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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 B.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: IA32W-G09RevB.01 12-Aug-2010 09-Dec-2011 ****************************************** %chk=\\icfs7.cc.ic.ac.uk\sp3609\Computational Labs\module 3\chair ts guess 1 opt .chk --------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity --------------------------------------------------------- 1/5=1,10=4,11=1,18=20,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------------------- optimisation of chair ts guess 1 -------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.99921 1.97441 -2.06453 H 2.62343 2.84897 -2.01441 C 0.86433 1.94088 -1.26516 H 0.61294 2.75709 -0.61689 H 0.20421 1.09376 -1.27368 C 2.38129 0.95323 -2.92434 H 3.26865 1.02804 -3.52156 H 1.79695 0.05678 -3.01574 C 2.25859 -0.31056 -0.66817 H 1.6165 -1.16644 -0.77862 C 1.86733 0.6837 0.21864 H 0.95587 0.60664 0.77809 H 2.46849 1.56075 0.36971 C 3.42422 -0.27262 -1.42179 H 3.68149 -1.06756 -2.09376 H 4.10316 0.55666 -1.35267 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0756 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3885 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3885 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.6904 calculate D2E/DX2 analytically ! ! R5 R(1,11) 2.6261 calculate D2E/DX2 analytically ! ! R6 R(1,13) 2.5133 calculate D2E/DX2 analytically ! ! R7 R(1,14) 2.7373 calculate D2E/DX2 analytically ! ! R8 R(1,16) 2.635 calculate D2E/DX2 analytically ! ! R9 R(3,4) 1.0722 calculate D2E/DX2 analytically ! ! R10 R(3,5) 1.074 calculate D2E/DX2 analytically ! ! R11 R(3,9) 2.7147 calculate D2E/DX2 analytically ! ! R12 R(3,11) 2.1882 calculate D2E/DX2 analytically ! ! R13 R(3,12) 2.442 calculate D2E/DX2 analytically ! ! R14 R(3,13) 2.3218 calculate D2E/DX2 analytically ! ! R15 R(4,11) 2.5633 calculate D2E/DX2 analytically ! ! R16 R(5,9) 2.5611 calculate D2E/DX2 analytically ! ! R17 R(5,11) 2.2718 calculate D2E/DX2 analytically ! ! R18 R(6,7) 1.0722 calculate D2E/DX2 analytically ! ! R19 R(6,8) 1.074 calculate D2E/DX2 analytically ! ! R20 R(6,9) 2.5889 calculate D2E/DX2 analytically ! ! R21 R(6,14) 2.2018 calculate D2E/DX2 analytically ! ! R22 R(6,15) 2.5424 calculate D2E/DX2 analytically ! ! R23 R(6,16) 2.3648 calculate D2E/DX2 analytically ! ! R24 R(7,14) 2.4749 calculate D2E/DX2 analytically ! ! R25 R(8,9) 2.4206 calculate D2E/DX2 analytically ! ! R26 R(8,14) 2.3016 calculate D2E/DX2 analytically ! ! R27 R(9,10) 1.0756 calculate D2E/DX2 analytically ! ! R28 R(9,11) 1.3885 calculate D2E/DX2 analytically ! ! R29 R(9,14) 1.3885 calculate D2E/DX2 analytically ! ! R30 R(11,12) 1.0722 calculate D2E/DX2 analytically ! ! R31 R(11,13) 1.074 calculate D2E/DX2 analytically ! ! R32 R(14,15) 1.0722 calculate D2E/DX2 analytically ! ! R33 R(14,16) 1.074 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.8473 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 117.8473 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 127.6189 calculate D2E/DX2 analytically ! ! A4 A(2,1,11) 112.846 calculate D2E/DX2 analytically ! ! A5 A(2,1,13) 88.8735 calculate D2E/DX2 analytically ! ! A6 A(2,1,14) 110.7557 calculate D2E/DX2 analytically ! ! A7 A(2,1,16) 87.7944 calculate D2E/DX2 analytically ! ! A8 A(3,1,6) 124.3054 calculate D2E/DX2 analytically ! ! A9 A(3,1,14) 105.6929 calculate D2E/DX2 analytically ! ! A10 A(3,1,16) 118.9516 calculate D2E/DX2 analytically ! ! A11 A(6,1,11) 100.9944 calculate D2E/DX2 analytically ! ! A12 A(6,1,13) 115.2966 calculate D2E/DX2 analytically ! ! A13 A(9,1,13) 48.6643 calculate D2E/DX2 analytically ! ! A14 A(9,1,16) 47.6113 calculate D2E/DX2 analytically ! ! A15 A(11,1,14) 54.4459 calculate D2E/DX2 analytically ! ! A16 A(11,1,16) 62.6628 calculate D2E/DX2 analytically ! ! A17 A(13,1,14) 62.6305 calculate D2E/DX2 analytically ! ! A18 A(13,1,16) 60.047 calculate D2E/DX2 analytically ! ! A19 A(1,3,4) 121.4197 calculate D2E/DX2 analytically ! ! A20 A(1,3,5) 121.1212 calculate D2E/DX2 analytically ! ! A21 A(1,3,12) 117.6608 calculate D2E/DX2 analytically ! ! A22 A(4,3,5) 117.4591 calculate D2E/DX2 analytically ! ! A23 A(4,3,9) 128.2282 calculate D2E/DX2 analytically ! ! A24 A(4,3,12) 85.3435 calculate D2E/DX2 analytically ! ! A25 A(4,3,13) 82.0034 calculate D2E/DX2 analytically ! ! A26 A(5,3,12) 66.342 calculate D2E/DX2 analytically ! ! A27 A(5,3,13) 107.5248 calculate D2E/DX2 analytically ! ! A28 A(9,3,12) 48.9745 calculate D2E/DX2 analytically ! ! A29 A(9,3,13) 49.7969 calculate D2E/DX2 analytically ! ! A30 A(12,3,13) 45.2093 calculate D2E/DX2 analytically ! ! A31 A(1,6,7) 121.4197 calculate D2E/DX2 analytically ! ! A32 A(1,6,8) 121.1212 calculate D2E/DX2 analytically ! ! A33 A(1,6,15) 121.5318 calculate D2E/DX2 analytically ! ! A34 A(7,6,8) 117.4591 calculate D2E/DX2 analytically ! ! A35 A(7,6,9) 123.9647 calculate D2E/DX2 analytically ! ! A36 A(7,6,15) 79.2917 calculate D2E/DX2 analytically ! ! A37 A(7,6,16) 77.2496 calculate D2E/DX2 analytically ! ! A38 A(8,6,15) 69.06 calculate D2E/DX2 analytically ! ! A39 A(8,6,16) 108.225 calculate D2E/DX2 analytically ! ! A40 A(9,6,15) 49.5748 calculate D2E/DX2 analytically ! ! A41 A(9,6,16) 51.2045 calculate D2E/DX2 analytically ! ! A42 A(15,6,16) 43.716 calculate D2E/DX2 analytically ! ! A43 A(1,9,5) 48.2608 calculate D2E/DX2 analytically ! ! A44 A(1,9,8) 49.4101 calculate D2E/DX2 analytically ! ! A45 A(1,9,10) 124.3986 calculate D2E/DX2 analytically ! ! A46 A(3,9,6) 55.0987 calculate D2E/DX2 analytically ! ! A47 A(3,9,8) 64.0811 calculate D2E/DX2 analytically ! ! A48 A(3,9,10) 109.3142 calculate D2E/DX2 analytically ! ! A49 A(3,9,14) 106.8062 calculate D2E/DX2 analytically ! ! A50 A(5,9,6) 64.171 calculate D2E/DX2 analytically ! ! A51 A(5,9,8) 62.2581 calculate D2E/DX2 analytically ! ! A52 A(5,9,10) 86.1693 calculate D2E/DX2 analytically ! ! A53 A(5,9,14) 122.0104 calculate D2E/DX2 analytically ! ! A54 A(6,9,10) 109.1008 calculate D2E/DX2 analytically ! ! A55 A(6,9,11) 102.732 calculate D2E/DX2 analytically ! ! A56 A(8,9,10) 84.6825 calculate D2E/DX2 analytically ! ! A57 A(8,9,11) 117.1934 calculate D2E/DX2 analytically ! ! A58 A(10,9,11) 117.8473 calculate D2E/DX2 analytically ! ! A59 A(10,9,14) 117.8473 calculate D2E/DX2 analytically ! ! A60 A(11,9,14) 124.3054 calculate D2E/DX2 analytically ! ! A61 A(1,11,4) 48.9755 calculate D2E/DX2 analytically ! ! A62 A(1,11,5) 51.4598 calculate D2E/DX2 analytically ! ! A63 A(1,11,12) 122.1171 calculate D2E/DX2 analytically ! ! A64 A(4,11,5) 44.0805 calculate D2E/DX2 analytically ! ! A65 A(4,11,9) 120.5909 calculate D2E/DX2 analytically ! ! A66 A(4,11,12) 79.1766 calculate D2E/DX2 analytically ! ! A67 A(4,11,13) 70.0753 calculate D2E/DX2 analytically ! ! A68 A(5,11,12) 74.5388 calculate D2E/DX2 analytically ! ! A69 A(5,11,13) 110.7794 calculate D2E/DX2 analytically ! ! A70 A(9,11,12) 121.4197 calculate D2E/DX2 analytically ! ! A71 A(9,11,13) 121.1212 calculate D2E/DX2 analytically ! ! A72 A(12,11,13) 117.4591 calculate D2E/DX2 analytically ! ! A73 A(1,14,7) 48.4433 calculate D2E/DX2 analytically ! ! A74 A(1,14,8) 49.5963 calculate D2E/DX2 analytically ! ! A75 A(1,14,15) 125.8987 calculate D2E/DX2 analytically ! ! A76 A(7,14,8) 44.9886 calculate D2E/DX2 analytically ! ! A77 A(7,14,9) 114.9651 calculate D2E/DX2 analytically ! ! A78 A(7,14,15) 82.7035 calculate D2E/DX2 analytically ! ! A79 A(7,14,16) 71.8527 calculate D2E/DX2 analytically ! ! A80 A(8,14,15) 80.8932 calculate D2E/DX2 analytically ! ! A81 A(8,14,16) 112.3972 calculate D2E/DX2 analytically ! ! A82 A(9,14,15) 121.4197 calculate D2E/DX2 analytically ! ! A83 A(9,14,16) 121.1212 calculate D2E/DX2 analytically ! ! A84 A(15,14,16) 117.4591 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 180.0 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,12) -102.2852 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) -180.0 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) 0.0 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,12) 77.7148 calculate D2E/DX2 analytically ! ! D7 D(14,1,3,4) 124.3844 calculate D2E/DX2 analytically ! ! D8 D(14,1,3,5) -55.6156 calculate D2E/DX2 analytically ! ! D9 D(14,1,3,12) 22.0993 calculate D2E/DX2 analytically ! ! D10 D(16,1,3,4) 104.035 calculate D2E/DX2 analytically ! ! D11 D(16,1,3,5) -75.965 calculate D2E/DX2 analytically ! ! D12 D(16,1,3,12) 1.7499 calculate D2E/DX2 analytically ! ! D13 D(2,1,6,7) 0.0 calculate D2E/DX2 analytically ! ! D14 D(2,1,6,8) 180.0 calculate D2E/DX2 analytically ! ! D15 D(2,1,6,15) 96.855 calculate D2E/DX2 analytically ! ! D16 D(3,1,6,7) 180.0 calculate D2E/DX2 analytically ! ! D17 D(3,1,6,8) 0.0 calculate D2E/DX2 analytically ! ! D18 D(3,1,6,15) -83.145 calculate D2E/DX2 analytically ! ! D19 D(11,1,6,7) -123.3638 calculate D2E/DX2 analytically ! ! D20 D(11,1,6,8) 56.6362 calculate D2E/DX2 analytically ! ! D21 D(11,1,6,15) -26.5087 calculate D2E/DX2 analytically ! ! D22 D(13,1,6,7) -103.0083 calculate D2E/DX2 analytically ! ! D23 D(13,1,6,8) 76.9917 calculate D2E/DX2 analytically ! ! D24 D(13,1,6,15) -6.1533 calculate D2E/DX2 analytically ! ! D25 D(2,1,9,5) 137.6878 calculate D2E/DX2 analytically ! ! D26 D(2,1,9,8) -135.5832 calculate D2E/DX2 analytically ! ! D27 D(2,1,9,10) -178.3152 calculate D2E/DX2 analytically ! ! D28 D(13,1,9,5) 92.9979 calculate D2E/DX2 analytically ! ! D29 D(13,1,9,8) 179.7269 calculate D2E/DX2 analytically ! ! D30 D(13,1,9,10) 136.9949 calculate D2E/DX2 analytically ! ! D31 D(16,1,9,5) 177.407 calculate D2E/DX2 analytically ! ! D32 D(16,1,9,8) -95.864 calculate D2E/DX2 analytically ! ! D33 D(16,1,9,10) -138.596 calculate D2E/DX2 analytically ! ! D34 D(2,1,11,4) 81.4265 calculate D2E/DX2 analytically ! ! D35 D(2,1,11,5) 139.8042 calculate D2E/DX2 analytically ! ! D36 D(2,1,11,12) 114.2847 calculate D2E/DX2 analytically ! ! D37 D(6,1,11,4) -151.8317 calculate D2E/DX2 analytically ! ! D38 D(6,1,11,5) -93.4541 calculate D2E/DX2 analytically ! ! D39 D(6,1,11,12) -118.9736 calculate D2E/DX2 analytically ! ! D40 D(14,1,11,4) -178.6951 calculate D2E/DX2 analytically ! ! D41 D(14,1,11,5) -120.3174 calculate D2E/DX2 analytically ! ! D42 D(14,1,11,12) -145.8369 calculate D2E/DX2 analytically ! ! D43 D(16,1,11,4) 156.0709 calculate D2E/DX2 analytically ! ! D44 D(16,1,11,5) -145.5515 calculate D2E/DX2 analytically ! ! D45 D(16,1,11,12) -171.071 calculate D2E/DX2 analytically ! ! D46 D(2,1,14,7) -80.4405 calculate D2E/DX2 analytically ! ! D47 D(2,1,14,8) -141.3232 calculate D2E/DX2 analytically ! ! D48 D(2,1,14,15) -112.0979 calculate D2E/DX2 analytically ! ! D49 D(3,1,14,7) 150.8513 calculate D2E/DX2 analytically ! ! D50 D(3,1,14,8) 89.9686 calculate D2E/DX2 analytically ! ! D51 D(3,1,14,15) 119.194 calculate D2E/DX2 analytically ! ! D52 D(11,1,14,7) 175.7033 calculate D2E/DX2 analytically ! ! D53 D(11,1,14,8) 114.8206 calculate D2E/DX2 analytically ! ! D54 D(11,1,14,15) 144.046 calculate D2E/DX2 analytically ! ! D55 D(13,1,14,7) -157.7395 calculate D2E/DX2 analytically ! ! D56 D(13,1,14,8) 141.3778 calculate D2E/DX2 analytically ! ! D57 D(13,1,14,15) 170.6031 calculate D2E/DX2 analytically ! ! D58 D(4,3,9,6) -143.8862 calculate D2E/DX2 analytically ! ! D59 D(4,3,9,8) -170.3869 calculate D2E/DX2 analytically ! ! D60 D(4,3,9,10) 115.8439 calculate D2E/DX2 analytically ! ! D61 D(4,3,9,14) -115.6267 calculate D2E/DX2 analytically ! ! D62 D(12,3,9,6) -178.5652 calculate D2E/DX2 analytically ! ! D63 D(12,3,9,8) 154.9341 calculate D2E/DX2 analytically ! ! D64 D(12,3,9,10) 81.165 calculate D2E/DX2 analytically ! ! D65 D(12,3,9,14) -150.3057 calculate D2E/DX2 analytically ! ! D66 D(13,3,9,6) -117.7326 calculate D2E/DX2 analytically ! ! D67 D(13,3,9,8) -144.2333 calculate D2E/DX2 analytically ! ! D68 D(13,3,9,10) 141.9975 calculate D2E/DX2 analytically ! ! D69 D(13,3,9,14) -89.4732 calculate D2E/DX2 analytically ! ! D70 D(11,3,13,1) 111.6778 calculate D2E/DX2 analytically ! ! D71 D(3,5,9,11) 61.1374 calculate D2E/DX2 analytically ! ! D72 D(7,6,9,3) 146.0655 calculate D2E/DX2 analytically ! ! D73 D(7,6,9,5) 170.9886 calculate D2E/DX2 analytically ! ! D74 D(7,6,9,10) -113.2623 calculate D2E/DX2 analytically ! ! D75 D(7,6,9,11) 120.932 calculate D2E/DX2 analytically ! ! D76 D(15,6,9,3) 175.8273 calculate D2E/DX2 analytically ! ! D77 D(15,6,9,5) -159.2496 calculate D2E/DX2 analytically ! ! D78 D(15,6,9,10) -83.5006 calculate D2E/DX2 analytically ! ! D79 D(15,6,9,11) 150.6937 calculate D2E/DX2 analytically ! ! D80 D(16,6,9,3) 118.0648 calculate D2E/DX2 analytically ! ! D81 D(16,6,9,5) 142.9879 calculate D2E/DX2 analytically ! ! D82 D(16,6,9,10) -141.2631 calculate D2E/DX2 analytically ! ! D83 D(16,6,9,11) 92.9312 calculate D2E/DX2 analytically ! ! D84 D(14,6,16,1) -115.7166 calculate D2E/DX2 analytically ! ! D85 D(6,8,9,14) -60.5805 calculate D2E/DX2 analytically ! ! D86 D(6,9,11,4) 23.8628 calculate D2E/DX2 analytically ! ! D87 D(6,9,11,12) 119.9196 calculate D2E/DX2 analytically ! ! D88 D(6,9,11,13) -60.0804 calculate D2E/DX2 analytically ! ! D89 D(8,9,11,4) 2.7784 calculate D2E/DX2 analytically ! ! D90 D(8,9,11,12) 98.8352 calculate D2E/DX2 analytically ! ! D91 D(8,9,11,13) -81.1648 calculate D2E/DX2 analytically ! ! D92 D(10,9,11,4) -96.0568 calculate D2E/DX2 analytically ! ! D93 D(10,9,11,12) 0.0 calculate D2E/DX2 analytically ! ! D94 D(10,9,11,13) 180.0 calculate D2E/DX2 analytically ! ! D95 D(14,9,11,4) 83.9432 calculate D2E/DX2 analytically ! ! D96 D(14,9,11,12) 180.0 calculate D2E/DX2 analytically ! ! D97 D(14,9,11,13) 0.0 calculate D2E/DX2 analytically ! ! D98 D(3,9,14,7) -26.4832 calculate D2E/DX2 analytically ! ! D99 D(3,9,14,15) -123.3891 calculate D2E/DX2 analytically ! ! D100 D(3,9,14,16) 56.6109 calculate D2E/DX2 analytically ! ! D101 D(5,9,14,7) -7.0482 calculate D2E/DX2 analytically ! ! D102 D(5,9,14,15) -103.954 calculate D2E/DX2 analytically ! ! D103 D(5,9,14,16) 76.046 calculate D2E/DX2 analytically ! ! D104 D(10,9,14,7) 96.9059 calculate D2E/DX2 analytically ! ! D105 D(10,9,14,15) 0.0 calculate D2E/DX2 analytically ! ! D106 D(10,9,14,16) 180.0 calculate D2E/DX2 analytically ! ! D107 D(11,9,14,7) -83.0941 calculate D2E/DX2 analytically ! ! D108 D(11,9,14,15) 180.0 calculate D2E/DX2 analytically ! ! D109 D(11,9,14,16) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 1.999214 1.974414 -2.064530 2 1 0 2.623428 2.848973 -2.014414 3 6 0 0.864331 1.940877 -1.265165 4 1 0 0.612943 2.757091 -0.616885 5 1 0 0.204207 1.093763 -1.273679 6 6 0 2.381292 0.953230 -2.924337 7 1 0 3.268647 1.028041 -3.521556 8 1 0 1.796950 0.056776 -3.015738 9 6 0 2.258593 -0.310558 -0.668172 10 1 0 1.616503 -1.166438 -0.778615 11 6 0 1.867326 0.683698 0.218638 12 1 0 0.955875 0.606643 0.778090 13 1 0 2.468490 1.560750 0.369706 14 6 0 3.424223 -0.272620 -1.421788 15 1 0 3.681495 -1.067560 -2.093762 16 1 0 4.103164 0.556657 -1.352670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075643 0.000000 3 C 1.388549 2.116703 0.000000 4 H 2.151745 2.450220 1.072225 0.000000 5 H 2.150126 3.079299 1.073983 1.834422 0.000000 6 C 1.388549 2.116703 2.455498 3.421302 2.735712 7 H 2.151745 2.450220 3.421302 4.298778 3.801061 8 H 2.150126 3.079299 2.735712 3.801061 2.578166 9 C 2.690389 3.453709 2.714650 3.481561 2.561105 10 H 3.415406 4.320257 3.233868 4.053069 2.710752 11 C 2.626061 3.201035 2.188188 2.563305 2.271812 12 H 3.322626 3.950551 2.442017 2.586113 2.238760 13 H 2.513333 2.714323 2.321771 2.418191 2.836506 14 C 2.737322 3.276709 3.387794 4.210738 3.501063 15 H 3.476281 4.057713 4.204007 5.121048 4.175570 16 H 2.635031 2.807532 3.523317 4.191054 3.936571 6 7 8 9 10 6 C 0.000000 7 H 1.072225 0.000000 8 H 1.073983 1.834422 0.000000 9 C 2.588918 3.309662 2.420561 0.000000 10 H 3.111594 3.881887 2.556077 1.075643 0.000000 11 C 3.196107 4.008906 3.295326 1.388549 2.116703 12 H 3.982449 4.900352 3.924651 2.151745 2.450220 13 H 3.350732 4.008235 3.764855 2.150126 3.079299 14 C 2.201833 2.474864 2.301564 1.388549 2.116703 15 H 2.542434 2.569161 2.380269 2.151745 2.450220 16 H 2.364794 2.371221 2.886919 2.150126 3.079299 11 12 13 14 15 11 C 0.000000 12 H 1.072225 0.000000 13 H 1.073983 1.834422 0.000000 14 C 2.455498 3.421302 2.735712 0.000000 15 H 3.421302 4.298778 3.801061 1.072225 0.000000 16 H 2.735712 3.801061 2.578166 1.073983 1.834422 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 -0.964825 0.900581 0.308743 2 1 0 -1.261829 1.227369 1.289563 3 6 0 -1.661952 -0.156216 -0.261575 4 1 0 -2.471007 -0.635133 0.253921 5 1 0 -1.409663 -0.524916 -1.238227 6 6 0 0.090490 1.563271 -0.303810 7 1 0 0.596948 2.375129 0.179981 8 1 0 0.430324 1.280470 -1.282572 9 6 0 0.954598 -0.877136 -0.318733 10 1 0 1.227158 -1.147887 -1.323428 11 6 0 -0.085944 -1.573889 0.281165 12 1 0 -0.604829 -2.357406 -0.235097 13 1 0 -0.401410 -1.346961 1.282376 14 6 0 1.666431 0.146143 0.293036 15 1 0 2.463009 0.653811 -0.214314 16 1 0 1.438507 0.458998 1.294840 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5225211 3.9500820 2.4428605 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.7378241911 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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) 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=4687201. SCF Done: E(RHF) = -231.575227868 A.U. after 12 cycles Convg = 0.9983D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 5.82D-02 1.06D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 2.99D-03 2.00D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 3.95D-05 1.69D-03. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.94D-07 8.22D-05. 45 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 1.21D-09 6.14D-06. 3 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 7.56D-12 4.46D-07. Inverted reduced A of dimension 228 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17544 -11.17355 -11.16731 -11.16676 -11.15672 Alpha occ. eigenvalues -- -11.15522 -1.09812 -1.02899 -0.95375 -0.87218 Alpha occ. eigenvalues -- -0.76512 -0.75247 -0.65645 -0.64006 -0.61583 Alpha occ. eigenvalues -- -0.58189 -0.54044 -0.52015 -0.50610 -0.49932 Alpha occ. eigenvalues -- -0.47430 -0.30065 -0.27712 Alpha virt. eigenvalues -- 0.13425 0.18489 0.27007 0.27990 0.28623 Alpha virt. eigenvalues -- 0.29418 0.32967 0.35054 0.36867 0.37293 Alpha virt. eigenvalues -- 0.38573 0.39348 0.42041 0.52930 0.55626 Alpha virt. eigenvalues -- 0.57911 0.60209 0.88264 0.89620 0.92413 Alpha virt. eigenvalues -- 0.93677 0.97486 1.00762 1.02738 1.05638 Alpha virt. eigenvalues -- 1.06182 1.08343 1.12397 1.16605 1.18652 Alpha virt. eigenvalues -- 1.22355 1.29099 1.31398 1.31706 1.34503 Alpha virt. eigenvalues -- 1.36275 1.37099 1.41642 1.42442 1.42961 Alpha virt. eigenvalues -- 1.48828 1.55766 1.62374 1.64197 1.72124 Alpha virt. eigenvalues -- 1.76354 1.83717 2.11161 2.18018 2.27191 Alpha virt. eigenvalues -- 2.72360 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.317417 0.404843 0.446706 -0.046497 -0.049741 0.454472 2 H 0.404843 0.453986 -0.039056 -0.001274 0.001812 -0.038135 3 C 0.446706 -0.039056 5.353499 0.391504 0.400957 -0.093132 4 H -0.046497 -0.001274 0.391504 0.455291 -0.020649 0.002324 5 H -0.049741 0.001812 0.400957 -0.020649 0.453994 0.001872 6 C 0.454472 -0.038135 -0.093132 0.002324 0.001872 5.368372 7 H -0.046381 -0.001311 0.002347 -0.000044 0.000002 0.392224 8 H -0.050549 0.001832 0.001742 0.000007 0.001323 0.403316 9 C -0.070719 0.000433 -0.043208 0.000990 -0.006117 -0.061141 10 H 0.000556 0.000003 0.000321 -0.000007 0.000613 0.000205 11 C -0.056144 0.000397 0.045680 -0.004060 -0.018847 -0.019342 12 H 0.001023 -0.000013 -0.007569 -0.000381 -0.001445 0.000173 13 H -0.006867 0.000472 -0.016726 -0.000657 0.001334 0.000640 14 C -0.039878 0.000240 -0.010674 0.000032 0.000338 0.045953 15 H 0.000898 -0.000006 0.000039 0.000000 -0.000001 -0.004813 16 H -0.004041 0.000486 0.000317 0.000000 0.000018 -0.013848 7 8 9 10 11 12 1 C -0.046381 -0.050549 -0.070719 0.000556 -0.056144 0.001023 2 H -0.001311 0.001832 0.000433 0.000003 0.000397 -0.000013 3 C 0.002347 0.001742 -0.043208 0.000321 0.045680 -0.007569 4 H -0.000044 0.000007 0.000990 -0.000007 -0.004060 -0.000381 5 H 0.000002 0.001323 -0.006117 0.000613 -0.018847 -0.001445 6 C 0.392224 0.403316 -0.061141 0.000205 -0.019342 0.000173 7 H 0.456086 -0.020543 0.000952 -0.000010 0.000152 0.000000 8 H -0.020543 0.459291 -0.009510 0.000613 0.000633 -0.000007 9 C 0.000952 -0.009510 5.333568 0.404370 0.452512 -0.047106 10 H -0.000010 0.000613 0.404370 0.454191 -0.038388 -0.001285 11 C 0.000152 0.000633 0.452512 -0.038388 5.374241 0.393239 12 H 0.000000 -0.000007 -0.047106 -0.001285 0.393239 0.458262 13 H -0.000003 0.000030 -0.050258 0.001832 0.401578 -0.020254 14 C -0.005387 -0.019293 0.450279 -0.039267 -0.093110 0.002356 15 H -0.000421 -0.000569 -0.047038 -0.001238 0.002338 -0.000045 16 H -0.000893 0.001236 -0.049487 0.001819 0.001664 0.000002 13 14 15 16 1 C -0.006867 -0.039878 0.000898 -0.004041 2 H 0.000472 0.000240 -0.000006 0.000486 3 C -0.016726 -0.010674 0.000039 0.000317 4 H -0.000657 0.000032 0.000000 0.000000 5 H 0.001334 0.000338 -0.000001 0.000018 6 C 0.000640 0.045953 -0.004813 -0.013848 7 H -0.000003 -0.005387 -0.000421 -0.000893 8 H 0.000030 -0.019293 -0.000569 0.001236 9 C -0.050258 0.450279 -0.047038 -0.049487 10 H 0.001832 -0.039267 -0.001238 0.001819 11 C 0.401578 -0.093110 0.002338 0.001664 12 H -0.020254 0.002356 -0.000045 0.000002 13 H 0.454570 0.001675 0.000006 0.001343 14 C 0.001675 5.344584 0.391214 0.398349 15 H 0.000006 0.391214 0.455247 -0.020426 16 H 0.001343 0.398349 -0.020426 0.449756 Mulliken atomic charges: 1 1 C -0.255099 2 H 0.215292 3 C -0.432746 4 H 0.223421 5 H 0.234537 6 C -0.439141 7 H 0.223230 8 H 0.230448 9 C -0.258520 10 H 0.215674 11 C -0.442543 12 H 0.223051 13 H 0.231286 14 C -0.427410 15 H 0.224815 16 H 0.233706 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.039807 3 C 0.025212 6 C 0.014537 9 C -0.042846 11 C 0.011794 14 C 0.031110 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.521606 2 H 0.482247 3 C -0.825931 4 H 0.536247 5 H 0.324718 6 C -0.833126 7 H 0.512176 8 H 0.320531 9 C -0.506248 10 H 0.472428 11 C -0.838249 12 H 0.502885 13 H 0.332011 14 C -0.826821 15 H 0.529952 16 H 0.338787 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.039359 2 H 0.000000 3 C 0.035033 4 H 0.000000 5 H 0.000000 6 C -0.000419 7 H 0.000000 8 H 0.000000 9 C -0.033821 10 H 0.000000 11 C -0.003352 12 H 0.000000 13 H 0.000000 14 C 0.041918 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 573.9270 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0449 Y= 0.0122 Z= 0.0278 Tot= 0.0542 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0625 YY= -41.0336 ZZ= -37.1408 XY= 5.6071 XZ= -2.3860 YZ= 2.6192 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6502 YY= -1.6213 ZZ= 2.2715 XY= 5.6071 XZ= -2.3860 YZ= 2.6192 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0471 YYY= 0.5487 ZZZ= 0.2226 XYY= -0.2244 XXY= 0.2222 XXZ= 0.3856 XZZ= 0.2533 YZZ= -0.2505 YYZ= 0.1510 XYZ= -0.2152 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -367.5990 YYYY= -340.5973 ZZZZ= -90.3337 XXXY= 24.4049 XXXZ= -14.0926 YYYX= 22.8122 YYYZ= 13.9157 ZZZX= -4.8866 ZZZY= 5.5030 XXYY= -120.5750 XXZZ= -75.8952 YYZZ= -71.0100 XXYZ= 3.3257 YYXZ= -3.1158 ZZXY= 2.6676 N-N= 2.307378241911D+02 E-N=-9.996428249838D+02 KE= 2.311725657464D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 76.322 5.650 70.217 -0.412 1.163 46.566 Calling FoFJK, ICntrl= 100147 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 -0.028953434 0.020324841 -0.043988881 2 1 0.000777572 -0.000176315 0.000975389 3 6 0.031207110 -0.025889692 0.010924537 4 1 -0.002852774 0.002030465 -0.003969182 5 1 -0.010799605 0.013947094 -0.016338452 6 6 0.009925962 -0.005932179 0.032580405 7 1 -0.005408440 0.004087456 -0.007195616 8 1 -0.008357488 0.013055086 -0.017818448 9 6 0.031336678 -0.023723729 0.047912050 10 1 -0.000719291 0.000067852 -0.001047989 11 6 -0.007047238 0.008709059 -0.032297955 12 1 0.005866558 -0.004939823 0.007967105 13 1 0.007438586 -0.012663222 0.015957434 14 6 -0.033185053 0.025379670 -0.011219780 15 1 0.003093141 -0.002675984 0.004737083 16 1 0.007677714 -0.011600580 0.012822299 ------------------------------------------------------------------- Cartesian Forces: Max 0.047912050 RMS 0.017841887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011725718 RMS 0.003023173 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 --- -0.02429 0.00245 0.00572 0.00627 0.00782 Eigenvalues --- 0.00820 0.00897 0.00998 0.01128 0.01202 Eigenvalues --- 0.01240 0.01259 0.01268 0.01326 0.01352 Eigenvalues --- 0.01549 0.01643 0.01871 0.02045 0.02141 Eigenvalues --- 0.03084 0.03400 0.03612 0.04428 0.05750 Eigenvalues --- 0.06390 0.06424 0.07706 0.19079 0.23705 Eigenvalues --- 0.24093 0.26584 0.26921 0.28857 0.29261 Eigenvalues --- 0.29555 0.31653 0.32107 0.32271 0.33775 Eigenvalues --- 0.39023 0.39096 Eigenvectors required to have negative eigenvalues: R12 R21 R15 R22 R24 1 -0.29513 0.29401 -0.21741 0.20703 0.17922 R13 D96 D8 D16 D100 1 -0.17510 0.13519 -0.13262 0.13102 -0.13031 RFO step: Lambda0=4.694976811D-06 Lambda=-2.84740357D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.580 Iteration 1 RMS(Cart)= 0.01357979 RMS(Int)= 0.00049947 Iteration 2 RMS(Cart)= 0.00027296 RMS(Int)= 0.00041138 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00041138 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03267 0.00035 0.00000 -0.00015 -0.00015 2.03252 R2 2.62398 -0.01051 0.00000 -0.01542 -0.01509 2.60889 R3 2.62398 -0.01070 0.00000 -0.01434 -0.01442 2.60955 R4 5.08410 0.00630 0.00000 0.08364 0.08355 5.16765 R5 4.96254 0.00047 0.00000 0.03991 0.03974 5.00228 R6 4.74951 0.00574 0.00000 0.09920 0.09919 4.84870 R7 5.17279 -0.00479 0.00000 -0.01662 -0.01667 5.15612 R8 4.97949 0.00143 0.00000 0.04202 0.04224 5.02173 R9 2.02621 -0.00014 0.00000 0.00124 0.00133 2.02754 R10 2.02953 -0.00401 0.00000 -0.00761 -0.00695 2.02259 R11 5.12995 -0.00435 0.00000 -0.00699 -0.00703 5.12291 R12 4.13508 -0.00052 0.00000 -0.03272 -0.03243 4.10264 R13 4.61474 0.00370 0.00000 0.03272 0.03262 4.64737 R14 4.38751 0.00212 0.00000 0.03596 0.03574 4.42325 R15 4.84394 0.00084 0.00000 -0.01156 -0.01162 4.83233 R16 4.83979 0.00317 0.00000 0.06442 0.06469 4.90448 R17 4.29310 0.00375 0.00000 0.05147 0.05095 4.34405 R18 2.02621 -0.00149 0.00000 -0.00062 -0.00056 2.02565 R19 2.02953 -0.00384 0.00000 -0.00710 -0.00680 2.02274 R20 4.89235 0.00097 0.00000 0.04576 0.04560 4.93795 R21 4.16086 -0.00070 0.00000 -0.04209 -0.04180 4.11906 R22 4.80450 0.00104 0.00000 -0.01130 -0.01151 4.79299 R23 4.46881 0.00194 0.00000 0.02496 0.02461 4.49343 R24 4.67682 0.00358 0.00000 0.02278 0.02274 4.69955 R25 4.57420 0.00687 0.00000 0.11320 0.11325 4.68744 R26 4.34933 0.00209 0.00000 0.03555 0.03521 4.38453 R27 2.03267 0.00048 0.00000 0.00007 0.00007 2.03274 R28 2.62398 -0.01095 0.00000 -0.01606 -0.01619 2.60779 R29 2.62398 -0.01173 0.00000 -0.01599 -0.01546 2.60851 R30 2.02621 -0.00163 0.00000 -0.00089 -0.00076 2.02545 R31 2.02953 -0.00378 0.00000 -0.00686 -0.00662 2.02292 R32 2.02621 -0.00031 0.00000 0.00093 0.00105 2.02726 R33 2.02953 -0.00309 0.00000 -0.00586 -0.00540 2.02414 A1 2.05682 0.00182 0.00000 0.00757 0.00735 2.06417 A2 2.05682 0.00134 0.00000 0.00554 0.00543 2.06225 A3 2.22737 -0.00118 0.00000 -0.00935 -0.00941 2.21796 A4 1.96953 0.00015 0.00000 -0.00288 -0.00294 1.96660 A5 1.55113 0.00112 0.00000 0.00307 0.00310 1.55423 A6 1.93305 0.00050 0.00000 0.00152 0.00151 1.93456 A7 1.53230 0.00087 0.00000 0.00263 0.00274 1.53504 A8 2.16954 -0.00316 0.00000 -0.01311 -0.01414 2.15540 A9 1.84469 -0.00512 0.00000 -0.03585 -0.03618 1.80851 A10 2.07610 -0.00492 0.00000 -0.04509 -0.04526 2.03084 A11 1.76268 -0.00361 0.00000 -0.01951 -0.01964 1.74304 A12 2.01231 -0.00391 0.00000 -0.03113 -0.03113 1.98117 A13 0.84935 -0.00327 0.00000 -0.02040 -0.02031 0.82904 A14 0.83097 -0.00250 0.00000 -0.01355 -0.01376 0.81722 A15 0.95026 -0.00475 0.00000 -0.01171 -0.01193 0.93833 A16 1.09367 -0.00443 0.00000 -0.01966 -0.01975 1.07392 A17 1.09311 -0.00476 0.00000 -0.02034 -0.02039 1.07271 A18 1.04802 -0.00430 0.00000 -0.02804 -0.02787 1.02015 A19 2.11917 -0.00210 0.00000 -0.00637 -0.00732 2.11185 A20 2.11396 0.00453 0.00000 0.01016 0.00782 2.12178 A21 2.05357 0.00234 0.00000 0.03146 0.03145 2.08502 A22 2.05005 -0.00243 0.00000 -0.00379 -0.00493 2.04512 A23 2.23800 -0.00119 0.00000 0.00687 0.00657 2.24457 A24 1.48952 0.00114 0.00000 0.00715 0.00725 1.49678 A25 1.43123 0.00056 0.00000 0.01332 0.01335 1.44458 A26 1.15789 0.00206 0.00000 0.04460 0.04454 1.20243 A27 1.87666 0.00145 0.00000 0.03923 0.03896 1.91562 A28 0.85477 -0.00269 0.00000 -0.00577 -0.00607 0.84870 A29 0.86912 -0.00182 0.00000 -0.00532 -0.00568 0.86344 A30 0.78905 -0.00208 0.00000 -0.00782 -0.00803 0.78102 A31 2.11917 -0.00156 0.00000 -0.00324 -0.00434 2.11483 A32 2.11396 0.00321 0.00000 0.00346 0.00175 2.11571 A33 2.12113 0.00087 0.00000 0.01424 0.01425 2.13538 A34 2.05005 -0.00165 0.00000 -0.00021 -0.00170 2.04834 A35 2.16359 -0.00020 0.00000 0.02450 0.02433 2.18792 A36 1.38390 0.00260 0.00000 0.02749 0.02772 1.41162 A37 1.34826 0.00199 0.00000 0.03578 0.03576 1.38402 A38 1.20532 0.00121 0.00000 0.03693 0.03715 1.24248 A39 1.88888 0.00096 0.00000 0.03639 0.03629 1.92518 A40 0.86524 -0.00311 0.00000 -0.00772 -0.00792 0.85732 A41 0.89369 -0.00225 0.00000 -0.01024 -0.01050 0.88319 A42 0.76299 -0.00156 0.00000 -0.00228 -0.00245 0.76054 A43 0.84231 -0.00261 0.00000 -0.01555 -0.01572 0.82659 A44 0.86237 -0.00338 0.00000 -0.02155 -0.02146 0.84090 A45 2.17117 -0.00096 0.00000 -0.00570 -0.00571 2.16545 A46 0.96165 -0.00470 0.00000 -0.01311 -0.01330 0.94835 A47 1.11843 -0.00491 0.00000 -0.02313 -0.02321 1.09522 A48 1.90789 0.00036 0.00000 0.00374 0.00365 1.91155 A49 1.86412 -0.00494 0.00000 -0.04047 -0.04076 1.82336 A50 1.12000 -0.00470 0.00000 -0.02290 -0.02292 1.09707 A51 1.08661 -0.00468 0.00000 -0.03281 -0.03259 1.05401 A52 1.50394 0.00094 0.00000 0.00468 0.00484 1.50878 A53 2.12948 -0.00522 0.00000 -0.05279 -0.05297 2.07651 A54 1.90417 0.00032 0.00000 0.00129 0.00123 1.90540 A55 1.79301 -0.00371 0.00000 -0.02184 -0.02194 1.77107 A56 1.47799 0.00133 0.00000 0.00733 0.00742 1.48541 A57 2.04541 -0.00414 0.00000 -0.03388 -0.03392 2.01149 A58 2.05682 0.00125 0.00000 0.00618 0.00606 2.06288 A59 2.05682 0.00160 0.00000 0.00666 0.00639 2.06321 A60 2.16954 -0.00285 0.00000 -0.01284 -0.01399 2.15555 A61 0.85478 -0.00280 0.00000 -0.00741 -0.00757 0.84721 A62 0.89814 -0.00223 0.00000 -0.01135 -0.01161 0.88653 A63 2.13135 0.00016 0.00000 0.02557 0.02542 2.15677 A64 0.76935 -0.00178 0.00000 -0.00375 -0.00394 0.76541 A65 2.10471 0.00113 0.00000 0.01564 0.01569 2.12039 A66 1.38189 0.00259 0.00000 0.02768 0.02788 1.40977 A67 1.22305 0.00123 0.00000 0.03433 0.03446 1.25750 A68 1.30095 0.00219 0.00000 0.03736 0.03739 1.33834 A69 1.93347 0.00051 0.00000 0.03114 0.03099 1.96445 A70 2.11917 -0.00148 0.00000 -0.00328 -0.00445 2.11473 A71 2.11396 0.00306 0.00000 0.00292 0.00149 2.11545 A72 2.05005 -0.00158 0.00000 0.00035 -0.00115 2.04890 A73 0.84549 -0.00254 0.00000 -0.00351 -0.00381 0.84169 A74 0.86562 -0.00166 0.00000 -0.00334 -0.00378 0.86184 A75 2.19735 -0.00084 0.00000 0.01302 0.01269 2.21003 A76 0.78520 -0.00207 0.00000 -0.00676 -0.00698 0.77822 A77 2.00652 0.00272 0.00000 0.03737 0.03746 2.04398 A78 1.44345 0.00132 0.00000 0.01173 0.01177 1.45522 A79 1.25407 0.00123 0.00000 0.03625 0.03610 1.29017 A80 1.41185 0.00069 0.00000 0.01649 0.01659 1.42845 A81 1.96170 0.00069 0.00000 0.03137 0.03103 1.99273 A82 2.11917 -0.00176 0.00000 -0.00434 -0.00559 2.11358 A83 2.11396 0.00436 0.00000 0.00766 0.00548 2.11945 A84 2.05005 -0.00260 0.00000 -0.00332 -0.00455 2.04550 D1 0.00000 0.00364 0.00000 0.05176 0.05176 0.05176 D2 3.14159 -0.00377 0.00000 -0.05197 -0.05222 3.08937 D3 -1.78521 0.00178 0.00000 0.02313 0.02345 -1.76176 D4 3.14159 -0.00050 0.00000 -0.00557 -0.00538 3.13621 D5 0.00000 -0.00792 0.00000 -0.10930 -0.10937 -0.10937 D6 1.35638 -0.00237 0.00000 -0.03420 -0.03369 1.32269 D7 2.17092 0.00132 0.00000 0.02926 0.02916 2.20008 D8 -0.97068 -0.00609 0.00000 -0.07448 -0.07482 -1.04550 D9 0.38570 -0.00054 0.00000 0.00062 0.00085 0.38656 D10 1.81575 0.00273 0.00000 0.02980 0.02980 1.84556 D11 -1.32584 -0.00469 0.00000 -0.07394 -0.07418 -1.40002 D12 0.03054 0.00086 0.00000 0.00116 0.00149 0.03204 D13 0.00000 -0.00350 0.00000 -0.05501 -0.05498 -0.05498 D14 3.14159 0.00333 0.00000 0.04706 0.04715 -3.09444 D15 1.69044 -0.00044 0.00000 -0.01003 -0.01002 1.68042 D16 3.14159 0.00065 0.00000 0.00233 0.00211 -3.13949 D17 0.00000 0.00747 0.00000 0.10440 0.10423 0.10423 D18 -1.45115 0.00371 0.00000 0.04730 0.04706 -1.40409 D19 -2.15310 -0.00172 0.00000 -0.03973 -0.03954 -2.19264 D20 0.98849 0.00510 0.00000 0.06235 0.06259 1.05108 D21 -0.46266 0.00133 0.00000 0.00525 0.00542 -0.45725 D22 -1.79783 -0.00321 0.00000 -0.04203 -0.04197 -1.83980 D23 1.34376 0.00362 0.00000 0.06004 0.06016 1.40392 D24 -0.10740 -0.00015 0.00000 0.00295 0.00299 -0.10441 D25 2.40310 0.00080 0.00000 0.00603 0.00601 2.40911 D26 -2.36637 -0.00157 0.00000 -0.01454 -0.01434 -2.38071 D27 -3.11219 -0.00007 0.00000 -0.00139 -0.00138 -3.11357 D28 1.62312 0.00221 0.00000 0.02020 0.01993 1.64305 D29 3.13683 -0.00016 0.00000 -0.00038 -0.00042 3.13641 D30 2.39101 0.00134 0.00000 0.01277 0.01254 2.40355 D31 3.09634 0.00016 0.00000 0.00388 0.00386 3.10020 D32 -1.67314 -0.00221 0.00000 -0.01669 -0.01648 -1.68962 D33 -2.41896 -0.00071 0.00000 -0.00354 -0.00353 -2.42248 D34 1.42116 0.00045 0.00000 0.00143 0.00138 1.42254 D35 2.44004 0.00029 0.00000 0.00524 0.00519 2.44524 D36 1.99464 0.00035 0.00000 -0.00454 -0.00441 1.99024 D37 -2.64996 -0.00025 0.00000 -0.00650 -0.00656 -2.65653 D38 -1.63108 -0.00041 0.00000 -0.00270 -0.00275 -1.63383 D39 -2.07648 -0.00035 0.00000 -0.01247 -0.01235 -2.08883 D40 -3.11882 -0.00046 0.00000 0.00168 0.00166 -3.11716 D41 -2.09993 -0.00062 0.00000 0.00548 0.00548 -2.09446 D42 -2.54533 -0.00055 0.00000 -0.00429 -0.00413 -2.54946 D43 2.72395 -0.00111 0.00000 -0.00474 -0.00468 2.71927 D44 -2.54035 -0.00127 0.00000 -0.00094 -0.00087 -2.54122 D45 -2.98575 -0.00120 0.00000 -0.01071 -0.01047 -2.99622 D46 -1.40395 -0.00072 0.00000 -0.00737 -0.00739 -1.41134 D47 -2.46656 0.00010 0.00000 -0.00126 -0.00133 -2.46789 D48 -1.95648 -0.00008 0.00000 0.00324 0.00323 -1.95325 D49 2.63285 0.00030 0.00000 0.00758 0.00750 2.64035 D50 1.57025 0.00112 0.00000 0.01368 0.01356 1.58381 D51 2.08033 0.00094 0.00000 0.01818 0.01811 2.09844 D52 3.06660 0.00043 0.00000 -0.00030 -0.00016 3.06645 D53 2.00400 0.00125 0.00000 0.00581 0.00590 2.00990 D54 2.51408 0.00107 0.00000 0.01030 0.01046 2.52454 D55 -2.75307 0.00061 0.00000 0.00006 0.00014 -2.75293 D56 2.46751 0.00142 0.00000 0.00616 0.00620 2.47371 D57 2.97759 0.00124 0.00000 0.01066 0.01076 2.98834 D58 -2.51129 -0.00087 0.00000 -0.00970 -0.00975 -2.52104 D59 -2.97381 -0.00104 0.00000 -0.01091 -0.01090 -2.98471 D60 2.02186 0.00005 0.00000 -0.00587 -0.00581 2.01605 D61 -2.01807 -0.00111 0.00000 -0.02292 -0.02280 -2.04087 D62 -3.11655 -0.00030 0.00000 0.00276 0.00263 -3.11392 D63 2.70411 -0.00047 0.00000 0.00155 0.00149 2.70560 D64 1.41660 0.00061 0.00000 0.00658 0.00657 1.42317 D65 -2.62333 -0.00055 0.00000 -0.01046 -0.01041 -2.63374 D66 -2.05482 -0.00098 0.00000 -0.00270 -0.00280 -2.05762 D67 -2.51735 -0.00115 0.00000 -0.00390 -0.00394 -2.52129 D68 2.47832 -0.00006 0.00000 0.00113 0.00114 2.47947 D69 -1.56160 -0.00122 0.00000 -0.01591 -0.01584 -1.57745 D70 1.94914 0.00092 0.00000 0.01879 0.01906 1.96820 D71 1.06705 -0.00013 0.00000 -0.02862 -0.02789 1.03916 D72 2.54932 0.00084 0.00000 0.00648 0.00638 2.55571 D73 2.98431 0.00135 0.00000 0.01348 0.01320 2.99752 D74 -1.97680 0.00004 0.00000 0.00739 0.00721 -1.96959 D75 2.11066 0.00059 0.00000 0.01228 0.01220 2.12286 D76 3.06877 0.00074 0.00000 -0.00020 0.00001 3.06877 D77 -2.77943 0.00125 0.00000 0.00679 0.00683 -2.77260 D78 -1.45736 -0.00006 0.00000 0.00070 0.00083 -1.45653 D79 2.63010 0.00049 0.00000 0.00560 0.00583 2.63593 D80 2.06062 0.00048 0.00000 -0.00538 -0.00523 2.05539 D81 2.49561 0.00098 0.00000 0.00161 0.00159 2.49720 D82 -2.46551 -0.00032 0.00000 -0.00448 -0.00440 -2.46991 D83 1.62196 0.00022 0.00000 0.00042 0.00059 1.62255 D84 -2.01963 0.00079 0.00000 -0.01015 -0.00975 -2.02939 D85 -1.05733 0.00113 0.00000 0.03394 0.03367 -1.02366 D86 0.41648 -0.00114 0.00000 -0.00283 -0.00297 0.41351 D87 2.09299 0.00213 0.00000 0.04282 0.04262 2.13561 D88 -1.04860 -0.00496 0.00000 -0.05693 -0.05717 -1.10577 D89 0.04849 0.00041 0.00000 0.00050 0.00042 0.04891 D90 1.72500 0.00368 0.00000 0.04614 0.04602 1.77102 D91 -1.41659 -0.00341 0.00000 -0.05361 -0.05377 -1.47037 D92 -1.67651 0.00050 0.00000 0.00821 0.00826 -1.66825 D93 0.00000 0.00377 0.00000 0.05385 0.05386 0.05386 D94 3.14159 -0.00332 0.00000 -0.04590 -0.04593 3.09566 D95 1.46508 -0.00384 0.00000 -0.05285 -0.05258 1.41251 D96 3.14159 -0.00057 0.00000 -0.00721 -0.00698 3.13461 D97 0.00000 -0.00766 0.00000 -0.10696 -0.10677 -0.10677 D98 -0.46222 0.00108 0.00000 0.00330 0.00312 -0.45909 D99 -2.15355 -0.00150 0.00000 -0.03459 -0.03454 -2.18809 D100 0.98805 0.00583 0.00000 0.07166 0.07191 1.05995 D101 -0.12301 -0.00029 0.00000 0.00471 0.00426 -0.11875 D102 -1.81434 -0.00287 0.00000 -0.03318 -0.03341 -1.84775 D103 1.32725 0.00446 0.00000 0.07308 0.07304 1.40030 D104 1.69133 -0.00141 0.00000 -0.02064 -0.02087 1.67046 D105 0.00000 -0.00399 0.00000 -0.05854 -0.05853 -0.05853 D106 -3.14159 0.00334 0.00000 0.04772 0.04792 -3.09368 D107 -1.45027 0.00292 0.00000 0.04042 0.03998 -1.41028 D108 3.14159 0.00035 0.00000 0.00252 0.00232 -3.13928 D109 0.00000 0.00767 0.00000 0.10878 0.10877 0.10877 Item Value Threshold Converged? Maximum Force 0.011726 0.000450 NO RMS Force 0.003023 0.000300 NO Maximum Displacement 0.071199 0.001800 NO RMS Displacement 0.013668 0.001200 NO Predicted change in Energy=-1.483019D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.995104 1.985040 -2.085691 2 1 0 2.619730 2.859055 -2.033026 3 6 0 0.883950 1.925289 -1.268546 4 1 0 0.621196 2.748102 -0.632058 5 1 0 0.200510 1.102712 -1.311356 6 6 0 2.384039 0.955390 -2.919647 7 1 0 3.255630 1.041121 -3.537718 8 1 0 1.777955 0.081698 -3.042323 9 6 0 2.263926 -0.322929 -0.643796 10 1 0 1.623338 -1.180079 -0.753474 11 6 0 1.867216 0.681895 0.214865 12 1 0 0.971442 0.592848 0.796644 13 1 0 2.486830 1.536598 0.392323 14 6 0 3.402832 -0.255712 -1.420832 15 1 0 3.673863 -1.059588 -2.077480 16 1 0 4.099120 0.552296 -1.322763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075563 0.000000 3 C 1.380564 2.114067 0.000000 4 H 2.140779 2.443187 1.072930 0.000000 5 H 2.144450 3.075415 1.070307 1.829134 0.000000 6 C 1.380917 2.113194 2.432510 3.399190 2.715898 7 H 2.142029 2.444044 3.399376 4.277486 3.780772 8 H 2.141264 3.072618 2.710048 3.775868 2.554809 9 C 2.734602 3.490213 2.710928 3.482805 2.595337 10 H 3.454126 4.352546 3.233466 4.055815 2.747145 11 C 2.647093 3.218590 2.171025 2.557158 2.298771 12 H 3.360645 3.982409 2.459281 2.609402 2.301730 13 H 2.565823 2.765660 2.340682 2.449018 2.884101 14 C 2.728499 3.269527 3.335375 4.169240 3.480254 15 H 3.476788 4.058194 4.165030 5.089845 4.162531 16 H 2.657385 2.830938 3.496479 4.170683 3.937290 6 7 8 9 10 6 C 0.000000 7 H 1.071930 0.000000 8 H 1.070385 1.830146 0.000000 9 C 2.613048 3.349462 2.480488 0.000000 10 H 3.135474 3.917923 2.618171 1.075680 0.000000 11 C 3.188584 4.017289 3.313228 1.379982 2.112842 12 H 3.992202 4.919873 3.955933 2.141035 2.443584 13 H 3.364151 4.035068 3.796845 2.140343 3.072263 14 C 2.179714 2.486896 2.320195 1.380366 2.113391 15 H 2.536341 2.592334 2.414109 2.141503 2.443801 16 H 2.377819 2.420010 2.926800 2.143584 3.074852 11 12 13 14 15 11 C 0.000000 12 H 1.071824 0.000000 13 H 1.070481 1.830448 0.000000 14 C 2.431610 3.398369 2.709053 0.000000 15 H 3.398761 4.277173 3.774805 1.072781 0.000000 16 H 2.713391 3.778346 2.551441 1.071126 1.829921 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 1.117505 -0.743403 0.303746 2 1 0 1.465554 -1.011801 1.285407 3 6 0 1.588175 0.425685 -0.259869 4 1 0 2.318650 1.027690 0.245279 5 1 0 1.313929 0.719566 -1.251827 6 6 0 0.174389 -1.553433 -0.297350 7 1 0 -0.166370 -2.453208 0.175218 8 1 0 -0.174374 -1.356619 -1.289999 9 6 0 -1.105704 0.724534 -0.313142 10 1 0 -1.423226 0.944349 -1.317109 11 6 0 -0.181702 1.562769 0.276716 12 1 0 0.175037 2.438175 -0.228466 13 1 0 0.136496 1.413581 1.287865 14 6 0 -1.591528 -0.418381 0.289460 15 1 0 -2.308574 -1.043976 -0.205855 16 1 0 -1.343936 -0.664391 1.302124 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5512900 3.9561444 2.4503247 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.2132342247 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687201. SCF Done: E(RHF) = -231.590029702 A.U. after 13 cycles Convg = 0.8709D-08 -V/T = 2.0014 Calling FoFJK, ICntrl= 2127 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 -0.022337286 0.018103114 -0.035221687 2 1 0.000598794 -0.000280120 0.001081820 3 6 0.022602216 -0.018446913 0.014042635 4 1 -0.002760315 0.001120028 -0.003061039 5 1 -0.009845708 0.010205034 -0.013866179 6 6 0.012766856 -0.008309920 0.024185666 7 1 -0.004255792 0.002829625 -0.006288361 8 1 -0.008010204 0.009428986 -0.015152908 9 6 0.023721372 -0.021033819 0.038272637 10 1 -0.000496342 0.000201082 -0.000949596 11 6 -0.010261317 0.010363864 -0.023668169 12 1 0.004561385 -0.003462308 0.006975146 13 1 0.007171039 -0.009062924 0.013698376 14 6 -0.023562392 0.018712172 -0.014697283 15 1 0.002953109 -0.001736099 0.003758555 16 1 0.007154583 -0.008631801 0.010890386 ------------------------------------------------------------------- Cartesian Forces: Max 0.038272637 RMS 0.014312199 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006477015 RMS 0.002008220 Search for a saddle point. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.02428 0.00245 0.00584 0.00637 0.00781 Eigenvalues --- 0.00818 0.00892 0.00998 0.01128 0.01204 Eigenvalues --- 0.01236 0.01257 0.01266 0.01326 0.01353 Eigenvalues --- 0.01547 0.01642 0.01870 0.02042 0.02140 Eigenvalues --- 0.03082 0.03398 0.03609 0.04427 0.05739 Eigenvalues --- 0.06376 0.06409 0.07682 0.19061 0.23695 Eigenvalues --- 0.24079 0.26578 0.26910 0.28852 0.29237 Eigenvalues --- 0.29551 0.31643 0.32099 0.32255 0.33785 Eigenvalues --- 0.39023 0.39095 Eigenvectors required to have negative eigenvalues: R12 R21 R15 R22 R24 1 -0.29568 0.29482 -0.21762 0.20769 0.17933 R13 D96 D8 D16 D100 1 -0.17544 0.13408 -0.13198 0.12988 -0.12910 RFO step: Lambda0=5.187456637D-07 Lambda=-2.17805699D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.594 Iteration 1 RMS(Cart)= 0.01285982 RMS(Int)= 0.00055318 Iteration 2 RMS(Cart)= 0.00029692 RMS(Int)= 0.00045433 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00045433 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03252 0.00017 0.00000 -0.00032 -0.00032 2.03219 R2 2.60889 -0.00457 0.00000 -0.00440 -0.00415 2.60474 R3 2.60955 -0.00462 0.00000 -0.00422 -0.00437 2.60518 R4 5.16765 0.00498 0.00000 0.07632 0.07634 5.24399 R5 5.00228 0.00139 0.00000 0.03378 0.03355 5.03583 R6 4.84870 0.00526 0.00000 0.10032 0.10048 4.94918 R7 5.15612 -0.00231 0.00000 -0.01689 -0.01716 5.13895 R8 5.02173 0.00186 0.00000 0.04459 0.04508 5.06681 R9 2.02754 0.00002 0.00000 0.00110 0.00129 2.02883 R10 2.02259 -0.00186 0.00000 -0.00230 -0.00154 2.02104 R11 5.12291 -0.00190 0.00000 -0.00792 -0.00824 5.11467 R12 4.10264 -0.00113 0.00000 -0.04376 -0.04375 4.05890 R13 4.64737 0.00246 0.00000 0.02406 0.02381 4.67118 R14 4.42325 0.00184 0.00000 0.03470 0.03449 4.45774 R15 4.83233 -0.00002 0.00000 -0.02138 -0.02162 4.81071 R16 4.90448 0.00326 0.00000 0.06819 0.06876 4.97324 R17 4.34405 0.00288 0.00000 0.04994 0.04970 4.39375 R18 2.02565 -0.00057 0.00000 0.00053 0.00068 2.02633 R19 2.02274 -0.00176 0.00000 -0.00230 -0.00186 2.02087 R20 4.93795 0.00177 0.00000 0.04114 0.04091 4.97886 R21 4.11906 -0.00135 0.00000 -0.05018 -0.05017 4.06889 R22 4.79299 0.00016 0.00000 -0.01819 -0.01855 4.77444 R23 4.49343 0.00143 0.00000 0.02302 0.02293 4.51636 R24 4.69955 0.00220 0.00000 0.01506 0.01487 4.71442 R25 4.68744 0.00613 0.00000 0.11552 0.11575 4.80319 R26 4.38453 0.00187 0.00000 0.03636 0.03605 4.42058 R27 2.03274 0.00023 0.00000 -0.00025 -0.00025 2.03249 R28 2.60779 -0.00471 0.00000 -0.00462 -0.00480 2.60298 R29 2.60851 -0.00514 0.00000 -0.00451 -0.00407 2.60445 R30 2.02545 -0.00066 0.00000 0.00048 0.00069 2.02615 R31 2.02292 -0.00173 0.00000 -0.00225 -0.00186 2.02105 R32 2.02726 -0.00006 0.00000 0.00096 0.00117 2.02843 R33 2.02414 -0.00142 0.00000 -0.00184 -0.00135 2.02279 A1 2.06417 0.00095 0.00000 0.00465 0.00436 2.06853 A2 2.06225 0.00070 0.00000 0.00403 0.00389 2.06615 A3 2.21796 -0.00074 0.00000 -0.01031 -0.01037 2.20759 A4 1.96660 -0.00004 0.00000 -0.00489 -0.00492 1.96168 A5 1.55423 0.00054 0.00000 0.00005 0.00018 1.55441 A6 1.93456 0.00025 0.00000 0.00000 0.00002 1.93458 A7 1.53504 0.00046 0.00000 0.00080 0.00097 1.53602 A8 2.15540 -0.00181 0.00000 -0.01151 -0.01256 2.14284 A9 1.80851 -0.00320 0.00000 -0.03290 -0.03321 1.77530 A10 2.03084 -0.00333 0.00000 -0.04336 -0.04362 1.98722 A11 1.74304 -0.00201 0.00000 -0.01666 -0.01683 1.72621 A12 1.98117 -0.00243 0.00000 -0.02891 -0.02904 1.95213 A13 0.82904 -0.00186 0.00000 -0.01730 -0.01737 0.81167 A14 0.81722 -0.00142 0.00000 -0.01217 -0.01246 0.80475 A15 0.93833 -0.00226 0.00000 -0.00635 -0.00662 0.93171 A16 1.07392 -0.00232 0.00000 -0.01553 -0.01575 1.05817 A17 1.07271 -0.00247 0.00000 -0.01555 -0.01572 1.05699 A18 1.02015 -0.00244 0.00000 -0.02472 -0.02471 0.99544 A19 2.11185 -0.00116 0.00000 -0.00496 -0.00597 2.10588 A20 2.12178 0.00193 0.00000 -0.00070 -0.00336 2.11841 A21 2.08502 0.00191 0.00000 0.03168 0.03170 2.11672 A22 2.04512 -0.00128 0.00000 -0.00370 -0.00501 2.04011 A23 2.24457 -0.00029 0.00000 0.00951 0.00922 2.25379 A24 1.49678 0.00067 0.00000 0.00659 0.00671 1.50349 A25 1.44458 0.00060 0.00000 0.01426 0.01432 1.45889 A26 1.20243 0.00212 0.00000 0.04986 0.05002 1.25245 A27 1.91562 0.00170 0.00000 0.04479 0.04472 1.96034 A28 0.84870 -0.00125 0.00000 -0.00260 -0.00288 0.84582 A29 0.86344 -0.00090 0.00000 -0.00344 -0.00383 0.85961 A30 0.78102 -0.00109 0.00000 -0.00601 -0.00625 0.77477 A31 2.11483 -0.00084 0.00000 -0.00351 -0.00465 2.11018 A32 2.11571 0.00125 0.00000 -0.00319 -0.00512 2.11060 A33 2.13538 0.00075 0.00000 0.01530 0.01534 2.15072 A34 2.04834 -0.00089 0.00000 -0.00236 -0.00409 2.04426 A35 2.18792 0.00059 0.00000 0.02703 0.02688 2.21480 A36 1.41162 0.00186 0.00000 0.02712 0.02737 1.43899 A37 1.38402 0.00182 0.00000 0.03649 0.03653 1.42055 A38 1.24248 0.00156 0.00000 0.04167 0.04198 1.28445 A39 1.92518 0.00141 0.00000 0.04145 0.04141 1.96659 A40 0.85732 -0.00150 0.00000 -0.00431 -0.00452 0.85280 A41 0.88319 -0.00123 0.00000 -0.00870 -0.00903 0.87416 A42 0.76054 -0.00074 0.00000 -0.00074 -0.00094 0.75960 A43 0.82659 -0.00151 0.00000 -0.01414 -0.01441 0.81217 A44 0.84090 -0.00194 0.00000 -0.01866 -0.01873 0.82217 A45 2.16545 -0.00054 0.00000 -0.00562 -0.00566 2.15979 A46 0.94835 -0.00227 0.00000 -0.00792 -0.00816 0.94019 A47 1.09522 -0.00261 0.00000 -0.01849 -0.01870 1.07651 A48 1.91155 0.00024 0.00000 0.00289 0.00283 1.91437 A49 1.82336 -0.00322 0.00000 -0.03718 -0.03744 1.78592 A50 1.09707 -0.00252 0.00000 -0.01917 -0.01934 1.07773 A51 1.05401 -0.00273 0.00000 -0.03003 -0.02998 1.02403 A52 1.50878 0.00056 0.00000 0.00335 0.00357 1.51235 A53 2.07651 -0.00366 0.00000 -0.05098 -0.05125 2.02527 A54 1.90540 0.00016 0.00000 0.00050 0.00045 1.90584 A55 1.77107 -0.00215 0.00000 -0.02002 -0.02015 1.75092 A56 1.48541 0.00077 0.00000 0.00565 0.00582 1.49123 A57 2.01149 -0.00264 0.00000 -0.03275 -0.03291 1.97858 A58 2.06288 0.00066 0.00000 0.00446 0.00431 2.06718 A59 2.06321 0.00082 0.00000 0.00407 0.00376 2.06697 A60 2.15555 -0.00167 0.00000 -0.01170 -0.01287 2.14268 A61 0.84721 -0.00135 0.00000 -0.00349 -0.00368 0.84353 A62 0.88653 -0.00125 0.00000 -0.00964 -0.01000 0.87653 A63 2.15677 0.00083 0.00000 0.02920 0.02907 2.18584 A64 0.76541 -0.00086 0.00000 -0.00162 -0.00186 0.76355 A65 2.12039 0.00092 0.00000 0.01754 0.01760 2.13799 A66 1.40977 0.00189 0.00000 0.02771 0.02793 1.43770 A67 1.25750 0.00151 0.00000 0.03917 0.03939 1.29689 A68 1.33834 0.00200 0.00000 0.03932 0.03942 1.37776 A69 1.96445 0.00109 0.00000 0.03682 0.03669 2.00114 A70 2.11473 -0.00083 0.00000 -0.00377 -0.00505 2.10968 A71 2.11545 0.00118 0.00000 -0.00324 -0.00495 2.11050 A72 2.04890 -0.00083 0.00000 -0.00180 -0.00358 2.04532 A73 0.84169 -0.00115 0.00000 -0.00079 -0.00106 0.84062 A74 0.86184 -0.00080 0.00000 -0.00210 -0.00256 0.85929 A75 2.21003 0.00000 0.00000 0.01548 0.01519 2.22522 A76 0.77822 -0.00107 0.00000 -0.00520 -0.00546 0.77276 A77 2.04398 0.00223 0.00000 0.03732 0.03741 2.08139 A78 1.45522 0.00086 0.00000 0.01169 0.01176 1.46698 A79 1.29017 0.00147 0.00000 0.03947 0.03954 1.32971 A80 1.42845 0.00075 0.00000 0.01769 0.01784 1.44628 A81 1.99273 0.00109 0.00000 0.03485 0.03472 2.02745 A82 2.11358 -0.00099 0.00000 -0.00401 -0.00529 2.10829 A83 2.11945 0.00181 0.00000 -0.00205 -0.00442 2.11503 A84 2.04550 -0.00135 0.00000 -0.00354 -0.00488 2.04062 D1 0.05176 0.00302 0.00000 0.05445 0.05441 0.10617 D2 3.08937 -0.00315 0.00000 -0.05517 -0.05507 3.03430 D3 -1.76176 0.00151 0.00000 0.02497 0.02516 -1.73660 D4 3.13621 -0.00031 0.00000 -0.00485 -0.00468 3.13153 D5 -0.10937 -0.00648 0.00000 -0.11446 -0.11416 -0.22352 D6 1.32269 -0.00182 0.00000 -0.03433 -0.03393 1.28876 D7 2.20008 0.00139 0.00000 0.03112 0.03108 2.23116 D8 -1.04550 -0.00478 0.00000 -0.07850 -0.07840 -1.12390 D9 0.38656 -0.00012 0.00000 0.00164 0.00183 0.38839 D10 1.84556 0.00201 0.00000 0.02964 0.02976 1.87532 D11 -1.40002 -0.00416 0.00000 -0.07998 -0.07972 -1.47974 D12 0.03204 0.00049 0.00000 0.00016 0.00051 0.03255 D13 -0.05498 -0.00296 0.00000 -0.05785 -0.05780 -0.11278 D14 -3.09444 0.00275 0.00000 0.04958 0.04950 -3.04495 D15 1.68042 -0.00047 0.00000 -0.01191 -0.01184 1.66857 D16 -3.13949 0.00035 0.00000 0.00137 0.00120 -3.13829 D17 0.10423 0.00606 0.00000 0.10879 0.10849 0.21272 D18 -1.40409 0.00284 0.00000 0.04731 0.04715 -1.35694 D19 -2.19264 -0.00180 0.00000 -0.04148 -0.04129 -2.23393 D20 1.05108 0.00392 0.00000 0.06595 0.06601 1.11709 D21 -0.45725 0.00069 0.00000 0.00446 0.00467 -0.45258 D22 -1.83980 -0.00248 0.00000 -0.04161 -0.04162 -1.88142 D23 1.40392 0.00323 0.00000 0.06582 0.06567 1.46959 D24 -0.10441 0.00001 0.00000 0.00433 0.00433 -0.10008 D25 2.40911 0.00045 0.00000 0.00612 0.00610 2.41521 D26 -2.38071 -0.00098 0.00000 -0.01403 -0.01386 -2.39457 D27 -3.11357 -0.00007 0.00000 -0.00199 -0.00198 -3.11555 D28 1.64305 0.00135 0.00000 0.01962 0.01939 1.66244 D29 3.13641 -0.00009 0.00000 -0.00053 -0.00057 3.13584 D30 2.40355 0.00082 0.00000 0.01151 0.01131 2.41486 D31 3.10020 0.00017 0.00000 0.00464 0.00462 3.10482 D32 -1.68962 -0.00127 0.00000 -0.01551 -0.01534 -1.70497 D33 -2.42248 -0.00036 0.00000 -0.00347 -0.00346 -2.42595 D34 1.42254 0.00021 0.00000 0.00110 0.00101 1.42355 D35 2.44524 0.00024 0.00000 0.00546 0.00534 2.45058 D36 1.99024 0.00001 0.00000 -0.00495 -0.00479 1.98544 D37 -2.65653 -0.00027 0.00000 -0.00737 -0.00749 -2.66401 D38 -1.63383 -0.00025 0.00000 -0.00301 -0.00316 -1.63699 D39 -2.08883 -0.00047 0.00000 -0.01342 -0.01329 -2.10212 D40 -3.11716 -0.00011 0.00000 0.00250 0.00244 -3.11472 D41 -2.09446 -0.00009 0.00000 0.00686 0.00676 -2.08770 D42 -2.54946 -0.00031 0.00000 -0.00354 -0.00337 -2.55283 D43 2.71927 -0.00053 0.00000 -0.00365 -0.00359 2.71568 D44 -2.54122 -0.00051 0.00000 0.00071 0.00073 -2.54049 D45 -2.99622 -0.00073 0.00000 -0.00970 -0.00940 -3.00562 D46 -1.41134 -0.00052 0.00000 -0.00762 -0.00761 -1.41895 D47 -2.46789 0.00002 0.00000 -0.00173 -0.00173 -2.46961 D48 -1.95325 0.00007 0.00000 0.00300 0.00300 -1.95025 D49 2.64035 0.00031 0.00000 0.00872 0.00871 2.64906 D50 1.58381 0.00085 0.00000 0.01462 0.01459 1.59840 D51 2.09844 0.00090 0.00000 0.01935 0.01932 2.11776 D52 3.06645 0.00018 0.00000 -0.00009 0.00005 3.06650 D53 2.00990 0.00073 0.00000 0.00580 0.00594 2.01584 D54 2.52454 0.00077 0.00000 0.01053 0.01066 2.53520 D55 -2.75293 0.00024 0.00000 0.00037 0.00041 -2.75252 D56 2.47371 0.00079 0.00000 0.00626 0.00629 2.48000 D57 2.98834 0.00083 0.00000 0.01099 0.01102 2.99936 D58 -2.52104 -0.00064 0.00000 -0.01030 -0.01034 -2.53138 D59 -2.98471 -0.00072 0.00000 -0.01167 -0.01158 -2.99629 D60 2.01605 -0.00015 0.00000 -0.00716 -0.00709 2.00896 D61 -2.04087 -0.00108 0.00000 -0.02448 -0.02440 -2.06527 D62 -3.11392 -0.00004 0.00000 0.00302 0.00287 -3.11105 D63 2.70560 -0.00012 0.00000 0.00165 0.00163 2.70723 D64 1.42317 0.00045 0.00000 0.00616 0.00612 1.42930 D65 -2.63374 -0.00048 0.00000 -0.01116 -0.01119 -2.64493 D66 -2.05762 -0.00051 0.00000 -0.00243 -0.00258 -2.06021 D67 -2.52129 -0.00059 0.00000 -0.00379 -0.00383 -2.52512 D68 2.47947 -0.00002 0.00000 0.00072 0.00067 2.48013 D69 -1.57745 -0.00095 0.00000 -0.01660 -0.01665 -1.59409 D70 1.96820 0.00095 0.00000 0.01840 0.01874 1.98694 D71 1.03916 -0.00074 0.00000 -0.03249 -0.03184 1.00732 D72 2.55571 0.00052 0.00000 0.00570 0.00558 2.56129 D73 2.99752 0.00088 0.00000 0.01291 0.01256 3.01008 D74 -1.96959 0.00022 0.00000 0.00726 0.00706 -1.96254 D75 2.12286 0.00059 0.00000 0.01325 0.01318 2.13604 D76 3.06877 0.00031 0.00000 -0.00038 -0.00015 3.06862 D77 -2.77260 0.00067 0.00000 0.00682 0.00683 -2.76578 D78 -1.45653 0.00001 0.00000 0.00117 0.00132 -1.45521 D79 2.63593 0.00038 0.00000 0.00716 0.00744 2.64337 D80 2.05539 0.00007 0.00000 -0.00561 -0.00541 2.04998 D81 2.49720 0.00043 0.00000 0.00159 0.00157 2.49877 D82 -2.46991 -0.00023 0.00000 -0.00405 -0.00394 -2.47384 D83 1.62255 0.00014 0.00000 0.00193 0.00218 1.62473 D84 -2.02939 0.00014 0.00000 -0.01097 -0.01058 -2.03996 D85 -1.02366 0.00136 0.00000 0.03506 0.03486 -0.98880 D86 0.41351 -0.00055 0.00000 -0.00177 -0.00196 0.41155 D87 2.13561 0.00209 0.00000 0.04583 0.04561 2.18122 D88 -1.10577 -0.00374 0.00000 -0.06113 -0.06121 -1.16698 D89 0.04891 0.00019 0.00000 -0.00060 -0.00062 0.04829 D90 1.77102 0.00283 0.00000 0.04700 0.04694 1.81796 D91 -1.47037 -0.00300 0.00000 -0.05995 -0.05988 -1.53024 D92 -1.66825 0.00046 0.00000 0.00981 0.00980 -1.65844 D93 0.05386 0.00310 0.00000 0.05741 0.05737 0.11123 D94 3.09566 -0.00273 0.00000 -0.04955 -0.04945 3.04621 D95 1.41251 -0.00305 0.00000 -0.05243 -0.05220 1.36031 D96 3.13461 -0.00041 0.00000 -0.00483 -0.00463 3.12998 D97 -0.10677 -0.00624 0.00000 -0.11178 -0.11145 -0.21823 D98 -0.45909 0.00047 0.00000 0.00239 0.00228 -0.45682 D99 -2.18809 -0.00160 0.00000 -0.03642 -0.03637 -2.22446 D100 1.05995 0.00451 0.00000 0.07326 0.07315 1.13310 D101 -0.11875 -0.00009 0.00000 0.00629 0.00582 -0.11294 D102 -1.84775 -0.00216 0.00000 -0.03252 -0.03283 -1.88058 D103 1.40030 0.00395 0.00000 0.07716 0.07668 1.47698 D104 1.67046 -0.00124 0.00000 -0.02076 -0.02086 1.64960 D105 -0.05853 -0.00331 0.00000 -0.05957 -0.05951 -0.11804 D106 -3.09368 0.00280 0.00000 0.05011 0.05001 -3.04367 D107 -1.41028 0.00227 0.00000 0.04147 0.04112 -1.36916 D108 -3.13928 0.00020 0.00000 0.00267 0.00247 -3.13680 D109 0.10877 0.00631 0.00000 0.11234 0.11199 0.22075 Item Value Threshold Converged? Maximum Force 0.006477 0.000450 NO RMS Force 0.002008 0.000300 NO Maximum Displacement 0.072036 0.001800 NO RMS Displacement 0.012943 0.001200 NO Predicted change in Energy=-1.160586D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.991224 1.994155 -2.105343 2 1 0 2.616693 2.867113 -2.048794 3 6 0 0.900862 1.910358 -1.266303 4 1 0 0.625563 2.739225 -0.641936 5 1 0 0.194312 1.111809 -1.349476 6 6 0 2.390445 0.953396 -2.916507 7 1 0 3.245788 1.050314 -3.555879 8 1 0 1.759085 0.104391 -3.072051 9 6 0 2.269188 -0.333887 -0.620897 10 1 0 1.629930 -1.191943 -0.729931 11 6 0 1.863095 0.685071 0.212260 12 1 0 0.984006 0.583528 0.817639 13 1 0 2.504742 1.515640 0.417842 14 6 0 3.384388 -0.240080 -1.425262 15 1 0 3.669667 -1.052538 -2.066131 16 1 0 4.097693 0.547182 -1.294111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075391 0.000000 3 C 1.378368 2.114651 0.000000 4 H 2.135818 2.441353 1.073613 0.000000 5 H 2.139803 3.072144 1.069491 1.826218 0.000000 6 C 1.378603 2.113393 2.420291 3.387871 2.702532 7 H 2.137481 2.442914 3.388290 4.267208 3.766098 8 H 2.135327 3.068417 2.694214 3.759346 2.535876 9 C 2.775000 3.522223 2.706566 3.485106 2.631725 10 H 3.489056 4.380529 3.231641 4.058396 2.784261 11 C 2.664845 3.231344 2.147875 2.545719 2.325072 12 H 3.398261 4.012090 2.471883 2.627902 2.366238 13 H 2.618996 2.814837 2.358935 2.480243 2.936763 14 C 2.719416 3.260797 3.289005 4.135332 3.465534 15 H 3.478656 4.058660 4.133372 5.066791 4.156451 16 H 2.681239 2.853943 3.475450 4.157653 3.944395 6 7 8 9 10 6 C 0.000000 7 H 1.072287 0.000000 8 H 1.069401 1.827333 0.000000 9 C 2.634697 3.388787 2.541741 0.000000 10 H 3.156260 3.952808 2.680053 1.075546 0.000000 11 C 3.184224 4.030398 3.336870 1.377439 2.113119 12 H 4.007334 4.945827 3.994997 2.136055 2.442231 13 H 3.383352 4.068923 3.837575 2.134295 3.068173 14 C 2.153165 2.494765 2.339270 1.378214 2.113681 15 H 2.526523 2.611706 2.449629 2.136938 2.442415 16 H 2.389954 2.468700 2.970896 2.138441 3.071271 11 12 13 14 15 11 C 0.000000 12 H 1.072191 0.000000 13 H 1.069494 1.827924 0.000000 14 C 2.419032 3.386852 2.693207 0.000000 15 H 3.387337 4.266804 3.758020 1.073399 0.000000 16 H 2.698443 3.762427 2.531045 1.070414 1.827109 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 1.241306 -0.561408 0.299076 2 1 0 1.627604 -0.762994 1.282236 3 6 0 1.473598 0.677824 -0.257919 4 1 0 2.108503 1.389390 0.235247 5 1 0 1.196203 0.895335 -1.267647 6 6 0 0.425276 -1.503412 -0.290221 7 1 0 0.263129 -2.457631 0.171272 8 1 0 0.090055 -1.386357 -1.298954 9 6 0 -1.229337 0.546849 -0.307811 10 1 0 -1.581444 0.708548 -1.311142 11 6 0 -0.434061 1.510739 0.271663 12 1 0 -0.254070 2.445330 -0.222034 13 1 0 -0.133472 1.432855 1.295088 14 6 0 -1.475808 -0.672443 0.285527 15 1 0 -2.097502 -1.402623 -0.196677 16 1 0 -1.224847 -0.850748 1.310716 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5675670 3.9587341 2.4531807 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.3666996240 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687201. SCF Done: E(RHF) = -231.601554285 A.U. after 14 cycles Convg = 0.4661D-08 -V/T = 2.0014 Calling FoFJK, ICntrl= 2127 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 -0.017072775 0.014604008 -0.026729220 2 1 0.000552227 -0.000302617 0.001065869 3 6 0.016398118 -0.013626311 0.013231015 4 1 -0.002425122 0.000364060 -0.002282929 5 1 -0.008071072 0.007933599 -0.010803546 6 6 0.012083313 -0.008490144 0.018213593 7 1 -0.003294376 0.001756226 -0.004935138 8 1 -0.006486547 0.006954552 -0.012376572 9 6 0.018029873 -0.016777816 0.029021337 10 1 -0.000415828 0.000221148 -0.000782836 11 6 -0.010129797 0.009813698 -0.017622508 12 1 0.003579876 -0.002186102 0.005544703 13 1 0.005774215 -0.006555825 0.011175821 14 6 -0.017095684 0.013886915 -0.013954627 15 1 0.002573253 -0.000910708 0.002877924 16 1 0.006000324 -0.006684686 0.008357113 ------------------------------------------------------------------- Cartesian Forces: Max 0.029021337 RMS 0.011173740 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005068670 RMS 0.001438156 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.02423 0.00245 0.00598 0.00676 0.00780 Eigenvalues --- 0.00821 0.00884 0.00997 0.01126 0.01211 Eigenvalues --- 0.01243 0.01255 0.01265 0.01324 0.01355 Eigenvalues --- 0.01545 0.01641 0.01865 0.02039 0.02132 Eigenvalues --- 0.03075 0.03392 0.03603 0.04430 0.05705 Eigenvalues --- 0.06334 0.06364 0.07620 0.19008 0.23665 Eigenvalues --- 0.24037 0.26563 0.26871 0.28822 0.29162 Eigenvalues --- 0.29489 0.31610 0.32070 0.32206 0.33775 Eigenvalues --- 0.39024 0.39093 Eigenvectors required to have negative eigenvalues: R12 R21 R15 R22 R24 1 -0.29694 0.29656 -0.21808 0.20865 0.17981 R13 D96 D8 D16 D100 1 -0.17608 0.13277 -0.13020 0.12864 -0.12727 RFO step: Lambda0=1.031452257D-08 Lambda=-1.59544985D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.629 Iteration 1 RMS(Cart)= 0.01232211 RMS(Int)= 0.00060846 Iteration 2 RMS(Cart)= 0.00031902 RMS(Int)= 0.00048986 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00048986 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03219 0.00013 0.00000 -0.00023 -0.00023 2.03197 R2 2.60474 -0.00172 0.00000 0.00155 0.00172 2.60646 R3 2.60518 -0.00159 0.00000 0.00159 0.00140 2.60658 R4 5.24399 0.00369 0.00000 0.06796 0.06805 5.31204 R5 5.03583 0.00137 0.00000 0.02536 0.02509 5.06092 R6 4.94918 0.00436 0.00000 0.09899 0.09925 5.04843 R7 5.13895 -0.00114 0.00000 -0.01912 -0.01949 5.11946 R8 5.06681 0.00187 0.00000 0.04708 0.04767 5.11448 R9 2.02883 0.00005 0.00000 0.00111 0.00135 2.03019 R10 2.02104 -0.00091 0.00000 0.00053 0.00136 2.02240 R11 5.11467 -0.00080 0.00000 -0.01080 -0.01127 5.10340 R12 4.05890 -0.00137 0.00000 -0.05318 -0.05333 4.00556 R13 4.67118 0.00148 0.00000 0.01436 0.01405 4.68523 R14 4.45774 0.00145 0.00000 0.03172 0.03153 4.48927 R15 4.81071 -0.00050 0.00000 -0.03040 -0.03071 4.78000 R16 4.97324 0.00298 