.00000 -0.00017 -0.00016 2.24240 D33 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D34 -2.02032 0.00000 0.00000 -0.00007 -0.00007 -2.02039 D35 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D36 -2.24260 0.00001 0.00000 0.00019 0.00019 -2.24240 D37 2.02029 0.00000 0.00000 0.00010 0.00010 2.02039 D38 -2.02032 0.00000 0.00000 -0.00007 -0.00007 -2.02039 D39 2.02029 0.00000 0.00000 0.00010 0.00010 2.02039 D40 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D41 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D42 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D43 1.11919 0.00000 0.00000 0.00118 0.00118 1.12037 D44 -1.64459 0.00000 0.00000 -0.00076 -0.00076 -1.64535 D45 0.37463 0.00000 0.00000 -0.00068 -0.00068 0.37395 D46 1.49381 0.00000 0.00000 0.00051 0.00051 1.49432 D47 -1.26997 0.00000 0.00000 -0.00143 -0.00143 -1.27140 D48 -0.43507 0.00000 0.00000 0.00057 0.00057 -0.43449 D49 0.68412 0.00000 0.00000 0.00176 0.00176 0.68588 D50 -2.07966 0.00000 0.00000 -0.00018 -0.00018 -2.07984 D51 -1.71572 0.00000 0.00000 0.00135 0.00135 -1.71437 D52 -0.59654 0.00000 0.00000 0.00254 0.00254 -0.59400 D53 2.92287 0.00000 0.00000 0.00060 0.00060 2.92347 D54 1.96324 0.00000 0.00000 -0.00017 -0.00017 1.96307 D55 3.08243 0.00000 0.00000 0.00102 0.00102 3.08344 D56 0.31865 0.00000 0.00000 -0.00093 -0.00093 0.31772 D57 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D58 -0.37460 0.00000 0.00000 0.00066 0.00066 -0.37394 D59 1.71574 0.00000 0.00000 -0.00136 -0.00136 1.71437 D60 -1.96323 0.00000 0.00000 0.00016 0.00016 -1.96307 D61 0.43509 0.00000 0.00000 -0.00060 -0.00060 0.43449 D62 -1.11918 0.00000 0.00000 -0.00120 -0.00120 -1.12037 D63 -1.49379 0.00000 0.00000 -0.00053 -0.00053 -1.49432 D64 0.59655 0.00000 0.00000 -0.00255 -0.00255 0.59400 D65 -3.08242 0.00000 0.00000 -0.00103 -0.00103 -3.08344 D66 -0.68409 0.00000 0.00000 -0.00178 -0.00178 -0.68588 D67 1.64460 0.00000 0.00000 0.00074 0.00074 1.64535 D68 1.26999 0.00000 0.00000 0.00141 0.00141 1.27140 D69 -2.92285 0.00000 0.00000 -0.00061 -0.00061 -2.92347 D70 -0.31863 0.00000 0.00000 0.00091 0.00091 -0.31772 D71 2.07969 0.00000 0.00000 0.00016 0.00016 2.07984 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.003733 0.001800 NO RMS Displacement 0.000908 0.001200 YES Predicted change in Energy=-9.462827D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.103376 1.220143 -0.176679 2 6 0 1.428499 0.000011 0.412090 3 6 0 1.103393 -1.220117 -0.176699 4 6 0 -1.103376 -1.220131 -0.176693 5 6 0 -1.428495 -0.000009 0.412099 6 6 0 -1.103393 1.220128 -0.176671 7 1 0 1.328503 2.147061 0.344535 8 1 0 1.614996 0.000004 1.487157 9 1 0 -1.614986 -0.000020 1.487167 10 1 0 -1.113008 1.300201 -1.260517 11 1 0 -1.328530 2.147042 0.344545 12 1 0 1.112981 1.300215 -1.260526 13 1 0 1.328532 -2.147039 0.344501 14 1 0 1.113000 -1.300171 -1.260547 15 1 0 -1.112988 -1.300184 -1.260541 16 1 0 -1.328500 -2.147058 0.344507 --------------------------------------------------------------------- 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 3.290090 2.871550 2.206769 0.000000 5 C 2.871551 2.856994 2.871551 1.393225 0.000000 6 C 2.206769 2.871551 3.290091 2.440260 1.393225 7 H 1.086979 2.150439 3.414710 4.186132 3.495070 8 H 2.125758 1.091124 2.125758 3.412722 3.227784 9 H 3.412722 3.227784 3.412722 2.125758 1.091123 10 H 2.468496 3.308680 3.526910 2.743509 2.141897 11 H 2.654238 3.495070 4.186132 3.414710 2.150439 12 H 1.086843 2.141897 2.743509 3.526908 3.308679 13 H 3.414710 2.150439 1.086979 2.654238 3.495070 14 H 2.743509 2.141897 1.086843 2.468496 3.308680 15 H 3.526908 3.308679 2.468495 1.086843 2.141897 16 H 4.186132 3.495070 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 3.818336 3.229982 0.000000 10 H 1.086843 3.042094 4.084389 3.080962 0.000000 11 H 1.086979 2.657032 3.818335 2.448983 1.827517 12 H 2.468495 1.827517 3.080962 4.084388 2.225989 13 H 4.186132 4.294100 2.448983 3.818335 4.518923 14 H 3.526910 3.808692 3.080962 4.084389 3.423017 15 H 2.743509 4.518921 4.084388 3.080962 2.600385 16 H 3.414710 5.049665 3.818336 2.448983 3.808692 11 12 13 14 15 11 H 0.000000 12 H 3.042095 0.000000 13 H 5.049665 3.808692 0.000000 14 H 4.518923 2.600385 1.827517 0.000000 15 H 3.808692 3.423012 3.042095 2.225989 0.000000 16 H 4.294100 4.518921 2.657032 3.042094 1.827517 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 1.103382 -1.220133 0.177004 2 6 0 1.428498 0.000001 -0.411765 3 6 0 1.103386 1.220127 0.177024 4 6 0 -1.103383 1.220130 0.177018 5 6 0 -1.428496 0.000006 -0.411774 6 6 0 -1.103387 -1.220130 0.176996 7 1 0 1.328514 -2.147049 -0.344209 8 1 0 1.614996 0.000010 -1.486832 9 1 0 -1.614986 0.000015 -1.486842 10 1 0 -1.113001 -1.300203 1.260843 11 1 0 -1.328518 -2.147045 -0.344220 12 1 0 1.112988 -1.300204 1.260851 13 1 0 1.328520 2.147051 -0.344175 14 1 0 1.112993 1.300181 1.260872 15 1 0 -1.112996 1.300183 1.260866 16 1 0 -1.328512 2.147055 -0.344181 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4422364 3.5668343 2.2802265 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 225.1435071656 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=19758239. SCF Done: E(RB3LYP) = -234.543093073 A.U. after 7 cycles Convg = 0.3442D-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 0.000000168 0.000000086 -0.000000189 2 6 0.000000937 0.000000029 0.000000416 3 6 0.000000179 -0.000000076 -0.000000208 4 6 -0.000000166 -0.000000093 -0.000000194 5 6 -0.000000940 0.000000017 0.000000417 6 6 -0.000000178 0.000000075 -0.000000205 7 1 0.000000254 0.000000209 0.000000150 8 1 -0.000000024 0.000000000 0.000000004 9 1 0.000000024 -0.000000007 0.000000004 10 1 -0.000000149 -0.000000009 -0.000000161 11 1 -0.000000249 0.000000212 0.000000153 12 1 0.000000175 -0.000000003 -0.000000161 13 1 0.000000251 -0.000000225 0.000000159 14 1 0.000000149 0.000000006 -0.000000169 15 1 -0.000000175 0.000000001 -0.000000171 16 1 -0.000000258 -0.000000222 0.000000155 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000940 RMS 0.000000257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000474 RMS 0.000000096 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 R16 R5 R14 1 -0.33993 0.33993 -0.23886 0.23886 -0.23886 R22 R25 R17 R13 R4 1 0.23886 0.13682 -0.13682 -0.13682 0.13682 RFO step: Lambda0=4.770489559D-17 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000495 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 4.66478 0.00000 0.00000 0.00002 0.00002 4.66481 R5 5.01578 0.00000 0.00000 0.00003 0.00003 5.01582 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 0.00003 0.00003 5.01582 R17 4.66478 0.00000 0.00000 0.00002 0.00002 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 2.05384 0.00000 0.00000 0.00000 0.00000 2.05384 R24 2.05409 0.00000 0.00000 0.00000 0.00000 2.05409 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 2.00808 0.00000 0.00000 0.00000 0.00000 2.00807 A4 2.02267 0.00000 0.00000 0.00000 0.00000 2.02267 A5 2.07589 0.00000 0.00000 0.00000 0.00000 2.07589 A6 1.94856 0.00000 0.00000 0.00000 0.00000 1.94856 A7 1.36720 0.00000 0.00000 0.00000 0.00000 1.36721 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 1.12374 0.00000 0.00000 0.00000 0.00000 1.12374 A11 1.74996 0.00000 0.00000 0.00000 0.00000 1.74995 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 2.00807 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 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 2.00808 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 1.74996 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 1.33528 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 2.07589 0.00000 0.00000 0.00000 0.00000 2.07589 A49 2.08959 0.00000 0.00000 0.00000 0.00000 2.08959 A50 2.00807 0.00000 0.00000 0.00000 0.00000 2.00807 A51 1.74996 0.00000 0.00000 0.00000 0.00000 1.74995 A52 1.36720 0.00000 0.00000 0.00000 0.00000 1.36721 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 1.12374 0.00000 0.00000 0.00000 0.00000 1.12374 A56 1.94856 0.00000 0.00000 0.00000 0.00000 1.94856 D1 1.12037 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 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 0.68588 0.00000 0.00000 0.00001 0.00001 0.68589 D8 -0.43449 0.00000 0.00000 0.00000 0.00000 -0.43449 D9 -2.07984 0.00000 0.00000 0.00000 0.00000 -2.07984 D10 1.49432 0.00000 0.00000 0.00000 0.00000 1.49432 D11 0.37395 0.00000 0.00000 0.00000 0.00000 0.37394 D12 -1.27140 0.00000 0.00000 -0.00001 -0.00001 -1.27141 D13 -0.59400 0.00000 0.00000 0.00001 0.00001 -0.59399 D14 -1.71437 0.00000 0.00000 0.00000 0.00000 -1.71437 D15 2.92347 0.00000 0.00000 0.00000 0.00000 2.92347 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -1.12037 0.00000 0.00000 -0.00001 -0.00001 -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 -0.00001 -0.00001 1.71437 D25 0.43449 0.00000 0.00000 0.00000 0.00000 0.43449 D26 -0.37394 0.00000 0.00000 0.00000 0.00000 -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 2.24240 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 0.00000 0.00000 1.12038 D44 -1.64535 0.00000 0.00000 0.00000 0.00000 -1.64535 D45 0.37395 0.00000 0.00000 0.00000 0.00000 0.37394 D46 1.49432 0.00000 0.00000 0.00000 0.00000 1.49432 D47 -1.27140 0.00000 0.00000 -0.00001 -0.00001 -1.27141 D48 -0.43449 0.00000 0.00000 0.00000 0.00000 -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 0.00000 0.00000 -1.71437 D52 -0.59400 0.00000 0.00000 0.00001 0.00001 -0.59399 D53 2.92347 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 0.00000 0.00000 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 -0.37394 0.00000 0.00000 0.00000 0.00000 -0.37394 D59 1.71437 0.00000 0.00000 -0.00001 -0.00001 1.71437 D60 -1.96307 0.00000 0.00000 0.00000 0.00000 -1.96307 D61 0.43449 0.00000 0.00000 0.00000 0.00000 0.43449 D62 -1.12037 0.00000 0.00000 -0.00001 -0.00001 -1.12038 D63 -1.49432 0.00000 0.00000 0.00000 0.00000 -1.49432 D64 0.59400 0.00000 0.00000 -0.00001 -0.00001 0.59399 D65 -3.08344 0.00000 0.00000 0.00000 0.00000 -3.08345 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 -2.92347 0.00000 0.00000 0.00000 0.00000 -2.92347 D70 -0.31772 0.00000 0.00000 0.00000 0.00000 -0.31772 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 0.000019 0.001800 YES RMS Displacement 0.000005 0.001200 YES Predicted change in Energy=-3.037771D-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) 2.4685 -DE/DX = 0.0 ! ! R5 R(1,11) 2.6542 -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) 1.0868 -DE/DX = 0.0 ! ! R24 R(6,11) 1.087 -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) 115.0543 -DE/DX = 0.0 ! ! A4 A(2,1,11) 115.8906 -DE/DX = 0.0 ! ! A5 A(2,1,12) 118.9396 -DE/DX = 0.0 ! ! A6 A(7,1,10) 111.6441 -DE/DX = 0.0 ! ! A7 A(7,1,11) 78.3349 -DE/DX = 0.0 ! ! A8 A(7,1,12) 114.4268 -DE/DX = 0.0 ! ! A9 A(10,1,11) 41.6031 -DE/DX = 0.0 ! ! A10 A(10,1,12) 64.3856 -DE/DX = 0.0 ! ! A11 A(11,1,12) 100.2651 -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) 99.8413 -DE/DX = 0.0 ! ! A18 A(2,3,4) 103.4945 -DE/DX = 0.0 ! ! A19 A(2,3,13) 119.7247 -DE/DX = 0.0 ! ! A20 A(2,3,14) 118.9396 -DE/DX = 0.0 ! ! A21 A(2,3,15) 115.0542 -DE/DX = 0.0 ! ! A22 A(2,3,16) 115.8907 -DE/DX = 0.0 ! ! A23 A(13,3,14) 114.4268 -DE/DX = 0.0 ! ! A24 A(13,3,15) 111.6442 -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) 100.265 -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) 115.8906 -DE/DX = 0.0 ! ! A31 A(5,4,14) 115.0543 -DE/DX = 0.0 ! ! A32 A(5,4,15) 118.9396 -DE/DX = 0.0 ! ! A33 A(5,4,16) 119.7248 -DE/DX = 0.0 ! ! A34 A(13,4,14) 41.6031 -DE/DX = 0.0 ! ! A35 A(13,4,15) 100.2651 -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) 111.6441 -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) 117.1465 -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) 118.9396 -DE/DX = 0.0 ! ! A49 A(5,6,11) 119.7247 -DE/DX = 0.0 ! ! A50 A(5,6,12) 115.0542 -DE/DX = 0.0 ! ! A51 A(7,6,10) 100.265 -DE/DX = 0.0 ! ! A52 A(7,6,11) 78.3349 -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) 64.3856 -DE/DX = 0.0 ! ! A56 A(11,6,12) 111.6442 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.1927 -DE/DX = 0.0 ! ! D2 D(6,1,2,5) 0.0 -DE/DX = 0.0 ! ! D3 D(6,1,2,8) -94.2715 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 176.6682 -DE/DX = 0.0 ! ! D5 D(7,1,2,5) 112.4755 -DE/DX = 0.0 ! ! D6 D(7,1,2,8) 18.2041 -DE/DX = 0.0 ! ! D7 D(10,1,2,3) 39.2981 -DE/DX = 0.0 ! ! D8 D(10,1,2,5) -24.8946 -DE/DX = 0.0 ! ! D9 D(10,1,2,8) -119.1661 -DE/DX = 0.0 ! ! D10 D(11,1,2,3) 85.6182 -DE/DX = 0.0 ! ! D11 D(11,1,2,5) 21.4255 -DE/DX = 0.0 ! ! D12 D(11,1,2,8) -72.846 -DE/DX = 0.0 ! ! D13 D(12,1,2,3) -34.0335 -DE/DX = 0.0 ! ! D14 D(12,1,2,5) -98.2262 -DE/DX = 0.0 ! ! D15 D(12,1,2,8) 167.5023 -DE/DX = 0.0 ! ! D16 D(2,1,6,5) -0.0001 -DE/DX = 0.0 ! ! D17 D(1,2,3,4) -64.1926 -DE/DX = 0.0 ! ! D18 D(1,2,3,13) -176.6682 -DE/DX = 0.0 ! ! D19 D(1,2,3,14) 34.0336 -DE/DX = 0.0 ! ! D20 D(1,2,3,15) -39.298 -DE/DX = 0.0 ! ! D21 D(1,2,3,16) -85.6181 -DE/DX = 0.0 ! ! D22 D(5,2,3,4) 0.0 -DE/DX = 0.0 ! ! D23 D(5,2,3,13) -112.4755 -DE/DX = 0.0 ! ! D24 D(5,2,3,14) 98.2262 -DE/DX = 0.0 ! ! D25 D(5,2,3,15) 24.8947 -DE/DX = 0.0 ! ! D26 D(5,2,3,16) -21.4254 -DE/DX = 0.0 ! ! D27 D(8,2,3,4) 94.2715 -DE/DX = 0.0 ! ! D28 D(8,2,3,13) -18.204 -DE/DX = 0.0 ! ! D29 D(8,2,3,14) -167.5023 -DE/DX = 0.0 ! ! D30 D(8,2,3,15) 119.1662 -DE/DX = 0.0 ! ! D31 D(8,2,3,16) 72.8461 -DE/DX = 0.0 ! ! D32 D(1,2,5,4) 128.4802 -DE/DX = 0.0 ! ! D33 D(1,2,5,6) 0.0 -DE/DX = 0.0 ! ! D34 D(1,2,5,9) -115.7599 -DE/DX = 0.0 ! ! D35 D(3,2,5,4) -0.0001 -DE/DX = 0.0 ! ! D36 D(3,2,5,6) -128.4803 -DE/DX = 0.0 ! ! D37 D(3,2,5,9) 115.7598 -DE/DX = 0.0 ! ! D38 D(8,2,5,4) -115.7599 -DE/DX = 0.0 ! ! D39 D(8,2,5,6) 115.7598 -DE/DX = 0.0 ! ! D40 D(8,2,5,9) 0.0 -DE/DX = 0.0 ! ! D41 D(2,3,4,5) -0.0001 -DE/DX = 0.0 ! ! D42 D(3,4,5,2) 0.0 -DE/DX = 0.0 ! ! D43 D(3,4,5,6) 64.1927 -DE/DX = 0.0 ! ! D44 D(3,4,5,9) -94.2715 -DE/DX = 0.0 ! ! D45 D(13,4,5,2) 21.4255 -DE/DX = 0.0 ! ! D46 D(13,4,5,6) 85.6182 -DE/DX = 0.0 ! ! D47 D(13,4,5,9) -72.846 -DE/DX = 0.0 ! ! D48 D(14,4,5,2) -24.8946 -DE/DX = 0.0 ! ! D49 D(14,4,5,6) 39.2981 -DE/DX = 0.0 ! ! D50 D(14,4,5,9) -119.1661 -DE/DX = 0.0 ! ! D51 D(15,4,5,2) -98.2262 -DE/DX = 0.0 ! ! D52 D(15,4,5,6) -34.0335 -DE/DX = 0.0 ! ! D53 D(15,4,5,9) 167.5023 -DE/DX = 0.0 ! ! D54 D(16,4,5,2) 112.4755 -DE/DX = 0.0 ! ! D55 D(16,4,5,6) 176.6682 -DE/DX = 0.0 ! ! D56 D(16,4,5,9) 18.2041 -DE/DX = 0.0 ! ! D57 D(2,5,6,1) 0.0 -DE/DX = 0.0 ! ! D58 D(2,5,6,7) -21.4254 -DE/DX = 0.0 ! ! D59 D(2,5,6,10) 98.2262 -DE/DX = 0.0 ! ! D60 D(2,5,6,11) -112.4755 -DE/DX = 0.0 ! ! D61 D(2,5,6,12) 24.8947 -DE/DX = 0.0 ! ! D62 D(4,5,6,1) -64.1926 -DE/DX = 0.0 ! ! D63 D(4,5,6,7) -85.6181 -DE/DX = 0.0 ! ! D64 D(4,5,6,10) 34.0336 -DE/DX = 0.0 ! ! D65 D(4,5,6,11) -176.6682 -DE/DX = 0.0 ! ! D66 D(4,5,6,12) -39.298 -DE/DX = 0.0 ! ! D67 D(9,5,6,1) 94.2715 -DE/DX = 0.0 ! ! D68 D(9,5,6,7) 72.8461 -DE/DX = 0.0 ! ! D69 D(9,5,6,10) -167.5023 -DE/DX = 0.0 ! ! D70 D(9,5,6,11) -18.204 -DE/DX = 0.0 ! ! D71 D(9,5,6,12) 119.1662 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.103376 1.220143 -0.176679 2 6 0 1.428499 0.000011 0.412090 3 6 0 1.103393 -1.220117 -0.176699 4 6 0 -1.103376 -1.220131 -0.176693 5 6 0 -1.428495 -0.000009 0.412099 6 6 0 -1.103393 1.220128 -0.176671 7 1 0 1.328503 2.147061 0.344535 8 1 0 1.614996 0.000004 1.487157 9 1 0 -1.614986 -0.000020 1.487167 10 1 0 -1.113008 1.300201 -1.260517 11 1 0 -1.328530 2.147042 0.344545 12 1 0 1.112981 1.300215 -1.260526 13 1 0 1.328532 -2.147039 0.344501 14 1 0 1.113000 -1.300171 -1.260547 15 1 0 -1.112988 -1.300184 -1.260541 16 1 0 -1.328500 -2.147058 0.344507 --------------------------------------------------------------------- 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 3.290090 2.871550 2.206769 0.000000 5 C 2.871551 2.856994 2.871551 1.393225 0.000000 6 C 2.206769 2.871551 3.290091 2.440260 1.393225 7 H 1.086979 2.150439 3.414710 4.186132 3.495070 8 H 2.125758 1.091124 2.125758 3.412722 3.227784 9 H 3.412722 3.227784 3.412722 2.125758 1.091123 10 H 2.468496 3.308680 3.526910 2.743509 2.141897 11 H 2.654238 3.495070 4.186132 3.414710 2.150439 12 H 1.086843 2.141897 2.743509 3.526908 3.308679 13 H 3.414710 2.150439 1.086979 2.654238 3.495070 14 H 2.743509 2.141897 1.086843 2.468496 3.308680 15 H 3.526908 3.308679 2.468495 1.086843 2.141897 16 H 4.186132 3.495070 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 3.818336 3.229982 0.000000 10 H 1.086843 3.042094 4.084389 3.080962 0.000000 11 H 1.086979 2.657032 3.818335 2.448983 1.827517 12 H 2.468495 1.827517 3.080962 4.084388 2.225989 13 H 4.186132 4.294100 2.448983 3.818335 4.518923 14 H 3.526910 3.808692 3.080962 4.084389 3.423017 15 H 2.743509 4.518921 4.084388 3.080962 2.600385 16 H 3.414710 5.049665 3.818336 2.448983 3.808692 11 12 13 14 15 11 H 0.000000 12 H 3.042095 0.000000 13 H 5.049665 3.808692 0.000000 14 H 4.518923 2.600385 1.827517 0.000000 15 H 3.808692 3.423012 3.042095 2.225989 0.000000 16 H 4.294100 4.518921 2.657032 3.042094 1.827517 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 1.103382 -1.220133 0.177004 2 6 0 1.428498 0.000001 -0.411765 3 6 0 1.103386 1.220127 0.177024 4 6 0 -1.103383 1.220130 0.177018 5 6 0 -1.428496 0.000006 -0.411774 6 6 0 -1.103387 -1.220130 0.176996 7 1 0 1.328514 -2.147049 -0.344209 8 1 0 1.614996 0.000010 -1.486832 9 1 0 -1.614986 0.000015 -1.486842 10 1 0 -1.113001 -1.300203 1.260843 11 1 0 -1.328518 -2.147045 -0.344220 12 1 0 1.112988 -1.300204 1.260851 13 1 0 1.328520 2.147051 -0.344175 14 1 0 1.112993 1.300181 1.260872 15 1 0 -1.112996 1.300183 1.260866 16 1 0 -1.328512 2.147055 -0.344181 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4422364 3.5668343 2.2802265 ********************************************************************** 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 1.78199 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 5.092600 0.566547 -0.042818 -0.021188 -0.023306 0.107703 2 C 0.566547 4.723757 0.566547 -0.023306 -0.041555 -0.023306 3 C -0.042818 0.566547 5.092600 0.107703 -0.023306 -0.021188 4 C -0.021188 -0.023306 0.107703 5.092600 0.566547 -0.042818 5 C -0.023306 -0.041555 -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 -0.013106 -0.001341 0.001182 -0.008937 -0.035404 0.370465 11 H -0.007181 0.000374 0.000207 0.005212 -0.025870 0.364836 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 -0.013106 -0.007181 0.370465 2 C -0.025870 0.377111 -0.001128 -0.001341 0.000374 -0.035404 3 C 0.005212 -0.054237 0.000339 0.001182 0.000207 -0.008937 4 C 0.000207 0.000339 -0.054237 -0.008937 0.005212 0.001182 5 C 0.000374 -0.001128 0.377111 -0.035404 -0.025870 -0.001341 6 C -0.007181 0.000339 -0.054237 0.370465 0.364836 -0.013106 7 H 0.567530 -0.007039 0.000054 0.000861 -0.001471 -0.041538 8 H -0.007039 0.617636 -0.000315 -0.000051 0.000054 0.005751 9 H 0.000054 -0.000315 0.617636 0.005751 -0.007039 -0.000051 10 H 0.000861 -0.000051 0.005751 0.575628 -0.041538 -0.003858 11 H -0.001471 0.000054 -0.007039 -0.041538 0.567530 0.000861 12 H -0.041538 0.005751 -0.000051 -0.003858 0.000861 0.575628 13 H -0.000208 -0.007039 0.000054 -0.000008 -0.000002 -0.000054 14 H -0.000054 0.005751 -0.000051 -0.000174 -0.000008 0.005001 15 H -0.000008 -0.000051 0.005751 0.005001 -0.000054 -0.000174 16 H -0.000002 0.000054 -0.007039 -0.000054 -0.000208 -0.000008 13 14 15 16 1 C 0.005212 -0.008937 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 -0.000008 -0.000174 0.005001 -0.000054 11 H -0.000002 -0.000008 -0.000054 -0.000208 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 -0.020185 3 C -0.338318 4 C -0.338318 5 C -0.020185 6 C -0.338317 7 H 0.144296 8 H 0.117062 9 H 0.117062 10 H 0.145583 11 H 0.144296 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 0.081435 2 C -0.122061 3 C 0.081435 4 C 0.081435 5 C -0.122061 6 C 0.081435 7 H -0.008569 8 H 0.004154 9 H 0.004154 10 H -0.013913 11 H -0.008569 12 H -0.013913 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 0.058953 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): = 605.5565 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= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5957 YY= 2.3192 ZZ= 2.2766 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.2142 XYY= 0.0000 XXY= 0.0000 XXZ= -2.5302 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.5456 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -436.1647 YYYY= -319.1200 ZZZZ= -94.8285 XXXY= 0.0001 XXXZ= -0.0006 YYYX= 0.0000 YYYZ= -0.0009 ZZZX= -0.0005 ZZZY= -0.0010 XXYY= -119.4797 XXZZ= -79.0194 YYZZ= -70.2654 XXYZ= -0.0003 YYXZ= -0.0002 ZZXY= 0.0000 N-N= 2.251435071656D+02 E-N=-9.924344898710D+02 KE= 2.321694796281D+02 Exact polarizability: 72.806 0.000 80.965 0.000 0.000 55.244 Approx polarizability: 124.895 0.000 140.159 0.000 0.000 81.665 Rotating derivatives to standard orientation. Full mass-weighted force constant matrix: Low frequencies --- -530.3053 -9.1358 -0.0004 0.0003 0.0004 15.4065 Low frequencies --- 17.5960 135.5629 261.6544 ****** 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 -- -530.3053 135.5068 261.6544 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 0.15 0.03 -0.02 -0.11 -0.22 -0.17 -0.14 0.02 0.01 11 1 -0.20 -0.01 -0.02 0.04 0.04 -0.33 -0.28 -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 -- 339.2771 384.8370 401.5695 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 -0.21 -0.16 0.05 0.25 -0.05 -0.09 0.08 0.37 0.05 11 1 -0.24 -0.15 0.04 0.02 0.00 -0.08 -0.02 -0.04 0.28 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 0.17 -0.19 -0.06 0.11 0.32 0.04 -0.22 -0.08 0.01 11 1 -0.07 0.02 -0.12 -0.01 -0.03 0.25 0.38 0.02 -0.13 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 831.6128 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 0.14 0.03 -0.02 0.30 0.19 -0.03 0.30 0.05 -0.02 11 1 -0.39 0.01 0.06 -0.28 -0.07 0.19 0.38 -0.06 -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 0.29 0.16 -0.04 -0.22 0.28 -0.01 -0.28 0.02 0.00 11 1 -0.30 -0.08 0.17 0.20 -0.17 0.16 -0.35 0.02 0.07 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 1020.0874 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 0.24 -0.27 0.01 -0.25 0.01 -0.01 0.36 -0.01 -0.01 11 1 -0.16 0.17 -0.16 -0.37 0.15 -0.03 0.33 -0.07 -0.03 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 1080.0084 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 -0.42 0.00 0.03 10 1 -0.24 -0.08 0.00 0.20 0.07 -0.01 -0.31 0.03 0.03 11 1 -0.11 0.25 -0.21 -0.13 -0.18 0.20 0.13 -0.16 0.10 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 -- 1081.2580 1284.8338 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 -0.37 0.09 0.02 0.18 -0.21 0.04 0.04 -0.43 0.07 11 1 0.06 -0.18 0.16 0.06 -0.07 0.06 -0.12 0.02 0.02 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 -0.16 0.41 -0.06 -0.04 0.19 -0.05 -0.02 -0.20 -0.03 11 1 0.09 -0.04 0.01 0.01 0.03 -0.05 0.06 -0.20 0.27 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 1542.4864 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 -0.20 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 0.05 0.28 0.03 -0.05 -0.31 -0.07 0.07 0.31 0.06 11 1 -0.03 0.20 -0.31 0.03 -0.16 0.34 -0.02 0.16 -0.33 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 0.09 0.33 0.06 0.02 0.29 0.09 0.00 0.00 0.03 11 1 0.05 0.05 -0.26 0.01 -0.01 -0.20 -0.02 -0.10 -0.06 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 10.7389 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 0.00 0.00 0.01 0.00 -0.02 0.39 0.01 -0.02 0.39 11 1 -0.02 -0.09 -0.05 -0.06 -0.26 -0.16 -0.06 -0.25 -0.15 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 -- 3157.3558 3162.9877 3226.2212 Red. masses -- 1.0553 1.0596 1.1166 Frc consts -- 6.1980 6.2459 6.8473 IR Inten -- 31.5441 5.2485 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 0.00 0.02 -0.37 0.01 -0.02 0.36 0.00 -0.03 0.31 11 1 0.07 0.29 0.17 -0.06 -0.28 -0.17 0.08 0.33 0.19 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 3237.5311 3241.3061 Red. masses -- 1.1156 1.1148 1.1143 Frc consts -- 6.8461 6.8847 6.8976 IR Inten -- 1.2069 14.5846 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 0.00 -0.03 0.31 0.00 -0.03 0.34 0.00 0.03 -0.34 11 1 0.07 0.33 0.18 0.07 0.31 0.17 -0.07 -0.30 -0.17 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 -- 406.26861 505.97843 791.47452 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 -0.00001 Z 0.00000 0.00001 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 3.56683 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 0.612313D-51 -51.213027 -117.922352 Total V=0 0.337097D+14 13.527755 31.148806 Vib (Bot) 0.145090D-63 -63.838362 -146.993260 Vib (Bot) 1 0.150235D+01 0.176770 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 5.159538 11.880274 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000168 0.000000086 -0.000000189 2 6 0.000000937 0.000000029 0.000000416 3 6 0.000000179 -0.000000076 -0.000000208 4 6 -0.000000166 -0.000000093 -0.000000194 5 6 -0.000000940 0.000000017 0.000000417 6 6 -0.000000178 0.000000075 -0.000000205 7 1 0.000000254 0.000000209 0.000000150 8 1 -0.000000024 0.000000000 0.000000004 9 1 0.000000024 -0.000000007 0.000000004 10 1 -0.000000149 -0.000000009 -0.000000161 11 1 -0.000000249 0.000000212 0.000000153 12 1 0.000000175 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,-0.00000015,-0.00000018,0.,0.00000016,-0.00000025,0.00000023,-0.00000 016,-0.00000015,0.,0.00000017,0.00000017,0.,0.00000017,0.00000026,0.00 000022,-0.00000015|||@ The impersonal hand of government can never replace the helping hand of a neighbor. -- Hubert H. Humphrey Job cpu time: 0 days 0 hours 13 minutes 48.