0.00000 0.07280 0.07351 5.04675 R17 4.39375 0.00214 0.00000 0.04756 0.04744 4.44119 R18 2.02633 -0.00014 0.00000 0.00137 0.00156 2.02789 R19 2.02087 -0.00077 0.00000 0.00060 0.00116 2.02204 R20 4.97886 0.00165 0.00000 0.03393 0.03363 5.01248 R21 4.06889 -0.00158 0.00000 -0.05766 -0.05779 4.01110 R22 4.77444 -0.00036 0.00000 -0.02466 -0.02508 4.74936 R23 4.51636 0.00101 0.00000 0.01906 0.01907 4.53543 R24 4.71442 0.00120 0.00000 0.00508 0.00485 4.71927 R25 4.80319 0.00507 0.00000 0.11728 0.11758 4.92077 R26 4.42058 0.00151 0.00000 0.03591 0.03562 4.45619 R27 2.03249 0.00015 0.00000 -0.00022 -0.00022 2.03226 R28 2.60298 -0.00164 0.00000 0.00194 0.00173 2.60471 R29 2.60445 -0.00201 0.00000 0.00135 0.00171 2.60616 R30 2.02615 -0.00022 0.00000 0.00136 0.00162 2.02777 R31 2.02105 -0.00073 0.00000 0.00056 0.00104 2.02209 R32 2.02843 0.00002 0.00000 0.00108 0.00132 2.02975 R33 2.02279 -0.00062 0.00000 0.00046 0.00097 2.02376 A1 2.06853 0.00046 0.00000 0.00253 0.00219 2.07072 A2 2.06615 0.00035 0.00000 0.00262 0.00246 2.06860 A3 2.20759 -0.00052 0.00000 -0.01215 -0.01221 2.19538 A4 1.96168 -0.00014 0.00000 -0.00713 -0.00713 1.95454 A5 1.55441 0.00022 0.00000 -0.00275 -0.00256 1.55185 A6 1.93458 0.00010 0.00000 -0.00196 -0.00193 1.93265 A7 1.53602 0.00023 0.00000 -0.00117 -0.00097 1.53505 A8 2.14284 -0.00107 0.00000 -0.01114 -0.01223 2.13061 A9 1.77530 -0.00200 0.00000 -0.03042 -0.03074 1.74455 A10 1.98722 -0.00224 0.00000 -0.04077 -0.04107 1.94615 A11 1.72621 -0.00113 0.00000 -0.01492 -0.01513 1.71108 A12 1.95213 -0.00154 0.00000 -0.02701 -0.02724 1.92489 A13 0.81167 -0.00105 0.00000 -0.01491 -0.01509 0.79658 A14 0.80475 -0.00084 0.00000 -0.01117 -0.01149 0.79326 A15 0.93171 -0.00099 0.00000 -0.00288 -0.00318 0.92853 A16 1.05817 -0.00119 0.00000 -0.01203 -0.01231 1.04586 A17 1.05699 -0.00124 0.00000 -0.01176 -0.01202 1.04497 A18 0.99544 -0.00137 0.00000 -0.02070 -0.02078 0.97466 A19 2.10588 -0.00066 0.00000 -0.00493 -0.00595 2.09993 A20 2.11841 0.00059 0.00000 -0.00764 -0.01040 2.10802 A21 2.11672 0.00146 0.00000 0.03129 0.03134 2.14806 A22 2.04011 -0.00078 0.00000 -0.00717 -0.00863 2.03148 A23 2.25379 0.00010 0.00000 0.01081 0.01055 2.26434 A24 1.50349 0.00038 0.00000 0.00607 0.00621 1.50969 A25 1.45889 0.00052 0.00000 0.01388 0.01395 1.47285 A26 1.25245 0.00192 0.00000 0.05280 0.05308 1.30553 A27 1.96034 0.00164 0.00000 0.04866 0.04871 2.00905 A28 0.84582 -0.00051 0.00000 -0.00042 -0.00069 0.84512 A29 0.85961 -0.00041 0.00000 -0.00202 -0.00243 0.85719 A30 0.77477 -0.00060 0.00000 -0.00524 -0.00552 0.76925 A31 2.11018 -0.00048 0.00000 -0.00456 -0.00568 2.10450 A32 2.11060 0.00031 0.00000 -0.00722 -0.00927 2.10133 A33 2.15072 0.00060 0.00000 0.01632 0.01639 2.16711 A34 2.04426 -0.00062 0.00000 -0.00732 -0.00921 2.03505 A35 2.21480 0.00080 0.00000 0.02700 0.02686 2.24165 A36 1.43899 0.00131 0.00000 0.02576 0.02599 1.46497 A37 1.42055 0.00148 0.00000 0.03421 0.03428 1.45483 A38 1.28445 0.00154 0.00000 0.04461 0.04497 1.32943 A39 1.96659 0.00145 0.00000 0.04529 0.04530 2.01189 A40 0.85280 -0.00069 0.00000 -0.00213 -0.00235 0.85045 A41 0.87416 -0.00069 0.00000 -0.00722 -0.00760 0.86656 A42 0.75960 -0.00035 0.00000 -0.00033 -0.00056 0.75904 A43 0.81217 -0.00092 0.00000 -0.01322 -0.01356 0.79862 A44 0.82217 -0.00111 0.00000 -0.01646 -0.01665 0.80553 A45 2.15979 -0.00032 0.00000 -0.00588 -0.00595 2.15384 A46 0.94019 -0.00101 0.00000 -0.00457 -0.00484 0.93535 A47 1.07651 -0.00136 0.00000 -0.01509 -0.01539 1.06113 A48 1.91437 0.00014 0.00000 0.00169 0.00162 1.91600 A49 1.78592 -0.00207 0.00000 -0.03421 -0.03446 1.75146 A50 1.07773 -0.00135 0.00000 -0.01622 -0.01648 1.06125 A51 1.02403 -0.00159 0.00000 -0.02678 -0.02682 0.99721 A52 1.51235 0.00035 0.00000 0.00241 0.00268 1.51503 A53 2.02527 -0.00254 0.00000 -0.04867 -0.04899 1.97628 A54 1.90584 0.00005 0.00000 -0.00015 -0.00021 1.90563 A55 1.75092 -0.00125 0.00000 -0.01894 -0.01909 1.73183 A56 1.49123 0.00044 0.00000 0.00464 0.00485 1.49608 A57 1.97858 -0.00171 0.00000 -0.03177 -0.03199 1.94659 A58 2.06718 0.00032 0.00000 0.00262 0.00245 2.06963 A59 2.06697 0.00038 0.00000 0.00207 0.00176 2.06873 A60 2.14268 -0.00098 0.00000 -0.01122 -0.01242 2.13026 A61 0.84353 -0.00060 0.00000 -0.00084 -0.00104 0.84249 A62 0.87653 -0.00072 0.00000 -0.00818 -0.00861 0.86793 A63 2.18584 0.00097 0.00000 0.03067 0.03055 2.21639 A64 0.76355 -0.00045 0.00000 -0.00105 -0.00134 0.76221 A65 2.13799 0.00072 0.00000 0.01917 0.01924 2.15723 A66 1.43770 0.00135 0.00000 0.02698 0.02720 1.46491 A67 1.29689 0.00145 0.00000 0.04165 0.04191 1.33881 A68 1.37776 0.00165 0.00000 0.03888 0.03904 1.41680 A69 2.00114 0.00117 0.00000 0.03990 0.03978 2.04092 A70 2.10968 -0.00048 0.00000 -0.00499 -0.00631 2.10337 A71 2.11050 0.00027 0.00000 -0.00711 -0.00897 2.10153 A72 2.04532 -0.00057 0.00000 -0.00689 -0.00885 2.03647 A73 0.84062 -0.00043 0.00000 0.00118 0.00094 0.84156 A74 0.85929 -0.00035 0.00000 -0.00116 -0.00164 0.85764 A75 2.22522 0.00035 0.00000 0.01711 0.01686 2.24208 A76 0.77276 -0.00057 0.00000 -0.00456 -0.00484 0.76792 A77 2.08139 0.00174 0.00000 0.03714 0.03724 2.11863 A78 1.46698 0.00056 0.00000 0.01190 0.01197 1.47894 A79 1.32971 0.00139 0.00000 0.03993 0.04011 1.36982 A80 1.44628 0.00067 0.00000 0.01780 0.01798 1.46426 A81 2.02745 0.00113 0.00000 0.03639 0.03633 2.06378 A82 2.10829 -0.00057 0.00000 -0.00467 -0.00596 2.10234 A83 2.11503 0.00053 0.00000 -0.00782 -0.01018 2.10485 A84 2.04062 -0.00081 0.00000 -0.00720 -0.00863 2.03199 D1 0.10617 0.00239 0.00000 0.05628 0.05618 0.16235 D2 3.03430 -0.00246 0.00000 -0.05538 -0.05507 2.97923 D3 -1.73660 0.00123 0.00000 0.02710 0.02722 -1.70938 D4 3.13153 -0.00019 0.00000 -0.00462 -0.00447 3.12706 D5 -0.22352 -0.00504 0.00000 -0.11628 -0.11572 -0.33924 D6 1.28876 -0.00135 0.00000 -0.03381 -0.03343 1.25533 D7 2.23116 0.00125 0.00000 0.03190 0.03186 2.26301 D8 -1.12390 -0.00360 0.00000 -0.07976 -0.07940 -1.20329 D9 0.38839 0.00009 0.00000 0.00271 0.00289 0.39128 D10 1.87532 0.00150 0.00000 0.03000 0.03013 1.90545 D11 -1.47974 -0.00334 0.00000 -0.08166 -0.08112 -1.56086 D12 0.03255 0.00034 0.00000 0.00081 0.00117 0.03372 D13 -0.11278 -0.00239 0.00000 -0.05907 -0.05897 -0.17174 D14 -3.04495 0.00216 0.00000 0.05063 0.05045 -2.99450 D15 1.66857 -0.00046 0.00000 -0.01405 -0.01396 1.65461 D16 -3.13829 0.00018 0.00000 0.00176 0.00163 -3.13666 D17 0.21272 0.00473 0.00000 0.11146 0.11104 0.32377 D18 -1.35694 0.00211 0.00000 0.04677 0.04664 -1.31031 D19 -2.23393 -0.00156 0.00000 -0.04064 -0.04042 -2.27434 D20 1.11709 0.00299 0.00000 0.06906 0.06900 1.18608 D21 -0.45258 0.00037 0.00000 0.00438 0.00459 -0.44799 D22 -1.88142 -0.00186 0.00000 -0.03995 -0.03998 -1.92141 D23 1.46959 0.00268 0.00000 0.06976 0.06943 1.53902 D24 -0.10008 0.00006 0.00000 0.00507 0.00502 -0.09505 D25 2.41521 0.00025 0.00000 0.00547 0.00542 2.42063 D26 -2.39457 -0.00059 0.00000 -0.01247 -0.01228 -2.40685 D27 -3.11555 -0.00007 0.00000 -0.00266 -0.00264 -3.11819 D28 1.66244 0.00078 0.00000 0.01712 0.01686 1.67930 D29 3.13584 -0.00005 0.00000 -0.00081 -0.00084 3.13501 D30 2.41486 0.00046 0.00000 0.00899 0.00880 2.42367 D31 3.10482 0.00016 0.00000 0.00556 0.00553 3.11034 D32 -1.70497 -0.00067 0.00000 -0.01237 -0.01217 -1.71714 D33 -2.42595 -0.00016 0.00000 -0.00257 -0.00253 -2.42848 D34 1.42355 0.00012 0.00000 0.00147 0.00138 1.42493 D35 2.45058 0.00014 0.00000 0.00474 0.00455 2.45512 D36 1.98544 -0.00011 0.00000 -0.00423 -0.00405 1.98139 D37 -2.66401 -0.00024 0.00000 -0.00818 -0.00830 -2.67231 D38 -1.63699 -0.00022 0.00000 -0.00490 -0.00513 -1.64211 D39 -2.10212 -0.00047 0.00000 -0.01387 -0.01373 -2.11585 D40 -3.11472 0.00006 0.00000 0.00299 0.00290 -3.11182 D41 -2.08770 0.00008 0.00000 0.00626 0.00607 -2.08162 D42 -2.55283 -0.00017 0.00000 -0.00271 -0.00253 -2.55536 D43 2.71568 -0.00018 0.00000 -0.00212 -0.00205 2.71363 D44 -2.54049 -0.00016 0.00000 0.00115 0.00112 -2.53936 D45 -3.00562 -0.00041 0.00000 -0.00782 -0.00748 -3.01310 D46 -1.41895 -0.00039 0.00000 -0.00755 -0.00753 -1.42648 D47 -2.46961 0.00004 0.00000 -0.00111 -0.00105 -2.47066 D48 -1.95025 0.00011 0.00000 0.00188 0.00187 -1.94838 D49 2.64906 0.00027 0.00000 0.00970 0.00972 2.65878 D50 1.59840 0.00069 0.00000 0.01615 0.01620 1.61460 D51 2.11776 0.00076 0.00000 0.01914 0.01912 2.13688 D52 3.06650 0.00007 0.00000 0.00077 0.00090 3.06740 D53 2.01584 0.00050 0.00000 0.00721 0.00738 2.02322 D54 2.53520 0.00057 0.00000 0.01021 0.01030 2.54550 D55 -2.75252 0.00006 0.00000 0.00081 0.00080 -2.75172 D56 2.48000 0.00048 0.00000 0.00725 0.00728 2.48728 D57 2.99936 0.00056 0.00000 0.01025 0.01020 3.00956 D58 -2.53138 -0.00049 0.00000 -0.01019 -0.01021 -2.54159 D59 -2.99629 -0.00049 0.00000 -0.01117 -0.01099 -3.00728 D60 2.00896 -0.00022 0.00000 -0.00777 -0.00768 2.00128 D61 -2.06527 -0.00095 0.00000 -0.02517 -0.02510 -2.09037 D62 -3.11105 0.00005 0.00000 0.00287 0.00272 -3.10833 D63 2.70723 0.00005 0.00000 0.00189 0.00193 2.70916 D64 1.42930 0.00032 0.00000 0.00529 0.00525 1.43454 D65 -2.64493 -0.00041 0.00000 -0.01211 -0.01218 -2.65711 D66 -2.06021 -0.00033 0.00000 -0.00330 -0.00352 -2.06372 D67 -2.52512 -0.00033 0.00000 -0.00428 -0.00430 -2.52942 D68 2.48013 -0.00006 0.00000 -0.00088 -0.00099 2.47915 D69 -1.59409 -0.00079 0.00000 -0.01829 -0.01841 -1.61250 D70 1.98694 0.00078 0.00000 0.01643 0.01680 2.00374 D71 1.00732 -0.00085 0.00000 -0.03283 -0.03223 0.97509 D72 2.56129 0.00032 0.00000 0.00472 0.00459 2.56588 D73 3.01008 0.00052 0.00000 0.01105 0.01063 3.02070 D74 -1.96254 0.00024 0.00000 0.00597 0.00574 -1.95680 D75 2.13604 0.00054 0.00000 0.01351 0.01342 2.14946 D76 3.06862 0.00011 0.00000 0.00034 0.00057 3.06919 D77 -2.76578 0.00031 0.00000 0.00666 0.00661 -2.75916 D78 -1.45521 0.00004 0.00000 0.00159 0.00173 -1.45348 D79 2.64337 0.00033 0.00000 0.00912 0.00941 2.65278 D80 2.04998 -0.00005 0.00000 -0.00383 -0.00358 2.04640 D81 2.49877 0.00015 0.00000 0.00250 0.00246 2.50123 D82 -2.47384 -0.00012 0.00000 -0.00258 -0.00243 -2.47627 D83 1.62473 0.00017 0.00000 0.00495 0.00525 1.62999 D84 -2.03996 -0.00006 0.00000 -0.00867 -0.00827 -2.04823 D85 -0.98880 0.00123 0.00000 0.03383 0.03368 -0.95513 D86 0.41155 -0.00026 0.00000 -0.00136 -0.00156 0.40999 D87 2.18122 0.00179 0.00000 0.04663 0.04636 2.22758 D88 -1.16698 -0.00280 0.00000 -0.06379 -0.06376 -1.23074 D89 0.04829 0.00008 0.00000 -0.00104 -0.00102 0.04728 D90 1.81796 0.00213 0.00000 0.04694 0.04691 1.86487 D91 -1.53024 -0.00246 0.00000 -0.06347 -0.06321 -1.59345 D92 -1.65844 0.00040 0.00000 0.01108 0.01104 -1.64740 D93 0.11123 0.00245 0.00000 0.05907 0.05896 0.17019 D94 3.04621 -0.00214 0.00000 -0.05135 -0.05115 2.99506 D95 1.36031 -0.00231 0.00000 -0.05160 -0.05139 1.30892 D96 3.12998 -0.00026 0.00000 -0.00362 -0.00347 3.12651 D97 -0.21823 -0.00485 0.00000 -0.11403 -0.11358 -0.33181 D98 -0.45682 0.00018 0.00000 0.00252 0.00245 -0.45436 D99 -2.22446 -0.00144 0.00000 -0.03709 -0.03700 -2.26145 D100 1.13310 0.00336 0.00000 0.07289 0.07259 1.20569 D101 -0.11294 -0.00004 0.00000 0.00701 0.00654 -0.10640 D102 -1.88058 -0.00165 0.00000 -0.03260 -0.03291 -1.91349 D103 1.47698 0.00315 0.00000 0.07738 0.07667 1.55365 D104 1.64960 -0.00100 0.00000 -0.02010 -0.02013 1.62947 D105 -0.11804 -0.00261 0.00000 -0.05971 -0.05958 -0.17762 D106 -3.04367 0.00219 0.00000 0.05027 0.05000 -2.99367 D107 -1.36916 0.00172 0.00000 0.04254 0.04222 -1.32694 D108 -3.13680 0.00010 0.00000 0.00293 0.00277 -3.13403 D109 0.22075 0.00491 0.00000 0.11291 0.11236 0.33311 Item Value Threshold Converged? Maximum Force 0.005069 0.000450 NO RMS Force 0.001438 0.000300 NO Maximum Displacement 0.069853 0.001800 NO RMS Displacement 0.012413 0.001200 NO Predicted change in Energy=-8.757994D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.986810 2.001487 -2.123334 2 1 0 2.613890 2.872779 -2.061459 3 6 0 0.915937 1.894992 -1.260606 4 1 0 0.627610 2.729469 -0.648480 5 1 0 0.185966 1.122556 -1.386441 6 6 0 2.398678 0.948317 -2.913132 7 1 0 3.238117 1.056356 -3.572860 8 1 0 1.741555 0.125852 -3.104638 9 6 0 2.275273 -0.342936 -0.599446 10 1 0 1.637031 -1.201710 -0.707614 11 6 0 1.856877 0.691934 0.209161 12 1 0 0.995150 0.577647 0.838284 13 1 0 2.520748 1.497249 0.445255 14 6 0 3.367520 -0.224827 -1.433120 15 1 0 3.666948 -1.045733 -2.057735 16 1 0 4.098571 0.540303 -1.268715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075270 0.000000 3 C 1.379279 2.116714 0.000000 4 H 2.133677 2.441794 1.074329 0.000000 5 H 2.135082 3.068183 1.070210 1.822582 0.000000 6 C 1.379342 2.115471 2.413619 3.381987 2.693927 7 H 2.135454 2.444050 3.382654 4.262165 3.755055 8 H 2.130989 3.065093 2.685508 3.748654 2.522990 9 C 2.811009 3.548657 2.700602 3.486671 2.670624 10 H 3.519529 4.403249 3.227280 4.059137 2.822872 11 C 2.678124 3.238035 2.119653 2.529466 2.350175 12 H 3.432477 4.036888 2.479317 2.641191 2.429219 13 H 2.671516 2.860834 2.375621 2.509700 2.991105 14 C 2.709101 3.249296 3.245559 4.104952 3.455417 15 H 3.480333 4.057545 4.105038 5.047349 4.155641 16 H 2.706468 2.876311 3.458960 4.150266 3.957443 6 7 8 9 10 6 C 0.000000 7 H 1.073113 0.000000 8 H 1.070016 1.823395 0.000000 9 C 2.652491 3.424366 2.603960 0.000000 10 H 3.172858 3.983964 2.742092 1.075428 0.000000 11 C 3.179307 4.042809 3.363779 1.378352 2.115347 12 H 4.022488 4.971746 4.038301 2.133836 2.442933 13 H 3.405141 4.105393 3.884535 2.130244 3.065035 14 C 2.122582 2.497331 2.358116 1.379118 2.115479 15 H 2.513254 2.626457 2.485107 2.134781 2.442892 16 H 2.400045 2.513121 3.016274 2.133647 3.067347 11 12 13 14 15 11 C 0.000000 12 H 1.073048 0.000000 13 H 1.070046 1.824168 0.000000 14 C 2.412380 3.381033 2.685304 0.000000 15 H 3.381518 4.261549 3.747731 1.074099 0.000000 16 H 2.689294 3.751275 2.518524 1.070928 1.823283 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 1.329867 -0.369154 0.294601 2 1 0 1.738701 -0.501471 1.280274 3 6 0 1.327244 0.895543 -0.255803 4 1 0 1.856946 1.697216 0.224739 5 1 0 1.068077 1.045123 -1.283328 6 6 0 0.648534 -1.420531 -0.282441 7 1 0 0.663240 -2.393994 0.168917 8 1 0 0.346600 -1.372386 -1.307844 9 6 0 -1.318972 0.358299 -0.302255 10 1 0 -1.693392 0.459961 -1.305260 11 6 0 -0.657570 1.425735 0.266060 12 1 0 -0.654905 2.384342 -0.216120 13 1 0 -0.391183 1.408367 1.302271 14 6 0 -1.328373 -0.891457 0.280830 15 1 0 -1.846544 -1.707114 -0.188098 16 1 0 -1.091923 -1.010655 1.318505 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5787655 3.9643469 2.4555055 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.4114817395 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687201. SCF Done: E(RHF) = -231.610221665 A.U. after 13 cycles Convg = 0.7574D-08 -V/T = 2.0014 Calling FoFJK, ICntrl= 2127 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 -0.012238269 0.010588863 -0.018667449 2 1 0.000553459 -0.000307911 0.000971595 3 6 0.011139329 -0.009827031 0.010433244 4 1 -0.001862212 -0.000157836 -0.001590242 5 1 -0.005853915 0.006049812 -0.007429052 6 6 0.009437987 -0.007293977 0.013112739 7 1 -0.002355573 0.000921573 -0.003330225 8 1 -0.004408626 0.004995406 -0.009291561 9 6 0.012973357 -0.011957376 0.020316489 10 1 -0.000387033 0.000206037 -0.000593562 11 6 -0.008145729 0.007993891 -0.012635196 12 1 0.002653271 -0.001158190 0.003861287 13 1 0.003885774 -0.004546600 0.008305285 14 6 -0.011811503 0.009785455 -0.011084519 15 1 0.001965823 -0.000286045 0.002036843 16 1 0.004453861 -0.005006071 0.005584324 ------------------------------------------------------------------- Cartesian Forces: Max 0.020316489 RMS 0.008063013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003797749 RMS 0.001007295 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.02415 0.00244 0.00602 0.00713 0.00778 Eigenvalues --- 0.00831 0.00876 0.00996 0.01124 0.01212 Eigenvalues --- 0.01250 0.01255 0.01272 0.01322 0.01362 Eigenvalues --- 0.01541 0.01637 0.01859 0.02038 0.02122 Eigenvalues --- 0.03064 0.03381 0.03592 0.04431 0.05648 Eigenvalues --- 0.06267 0.06292 0.07527 0.18924 0.23608 Eigenvalues --- 0.23963 0.26539 0.26798 0.28763 0.29038 Eigenvalues --- 0.29375 0.31556 0.32017 0.32130 0.33743 Eigenvalues --- 0.39025 0.39090 Eigenvectors required to have negative eigenvalues: R21 R12 R15 R22 R24 1 0.29875 -0.29866 -0.21865 0.20969 0.18047 R13 D96 D8 D16 D100 1 -0.17683 0.13121 -0.12773 0.12725 -0.12488 RFO step: Lambda0=1.276060772D-07 Lambda=-1.03018975D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.700 Iteration 1 RMS(Cart)= 0.01172821 RMS(Int)= 0.00063992 Iteration 2 RMS(Cart)= 0.00032967 RMS(Int)= 0.00050739 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00050739 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03197 0.00013 0.00000 -0.00004 -0.00004 2.03192 R2 2.60646 -0.00039 0.00000 0.00496 0.00508 2.61154 R3 2.60658 -0.00022 0.00000 0.00498 0.00478 2.61136 R4 5.31204 0.00250 0.00000 0.05976 0.05990 5.37194 R5 5.06092 0.00098 0.00000 0.01465 0.01436 5.07528 R6 5.04843 0.00321 0.00000 0.09456 0.09487 5.14330 R7 5.11946 -0.00056 0.00000 -0.02230 -0.02268 5.09677 R8 5.11448 0.00159 0.00000 0.04870 0.04930 5.16378 R9 2.03019 0.00002 0.00000 0.00106 0.00132 2.03151 R10 2.02240 -0.00052 0.00000 0.00215 0.00304 2.02544 R11 5.10340 -0.00031 0.00000 -0.01400 -0.01452 5.08888 R12 4.00556 -0.00130 0.00000 -0.06263 -0.06285 3.94271 R13 4.68523 0.00071 0.00000 0.00204 0.00173 4.68696 R14 4.48927 0.00099 0.00000 0.02641 0.02623 4.51550 R15 4.78000 -0.00070 0.00000 -0.04015 -0.04045 4.73954 R16 5.04675 0.00243 0.00000 0.07766 0.07838 5.12513 R17 4.44119 0.00143 0.00000 0.04264 0.04249 4.48368 R18 2.02789 0.00003 0.00000 0.00180 0.00199 2.02988 R19 2.02204 -0.00036 0.00000 0.00234 0.00304 2.02508 R20 5.01248 0.00118 0.00000 0.02500 0.02461 5.03709 R21 4.01110 -0.00147 0.00000 -0.06630 -0.06650 3.94460 R22 4.74936 -0.00058 0.00000 -0.03230 -0.03269 4.71667 R23 4.53543 0.00060 0.00000 0.01133 0.01134 4.54677 R24 4.71927 0.00047 0.00000 -0.00878 -0.00901 4.71027 R25 4.92077 0.00380 0.00000 0.11876 0.11907 5.03985 R26 4.45619 0.00106 0.00000 0.03354 0.03323 4.48942 R27 2.03226 0.00012 0.00000 -0.00007 -0.00007 2.03219 R28 2.60471 -0.00027 0.00000 0.00559 0.00538 2.61009 R29 2.60616 -0.00056 0.00000 0.00478 0.00508 2.61124 R30 2.02777 -0.00005 0.00000 0.00185 0.00212 2.02989 R31 2.02209 -0.00031 0.00000 0.00224 0.00280 2.02490 R32 2.02975 0.00001 0.00000 0.00111 0.00136 2.03112 R33 2.02376 -0.00028 0.00000 0.00180 0.00232 2.02609 A1 2.07072 0.00020 0.00000 0.00067 0.00024 2.07096 A2 2.06860 0.00015 0.00000 0.00115 0.00093 2.06954 A3 2.19538 -0.00039 0.00000 -0.01556 -0.01563 2.17975 A4 1.95454 -0.00018 0.00000 -0.01038 -0.01038 1.94416 A5 1.55185 0.00005 0.00000 -0.00639 -0.00618 1.54567 A6 1.93265 -0.00001 0.00000 -0.00501 -0.00497 1.92768 A7 1.53505 0.00009 0.00000 -0.00412 -0.00391 1.53114 A8 2.13061 -0.00064 0.00000 -0.01153 -0.01266 2.11795 A9 1.74455 -0.00119 0.00000 -0.02813 -0.02846 1.71609 A10 1.94615 -0.00141 0.00000 -0.03737 -0.03770 1.90845 A11 1.71108 -0.00063 0.00000 -0.01423 -0.01450 1.69659 A12 1.92489 -0.00096 0.00000 -0.02574 -0.02604 1.89885 A13 0.79658 -0.00058 0.00000 -0.01295 -0.01321 0.78337 A14 0.79326 -0.00049 0.00000 -0.01016 -0.01050 0.78276 A15 0.92853 -0.00036 0.00000 -0.00032 -0.00064 0.92789 A16 1.04586 -0.00056 0.00000 -0.00851 -0.00883 1.03703 A17 1.04497 -0.00057 0.00000 -0.00836 -0.00868 1.03629 A18 0.97466 -0.00070 0.00000 -0.01590 -0.01604 0.95862 A19 2.09993 -0.00038 0.00000 -0.00605 -0.00702 2.09291 A20 2.10802 0.00001 0.00000 -0.01162 -0.01431 2.09370 A21 2.14806 0.00101 0.00000 0.03060 0.03067 2.17873 A22 2.03148 -0.00056 0.00000 -0.01239 -0.01392 2.01755 A23 2.26434 0.00022 0.00000 0.01098 0.01074 2.27508 A24 1.50969 0.00021 0.00000 0.00558 0.00571 1.51540 A25 1.47285 0.00039 0.00000 0.01231 0.01240 1.48525 A26 1.30553 0.00152 0.00000 0.05356 0.05388 1.35942 A27 2.00905 0.00134 0.00000 0.05111 0.05120 2.06024 A28 0.84512 -0.00015 0.00000 0.00112 0.00085 0.84598 A29 0.85719 -0.00017 0.00000 -0.00090 -0.00132 0.85586 A30 0.76925 -0.00034 0.00000 -0.00470 -0.00502 0.76423 A31 2.10450 -0.00029 0.00000 -0.00633 -0.00737 2.09713 A32 2.10133 -0.00007 0.00000 -0.00988 -0.01203 2.08929 A33 2.16711 0.00045 0.00000 0.01816 0.01824 2.18535 A34 2.03505 -0.00052 0.00000 -0.01328 -0.01525 2.01980 A35 2.24165 0.00068 0.00000 0.02500 0.02485 2.26650 A36 1.46497 0.00085 0.00000 0.02346 0.02364 1.48862 A37 1.45483 0.00103 0.00000 0.02909 0.02918 1.48401 A38 1.32943 0.00128 0.00000 0.04640 0.04677 1.37620 A39 2.01189 0.00123 0.00000 0.04896 0.04901 2.06090 A40 0.85045 -0.00028 0.00000 -0.00044 -0.00067 0.84978 A41 0.86656 -0.00036 0.00000 -0.00535 -0.00573 0.86083 A42 0.75904 -0.00018 0.00000 -0.00014 -0.00040 0.75864 A43 0.79862 -0.00057 0.00000 -0.01242 -0.01278 0.78584 A44 0.80553 -0.00063 0.00000 -0.01486 -0.01513 0.79040 A45 2.15384 -0.00021 0.00000 -0.00665 -0.00676 2.14708 A46 0.93535 -0.00038 0.00000 -0.00226 -0.00255 0.93280 A47 1.06113 -0.00067 0.00000 -0.01250 -0.01285 1.04828 A48 1.91600 0.00005 0.00000 -0.00006 -0.00016 1.91584 A49 1.75146 -0.00126 0.00000 -0.03176 -0.03201 1.71945 A50 1.06125 -0.00069 0.00000 -0.01341 -0.01372 1.04753 A51 0.99721 -0.00087 0.00000 -0.02300 -0.02308 0.97413 A52 1.51503 0.00022 0.00000 0.00137 0.00164 1.51667 A53 1.97628 -0.00166 0.00000 -0.04628 -0.04661 1.92967 A54 1.90563 -0.00001 0.00000 -0.00082 -0.00091 1.90472 A55 1.73183 -0.00071 0.00000 -0.01899 -0.01915 1.71268 A56 1.49608 0.00025 0.00000 0.00398 0.00420 1.50028 A57 1.94659 -0.00108 0.00000 -0.03162 -0.03189 1.91470 A58 2.06963 0.00012 0.00000 0.00076 0.00055 2.07018 A59 2.06873 0.00014 0.00000 0.00037 0.00005 2.06878 A60 2.13026 -0.00057 0.00000 -0.01135 -0.01263 2.11764 A61 0.84249 -0.00022 0.00000 0.00128 0.00108 0.84357 A62 0.86793 -0.00040 0.00000 -0.00637 -0.00684 0.86109 A63 2.21639 0.00082 0.00000 0.03048 0.03038 2.24676 A64 0.76221 -0.00026 0.00000 -0.00104 -0.00137 0.76084 A65 2.15723 0.00054 0.00000 0.02160 0.02169 2.17892 A66 1.46491 0.00089 0.00000 0.02539 0.02559 1.49050 A67 1.33881 0.00118 0.00000 0.04230 0.04256 1.38137 A68 1.41680 0.00119 0.00000 0.03611 0.03631 1.45311 A69 2.04092 0.00098 0.00000 0.04152 0.04139 2.08231 A70 2.10337 -0.00029 0.00000 -0.00698 -0.00831 2.09506 A71 2.10153 -0.00010 0.00000 -0.00955 -0.01147 2.09005 A72 2.03647 -0.00049 0.00000 -0.01314 -0.01517 2.02131 A73 0.84156 -0.00008 0.00000 0.00282 0.00261 0.84417 A74 0.85764 -0.00013 0.00000 -0.00041 -0.00090 0.85674 A75 2.24208 0.00042 0.00000 0.01820 0.01799 2.26007 A76 0.76792 -0.00032 0.00000 -0.00403 -0.00436 0.76355 A77 2.11863 0.00124 0.00000 0.03755 0.03767 2.15630 A78 1.47894 0.00036 0.00000 0.01247 0.01252 1.49146 A79 1.36982 0.00110 0.00000 0.03773 0.03793 1.40776 A80 1.46426 0.00051 0.00000 0.01701 0.01723 1.48150 A81 2.06378 0.00093 0.00000 0.03618 0.03611 2.09989 A82 2.10234 -0.00034 0.00000 -0.00628 -0.00755 2.09479 A83 2.10485 -0.00002 0.00000 -0.01091 -0.01317 2.09168 A84 2.03199 -0.00057 0.00000 -0.01236 -0.01384 2.01815 D1 0.16235 0.00175 0.00000 0.05818 0.05801 0.22036 D2 2.97923 -0.00172 0.00000 -0.05238 -0.05198 2.92725 D3 -1.70938 0.00094 0.00000 0.03041 0.03052 -1.67887 D4 3.12706 -0.00013 0.00000 -0.00581 -0.00568 3.12138 D5 -0.33924 -0.00359 0.00000 -0.11636 -0.11567 -0.45491 D6 1.25533 -0.00093 0.00000 -0.03357 -0.03317 1.22216 D7 2.26301 0.00096 0.00000 0.03155 0.03145 2.29447 D8 -1.20329 -0.00250 0.00000 -0.07901 -0.07853 -1.28183 D9 0.39128 0.00016 0.00000 0.00378 0.00397 0.39525 D10 1.90545 0.00108 0.00000 0.03012 0.03020 1.93565 D11 -1.56086 -0.00238 0.00000 -0.08044 -0.07978 -1.64064 D12 0.03372 0.00028 0.00000 0.00235 0.00271 0.03643 D13 -0.17174 -0.00176 0.00000 -0.06013 -0.05997 -0.23171 D14 -2.99450 0.00155 0.00000 0.05023 0.04997 -2.94453 D15 1.65461 -0.00042 0.00000 -0.01739 -0.01730 1.63731 D16 -3.13666 0.00011 0.00000 0.00383 0.00373 -3.13293 D17 0.32377 0.00342 0.00000 0.11419 0.11366 0.43743 D18 -1.31031 0.00145 0.00000 0.04657 0.04640 -1.26391 D19 -2.27434 -0.00116 0.00000 -0.03770 -0.03743 -2.31177 D20 1.18608 0.00216 0.00000 0.07267 0.07251 1.25859 D21 -0.44799 0.00018 0.00000 0.00505 0.00524 -0.44275 D22 -1.92141 -0.00130 0.00000 -0.03687 -0.03689 -1.95830 D23 1.53902 0.00201 0.00000 0.07350 0.07304 1.61206 D24 -0.09505 0.00004 0.00000 0.00588 0.00578 -0.08928 D25 2.42063 0.00009 0.00000 0.00390 0.00381 2.42444 D26 -2.40685 -0.00030 0.00000 -0.01021 -0.00998 -2.41683 D27 -3.11819 -0.00006 0.00000 -0.00362 -0.00358 -3.12177 D28 1.67930 0.00036 0.00000 0.01310 0.01277 1.69207 D29 3.13501 -0.00003 0.00000 -0.00101 -0.00102 3.13399 D30 2.42367 0.00020 0.00000 0.00558 0.00538 2.42904 D31 3.11034 0.00013 0.00000 0.00674 0.00669 3.11704 D32 -1.71714 -0.00026 0.00000 -0.00737 -0.00709 -1.72423 D33 -2.42848 -0.00003 0.00000 -0.00077 -0.00070 -2.42917 D34 1.42493 0.00010 0.00000 0.00244 0.00236 1.42729 D35 2.45512 0.00005 0.00000 0.00378 0.00353 2.45865 D36 1.98139 -0.00011 0.00000 -0.00211 -0.00192 1.97947 D37 -2.67231 -0.00018 0.00000 -0.00943 -0.00951 -2.68182 D38 -1.64211 -0.00023 0.00000 -0.00808 -0.00835 -1.65046 D39 -2.11585 -0.00039 0.00000 -0.01397 -0.01380 -2.12964 D40 -3.11182 0.00012 0.00000 0.00308 0.00299 -3.10883 D41 -2.08162 0.00006 0.00000 0.00443 0.00416 -2.07746 D42 -2.55536 -0.00009 0.00000 -0.00147 -0.00129 -2.55665 D43 2.71363 0.00002 0.00000 -0.00044 -0.00035 2.71328 D44 -2.53936 -0.00003 0.00000 0.00091 0.00082 -2.53854 D45 -3.01310 -0.00018 0.00000 -0.00498 -0.00463 -3.01773 D46 -1.42648 -0.00028 0.00000 -0.00728 -0.00727 -1.43374 D47 -2.47066 0.00007 0.00000 -0.00040 -0.00028 -2.47094 D48 -1.94838 0.00008 0.00000 -0.00108 -0.00112 -1.94949 D49 2.65878 0.00020 0.00000 0.01112 0.01114 2.66992 D50 1.61460 0.00055 0.00000 0.01800 0.01813 1.63272 D51 2.13688 0.00056 0.00000 0.01732 0.01729 2.15417 D52 3.06740 0.00003 0.00000 0.00253 0.00264 3.07004 D53 2.02322 0.00038 0.00000 0.00942 0.00964 2.03285 D54 2.54550 0.00039 0.00000 0.00873 0.00880 2.55429 D55 -2.75172 -0.00004 0.00000 0.00187 0.00180 -2.74992 D56 2.48728 0.00031 0.00000 0.00875 0.00880 2.49607 D57 3.00956 0.00032 0.00000 0.00807 0.00796 3.01752 D58 -2.54159 -0.00034 0.00000 -0.00873 -0.00873 -2.55032 D59 -3.00728 -0.00028 0.00000 -0.00893 -0.00867 -3.01596 D60 2.00128 -0.00020 0.00000 -0.00720 -0.00708 1.99420 D61 -2.09037 -0.00073 0.00000 -0.02497 -0.02489 -2.11526 D62 -3.10833 0.00007 0.00000 0.00242 0.00226 -3.10606 D63 2.70916 0.00013 0.00000 0.00222 0.00232 2.71149 D64 1.43454 0.00021 0.00000 0.00396 0.00392 1.43846 D65 -2.65711 -0.00032 0.00000 -0.01382 -0.01389 -2.67100 D66 -2.06372 -0.00025 0.00000 -0.00433 -0.00461 -2.06833 D67 -2.52942 -0.00019 0.00000 -0.00453 -0.00455 -2.53397 D68 2.47915 -0.00011 0.00000 -0.00280 -0.00295 2.47619 D69 -1.61250 -0.00064 0.00000 -0.02058 -0.02076 -1.63326 D70 2.00374 0.00053 0.00000 0.01352 0.01387 2.01761 D71 0.97509 -0.00069 0.00000 -0.03120 -0.03065 0.94444 D72 2.56588 0.00018 0.00000 0.00301 0.00287 2.56875 D73 3.02070 0.00024 0.00000 0.00762 0.00714 3.02784 D74 -1.95680 0.00018 0.00000 0.00302 0.00276 -1.95404 D75 2.14946 0.00042 0.00000 0.01268 0.01259 2.16205 D76 3.06919 0.00004 0.00000 0.00220 0.00244 3.07163 D77 -2.75916 0.00010 0.00000 0.00681 0.00670 -2.75246 D78 -1.45348 0.00003 0.00000 0.00220 0.00232 -1.45116 D79 2.65278 0.00028 0.00000 0.01187 0.01215 2.66493 D80 2.04640 -0.00002 0.00000 -0.00052 -0.00023 2.04618 D81 2.50123 0.00004 0.00000 0.00408 0.00404 2.50527 D82 -2.47627 -0.00003 0.00000 -0.00052 -0.00034 -2.47661 D83 1.62999 0.00022 0.00000 0.00915 0.00949 1.63947 D84 -2.04823 -0.00006 0.00000 -0.00455 -0.00415 -2.05238 D85 -0.95513 0.00092 0.00000 0.03132 0.03117 -0.92396 D86 0.40999 -0.00011 0.00000 -0.00125 -0.00145 0.40854 D87 2.22758 0.00133 0.00000 0.04595 0.04560 2.27318 D88 -1.23074 -0.00199 0.00000 -0.06565 -0.06555 -1.29629 D89 0.04728 0.00006 0.00000 -0.00092 -0.00083 0.04644 D90 1.86487 0.00151 0.00000 0.04628 0.04622 1.91108 D91 -1.59345 -0.00182 0.00000 -0.06533 -0.06494 -1.65839 D92 -1.64740 0.00034 0.00000 0.01274 0.01270 -1.63470 D93 0.17019 0.00179 0.00000 0.05994 0.05975 0.22994 D94 2.99506 -0.00154 0.00000 -0.05167 -0.05140 2.94366 D95 1.30892 -0.00162 0.00000 -0.05158 -0.05132 1.25759 D96 3.12651 -0.00017 0.00000 -0.00438 -0.00427 3.12223 D97 -0.33181 -0.00349 0.00000 -0.11598 -0.11542 -0.44724 D98 -0.45436 0.00006 0.00000 0.00406 0.00405 -0.45032 D99 -2.26145 -0.00111 0.00000 -0.03669 -0.03652 -2.29798 D100 1.20569 0.00232 0.00000 0.07167 0.07132 1.27700 D101 -0.10640 -0.00004 0.00000 0.00800 0.00756 -0.09885 D102 -1.91349 -0.00121 0.00000 -0.03275 -0.03301 -1.94651 D103 1.55365 0.00223 0.00000 0.07561 0.07483 1.62847 D104 1.62947 -0.00072 0.00000 -0.01890 -0.01889 1.61058 D105 -0.17762 -0.00189 0.00000 -0.05966 -0.05946 -0.23708 D106 -2.99367 0.00154 0.00000 0.04871 0.04838 -2.94529 D107 -1.32694 0.00124 0.00000 0.04534 0.04504 -1.28191 D108 -3.13403 0.00007 0.00000 0.00459 0.00447 -3.12956 D109 0.33311 0.00350 0.00000 0.11295 0.11231 0.44542 Item Value Threshold Converged? Maximum Force 0.003798 0.000450 NO RMS Force 0.001007 0.000300 NO Maximum Displacement 0.066224 0.001800 NO RMS Displacement 0.011819 0.001200 NO Predicted change in Energy=-5.906111D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.981228 2.006895 -2.139647 2 1 0 2.611314 2.875410 -2.070130 3 6 0 0.929314 1.878534 -1.252613 4 1 0 0.628456 2.718275 -0.652610 5 1 0 0.175360 1.135416 -1.420318 6 6 0 2.407899 0.940546 -2.908038 7 1 0 3.232761 1.059628 -3.585724 8 1 0 1.726459 0.146592 -3.139682 9 6 0 2.282859 -0.349941 -0.579095 10 1 0 1.645099 -1.209177 -0.686045 11 6 0 1.849574 0.702015 0.204084 12 1 0 1.005383 0.574928 0.856032 13 1 0 2.533670 1.481628 0.473139 14 6 0 3.351542 -0.209467 -1.443721 15 1 0 3.664088 -1.038933 -2.051621 16 1 0 4.101675 0.531386 -1.248892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075248 0.000000 3 C 1.381966 2.119249 0.000000 4 H 2.132447 2.442495 1.075027 0.000000 5 H 2.130275 3.063284 1.071819 1.816621 0.000000 6 C 1.381873 2.118293 2.409661 3.378416 2.689892 7 H 2.134195 2.445462 3.379331 4.258717 3.747323 8 H 2.127371 3.061594 2.682554 3.742284 2.517915 9 C 2.842707 3.568467 2.692919 3.486603 2.712102 10 H 3.545287 4.419628 3.219831 4.057038 2.862937 11 C 2.685725 3.236656 2.086395 2.508058 2.372659 12 H 3.460765 4.053844 2.480234 2.648020 2.486936 13 H 2.721718 2.901185 2.389501 2.535044 3.044121 14 C 2.697097 3.233696 3.203663 4.075871 3.449259 15 H 3.480924 4.053487 4.077869 5.028807 4.159034 16 H 2.732556 2.896559 3.446548 4.147443 3.976203 6 7 8 9 10 6 C 0.000000 7 H 1.074167 0.000000 8 H 1.071626 1.817012 0.000000 9 C 2.665515 3.453841 2.666971 0.000000 10 H 3.184404 4.009524 2.804473 1.075389 0.000000 11 C 3.170793 4.050153 3.391818 1.381201 2.118205 12 H 4.033479 4.992528 4.082787 2.132350 2.443413 13 H 3.426507 4.140191 3.935275 2.127145 3.061649 14 C 2.087394 2.492566 2.375701 1.381808 2.117886 15 H 2.495956 2.635047 2.518681 2.133269 2.443378 16 H 2.406045 2.548496 3.060197 2.129192 3.062862 11 12 13 14 15 11 C 0.000000 12 H 1.074172 0.000000 13 H 1.071529 1.817794 0.000000 14 C 2.408728 3.377662 2.683854 0.000000 15 H 3.378101 4.257664 3.742390 1.074821 0.000000 16 H 2.685556 3.744279 2.515351 1.072158 1.817074 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 1.382602 -0.190089 0.289927 2 1 0 1.797207 -0.259250 1.279612 3 6 0 1.170540 1.062625 -0.253735 4 1 0 1.599346 1.929983 0.214771 5 1 0 0.947901 1.162491 -1.297409 6 6 0 0.826171 -1.322215 -0.274209 7 1 0 0.997063 -2.285681 0.168921 8 1 0 0.573668 -1.327391 -1.315649 9 6 0 -1.374064 0.182267 -0.295842 10 1 0 -1.758798 0.229654 -1.298936 11 6 0 -0.834373 1.325584 0.260285 12 1 0 -0.990964 2.278194 -0.210734 13 1 0 -0.613900 1.354009 1.308502 14 6 0 -1.170470 -1.059535 0.275008 15 1 0 -1.591153 -1.936855 -0.181693 16 1 0 -0.962807 -1.136978 1.324009 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5895029 3.9772234 2.4598503 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.4793676697 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687201. SCF Done: E(RHF) = -231.616028519 A.U. after 13 cycles Convg = 0.7257D-08 -V/T = 2.0015 Calling FoFJK, ICntrl= 2127 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 -0.007437026 0.006512202 -0.010929712 2 1 0.000524825 -0.000268237 0.000778824 3 6 0.006105520 -0.006158450 0.006707591 4 1 -0.001130454 -0.000372242 -0.000903170 5 1 -0.003398019 0.004018697 -0.004004482 6 6 0.005814925 -0.005290876 0.007950514 7 1 -0.001313630 0.000339868 -0.001693034 8 1 -0.002176574 0.003142872 -0.005839771 9 6 0.008009601 -0.007119110 0.011994012 10 1 -0.000336462 0.000145108 -0.000379259 11 6 -0.005247682 0.005420998 -0.007641979 12 1 0.001618223 -0.000375148 0.002111914 13 1 0.001909215 -0.002663536 0.005079215 14 6 -0.006813571 0.005827099 -0.007254430 15 1 0.001197063 0.000067397 0.001163954 16 1 0.002674044 -0.003226642 0.002859813 ------------------------------------------------------------------- Cartesian Forces: Max 0.011994012 RMS 0.004878365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002399508 RMS 0.000604685 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.02404 0.00244 0.00603 0.00738 0.00776 Eigenvalues --- 0.00842 0.00868 0.00995 0.01121 0.01210 Eigenvalues --- 0.01243 0.01250 0.01294 0.01320 0.01387 Eigenvalues --- 0.01537 0.01632 0.01849 0.02036 0.02111 Eigenvalues --- 0.03050 0.03365 0.03577 0.04422 0.05570 Eigenvalues --- 0.06177 0.06197 0.07402 0.18813 0.23521 Eigenvalues --- 0.23858 0.26497 0.26685 0.28674 0.28861 Eigenvalues --- 0.29219 0.31483 0.31937 0.32036 0.33701 Eigenvalues --- 0.39026 0.39086 Eigenvectors required to have negative eigenvalues: R21 R12 R15 R22 R24 1 0.30128 -0.30052 -0.21912 0.21070 0.18121 R13 D96 D16 D8 D100 1 -0.17754 0.12932 0.12567 -0.12473 -0.12217 RFO step: Lambda0=1.976385101D-07 Lambda=-4.88621958D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.879 Iteration 1 RMS(Cart)= 0.01111561 RMS(Int)= 0.00062947 Iteration 2 RMS(Cart)= 0.00031967 RMS(Int)= 0.00049263 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00049263 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03192 0.00014 0.00000 0.00027 0.00027 2.03219 R2 2.61154 0.00025 0.00000 0.00768 0.00777 2.61931 R3 2.61136 0.00040 0.00000 0.00766 0.00754 2.61890 R4 5.37194 0.00143 0.00000 0.05045 0.05065 5.42259 R5 5.07528 0.00055 0.00000 0.00048 0.00020 5.07549 R6 5.14330 0.00195 0.00000 0.08410 0.08439 5.22769 R7 5.09677 -0.00019 0.00000 -0.02602 -0.02639 5.07039 R8 5.16378 0.00111 0.00000 0.04812 0.04860 5.21239 R9 2.03151 0.00000 0.00000 0.00099 0.00120 2.03271 R10 2.02544 -0.00037 0.00000 0.00303 0.00398 2.02942 R11 5.08888 -0.00003 0.00000 -0.01698 -0.01747 5.07141 R12 3.94271 -0.00099 0.00000 -0.07365 -0.07386 3.86886 R13 4.68696 0.00014 0.00000 -0.01507 -0.01530 4.67166 R14 4.51550 0.00050 0.00000 0.01562 0.01544 4.53094 R15 4.73954 -0.00066 0.00000 -0.05288 -0.05307 4.68647 R16 5.12513 0.00167 0.00000 0.08177 0.08236 5.20748 R17 4.48368 0.00071 0.00000 0.03278 0.03250 4.51618 R18 2.02988 0.00009 0.00000 0.00196 0.00212 2.03200 R19 2.02508 -0.00025 0.00000 0.00342 0.00429 2.02937 R20 5.03709 0.00067 0.00000 0.01528 0.01481 5.05190 R21 3.94460 -0.00111 0.00000 -0.07686 -0.07706 3.86755 R22 4.71667 -0.00057 0.00000 -0.04198 -0.04227 4.67440 R23 4.54677 0.00021 0.00000 -0.00362 -0.00364 4.54313 R24 4.71027 -0.00003 0.00000 -0.02917 -0.02930 4.68097 R25 5.03985 0.00240 0.00000 0.12189 0.12213 5.16198 R26 4.48942 0.00056 0.00000 0.02744 0.02709 4.51652 R27 2.03219 0.00012 0.00000 0.00020 0.00020 2.03239 R28 2.61009 0.00034 0.00000 0.00860 0.00848 2.61857 R29 2.61124 0.00013 0.00000 0.00757 0.00786 2.61910 R30 2.02989 0.00002 0.00000 0.00210 0.00235 2.03224 R31 2.02490 -0.00015 0.00000 0.00326 0.00388 2.02877 R32 2.03112 0.00001 0.00000 0.00111 0.00133 2.03245 R33 2.02609 -0.00014 0.00000 0.00248 0.00297 2.02906 A1 2.07096 0.00005 0.00000 -0.00205 -0.00265 2.06831 A2 2.06954 0.00004 0.00000 -0.00113 -0.00146 2.06808 A3 2.17975 -0.00027 0.00000 -0.02172 -0.02185 2.15790 A4 1.94416 -0.00018 0.00000 -0.01610 -0.01613 1.92803 A5 1.54567 -0.00004 0.00000 -0.01271 -0.01252 1.53315 A6 1.92768 -0.00007 0.00000 -0.00979 -0.00978 1.91790 A7 1.53114 0.00001 0.00000 -0.00889 -0.00871 1.52243 A8 2.11795 -0.00034 0.00000 -0.01133 -0.01254 2.10541 A9 1.71609 -0.00058 0.00000 -0.02523 -0.02555 1.69054 A10 1.90845 -0.00072 0.00000 -0.03196 -0.03228 1.87617 A11 1.69659 -0.00029 0.00000 -0.01339 -0.01371 1.68288 A12 1.89885 -0.00050 0.00000 -0.02365 -0.02399 1.87486 A13 0.78337 -0.00027 0.00000 -0.01050 -0.01079 0.77258 A14 0.78276 -0.00024 0.00000 -0.00859 -0.00892 0.77384 A15 0.92789 -0.00002 0.00000 0.00253 0.00218 0.93007 A16 1.03703 -0.00016 0.00000 -0.00354 -0.00388 1.03315 A17 1.03629 -0.00016 0.00000 -0.00363 -0.00399 1.03230 A18 0.95862 -0.00022 0.00000 -0.00842 -0.00859 0.95003 A19 2.09291 -0.00019 0.00000 -0.00807 -0.00889 2.08402 A20 2.09370 -0.00016 0.00000 -0.01249 -0.01495 2.07875 A21 2.17873 0.00058 0.00000 0.02954 0.02960 2.20833 A22 2.01755 -0.00039 0.00000 -0.01808 -0.01955 1.99800 A23 2.27508 0.00020 0.00000 0.00986 0.00966 2.28474 A24 1.51540 0.00009 0.00000 0.00467 0.00477 1.52018 A25 1.48525 0.00022 0.00000 0.00843 0.00852 1.49378 A26 1.35942 0.00097 0.00000 0.05134 0.05162 1.41104 A27 2.06024 0.00088 0.00000 0.05207 0.05209 2.11234 A28 0.84598 0.00003 0.00000 0.00267 0.00244 0.84841 A29 0.85586 -0.00004 0.00000 0.00073 0.00034 0.85621 A30 0.76423 -0.00018 0.00000 -0.00364 -0.00400 0.76023 A31 2.09713 -0.00016 0.00000 -0.00877 -0.00960 2.08753 A32 2.08929 -0.00016 0.00000 -0.01077 -0.01294 2.07636 A33 2.18535 0.00030 0.00000 0.02097 0.02104 2.20639 A34 2.01980 -0.00040 0.00000 -0.01933 -0.02123 1.99857 A35 2.26650 0.00043 0.00000 0.01998 0.01979 2.28629 A36 1.48862 0.00043 0.00000 0.01985 0.01995 1.50857 A37 1.48401 0.00054 0.00000 0.01883 0.01891 1.50292 A38 1.37620 0.00085 0.00000 0.04543 0.04578 1.42198 A39 2.06090 0.00085 0.00000 0.05230 0.05234 2.11324 A40 0.84978 -0.00004 0.00000 0.00114 0.00092 0.85070 A41 0.86083 -0.00014 0.00000 -0.00251 -0.00287 0.85796 A42 0.75864 -0.00009 0.00000 0.00050 0.00023 0.75887 A43 0.78584 -0.00030 0.00000 -0.01110 -0.01145 0.77438 A44 0.79040 -0.00030 0.00000 -0.01332 -0.01363 0.77677 A45 2.14708 -0.00012 0.00000 -0.00726 -0.00743 2.13965 A46 0.93280 -0.00003 0.00000 -0.00001 -0.00032 0.93248 A47 1.04828 -0.00023 0.00000 -0.00943 -0.00981 1.03848 A48 1.91584 -0.00002 0.00000 -0.00221 -0.00236 1.91348 A49 1.71945 -0.00061 0.00000 -0.02903 -0.02928 1.69017 A50 1.04753 -0.00025 0.00000 -0.00954 -0.00987 1.03766 A51 0.97413 -0.00033 0.00000 -0.01713 -0.01721 0.95692 A52 1.51667 0.00013 0.00000 0.00018 0.00041 1.51708 A53 1.92967 -0.00090 0.00000 -0.04314 -0.04344 1.88623 A54 1.90472 -0.00004 0.00000 -0.00066 -0.00083 1.90389 A55 1.71268 -0.00033 0.00000 -0.01996 -0.02011 1.69258 A56 1.50028 0.00014 0.00000 0.00450 0.00469 1.50497 A57 1.91470 -0.00059 0.00000 -0.03175 -0.03203 1.88267 A58 2.07018 0.00000 0.00000 -0.00180 -0.00205 2.06814 A59 2.06878 0.00000 0.00000 -0.00168 -0.00201 2.06678 A60 2.11764 -0.00027 0.00000 -0.01106 -0.01249 2.10515 A61 0.84357 -0.00001 0.00000 0.00364 0.00347 0.84704 A62 0.86109 -0.00018 0.00000 -0.00341 -0.00386 0.85723 A63 2.24676 0.00054 0.00000 0.02866 0.02858 2.27535 A64 0.76084 -0.00016 0.00000 -0.00075 -0.00111 0.75973 A65 2.17892 0.00036 0.00000 0.02541 0.02551 2.20444 A66 1.49050 0.00046 0.00000 0.02250 0.02264 1.51314 A67 1.38137 0.00076 0.00000 0.03960 0.03979 1.42116 A68 1.45311 0.00068 0.00000 0.03022 0.03045 1.48356 A69 2.08231 0.00063 0.00000 0.04106 0.04089 2.12321 A70 2.09506 -0.00015 0.00000 -0.00957 -0.01082 2.08424 A71 2.09005 -0.00018 0.00000 -0.01023 -0.01213 2.07792 A72 2.02131 -0.00038 0.00000 -0.01967 -0.02158 1.99973 A73 0.84417 0.00008 0.00000 0.00468 0.00454 0.84871 A74 0.85674 -0.00002 0.00000 0.00081 0.00035 0.85709 A75 2.26007 0.00034 0.00000 0.01891 0.01876 2.27883 A76 0.76355 -0.00017 0.00000 -0.00294 -0.00332 0.76023 A77 2.15630 0.00074 0.00000 0.03941 0.03955 2.19585 A78 1.49146 0.00019 0.00000 0.01390 0.01388 1.50534 A79 1.40776 0.00067 0.00000 0.03028 0.03042 1.43818 A80 1.48150 0.00031 0.00000 0.01409 0.01437 1.49587 A81 2.09989 0.00058 0.00000 0.03277 0.03254 2.13243 A82 2.09479 -0.00017 0.00000 -0.00869 -0.00987 2.08491 A83 2.09168 -0.00018 0.00000 -0.01138 -0.01341 2.07827 A84 2.01815 -0.00039 0.00000 -0.01796 -0.01938 1.99877 D1 0.22036 0.00107 0.00000 0.06038 0.06011 0.28046 D2 2.92725 -0.00096 0.00000 -0.04480 -0.04449 2.88276 D3 -1.67887 0.00064 0.00000 0.03600 0.03609 -1.64278 D4 3.12138 -0.00010 0.00000 -0.00909 -0.00898 3.11241 D5 -0.45491 -0.00213 0.00000 -0.11427 -0.11357 -0.56848 D6 1.22216 -0.00053 0.00000 -0.03347 -0.03300 1.18917 D7 2.29447 0.00060 0.00000 0.02959 0.02943 2.32390 D8 -1.28183 -0.00143 0.00000 -0.07559 -0.07517 -1.35699 D9 0.39525 0.00017 0.00000 0.00521 0.00541 0.40066 D10 1.93565 0.00067 0.00000 0.02937 0.02936 1.96501 D11 -1.64064 -0.00137 0.00000 -0.07581 -0.07524 -1.71588 D12 0.03643 0.00023 0.00000 0.00499 0.00534 0.04177 D13 -0.23171 -0.00108 0.00000 -0.05993 -0.05970 -0.29142 D14 -2.94453 0.00092 0.00000 0.04751 0.04724 -2.89729 D15 1.63731 -0.00034 0.00000 -0.02137 -0.02130 1.61601 D16 -3.13293 0.00008 0.00000 0.00961 0.00953 -3.12340 D17 0.43743 0.00208 0.00000 0.11705 0.11647 0.55391 D18 -1.26391 0.00082 0.00000 0.04816 0.04794 -1.21597 D19 -2.31177 -0.00068 0.00000 -0.03041 -0.03010 -2.34187 D20 1.25859 0.00132 0.00000 0.07703 0.07684 1.33544 D21 -0.44275 0.00006 0.00000 0.00815 0.00831 -0.43444 D22 -1.95830 -0.00075 0.00000 -0.02967 -0.02968 -1.98798 D23 1.61206 0.00125 0.00000 0.07777 0.07727 1.68933 D24 -0.08928 -0.00002 0.00000 0.00889 0.00873 -0.08055 D25 2.42444 -0.00003 0.00000 0.00053 0.00040 2.42483 D26 -2.41683 -0.00006 0.00000 -0.00655 -0.00624 -2.42306 D27 -3.12177 -0.00005 0.00000 -0.00597 -0.00590 -3.12768 D28 1.69207 0.00001 0.00000 0.00655 0.00614 1.69821 D29 3.13399 -0.00002 0.00000 -0.00052 -0.00049 3.13349 D30 2.42904 -0.00001 0.00000 0.00006 -0.00016 2.42888 D31 3.11704 0.00009 0.00000 0.00913 0.00906 3.12610 D32 -1.72423 0.00006 0.00000 0.00206 0.00243 -1.72180 D33 -2.42917 0.00007 0.00000 0.00264 0.00276 -2.42641 D34 1.42729 0.00009 0.00000 0.00367 0.00365 1.43094 D35 2.45865 -0.00003 0.00000 0.00269 0.00243 2.46108 D36 1.97947 -0.00005 0.00000 0.00191 0.00210 1.98157 D37 -2.68182 -0.00010 0.00000 -0.01199 -0.01198 -2.69379 D38 -1.65046 -0.00023 0.00000 -0.01297 -0.01320 -1.66366 D39 -2.12964 -0.00025 0.00000 -0.01375 -0.01352 -2.14317 D40 -3.10883 0.00012 0.00000 0.00296 0.00289 -3.10593 D41 -2.07746 -0.00001 0.00000 0.00199 0.00167 -2.07580 D42 -2.55665 -0.00003 0.00000 0.00121 0.00135 -2.55530 D43 2.71328 0.00014 0.00000 0.00182 0.00192 2.71521 D44 -2.53854 0.00001 0.00000 0.00085 0.00070 -2.53784 D45 -3.01773 -0.00001 0.00000 0.00007 0.00038 -3.01735 D46 -1.43374 -0.00017 0.00000 -0.00603 -0.00608 -1.43982 D47 -2.47094 0.00010 0.00000 0.00083 0.00100 -2.46994 D48 -1.94949 0.00003 0.00000 -0.00832 -0.00839 -1.95789 D49 2.66992 0.00012 0.00000 0.01466 0.01466 2.68457 D50 1.63272 0.00039 0.00000 0.02152 0.02174 1.65446 D51 2.15417 0.00032 0.00000 0.01236 0.01234 2.16651 D52 3.07004 0.00001 0.00000 0.00713 0.00717 3.07721 D53 2.03285 0.00029 0.00000 0.01398 0.01425 2.04710 D54 2.55429 0.00021 0.00000 0.00483 0.00485 2.55915 D55 -2.74992 -0.00009 0.00000 0.00527 0.00515 -2.74477 D56 2.49607 0.00018 0.00000 0.01213 0.01223 2.50830 D57 3.01752 0.00011 0.00000 0.00298 0.00283 3.02035 D58 -2.55032 -0.00017 0.00000 -0.00465 -0.00468 -2.55500 D59 -3.01596 -0.00006 0.00000 -0.00322 -0.00289 -3.01885 D60 1.99420 -0.00012 0.00000 -0.00533 -0.00519 1.98901 D61 -2.11526 -0.00045 0.00000 -0.02386 -0.02373 -2.13899 D62 -3.10606 0.00006 0.00000 0.00176 0.00159 -3.10447 D63 2.71149 0.00017 0.00000 0.00319 0.00337 2.71486 D64 1.43846 0.00011 0.00000 0.00108 0.00108 1.43954 D65 -2.67100 -0.00022 0.00000 -0.01745 -0.01747 -2.68846 D66 -2.06833 -0.00018 0.00000 -0.00509 -0.00544 -2.07377 D67 -2.53397 -0.00007 0.00000 -0.00366 -0.00366 -2.53762 D68 2.47619 -0.00013 0.00000 -0.00577 -0.00595 2.47024 D69 -1.63326 -0.00047 0.00000 -0.02430 -0.02450 -1.65776 D70 2.01761 0.00027 0.00000 0.00889 0.00913 2.02674 D71 0.94444 -0.00042 0.00000 -0.02776 -0.02728 0.91717 D72 2.56875 0.00007 0.00000 -0.00147 -0.00160 2.56715 D73 3.02784 0.00001 0.00000 0.00046 -0.00003 3.02782 D74 -1.95404 0.00007 0.00000 -0.00380 -0.00408 -1.95812 D75 2.16205 0.00026 0.00000 0.00881 0.00873 2.17077 D76 3.07163 0.00002 0.00000 0.00676 0.00697 3.07860 D77 -2.75246 -0.00004 0.00000 0.00869 0.00854 -2.74392 D78 -1.45116 0.00002 0.00000 0.00443 0.00449 -1.44667 D79 2.66493 0.00021 0.00000 0.01704 0.01729 2.68222 D80 2.04618 0.00005 0.00000 0.00532 0.00564 2.05182 D81 2.50527 -0.00001 0.00000 0.00725 0.00721 2.51248 D82 -2.47661 0.00005 0.00000 0.00299 0.00316 -2.47345 D83 1.63947 0.00024 0.00000 0.01560 0.01596 1.65543 D84 -2.05238 0.00000 0.00000 0.00286 0.00321 -2.04917 D85 -0.92396 0.00052 0.00000 0.02559 0.02542 -0.89854 D86 0.40854 -0.00003 0.00000 -0.00134 -0.00153 0.40701 D87 2.27318 0.00080 0.00000 0.04370 0.04326 2.31644 D88 -1.29629 -0.00119 0.00000 -0.06548 -0.06536 -1.36164 D89 0.04644 0.00007 0.00000 -0.00004 0.00010 0.04654 D90 1.91108 0.00091 0.00000 0.04501 0.04489 1.95597 D91 -1.65839 -0.00108 0.00000 -0.06417 -0.06373 -1.72212 D92 -1.63470 0.00025 0.00000 0.01394 0.01391 -1.62079 D93 0.22994 0.00108 0.00000 0.05899 0.05871 0.28865 D94 2.94366 -0.00090 0.00000 -0.05019 -0.04991 2.89375 D95 1.25759 -0.00096 0.00000 -0.05319 -0.05287 1.20472 D96 3.12223 -0.00012 0.00000 -0.00814 -0.00808 3.11416 D97 -0.44724 -0.00211 0.00000 -0.11732 -0.11670 -0.56393 D98 -0.45032 0.00002 0.00000 0.00932 0.00942 -0.44090 D99 -2.29798 -0.00069 0.00000 -0.03433 -0.03405 -2.33203 D100 1.27700 0.00133 0.00000 0.06951 0.06923 1.34624 D101 -0.09885 -0.00005 0.00000 0.01211 0.01177 -0.08708 D102 -1.94651 -0.00076 0.00000 -0.03154 -0.03171 -1.97821 D103 1.62847 0.00126 0.00000 0.07230 0.07158 1.70005 D104 1.61058 -0.00042 0.00000 -0.01437 -0.01426 1.59632 D105 -0.23708 -0.00114 0.00000 -0.05801 -0.05773 -0.29481 D106 -2.94529 0.00088 0.00000 0.04582 0.04555 -2.89973 D107 -1.28191 0.00078 0.00000 0.05272 0.05248 -1.22943 D108 -3.12956 0.00006 0.00000 0.00908 0.00900 -3.12056 D109 0.44542 0.00208 0.00000 0.11291 0.11229 0.55771 Item Value Threshold Converged? Maximum Force 0.002400 0.000450 NO RMS Force 0.000605 0.000300 NO Maximum Displacement 0.073234 0.001800 NO RMS Displacement 0.011190 0.001200 NO Predicted change in Energy=-2.982029D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.973676 2.009850 -2.153886 2 1 0 2.609084 2.873604 -2.072324 3 6 0 0.940167 1.860500 -1.242424 4 1 0 0.628875 2.705305 -0.653822 5 1 0 0.161518 1.149874 -1.447435 6 6 0 2.418211 0.930248 -2.900519 7 1 0 3.232343 1.060861 -3.590714 8 1 0 1.716805 0.166022 -3.178436 9 6 0 2.292761 -0.354488 -0.559468 10 1 0 1.654837 -1.214056 -0.663798 11 6 0 1.841471 0.715910 0.195994 12 1 0 1.014084 0.576167 0.868617 13 1 0 2.541040 1.471544 0.499630 14 6 0 3.335983 -0.194410 -1.457786 15 1 0 3.658460 -1.033155 -2.048775 16 1 0 4.107365 0.519958 -1.239732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075391 0.000000 3 C 1.386077 2.121414 0.000000 4 H 2.131276 2.441659 1.075663 0.000000 5 H 2.126629 3.058154 1.073923 1.807653 0.000000 6 C 1.385862 2.121078 2.408165 3.376417 2.693019 7 H 2.132908 2.445404 3.377567 4.255299 3.745869 8 H 2.124944 3.057882 2.687483 3.742355 2.526509 9 C 2.869509 3.579018 2.683675 3.484214 2.755682 10 H 3.565893 4.427584 3.209120 4.051430 2.903834 11 C 2.685833 3.223374 2.047311 2.479973 2.389859 12 H 3.480200 4.058494 2.472138 2.645644 2.533792 13 H 2.766373 2.930077 2.397672 2.551272 3.091384 14 C 2.683133 3.212282 3.163696 4.047609 3.447381 15 H 3.479860 4.045308 4.051241 5.010026 4.166032 16 H 2.758276 2.911650 3.439216 4.149569 4.001205 6 7 8 9 10 6 C 0.000000 7 H 1.075286 0.000000 8 H 1.073894 1.807641 0.000000 9 C 2.673351 3.474835 2.731602 0.000000 10 H 3.191191 4.028723 2.869121 1.075495 0.000000 11 C 3.157050 4.048787 3.421213 1.385690 2.121048 12 H 4.037738 5.004122 4.128035 2.130859 2.442081 13 H 3.445156 4.168629 3.988974 2.125493 3.058000 14 C 2.046617 2.477061 2.390039 1.385970 2.120459 15 H 2.473588 2.635158 2.546406 2.131610 2.442415 16 H 2.404120 2.566195 3.098164 2.126077 3.058333 11 12 13 14 15 11 C 0.000000 12 H 1.075416 0.000000 13 H 1.073580 1.808161 0.000000 14 C 2.407745 3.375967 2.690504 0.000000 15 H 3.376339 4.253683 3.743863 1.075524 0.000000 16 H 2.689607 3.743887 2.526712 1.073732 1.807824 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 -1.407645 -0.043588 -0.284185 2 1 0 -1.812754 -0.062151 -1.280180 3 6 0 -1.027040 1.176382 0.252492 4 1 0 -1.372385 2.085970 -0.206241 5 1 0 -0.850997 1.250017 1.309326 6 6 0 -0.949710 -1.230506 0.265482 7 1 0 -1.241902 -2.167208 -0.174351 8 1 0 -0.757483 -1.274733 1.321106 9 6 0 1.403183 0.038440 0.287302 10 1 0 1.790460 0.043947 1.290634 11 6 0 0.955553 1.232401 -0.255119 12 1 0 1.239874 2.161470 0.205871 13 1 0 0.784988 1.292834 -1.313338 14 6 0 1.025545 -1.174296 -0.267292 15 1 0 1.368120 -2.090203 0.180490 16 1 0 0.852751 -1.232940 -1.325405 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5979083 4.0031391 2.4672948 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6317645644 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687201. SCF Done: E(RHF) = -231.618914112 A.U. after 13 cycles Convg = 0.6342D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 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 -0.002652579 0.002455725 -0.003528347 2 1 0.000371560 -0.000126115 0.000400085 3 6 0.001318868 -0.002280386 0.002525725 4 1 -0.000303892 -0.000229164 -0.000222720 5 1 -0.000848905 0.001643248 -0.000906484 6 6 0.001754879 -0.002662599 0.002471974 7 1 -0.000203166 0.000082342 -0.000248468 8 1 -0.000147430 0.001270839 -0.002030275 9 6 0.002964477 -0.002303292 0.004081796 10 1 -0.000192622 0.000021999 -0.000117103 11 6 -0.001897492 0.002177162 -0.002370807 12 1 0.000456653 0.000100372 0.000481055 13 1 0.000203153 -0.000841214 0.001576773 14 6 -0.001967977 0.001814287 -0.002929023 15 1 0.000336552 0.000103131 0.000260164 16 1 0.000807922 -0.001226335 0.000555654 ------------------------------------------------------------------- Cartesian Forces: Max 0.004081796 RMS 0.001661995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000896818 RMS 0.000219915 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.02388 0.00243 0.00603 0.00748 0.00772 Eigenvalues --- 0.00847 0.00860 0.00992 0.01116 0.01205 Eigenvalues --- 0.01235 0.01241 0.01299 0.01318 0.01439 Eigenvalues --- 0.01537 0.01626 0.01836 0.02031 0.02105 Eigenvalues --- 0.03033 0.03345 0.03558 0.04399 0.05472 Eigenvalues --- 0.06066 0.06084 0.07248 0.18676 0.23405 Eigenvalues --- 0.23724 0.26426 0.26531 0.28556 0.28633 Eigenvalues --- 0.29028 0.31401 0.31832 0.31934 0.33655 Eigenvalues --- 0.39027 0.39081 Eigenvectors required to have negative eigenvalues: R21 R12 R15 R22 R24 1 0.30424 -0.30213 -0.21916 0.21169 0.18202 R13 D96 D16 D8 D100 1 -0.17798 0.12706 0.12390 -0.12131 -0.11946 RFO step: Lambda0=2.773349081D-07 Lambda=-7.67902016D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00702596 RMS(Int)= 0.00016760 Iteration 2 RMS(Cart)= 0.00008455 RMS(Int)= 0.00012350 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00012350 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03219 0.00015 0.00000 0.00058 0.00058 2.03278 R2 2.61931 0.00044 0.00000 0.00561 0.00567 2.62497 R3 2.61890 0.00055 0.00000 0.00587 0.00597 2.62487 R4 5.42259 0.00047 0.00000 0.01926 0.01932 5.44190 R5 5.07549 0.00020 0.00000 -0.01209 -0.01212 5.06337 R6 5.22769 0.00063 0.00000 0.02732 0.02736 5.25505 R7 5.07039 0.00010 0.00000 -0.01447 -0.01463 5.05575 R8 5.21239 0.00049 0.00000 0.02639 0.02642 5.23881 R9 2.03271 0.00002 0.00000 0.00038 0.00040 2.03311 R10 2.02942 -0.00035 0.00000 0.00114 0.00139 2.03081 R11 5.07141 0.00014 0.00000 -0.01054 -0.01063 5.06078 R12 3.86886 -0.00043 0.00000 -0.04588 -0.04588 3.82297 R13 4.67166 -0.00017 0.00000 -0.02244 -0.02243 4.64924 R14 4.53094 0.00004 0.00000 -0.00509 -0.00513 4.52582 R15 4.68647 -0.00035 0.00000 -0.03825 -0.03822 4.64825 R16 5.20748 0.00068 0.00000 0.04217 0.04221 5.24970 R17 4.51618 0.00007 0.00000 0.00741 0.00728 4.52346 R18 2.03200 0.00012 0.00000 0.00095 0.00097 2.03297 R19 2.02937 -0.00031 0.00000 0.00137 0.00166 2.03103 R20 5.05190 0.00024 0.00000 0.00492 0.00473 5.05663 R21 3.86755 -0.00051 0.00000 -0.04762 -0.04767 3.81987 R22 4.67440 -0.00032 0.00000 -0.02897 -0.02902 4.64539 R23 4.54313 -0.00007 0.00000 -0.01888 -0.01885 4.52428 R24 4.68097 -0.00023 0.00000 -0.03339 -0.03333 4.64763 R25 5.16198 0.00090 0.00000 0.07368 0.07362 5.23560 R26 4.51652 0.00005 0.00000 0.00572 0.00562 4.52214 R27 2.03239 0.00011 0.00000 0.00048 0.00048 2.03287 R28 2.61857 0.00045 0.00000 0.00642 0.00647 2.62504 R29 2.61910 0.00037 0.00000 0.00583 0.00598 2.62509 R30 2.03224 0.00004 0.00000 0.00102 0.00106 2.03330 R31 2.02877 -0.00014 0.00000 0.00148 0.00162 2.03039 R32 2.03245 0.00006 0.00000 0.00047 0.00055 2.03300 R33 2.02906 -0.00011 0.00000 0.00106 0.00116 2.03022 A1 2.06831 -0.00002 0.00000 -0.00437 -0.00465 2.06366 A2 2.06808 -0.00002 0.00000 -0.00356 -0.00370 2.06437 A3 2.15790 -0.00014 0.00000 -0.01850 -0.01859 2.13932 A4 1.92803 -0.00012 0.00000 -0.01597 -0.01601 1.91201 A5 1.53315 -0.00005 0.00000 -0.01511 -0.01511 1.51804 A6 1.91790 -0.00008 0.00000 -0.00892 -0.00896 1.90894 A7 1.52243 -0.00003 0.00000 -0.00843 -0.00839 1.51403 A8 2.10541 -0.00008 0.00000 -0.00352 -0.00389 2.10152 A9 1.69054 -0.00009 0.00000 -0.01066 -0.01072 1.67982 A10 1.87617 -0.00014 0.00000 -0.01067 -0.01075 1.86542 A11 1.68288 -0.00004 0.00000 -0.00470 -0.00481 1.67807 A12 1.87486 -0.00012 0.00000 -0.00901 -0.00909 1.86577 A13 0.77258 -0.00005 0.00000 -0.00277 -0.00284 0.76974 A14 0.77384 -0.00006 0.00000 -0.00309 -0.00314 0.77070 A15 0.93007 0.00013 0.00000 0.00393 0.00384 0.93391 A16 1.03315 0.00007 0.00000 0.00310 0.00301 1.03616 A17 1.03230 0.00008 0.00000 0.00357 0.00347 1.03578 A18 0.95003 0.00008 0.00000 0.00395 0.00390 0.95393 A19 2.08402 -0.00003 0.00000 -0.00606 -0.00617 2.07785 A20 2.07875 -0.00010 0.00000 -0.00368 -0.00420 2.07455 A21 2.20833 0.00016 0.00000 0.01376 0.01375 2.22208 A22 1.99800 -0.00014 0.00000 -0.01166 -0.01196 1.98604 A23 2.28474 0.00009 0.00000 0.00303 0.00300 2.28775 A24 1.52018 -0.00001 0.00000 0.00063 0.00065 1.52083 A25 1.49378 0.00005 0.00000 -0.00043 -0.00041 1.49336 A26 1.41104 0.00034 0.00000 0.02333 0.02336 1.43439 A27 2.11234 0.00031 0.00000 0.02684 0.02679 2.13912 A28 0.84841 0.00010 0.00000 0.00259 0.00254 0.85095 A29 0.85621 0.00002 0.00000 0.00245 0.00239 0.85860 A30 0.76023 -0.00005 0.00000 -0.00032 -0.00041 0.75983 A31 2.08753 -0.00004 0.00000 -0.00736 -0.00744 2.08009 A32 2.07636 -0.00008 0.00000 -0.00305 -0.00359 2.07276 A33 2.20639 0.00013 0.00000 0.01381 0.01373 2.22012 A34 1.99857 -0.00017 0.00000 -0.01233 -0.01277 1.98580 A35 2.28629 0.00013 0.00000 0.00381 0.00368 2.28997 A36 1.50857 0.00006 0.00000 0.00878 0.00881 1.51738 A37 1.50292 0.00009 0.00000 -0.00373 -0.00367 1.49924 A38 1.42198 0.00032 0.00000 0.01744 0.01755 1.43953 A39 2.11324 0.00034 0.00000 0.02777 0.02762 2.14086 A40 0.85070 0.00008 0.00000 0.00119 0.00117 0.85186 A41 0.85796 0.00000 0.00000 0.00115 0.00109 0.85905 A42 0.75887 -0.00001 0.00000 0.00143 0.00136 0.76023 A43 0.77438 -0.00009 0.00000 -0.00415 -0.00422 0.77017 A44 0.77677 -0.00007 0.00000 -0.00599 -0.00606 0.77071 A45 2.13965 -0.00005 0.00000 -0.00271 -0.00280 2.13685 A46 0.93248 0.00013 0.00000 0.00177 0.00171 0.93419 A47 1.03848 0.00003 0.00000 -0.00185 -0.00194 1.03654 A48 1.91348 -0.00005 0.00000 -0.00287 -0.00296 1.91051 A49 1.69017 -0.00009 0.00000 -0.01231 -0.01241 1.67776 A50 1.03766 0.00002 0.00000 -0.00101 -0.00109 1.03657 A51 0.95692 0.00003 0.00000 -0.00237 -0.00239 0.95454 A52 1.51708 0.00006 0.00000 -0.00104 -0.00103 1.51605 A53 1.88623 -0.00023 0.00000 -0.01992 -0.01999 1.86624 A54 1.90389 -0.00005 0.00000 0.00299 0.00287 1.90676 A55 1.69258 -0.00003 0.00000 -0.01184 -0.01182 1.68075 A56 1.50497 0.00007 0.00000 0.00655 0.00656 1.51153 A57 1.88267 -0.00015 0.00000 -0.01596 -0.01601 1.86666 A58 2.06814 -0.00006 0.00000 -0.00384 -0.00392 2.06422 A59 2.06678 -0.00006 0.00000 -0.00275 -0.00276 2.06402 A60 2.10515 0.00000 0.00000 -0.00366 -0.00419 2.10096 A61 0.84704 0.00009 0.00000 0.00382 0.00380 0.85084 A62 0.85723 -0.00003 0.00000 0.00137 0.00129 0.85852 A63 2.27535 0.00018 0.00000 0.01241 0.01242 2.28777 A64 0.75973 -0.00007 0.00000 0.00043 0.00034 0.76007 A65 2.20444 0.00015 0.00000 0.01639 0.01640 2.22084 A66 1.51314 0.00007 0.00000 0.00811 0.00812 1.52127 A67 1.42116 0.00025 0.00000 0.01491 0.01490 1.43605 A68 1.48356 0.00018 0.00000 0.00967 0.00974 1.49330 A69 2.12321 0.00018 0.00000 0.01798 0.01788 2.14108 A70 2.08424 0.00000 0.00000 -0.00672 -0.00699 2.07725 A71 2.07792 -0.00011 0.00000 -0.00298 -0.00340 2.07453 A72 1.99973 -0.00016 0.00000 -0.01302 -0.01338 1.98635 A73 0.84871 0.00013 0.00000 0.00356 0.00358 0.85229 A74 0.85709 0.00002 0.00000 0.00203 0.00198 0.85907 A75 2.27883 0.00017 0.00000 0.00986 0.00982 2.28865 A76 0.76023 -0.00006 0.00000 0.00007 -0.00004 0.76019 A77 2.19585 0.00026 0.00000 0.02437 0.02432 2.22018 A78 1.50534 0.00002 0.00000 0.01098 0.01095 1.51629 A79 1.43818 0.00020 0.00000 0.00319 0.00321 1.44139 A80 1.49587 0.00010 0.00000 0.00142 0.00155 1.49742 A81 2.13243 0.00016 0.00000 0.01071 0.01046 2.14289 A82 2.08491 0.00000 0.00000 -0.00662 -0.00688 2.07803 A83 2.07827 -0.00014 0.00000 -0.00382 -0.00424 2.07402 A84 1.99877 -0.00015 0.00000 -0.01203 -0.01239 1.98638 D1 0.28046 0.00036 0.00000 0.03354 0.03343 0.31389 D2 2.88276 -0.00024 0.00000 -0.01334 -0.01336 2.86940 D3 -1.64278 0.00027 0.00000 0.02661 0.02663 -1.61615 D4 3.11241 -0.00007 0.00000 -0.00873 -0.00871 3.10370 D5 -0.56848 -0.00067 0.00000 -0.05560 -0.05550 -0.62398 D6 1.18917 -0.00015 0.00000 -0.01565 -0.01551 1.17366 D7 2.32390 0.00020 0.00000 0.01378 0.01371 2.33760 D8 -1.35699 -0.00041 0.00000 -0.03310 -0.03308 -1.39008 D9 0.40066 0.00011 0.00000 0.00685 0.00691 0.40756 D10 1.96501 0.00023 0.00000 0.01555 0.01551 1.98052 D11 -1.71588 -0.00037 0.00000 -0.03133 -0.03128 -1.74716 D12 0.04177 0.00015 0.00000 0.00862 0.00871 0.05048 D13 -0.29142 -0.00035 0.00000 -0.02793 -0.02783 -0.31925 D14 -2.89729 0.00029 0.00000 0.02222 0.02223 -2.87506 D15 1.61601 -0.00019 0.00000 -0.00999 -0.00994 1.60607 D16 -3.12340 0.00007 0.00000 0.01447 0.01449 -3.10891 D17 0.55391 0.00071 0.00000 0.06462 0.06455 0.61846 D18 -1.21597 0.00023 0.00000 0.03241 0.03238 -1.18359 D19 -2.34187 -0.00018 0.00000 -0.00401 -0.00391 -2.34578 D20 1.33544 0.00046 0.00000 0.04613 0.04616 1.38160 D21 -0.43444 -0.00002 0.00000 0.01392 0.01398 -0.42045 D22 -1.98798 -0.00022 0.00000 -0.00312 -0.00312 -1.99110 D23 1.68933 0.00042 0.00000 0.04703 0.04695 1.73628 D24 -0.08055 -0.00006 0.00000 0.01481 0.01477 -0.06577 D25 2.42483 -0.00010 0.00000 -0.00411 -0.00412 2.42071 D26 -2.42306 0.00010 0.00000 0.00093 0.00107 -2.42200 D27 -3.12768 -0.00003 0.00000 -0.00938 -0.00932 -3.13700 D28 1.69821 -0.00019 0.00000 -0.00144 -0.00156 1.69665 D29 3.13349 0.00001 0.00000 0.00360 0.00363 3.13713 D30 2.42888 -0.00012 0.00000 -0.00671 -0.00676 2.42212 D31 3.12610 0.00004 0.00000 0.01043 0.01039 3.13649 D32 -1.72180 0.00023 0.00000 0.01547 0.01558 -1.70622 D33 -2.42641 0.00011 0.00000 0.00517 0.00519 -2.42122 D34 1.43094 0.00006 0.00000 0.00307 0.00311 1.43405 D35 2.46108 -0.00007 0.00000 0.00116 0.00112 2.46220 D36 1.98157 0.00000 0.00000 0.00370 0.00375 1.98532 D37 -2.69379 -0.00003 0.00000 -0.00956 -0.00945 -2.70325 D38 -1.66366 -0.00016 0.00000 -0.01147 -0.01144 -1.67510 D39 -2.14317 -0.00009 0.00000 -0.00893 -0.00881 -2.15198 D40 -3.10593 0.00007 0.00000 0.00373 0.00370 -3.10223 D41 -2.07580 -0.00006 0.00000 0.00182 0.00171 -2.07409 D42 -2.55530 0.00001 0.00000 0.00436 0.00434 -2.55096 D43 2.71521 0.00014 0.00000 0.00558 0.00559 2.72080 D44 -2.53784 0.00002 0.00000 0.00367 0.00360 -2.53424 D45 -3.01735 0.00008 0.00000 0.00621 0.00624 -3.01111 D46 -1.43982 -0.00005 0.00000 0.00075 0.00065 -1.43917 D47 -2.46994 0.00011 0.00000 0.00339 0.00343 -2.46651 D48 -1.95789 -0.00003 0.00000 -0.01735 -0.01740 -1.97529 D49 2.68457 0.00005 0.00000 0.01462 0.01460 2.69917 D50 1.65446 0.00021 0.00000 0.01727 0.01738 1.67184 D51 2.16651 0.00007 0.00000 -0.00348 -0.00346 2.16305 D52 3.07721 0.00001 0.00000 0.01396 0.01390 3.09111 D53 2.04710 0.00018 0.00000 0.01661 0.01667 2.06377 D54 2.55915 0.00004 0.00000 -0.00413 -0.00416 2.55499 D55 -2.74477 -0.00009 0.00000 0.01181 0.01172 -2.73305 D56 2.50830 0.00008 0.00000 0.01446 0.01450 2.52280 D57 3.02035 -0.00006 0.00000 -0.00629 -0.00633 3.01402 D58 -2.55500 -0.00002 0.00000 0.00328 0.00322 -2.55178 D59 -3.01885 0.00012 0.00000 0.00657 0.00665 -3.01220 D60 1.98901 -0.00002 0.00000 -0.00291 -0.00286 1.98616 D61 -2.13899 -0.00016 0.00000 -0.01335 -0.01324 -2.15223 D62 -3.10447 0.00002 0.00000 0.00255 0.00248 -3.10199 D63 2.71486 0.00015 0.00000 0.00584 0.00591 2.72077 D64 1.43954 0.00001 0.00000 -0.00363 -0.00359 1.43594 D65 -2.68846 -0.00012 