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Sun Feb 03 16:27:40 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: \\ic.ac.uk\homes\jrc10\3rd_yearlabsmod3\Boat_ts_631G_d.chk ------------ Boat_ts_631G ------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.1033758325,1.2201432627,-0.1766790717 C,0,1.4284985971,0.000010865,0.412089881 C,0,1.103392922,-1.2201166173,-0.1766987474 C,0,-1.1033762114,-1.2201313547,-0.1766927596 C,0,-1.4284952566,-0.0000089839,0.4120990343 C,0,-1.10339331,1.2201284739,-0.1766709596 H,0,1.328502895,2.1470609276,0.3445348145 H,0,1.614995916,0.0000035068,1.4871569695 H,0,-1.614985755,-0.000019871,1.4871673013 H,0,-1.1130076387,1.300201019,-1.2605173766 H,0,-1.3285295575,2.1470424686,0.3445454946 H,0,1.1129810236,1.3002147248,-1.2605256468 H,0,1.3285323904,-2.1470394568,0.344500573 H,0,1.1130003231,-1.3001707699,-1.2605465859 H,0,-1.1129882828,-1.3001842556,-1.2605406421 H,0,-1.3284998877,-2.1470579392,0.3445067215 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) 2.4685 calculate D2E/DX2 analytically ! ! R5 R(1,11) 2.6542 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) 1.0868 calculate D2E/DX2 analytically ! ! R24 R(6,11) 1.087 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) 115.0543 calculate D2E/DX2 analytically ! ! A4 A(2,1,11) 115.8906 calculate D2E/DX2 analytically ! ! A5 A(2,1,12) 118.9396 calculate D2E/DX2 analytically ! ! A6 A(7,1,10) 111.6441 calculate D2E/DX2 analytically ! ! A7 A(7,1,11) 78.3349 calculate D2E/DX2 analytically ! ! A8 A(7,1,12) 114.4268 calculate D2E/DX2 analytically ! ! A9 A(10,1,11) 41.6031 calculate D2E/DX2 analytically ! ! A10 A(10,1,12) 64.3856 calculate D2E/DX2 analytically ! ! A11 A(11,1,12) 100.2651 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) 99.8413 calculate D2E/DX2 analytically ! ! A18 A(2,3,4) 103.4945 calculate D2E/DX2 analytically ! ! A19 A(2,3,13) 119.7247 calculate D2E/DX2 analytically ! ! A20 A(2,3,14) 118.9396 calculate D2E/DX2 analytically ! ! A21 A(2,3,15) 115.0542 calculate D2E/DX2 analytically ! ! A22 A(2,3,16) 115.8907 calculate D2E/DX2 analytically ! ! A23 A(13,3,14) 114.4268 calculate D2E/DX2 analytically ! ! A24 A(13,3,15) 111.6442 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) 100.265 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) 115.8906 calculate D2E/DX2 analytically ! ! A31 A(5,4,14) 115.0543 calculate D2E/DX2 analytically ! ! A32 A(5,4,15) 118.9396 calculate D2E/DX2 analytically ! ! A33 A(5,4,16) 119.7248 calculate D2E/DX2 analytically ! ! A34 A(13,4,14) 41.6031 calculate D2E/DX2 analytically ! ! A35 A(13,4,15) 100.2651 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) 111.6441 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) 117.1465 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) 118.9396 calculate D2E/DX2 analytically ! ! A49 A(5,6,11) 119.7247 calculate D2E/DX2 analytically ! ! A50 A(5,6,12) 115.0542 calculate D2E/DX2 analytically ! ! A51 A(7,6,10) 100.265 calculate D2E/DX2 analytically ! ! A52 A(7,6,11) 78.3349 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) 64.3856 calculate D2E/DX2 analytically ! ! A56 A(11,6,12) 111.6442 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.1927 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,5) 0.0 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,8) -94.2715 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) 176.6682 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,5) 112.4755 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,8) 18.2041 calculate D2E/DX2 analytically ! ! D7 D(10,1,2,3) 39.2981 calculate D2E/DX2 analytically ! ! D8 D(10,1,2,5) -24.8946 calculate D2E/DX2 analytically ! ! D9 D(10,1,2,8) -119.1661 calculate D2E/DX2 analytically ! ! D10 D(11,1,2,3) 85.6182 calculate D2E/DX2 analytically ! ! D11 D(11,1,2,5) 21.4255 calculate D2E/DX2 analytically ! ! D12 D(11,1,2,8) -72.846 calculate D2E/DX2 analytically ! ! D13 D(12,1,2,3) -34.0335 calculate D2E/DX2 analytically ! ! D14 D(12,1,2,5) -98.2262 calculate D2E/DX2 analytically ! ! D15 D(12,1,2,8) 167.5023 calculate D2E/DX2 analytically ! ! D16 D(2,1,6,5) -0.0001 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,4) -64.1926 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,13) -176.6682 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,14) 34.0336 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,15) -39.298 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,16) -85.6181 calculate D2E/DX2 analytically ! ! D22 D(5,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D23 D(5,2,3,13) -112.4755 calculate D2E/DX2 analytically ! ! D24 D(5,2,3,14) 98.2262 calculate D2E/DX2 analytically ! ! D25 D(5,2,3,15) 24.8947 calculate D2E/DX2 analytically ! ! D26 D(5,2,3,16) -21.4254 calculate D2E/DX2 analytically ! ! D27 D(8,2,3,4) 94.2715 calculate D2E/DX2 analytically ! ! D28 D(8,2,3,13) -18.204 calculate D2E/DX2 analytically ! ! D29 D(8,2,3,14) -167.5023 calculate D2E/DX2 analytically ! ! D30 D(8,2,3,15) 119.1662 calculate D2E/DX2 analytically ! ! D31 D(8,2,3,16) 72.8461 calculate D2E/DX2 analytically ! ! D32 D(1,2,5,4) 128.4802 calculate D2E/DX2 analytically ! ! D33 D(1,2,5,6) 0.0 calculate D2E/DX2 analytically ! ! D34 D(1,2,5,9) -115.7599 calculate D2E/DX2 analytically ! ! D35 D(3,2,5,4) -0.0001 calculate D2E/DX2 analytically ! ! D36 D(3,2,5,6) -128.4803 calculate D2E/DX2 analytically ! ! D37 D(3,2,5,9) 115.7598 calculate D2E/DX2 analytically ! ! D38 D(8,2,5,4) -115.7599 calculate D2E/DX2 analytically ! ! D39 D(8,2,5,6) 115.7598 calculate D2E/DX2 analytically ! ! D40 D(8,2,5,9) 0.0 calculate D2E/DX2 analytically ! ! D41 D(2,3,4,5) -0.0001 calculate D2E/DX2 analytically ! ! D42 D(3,4,5,2) 0.0 calculate D2E/DX2 analytically ! ! D43 D(3,4,5,6) 64.1927 calculate D2E/DX2 analytically ! ! D44 D(3,4,5,9) -94.2715 calculate D2E/DX2 analytically ! ! D45 D(13,4,5,2) 21.4255 calculate D2E/DX2 analytically ! ! D46 D(13,4,5,6) 85.6182 calculate D2E/DX2 analytically ! ! D47 D(13,4,5,9) -72.846 calculate D2E/DX2 analytically ! ! D48 D(14,4,5,2) -24.8946 calculate D2E/DX2 analytically ! ! D49 D(14,4,5,6) 39.2981 calculate D2E/DX2 analytically ! ! D50 D(14,4,5,9) -119.1661 calculate D2E/DX2 analytically ! ! D51 D(15,4,5,2) -98.2262 calculate D2E/DX2 analytically ! ! D52 D(15,4,5,6) -34.0335 calculate D2E/DX2 analytically ! ! D53 D(15,4,5,9) 167.5023 calculate D2E/DX2 analytically ! ! D54 D(16,4,5,2) 112.4755 calculate D2E/DX2 analytically ! ! D55 D(16,4,5,6) 176.6682 calculate D2E/DX2 analytically ! ! D56 D(16,4,5,9) 18.2041 calculate D2E/DX2 analytically ! ! D57 D(2,5,6,1) 0.0 calculate D2E/DX2 analytically ! ! D58 D(2,5,6,7) -21.4254 calculate D2E/DX2 analytically ! ! D59 D(2,5,6,10) 98.2262 calculate D2E/DX2 analytically ! ! D60 D(2,5,6,11) -112.4755 calculate D2E/DX2 analytically ! ! D61 D(2,5,6,12) 24.8947 calculate D2E/DX2 analytically ! ! D62 D(4,5,6,1) -64.1926 calculate D2E/DX2 analytically ! ! D63 D(4,5,6,7) -85.6181 calculate D2E/DX2 analytically ! ! D64 D(4,5,6,10) 34.0336 calculate D2E/DX2 analytically ! ! D65 D(4,5,6,11) -176.6682 calculate D2E/DX2 analytically ! ! D66 D(4,5,6,12) -39.298 calculate D2E/DX2 analytically ! ! D67 D(9,5,6,1) 94.2715 calculate D2E/DX2 analytically ! ! D68 D(9,5,6,7) 72.8461 calculate D2E/DX2 analytically ! ! D69 D(9,5,6,10) -167.5023 calculate D2E/DX2 analytically ! ! D70 D(9,5,6,11) -18.204 calculate D2E/DX2 analytically ! ! D71 D(9,5,6,12) 119.1662 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 1.103376 1.220143 -0.176679 2 6 0 1.428499 0.000011 0.412090 3 6 0 1.103393 -1.220117 -0.176699 4 6 0 -1.103376 -1.220131 -0.176693 5 6 0 -1.428495 -0.000009 0.412099 6 6 0 -1.103393 1.220128 -0.176671 7 1 0 1.328503 2.147061 0.344535 8 1 0 1.614996 0.000004 1.487157 9 1 0 -1.614986 -0.000020 1.487167 10 1 0 -1.113008 1.300201 -1.260517 11 1 0 -1.328530 2.147042 0.344545 12 1 0 1.112981 1.300215 -1.260526 13 1 0 1.328532 -2.147039 0.344501 14 1 0 1.113000 -1.300171 -1.260547 15 1 0 -1.112988 -1.300184 -1.260541 16 1 0 -1.328500 -2.147058 0.344507 --------------------------------------------------------------------- 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 3.290090 2.871550 2.206769 0.000000 5 C 2.871551 2.856994 2.871551 1.393225 0.000000 6 C 2.206769 2.871551 3.290091 2.440260 1.393225 7 H 1.086979 2.150439 3.414710 4.186132 3.495070 8 H 2.125758 1.091124 2.125758 3.412722 3.227784 9 H 3.412722 3.227784 3.412722 2.125758 1.091123 10 H 2.468496 3.308680 3.526910 2.743509 2.141897 11 H 2.654238 3.495070 4.186132 3.414710 2.150439 12 H 1.086843 2.141897 2.743509 3.526908 3.308679 13 H 3.414710 2.150439 1.086979 2.654238 3.495070 14 H 2.743509 2.141897 1.086843 2.468496 3.308680 15 H 3.526908 3.308679 2.468495 1.086843 2.141897 16 H 4.186132 3.495070 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 3.818336 3.229982 0.000000 10 H 1.086843 3.042094 4.084389 3.080962 0.000000 11 H 1.086979 2.657032 3.818335 2.448983 1.827517 12 H 2.468495 1.827517 3.080962 4.084388 2.225989 13 H 4.186132 4.294100 2.448983 3.818335 4.518923 14 H 3.526910 3.808692 3.080962 4.084389 3.423017 15 H 2.743509 4.518921 4.084388 3.080962 2.600385 16 H 3.414710 5.049665 3.818336 2.448983 3.808692 11 12 13 14 15 11 H 0.000000 12 H 3.042095 0.000000 13 H 5.049665 3.808692 0.000000 14 H 4.518923 2.600385 1.827517 0.000000 15 H 3.808692 3.423012 3.042095 2.225989 0.000000 16 H 4.294100 4.518921 2.657032 3.042094 1.827517 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 1.103382 -1.220133 0.177004 2 6 0 1.428498 0.000001 -0.411765 3 6 0 1.103386 1.220127 0.177024 4 6 0 -1.103383 1.220130 0.177018 5 6 0 -1.428496 0.000006 -0.411774 6 6 0 -1.103387 -1.220130 0.176996 7 1 0 1.328514 -2.147049 -0.344209 8 1 0 1.614996 0.000010 -1.486832 9 1 0 -1.614986 0.000015 -1.486842 10 1 0 -1.113001 -1.300203 1.260843 11 1 0 -1.328518 -2.147045 -0.344220 12 1 0 1.112988 -1.300204 1.260851 13 1 0 1.328520 2.147051 -0.344175 14 1 0 1.112993 1.300181 1.260872 15 1 0 -1.112996 1.300183 1.260866 16 1 0 -1.328512 2.147055 -0.344181 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4422364 3.5668343 2.2802265 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 225.1435071656 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: \\ic.ac.uk\homes\jrc10\3rd_yearlabsmod3\Boat_ts_631G_d.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=19758239. SCF Done: E(RB3LYP) = -234.543093073 A.U. after 1 cycles Convg = 0.2864D-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 1.78199 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 5.092600 0.566547 -0.042818 -0.021188 -0.023306 0.107703 2 C 0.566547 4.723757 0.566547 -0.023306 -0.041555 -0.023306 3 C -0.042818 0.566547 5.092600 0.107703 -0.023306 -0.021188 4 C -0.021188 -0.023306 0.107703 5.092600 0.566547 -0.042818 5 C -0.023306 -0.041555 -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 -0.013106 -0.001341 0.001182 -0.008937 -0.035404 0.370465 11 H -0.007181 0.000374 0.000207 0.005212 -0.025870 0.364836 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 -0.013106 -0.007181 0.370465 2 C -0.025870 0.377111 -0.001128 -0.001341 0.000374 -0.035404 3 C 0.005212 -0.054237 0.000339 0.001182 0.000207 -0.008937 4 C 0.000207 0.000339 -0.054237 -0.008937 0.005212 0.001182 5 C 0.000374 -0.001128 0.377111 -0.035404 -0.025870 -0.001341 6 C -0.007181 0.000339 -0.054237 0.370465 0.364836 -0.013106 7 H 0.567530 -0.007039 0.000054 0.000861 -0.001471 -0.041538 8 H -0.007039 0.617636 -0.000315 -0.000051 0.000054 0.005751 9 H 0.000054 -0.000315 0.617636 0.005751 -0.007039 -0.000051 10 H 0.000861 -0.000051 0.005751 0.575628 -0.041538 -0.003858 11 H -0.001471 0.000054 -0.007039 -0.041538 0.567530 0.000861 12 H -0.041538 0.005751 -0.000051 -0.003858 0.000861 0.575628 13 H -0.000208 -0.007039 0.000054 -0.000008 -0.000002 -0.000054 14 H -0.000054 0.005751 -0.000051 -0.000174 -0.000008 0.005001 15 H -0.000008 -0.000051 0.005751 0.005001 -0.000054 -0.000174 16 H -0.000002 0.000054 -0.007039 -0.000054 -0.000208 -0.000008 13 14 15 16 1 C 0.005212 -0.008937 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 -0.000008 -0.000174 0.005001 -0.000054 11 H -0.000002 -0.000008 -0.000054 -0.000208 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 0.145583 11 H 0.144296 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 0.081435 7 H -0.008569 8 H 0.004154 9 H 0.004154 10 H -0.013913 11 H -0.008569 12 H -0.013913 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 0.058953 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): = 605.5565 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= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5957 YY= 2.3192 ZZ= 2.2766 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.2142 XYY= 0.0000 XXY= 0.0000 XXZ= -2.5302 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.5456 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -436.1647 YYYY= -319.1200 ZZZZ= -94.8285 XXXY= 0.0001 XXXZ= -0.0006 YYYX= 0.0000 YYYZ= -0.0009 ZZZX= -0.0005 ZZZY= -0.0010 XXYY= -119.4797 XXZZ= -79.0194 YYZZ= -70.2654 XXYZ= -0.0003 YYXZ= -0.0002 ZZXY= 0.0000 N-N= 2.251435071656D+02 E-N=-9.924344901252D+02 KE= 2.321694797834D+02 Exact polarizability: 72.806 0.000 80.965 0.000 0.000 55.244 Approx polarizability: 124.895 0.000 140.159 0.000 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 --- -530.3053 -9.1356 -0.0004 -0.0002 0.0003 15.4065 Low frequencies --- 17.5960 135.5629 261.6544 ****** 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 -- -530.3053 135.5068 261.6544 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 0.15 0.03 -0.02 -0.11 -0.22 -0.17 -0.14 0.02 0.01 11 1 -0.20 -0.01 -0.02 0.04 0.04 -0.33 -0.28 -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 -- 339.2771 384.8370 401.5695 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 -0.21 -0.16 0.05 0.25 -0.05 -0.09 0.08 0.37 0.05 11 1 -0.24 -0.15 0.04 0.02 0.00 -0.08 -0.02 -0.04 0.28 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 0.17 -0.19 -0.06 0.11 0.32 0.04 -0.22 -0.08 0.01 11 1 -0.07 0.02 -0.12 -0.01 -0.03 0.25 0.38 0.02 -0.13 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 