0.00000 -0.01407 -0.01398 -2.70244 D66 -2.07377 -0.00011 0.00000 -0.00039 -0.00052 -2.07429 D67 -2.53762 0.00003 0.00000 0.00290 0.00291 -2.53471 D68 2.47024 -0.00011 0.00000 -0.00658 -0.00660 2.46365 D69 -1.65776 -0.00025 0.00000 -0.01701 -0.01698 -1.67474 D70 2.02674 0.00003 0.00000 0.00122 0.00124 2.02797 D71 0.91717 -0.00012 0.00000 -0.01229 -0.01220 0.90497 D72 2.56715 -0.00003 0.00000 -0.00978 -0.00979 2.55736 D73 3.02782 -0.00016 0.00000 -0.01112 -0.01120 3.01661 D74 -1.95812 -0.00004 0.00000 -0.01509 -0.01514 -1.97326 D75 2.17077 0.00006 0.00000 -0.00603 -0.00599 2.16478 D76 3.07860 0.00003 0.00000 0.01305 0.01305 3.09165 D77 -2.74392 -0.00010 0.00000 0.01172 0.01164 -2.73228 D78 -1.44667 0.00003 0.00000 0.00774 0.00770 -1.43897 D79 2.68222 0.00013 0.00000 0.01680 0.01685 2.69907 D80 2.05182 0.00008 0.00000 0.01218 0.01223 2.06405 D81 2.51248 -0.00004 0.00000 0.01084 0.01082 2.52330 D82 -2.47345 0.00008 0.00000 0.00687 0.00688 -2.46657 D83 1.65543 0.00018 0.00000 0.01593 0.01603 1.67146 D84 -2.04917 0.00003 0.00000 0.01271 0.01276 -2.03641 D85 -0.89854 0.00011 0.00000 0.00274 0.00272 -0.89581 D86 0.40701 0.00000 0.00000 0.00156 0.00151 0.40852 D87 2.31644 0.00023 0.00000 0.02125 0.02110 2.33755 D88 -1.36164 -0.00037 0.00000 -0.02893 -0.02895 -1.39060 D89 0.04654 0.00007 0.00000 0.00458 0.00461 0.05115 D90 1.95597 0.00031 0.00000 0.02427 0.02420 1.98017 D91 -1.72212 -0.00029 0.00000 -0.02591 -0.02585 -1.74797 D92 -1.62079 0.00010 0.00000 0.00738 0.00738 -1.61340 D93 0.28865 0.00034 0.00000 0.02707 0.02697 0.31562 D94 2.89375 -0.00026 0.00000 -0.02311 -0.02308 2.87066 D95 1.20472 -0.00033 0.00000 -0.02961 -0.02951 1.17521 D96 3.11416 -0.00010 0.00000 -0.00992 -0.00992 3.10423 D97 -0.56393 -0.00070 0.00000 -0.06010 -0.05997 -0.62391 D98 -0.44090 0.00004 0.00000 0.01798 0.01819 -0.42271 D99 -2.33203 -0.00022 0.00000 -0.01242 -0.01230 -2.34433 D100 1.34624 0.00040 0.00000 0.03699 0.03701 1.38325 D101 -0.08708 -0.00002 0.00000 0.01909 0.01915 -0.06793 D102 -1.97821 -0.00028 0.00000 -0.01131 -0.01134 -1.98955 D103 1.70005 0.00034 0.00000 0.03810 0.03797 1.73802 D104 1.59632 -0.00011 0.00000 0.00519 0.00537 1.60169 D105 -0.29481 -0.00036 0.00000 -0.02521 -0.02512 -0.31993 D106 -2.89973 0.00025 0.00000 0.02420 0.02419 -2.87554 D107 -1.22943 0.00033 0.00000 0.04235 0.04246 -1.18697 D108 -3.12056 0.00007 0.00000 0.01194 0.01197 -3.10859 D109 0.55771 0.00069 0.00000 0.06136 0.06128 0.61899 Item Value Threshold Converged? Maximum Force 0.000897 0.000450 NO RMS Force 0.000220 0.000300 YES Maximum Displacement 0.051610 0.001800 NO RMS Displacement 0.007025 0.001200 NO Predicted change in Energy=-4.113109D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.967094 2.009305 -2.159223 2 1 0 2.606997 2.868870 -2.065400 3 6 0 0.942043 1.849089 -1.235572 4 1 0 0.627555 2.696402 -0.651908 5 1 0 0.150900 1.155274 -1.453758 6 6 0 2.425920 0.924536 -2.895521 7 1 0 3.241088 1.064626 -3.583433 8 1 0 1.721075 0.174809 -3.205747 9 6 0 2.299955 -0.354548 -0.548554 10 1 0 1.661230 -1.214513 -0.647157 11 6 0 1.837524 0.727265 0.190008 12 1 0 1.017924 0.581679 0.871759 13 1 0 2.539548 1.475396 0.509181 14 6 0 3.326907 -0.188999 -1.469240 15 1 0 3.647805 -1.034570 -2.051831 16 1 0 4.113114 0.509114 -1.248484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075700 0.000000 3 C 1.389075 2.121471 0.000000 4 H 2.130367 2.438420 1.075874 0.000000 5 H 2.127348 3.056621 1.074659 1.801455 0.000000 6 C 1.389021 2.121868 2.410835 3.377488 2.703265 7 H 2.131632 2.441678 3.378379 4.252891 3.754064 8 H 2.126291 3.056668 2.700314 3.751841 2.548770 9 C 2.879731 3.575685 2.678047 3.480791 2.778020 10 H 3.573918 4.424919 3.201424 4.045215 2.923626 11 C 2.679421 3.203970 2.023030 2.459746 2.393712 12 H 3.482225 4.047629 2.460270 2.635528 2.547307 13 H 2.780852 2.928274 2.394959 2.548470 3.108254 14 C 2.675389 3.197537 3.145788 4.034857 3.448816 15 H 3.478720 4.039840 4.037687 5.000184 4.169106 16 H 2.772259 2.916195 3.442586 4.158035 4.019801 6 7 8 9 10 6 C 0.000000 7 H 1.075800 0.000000 8 H 1.074774 1.801350 0.000000 9 C 2.675852 3.479983 2.770559 0.000000 10 H 3.196158 4.038829 2.912074 1.075747 0.000000 11 C 3.147319 4.040131 3.442371 1.389113 2.121891 12 H 4.036385 5.002443 4.157646 2.130120 2.438699 13 H 3.450848 4.172574 4.020213 2.127182 3.056823 14 C 2.021390 2.459421 2.393013 1.389136 2.121787 15 H 2.458233 2.630180 2.550765 2.130486 2.439666 16 H 2.394146 2.553627 3.108777 2.126820 3.056832 11 12 13 14 15 11 C 0.000000 12 H 1.075976 0.000000 13 H 1.074435 1.801536 0.000000 14 C 2.410581 3.377221 2.702645 0.000000 15 H 3.377428 4.251577 3.753257 1.075815 0.000000 16 H 2.700955 3.752452 2.549352 1.074345 1.801343 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 -1.412700 0.008791 -0.279113 2 1 0 -1.804959 0.009910 -1.280742 3 6 0 -0.969989 1.212363 0.254697 4 1 0 -1.286708 2.133999 -0.201133 5 1 0 -0.816434 1.283920 1.315919 6 6 0 -0.985568 -1.198418 0.259019 7 1 0 -1.316783 -2.118768 -0.188861 8 1 0 -0.828483 -1.264818 1.320176 9 6 0 1.412241 -0.010869 0.279616 10 1 0 1.802019 -0.016140 1.282251 11 6 0 0.987755 1.198972 -0.254922 12 1 0 1.317814 2.115724 0.201533 13 1 0 0.836840 1.272618 -1.316152 14 6 0 0.968090 -1.211525 -0.259695 15 1 0 1.285911 -2.135718 0.190010 16 1 0 0.811809 -1.276608 -1.320618 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5940730 4.0294780 2.4721117 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7537268287 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687201. SCF Done: E(RHF) = -231.619315230 A.U. after 11 cycles Convg = 0.5195D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 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 -0.000318484 0.000103898 0.000053232 2 1 0.000087804 0.000029503 -0.000015214 3 6 -0.000302615 -0.000136465 0.000044800 4 1 0.000057194 0.000066905 0.000078830 5 1 0.000270584 0.000168693 0.000079067 6 6 -0.000242659 -0.000716758 -0.000032694 7 1 0.000215050 0.000156338 0.000125804 8 1 0.000294472 0.000267992 -0.000016913 9 6 0.000241867 0.000381481 0.000264790 10 1 0.000007285 -0.000035700 0.000027650 11 6 -0.000082142 -0.000082335 0.000106251 12 1 -0.000096880 0.000074501 -0.000078535 13 1 -0.000130222 -0.000050734 -0.000142483 14 6 0.000089940 -0.000044551 -0.000320404 15 1 -0.000060912 -0.000085833 -0.000151478 16 1 -0.000030283 -0.000096935 -0.000022705 ------------------------------------------------------------------- Cartesian Forces: Max 0.000716758 RMS 0.000188003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000245555 RMS 0.000044108 Search for a saddle point. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.02378 0.00234 0.00602 0.00737 0.00772 Eigenvalues --- 0.00831 0.00853 0.00991 0.01113 0.01203 Eigenvalues --- 0.01231 0.01237 0.01302 0.01316 0.01474 Eigenvalues --- 0.01551 0.01624 0.01831 0.02032 0.02099 Eigenvalues --- 0.03025 0.03332 0.03548 0.04380 0.05415 Eigenvalues --- 0.06001 0.06020 0.07160 0.18594 0.23332 Eigenvalues --- 0.23649 0.26368 0.26436 0.28468 0.28505 Eigenvalues --- 0.28922 0.31365 0.31776 0.31878 0.33621 Eigenvalues --- 0.39027 0.39078 Eigenvectors required to have negative eigenvalues: R21 R12 R15 R22 R24 1 -0.30777 0.30103 0.21725 -0.21326 -0.18377 R13 D96 D16 R11 R7 1 0.17693 -0.12596 -0.12238 0.11967 -0.11964 RFO step: Lambda0=5.194437030D-07 Lambda=-1.26931800D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00212750 RMS(Int)= 0.00000809 Iteration 2 RMS(Cart)= 0.00000377 RMS(Int)= 0.00000520 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000520 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03278 0.00007 0.00000 0.00027 0.00027 2.03305 R2 2.62497 0.00006 0.00000 0.00055 0.00056 2.62553 R3 2.62487 0.00018 0.00000 0.00064 0.00066 2.62553 R4 5.44190 -0.00003 0.00000 -0.00084 -0.00084 5.44106 R5 5.06337 0.00001 0.00000 -0.00383 -0.00383 5.05954 R6 5.25505 -0.00004 0.00000 -0.00563 -0.00563 5.24942 R7 5.05575 0.00007 0.00000 0.00219 0.00218 5.05793 R8 5.23881 0.00006 0.00000 0.00732 0.00732 5.24613 R9 2.03311 0.00006 0.00000 0.00016 0.00015 2.03326 R10 2.03081 -0.00022 0.00000 -0.00066 -0.00066 2.03015 R11 5.06078 0.00003 0.00000 -0.00174 -0.00174 5.05904 R12 3.82297 0.00001 0.00000 -0.00393 -0.00392 3.81905 R13 4.64924 -0.00004 0.00000 -0.00526 -0.00525 4.64398 R14 4.52582 -0.00005 0.00000 -0.00417 -0.00417 4.52165 R15 4.64825 0.00001 0.00000 -0.00411 -0.00411 4.64414 R16 5.24970 0.00000 0.00000 -0.00089 -0.00089 5.24881 R17 4.52346 -0.00007 0.00000 -0.00166 -0.00166 4.52180 R18 2.03297 0.00011 0.00000 0.00027 0.00028 2.03324 R19 2.03103 -0.00025 0.00000 -0.00094 -0.00094 2.03009 R20 5.05663 -0.00001 0.00000 0.00121 0.00120 5.05783 R21 3.81987 -0.00006 0.00000 -0.00212 -0.00213 3.81774 R22 4.64539 -0.00003 0.00000 -0.00226 -0.00226 4.64313 R23 4.52428 -0.00003 0.00000 -0.00320 -0.00319 4.52109 R24 4.64763 -0.00005 0.00000 -0.00411 -0.00410 4.64353 R25 5.23560 0.00004 0.00000 0.00941 0.00941 5.24500 R26 4.52214 -0.00009 0.00000 -0.00208 -0.00208 4.52006 R27 2.03287 0.00002 0.00000 0.00021 0.00021 2.03308 R28 2.62504 0.00001 0.00000 0.00044 0.00044 2.62549 R29 2.62509 0.00012 0.00000 0.00034 0.00036 2.62544 R30 2.03330 0.00003 0.00000 0.00000 0.00000 2.03330 R31 2.03039 -0.00009 0.00000 -0.00038 -0.00038 2.03001 R32 2.03300 0.00012 0.00000 0.00019 0.00020 2.03320 R33 2.03022 -0.00006 0.00000 -0.00011 -0.00011 2.03011 A1 2.06366 -0.00001 0.00000 -0.00071 -0.00071 2.06295 A2 2.06437 -0.00001 0.00000 -0.00141 -0.00140 2.06297 A3 2.13932 -0.00003 0.00000 -0.00180 -0.00181 2.13751 A4 1.91201 -0.00001 0.00000 -0.00232 -0.00232 1.90969 A5 1.51804 0.00000 0.00000 -0.00264 -0.00264 1.51540 A6 1.90894 -0.00002 0.00000 0.00017 0.00017 1.90910 A7 1.51403 -0.00001 0.00000 0.00056 0.00056 1.51460 A8 2.10152 0.00001 0.00000 0.00127 0.00126 2.10278 A9 1.67982 0.00004 0.00000 -0.00031 -0.00031 1.67951 A10 1.86542 0.00003 0.00000 0.00072 0.00072 1.86614 A11 1.67807 0.00000 0.00000 0.00096 0.00095 1.67902 A12 1.86577 -0.00001 0.00000 0.00042 0.00042 1.86619 A13 0.76974 -0.00002 0.00000 0.00058 0.00058 0.77032 A14 0.77070 -0.00001 0.00000 -0.00031 -0.00031 0.77039 A15 0.93391 0.00004 0.00000 0.00085 0.00085 0.93476 A16 1.03616 0.00002 0.00000 0.00113 0.00113 1.03730 A17 1.03578 0.00002 0.00000 0.00165 0.00165 1.03743 A18 0.95393 0.00002 0.00000 0.00220 0.00220 0.95613 A19 2.07785 0.00002 0.00000 -0.00061 -0.00061 2.07723 A20 2.07455 -0.00005 0.00000 0.00015 0.00015 2.07470 A21 2.22208 -0.00001 0.00000 0.00024 0.00023 2.22231 A22 1.98604 0.00004 0.00000 0.00024 0.00024 1.98628 A23 2.28775 -0.00002 0.00000 -0.00017 -0.00017 2.28758 A24 1.52083 -0.00002 0.00000 -0.00089 -0.00089 1.51994 A25 1.49336 0.00000 0.00000 -0.00052 -0.00052 1.49284 A26 1.43439 0.00003 0.00000 0.00122 0.00122 1.43561 A27 2.13912 0.00001 0.00000 0.00172 0.00172 2.14084 A28 0.85095 0.00002 0.00000 0.00064 0.00064 0.85159 A29 0.85860 -0.00003 0.00000 0.00065 0.00065 0.85925 A30 0.75983 0.00000 0.00000 0.00075 0.00075 0.76058 A31 2.08009 -0.00001 0.00000 -0.00231 -0.00231 2.07777 A32 2.07276 -0.00002 0.00000 0.00171 0.00171 2.07447 A33 2.22012 0.00003 0.00000 0.00205 0.00203 2.22216 A34 1.98580 0.00002 0.00000 0.00028 0.00028 1.98608 A35 2.28997 -0.00001 0.00000 -0.00183 -0.00184 2.28813 A36 1.51738 -0.00004 0.00000 0.00171 0.00172 1.51910 A37 1.49924 -0.00003 0.00000 -0.00499 -0.00498 1.49426 A38 1.43953 0.00004 0.00000 -0.00318 -0.00317 1.43635 A39 2.14086 0.00005 0.00000 -0.00005 -0.00007 2.14080 A40 0.85186 0.00006 0.00000 0.00005 0.00006 0.85192 A41 0.85905 0.00000 0.00000 0.00020 0.00021 0.85926 A42 0.76023 0.00002 0.00000 0.00042 0.00042 0.76065 A43 0.77017 -0.00003 0.00000 0.00016 0.00016 0.77033 A44 0.77071 -0.00001 0.00000 -0.00020 -0.00019 0.77052 A45 2.13685 -0.00001 0.00000 0.00037 0.00037 2.13722 A46 0.93419 0.00005 0.00000 0.00065 0.00065 0.93484 A47 1.03654 0.00002 0.00000 0.00100 0.00100 1.03754 A48 1.91051 -0.00002 0.00000 -0.00106 -0.00107 1.90945 A49 1.67776 0.00005 0.00000 0.00133 0.00132 1.67908 A50 1.03657 0.00000 0.00000 0.00089 0.00089 1.03747 A51 0.95454 0.00002 0.00000 0.00174 0.00174 0.95628 A52 1.51605 0.00002 0.00000 -0.00097 -0.00098 1.51508 A53 1.86624 -0.00001 0.00000 0.00002 0.00001 1.86625 A54 1.90676 -0.00003 0.00000 0.00216 0.00216 1.90892 A55 1.68075 0.00005 0.00000 -0.00104 -0.00103 1.67972 A56 1.51153 0.00002 0.00000 0.00281 0.00281 1.51434 A57 1.86666 0.00001 0.00000 -0.00012 -0.00012 1.86654 A58 2.06422 -0.00004 0.00000 -0.00137 -0.00137 2.06285 A59 2.06402 -0.00005 0.00000 -0.00095 -0.00094 2.06307 A60 2.10096 0.00008 0.00000 0.00184 0.00184 2.10280 A61 0.85084 0.00003 0.00000 0.00072 0.00072 0.85156 A62 0.85852 -0.00004 0.00000 0.00061 0.00061 0.85913 A63 2.28777 -0.00002 0.00000 -0.00038 -0.00038 2.28739 A64 0.76007 -0.00002 0.00000 0.00049 0.00049 0.76056 A65 2.22084 0.00002 0.00000 0.00120 0.00120 2.22204 A66 1.52127 -0.00005 0.00000 -0.00141 -0.00141 1.51986 A67 1.43605 0.00000 0.00000 -0.00045 -0.00045 1.43560 A68 1.49330 0.00001 0.00000 -0.00058 -0.00057 1.49272 A69 2.14108 -0.00004 0.00000 -0.00027 -0.00027 2.14081 A70 2.07725 0.00005 0.00000 -0.00014 -0.00014 2.07711 A71 2.07453 -0.00005 0.00000 0.00046 0.00046 2.07499 A72 1.98635 0.00002 0.00000 0.00000 0.00000 1.98635 A73 0.85229 0.00005 0.00000 -0.00037 -0.00036 0.85192 A74 0.85907 -0.00002 0.00000 0.00030 0.00030 0.85938 A75 2.28865 0.00001 0.00000 -0.00074 -0.00075 2.28790 A76 0.76019 -0.00001 0.00000 0.00050 0.00050 0.76069 A77 2.22018 0.00001 0.00000 0.00194 0.00191 2.22208 A78 1.51629 -0.00003 0.00000 0.00261 0.00262 1.51891 A79 1.44139 0.00001 0.00000 -0.00440 -0.00439 1.43700 A80 1.49742 0.00001 0.00000 -0.00351 -0.00351 1.49391 A81 2.14289 -0.00002 0.00000 -0.00134 -0.00136 2.14153 A82 2.07803 0.00005 0.00000 -0.00033 -0.00033 2.07770 A83 2.07402 -0.00008 0.00000 0.00027 0.00028 2.07430 A84 1.98638 0.00003 0.00000 -0.00024 -0.00024 1.98614 D1 0.31389 -0.00001 0.00000 0.00180 0.00180 0.31569 D2 2.86940 0.00001 0.00000 0.00148 0.00148 2.87088 D3 -1.61615 0.00001 0.00000 0.00357 0.00357 -1.61257 D4 3.10370 -0.00003 0.00000 -0.00116 -0.00116 3.10254 D5 -0.62398 0.00000 0.00000 -0.00147 -0.00147 -0.62545 D6 1.17366 -0.00001 0.00000 0.00062 0.00062 1.17428 D7 2.33760 -0.00002 0.00000 0.00153 0.00152 2.33913 D8 -1.39008 0.00001 0.00000 0.00121 0.00121 -1.38887 D9 0.40756 0.00001 0.00000 0.00330 0.00330 0.41086 D10 1.98052 -0.00001 0.00000 0.00262 0.00262 1.98314 D11 -1.74716 0.00002 0.00000 0.00231 0.00231 -1.74485 D12 0.05048 0.00001 0.00000 0.00440 0.00440 0.05488 D13 -0.31925 0.00001 0.00000 0.00221 0.00221 -0.31704 D14 -2.87506 0.00002 0.00000 0.00270 0.00271 -2.87236 D15 1.60607 -0.00003 0.00000 0.00427 0.00427 1.61034 D16 -3.10891 0.00002 0.00000 0.00502 0.00503 -3.10389 D17 0.61846 0.00004 0.00000 0.00552 0.00552 0.62398 D18 -1.18359 -0.00002 0.00000 0.00708 0.00709 -1.17650 D19 -2.34578 0.00003 0.00000 0.00490 0.00490 -2.34087 D20 1.38160 0.00004 0.00000 0.00539 0.00540 1.38700 D21 -0.42045 -0.00002 0.00000 0.00696 0.00696 -0.41349 D22 -1.99110 0.00001 0.00000 0.00562 0.00562 -1.98548 D23 1.73628 0.00003 0.00000 0.00611 0.00612 1.74239 D24 -0.06577 -0.00003 0.00000 0.00768 0.00768 -0.05809 D25 2.42071 -0.00001 0.00000 -0.00085 -0.00085 2.41986 D26 -2.42200 0.00006 0.00000 0.00214 0.00214 -2.41986 D27 -3.13700 0.00000 0.00000 -0.00385 -0.00385 -3.14085 D28 1.69665 -0.00005 0.00000 0.00059 0.00059 1.69724 D29 3.13713 0.00003 0.00000 0.00358 0.00358 3.14071 D30 2.42212 -0.00003 0.00000 -0.00241 -0.00241 2.41972 D31 3.13649 0.00002 0.00000 0.00409 0.00409 3.14058 D32 -1.70622 0.00009 0.00000 0.00708 0.00708 -1.69914 D33 -2.42122 0.00003 0.00000 0.00109 0.00108 -2.42014 D34 1.43405 0.00000 0.00000 0.00042 0.00042 1.43448 D35 2.46220 -0.00001 0.00000 0.00046 0.00046 2.46265 D36 1.98532 0.00000 0.00000 -0.00091 -0.00091 1.98442 D37 -2.70325 -0.00001 0.00000 -0.00151 -0.00151 -2.70475 D38 -1.67510 -0.00003 0.00000 -0.00148 -0.00148 -1.67658 D39 -2.15198 -0.00001 0.00000 -0.00284 -0.00284 -2.15481 D40 -3.10223 -0.00001 0.00000 0.00242 0.00242 -3.09981 D41 -2.07409 -0.00003 0.00000 0.00246 0.00245 -2.07163 D42 -2.55096 -0.00001 0.00000 0.00109 0.00109 -2.54987 D43 2.72080 0.00002 0.00000 0.00343 0.00342 2.72422 D44 -2.53424 0.00000 0.00000 0.00346 0.00346 -2.53078 D45 -3.01111 0.00002 0.00000 0.00210 0.00209 -3.00902 D46 -1.43917 0.00002 0.00000 0.00380 0.00380 -1.43537 D47 -2.46651 0.00005 0.00000 0.00307 0.00307 -2.46343 D48 -1.97529 -0.00002 0.00000 -0.00637 -0.00637 -1.98166 D49 2.69917 0.00002 0.00000 0.00468 0.00468 2.70386 D50 1.67184 0.00004 0.00000 0.00396 0.00396 1.67580 D51 2.16305 -0.00002 0.00000 -0.00549 -0.00548 2.15757 D52 3.09111 0.00001 0.00000 0.00666 0.00665 3.09776 D53 2.06377 0.00004 0.00000 0.00593 0.00593 2.06970 D54 2.55499 -0.00003 0.00000 -0.00352 -0.00352 2.55147 D55 -2.73305 -0.00001 0.00000 0.00642 0.00642 -2.72663 D56 2.52280 0.00001 0.00000 0.00569 0.00569 2.52849 D57 3.01402 -0.00005 0.00000 -0.00375 -0.00375 3.01026 D58 -2.55178 0.00000 0.00000 0.00162 0.00162 -2.55016 D59 -3.01220 0.00006 0.00000 0.00291 0.00291 -3.00929 D60 1.98616 0.00001 0.00000 -0.00199 -0.00199 1.98416 D61 -2.15223 -0.00003 0.00000 -0.00278 -0.00278 -2.15501 D62 -3.10199 -0.00004 0.00000 0.00211 0.00211 -3.09989 D63 2.72077 0.00003 0.00000 0.00340 0.00340 2.72417 D64 1.43594 -0.00003 0.00000 -0.00151 -0.00150 1.43444 D65 -2.70244 -0.00006 0.00000 -0.00230 -0.00229 -2.70473 D66 -2.07429 -0.00003 0.00000 0.00254 0.00254 -2.07175 D67 -2.53471 0.00003 0.00000 0.00383 0.00383 -2.53088 D68 2.46365 -0.00002 0.00000 -0.00107 -0.00107 2.46258 D69 -1.67474 -0.00006 0.00000 -0.00186 -0.00186 -1.67660 D70 2.02797 0.00000 0.00000 0.00086 0.00086 2.02883 D71 0.90497 0.00000 0.00000 -0.00176 -0.00176 0.90321 D72 2.55736 -0.00006 0.00000 -0.00580 -0.00579 2.55157 D73 3.01661 -0.00011 0.00000 -0.00617 -0.00617 3.01045 D74 -1.97326 -0.00006 0.00000 -0.00849 -0.00848 -1.98173 D75 2.16478 -0.00003 0.00000 -0.00722 -0.00722 2.15756 D76 3.09165 0.00003 0.00000 0.00611 0.00611 3.09776 D77 -2.73228 -0.00002 0.00000 0.00574 0.00574 -2.72655 D78 -1.43897 0.00003 0.00000 0.00343 0.00342 -1.43554 D79 2.69907 0.00006 0.00000 0.00469 0.00469 2.70376 D80 2.06405 0.00003 0.00000 0.00564 0.00564 2.06969 D81 2.52330 -0.00002 0.00000 0.00527 0.00527 2.52857 D82 -2.46657 0.00003 0.00000 0.00295 0.00295 -2.46362 D83 1.67146 0.00006 0.00000 0.00422 0.00422 1.67568 D84 -2.03641 -0.00002 0.00000 0.00550 0.00550 -2.03091 D85 -0.89581 -0.00003 0.00000 -0.00583 -0.00583 -0.90164 D86 0.40852 -0.00003 0.00000 0.00255 0.00255 0.41107 D87 2.33755 -0.00004 0.00000 0.00131 0.00130 2.33885 D88 -1.39060 0.00000 0.00000 0.00190 0.00190 -1.38870 D89 0.05115 0.00000 0.00000 0.00394 0.00394 0.05510 D90 1.98017 0.00000 0.00000 0.00270 0.00270 1.98287 D91 -1.74797 0.00003 0.00000 0.00329 0.00329 -1.74468 D92 -1.61340 -0.00002 0.00000 0.00116 0.00116 -1.61224 D93 0.31562 -0.00002 0.00000 -0.00009 -0.00009 0.31553 D94 2.87066 0.00002 0.00000 0.00050 0.00051 2.87117 D95 1.17521 -0.00004 0.00000 -0.00053 -0.00054 1.17468 D96 3.10423 -0.00005 0.00000 -0.00178 -0.00178 3.10245 D97 -0.62391 -0.00001 0.00000 -0.00119 -0.00119 -0.62510 D98 -0.42271 0.00005 0.00000 0.00899 0.00900 -0.41371 D99 -2.34433 0.00003 0.00000 0.00365 0.00366 -2.34067 D100 1.38325 0.00001 0.00000 0.00426 0.00426 1.38751 D101 -0.06793 0.00003 0.00000 0.00970 0.00971 -0.05822 D102 -1.98955 0.00001 0.00000 0.00437 0.00437 -1.98519 D103 1.73802 -0.00001 0.00000 0.00498 0.00498 1.74300 D104 1.60169 0.00004 0.00000 0.00821 0.00822 1.60990 D105 -0.31993 0.00002 0.00000 0.00288 0.00288 -0.31706 D106 -2.87554 0.00000 0.00000 0.00348 0.00348 -2.87206 D107 -1.18697 0.00006 0.00000 0.00999 0.01000 -1.17697 D108 -3.10859 0.00004 0.00000 0.00465 0.00466 -3.10393 D109 0.61899 0.00002 0.00000 0.00526 0.00526 0.62425 Item Value Threshold Converged? Maximum Force 0.000246 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.010004 0.001800 NO RMS Displacement 0.002127 0.001200 NO Predicted change in Energy=-6.103121D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.965269 2.008864 -2.158788 2 1 0 2.604868 2.868675 -2.063505 3 6 0 0.940420 1.847363 -1.234692 4 1 0 0.625448 2.694735 -0.651225 5 1 0 0.150118 1.153043 -1.452595 6 6 0 2.427470 0.925149 -2.895182 7 1 0 3.245612 1.068993 -3.579005 8 1 0 1.725687 0.175414 -3.210573 9 6 0 2.300822 -0.353501 -0.547291 10 1 0 1.661468 -1.213435 -0.643264 11 6 0 1.838033 0.729515 0.189725 12 1 0 1.018799 0.584510 0.872040 13 1 0 2.539193 1.478975 0.506996 14 6 0 3.325871 -0.191015 -1.470922 15 1 0 3.642511 -1.037865 -2.054182 16 1 0 4.115091 0.504314 -1.252415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075844 0.000000 3 C 1.389371 2.121414 0.000000 4 H 2.130325 2.437805 1.075956 0.000000 5 H 2.127418 3.056534 1.074309 1.801374 0.000000 6 C 1.389369 2.121427 2.412265 3.378471 2.705425 7 H 2.130646 2.438472 3.378694 4.252081 3.756430 8 H 2.127250 3.056531 2.704841 3.756031 2.555125 9 C 2.879286 3.574040 2.677128 3.479860 2.777549 10 H 3.573838 4.423879 3.199715 4.043166 2.922227 11 C 2.677394 3.200170 2.020954 2.457571 2.392833 12 H 3.480015 4.043568 2.457490 2.632131 2.545931 13 H 2.777873 2.922850 2.392752 2.545972 3.107074 14 C 2.676541 3.198860 3.146612 4.036304 3.448512 15 H 3.479460 4.042010 4.037003 5.000326 4.166388 16 H 2.776134 2.920417 3.447118 4.163770 4.022677 6 7 8 9 10 6 C 0.000000 7 H 1.075947 0.000000 8 H 1.074278 1.801222 0.000000 9 C 2.676486 3.479570 2.775537 0.000000 10 H 3.198661 4.041975 2.919607 1.075858 0.000000 11 C 3.146802 4.037307 3.446981 1.389348 2.121343 12 H 4.036378 5.000522 4.163506 2.130246 2.437576 13 H 3.448771 4.166835 4.022609 2.127512 3.056561 14 C 2.020264 2.457250 2.391913 1.389324 2.121461 15 H 2.457036 2.630868 2.546272 2.130541 2.438451 16 H 2.392457 2.547131 3.106736 2.127115 3.056467 11 12 13 14 15 11 C 0.000000 12 H 1.075976 0.000000 13 H 1.074233 1.801367 0.000000 14 C 2.412216 3.378386 2.705529 0.000000 15 H 3.378593 4.251910 3.756517 1.075922 0.000000 16 H 2.704713 3.755897 2.555179 1.074288 1.801244 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 -1.412624 0.000829 -0.277925 2 1 0 -1.804091 0.000744 -1.280020 3 6 0 -0.976437 1.206891 0.256402 4 1 0 -1.299304 2.126675 -0.199049 5 1 0 -0.822699 1.278887 1.317213 6 6 0 -0.977750 -1.205374 0.257151 7 1 0 -1.302320 -2.125404 -0.196568 8 1 0 -0.822850 -1.276238 1.317838 9 6 0 1.412485 -0.001248 0.277991 10 1 0 1.803666 -0.001836 1.280212 11 6 0 0.978359 1.205477 -0.256460 12 1 0 1.302515 2.124700 0.199255 13 1 0 0.824694 1.277914 -1.317175 14 6 0 0.975937 -1.206738 -0.257212 15 1 0 1.298999 -2.127208 0.196630 16 1 0 0.821569 -1.277264 -1.318010 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906544 4.0331797 2.4716290 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7525793450 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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) 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=4687201. SCF Done: E(RHF) = -231.619322139 A.U. after 11 cycles Convg = 0.2986D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 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 -0.000081647 -0.000078944 0.000089873 2 1 -0.000011029 0.000007974 -0.000019302 3 6 0.000043529 0.000012987 -0.000125135 4 1 0.000020732 0.000029870 0.000018637 5 1 0.000063293 0.000001347 0.000021665 6 6 -0.000054842 -0.000093982 0.000052334 7 1 0.000055376 0.000061470 0.000032430 8 1 -0.000009306 0.000041122 -0.000017307 9 6 -0.000026363 0.000127771 0.000065408 10 1 0.000025971 -0.000005253 0.000009596 11 6 -0.000006693 -0.000120346 -0.000056966 12 1 -0.000018717 -0.000010099 -0.000002655 13 1 0.000017211 0.000000389 -0.000038626 14 6 0.000048973 0.000106972 0.000004017 15 1 -0.000052561 -0.000065454 -0.000025403 16 1 -0.000013929 -0.000015825 -0.000008564 ------------------------------------------------------------------- Cartesian Forces: Max 0.000127771 RMS 0.000052863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000073551 RMS 0.000012237 Search for a saddle point. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02368 0.00210 0.00595 0.00700 0.00772 Eigenvalues --- 0.00828 0.00851 0.00992 0.01113 0.01203 Eigenvalues --- 0.01233 0.01237 0.01303 0.01315 0.01474 Eigenvalues --- 0.01554 0.01624 0.01825 0.02031 0.02098 Eigenvalues --- 0.03023 0.03332 0.03546 0.04381 0.05412 Eigenvalues --- 0.05997 0.06016 0.07154 0.18585 0.23327 Eigenvalues --- 0.23646 0.26369 0.26428 0.28457 0.28493 Eigenvalues --- 0.28909 0.31366 0.31777 0.31874 0.33622 Eigenvalues --- 0.39027 0.39078 Eigenvectors required to have negative eigenvalues: R21 R12 R22 R15 R24 1 -0.31077 0.29870 -0.21562 0.21447 -0.18701 R13 D96 D100 D16 D8 1 0.17400 -0.12707 0.12345 -0.11941 0.11933 RFO step: Lambda0=1.005298655D-07 Lambda=-7.91197685D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00056168 RMS(Int)= 0.00000053 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03305 0.00000 0.00000 0.00002 0.00002 2.03307 R2 2.62553 -0.00007 0.00000 -0.00019 -0.00019 2.62534 R3 2.62553 -0.00002 0.00000 -0.00016 -0.00016 2.62537 R4 5.44106 -0.00001 0.00000 -0.00051 -0.00051 5.44055 R5 5.05954 -0.00003 0.00000 -0.00143 -0.00143 5.05811 R6 5.24942 -0.00003 0.00000 -0.00204 -0.00204 5.24738 R7 5.05793 -0.00002 0.00000 0.00046 0.00046 5.05839 R8 5.24613 -0.00001 0.00000 0.00127 0.00127 5.24740 R9 2.03326 0.00001 0.00000 0.00007 0.00007 2.03333 R10 2.03015 -0.00003 0.00000 -0.00018 -0.00018 2.02997 R11 5.05904 -0.00002 0.00000 -0.00067 -0.00067 5.05837 R12 3.81905 0.00002 0.00000 -0.00115 -0.00115 3.81790 R13 4.64398 0.00002 0.00000 -0.00068 -0.00068 4.64330 R14 4.52165 0.00000 0.00000 -0.00079 -0.00079 4.52086 R15 4.64414 0.00002 0.00000 -0.00110 -0.00110 4.64304 R16 5.24881 -0.00003 0.00000 -0.00133 -0.00133 5.24748 R17 4.52180 -0.00002 0.00000 -0.00124 -0.00124 4.52056 R18 2.03324 0.00003 0.00000 0.00009 0.00009 2.03333 R19 2.03009 -0.00002 0.00000 -0.00002 -0.00002 2.03008 R20 5.05783 -0.00002 0.00000 0.00041 0.00041 5.05823 R21 3.81774 -0.00001 0.00000 0.00019 0.00019 3.81793 R22 4.64313 0.00001 0.00000 0.00028 0.00028 4.64340 R23 4.52109 -0.00001 0.00000 -0.00079 -0.00079 4.52030 R24 4.64353 0.00000 0.00000 -0.00051 -0.00051 4.64302 R25 5.24500 0.00000 0.00000 0.00263 0.00263 5.24763 R26 4.52006 0.00000 0.00000 0.00079 0.00079 4.52085 R27 2.03308 -0.00001 0.00000 -0.00001 -0.00001 2.03307 R28 2.62549 -0.00007 0.00000 -0.00007 -0.00007 2.62541 R29 2.62544 0.00000 0.00000 -0.00013 -0.00013 2.62531 R30 2.03330 0.00000 0.00000 0.00004 0.00004 2.03334 R31 2.03001 0.00000 0.00000 0.00004 0.00004 2.03005 R32 2.03320 0.00004 0.00000 0.00011 0.00011 2.03331 R33 2.03011 -0.00002 0.00000 -0.00010 -0.00010 2.03001 A1 2.06295 0.00000 0.00000 -0.00013 -0.00013 2.06281 A2 2.06297 0.00000 0.00000 -0.00015 -0.00015 2.06283 A3 2.13751 0.00000 0.00000 0.00005 0.00005 2.13756 A4 1.90969 0.00001 0.00000 -0.00020 -0.00020 1.90950 A5 1.51540 0.00000 0.00000 -0.00034 -0.00034 1.51506 A6 1.90910 0.00000 0.00000 0.00045 0.00045 1.90955 A7 1.51460 0.00000 0.00000 0.00053 0.00053 1.51512 A8 2.10278 0.00000 0.00000 0.00033 0.00033 2.10311 A9 1.67951 0.00000 0.00000 -0.00007 -0.00007 1.67944 A10 1.86614 0.00000 0.00000 0.00033 0.00033 1.86648 A11 1.67902 -0.00001 0.00000 0.00039 0.00039 1.67941 A12 1.86619 -0.00001 0.00000 0.00012 0.00012 1.86630 A13 0.77032 -0.00001 0.00000 0.00008 0.00008 0.77040 A14 0.77039 0.00000 0.00000 0.00005 0.00005 0.77044 A15 0.93476 -0.00001 0.00000 0.00014 0.00014 0.93491 A16 1.03730 -0.00001 0.00000 0.00037 0.00037 1.03767 A17 1.03743 -0.00001 0.00000 0.00014 0.00014 1.03757 A18 0.95613 -0.00001 0.00000 0.00038 0.00038 0.95651 A19 2.07723 0.00000 0.00000 -0.00014 -0.00014 2.07710 A20 2.07470 0.00001 0.00000 0.00007 0.00007 2.07477 A21 2.22231 0.00000 0.00000 -0.00009 -0.00009 2.22222 A22 1.98628 0.00000 0.00000 0.00024 0.00024 1.98652 A23 2.28758 -0.00001 0.00000 -0.00001 -0.00001 2.28757 A24 1.51994 0.00000 0.00000 -0.00023 -0.00023 1.51971 A25 1.49284 0.00000 0.00000 0.00015 0.00015 1.49299 A26 1.43561 -0.00001 0.00000 0.00012 0.00012 1.43573 A27 2.14084 -0.00001 0.00000 0.00008 0.00008 2.14093 A28 0.85159 -0.00001 0.00000 0.00009 0.00009 0.85169 A29 0.85925 -0.00001 0.00000 0.00002 0.00002 0.85926 A30 0.76058 0.00000 0.00000 0.00020 0.00020 0.76078 A31 2.07777 -0.00001 0.00000 -0.00065 -0.00065 2.07712 A32 2.07447 0.00000 0.00000 0.00012 0.00012 2.07459 A33 2.22216 0.00001 0.00000 0.00016 0.00016 2.22232 A34 1.98608 0.00001 0.00000 0.00048 0.00048 1.98656 A35 2.28813 0.00000 0.00000 -0.00059 -0.00060 2.28753 A36 1.51910 0.00000 0.00000 0.00063 0.00063 1.51973 A37 1.49426 -0.00001 0.00000 -0.00145 -0.00145 1.49282 A38 1.43635 0.00000 0.00000 -0.00051 -0.00051 1.43584 A39 2.14080 0.00001 0.00000 0.00031 0.00031 2.14110 A40 0.85192 0.00000 0.00000 -0.00025 -0.00025 0.85167 A41 0.85926 0.00000 0.00000 0.00011 0.00011 0.85937 A42 0.76065 0.00000 0.00000 0.00012 0.00012 0.76078 A43 0.77033 -0.00001 0.00000 0.00009 0.00009 0.77041 A44 0.77052 -0.00001 0.00000 -0.00014 -0.00014 0.77038 A45 2.13722 0.00000 0.00000 0.00047 0.00047 2.13769 A46 0.93484 -0.00002 0.00000 0.00005 0.00005 0.93490 A47 1.03754 -0.00002 0.00000 0.00002 0.00002 1.03755 A48 1.90945 0.00000 0.00000 0.00015 0.00015 1.90960 A49 1.67908 -0.00001 0.00000 0.00037 0.00037 1.67945 A50 1.03747 -0.00002 0.00000 0.00016 0.00016 1.03762 A51 0.95628 -0.00002 0.00000 0.00018 0.00018 0.95646 A52 1.51508 0.00001 0.00000 0.00011 0.00011 1.51519 A53 1.86625 -0.00001 0.00000 0.00015 0.00015 1.86641 A54 1.90892 0.00000 0.00000 0.00076 0.00076 1.90968 A55 1.67972 0.00000 0.00000 -0.00037 -0.00037 1.67935 A56 1.51434 0.00000 0.00000 0.00091 0.00091 1.51526 A57 1.86654 -0.00001 0.00000 -0.00026 -0.00026 1.86628 A58 2.06285 0.00000 0.00000 -0.00002 -0.00002 2.06283 A59 2.06307 0.00000 0.00000 -0.00022 -0.00022 2.06286 A60 2.10280 0.00000 0.00000 0.00030 0.00030 2.10310 A61 0.85156 -0.00001 0.00000 0.00018 0.00018 0.85174 A62 0.85913 -0.00001 0.00000 0.00021 0.00021 0.85934 A63 2.28739 -0.00001 0.00000 0.00036 0.00036 2.28775 A64 0.76056 0.00000 0.00000 0.00025 0.00025 0.76080 A65 2.22204 0.00001 0.00000 0.00033 0.00033 2.22237 A66 1.51986 0.00000 0.00000 -0.00002 -0.00002 1.51984 A67 1.43560 -0.00001 0.00000 0.00029 0.00029 1.43589 A68 1.49272 0.00000 0.00000 0.00035 0.00035 1.49308 A69 2.14081 -0.00001 0.00000 0.00029 0.00029 2.14110 A70 2.07711 0.00000 0.00000 -0.00009 -0.00009 2.07702 A71 2.07499 0.00000 0.00000 -0.00042 -0.00042 2.07457 A72 1.98635 0.00001 0.00000 0.00023 0.00023 1.98657 A73 0.85192 0.00000 0.00000 -0.00020 -0.00020 0.85172 A74 0.85938 -0.00001 0.00000 -0.00012 -0.00012 0.85926 A75 2.28790 -0.00001 0.00000 -0.00014 -0.00014 2.28776 A76 0.76069 0.00000 0.00000 0.00013 0.00013 0.76081 A77 2.22208 0.00000 0.00000 0.00024 0.00024 2.22233 A78 1.51891 0.00000 0.00000 0.00101 0.00101 1.51992 A79 1.43700 0.00000 0.00000 -0.00152 -0.00152 1.43548 A80 1.49391 0.00000 0.00000 -0.00078 -0.00078 1.49312 A81 2.14153 0.00000 0.00000 -0.00079 -0.00079 2.14074 A82 2.07770 -0.00001 0.00000 -0.00068 -0.00068 2.07702 A83 2.07430 0.00001 0.00000 0.00055 0.00055 2.07486 A84 1.98614 0.00001 0.00000 0.00032 0.00032 1.98646 D1 0.31569 -0.00001 0.00000 -0.00008 -0.00008 0.31561 D2 2.87088 0.00000 0.00000 0.00032 0.00032 2.87120 D3 -1.61257 -0.00001 0.00000 0.00049 0.00049 -1.61209 D4 3.10254 -0.00001 0.00000 0.00004 0.00004 3.10258 D5 -0.62545 0.00000 0.00000 0.00044 0.00044 -0.62501 D6 1.17428 -0.00001 0.00000 0.00060 0.00060 1.17488 D7 2.33913 -0.00001 0.00000 0.00036 0.00036 2.33948 D8 -1.38887 0.00000 0.00000 0.00076 0.00076 -1.38811 D9 0.41086 -0.00001 0.00000 0.00092 0.00092 0.41179 D10 1.98314 -0.00001 0.00000 0.00069 0.00069 1.98383 D11 -1.74485 0.00000 0.00000 0.00109 0.00109 -1.74376 D12 0.05488 -0.00001 0.00000 0.00125 0.00126 0.05613 D13 -0.31704 0.00000 0.00000 0.00141 0.00141 -0.31563 D14 -2.87236 0.00001 0.00000 0.00135 0.00135 -2.87101 D15 1.61034 0.00000 0.00000 0.00186 0.00186 1.61220 D16 -3.10389 0.00000 0.00000 0.00129 0.00129 -3.10260 D17 0.62398 0.00001 0.00000 0.00122 0.00122 0.62521 D18 -1.17650 0.00000 0.00000 0.00174 0.00174 -1.17476 D19 -2.34087 0.00001 0.00000 0.00145 0.00145 -2.33942 D20 1.38700 0.00001 0.00000 0.00138 0.00139 1.38838 D21 -0.41349 0.00000 0.00000 0.00190 0.00190 -0.41159 D22 -1.98548 0.00001 0.00000 0.00180 0.00180 -1.98368 D23 1.74239 0.00002 0.00000 0.00173 0.00173 1.74412 D24 -0.05809 0.00000 0.00000 0.00225 0.00225 -0.05585 D25 2.41986 0.00001 0.00000 -0.00023 -0.00023 2.41964 D26 -2.41986 0.00000 0.00000 0.00013 0.00013 -2.41973 D27 -3.14085 0.00000 0.00000 -0.00084 -0.00084 3.14149 D28 1.69724 0.00002 0.00000 0.00059 0.00059 1.69783 D29 3.14071 0.00001 0.00000 0.00094 0.00094 -3.14153 D30 2.41972 0.00001 0.00000 -0.00003 -0.00003 2.41969 D31 3.14058 0.00001 0.00000 0.00112 0.00112 -3.14149 D32 -1.69914 0.00000 0.00000 0.00148 0.00148 -1.69767 D33 -2.42014 0.00000 0.00000 0.00050 0.00050 -2.41963 D34 1.43448 -0.00001 0.00000 -0.00016 -0.00016 1.43432 D35 2.46265 0.00000 0.00000 0.00000 0.00000 2.46265 D36 1.98442 0.00000 0.00000 -0.00079 -0.00079 1.98363 D37 -2.70475 -0.00001 0.00000 -0.00020 -0.00020 -2.70496 D38 -1.67658 0.00000 0.00000 -0.00005 -0.00005 -1.67662 D39 -2.15481 0.00000 0.00000 -0.00083 -0.00083 -2.15565 D40 -3.09981 -0.00002 0.00000 0.00058 0.00058 -3.09923 D41 -2.07163 -0.00001 0.00000 0.00073 0.00073 -2.07090 D42 -2.54987 -0.00001 0.00000 -0.00005 -0.00005 -2.54992 D43 2.72422 -0.00001 0.00000 0.00086 0.00086 2.72508 D44 -2.53078 -0.00001 0.00000 0.00101 0.00101 -2.52977 D45 -3.00902 -0.00001 0.00000 0.00023 0.00023 -3.00879 D46 -1.43537 0.00001 0.00000 0.00109 0.00109 -1.43429 D47 -2.46343 0.00000 0.00000 0.00075 0.00075 -2.46268 D48 -1.98166 -0.00002 0.00000 -0.00213 -0.00213 -1.98379 D49 2.70386 0.00001 0.00000 0.00111 0.00111 2.70497 D50 1.67580 0.00000 0.00000 0.00078 0.00078 1.67657 D51 2.15757 -0.00002 0.00000 -0.00210 -0.00210 2.15546 D52 3.09776 0.00000 0.00000 0.00161 0.00161 3.09938 D53 2.06970 0.00000 0.00000 0.00128 0.00128 2.07098 D54 2.55147 -0.00002 0.00000 -0.00160 -0.00160 2.54987 D55 -2.72663 0.00001 0.00000 0.00176 0.00176 -2.72487 D56 2.52849 0.00000 0.00000 0.00143 0.00143 2.52992 D57 3.01026 -0.00001 0.00000 -0.00145 -0.00145 3.00881 D58 -2.55016 -0.00001 0.00000 0.00026 0.00026 -2.54990 D59 -3.00929 -0.00001 0.00000 0.00046 0.00046 -3.00883 D60 1.98416 0.00000 0.00000 -0.00060 -0.00060 1.98356 D61 -2.15501 0.00000 0.00000 -0.00061 -0.00061 -2.15562 D62 -3.09989 -0.00001 0.00000 0.00069 0.00069 -3.09919 D63 2.72417 -0.00001 0.00000 0.00089 0.00089 2.72506 D64 1.43444 -0.00001 0.00000 -0.00017 -0.00017 1.43427 D65 -2.70473 -0.00001 0.00000 -0.00018 -0.00018 -2.70491 D66 -2.07175 0.00000 0.00000 0.00093 0.00092 -2.07083 D67 -2.53088 0.00000 0.00000 0.00112 0.00112 -2.52976 D68 2.46258 0.00001 0.00000 0.00006 0.00006 2.46264 D69 -1.67660 0.00000 0.00000 0.00005 0.00005 -1.67654 D70 2.02883 0.00001 0.00000 0.00075 0.00075 2.02958 D71 0.90321 0.00001 0.00000 -0.00049 -0.00049 0.90272 D72 2.55157 -0.00002 0.00000 -0.00162 -0.00162 2.54995 D73 3.01045 -0.00002 0.00000 -0.00162 -0.00162 3.00883 D74 -1.98173 -0.00002 0.00000 -0.00193 -0.00193 -1.98367 D75 2.15756 -0.00002 0.00000 -0.00200 -0.00200 2.15556 D76 3.09776 0.00001 0.00000 0.00160 0.00160 3.09936 D77 -2.72655 0.00001 0.00000 0.00160 0.00160 -2.72495 D78 -1.43554 0.00001 0.00000 0.00128 0.00128 -1.43426 D79 2.70376 0.00001 0.00000 0.00122 0.00122 2.70497 D80 2.06969 0.00000 0.00000 0.00136 0.00136 2.07105 D81 2.52857 0.00000 0.00000 0.00136 0.00136 2.52993 D82 -2.46362 0.00000 0.00000 0.00104 0.00104 -2.46257 D83 1.67568 0.00001 0.00000 0.00098 0.00098 1.67666 D84 -2.03091 0.00000 0.00000 0.00159 0.00159 -2.02932 D85 -0.90164 0.00000 0.00000 -0.00108 -0.00108 -0.90272 D86 0.41107 -0.00001 0.00000 0.00071 0.00071 0.41178 D87 2.33885 -0.00001 0.00000 0.00087 0.00087 2.33972 D88 -1.38870 0.00000 0.00000 0.00042 0.00042 -1.38828 D89 0.05510 -0.00001 0.00000 0.00098 0.00098 0.05608 D90 1.98287 0.00000 0.00000 0.00114 0.00114 1.98401 D91 -1.74468 0.00000 0.00000 0.00069 0.00069 -1.74399 D92 -1.61224 -0.00001 0.00000 0.00005 0.00005 -1.61219 D93 0.31553 0.00000 0.00000 0.00021 0.00021 0.31574 D94 2.87117 0.00000 0.00000 -0.00024 -0.00024 2.87093 D95 1.17468 -0.00001 0.00000 0.00020 0.00020 1.17488 D96 3.10245 -0.00001 0.00000 0.00036 0.00036 3.10282 D97 -0.62510 0.00000 0.00000 -0.00009 -0.00009 -0.62518 D98 -0.41371 0.00001 0.00000 0.00212 0.00212 -0.41159 D99 -2.34067 0.00001 0.00000 0.00105 0.00105 -2.33962 D100 1.38751 0.00001 0.00000 0.00058 0.00058 1.38809 D101 -0.05822 0.00000 0.00000 0.00232 0.00232 -0.05590 D102 -1.98519 0.00001 0.00000 0.00125 0.00125 -1.98393 D103 1.74300 0.00000 0.00000 0.00078 0.00078 1.74378 D104 1.60990 0.00001 0.00000 0.00246 0.00246 1.61237 D105 -0.31706 0.00001 0.00000 0.00139 0.00139 -0.31566 D106 -2.87206 0.00001 0.00000 0.00093 0.00093 -2.87113 D107 -1.17697 0.00001 0.00000 0.00227 0.00227 -1.17470 D108 -3.10393 0.00001 0.00000 0.00120 0.00120 -3.10273 D109 0.62425 0.00001 0.00000 0.00073 0.00073 0.62498 Item Value Threshold Converged? Maximum Force 0.000074 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.003135 0.001800 NO RMS Displacement 0.000562 0.001200 YES Predicted change in Energy=-3.453412D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.964937 2.008716 -2.158581 2 1 0 2.604145 2.868818 -2.063159 3 6 0 0.940110 1.846912 -1.234667 4 1 0 0.624897 2.694301 -0.651288 5 1 0 0.150280 1.152147 -1.452406 6 6 0 2.427799 0.925484 -2.895117 7 1 0 3.246835 1.070338 -3.577730 8 1 0 1.726373 0.175989 -3.211840 9 6 0 2.300863 -0.353227 -0.547028 10 1 0 1.661677 -1.213359 -0.642282 11 6 0 1.838055 0.730080 0.189476 12 1 0 1.019178 0.585134 0.872262 13 1 0 2.539515 1.479569 0.506087 14 6 0 3.325639 -0.191485 -1.470991 15 1 0 3.640852 -1.038978 -2.054197 16 1 0 4.115524 0.503295 -1.253415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075857 0.000000 3 C 1.389269 2.121251 0.000000 4 H 2.130180 2.437470 1.075992 0.000000 5 H 2.127293 3.056375 1.074215 1.801469 0.000000 6 C 1.389287 2.121273 2.412331 3.378452 2.705528 7 H 2.130211 2.437521 3.378460 4.251574 3.756640 8 H 2.127242 3.056351 2.705440 3.756538 2.555888 9 C 2.879014 3.573822 2.676772 3.479534 2.776844 10 H 3.573919 4.423947 3.199505 4.042870 2.921684 11 C 2.676636 3.199291 2.020347 2.456991 2.392175 12 H 3.479520 4.042776 2.457130 2.631587 2.545696 13 H 2.776795 2.921509 2.392334 2.545752 3.106661 14 C 2.676784 3.199480 3.146691 4.036543 3.447984 15 H 3.479659 4.042984 4.036583 5.000151 4.165006 16 H 2.776804 2.921584 3.448031 4.165038 4.022905 6 7 8 9 10 6 C 0.000000 7 H 1.075994 0.000000 8 H 1.074270 1.801538 0.000000 9 C 2.676702 3.479447 2.776928 0.000000 10 H 3.199508 4.042876 2.921831 1.075853 0.000000 11 C 3.146536 4.036369 3.447962 1.389310 2.121293 12 H 4.036483 5.000031 4.165023 2.130170 2.437463 13 H 3.447851 4.164773 4.022872 2.127239 3.056340 14 C 2.020363 2.456981 2.392330 1.389256 2.121263 15 H 2.457184 2.631656 2.545881 2.130113 2.437426 16 H 2.392037 2.545309 3.106542 2.127348 3.056428 11 12 13 14 15 11 C 0.000000 12 H 1.075996 0.000000 13 H 1.074255 1.801534 0.000000 14 C 2.412330 3.378422 2.705411 0.000000 15 H 3.378418 4.251480 3.756471 1.075980 0.000000 16 H 2.705593 3.756669 2.555927 1.074234 1.801437 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 -1.412471 0.000999 0.277670 2 1 0 -1.804176 0.001255 1.279685 3 6 0 -0.977918 -1.205469 -0.256811 4 1 0 -1.302257 -2.124854 0.198484 5 1 0 -0.823719 -1.277394 -1.317465 6 6 0 -0.976105 1.206862 -0.256742 7 1 0 -1.299067 2.126719 0.198585 8 1 0 -0.822018 1.278493 -1.317488 9 6 0 1.412475 -0.001021 -0.277671 10 1 0 1.804315 -0.001368 -1.279629 11 6 0 0.976050 -1.206857 0.256814 12 1 0 1.299231 -2.126700 -0.198389 13 1 0 0.821904 -1.278387 1.317543 14 6 0 0.977922 1.205472 0.256719 15 1 0 1.302447 2.124778 -0.198576 16 1 0 0.823623 1.277539 1.317368 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907399 4.0339085 2.4717545 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7619341493 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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) 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=4687201. SCF Done: E(RHF) = -231.619322459 A.U. after 13 cycles Convg = 0.9306D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 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 0.000027449 -0.000005875 -0.000009864 2 1 -0.000004641 -0.000001377 -0.000001879 3 6 0.000020943 0.000003109 0.000024726 4 1 -0.000002530 0.000003264 -0.000006543 5 1 -0.000015309 -0.000008870 -0.000008148 6 6 -0.000038911 0.000003987 -0.000012380 7 1 -0.000007460 0.000003602 -0.000003015 8 1 0.000025837 0.000002944 0.000003380 9 6 -0.000016145 0.000027377 0.000017762 10 1 0.000005218 0.000000246 -0.000000534 11 6 0.000025882 -0.000033155 -0.000001918 12 1 -0.000000079 0.000008931 -0.000001698 13 1 -0.000020460 0.000005870 -0.000000741 14 6 -0.000000884 -0.000004800 -0.000002512 15 1 -0.000000386 -0.000004246 -0.000014614 16 1 0.000001476 -0.000001009 0.000017978 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038911 RMS 0.000013777 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012089 RMS 0.000002958 Search for a saddle point. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02370 0.00188 0.00607 0.00688 0.00774 Eigenvalues --- 0.00826 0.00852 0.00999 0.01113 0.01202 Eigenvalues --- 0.01237 0.01240 0.01302 0.01317 0.01478 Eigenvalues --- 0.01546 0.01622 0.01821 0.02038 0.02102 Eigenvalues --- 0.03019 0.03332 0.03544 0.04383 0.05416 Eigenvalues --- 0.05996 0.06018 0.07154 0.18581 0.23326 Eigenvalues --- 0.23647 0.26369 0.26426 0.28453 0.28489 Eigenvalues --- 0.28901 0.31364 0.31777 0.31873 0.33621 Eigenvalues --- 0.39026 0.39078 Eigenvectors required to have negative eigenvalues: R21 R12 R15 R22 R24 1 -0.30855 0.30120 0.21602 -0.21346 -0.18600 R13 D96 D8 D100 D16 1 0.17565 -0.12601 0.12124 0.12084 -0.12025 RFO step: Lambda0=2.389777456D-10 Lambda=-5.57454881D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00008849 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03307 0.00000 0.00000 -0.00001 -0.00001 2.03306 R2 2.62534 0.00000 0.00000 0.00003 0.00003 2.62536 R3 2.62537 -0.00001 0.00000 -0.00005 -0.00005 2.62532 R4 5.44055 0.00000 0.00000 -0.00004 -0.00004 5.44051 R5 5.05811 0.00000 0.00000 0.00021 0.00021 5.05831 R6 5.24738 0.00000 0.00000 -0.00008 -0.00008 5.24731 R7 5.05839 0.00000 0.00000 -0.00009 -0.00009 5.05830 R8 5.24740 0.00000 0.00000 0.00035 0.00035 5.24775 R9 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R10 2.02997 0.00001 0.00000 0.00007 0.00007 2.03004 R11 5.05837 -0.00001 0.00000 -0.00020 -0.00020 5.05816 R12 3.81790 0.00000 0.00000 0.00010 0.00010 3.81800 R13 4.64330 0.00000 0.00000 -0.00010 -0.00010 4.64320 R14 4.52086 -0.00001 0.00000 -0.00033 -0.00033 4.52052 R15 4.64304 0.00000 0.00000 0.00026 0.00026 4.64330 R16 5.24748 0.00000 0.00000 -0.00015 -0.00015 5.24733 R17 4.52056 0.00001 0.00000 0.00023 0.00023 4.52079 R18 2.03333 0.00000 0.00000 0.00000 0.00000 2.03334 R19 2.03008 -0.00001 0.00000 -0.00010 -0.00010 2.02998 R20 5.05823 0.00000 0.00000 0.00025 0.00025 5.05848 R21 3.81793 0.00000 0.00000 0.00008 0.00008 3.81802 R22 4.64340 0.00000 0.00000 -0.00025 -0.00025 4.64316 R23 4.52030 0.00001 0.00000 0.00053 0.00053 4.52082 R24 4.64302 0.00000 0.00000 0.00034 0.00034 4.64336 R25 5.24763 0.00000 0.00000 0.00013 0.00013 5.24777 R26 4.52085 -0.00001 0.00000 -0.00035 -0.00035 4.52050 R27 2.03307 0.00000 0.00000 -0.00001 -0.00001 2.03306 R28 2.62541 -0.00001 0.00000 -0.00010 -0.00010 2.62532 R29 2.62531 0.00000 0.00000 0.00005 0.00005 2.62536 R30 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R31 2.03005 0.00000 0.00000 -0.00005 -0.00005 2.03000 R32 2.03331 0.00001 0.00000 0.00002 0.00002 2.03333 R33 2.03001 0.00000 0.00000 0.00004 0.00004 2.03005 A1 2.06281 0.00000 0.00000 0.00000 0.00000 2.06282 A2 2.06283 0.00000 0.00000 -0.00001 -0.00001 2.06281 A3 2.13756 0.00000 0.00000 0.00012 0.00012 2.13768 A4 1.90950 0.00000 0.00000 0.00008 0.00008 1.90957 A5 1.51506 0.00000 0.00000 0.00008 0.00008 1.51514 A6 1.90955 0.00000 0.00000 0.00014 0.00014 1.90969 A7 1.51512 0.00000 0.00000 0.00015 0.00015 1.51528 A8 2.10311 0.00000 0.00000 0.00006 0.00006 2.10317 A9 1.67944 0.00000 0.00000 -0.00005 -0.00005 1.67939 A10 1.86648 0.00000 0.00000 -0.00013 -0.00013 1.86635 A11 1.67941 0.00000 0.00000 0.00009 0.00009 1.67950 A12 1.86630 0.00000 0.00000 0.00016 0.00016 1.86646 A13 0.77040 0.00000 0.00000 0.00004 0.00004 0.77044 A14 0.77044 0.00000 0.00000 -0.00006 -0.00006 0.77038 A15 0.93491 0.00000 0.00000 0.00000 0.00000 0.93490 A16 1.03767 0.00000 0.00000 -0.00010 -0.00010 1.03757 A17 1.03757 0.00000 0.00000 0.00010 0.00010 1.03766 A18 0.95651 0.00000 0.00000 0.00001 0.00001 0.95652 A19 2.07710 0.00000 0.00000 -0.00005 -0.00005 2.07705 A20 2.07477 0.00000 0.00000 -0.00008 -0.00008 2.07469 A21 2.22222 0.00000 0.00000 0.00007 0.00007 2.22230 A22 1.98652 0.00000 0.00000 0.00001 0.00001 1.98653 A23 2.28757 0.00000 0.00000 0.00012 0.00012 2.28769 A24 1.51971 0.00000 0.00000 0.00007 0.00007 1.51979 A25 1.49299 0.00000 0.00000 0.00002 0.00002 1.49301 A26 1.43573 0.00000 0.00000 0.00008 0.00008 1.43580 A27 2.14093 0.00000 0.00000 0.00009 0.00009 2.14102 A28 0.85169 0.00000 0.00000 0.00003 0.00003 0.85171 A29 0.85926 0.00000 0.00000 0.00009 0.00009 0.85935 A30 0.76078 0.00000 0.00000 0.00000 0.00000 0.76079 A31 2.07712 0.00000 0.00000 -0.00012 -0.00012 2.07700 A32 2.07459 0.00001 0.00000 0.00026 0.00026 2.07485 A33 2.22232 0.00000 0.00000 -0.00002 -0.00002 2.22230 A34 1.98656 0.00000 0.00000 -0.00007 -0.00007 1.98649 A35 2.28753 0.00000 0.00000 0.00013 0.00013 2.28766 A36 1.51973 0.00000 0.00000 0.00019 0.00019 1.51992 A37 1.49282 0.00000 0.00000 0.00015 0.00015 1.49297 A38 1.43584 0.00000 0.00000 -0.00032 -0.00032 1.43552 A39 2.14110 0.00000 0.00000 -0.00029 -0.00029 2.14081 A40 0.85167 0.00000 0.00000 0.00003 0.00003 0.85170 A41 0.85937 0.00000 0.00000 -0.00011 -0.00011 0.85926 A42 0.76078 0.00000 0.00000 0.00001 0.00001 0.76079 A43 0.77041 0.00000 0.00000 0.00001 0.00001 0.77042 A44 0.77038 0.00000 0.00000 0.00003 0.00003 0.77041 A45 2.13769 0.00000 0.00000 -0.00004 -0.00004 2.13766 A46 0.93490 0.00000 0.00000 0.00001 0.00001 0.93491 A47 1.03755 0.00000 0.00000 0.00010 0.00010 1.03765 A48 1.90960 0.00000 0.00000 -0.00004 -0.00004 1.90956 A49 1.67945 0.00000 0.00000 -0.00001 -0.00001 1.67944 A50 1.03762 0.00000 0.00000 -0.00001 -0.00001 1.03762 A51 0.95646 0.00000 0.00000 0.00010 0.00010 0.95656 A52 1.51519 0.00000 0.00000 -0.00007 -0.00007 1.51512 A53 1.86641 0.00000 0.00000 -0.00004 -0.00004 1.86636 A54 1.90968 0.00000 0.00000 -0.00001 -0.00001 1.90967 A55 1.67935 0.00000 0.00000 0.00009 0.00009 1.67943 A56 1.51526 0.00000 0.00000 0.00002 0.00002 1.51527 A57 1.86628 0.00000 0.00000 0.00019 0.00019 1.86647 A58 2.06283 0.00000 0.00000 -0.00002 -0.00002 2.06281 A59 2.06286 0.00000 0.00000 -0.00003 -0.00003 2.06283 A60 2.10310 0.00000 0.00000 0.00005 0.00005 2.10315 A61 0.85174 0.00000 0.00000 -0.00005 -0.00005 0.85169 A62 0.85934 0.00000 0.00000 -0.00005 -0.00005 0.85929 A63 2.28775 0.00000 0.00000 -0.00014 -0.00014 2.28761 A64 0.76080 0.00000 0.00000 -0.00003 -0.00003 0.76078 A65 2.22237 0.00000 0.00000 -0.00015 -0.00015 2.22222 A66 1.51984 0.00000 0.00000 -0.00010 -0.00010 1.51974 A67 1.43589 -0.00001 0.00000 -0.00025 -0.00025 1.43565 A68 1.49308 0.00000 0.00000 -0.00007 -0.00007 1.49301 A69 2.14110 0.00000 0.00000 -0.00025 -0.00025 2.14085 A70 2.07702 0.00000 0.00000 0.00007 0.00007 2.07709 A71 2.07457 0.00001 0.00000 0.00026 0.00026 2.07484 A72 1.98657 -0.00001 0.00000 -0.00008 -0.00008 1.98649 A73 0.85172 0.00000 0.00000 -0.00006 -0.00006 0.85167 A74 0.85926 0.00000 0.00000 0.00008 0.00008 0.85934 A75 2.28776 0.00000 0.00000 -0.00020 -0.00020 2.28756 A76 0.76081 0.00000 0.00000 -0.00004 -0.00004 0.76077 A77 2.22233 0.00000 0.00000 0.00002 0.00002 2.22234 A78 1.51992 0.00000 0.00000 -0.00010 -0.00010 1.51982 A79 1.43548 0.00001 0.00000 0.00023 0.00023 1.43571 A80 1.49312 0.00000 0.00000 -0.00030 -0.00030 1.49282 A81 2.14074 0.00000 0.00000 0.00027 0.00027 2.14101 A82 2.07702 0.00000 0.00000 0.00009 0.00009 2.07712 A83 2.07486 -0.00001 0.00000 -0.00023 -0.00023 2.07463 A84 1.98646 0.00000 0.00000 0.00007 0.00007 1.98653 D1 0.31561 0.00000 0.00000 0.00005 0.00005 0.31566 D2 2.87120 0.00000 0.00000 -0.00017 -0.00017 2.87103 D3 -1.61209 0.00000 0.00000 -0.00008 -0.00008 -1.61217 D4 3.10258 0.00000 0.00000 0.00019 0.00019 3.10277 D5 -0.62501 0.00000 0.00000 -0.00003 -0.00003 -0.62504 D6 1.17488 0.00000 0.00000 0.00006 0.00006 1.17495 D7 2.33948 0.00000 0.00000 0.00018 0.00018 2.33967 D8 -1.38811 0.00000 0.00000 -0.00004 -0.00004 -1.38815 D9 0.41179 0.00000 0.00000 0.00005 0.00005 0.41184 D10 1.98383 0.00000 0.00000 0.00016 0.00016 1.98399 D11 -1.74376 0.00000 0.00000 -0.00006 -0.00006 -1.74383 D12 0.05613 0.00000 0.00000 0.00003 0.00003 0.05616 D13 -0.31563 0.00000 0.00000 0.00014 0.00014 -0.31549 D14 -2.87101 0.00000 0.00000 0.00004 0.00004 -2.87098 D15 1.61220 0.00000 0.00000 0.00029 0.00029 1.61249 D16 -3.10260 0.00000 0.00000 -0.00001 -0.00001 -3.10261 D17 0.62521 0.00000 0.00000 -0.00011 -0.00011 0.62509 D18 -1.17476 0.00000 0.00000 0.00014 0.00014 -1.17462 D19 -2.33942 0.00000 0.00000 0.00000 0.00000 -2.33943 D20 1.38838 0.00000 0.00000 -0.00011 -0.00011 1.38827 D21 -0.41159 0.00000 0.00000 0.00015 0.00015 -0.41144 D22 -1.98368 0.00000 0.00000 -0.00004 -0.00004 -1.98372 D23 1.74412 0.00000 0.00000 -0.00015 -0.00015 1.74398 D24 -0.05585 -0.00001 0.00000 0.00011 0.00011 -0.05574 D25 2.41964 0.00000 0.00000 0.00000 0.00000 2.41964 D26 -2.41973 0.00000 0.00000 0.00013 0.00013 -2.41959 D27 3.14149 0.00000 0.00000 -0.00006 -0.00006 3.14143 D28 1.69783 0.00000 0.00000 -0.00003 -0.00003 1.69780 D29 -3.14153 0.00000 0.00000 0.00010 0.00010 -3.14143 D30 2.41969 0.00000 0.00000 -0.00010 -0.00010 2.41959 D31 -3.14149 0.00000 0.00000 0.00000 0.00000 -3.14149 D32 -1.69767 0.00000 0.00000 0.00013 0.00013 -1.69754 D33 -2.41963 0.00000 0.00000 -0.00007 -0.00007 -2.41970 D34 1.43432 0.00000 0.00000 -0.00004 -0.00004 1.43427 D35 2.46265 0.00000 0.00000 -0.00004 -0.00004 2.46261 D36 1.98363 0.00000 0.00000 -0.00010 -0.00010 1.98353 D37 -2.70496 0.00000 0.00000 0.00001 0.00001 -2.70494 D38 -1.67662 0.00000 0.00000 0.00002 0.00002 -1.67660 D39 -2.15565 0.00000 0.00000 -0.00004 -0.00004 -2.15569 D40 -3.09923 0.00000 0.00000 0.00008 0.00008 -3.09915 D41 -2.07090 0.00000 0.00000 0.00009 0.00009 -2.07081 D42 -2.54992 0.00000 0.00000 0.00002 0.00002 -2.54990 D43 2.72508 0.00000 0.00000 0.00005 0.00005 2.72513 D44 -2.52977 0.00000 0.00000 0.00005 0.00005 -2.52972 D45 -3.00879 0.00000 0.00000 -0.00001 -0.00001 -3.00881 D46 -1.43429 0.00000 0.00000 0.00014 0.00014 -1.43415 D47 -2.46268 0.00000 0.00000 0.00021 0.00021 -2.46247 D48 -1.98379 0.00000 0.00000 0.00003 0.00003 -1.98376 D49 2.70497 0.00000 0.00000 0.00011 0.00011 2.70507 D50 1.67657 0.00000 0.00000 0.00018 0.00018 1.67675 D51 2.15546 0.00000 0.00000 0.00000 0.00000 2.15547 D52 3.09938 0.00000 0.00000 0.00014 0.00014 3.09951 D53 2.07098 0.00000 0.00000 0.00021 0.00021 2.07119 D54 2.54987 0.00000 0.00000 0.00003 0.00003 2.54990 D55 -2.72487 0.00000 0.00000 0.00008 0.00008 -2.72479 D56 2.52992 0.00000 0.00000 0.00015 0.00015 2.53007 D57 3.00881 0.00000 0.00000 -0.00003 -0.00003 3.00879 D58 -2.54990 0.00000 0.00000 -0.00001 -0.00001 -2.54991 D59 -3.00883 0.00000 0.00000 0.00008 0.00008 -3.00875 D60 1.98356 0.00000 0.00000 -0.00003 -0.00003 1.98353 D61 -2.15562 0.00000 0.00000 -0.00008 -0.00008 -2.15570 D62 -3.09919 0.00000 0.00000 0.00003 0.00003 -3.09917 D63 2.72506 0.00000 0.00000 0.00011 0.00011 2.72518 D64 1.43427 0.00000 0.00000 0.00001 0.00001 1.43427 D65 -2.70491 0.00000 0.00000 -0.00005 -0.00005 -2.70496 D66 -2.07083 0.00000 0.00000 -0.00002 -0.00002 -2.07085 D67 -2.52976 0.00000 0.00000 0.00006 0.00006 -2.52969 D68 2.46264 0.00000 0.00000 -0.00005 -0.00005 2.46259 D69 -1.67654 0.00000 0.00000 -0.00010 -0.00010 -1.67664 D70 2.02958 -0.00001 0.00000 -0.00011 -0.00011 2.02948 D71 0.90272 0.00000 0.00000 -0.00004 -0.00004 0.90268 D72 2.54995 0.00000 0.00000 -0.00022 -0.00022 2.54974 D73 3.00883 0.00000 0.00000 -0.00018 -0.00018 3.00865 D74 -1.98367 0.00000 0.00000 -0.00026 -0.00026 -1.98393 D75 2.15556 0.00000 0.00000 -0.00028 -0.00028 2.15528 D76 3.09936 0.00000 0.00000 0.00011 0.00011 3.09947 D77 -2.72495 0.00000 0.00000 0.00014 0.00014 -2.72480 D78 -1.43426 0.00000 0.00000 0.00006 0.00006 -1.43420 D79 2.70497 0.00000 0.00000 0.00004 0.00004 2.70501 D80 2.07105 0.00000 0.00000 0.00005 0.00005 2.07109 D81 2.52993 0.00000 0.00000 0.00008 0.00008 2.53001 D82 -2.46257 0.00000 0.00000 0.00000 0.00000 -2.46257 D83 1.67666 0.00000 0.00000 -0.00002 -0.00002 1.67664 D84 -2.02932 -0.00001 0.00000 0.00002 0.00002 -2.02931 D85 -0.90272 -0.00001 0.00000 -0.00029 -0.00029 -0.90301 D86 0.41178 0.00000 0.00000 0.00006 0.00006 0.41184 D87 2.33972 0.00000 0.00000 -0.00015 -0.00015 2.33957 D88 -1.38828 0.00000 0.00000 0.00029 0.00029 -1.38799 D89 0.05608 0.00000 0.00000 0.00015 0.00015 0.05622 D90 1.98401 0.00000 0.00000 -0.00006 -0.00006 1.98395 D91 -1.74399 0.00000 0.00000 0.00038 0.00038 -1.74361 D92 -1.61219 0.00000 0.00000 0.00002 0.00002 -1.61217 D93 0.31574 0.00000 0.00000 -0.00018 -0.00018 0.31556 D94 2.87093 0.00000 0.00000 0.00025 0.00025 2.87118 D95 1.17488 0.00000 0.00000 0.00004 0.00004 1.17492 D96 3.10282 0.00000 0.00000 -0.00017 -0.00017 3.10265 D97 -0.62518 0.00000 0.00000 0.00027 0.00027 -0.62491 D98 -0.41159 0.00000 0.00000 0.00018 0.00018 -0.41141 D99 -2.33962 0.00000 0.00000 0.00022 0.00022 -2.33940 D100 1.38809 0.00000 0.00000 0.00033 0.00033 1.38842 D101 -0.05590 0.00000 0.00000 0.00023 0.00023 -0.05568 D102 -1.98393 0.00001 0.00000 0.00027 0.00027 -1.98366 D103 1.74378 0.00000 0.00000 0.00037 0.00037 1.74415 D104 1.61237 0.00000 0.00000 0.00011 0.00011 1.61248 D105 -0.31566 0.00000 0.00000 0.00015 0.00015 -0.31551 D106 -2.87113 0.00000 0.00000 0.00026 0.00026 -2.87088 D107 -1.17470 0.00000 0.00000 0.00009 0.00009 -1.17461 D108 -3.10273 0.00000 0.00000 0.00013 0.00013 -3.10260 D109 0.62498 0.00000 0.00000 0.00024 0.00024 0.62522 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000509 0.001800 YES RMS Displacement 0.000088 0.001200 YES Predicted change in Energy=-2.775259D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3893 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3893 -DE/DX = 0.0 ! ! R4 R(1,9) 2.879 -DE/DX = 0.0 ! ! R5 R(1,11) 2.6766 -DE/DX = 0.0 ! ! R6 R(1,13) 2.7768 -DE/DX = 0.0 ! ! R7 R(1,14) 2.6768 -DE/DX = 0.0 ! ! R8 R(1,16) 2.7768 -DE/DX = 0.0 ! ! R9 R(3,4) 1.076 -DE/DX = 0.0 ! ! R10 R(3,5) 1.0742 -DE/DX = 0.0 ! ! R11 R(3,9) 2.6768 -DE/DX = 0.0 ! ! R12 R(3,11) 2.0203 -DE/DX = 0.0 ! ! R13 R(3,12) 2.4571 -DE/DX = 0.0 ! ! R14 R(3,13) 2.3923 -DE/DX = 0.0 ! ! R15 R(4,11) 2.457 -DE/DX = 0.0 ! ! R16 R(5,9) 2.7768 -DE/DX = 0.0 ! ! R17 R(5,11) 2.3922 -DE/DX = 0.0 ! ! R18 R(6,7) 1.076 -DE/DX = 0.0 ! ! R19 R(6,8) 1.0743 -DE/DX = 0.0 ! ! R20 R(6,9) 2.6767 -DE/DX = 0.0 ! ! R21 R(6,14) 2.0204 -DE/DX = 0.0 ! ! R22 R(6,15) 2.4572 -DE/DX = 0.0 ! ! R23 R(6,16) 2.392 -DE/DX = 0.0 ! ! R24 R(7,14) 2.457 -DE/DX = 0.0 ! ! R25 R(8,9) 2.7769 -DE/DX = 0.0 ! ! R26 R(8,14) 2.3923 -DE/DX = 0.0 ! ! R27 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R28 R(9,11) 1.3893 -DE/DX = 0.0 ! ! R29 R(9,14) 1.3893 -DE/DX = 0.0 ! ! R30 R(11,12) 1.076 -DE/DX = 0.0 ! ! R31 R(11,13) 1.0743 -DE/DX = 0.0 ! ! R32 R(14,15) 1.076 -DE/DX = 0.0 ! ! R33 R(14,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1906 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1912 -DE/DX = 0.0 ! ! A3 A(2,1,9) 122.4731 -DE/DX = 0.0 ! ! A4 A(2,1,11) 109.4061 -DE/DX = 0.0 ! ! A5 A(2,1,13) 86.8065 -DE/DX = 0.0 ! ! A6 A(2,1,14) 109.4094 -DE/DX = 0.0 ! ! A7 A(2,1,16) 86.8103 -DE/DX = 0.0 ! ! A8 A(3,1,6) 120.4994 -DE/DX = 0.0 ! ! A9 A(3,1,14) 96.2245 -DE/DX = 0.0 ! ! A10 A(3,1,16) 106.9412 -DE/DX = 0.0 ! ! A11 A(6,1,11) 96.223 -DE/DX = 0.0 ! ! A12 A(6,1,13) 106.9314 -DE/DX = 0.0 ! ! A13 A(9,1,13) 44.1404 -DE/DX = 0.0 ! ! A14 A(9,1,16) 44.1427 -DE/DX = 0.0 ! ! A15 A(11,1,14) 53.5663 -DE/DX = 0.0 ! ! A16 A(11,1,16) 59.4542 -DE/DX = 0.0 ! ! A17 A(13,1,14) 59.4482 -DE/DX = 0.0 ! ! A18 A(13,1,16) 54.8037 -DE/DX = 0.0 ! ! A19 A(1,3,4) 119.009 -DE/DX = 0.0 ! ! A20 A(1,3,5) 118.8756 -DE/DX = 0.0 ! ! A21 A(1,3,12) 127.3241 -DE/DX = 0.0 ! ! A22 A(4,3,5) 113.8195 -DE/DX = 0.0 ! ! A23 A(4,3,9) 131.0679 -DE/DX = 0.0 ! ! A24 A(4,3,12) 87.0731 -DE/DX = 0.0 ! ! A25 A(4,3,13) 85.542 -DE/DX = 0.0 ! ! A26 A(5,3,12) 82.2612 -DE/DX = 0.0 ! ! A27 A(5,3,13) 122.666 -DE/DX = 0.0 ! ! A28 A(9,3,12) 48.798 -DE/DX = 0.0 ! ! A29 A(9,3,13) 49.2321 -DE/DX = 0.0 ! ! A30 A(12,3,13) 43.5897 -DE/DX = 0.0 ! ! A31 A(1,6,7) 119.0103 -DE/DX = 0.0 ! ! A32 A(1,6,8) 118.8653 -DE/DX = 0.0 ! ! A33 A(1,6,15) 127.3295 -DE/DX = 0.0 ! ! A34 A(7,6,8) 113.8216 -DE/DX = 0.0 ! ! A35 A(7,6,9) 131.066 -DE/DX = 0.0 ! ! A36 A(7,6,15) 87.0742 -DE/DX = 0.0 ! ! A37 A(7,6,16) 85.5321 -DE/DX = 0.0 ! ! A38 A(8,6,15) 82.2678 -DE/DX = 0.0 ! ! A39 A(8,6,16) 122.6762 -DE/DX = 0.0 ! ! A40 A(9,6,15) 48.7971 -DE/DX = 0.0 ! ! A41 A(9,6,16) 49.238 -DE/DX = 0.0 ! ! A42 A(15,6,16) 43.5892 -DE/DX = 0.0 ! ! A43 A(1,9,5) 44.1413 -DE/DX = 0.0 ! ! A44 A(1,9,8) 44.1395 -DE/DX = 0.0 ! ! A45 A(1,9,10) 122.4808 -DE/DX = 0.0 ! ! A46 A(3,9,6) 53.5657 -DE/DX = 0.0 ! ! A47 A(3,9,8) 59.4474 -DE/DX = 0.0 ! ! A48 A(3,9,10) 109.4121 -DE/DX = 0.0 ! ! A49 A(3,9,14) 96.2254 -DE/DX = 0.0 ! ! A50 A(5,9,6) 59.4514 -DE/DX = 0.0 ! ! A51 A(5,9,8) 54.801 -DE/DX = 0.0 ! ! A52 A(5,9,10) 86.8139 -DE/DX = 0.0 ! ! A53 A(5,9,14) 106.9371 -DE/DX = 0.0 ! ! A54 A(6,9,10) 109.4167 -DE/DX = 0.0 ! ! A55 A(6,9,11) 96.2196 -DE/DX = 0.0 ! ! A56 A(8,9,10) 86.8178 -DE/DX = 0.0 ! ! A57 A(8,9,11) 106.93 -DE/DX = 0.0 ! ! A58 A(10,9,11) 118.1914 -DE/DX = 0.0 ! ! A59 A(10,9,14) 118.193 -DE/DX = 0.0 ! ! A60 A(11,9,14) 120.4985 -DE/DX = 0.0 ! ! A61 A(1,11,4) 48.8011 -DE/DX = 0.0 ! ! A62 A(1,11,5) 49.2365 -DE/DX = 0.0 ! ! A63 A(1,11,12) 131.0784 -DE/DX = 0.0 ! ! A64 A(4,11,5) 43.5908 -DE/DX = 0.0 ! ! A65 A(4,11,9) 127.3324 -DE/DX = 0.0 ! ! A66 A(4,11,12) 87.0803 -DE/DX = 0.0 ! ! A67 A(4,11,13) 82.2707 -DE/DX = 0.0 ! ! A68 A(5,11,12) 85.547 -DE/DX = 0.0 ! ! A69 A(5,11,13) 122.6761 -DE/DX = 0.0 ! ! A70 A(9,11,12) 119.0044 -DE/DX = 0.0 ! ! A71 A(9,11,13) 118.8643 -DE/DX = 0.0 ! ! A72 A(12,11,13) 113.8223 -DE/DX = 0.0 ! ! A73 A(1,14,7) 48.8001 -DE/DX = 0.0 ! ! A74 A(1,14,8) 49.2321 -DE/DX = 0.0 ! ! A75 A(1,14,15) 131.0791 -DE/DX = 0.0 ! ! A76 A(7,14,8) 43.5913 -DE/DX = 0.0 ! ! A77 A(7,14,9) 127.3299 -DE/DX = 0.0 ! ! A78 A(7,14,15) 87.0851 -DE/DX = 0.0 ! ! A79 A(7,14,16) 82.2468 -DE/DX = 0.0 ! ! A80 A(8,14,15) 85.5498 -DE/DX = 0.0 ! ! A81 A(8,14,16) 122.6554 -DE/DX = 0.0 ! ! A82 A(9,14,15) 119.0048 -DE/DX = 0.0 ! ! A83 A(9,14,16) 118.8805 -DE/DX = 0.0 ! ! A84 A(15,14,16) 113.8158 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 18.0832 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 164.5077 -DE/DX = 0.0 ! ! D3 D(2,1,3,12) -92.3659 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) 177.7648 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) -35.8106 -DE/DX = 0.0 ! ! D6 D(6,1,3,12) 67.3158 -DE/DX = 0.0 ! ! D7 D(14,1,3,4) 134.0426 -DE/DX = 0.0 ! ! D8 D(14,1,3,5) -79.5328 -DE/DX = 0.0 ! ! D9 D(14,1,3,12) 23.5936 -DE/DX = 0.0 ! ! D10 D(16,1,3,4) 113.6651 -DE/DX = 0.0 ! ! D11 D(16,1,3,5) -99.9103 -DE/DX = 0.0 ! ! D12 D(16,1,3,12) 3.2161 -DE/DX = 0.0 ! ! D13 D(2,1,6,7) -18.0843 -DE/DX = 0.0 ! ! D14 D(2,1,6,8) -164.4968 -DE/DX = 0.0 ! ! D15 D(2,1,6,15) 92.3725 -DE/DX = 0.0 ! ! D16 D(3,1,6,7) -177.7658 -DE/DX = 0.0 ! ! D17 D(3,1,6,8) 35.8217 -DE/DX = 0.0 ! ! D18 D(3,1,6,15) -67.309 -DE/DX = 0.0 ! ! D19 D(11,1,6,7) -134.039 -DE/DX = 0.0 ! ! D20 D(11,1,6,8) 79.5484 -DE/DX = 0.0 ! ! D21 D(11,1,6,15) -23.5823 -DE/DX = 0.0 ! ! D22 D(13,1,6,7) -113.6565 -DE/DX = 0.0 ! ! D23 D(13,1,6,8) 99.931 -DE/DX = 0.0 ! ! D24 D(13,1,6,15) -3.1998 -DE/DX = 0.0 ! ! D25 D(2,1,9,5) 138.635 -DE/DX = 0.0 ! ! D26 D(2,1,9,8) -138.6401 -DE/DX = 0.0 ! ! D27 D(2,1,9,10) 179.9942 -DE/DX = 0.0 ! ! D28 D(13,1,9,5) 97.2786 -DE/DX = 0.0 ! ! D29 D(13,1,9,8) -179.9966 -DE/DX = 0.0 ! ! D30 D(13,1,9,10) 138.6378 -DE/DX = 0.0 ! ! D31 D(16,1,9,5) -179.9941 -DE/DX = 0.0 ! ! D32 D(16,1,9,8) -97.2692 -DE/DX = 0.0 ! ! D33 D(16,1,9,10) -138.6348 -DE/DX = 0.0 ! ! D34 D(2,1,11,4) 82.1802 -DE/DX = 0.0 ! ! D35 D(2,1,11,5) 141.0994 -DE/DX = 0.0 ! ! D36 D(2,1,11,12) 113.6534 -DE/DX = 0.0 ! ! D37 D(6,1,11,4) -154.9826 -DE/DX = 0.0 ! ! D38 D(6,1,11,5) -96.0635 -DE/DX = 0.0 ! ! D39 D(6,1,11,12) -123.5094 -DE/DX = 0.0 ! ! D40 D(14,1,11,4) -177.5729 -DE/DX = 0.0 ! ! D41 D(14,1,11,5) -118.6538 -DE/DX = 0.0 ! ! D42 D(14,1,11,12) -146.0998 -DE/DX = 0.0 ! ! D43 D(16,1,11,4) 156.1356 -DE/DX = 0.0 ! ! D44 D(16,1,11,5) -144.9453 -DE/DX = 0.0 ! ! D45 D(16,1,11,12) -172.3912 -DE/DX = 0.0 ! ! D46 D(2,1,14,7) -82.1785 -DE/DX = 0.0 ! ! D47 D(2,1,14,8) -141.101 -DE/DX = 0.0 ! ! D48 D(2,1,14,15) -113.6626 -DE/DX = 0.0 ! ! D49 D(3,1,14,7) 154.9832 -DE/DX = 0.0 ! ! D50 D(3,1,14,8) 96.0606 -DE/DX = 0.0 ! ! D51 D(3,1,14,15) 123.499 -DE/DX = 0.0 ! ! D52 D(11,1,14,7) 177.5812 -DE/DX = 0.0 ! ! D53 D(11,1,14,8) 118.6586 -DE/DX = 0.0 ! ! D54 D(11,1,14,15) 146.097 -DE/DX = 0.0 ! ! D55 D(13,1,14,7) -156.1235 -DE/DX = 0.0 ! ! D56 D(13,1,14,8) 144.954 -DE/DX = 0.0 ! ! D57 D(13,1,14,15) 172.3923 -DE/DX = 0.0 ! ! D58 D(4,3,9,6) -146.0985 -DE/DX = 0.0 ! ! D59 D(4,3,9,8) -172.3933 -DE/DX = 0.0 ! ! D60 D(4,3,9,10) 113.6496 -DE/DX = 0.0 ! ! D61 D(4,3,9,14) -123.5079 -DE/DX = 0.0 ! ! D62 D(12,3,9,6) -177.5707 -DE/DX = 0.0 ! ! D63 D(12,3,9,8) 156.1345 -DE/DX = 0.0 ! ! D64 D(12,3,9,10) 82.1775 -DE/DX = 0.0 ! ! D65 D(12,3,9,14) -154.98 -DE/DX = 0.0 ! ! D66 D(13,3,9,6) -118.6495 -DE/DX = 0.0 ! ! D67 D(13,3,9,8) -144.9443 -DE/DX = 0.0 ! ! D68 D(13,3,9,10) 141.0986 -DE/DX = 0.0 ! ! D69 D(13,3,9,14) -96.0589 -DE/DX = 0.0 ! ! D70 D(11,3,13,1) 116.2865 -DE/DX = 0.0 ! ! D71 D(3,5,9,11) 51.7221 -DE/DX = 0.0 ! ! D72 D(7,6,9,3) 146.1014 -DE/DX = 0.0 ! ! D73 D(7,6,9,5) 172.3933 -DE/DX = 0.0 ! ! D74 D(7,6,9,10) -113.6558 -DE/DX = 0.0 ! ! D75 D(7,6,9,11) 123.5047 -DE/DX = 0.0 ! ! D76 D(15,6,9,3) 177.5802 -DE/DX = 0.0 ! ! D77 D(15,6,9,5) -156.1279 -DE/DX = 0.0 ! ! D78 D(15,6,9,10) -82.177 -DE/DX = 0.0 ! ! D79 D(15,6,9,11) 154.9835 -DE/DX = 0.0 ! ! D80 D(16,6,9,3) 118.6623 -DE/DX = 0.0 ! ! D81 D(16,6,9,5) 144.9542 -DE/DX = 0.0 ! ! D82 D(16,6,9,10) -141.095 -DE/DX = 0.0 ! ! D83 D(16,6,9,11) 96.0655 -DE/DX = 0.0 ! ! D84 D(14,6,16,1) -116.2718 -DE/DX = 0.0 ! ! D85 D(6,8,9,14) -51.7221 -DE/DX = 0.0 ! ! D86 D(6,9,11,4) 23.5934 -DE/DX = 0.0 ! ! D87 D(6,9,11,12) 134.056 -DE/DX = 0.0 ! ! D88 D(6,9,11,13) -79.5427 -DE/DX = 0.0 ! ! D89 D(8,9,11,4) 3.2129 -DE/DX = 0.0 ! ! D90 D(8,9,11,12) 113.6755 -DE/DX = 0.0 ! ! D91 D(8,9,11,13) -99.9232 -DE/DX = 0.0 ! ! D92 D(10,9,11,4) -92.3719 -DE/DX = 0.0 ! ! D93 D(10,9,11,12) 18.0906 -DE/DX = 0.0 ! ! D94 D(10,9,11,13) 164.492 -DE/DX = 0.0 ! ! D95 D(14,9,11,4) 67.3157 -DE/DX = 0.0 ! ! D96 D(14,9,11,12) 177.7783 -DE/DX = 0.0 ! ! D97 D(14,9,11,13) -35.8204 -DE/DX = 0.0 ! ! D98 D(3,9,14,7) -23.5822 -DE/DX = 0.0 ! ! D99 D(3,9,14,15) -134.0503 -DE/DX = 0.0 ! ! D100 D(3,9,14,16) 79.532 -DE/DX = 0.0 ! ! D101 D(5,9,14,7) -3.2029 -DE/DX = 0.0 ! ! D102 D(5,9,14,15) -113.671 -DE/DX = 0.0 ! ! D103 D(5,9,14,16) 99.9113 -DE/DX = 0.0 ! ! D104 D(10,9,14,7) 92.3819 -DE/DX = 0.0 ! ! D105 D(10,9,14,15) -18.0862 -DE/DX = 0.0 ! ! D106 D(10,9,14,16) -164.5039 -DE/DX = 0.0 ! ! D107 D(11,9,14,7) -67.3054 -DE/DX = 0.0 ! ! D108 D(11,9,14,15) -177.7735 -DE/DX = 0.0 ! ! D109 D(11,9,14,16) 35.8088 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.964937 2.008716 -2.158581 2 1 0 2.604145 2.868818 -2.063159 3 6 0 0.940110 1.846912 -1.234667 4 1 0 0.624897 2.694301 -0.651288 5 1 0 0.150280 1.152147 -1.452406 6 6 0 2.427799 0.925484 -2.895117 7 1 0 3.246835 1.070338 -3.577730 8 1 0 1.726373 0.175989 -3.211840 9 6 0 2.300863 -0.353227 -0.547028 10 1 0 1.661677 -1.213359 -0.642282 11 6 0 1.838055 0.730080 0.189476 12 1 0 1.019178 0.585134 0.872262 13 1 0 2.539515 1.479569 0.506087 14 6 0 3.325639 -0.191485 -1.470991 15 1 0 3.640852 -1.038978 -2.054197 16 1 0 4.115524 0.503295 -1.253415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075857 0.000000 3 C 1.389269 2.121251 0.000000 4 H 2.130180 2.437470 1.075992 0.000000 5 H 2.127293 3.056375 1.074215 1.801469 0.000000 6 C 1.389287 2.121273 2.412331 3.378452 2.705528 7 H 2.130211 2.437521 3.378460 4.251574 3.756640 8 H 2.127242 3.056351 2.705440 3.756538 2.555888 9 C 2.879014 3.573822 2.676772 3.479534 2.776844 10 H 3.573919 4.423947 3.199505 4.042870 2.921684 11 C 2.676636 3.199291 2.020347 2.456991 2.392175 12 H 3.479520 4.042776 2.457130 2.631587 2.545696 13 H 2.776795 2.921509 2.392334 2.545752 3.106661 14 C 2.676784 3.199480 3.146691 4.036543 3.447984 15 H 3.479659 4.042984 4.036583 5.000151 4.165006 16 H 2.776804 2.921584 3.448031 4.165038 4.022905 6 7 8 9 10 6 C 0.000000 7 H 1.075994 0.000000 8 H 1.074270 1.801538 0.000000 9 C 2.676702 3.479447 2.776928 0.000000 10 H 3.199508 4.042876 2.921831 1.075853 0.000000 11 C 3.146536 4.036369 3.447962 1.389310 2.121293 12 H 4.036483 5.000031 4.165023 2.130170 2.437463 13 H 3.447851 4.164773 4.022872 2.127239 3.056340 14 C 2.020363 2.456981 2.392330 1.389256 2.121263 15 H 2.457184 2.631656 2.545881 2.130113 2.437426 16 H 2.392037 2.545309 3.106542 2.127348 3.056428 11 12 13 14 15 11 C 0.000000 12 H 1.075996 0.000000 13 H 1.074255 1.801534 0.000000 14 C 2.412330 3.378422 2.705411 0.000000 15 H 3.378418 4.251480 3.756471 1.075980 0.000000 16 H 2.705593 3.756669 2.555927 1.074234 1.801437 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 -1.412471 0.000999 0.277670 2 1 0 -1.804176 0.001255 1.279685 3 6 0 -0.977918 -1.205469 -0.256811 4 1 0 -1.302257 -2.124854 0.198484 5 1 0 -0.823719 -1.277394 -1.317465 6 6 0 -0.976105 1.206862 -0.256742 7 1 0 -1.299067 2.126719 0.198585 8 1 0 -0.822018 1.278493 -1.317488 9 6 0 1.412475 -0.001021 -0.277671 10 1 0 1.804315 -0.001368 -1.279629 11 6 0 0.976050 -1.206857 0.256814 12 1 0 1.299231 -2.126700 -0.198389 13 1 0 0.821904 -1.278387 1.317543 14 6 0 0.977922 1.205472 0.256719 15 1 0 1.302447 2.124778 -0.198576 16 1 0 0.823623 1.277539 1.317368 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907399 4.0339085 2.4717545 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10055 -1.03224 -0.95523 -0.87202 Alpha occ. eigenvalues -- -0.76460 -0.74765 -0.65470 -0.63082 -0.60683 Alpha occ. eigenvalues -- -0.57221 -0.52887 -0.50793 -0.50754 -0.50297 Alpha occ. eigenvalues -- -0.47901 -0.33713 -0.28104 Alpha virt. eigenvalues -- 0.14412 0.20680 0.28002 0.28799 0.30971 Alpha virt. eigenvalues -- 0.32783 0.33096 0.34110 0.37756 0.38022 Alpha virt. eigenvalues -- 0.38456 0.38824 0.41867 0.53027 0.53982 Alpha virt. eigenvalues -- 0.57309 0.57354 0.88002 0.88844 0.89369 Alpha virt. eigenvalues -- 0.93602 0.97945 0.98263 1.06958 1.07132 Alpha virt. eigenvalues -- 1.07491 1.09164 1.12129 1.14696 1.20026 Alpha virt. eigenvalues -- 1.26121 1.28949 1.29575 1.31545 1.33177 Alpha virt. eigenvalues -- 1.34292 1.38373 1.40630 1.41955 1.43379 Alpha virt. eigenvalues -- 1.45973 1.48856 1.61264 1.62738 1.67687 Alpha virt. eigenvalues -- 1.77719 1.95847 2.00062 2.28240 2.30816 Alpha virt. eigenvalues -- 2.75421 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303785 0.407688 0.438442 -0.044477 -0.049726 0.438458 2 H 0.407688 0.468744 -0.042380 -0.002378 0.002274 -0.042377 3 C 0.438442 -0.042380 5.373142 0.387642 0.397081 -0.112862 4 H -0.044477 -0.002378 0.387642 0.471744 -0.024074 0.003386 5 H -0.049726 0.002274 0.397081 -0.024074 0.474382 0.000555 6 C 0.438458 -0.042377 -0.112862 0.003386 0.000555 5.373213 7 H -0.044474 -0.002378 0.003386 -0.000062 -0.000042 0.387641 8 H -0.049743 0.002275 0.000554 -0.000042 0.001856 0.397082 9 C -0.052665 0.000010 -0.055807 0.001083 -0.006388 -0.055825 10 H 0.000010 0.000004 0.000217 -0.000016 0.000398 0.000216 11 C -0.055838 0.000216 0.093333 -0.010556 -0.021009 -0.018456 12 H 0.001084 -0.000016 -0.010552 -0.000292 -0.000563 0.000187 13 H -0.006389 0.000398 -0.021003 -0.000563 0.000959 0.000461 14 C -0.055811 0.000217 -0.018444 0.000187 0.000461 0.093293 15 H 0.001083 -0.000016 0.000187 0.000000 -0.000011 -0.010544 16 H -0.006390 0.000398 0.000461 -0.000011 -0.000005 -0.021019 7 8 9 10 11 12 1 C -0.044474 -0.049743 -0.052665 0.000010 -0.055838 0.001084 2 H -0.002378 0.002275 0.000010 0.000004 0.000216 -0.000016 3 C 0.003386 0.000554 -0.055807 0.000217 0.093333 -0.010552 4 H -0.000062 -0.000042 0.001083 -0.000016 -0.010556 -0.000292 5 H -0.000042 0.001856 -0.006388 0.000398 -0.021009 -0.000563 6 C 0.387641 0.397082 -0.055825 0.000216 -0.018456 0.000187 7 H 0.471747 -0.024071 0.001084 -0.000016 0.000187 0.000000 8 H -0.024071 0.474409 -0.006388 0.000398 0.000461 -0.000011 9 C 0.001084 -0.006388 5.303765 0.407690 0.438426 -0.044480 10 H -0.000016 0.000398 0.407690 0.468730 -0.042375 -0.002378 11 C 0.000187 0.000461 0.438426 -0.042375 5.373224 0.387641 12 H 0.000000 -0.000011 -0.044480 -0.002378 0.387641 0.471758 13 H -0.000011 -0.000005 -0.049743 0.002275 0.397084 -0.024072 14 C -0.010558 -0.021000 0.438463 -0.042377 -0.112861 0.003386 15 H -0.000292 -0.000563 -0.044486 -0.002378 0.003386 -0.000062 16 H -0.000564 0.000959 -0.049716 0.002274 0.000554 -0.000042 13 14 15 16 1 C -0.006389 -0.055811 0.001083 -0.006390 2 H 0.000398 0.000217 -0.000016 0.000398 3 C -0.021003 -0.018444 0.000187 0.000461 4 H -0.000563 0.000187 0.000000 -0.000011 5 H 0.000959 0.000461 -0.000011 -0.000005 6 C 0.000461 0.093293 -0.010544 -0.021019 7 H -0.000011 -0.010558 -0.000292 -0.000564 8 H -0.000005 -0.021000 -0.000563 0.000959 9 C -0.049743 0.438463 -0.044486 -0.049716 10 H 0.002275 -0.042377 -0.002378 0.002274 11 C 0.397084 -0.112861 0.003386 0.000554 12 H -0.024072 0.003386 -0.000062 -0.000042 13 H 0.474411 0.000554 -0.000042 0.001855 14 C 0.000554 5.373169 0.387644 0.397085 15 H -0.000042 0.387644 0.471760 -0.024080 16 H 0.001855 0.397085 -0.024080 0.474390 Mulliken atomic charges: 1 1 C -0.225036 2 H 0.207321 3 C -0.433397 4 H 0.218429 5 H 0.223850 6 C -0.433410 7 H 0.218423 8 H 0.223830 9 C -0.225024 10 H 0.207329 11 C -0.433419 12 H 0.218413 13 H 0.223831 14 C -0.433407 15 H 0.218415 16 H 0.223851 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017715 3 C 0.008883 6 C 0.008843 9 C -0.017694 11 C 0.008826 14 C 0.008858 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 569.8710 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= -0.0001 Z= 0.0000 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3756 YY= -35.6420 ZZ= -36.8765 XY= 0.0067 XZ= -2.0253 YZ= 0.0022 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4109 YY= 3.3227 ZZ= 2.0882 XY= 0.0067 XZ= -2.0253 YZ= 0.0022 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0034 YYY= 0.0000 ZZZ= -0.0001 XYY= 0.0006 XXY= -0.0006 XXZ= -0.0012 XZZ= -0.0003 YZZ= 0.0002 YYZ= 0.0008 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6280 YYYY= -308.2131 ZZZZ= -86.4985 XXXY= 0.0467 XXXZ= -13.2351 YYYX= 0.0149 YYYZ= 0.0125 ZZZX= -2.6543 ZZZY= 0.0033 XXYY= -111.4773 XXZZ= -73.4607 YYZZ= -68.8260 XXYZ= 0.0032 YYXZ= -4.0257 ZZXY= 0.0010 N-N= 2.317619341493D+02 E-N=-1.001864668789D+03 KE= 2.312267421523D+02 1|1|UNPC-CHWS-271|FTS|RHF|3-21G|C6H10|SP3609|09-Dec-2011|0||# opt=(cal cfc,ts,noeigen) freq hf/3-21g geom=connectivity||optimisation of chair ts guess 1||0,1|C,1.9649372832,2.0087162296,-2.1585813585|H,2.6041449 774,2.868818353,-2.0631591663|C,0.9401096399,1.8469120351,-1.234667233 8|H,0.6248968369,2.6943011658,-0.6512880772|H,0.1502804323,1.152147087 6,-1.4524062605|C,2.4277994902,0.9254840255,-2.8951165002|H,3.24683515 99,1.0703375846,-3.5777301072|H,1.7263732087,0.1759888818,-3.211840232 7|C,2.3008631521,-0.3532265394,-0.5470282899|H,1.6616765902,-1.2133586 611,-0.6422824853|C,1.8380551629,0.7300796257,0.1894755981|H,1.0191779 213,0.585133857,0.8722621553|H,2.5395153924,1.4795689114,0.5060867065| C,3.3256390002,-0.1914849363,-1.4709911724|H,3.6408516147,-1.038978495 4,-2.0541972395|H,4.1155243775,0.503295355,-1.2534151663||Version=IA32 W-G09RevB.01|State=1-A|HF=-231.6193225|RMSD=9.306e-009|RMSF=1.378e-005 |Dipole=0.0000115,-0.0000597,0.000073|Quadrupole=0.9207409,0.0260823,- 0.9468232,1.4280008,-2.1813372,2.6354526|PG=C01 [X(C6H10)]||@ POCKETA-POCKETA BARON VON RICHTOFEN SLAUGHTERED THE ALLIES WITH HARDLY A CARE. KILLED EIGHTY-ONE WITH HIS BLOOD-COLORED TRIPLANE, THEN UN-AEROBATICALLY PLUNGED FROM THE AIR. -- TONY HOFFMAN Job cpu time: 0 days 0 hours 0 minutes 50.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 09 12:05:50 2011. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; -------------------------------- optimisation of chair ts guess 1 -------------------------------- Redundant internal coordinates taken from checkpoint file: \\icfs7.cc.ic.ac.uk\sp3609\Computational Labs\module 3\chair ts guess 1 opt.chk Charge = 0 Multiplicity = 1 C,0,1.9649372832,2.0087162296,-2.1585813585 H,0,2.6041449774,2.868818353,-2.0631591663 C,0,0.9401096399,1.8469120351,-1.2346672338 H,0,0.6248968369,2.6943011658,-0.6512880772 H,0,0.1502804323,1.1521470876,-1.4524062605 C,0,2.4277994902,0.9254840255,-2.8951165002 H,0,3.2468351599,1.0703375846,-3.5777301072 H,0,1.7263732087,0.1759888818,-3.2118402327 C,0,2.3008631521,-0.3532265394,-0.5470282899 H,0,1.6616765902,-1.2133586611,-0.6422824853 C,0,1.8380551629,0.7300796257,0.1894755981 H,0,1.0191779213,0.585133857,0.8722621553 H,0,2.5395153924,1.4795689114,0.5060867065 C,0,3.3256390002,-0.1914849363,-1.4709911724 H,0,3.6408516147,-1.0389784954,-2.0541972395 H,0,4.1155243775,0.503295355,-1.2534151663 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3893 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.879 calculate D2E/DX2 analytically ! ! R5 R(1,11) 2.6766 calculate D2E/DX2 analytically ! ! R6 R(1,13) 2.7768 calculate D2E/DX2 analytically ! ! R7 R(1,14) 2.6768 calculate D2E/DX2 analytically ! ! R8 R(1,16) 2.7768 calculate D2E/DX2 analytically ! ! R9 R(3,4) 1.076 calculate D2E/DX2 analytically ! ! R10 R(3,5) 1.0742 calculate D2E/DX2 analytically ! ! R11 R(3,9) 2.6768 calculate D2E/DX2 analytically ! ! R12 R(3,11) 2.0203 calculate D2E/DX2 analytically ! ! R13 R(3,12) 2.4571 calculate D2E/DX2 analytically ! ! R14 R(3,13) 2.3923 calculate D2E/DX2 analytically ! ! R15 R(4,11) 2.457 calculate D2E/DX2 analytically ! ! R16 R(5,9) 2.7768 calculate D2E/DX2 analytically ! ! R17 R(5,11) 2.3922 calculate D2E/DX2 analytically ! ! R18 R(6,7) 1.076 calculate D2E/DX2 analytically ! ! R19 R(6,8) 1.0743 calculate D2E/DX2 analytically ! ! R20 R(6,9) 2.6767 calculate D2E/DX2 analytically ! ! R21 R(6,14) 2.0204 calculate D2E/DX2 analytically ! ! R22 R(6,15) 2.4572 calculate D2E/DX2 analytically ! ! R23 R(6,16) 2.392 calculate D2E/DX2 analytically ! ! R24 R(7,14) 2.457 calculate D2E/DX2 analytically ! ! R25 R(8,9) 2.7769 calculate D2E/DX2 analytically ! ! R26 R(8,14) 2.3923 calculate D2E/DX2 analytically ! ! R27 R(9,10) 1.0759 calculate D2E/DX2 analytically ! ! R28 R(9,11) 1.3893 calculate D2E/DX2 analytically ! ! R29 R(9,14) 1.3893 calculate D2E/DX2 analytically ! ! R30 R(11,12) 1.076 calculate D2E/DX2 analytically ! ! R31 R(11,13) 1.0743 calculate D2E/DX2 analytically ! ! R32 R(14,15) 1.076 calculate D2E/DX2 analytically ! ! R33 R(14,16) 1.0742 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.1906 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.1912 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 122.4731 calculate D2E/DX2 analytically ! ! A4 A(2,1,11) 109.4061 calculate D2E/DX2 analytically ! ! A5 A(2,1,13) 86.8065 calculate D2E/DX2 analytically ! ! A6 A(2,1,14) 109.4094 calculate D2E/DX2 analytically ! ! A7 A(2,1,16) 86.8103 calculate D2E/DX2 analytically ! ! A8 A(3,1,6) 120.4994 calculate D2E/DX2 analytically ! ! A9 A(3,1,14) 96.2245 calculate D2E/DX2 analytically ! ! A10 A(3,1,16) 106.9412 calculate D2E/DX2 analytically ! ! A11 A(6,1,11) 96.223 calculate D2E/DX2 analytically ! ! A12 A(6,1,13) 106.9314 calculate D2E/DX2 analytically ! ! A13 A(9,1,13) 44.1404 calculate D2E/DX2 analytically ! ! A14 A(9,1,16) 44.1427 calculate D2E/DX2 analytically ! ! A15 A(11,1,14) 53.5663 calculate D2E/DX2 analytically ! ! A16 A(11,1,16) 59.4542 calculate D2E/DX2 analytically ! ! A17 A(13,1,14) 59.4482 calculate D2E/DX2 analytically ! ! A18 A(13,1,16) 54.8037 calculate D2E/DX2 analytically ! ! A19 A(1,3,4) 119.009 calculate D2E/DX2 analytically ! ! A20 A(1,3,5) 118.8756 calculate D2E/DX2 analytically ! ! A21 A(1,3,12) 127.3241 calculate D2E/DX2 analytically ! ! A22 A(4,3,5) 113.8195 calculate D2E/DX2 analytically ! ! A23 A(4,3,9) 131.0679 calculate D2E/DX2 analytically ! ! A24 A(4,3,12) 87.0731 calculate D2E/DX2 analytically ! ! A25 A(4,3,13) 85.542 calculate D2E/DX2 analytically ! ! A26 A(5,3,12) 82.2612 calculate D2E/DX2 analytically ! ! A27 A(5,3,13) 122.666 calculate D2E/DX2 analytically ! ! A28 A(9,3,12) 48.798 calculate D2E/DX2 analytically ! ! A29 A(9,3,13) 49.2321 calculate D2E/DX2 analytically ! ! A30 A(12,3,13) 43.5897 calculate D2E/DX2 analytically ! ! A31 A(1,6,7) 119.0103 calculate D2E/DX2 analytically ! ! A32 A(1,6,8) 118.8653 calculate D2E/DX2 analytically ! ! A33 A(1,6,15) 127.3295 calculate D2E/DX2 analytically ! ! A34 A(7,6,8) 113.8216 calculate D2E/DX2 analytically ! ! A35 A(7,6,9) 131.066 calculate D2E/DX2 analytically ! ! A36 A(7,6,15) 87.0742 calculate D2E/DX2 analytically ! ! A37 A(7,6,16) 85.5321 calculate D2E/DX2 analytically ! ! A38 A(8,6,15) 82.2678 calculate D2E/DX2 analytically ! ! A39 A(8,6,16) 122.6762 calculate D2E/DX2 analytically ! ! A40 A(9,6,15) 48.7971 calculate D2E/DX2 analytically ! ! A41 A(9,6,16) 49.238 calculate D2E/DX2 analytically ! ! A42 A(15,6,16) 43.5892 calculate D2E/DX2 analytically ! ! A43 A(1,9,5) 44.1413 calculate D2E/DX2 analytically ! ! A44 A(1,9,8) 44.1395 calculate D2E/DX2 analytically ! ! A45 A(1,9,10) 122.4808 calculate D2E/DX2 analytically ! ! A46 A(3,9,6) 53.5657 calculate D2E/DX2 analytically ! ! A47 A(3,9,8) 59.4474 calculate D2E/DX2 analytically ! ! A48 A(3,9,10) 109.4121 calculate D2E/DX2 analytically ! ! A49 A(3,9,14) 96.2254 calculate D2E/DX2 analytically ! ! A50 A(5,9,6) 59.4514 calculate D2E/DX2 analytically ! ! A51 A(5,9,8) 54.801 calculate D2E/DX2 analytically ! ! A52 A(5,9,10) 86.8139 calculate D2E/DX2 analytically ! ! A53 A(5,9,14) 106.9371 calculate D2E/DX2 analytically ! ! A54 A(6,9,10) 109.4167 calculate D2E/DX2 analytically ! ! A55 A(6,9,11) 96.2196 calculate D2E/DX2 analytically ! ! A56 A(8,9,10) 86.8178 calculate D2E/DX2 analytically ! ! A57 A(8,9,11) 106.93 calculate D2E/DX2 analytically ! ! A58 A(10,9,11) 118.1914 calculate D2E/DX2 analytically ! ! A59 A(10,9,14) 118.193 calculate D2E/DX2 analytically ! ! A60 A(11,9,14) 120.4985 calculate D2E/DX2 analytically ! ! A61 A(1,11,4) 48.8011 calculate D2E/DX2 analytically ! ! A62 A(1,11,5) 49.2365 calculate D2E/DX2 analytically ! ! A63 A(1,11,12) 131.0784 calculate D2E/DX2 analytically ! ! A64 A(4,11,5) 43.5908 calculate D2E/DX2 analytically ! ! A65 A(4,11,9) 127.3324 calculate D2E/DX2 analytically ! ! A66 A(4,11,12) 87.0803 calculate D2E/DX2 analytically ! ! A67 A(4,11,13) 82.2707 calculate D2E/DX2 analytically ! ! A68 A(5,11,12) 85.547 calculate D2E/DX2 analytically ! ! A69 A(5,11,13) 122.6761 calculate D2E/DX2 analytically ! ! A70 A(9,11,12) 119.0044 calculate D2E/DX2 analytically ! ! A71 A(9,11,13) 118.8643 calculate D2E/DX2 analytically ! ! A72 A(12,11,13) 113.8223 calculate D2E/DX2 analytically ! ! A73 A(1,14,7) 48.8001 calculate D2E/DX2 analytically ! ! A74 A(1,14,8) 49.2321 calculate D2E/DX2 analytically ! ! A75 A(1,14,15) 131.0791 calculate D2E/DX2 analytically ! ! A76 A(7,14,8) 43.5913 calculate D2E/DX2 analytically ! ! A77 A(7,14,9) 127.3299 calculate D2E/DX2 analytically ! ! A78 A(7,14,15) 87.0851 calculate D2E/DX2 analytically ! ! A79 A(7,14,16) 82.2468 calculate D2E/DX2 analytically ! ! A80 A(8,14,15) 85.5498 calculate D2E/DX2 analytically ! ! A81 A(8,14,16) 122.6554 calculate D2E/DX2 analytically ! ! A82 A(9,14,15) 119.0048 calculate D2E/DX2 analytically ! ! A83 A(9,14,16) 118.8805 calculate D2E/DX2 analytically ! ! A84 A(15,14,16) 113.8158 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 18.0832 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 164.5077 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,12) -92.3659 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) 177.7648 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) -35.8106 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,12) 67.3158 calculate D2E/DX2 analytically ! ! D7 D(14,1,3,4) 134.0426 calculate D2E/DX2 analytically ! ! D8 D(14,1,3,5) -79.5328 calculate D2E/DX2 analytically ! ! D9 D(14,1,3,12) 23.5936 calculate D2E/DX2 analytically ! ! D10 D(16,1,3,4) 113.6651 calculate D2E/DX2 analytically ! ! D11 D(16,1,3,5) -99.9103 calculate D2E/DX2 analytically ! ! D12 D(16,1,3,12) 3.2161 calculate D2E/DX2 analytically ! ! D13 D(2,1,6,7) -18.0843 calculate D2E/DX2 analytically ! ! D14 D(2,1,6,8) -164.4968 calculate D2E/DX2 analytically ! ! D15 D(2,1,6,15) 92.3725 calculate D2E/DX2 analytically ! ! D16 D(3,1,6,7) -177.7658 calculate D2E/DX2 analytically ! ! D17 D(3,1,6,8) 35.8217 calculate D2E/DX2 analytically ! ! D18 D(3,1,6,15) -67.309 calculate D2E/DX2 analytically ! ! D19 D(11,1,6,7) -134.039 calculate D2E/DX2 analytically ! ! D20 D(11,1,6,8) 79.5484 calculate D2E/DX2 analytically ! ! D21 D(11,1,6,15) -23.5823 calculate D2E/DX2 analytically ! ! D22 D(13,1,6,7) -113.6565 calculate D2E/DX2 analytically ! ! D23 D(13,1,6,8) 99.931 calculate D2E/DX2 analytically ! ! D24 D(13,1,6,15) -3.1998 calculate D2E/DX2 analytically ! ! D25 D(2,1,9,5) 138.635 calculate D2E/DX2 analytically ! ! D26 D(2,1,9,8) -138.6401 calculate D2E/DX2 analytically ! ! D27 D(2,1,9,10) 179.9942 calculate D2E/DX2 analytically ! ! D28 D(13,1,9,5) 97.2786 calculate D2E/DX2 analytically ! ! D29 D(13,1,9,8) -179.9966 calculate D2E/DX2 analytically ! ! D30 D(13,1,9,10) 138.6378 calculate D2E/DX2 analytically ! ! D31 D(16,1,9,5) -179.9941 calculate D2E/DX2 analytically ! ! D32 D(16,1,9,8) -97.2692 calculate D2E/DX2 analytically ! ! D33 D(16,1,9,10) -138.6348 calculate D2E/DX2 analytically ! ! D34 D(2,1,11,4) 82.1802 calculate D2E/DX2 analytically ! ! D35 D(2,1,11,5) 141.0994 calculate D2E/DX2 analytically ! ! D36 D(2,1,11,12) 113.6534 calculate D2E/DX2 analytically ! ! D37 D(6,1,11,4) -154.9826 calculate D2E/DX2 analytically ! ! D38 D(6,1,11,5) -96.0635 calculate D2E/DX2 analytically ! ! D39 D(6,1,11,12) -123.5094 calculate D2E/DX2 analytically ! ! D40 D(14,1,11,4) -177.5729 calculate D2E/DX2 analytically ! ! D41 D(14,1,11,5) -118.6538 calculate D2E/DX2 analytically ! ! D42 D(14,1,11,12) -146.0998 calculate D2E/DX2 analytically ! ! D43 D(16,1,11,4) 156.1356 calculate D2E/DX2 analytically ! ! D44 D(16,1,11,5) -144.9453 calculate D2E/DX2 analytically ! ! D45 D(16,1,11,12) -172.3912 calculate D2E/DX2 analytically ! ! D46 D(2,1,14,7) -82.1785 calculate D2E/DX2 analytically ! ! D47 D(2,1,14,8) -141.101 calculate D2E/DX2 analytically ! ! D48 D(2,1,14,15) -113.6626 calculate D2E/DX2 analytically ! ! D49 D(3,1,14,7) 154.9832 calculate D2E/DX2 analytically ! ! D50 D(3,1,14,8) 96.0606 calculate D2E/DX2 analytically ! ! D51 D(3,1,14,15) 123.499 calculate D2E/DX2 analytically ! ! D52 D(11,1,14,7) 177.5812 calculate D2E/DX2 analytically ! ! D53 D(11,1,14,8) 118.6586 calculate D2E/DX2 analytically ! ! D54 D(11,1,14,15) 146.097 calculate D2E/DX2 analytically ! ! D55 D(13,1,14,7) -156.1235 calculate D2E/DX2 analytically ! ! D56 D(13,1,14,8) 144.954 calculate D2E/DX2 analytically ! ! D57 D(13,1,14,15) 172.3923 calculate D2E/DX2 analytically ! ! D58 D(4,3,9,6) -146.0985 calculate D2E/DX2 analytically ! ! D59 D(4,3,9,8) -172.3933 calculate D2E/DX2 analytically ! ! D60 D(4,3,9,10) 113.6496 calculate D2E/DX2 analytically ! ! D61 D(4,3,9,14) -123.5079 calculate D2E/DX2 analytically ! ! D62 D(12,3,9,6) -177.5707 calculate D2E/DX2 analytically ! ! D63 D(12,3,9,8) 156.1345 calculate D2E/DX2 analytically ! ! D64 D(12,3,9,10) 82.1775 calculate D2E/DX2 analytically ! ! D65 D(12,3,9,14) -154.98 calculate D2E/DX2 analytically ! ! D66 D(13,3,9,6) -118.6495 calculate D2E/DX2 analytically ! ! D67 D(13,3,9,8) -144.9443 calculate D2E/DX2 analytically ! ! D68 D(13,3,9,10) 141.0986 calculate D2E/DX2 analytically ! ! D69 D(13,3,9,14) -96.0589 calculate D2E/DX2 analytically ! ! D70 D(11,3,13,1) 116.2865 calculate D2E/DX2 analytically ! ! D71 D(3,5,9,11) 51.7221 calculate D2E/DX2 analytically ! ! D72 D(7,6,9,3) 146.1014 calculate D2E/DX2 analytically ! ! D73 D(7,6,9,5) 172.3933 calculate D2E/DX2 analytically ! ! D74 D(7,6,9,10) -113.6558 calculate D2E/DX2 analytically ! ! D75 D(7,6,9,11) 123.5047 calculate D2E/DX2 analytically ! ! D76 D(15,6,9,3) 177.5802 calculate D2E/DX2 analytically ! ! D77 D(15,6,9,5) -156.1279 calculate D2E/DX2 analytically ! ! D78 D(15,6,9,10) -82.177 calculate D2E/DX2 analytically ! ! D79 D(15,6,9,11) 154.9835 calculate D2E/DX2 analytically ! ! D80 D(16,6,9,3) 118.6623 calculate D2E/DX2 analytically ! ! D81 D(16,6,9,5) 144.9542 calculate D2E/DX2 analytically ! ! D82 D(16,6,9,10) -141.095 calculate D2E/DX2 analytically ! ! D83 D(16,6,9,11) 96.0655 calculate D2E/DX2 analytically ! ! D84 D(14,6,16,1) -116.2718 calculate D2E/DX2 analytically ! ! D85 D(6,8,9,14) -51.7221 calculate D2E/DX2 analytically ! ! D86 D(6,9,11,4) 23.5934 calculate D2E/DX2 analytically ! ! D87 D(6,9,11,12) 134.056 calculate D2E/DX2 analytically ! ! D88 D(6,9,11,13) -79.5427 calculate D2E/DX2 analytically ! ! D89 D(8,9,11,4) 3.2129 calculate D2E/DX2 analytically ! ! D90 D(8,9,11,12) 113.6755 calculate D2E/DX2 analytically ! ! D91 D(8,9,11,13) -99.9232 calculate D2E/DX2 analytically ! ! D92 D(10,9,11,4) -92.3719 calculate D2E/DX2 analytically ! ! D93 D(10,9,11,12) 18.0906 calculate D2E/DX2 analytically ! ! D94 D(10,9,11,13) 164.492 calculate D2E/DX2 analytically ! ! D95 D(14,9,11,4) 67.3157 calculate D2E/DX2 analytically ! ! D96 D(14,9,11,12) 177.7783 calculate D2E/DX2 analytically ! ! D97 D(14,9,11,13) -35.8204 calculate D2E/DX2 analytically ! ! D98 D(3,9,14,7) -23.5822 calculate D2E/DX2 analytically ! ! D99 D(3,9,14,15) -134.0503 calculate D2E/DX2 analytically ! ! D100 D(3,9,14,16) 79.532 calculate D2E/DX2 analytically ! ! D101 D(5,9,14,7) -3.2029 calculate D2E/DX2 analytically ! ! D102 D(5,9,14,15) -113.671 calculate D2E/DX2 analytically ! ! D103 D(5,9,14,16) 99.9113 calculate D2E/DX2 analytically ! ! D104 D(10,9,14,7) 92.3819 calculate D2E/DX2 analytically ! ! D105 D(10,9,14,15) -18.0862 calculate D2E/DX2 analytically ! ! D106 D(10,9,14,16) -164.5039 calculate D2E/DX2 analytically ! ! D107 D(11,9,14,7) -67.3054 calculate D2E/DX2 analytically ! ! D108 D(11,9,14,15) -177.7735 calculate D2E/DX2 analytically ! ! D109 D(11,9,14,16) 35.8088 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 1.964937 2.008716 -2.158581 2 1 0 2.604145 2.868818 -2.063159 3 6 0 0.940110 1.846912 -1.234667 4 1 0 0.624897 2.694301 -0.651288 5 1 0 0.150280 1.152147 -1.452406 6 6 0 2.427799 0.925484 -2.895117 7 1 0 3.246835 1.070338 -3.577730 8 1 0 1.726373 0.175989 -3.211840 9 6 0 2.300863 -0.353227 -0.547028 10 1 0 1.661677 -1.213359 -0.642282 11 6 0 1.838055 0.730080 0.189476 12 1 0 1.019178 0.585134 0.872262 13 1 0 2.539515 1.479569 0.506087 14 6 0 3.325639 -0.191485 -1.470991 15 1 0 3.640852 -1.038978 -2.054197 16 1 0 4.115524 0.503295 -1.253415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075857 0.000000 3 C 1.389269 2.121251 0.000000 4 H 2.130180 2.437470 1.075992 0.000000 5 H 2.127293 3.056375 1.074215 1.801469 0.000000 6 C 1.389287 2.121273 2.412331 3.378452 2.705528 7 H 2.130211 2.437521 3.378460 4.251574 3.756640 8 H 2.127242 3.056351 2.705440 3.756538 2.555888 9 C 2.879014 3.573822 2.676772 3.479534 2.776844 10 H 3.573919 4.423947 3.199505 4.042870 2.921684 11 C 2.676636 3.199291 2.020347 2.456991 2.392175 12 H 3.479520 4.042776 2.457130 2.631587 2.545696 13 H 2.776795 2.921509 2.392334 2.545752 3.106661 14 C 2.676784 3.199480 3.146691 4.036543 3.447984 15 H 3.479659 4.042984 4.036583 5.000151 4.165006 16 H 2.776804 2.921584 3.448031 4.165038 4.022905 6 7 8 9 10 6 C 0.000000 7 H 1.075994 0.000000 8 H 1.074270 1.801538 0.000000 9 C 2.676702 3.479447 2.776928 0.000000 10 H 3.199508 4.042876 2.921831 1.075853 0.000000 11 C 3.146536 4.036369 3.447962 1.389310 2.121293 12 H 4.036483 5.000031 4.165023 2.130170 2.437463 13 H 3.447851 4.164773 4.022872 2.127239 3.056340 14 C 2.020363 2.456981 2.392330 1.389256 2.121263 15 H 2.457184 2.631656 2.545881 2.130113 2.437426 16 H 2.392037 2.545309 3.106542 2.127348 3.056428 11 12 13 14 15 11 C 0.000000 12 H 1.075996 0.000000 13 H 1.074255 1.801534 0.000000 14 C 2.412330 3.378422 2.705411 0.000000 15 H 3.378418 4.251480 3.756471 1.075980 0.000000 16 H 2.705593 3.756669 2.555927 1.074234 1.801437 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 -1.412471 0.000999 0.277670 2 1 0 -1.804176 0.001255 1.279685 3 6 0 -0.977918 -1.205469 -0.256811 4 1 0 -1.302257 -2.124854 0.198484 5 1 0 -0.823719 -1.277394 -1.317465 6 6 0 -0.976105 1.206862 -0.256742 7 1 0 -1.299067 2.126719 0.198585 8 1 0 -0.822018 1.278493 -1.317488 9 6 0 1.412475 -0.001021 -0.277671 10 1 0 1.804315 -0.001368 -1.279629 11 6 0 0.976050 -1.206857 0.256814 12 1 0 1.299231 -2.126700 -0.198389 13 1 0 0.821904 -1.278387 1.317543 14 6 0 0.977922 1.205472 0.256719 15 1 0 1.302447 2.124778 -0.198576 16 1 0 0.823623 1.277539 1.317368 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907399 4.0339085 2.4717545 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7619341493 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the checkpoint file: \\icfs7.cc.ic.ac.uk\sp3609\Computational Labs\module 3\chair ts guess 1 opt.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) 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=4687201. SCF Done: E(RHF) = -231.619322459 A.U. after 1 cycles Convg = 0.1821D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4652204. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.78D+01 3.36D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.72D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 6.50D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 7.11D-05 3.26D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-06 8.60D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.65D-08 6.66D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.10D-10 5.48D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 8.45D-12 7.49D-07. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 1.18D-12 2.99D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 4.63D-14 7.71D-08. Inverted reduced A of dimension 30 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.97D-02 1.25D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.90D-03 2.17D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.84D-05 1.79D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.86D-07 1.35D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-09 9.37D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.59D-12 4.90D-07. 