831.6128 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 0.14 0.03 -0.02 0.30 0.19 -0.03 0.30 0.05 -0.02 11 1 -0.39 0.01 0.06 -0.28 -0.07 0.19 0.38 -0.06 -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 0.29 0.16 -0.04 -0.22 0.28 -0.01 -0.28 0.02 0.00 11 1 -0.30 -0.08 0.17 0.20 -0.17 0.16 -0.35 0.02 0.07 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 1012.9889 1020.0874 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 0.24 -0.27 0.01 -0.25 0.01 -0.01 0.36 -0.01 -0.01 11 1 -0.16 0.17 -0.16 -0.37 0.15 -0.03 0.33 -0.07 -0.03 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 -0.42 0.00 0.03 10 1 -0.24 -0.08 0.00 0.20 0.07 -0.01 -0.31 0.03 0.03 11 1 -0.11 0.25 -0.21 -0.13 -0.18 0.20 0.13 -0.16 0.10 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 -- 1081.2580 1284.8338 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 -0.37 0.09 0.02 0.18 -0.21 0.04 0.04 -0.43 0.07 11 1 0.06 -0.18 0.16 0.06 -0.07 0.06 -0.12 0.02 0.02 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 1305.2473 1447.7038 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 -0.16 0.41 -0.06 -0.04 0.19 -0.05 -0.02 -0.20 -0.03 11 1 0.09 -0.04 0.01 0.01 0.03 -0.05 0.06 -0.20 0.27 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 1542.4864 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 -0.20 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 0.05 0.28 0.03 -0.05 -0.31 -0.07 0.07 0.31 0.06 11 1 -0.03 0.20 -0.31 0.03 -0.16 0.34 -0.02 0.16 -0.33 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 1639.2812 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 0.09 0.33 0.06 0.02 0.29 0.09 0.00 0.00 0.03 11 1 0.05 0.05 -0.26 0.01 -0.01 -0.20 -0.02 -0.10 -0.06 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 10.7389 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 0.00 0.00 0.01 0.00 -0.02 0.39 0.01 -0.02 0.39 11 1 -0.02 -0.09 -0.05 -0.06 -0.26 -0.16 -0.06 -0.25 -0.15 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 -- 3157.3558 3162.9877 3226.2212 Red. masses -- 1.0553 1.0596 1.1166 Frc consts -- 6.1980 6.2459 6.8473 IR Inten -- 31.5441 5.2485 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 0.00 0.02 -0.37 0.01 -0.02 0.36 0.00 -0.03 0.31 11 1 0.07 0.29 0.17 -0.06 -0.28 -0.17 0.08 0.33 0.19 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 3237.5311 3241.3061 Red. masses -- 1.1156 1.1148 1.1143 Frc consts -- 6.8461 6.8847 6.8976 IR Inten -- 1.2069 14.5846 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 0.00 -0.03 0.31 0.00 -0.03 0.34 0.00 0.03 -0.34 11 1 0.07 0.33 0.18 0.07 0.31 0.17 -0.07 -0.30 -0.17 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 -- 406.26861 505.97843 791.47452 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 -0.00001 Z 0.00000 0.00001 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 3.56683 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 0.612313D-51 -51.213027 -117.922352 Total V=0 0.337097D+14 13.527755 31.148806 Vib (Bot) 0.145090D-63 -63.838362 -146.993260 Vib (Bot) 1 0.150235D+01 0.176770 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 5.159538 11.880274 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000164 0.000000088 -0.000000208 2 6 0.000000940 -0.000000041 0.000000415 3 6 0.000000171 -0.000000067 -0.000000218 4 6 -0.000000162 -0.000000079 -0.000000202 5 6 -0.000000938 -0.000000056 0.000000413 6 6 -0.000000176 0.000000072 -0.000000224 7 1 0.000000262 0.000000234 0.000000164 8 1 -0.000000023 0.000000010 0.000000008 9 1 0.000000022 0.000000004 0.000000007 10 1 -0.000000149 -0.000000004 -0.000000166 11 1 -0.000000255 0.000000237 0.000000167 12 1 0.000000176 0.000000002 -0.000000166 13 1 0.000000249 -0.000000210 0.000000154 14 1 0.000000150 0.000000011 -0.000000146 15 1 -0.000000175 0.000000005 -0.000000148 16 1 -0.000000255 -0.000000206 0.000000150 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000940 RMS 0.000000258 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000474 RMS 0.000000096 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: R10 R2 R16 R14 R5 1 -0.33993 0.33993 -0.23886 -0.23886 0.23886 R22 R17 R13 R25 R4 1 0.23886 -0.13682 -0.13682 0.13682 0.13682 Angle between quadratic step and forces= 61.32 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000494 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 4.66478 0.00000 0.00000 0.00002 0.00002 4.66481 R5 5.01578 0.00000 0.00000 0.00003 0.00003 5.01582 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 0.00003 0.00003 5.01582 R17 4.66478 0.00000 0.00000 0.00002 0.00002 4.66480 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 2.05384 0.00000 0.00000 0.00000 0.00000 2.05384 R24 2.05409 0.00000 0.00000 0.00000 0.00000 2.05409 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 2.00808 0.00000 0.00000 0.00000 0.00000 2.00807 A4 2.02267 0.00000 0.00000 0.00000 0.00000 2.02267 A5 2.07589 0.00000 0.00000 0.00000 0.00000 2.07589 A6 1.94856 0.00000 0.00000 0.00000 0.00000 1.94856 A7 1.36720 0.00000 0.00000 0.00000 0.00000 1.36721 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 1.12374 0.00000 0.00000 0.00000 0.00000 1.12374 A11 1.74996 0.00000 0.00000 0.00000 0.00000 1.74995 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 2.00807 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 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 2.00808 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 1.74996 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 1.33528 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 2.07589 0.00000 0.00000 0.00000 0.00000 2.07589 A49 2.08959 0.00000 0.00000 0.00000 0.00000 2.08959 A50 2.00807 0.00000 0.00000 0.00000 0.00000 2.00807 A51 1.74996 0.00000 0.00000 0.00000 0.00000 1.74995 A52 1.36720 0.00000 0.00000 0.00000 0.00000 1.36721 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 1.12374 0.00000 0.00000 0.00000 0.00000 1.12374 A56 1.94856 0.00000 0.00000 0.00000 0.00000 1.94856 D1 1.12037 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 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 0.68588 0.00000 0.00000 0.00001 0.00001 0.68589 D8 -0.43449 0.00000 0.00000 0.00000 0.00000 -0.43449 D9 -2.07984 0.00000 0.00000 0.00000 0.00000 -2.07984 D10 1.49432 0.00000 0.00000 0.00000 0.00000 1.49432 D11 0.37395 0.00000 0.00000 0.00000 0.00000 0.37394 D12 -1.27140 0.00000 0.00000 -0.00001 -0.00001 -1.27141 D13 -0.59400 0.00000 0.00000 0.00001 0.00001 -0.59399 D14 -1.71437 0.00000 0.00000 0.00000 0.00000 -1.71437 D15 2.92347 0.00000 0.00000 0.00000 0.00000 2.92347 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -1.12037 0.00000 0.00000 -0.00001 -0.00001 -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 -0.00001 -0.00001 1.71437 D25 0.43449 0.00000 0.00000 0.00000 0.00000 0.43449 D26 -0.37394 0.00000 0.00000 0.00000 0.00000 -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 2.24240 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 0.00000 0.00000 1.12038 D44 -1.64535 0.00000 0.00000 0.00000 0.00000 -1.64535 D45 0.37395 0.00000 0.00000 0.00000 0.00000 0.37394 D46 1.49432 0.00000 0.00000 0.00000 0.00000 1.49432 D47 -1.27140 0.00000 0.00000 -0.00001 -0.00001 -1.27141 D48 -0.43449 0.00000 0.00000 0.00000 0.00000 -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 0.00000 0.00000 -1.71437 D52 -0.59400 0.00000 0.00000 0.00001 0.00001 -0.59399 D53 2.92347 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 0.00000 0.00000 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 -0.37394 0.00000 0.00000 0.00000 0.00000 -0.37394 D59 1.71437 0.00000 0.00000 -0.00001 -0.00001 1.71437 D60 -1.96307 0.00000 0.00000 0.00000 0.00000 -1.96307 D61 0.43449 0.00000 0.00000 0.00000 0.00000 0.43449 D62 -1.12037 0.00000 0.00000 -0.00001 -0.00001 -1.12038 D63 -1.49432 0.00000 0.00000 0.00000 0.00000 -1.49432 D64 0.59400 0.00000 0.00000 -0.00001 -0.00001 0.59399 D65 -3.08344 0.00000 0.00000 0.00000 0.00000 -3.08345 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 -2.92347 0.00000 0.00000 0.00000 0.00000 -2.92347 D70 -0.31772 0.00000 0.00000 0.00000 0.00000 -0.31772 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 0.000019 0.001800 YES RMS Displacement 0.000005 0.001200 YES Predicted change in Energy=-3.027564D-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) 2.4685 -DE/DX = 0.0 ! ! R5 R(1,11) 2.6542 -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) 1.0868 -DE/DX = 0.0 ! ! R24 R(6,11) 1.087 -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) 115.0543 -DE/DX = 0.0 ! ! A4 A(2,1,11) 115.8906 -DE/DX = 0.0 ! ! A5 A(2,1,12) 118.9396 -DE/DX = 0.0 ! ! A6 A(7,1,10) 111.6441 -DE/DX = 0.0 ! ! A7 A(7,1,11) 78.3349 -DE/DX = 0.0 ! ! A8 A(7,1,12) 114.4268 -DE/DX = 0.0 ! ! A9 A(10,1,11) 41.6031 -DE/DX = 0.0 ! ! A10 A(10,1,12) 64.3856 -DE/DX = 0.0 ! ! A11 A(11,1,12) 100.2651 -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) 99.8413 -DE/DX = 0.0 ! ! A18 A(2,3,4) 103.4945 -DE/DX = 0.0 ! ! A19 A(2,3,13) 119.7247 -DE/DX = 0.0 ! ! A20 A(2,3,14) 118.9396 -DE/DX = 0.0 ! ! A21 A(2,3,15) 115.0542 -DE/DX = 0.0 ! ! A22 A(2,3,16) 115.8907 -DE/DX = 0.0 ! ! A23 A(13,3,14) 114.4268 -DE/DX = 0.0 ! ! A24 A(13,3,15) 111.6442 -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) 100.265 -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) 115.8906 -DE/DX = 0.0 ! ! A31 A(5,4,14) 115.0543 -DE/DX = 0.0 ! ! A32 A(5,4,15) 118.9396 -DE/DX = 0.0 ! ! A33 A(5,4,16) 119.7248 -DE/DX = 0.0 ! ! A34 A(13,4,14) 41.6031 -DE/DX = 0.0 ! ! A35 A(13,4,15) 100.2651 -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) 111.6441 -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) 117.1465 -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) 118.9396 -DE/DX = 0.0 ! ! A49 A(5,6,11) 119.7247 -DE/DX = 0.0 ! ! A50 A(5,6,12) 115.0542 -DE/DX = 0.0 ! ! A51 A(7,6,10) 100.265 -DE/DX = 0.0 ! ! A52 A(7,6,11) 78.3349 -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) 64.3856 -DE/DX = 0.0 ! ! A56 A(11,6,12) 111.6442 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.1927 -DE/DX = 0.0 ! ! D2 D(6,1,2,5) 0.0 -DE/DX = 0.0 ! ! D3 D(6,1,2,8) -94.2715 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 176.6682 -DE/DX = 0.0 ! ! D5 D(7,1,2,5) 112.4755 -DE/DX = 0.0 ! ! D6 D(7,1,2,8) 18.2041 -DE/DX = 0.0 ! ! D7 D(10,1,2,3) 39.2981 -DE/DX = 0.0 ! ! D8 D(10,1,2,5) -24.8946 -DE/DX = 0.0 ! ! D9 D(10,1,2,8) -119.1661 -DE/DX = 0.0 ! ! D10 D(11,1,2,3) 85.6182 -DE/DX = 0.0 ! ! D11 D(11,1,2,5) 21.4255 -DE/DX = 0.0 ! ! D12 D(11,1,2,8) -72.846 -DE/DX = 0.0 ! ! D13 D(12,1,2,3) -34.0335 -DE/DX = 0.0 ! ! D14 D(12,1,2,5) -98.2262 -DE/DX = 0.0 ! ! D15 D(12,1,2,8) 167.5023 -DE/DX = 0.0 ! ! D16 D(2,1,6,5) -0.0001 -DE/DX = 0.0 ! ! D17 D(1,2,3,4) -64.1926 -DE/DX = 0.0 ! ! D18 D(1,2,3,13) -176.6682 -DE/DX = 0.0 ! ! D19 D(1,2,3,14) 34.0336 -DE/DX = 0.0 ! ! D20 D(1,2,3,15) -39.298 -DE/DX = 0.0 ! ! D21 D(1,2,3,16) -85.6181 -DE/DX = 0.0 ! ! D22 D(5,2,3,4) 0.0 -DE/DX = 0.0 ! ! D23 D(5,2,3,13) -112.4755 -DE/DX = 0.0 ! ! D24 D(5,2,3,14) 98.2262 -DE/DX = 0.0 ! ! D25 D(5,2,3,15) 24.8947 -DE/DX = 0.0 ! ! D26 D(5,2,3,16) -21.4254 -DE/DX = 0.0 ! ! D27 D(8,2,3,4) 94.2715 -DE/DX = 0.0 ! ! D28 D(8,2,3,13) -18.204 -DE/DX = 0.0 ! ! D29 D(8,2,3,14) -167.5023 -DE/DX = 0.0 ! ! D30 D(8,2,3,15) 119.1662 -DE/DX = 0.0 ! ! D31 D(8,2,3,16) 72.8461 -DE/DX = 0.0 ! ! D32 D(1,2,5,4) 128.4802 -DE/DX = 0.0 ! ! D33 D(1,2,5,6) 0.0 -DE/DX = 0.0 ! ! D34 D(1,2,5,9) -115.7599 -DE/DX = 0.0 ! ! D35 D(3,2,5,4) -0.0001 -DE/DX = 0.0 ! ! D36 D(3,2,5,6) -128.4803 -DE/DX = 0.0 ! ! D37 D(3,2,5,9) 115.7598 -DE/DX = 0.0 ! ! D38 D(8,2,5,4) -115.7599 -DE/DX = 0.0 ! ! D39 D(8,2,5,6) 115.7598 -DE/DX = 0.0 ! ! D40 D(8,2,5,9) 0.0 -DE/DX = 0.0 ! ! D41 D(2,3,4,5) -0.0001 -DE/DX = 0.0 ! ! D42 D(3,4,5,2) 0.0 -DE/DX = 0.0 ! ! D43 D(3,4,5,6) 64.1927 -DE/DX = 0.0 ! ! D44 D(3,4,5,9) -94.2715 -DE/DX = 0.0 ! ! D45 D(13,4,5,2) 21.4255 -DE/DX = 0.0 ! ! D46 D(13,4,5,6) 85.6182 -DE/DX = 0.0 ! ! D47 D(13,4,5,9) -72.846 -DE/DX = 0.0 ! ! D48 D(14,4,5,2) -24.8946 -DE/DX = 0.0 ! ! D49 D(14,4,5,6) 39.2981 -DE/DX = 0.0 ! ! D50 D(14,4,5,9) -119.1661 -DE/DX = 0.0 ! ! D51 D(15,4,5,2) -98.2262 -DE/DX = 0.0 ! ! D52 D(15,4,5,6) -34.0335 -DE/DX = 0.0 ! ! D53 D(15,4,5,9) 167.5023 -DE/DX = 0.0 ! ! D54 D(16,4,5,2) 112.4755 -DE/DX = 0.0 ! ! D55 D(16,4,5,6) 176.6682 -DE/DX = 0.0 ! ! D56 D(16,4,5,9) 18.2041 -DE/DX = 0.0 ! ! D57 D(2,5,6,1) 0.0 -DE/DX = 0.0 ! ! D58 D(2,5,6,7) -21.4254 -DE/DX = 0.0 ! ! D59 D(2,5,6,10) 98.2262 -DE/DX = 0.0 ! ! D60 D(2,5,6,11) -112.4755 -DE/DX = 0.0 ! ! D61 D(2,5,6,12) 24.8947 -DE/DX = 0.0 ! ! D62 D(4,5,6,1) -64.1926 -DE/DX = 0.0 ! ! D63 D(4,5,6,7) -85.6181 -DE/DX = 0.0 ! ! D64 D(4,5,6,10) 34.0336 -DE/DX = 0.0 ! ! D65 D(4,5,6,11) -176.6682 -DE/DX = 0.0 ! ! D66 D(4,5,6,12) -39.298 -DE/DX = 0.0 ! ! D67 D(9,5,6,1) 94.2715 -DE/DX = 0.0 ! ! D68 D(9,5,6,7) 72.8461 -DE/DX = 0.0 ! ! D69 D(9,5,6,10) -167.5023 -DE/DX = 0.0 ! ! D70 D(9,5,6,11) -18.204 -DE/DX = 0.0 ! ! 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,0.,0.00000015,0.00000026,0.00000021,-0.00000015|||@ Ideas are like rabbits. You get a couple and learn how to handle them, and pretty soon you have a dozen. -- John Steinbeck Job cpu time: 0 days 0 hours 2 minutes 58.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Sun Feb 03 16:30:39 2013.