33 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.95D-14 2.75D-08. Inverted reduced A of dimension 303 with in-core refinement. Isotropic polarizability for W= 0.000000 61.62 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10055 -1.03224 -0.95523 -0.87202 Alpha occ. eigenvalues -- -0.76460 -0.74765 -0.65470 -0.63082 -0.60683 Alpha occ. eigenvalues -- -0.57221 -0.52887 -0.50793 -0.50754 -0.50297 Alpha occ. eigenvalues -- -0.47901 -0.33713 -0.28104 Alpha virt. eigenvalues -- 0.14412 0.20680 0.28002 0.28799 0.30971 Alpha virt. eigenvalues -- 0.32783 0.33096 0.34110 0.37756 0.38022 Alpha virt. eigenvalues -- 0.38456 0.38824 0.41867 0.53027 0.53982 Alpha virt. eigenvalues -- 0.57309 0.57354 0.88002 0.88844 0.89369 Alpha virt. eigenvalues -- 0.93602 0.97945 0.98263 1.06958 1.07132 Alpha virt. eigenvalues -- 1.07491 1.09164 1.12129 1.14696 1.20026 Alpha virt. eigenvalues -- 1.26121 1.28949 1.29575 1.31545 1.33177 Alpha virt. eigenvalues -- 1.34292 1.38373 1.40630 1.41955 1.43379 Alpha virt. eigenvalues -- 1.45973 1.48856 1.61264 1.62738 1.67687 Alpha virt. eigenvalues -- 1.77719 1.95847 2.00062 2.28240 2.30816 Alpha virt. eigenvalues -- 2.75421 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303785 0.407688 0.438442 -0.044477 -0.049726 0.438458 2 H 0.407688 0.468744 -0.042380 -0.002378 0.002274 -0.042377 3 C 0.438442 -0.042380 5.373142 0.387642 0.397081 -0.112862 4 H -0.044477 -0.002378 0.387642 0.471744 -0.024074 0.003386 5 H -0.049726 0.002274 0.397081 -0.024074 0.474382 0.000555 6 C 0.438458 -0.042377 -0.112862 0.003386 0.000555 5.373213 7 H -0.044474 -0.002378 0.003386 -0.000062 -0.000042 0.387641 8 H -0.049743 0.002275 0.000554 -0.000042 0.001856 0.397082 9 C -0.052665 0.000010 -0.055807 0.001083 -0.006388 -0.055825 10 H 0.000010 0.000004 0.000217 -0.000016 0.000398 0.000216 11 C -0.055838 0.000216 0.093333 -0.010556 -0.021009 -0.018456 12 H 0.001084 -0.000016 -0.010552 -0.000292 -0.000563 0.000187 13 H -0.006389 0.000398 -0.021003 -0.000563 0.000959 0.000461 14 C -0.055811 0.000217 -0.018444 0.000187 0.000461 0.093293 15 H 0.001083 -0.000016 0.000187 0.000000 -0.000011 -0.010544 16 H -0.006390 0.000398 0.000461 -0.000011 -0.000005 -0.021019 7 8 9 10 11 12 1 C -0.044474 -0.049743 -0.052665 0.000010 -0.055838 0.001084 2 H -0.002378 0.002275 0.000010 0.000004 0.000216 -0.000016 3 C 0.003386 0.000554 -0.055807 0.000217 0.093333 -0.010552 4 H -0.000062 -0.000042 0.001083 -0.000016 -0.010556 -0.000292 5 H -0.000042 0.001856 -0.006388 0.000398 -0.021009 -0.000563 6 C 0.387641 0.397082 -0.055825 0.000216 -0.018456 0.000187 7 H 0.471748 -0.024071 0.001084 -0.000016 0.000187 0.000000 8 H -0.024071 0.474409 -0.006388 0.000398 0.000461 -0.000011 9 C 0.001084 -0.006388 5.303765 0.407690 0.438426 -0.044480 10 H -0.000016 0.000398 0.407690 0.468730 -0.042375 -0.002378 11 C 0.000187 0.000461 0.438426 -0.042375 5.373224 0.387641 12 H 0.000000 -0.000011 -0.044480 -0.002378 0.387641 0.471758 13 H -0.000011 -0.000005 -0.049743 0.002275 0.397084 -0.024072 14 C -0.010558 -0.021000 0.438463 -0.042377 -0.112861 0.003386 15 H -0.000292 -0.000563 -0.044486 -0.002378 0.003386 -0.000062 16 H -0.000564 0.000959 -0.049716 0.002274 0.000554 -0.000042 13 14 15 16 1 C -0.006389 -0.055811 0.001083 -0.006390 2 H 0.000398 0.000217 -0.000016 0.000398 3 C -0.021003 -0.018444 0.000187 0.000461 4 H -0.000563 0.000187 0.000000 -0.000011 5 H 0.000959 0.000461 -0.000011 -0.000005 6 C 0.000461 0.093293 -0.010544 -0.021019 7 H -0.000011 -0.010558 -0.000292 -0.000564 8 H -0.000005 -0.021000 -0.000563 0.000959 9 C -0.049743 0.438463 -0.044486 -0.049716 10 H 0.002275 -0.042377 -0.002378 0.002274 11 C 0.397084 -0.112861 0.003386 0.000554 12 H -0.024072 0.003386 -0.000062 -0.000042 13 H 0.474411 0.000554 -0.000042 0.001855 14 C 0.000554 5.373169 0.387644 0.397085 15 H -0.000042 0.387644 0.471760 -0.024080 16 H 0.001855 0.397085 -0.024080 0.474390 Mulliken atomic charges: 1 1 C -0.225036 2 H 0.207321 3 C -0.433397 4 H 0.218429 5 H 0.223850 6 C -0.433410 7 H 0.218423 8 H 0.223830 9 C -0.225024 10 H 0.207329 11 C -0.433419 12 H 0.218413 13 H 0.223831 14 C -0.433407 15 H 0.218415 16 H 0.223851 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017715 3 C 0.008883 6 C 0.008843 9 C -0.017694 11 C 0.008826 14 C 0.008858 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.212525 2 H 0.027453 3 C 0.084256 4 H 0.018039 5 H -0.009713 6 C 0.084210 7 H 0.018038 8 H -0.009733 9 C -0.212485 10 H 0.027456 11 C 0.084184 12 H 0.018028 13 H -0.009740 14 C 0.084213 15 H 0.018031 16 H -0.009714 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.185072 2 H 0.000000 3 C 0.092582 4 H 0.000000 5 H 0.000000 6 C 0.092515 7 H 0.000000 8 H 0.000000 9 C -0.185028 10 H 0.000000 11 C 0.092473 12 H 0.000000 13 H 0.000000 14 C 0.092530 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.8710 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= -0.0001 Z= 0.0000 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3756 YY= -35.6420 ZZ= -36.8765 XY= 0.0067 XZ= -2.0253 YZ= 0.0022 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4109 YY= 3.3227 ZZ= 2.0882 XY= 0.0067 XZ= -2.0253 YZ= 0.0022 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0034 YYY= 0.0000 ZZZ= -0.0001 XYY= 0.0006 XXY= -0.0006 XXZ= -0.0012 XZZ= -0.0003 YZZ= 0.0002 YYZ= 0.0008 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6280 YYYY= -308.2131 ZZZZ= -86.4985 XXXY= 0.0467 XXXZ= -13.2351 YYYX= 0.0149 YYYZ= 0.0125 ZZZX= -2.6543 ZZZY= 0.0033 XXYY= -111.4773 XXZZ= -73.4607 YYZZ= -68.8260 XXYZ= 0.0032 YYXZ= -4.0257 ZZXY= 0.0010 N-N= 2.317619341493D+02 E-N=-1.001864668678D+03 KE= 2.312267421151D+02 Exact polarizability: 64.161 0.006 70.937 -5.804 0.005 49.764 Approx polarizability: 63.871 0.006 69.187 -7.400 0.007 45.878 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 --- -817.9348 -1.6841 0.0005 0.0006 0.0007 0.4536 Low frequencies --- 2.7725 209.5642 396.0449 ****** 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 -- -817.9348 209.5642 396.0449 Red. masses -- 9.8862 2.2189 6.7656 Frc consts -- 3.8969 0.0574 0.6252 IR Inten -- 5.8665 1.5758 0.0000 Raman Activ -- 0.0000 0.0000 16.9025 Depolar (P) -- 0.2710 0.6175 0.3844 Depolar (U) -- 0.4264 0.7635 0.5553 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.13 0.00 0.00 0.06 0.00 0.20 0.00 0.01 2 1 0.00 0.05 0.00 0.00 0.21 0.00 0.26 0.00 0.04 3 6 0.43 -0.07 0.06 -0.04 -0.03 0.15 0.33 0.00 0.04 4 1 0.00 0.02 -0.04 -0.02 0.05 0.33 0.25 0.01 0.02 5 1 -0.20 -0.05 -0.05 -0.16 -0.20 0.15 0.16 -0.02 0.01 6 6 -0.43 -0.07 -0.06 0.04 -0.03 -0.15 0.33 0.00 0.04 7 1 0.00 0.02 0.04 0.02 0.05 -0.33 0.25 -0.01 0.02 8 1 0.20 -0.05 0.05 0.16 -0.20 -0.15 0.16 0.02 0.01 9 6 0.00 0.13 0.00 0.00 0.06 0.00 -0.20 0.00 -0.01 10 1 0.00 0.05 0.00 0.00 0.21 0.00 -0.26 0.00 -0.04 11 6 -0.43 -0.07 -0.06 0.04 -0.03 -0.15 -0.33 0.00 -0.04 12 1 0.00 0.02 0.04 0.02 0.05 -0.33 -0.25 0.01 -0.02 13 1 0.20 -0.05 0.05 0.16 -0.20 -0.15 -0.16 -0.02 -0.01 14 6 0.43 -0.07 0.06 -0.04 -0.03 0.15 -0.33 0.00 -0.04 15 1 0.00 0.02 -0.04 -0.02 0.05 0.33 -0.25 -0.01 -0.02 16 1 -0.20 -0.05 -0.05 -0.16 -0.20 0.15 -0.16 0.02 -0.01 4 5 6 A A A Frequencies -- 419.2242 422.0509 497.0942 Red. masses -- 4.3763 1.9980 1.8038 Frc consts -- 0.4532 0.2097 0.2626 IR Inten -- 0.0000 6.3577 0.0000 Raman Activ -- 17.2145 0.0000 3.8788 Depolar (P) -- 0.7500 0.4827 0.5422 Depolar (U) -- 0.8571 0.6511 0.7032 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.12 0.00 0.09 0.00 0.14 0.00 0.00 0.11 2 1 0.00 0.11 0.00 0.37 0.00 0.25 0.10 0.00 0.15 3 6 0.20 0.17 0.04 -0.05 0.05 -0.06 0.00 0.09 -0.06 4 1 0.16 0.14 -0.05 0.02 -0.02 -0.16 0.05 -0.04 -0.28 5 1 0.26 0.23 0.04 -0.18 0.24 -0.09 0.02 0.36 -0.08 6 6 -0.20 0.17 -0.04 -0.05 -0.05 -0.06 0.00 -0.09 -0.06 7 1 -0.16 0.14 0.05 0.02 0.02 -0.16 0.05 0.04 -0.28 8 1 -0.26 0.23 -0.04 -0.18 -0.24 -0.09 0.02 -0.36 -0.08 9 6 0.00 -0.12 0.00 0.09 0.00 0.14 0.00 0.00 -0.11 10 1 0.00 -0.11 0.00 0.37 0.00 0.25 -0.10 0.00 -0.15 11 6 0.20 -0.17 0.04 -0.05 -0.05 -0.06 0.00 0.09 0.06 12 1 0.16 -0.14 -0.05 0.02 0.02 -0.16 -0.05 -0.04 0.28 13 1 0.26 -0.23 0.04 -0.18 -0.24 -0.09 -0.02 0.36 0.08 14 6 -0.20 -0.17 -0.04 -0.05 0.05 -0.06 0.00 -0.09 0.06 15 1 -0.16 -0.14 0.05 0.02 -0.02 -0.16 -0.05 0.04 0.28 16 1 -0.26 -0.23 -0.04 -0.18 0.24 -0.09 -0.02 -0.36 0.08 7 8 9 A A A Frequencies -- 528.1114 574.8365 876.2015 Red. masses -- 1.5775 2.6374 1.6018 Frc consts -- 0.2592 0.5135 0.7245 IR Inten -- 1.2926 0.0000 171.0123 Raman Activ -- 0.0000 36.2234 0.0504 Depolar (P) -- 0.7423 0.7495 0.7223 Depolar (U) -- 0.8521 0.8568 0.8388 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 -0.05 0.22 0.00 -0.02 0.14 0.00 0.01 2 1 0.36 0.00 0.06 0.58 0.00 0.13 -0.30 0.00 -0.16 3 6 -0.05 -0.07 0.00 -0.06 -0.05 -0.09 -0.04 -0.02 0.01 4 1 0.00 0.03 0.24 -0.06 0.01 0.02 -0.34 0.03 -0.10 5 1 -0.19 -0.27 -0.01 -0.11 -0.11 -0.09 0.13 0.03 0.03 6 6 -0.05 0.07 0.00 -0.06 0.05 -0.09 -0.04 0.02 0.01 7 1 0.00 -0.03 0.24 -0.06 -0.01 0.02 -0.34 -0.03 -0.10 8 1 -0.19 0.27 -0.01 -0.11 0.11 -0.09 0.13 -0.03 0.03 9 6 0.10 0.00 -0.05 -0.22 0.00 0.02 0.16 0.00 0.02 10 1 0.36 0.00 0.06 -0.58 0.00 -0.13 -0.36 0.00 -0.19 11 6 -0.05 0.07 0.00 0.06 -0.05 0.09 -0.04 0.03 0.01 12 1 0.00 -0.03 0.24 0.06 0.01 -0.02 -0.38 -0.03 -0.13 13 1 -0.19 0.27 -0.01 0.11 -0.11 0.09 0.15 -0.04 0.03 14 6 -0.05 -0.07 0.00 0.06 0.05 0.09 -0.04 -0.03 0.01 15 1 0.00 0.03 0.24 0.06 -0.01 -0.02 -0.38 0.03 -0.13 16 1 -0.19 -0.27 -0.01 0.11 0.11 0.09 0.15 0.04 0.03 10 11 12 A A A Frequencies -- 876.6792 905.2572 909.6681 Red. masses -- 1.3922 1.1816 1.1448 Frc consts -- 0.6304 0.5705 0.5581 IR Inten -- 0.8890 30.2158 0.0010 Raman Activ -- 9.7008 0.0000 0.7409 Depolar (P) -- 0.7221 0.7485 0.7500 Depolar (U) -- 0.8387 0.8562 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.00 -0.05 0.00 0.06 0.00 0.00 0.02 0.00 2 1 0.44 0.00 0.17 0.00 0.11 0.00 0.00 -0.06 0.00 3 6 0.01 0.04 -0.02 -0.02 -0.04 -0.01 0.02 0.03 -0.04 4 1 0.33 0.02 0.16 -0.42 0.02 -0.17 0.21 0.11 0.26 5 1 -0.15 -0.06 -0.04 -0.18 0.03 -0.05 -0.29 -0.20 -0.07 6 6 0.01 -0.04 -0.02 0.02 -0.04 0.01 -0.02 0.03 0.04 7 1 0.33 -0.02 0.16 0.42 0.02 0.17 -0.21 0.11 -0.26 8 1 -0.14 0.06 -0.04 0.18 0.03 0.05 0.29 -0.20 0.07 9 6 0.10 0.00 0.05 0.00 0.06 0.00 0.00 -0.02 0.00 10 1 -0.39 0.00 -0.15 0.00 0.11 0.00 0.00 0.06 0.00 11 6 0.00 0.03 0.02 0.02 -0.04 0.01 0.02 -0.03 -0.04 12 1 -0.28 0.02 -0.15 0.42 0.02 0.17 0.20 -0.11 0.25 13 1 0.13 -0.05 0.03 0.18 0.03 0.05 -0.29 0.20 -0.07 14 6 0.00 -0.03 0.02 -0.02 -0.04 -0.01 -0.02 -0.03 0.04 15 1 -0.28 -0.02 -0.15 -0.42 0.02 -0.17 -0.20 -0.11 -0.25 16 1 0.13 0.05 0.03 -0.18 0.03 -0.05 0.29 0.19 0.07 13 14 15 A A A Frequencies -- 1019.1784 1087.1397 1097.1227 Red. masses -- 1.2973 1.9470 1.2733 Frc consts -- 0.7939 1.3558 0.9030 IR Inten -- 3.4756 0.0000 38.3800 Raman Activ -- 0.0000 36.4543 0.0000 Depolar (P) -- 0.2311 0.1282 0.0889 Depolar (U) -- 0.3755 0.2272 0.1632 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.10 0.00 0.00 -0.04 0.00 -0.03 2 1 0.00 -0.20 0.00 -0.33 0.00 -0.18 0.42 0.00 0.16 3 6 0.00 0.01 -0.08 -0.03 0.12 -0.02 -0.01 -0.06 0.02 4 1 0.01 0.15 0.23 0.14 0.22 0.28 -0.12 -0.14 -0.20 5 1 -0.24 -0.29 -0.10 0.03 -0.09 0.01 0.25 0.08 0.05 6 6 0.00 0.01 0.08 -0.03 -0.12 -0.02 -0.01 0.06 0.02 7 1 -0.01 0.15 -0.23 0.14 -0.22 0.28 -0.12 0.14 -0.20 8 1 0.24 -0.29 0.10 0.02 0.09 0.01 0.25 -0.08 0.05 9 6 0.00 0.02 0.00 -0.10 0.00 0.00 -0.04 0.00 -0.03 10 1 0.00 -0.20 0.00 0.33 0.00 0.19 0.42 0.00 0.16 11 6 0.00 0.01 0.08 0.03 0.12 0.02 -0.01 0.06 0.02 12 1 -0.01 0.15 -0.23 -0.14 0.22 -0.28 -0.12 0.14 -0.20 13 1 0.24 -0.29 0.10 -0.02 -0.09 -0.01 0.25 -0.08 0.05 14 6 0.00 0.01 -0.08 0.03 -0.12 0.02 -0.01 -0.06 0.02 15 1 0.01 0.15 0.23 -0.14 -0.22 -0.28 -0.12 -0.14 -0.20 16 1 -0.24 -0.29 -0.10 -0.02 0.09 -0.01 0.25 0.08 0.05 16 17 18 A A A Frequencies -- 1107.4493 1135.3369 1137.3599 Red. masses -- 1.0524 1.7028 1.0261 Frc consts -- 0.7605 1.2932 0.7821 IR Inten -- 0.0000 4.3006 2.7768 Raman Activ -- 3.5609 0.0000 0.0000 Depolar (P) -- 0.7500 0.2242 0.7500 Depolar (U) -- 0.8571 0.3663 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.00 0.07 0.00 0.00 0.00 2 1 0.00 -0.26 0.00 -0.32 0.00 -0.06 0.00 -0.16 0.00 3 6 0.01 0.01 -0.03 -0.02 -0.11 -0.02 0.01 0.01 0.01 4 1 -0.26 0.16 0.10 0.31 -0.27 -0.09 -0.24 0.12 0.06 5 1 0.23 -0.25 0.02 -0.04 0.02 -0.04 0.35 -0.18 0.08 6 6 -0.01 0.01 0.03 -0.02 0.11 -0.02 -0.01 0.01 -0.01 7 1 0.26 0.16 -0.10 0.31 0.26 -0.09 0.24 0.12 -0.06 8 1 -0.23 -0.25 -0.02 -0.04 -0.02 -0.04 -0.35 -0.18 -0.08 9 6 0.00 0.00 0.00 0.02 0.00 0.07 0.00 0.00 0.00 10 1 0.00 0.26 0.00 -0.32 0.00 -0.06 0.00 -0.16 0.00 11 6 0.01 -0.01 -0.03 -0.02 0.11 -0.02 -0.01 0.01 -0.01 12 1 -0.26 -0.16 0.10 0.31 0.26 -0.09 0.24 0.12 -0.06 13 1 0.23 0.25 0.02 -0.04 -0.02 -0.04 -0.35 -0.18 -0.08 14 6 -0.01 -0.01 0.03 -0.02 -0.11 -0.02 0.01 0.01 0.01 15 1 0.26 -0.16 -0.10 0.31 -0.27 -0.09 -0.24 0.12 0.06 16 1 -0.23 0.25 -0.02 -0.04 0.02 -0.04 0.35 -0.18 0.08 19 20 21 A A A Frequencies -- 1164.9438 1222.0125 1247.3926 Red. masses -- 1.2573 1.1709 1.2330 Frc consts -- 1.0053 1.0302 1.1304 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9897 12.6230 7.7101 Depolar (P) -- 0.6649 0.0864 0.7500 Depolar (U) -- 0.7987 0.1591 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.04 0.00 0.00 0.04 0.00 -0.02 0.00 2 1 0.20 0.00 0.04 -0.28 0.00 -0.07 0.00 0.01 0.00 3 6 0.03 0.06 0.02 0.03 -0.03 -0.04 0.07 -0.01 0.02 4 1 -0.40 0.20 0.00 0.04 -0.02 -0.01 -0.34 0.06 -0.09 5 1 -0.16 0.01 -0.01 -0.43 -0.03 -0.12 -0.33 0.05 -0.05 6 6 0.03 -0.06 0.02 0.03 0.03 -0.04 -0.07 -0.01 -0.02 7 1 -0.40 -0.20 0.00 0.04 0.02 -0.01 0.34 0.06 0.09 8 1 -0.16 -0.01 -0.01 -0.43 0.03 -0.12 0.33 0.05 0.05 9 6 0.03 0.00 0.04 0.00 0.00 -0.04 0.00 0.02 0.00 10 1 -0.20 0.00 -0.04 0.28 0.00 0.07 0.00 -0.01 0.00 11 6 -0.03 0.06 -0.02 -0.03 -0.03 0.04 0.07 0.01 0.02 12 1 0.40 0.20 0.00 -0.04 -0.02 0.01 -0.34 -0.06 -0.09 13 1 0.16 0.01 0.01 0.43 -0.03 0.12 -0.33 -0.05 -0.05 14 6 -0.03 -0.06 -0.02 -0.03 0.03 0.04 -0.07 0.01 -0.02 15 1 0.40 -0.20 0.00 -0.04 0.02 0.01 0.34 -0.07 0.09 16 1 0.16 -0.01 0.01 0.43 0.03 0.12 0.33 -0.05 0.05 22 23 24 A A A Frequencies -- 1267.1848 1367.8236 1391.5471 Red. masses -- 1.3422 1.4595 1.8719 Frc consts -- 1.2698 1.6089 2.1356 IR Inten -- 6.2023 2.9412 0.0000 Raman Activ -- 0.0000 0.0000 23.8902 Depolar (P) -- 0.3685 0.3025 0.2108 Depolar (U) -- 0.5385 0.4645 0.3483 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.01 0.00 0.10 0.00 -0.07 0.00 0.14 2 1 0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 0.17 3 6 -0.07 0.04 -0.02 -0.01 -0.05 -0.06 0.03 -0.01 -0.08 4 1 0.23 0.03 0.13 0.14 -0.09 -0.02 -0.12 0.10 0.06 5 1 0.40 -0.08 0.06 0.19 -0.19 -0.02 0.19 -0.39 -0.03 6 6 -0.07 -0.04 -0.02 0.01 -0.05 0.06 0.03 0.01 -0.08 7 1 0.23 -0.03 0.13 -0.14 -0.09 0.02 -0.12 -0.10 0.06 8 1 0.40 0.08 0.06 -0.19 -0.19 0.02 0.19 0.39 -0.03 9 6 0.03 0.00 0.01 0.00 0.10 0.00 0.07 0.00 -0.14 10 1 0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 -0.17 11 6 -0.07 -0.04 -0.02 0.01 -0.05 0.06 -0.03 -0.01 0.08 12 1 0.23 -0.03 0.13 -0.14 -0.09 0.02 0.12 0.10 -0.06 13 1 0.40 0.08 0.06 -0.20 -0.19 0.02 -0.19 -0.39 0.03 14 6 -0.07 0.04 -0.02 -0.01 -0.05 -0.06 -0.03 0.01 0.08 15 1 0.23 0.03 0.13 0.14 -0.09 -0.02 0.12 -0.10 -0.06 16 1 0.40 -0.08 0.07 0.19 -0.19 -0.02 -0.19 0.39 0.03 25 26 27 A A A Frequencies -- 1411.8547 1414.4117 1575.2036 Red. masses -- 1.3656 1.9620 1.4007 Frc consts -- 1.6038 2.3125 2.0476 IR Inten -- 0.0000 1.1718 4.9079 Raman Activ -- 26.1121 0.0002 0.0000 Depolar (P) -- 0.7500 0.7469 0.3041 Depolar (U) -- 0.8571 0.8551 0.4664 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 2 1 0.00 -0.62 0.00 -0.03 0.00 0.17 0.00 -0.50 0.00 3 6 -0.03 0.05 0.05 0.04 -0.03 -0.08 -0.02 -0.01 0.02 4 1 0.04 0.03 0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 5 1 -0.07 0.20 0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 6 6 0.03 0.05 -0.05 0.04 0.03 -0.08 0.02 -0.01 -0.02 7 1 -0.04 0.03 -0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 8 1 0.07 0.20 -0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 9 6 0.00 0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 10 1 0.00 0.62 0.00 -0.03 0.00 0.17 0.00 -0.50 0.00 11 6 -0.03 -0.05 0.05 0.04 0.03 -0.08 0.02 -0.01 -0.02 12 1 0.05 -0.03 0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 13 1 -0.07 -0.20 0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 14 6 0.03 -0.05 -0.05 0.04 -0.03 -0.08 -0.02 -0.01 0.02 15 1 -0.04 -0.03 -0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 16 1 0.07 -0.20 -0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 28 29 30 A A A Frequencies -- 1605.9446 1677.6935 1679.4377 Red. masses -- 1.2441 1.4321 1.2231 Frc consts -- 1.8905 2.3749 2.0326 IR Inten -- 0.0000 0.1992 11.5303 Raman Activ -- 18.3075 0.0005 0.0001 Depolar (P) -- 0.7500 0.7484 0.7440 Depolar (U) -- 0.8571 0.8561 0.8532 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.10 0.00 0.00 0.09 0.00 0.02 0.00 -0.02 2 1 0.00 0.30 0.00 0.00 -0.21 0.00 0.01 0.00 -0.03 3 6 0.00 0.00 -0.02 -0.01 -0.07 -0.03 -0.01 0.06 0.03 4 1 -0.07 0.19 0.29 0.01 0.08 0.29 0.07 -0.15 -0.32 5 1 0.08 0.26 -0.02 0.11 0.34 -0.03 -0.07 -0.33 0.05 6 6 0.00 0.00 0.02 0.01 -0.07 0.03 -0.01 -0.06 0.03 7 1 0.07 0.19 -0.29 -0.01 0.08 -0.29 0.07 0.15 -0.32 8 1 -0.08 0.26 0.02 -0.11 0.34 0.03 -0.07 0.33 0.05 9 6 0.00 0.10 0.00 0.00 0.09 0.00 0.02 0.00 -0.02 10 1 0.00 -0.30 0.00 0.00 -0.21 0.00 0.01 0.00 -0.03 11 6 0.00 0.00 -0.02 0.01 -0.07 0.03 -0.01 -0.06 0.03 12 1 -0.07 -0.19 0.29 -0.01 0.08 -0.29 0.07 0.15 -0.32 13 1 0.08 -0.26 -0.02 -0.11 0.34 0.03 -0.07 0.32 0.05 14 6 0.00 0.00 0.02 -0.01 -0.07 -0.03 -0.01 0.06 0.03 15 1 0.07 -0.19 -0.29 0.01 0.08 0.28 0.07 -0.15 -0.32 16 1 -0.08 -0.26 0.02 0.11 0.34 -0.03 -0.07 -0.33 0.05 31 32 33 A A A Frequencies -- 1680.6829 1731.9512 3299.1879 Red. masses -- 1.2185 2.5161 1.0604 Frc consts -- 2.0279 4.4469 6.8006 IR Inten -- 0.0001 0.0000 19.0255 Raman Activ -- 18.7532 3.3227 0.0095 Depolar (P) -- 0.7470 0.7500 0.6431 Depolar (U) -- 0.8552 0.8571 0.7828 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.02 0.00 -0.20 0.00 0.01 0.00 -0.02 2 1 -0.02 0.00 0.03 0.00 0.34 0.00 -0.11 0.00 0.26 3 6 0.01 -0.06 -0.03 -0.02 0.11 0.03 0.00 -0.03 -0.01 4 1 -0.06 0.15 0.32 0.03 -0.02 -0.22 0.11 0.31 -0.16 5 1 0.07 0.32 -0.05 -0.04 -0.32 0.06 -0.04 0.01 0.25 6 6 0.01 0.06 -0.03 0.02 0.11 -0.03 0.00 0.03 -0.01 7 1 -0.06 -0.15 0.33 -0.03 -0.02 0.22 0.11 -0.33 -0.17 8 1 0.07 -0.32 -0.05 0.04 -0.32 -0.06 -0.05 -0.01 0.27 9 6 0.02 0.00 -0.02 0.00 0.20 0.00 0.01 0.00 -0.02 10 1 0.02 0.00 -0.03 0.00 -0.34 0.00 -0.10 0.00 0.26 11 6 -0.01 -0.06 0.03 -0.02 -0.11 0.03 0.00 0.03 -0.01 12 1 0.06 0.15 -0.33 0.03 0.02 -0.22 0.11 -0.32 -0.17 13 1 -0.07 0.32 0.05 -0.04 0.32 0.06 -0.04 -0.01 0.25 14 6 -0.01 0.06 0.03 0.02 -0.12 -0.03 0.00 -0.03 -0.01 15 1 0.06 -0.15 -0.33 -0.03 0.02 0.22 0.11 0.32 -0.17 16 1 -0.07 -0.33 0.05 0.04 0.32 -0.06 -0.04 0.01 0.25 34 35 36 A A A Frequencies -- 3299.6746 3303.9838 3306.0404 Red. masses -- 1.0589 1.0634 1.0571 Frc consts -- 6.7925 6.8396 6.8073 IR Inten -- 0.0030 0.0005 42.1348 Raman Activ -- 48.7121 148.7382 0.0016 Depolar (P) -- 0.7486 0.2696 0.7395 Depolar (U) -- 0.8563 0.4247 0.8502 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.14 0.00 -0.36 0.00 0.00 0.01 3 6 0.00 0.03 0.01 0.00 0.03 0.01 0.00 -0.03 -0.02 4 1 -0.11 -0.32 0.17 -0.10 -0.30 0.15 0.11 0.31 -0.16 5 1 0.05 -0.01 -0.32 0.04 -0.01 -0.23 -0.06 0.02 0.34 6 6 0.00 0.03 -0.01 0.00 -0.03 0.01 0.00 -0.03 0.02 7 1 0.11 -0.32 -0.17 -0.10 0.29 0.15 -0.11 0.30 0.16 8 1 -0.05 -0.01 0.32 0.04 0.01 -0.22 0.05 0.02 -0.33 9 6 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.00 10 1 0.00 0.00 -0.01 -0.14 0.00 0.36 0.00 0.00 0.01 11 6 0.00 -0.03 0.01 0.00 0.03 -0.01 0.00 -0.03 0.02 12 1 -0.11 0.33 0.17 0.10 -0.29 -0.15 -0.11 0.31 0.16 13 1 0.05 0.01 -0.33 -0.04 -0.01 0.22 0.05 0.01 -0.33 14 6 0.00 -0.03 -0.01 0.00 -0.03 -0.01 0.00 -0.03 -0.02 15 1 0.11 0.31 -0.16 0.11 0.30 -0.16 0.11 0.31 -0.16 16 1 -0.05 0.01 0.31 -0.04 0.01 0.24 -0.06 0.02 0.34 37 38 39 A A A Frequencies -- 3316.8441 3319.4298 3372.4895 Red. masses -- 1.0877 1.0836 1.1146 Frc consts -- 7.0505 7.0346 7.4693 IR Inten -- 26.5739 0.0008 6.2576 Raman Activ -- 0.0096 320.2704 0.0060 Depolar (P) -- 0.1227 0.1412 0.4917 Depolar (U) -- 0.2185 0.2475 0.6593 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.05 0.02 0.00 -0.04 0.00 0.00 0.00 2 1 -0.23 0.00 0.58 -0.21 0.00 0.52 0.00 0.00 0.00 3 6 0.00 0.01 0.02 0.00 0.01 0.02 0.01 0.02 -0.04 4 1 -0.02 -0.08 0.04 -0.04 -0.12 0.06 -0.10 -0.29 0.14 5 1 0.04 -0.01 -0.22 0.04 -0.01 -0.26 -0.06 0.03 0.35 6 6 0.00 -0.01 0.02 0.00 -0.01 0.02 -0.01 0.02 0.04 7 1 -0.02 0.07 0.04 -0.04 0.12 0.06 0.10 -0.30 -0.14 8 1 0.04 0.01 -0.21 0.04 0.01 -0.26 0.06 0.03 -0.37 9 6 0.02 0.00 -0.05 -0.02 0.00 0.05 0.00 0.00 0.00 10 1 -0.23 0.00 0.57 0.21 0.00 -0.52 0.00 0.00 0.00 11 6 0.00 -0.01 0.02 0.00 0.01 -0.02 -0.01 0.02 0.04 12 1 -0.02 0.07 0.04 0.04 -0.12 -0.06 0.10 -0.29 -0.14 13 1 0.04 0.01 -0.21 -0.04 -0.01 0.26 0.06 0.03 -0.36 14 6 0.00 0.01 0.02 0.00 -0.01 -0.02 0.01 0.02 -0.04 15 1 -0.02 -0.08 0.04 0.04 0.12 -0.06 -0.10 -0.29 0.14 16 1 0.04 -0.01 -0.21 -0.04 0.02 0.26 -0.06 0.03 0.36 40 41 42 A A A Frequencies -- 3378.0873 3378.5109 3382.9967 Red. masses -- 1.1145 1.1137 1.1122 Frc consts -- 7.4933 7.4894 7.4995 IR Inten -- 0.0005 0.0027 43.2709 Raman Activ -- 122.4882 95.6159 0.0060 Depolar (P) -- 0.6489 0.7391 0.7409 Depolar (U) -- 0.7871 0.8500 0.8511 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 2 1 0.06 0.00 -0.15 0.02 0.00 -0.04 -0.06 0.00 0.16 3 6 -0.01 -0.02 0.03 -0.02 -0.03 0.05 0.01 0.02 -0.04 4 1 0.07 0.20 -0.10 0.12 0.34 -0.16 -0.09 -0.27 0.13 5 1 0.04 -0.02 -0.23 0.07 -0.03 -0.45 -0.06 0.03 0.37 6 6 -0.02 0.03 0.05 0.01 -0.01 -0.03 0.01 -0.02 -0.04 7 1 0.12 -0.35 -0.17 -0.07 0.19 0.09 -0.09 0.26 0.13 8 1 0.07 0.03 -0.44 -0.04 -0.02 0.26 -0.05 -0.03 0.36 9 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 10 1 -0.06 0.00 0.15 -0.02 0.00 0.05 -0.06 0.00 0.16 11 6 0.02 -0.03 -0.05 -0.01 0.01 0.03 0.01 -0.02 -0.04 12 1 -0.12 0.35 0.17 0.06 -0.19 -0.09 -0.09 0.27 0.13 13 1 -0.07 -0.03 0.44 0.04 0.02 -0.26 -0.06 -0.03 0.36 14 6 0.01 0.02 -0.03 0.02 0.03 -0.05 0.01 0.02 -0.04 15 1 -0.06 -0.19 0.09 -0.12 -0.35 0.17 -0.09 -0.27 0.13 16 1 -0.04 0.02 0.23 -0.07 0.03 0.46 -0.06 0.03 0.36 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 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 -- 393.12643 447.39270 730.14582 X 0.99990 0.00044 -0.01382 Y -0.00044 1.00000 0.00001 Z 0.01382 -0.00001 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22032 0.19360 0.11863 Rotational constants (GHZ): 4.59074 4.03391 2.47175 1 imaginary frequencies ignored. Zero-point vibrational energy 400711.0 (Joules/Mol) 95.77223 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.52 569.82 603.17 607.24 715.21 (Kelvin) 759.83 827.06 1260.66 1261.34 1302.46 1308.81 1466.37 1564.15 1578.51 1593.37 1633.49 1636.41 1676.09 1758.20 1794.72 1823.19 1967.99 2002.12 2031.34 2035.02 2266.36 2310.59 2413.82 2416.33 2418.12 2491.89 4746.79 4747.49 4753.69 4756.65 4772.19 4775.91 4852.25 4860.31 4860.92 4867.37 Zero-point correction= 0.152623 (Hartree/Particle) Thermal correction to Energy= 0.157982 Thermal correction to Enthalpy= 0.158926 Thermal correction to Gibbs Free Energy= 0.124117 Sum of electronic and zero-point Energies= -231.466700 Sum of electronic and thermal Energies= -231.461341 Sum of electronic and thermal Enthalpies= -231.460396 Sum of electronic and thermal Free Energies= -231.495205 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.135 20.848 73.262 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.358 14.886 7.778 Vibration 1 0.642 1.826 2.047 Vibration 2 0.763 1.479 0.977 Vibration 3 0.782 1.428 0.895 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.256 0.665 Vibration 6 0.883 1.188 0.591 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.813268D-57 -57.089766 -131.454045 Total V=0 0.129324D+14 13.111680 30.190760 Vib (Bot) 0.216907D-69 -69.663726 -160.406656 Vib (Bot) 1 0.947924D+00 -0.023227 -0.053481 Vib (Bot) 2 0.451340D+00 -0.345496 -0.795535 Vib (Bot) 3 0.419092D+00 -0.377691 -0.869665 Vib (Bot) 4 0.415385D+00 -0.381549 -0.878548 Vib (Bot) 5 0.331479D+00 -0.479543 -1.104189 Vib (Bot) 6 0.303364D+00 -0.518035 -1.192821 Vib (Bot) 7 0.266457D+00 -0.574372 -1.322541 Vib (V=0) 0.344922D+01 0.537721 1.238149 Vib (V=0) 1 0.157171D+01 0.196372 0.452163 Vib (V=0) 2 0.117358D+01 0.069512 0.160057 Vib (V=0) 3 0.115241D+01 0.061607 0.141855 Vib (V=0) 4 0.115003D+01 0.060711 0.139792 Vib (V=0) 5 0.109990D+01 0.041353 0.095218 Vib (V=0) 6 0.108483D+01 0.035363 0.081426 Vib (V=0) 7 0.106657D+01 0.027989 0.064446 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128281D+06 5.108162 11.761977 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000027465 -0.000005882 -0.000009872 2 1 -0.000004643 -0.000001379 -0.000001880 3 6 0.000020939 0.000003102 0.000024743 4 1 -0.000002531 0.000003264 -0.000006545 5 1 -0.000015309 -0.000008869 -0.000008148 6 6 -0.000038924 0.000004009 -0.000012390 7 1 -0.000007459 0.000003601 -0.000003014 8 1 0.000025839 0.000002941 0.000003383 9 6 -0.000016130 0.000027368 0.000017749 10 1 0.000005217 0.000000244 -0.000000533 11 6 0.000025870 -0.000033132 -0.000001925 12 1 -0.000000078 0.000008929 -0.000001696 13 1 -0.000020458 0.000005868 -0.000000739 14 6 -0.000000883 -0.000004810 -0.000002492 15 1 -0.000000387 -0.000004247 -0.000014615 16 1 0.000001474 -0.000001007 0.000017976 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038924 RMS 0.000013776 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012089 RMS 0.000002958 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 --- -0.02906 0.00162 0.00600 0.00601 0.00631 Eigenvalues --- 0.00774 0.00813 0.00881 0.01221 0.01372 Eigenvalues --- 0.01512 0.01620 0.01639 0.01644 0.01731 Eigenvalues --- 0.01981 0.02028 0.02181 0.02329 0.02521 Eigenvalues --- 0.02942 0.03316 0.03756 0.04683 0.06390 Eigenvalues --- 0.06653 0.06654 0.08433 0.20349 0.23352 Eigenvalues --- 0.24010 0.25622 0.26215 0.26928 0.27649 Eigenvalues --- 0.28059 0.29712 0.31585 0.32477 0.32811 Eigenvalues --- 0.38941 0.39027 Eigenvectors required to have negative eigenvalues: R12 R21 R15 R24 R22 1 0.30834 -0.30833 0.20189 -0.20186 -0.20118 R13 R17 R26 R14 R23 1 0.20113 0.12487 -0.12486 0.12242 -0.12237 Angle between quadratic step and forces= 55.53 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005870 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03307 0.00000 0.00000 -0.00001 -0.00001 2.03306 R2 2.62534 0.00000 0.00000 0.00000 0.00000 2.62534 R3 2.62537 -0.00001 0.00000 -0.00003 -0.00003 2.62534 R4 5.44055 0.00000 0.00000 0.00000 0.00000 5.44054 R5 5.05811 0.00000 0.00000 0.00023 0.00023 5.05834 R6 5.24738 0.00000 0.00000 0.00015 0.00015 5.24753 R7 5.05839 0.00000 0.00000 -0.00005 -0.00005 5.05834 R8 5.24740 0.00000 0.00000 0.00013 0.00013 5.24753 R9 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R10 2.02997 0.00001 0.00000 0.00005 0.00005 2.03002 R11 5.05837 -0.00001 0.00000 -0.00002 -0.00002 5.05834 R12 3.81790 0.00000 0.00000 0.00016 0.00016 3.81806 R13 4.64330 0.00000 0.00000 0.00001 0.00001 4.64331 R14 4.52086 -0.00001 0.00000 -0.00016 -0.00016 4.52070 R15 4.64304 0.00000 0.00000 0.00027 0.00027 4.64331 R16 5.24748 0.00000 0.00000 0.00005 0.00005 5.24753 R17 4.52056 0.00001 0.00000 0.00014 0.00014 4.52070 R18 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R19 2.03008 -0.00001 0.00000 -0.00006 -0.00006 2.03002 R20 5.05823 0.00000 0.00000 0.00011 0.00011 5.05834 R21 3.81793 0.00000 0.00000 0.00013 0.00013 3.81806 R22 4.64340 0.00000 0.00000 -0.00010 -0.00010 4.64331 R23 4.52030 0.00001 0.00000 0.00041 0.00041 4.52070 R24 4.64302 0.00000 0.00000 0.00029 0.00029 4.64331 R25 5.24763 0.00000 0.00000 -0.00010 -0.00010 5.24753 R26 4.52085 -0.00001 0.00000 -0.00015 -0.00015 4.52070 R27 2.03307 0.00000 0.00000 -0.00001 -0.00001 2.03306 R28 2.62541 -0.00001 0.00000 -0.00008 -0.00008 2.62534 R29 2.62531 0.00000 0.00000 0.00002 0.00002 2.62534 R30 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R31 2.03005 0.00000 0.00000 -0.00003 -0.00003 2.03002 R32 2.03331 0.00001 0.00000 0.00002 0.00002 2.03333 R33 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 A1 2.06281 0.00000 0.00000 0.00001 0.00001 2.06283 A2 2.06283 0.00000 0.00000 0.00000 0.00000 2.06283 A3 2.13756 0.00000 0.00000 0.00011 0.00011 2.13767 A4 1.90950 0.00000 0.00000 0.00013 0.00013 1.90962 A5 1.51506 0.00000 0.00000 0.00014 0.00014 1.51520 A6 1.90955 0.00000 0.00000 0.00007 0.00007 1.90962 A7 1.51512 0.00000 0.00000 0.00008 0.00008 1.51520 A8 2.10311 0.00000 0.00000 0.00003 0.00003 2.10314 A9 1.67944 0.00000 0.00000 0.00000 0.00000 1.67943 A10 1.86648 0.00000 0.00000 -0.00007 -0.00007 1.86640 A11 1.67941 0.00000 0.00000 0.00003 0.00003 1.67943 A12 1.86630 0.00000 0.00000 0.00010 0.00010 1.86640 A13 0.77040 0.00000 0.00000 0.00001 0.00001 0.77041 A14 0.77044 0.00000 0.00000 -0.00003 -0.00003 0.77041 A15 0.93491 0.00000 0.00000 -0.00002 -0.00002 0.93489 A16 1.03767 0.00000 0.00000 -0.00006 -0.00006 1.03761 A17 1.03757 0.00000 0.00000 0.00004 0.00004 1.03761 A18 0.95651 0.00000 0.00000 0.00001 0.00001 0.95651 A19 2.07710 0.00000 0.00000 -0.00002 -0.00002 2.07707 A20 2.07477 0.00000 0.00000 -0.00003 -0.00003 2.07474 A21 2.22222 0.00000 0.00000 0.00005 0.00005 2.22228 A22 1.98652 0.00000 0.00000 -0.00001 -0.00001 1.98651 A23 2.28757 0.00000 0.00000 0.00007 0.00007 2.28763 A24 1.51971 0.00000 0.00000 0.00010 0.00010 1.51981 A25 1.49299 0.00000 0.00000 -0.00001 -0.00001 1.49297 A26 1.43573 0.00000 0.00000 -0.00004 -0.00004 1.43568 A27 2.14093 0.00000 0.00000 -0.00001 -0.00001 2.14092 A28 0.85169 0.00000 0.00000 0.00000 0.00000 0.85169 A29 0.85926 0.00000 0.00000 0.00004 0.00004 0.85930 A30 0.76078 0.00000 0.00000 -0.00001 -0.00001 0.76077 A31 2.07712 0.00000 0.00000 -0.00005 -0.00005 2.07707 A32 2.07459 0.00001 0.00000 0.00015 0.00015 2.07474 A33 2.22232 0.00000 0.00000 -0.00004 -0.00004 2.22228 A34 1.98656 0.00000 0.00000 -0.00005 -0.00005 1.98651 A35 2.28753 0.00000 0.00000 0.00010 0.00010 2.28763 A36 1.51973 0.00000 0.00000 0.00008 0.00008 1.51981 A37 1.49282 0.00000 0.00000 0.00016 0.00016 1.49297 A38 1.43584 0.00000 0.00000 -0.00016 -0.00016 1.43568 A39 2.14110 0.00000 0.00000 -0.00019 -0.00019 2.14092 A40 0.85167 0.00000 0.00000 0.00002 0.00002 0.85169 A41 0.85937 0.00000 0.00000 -0.00006 -0.00006 0.85930 A42 0.76078 0.00000 0.00000 0.00000 0.00000 0.76077 A43 0.77041 0.00000 0.00000 0.00000 0.00000 0.77041 A44 0.77038 0.00000 0.00000 0.00003 0.00003 0.77041 A45 2.13769 0.00000 0.00000 -0.00003 -0.00003 2.13767 A46 0.93490 0.00000 0.00000 -0.00001 -0.00001 0.93489 A47 1.03755 0.00000 0.00000 0.00006 0.00006 1.03761 A48 1.90960 0.00000 0.00000 0.00002 0.00002 1.90962 A49 1.67945 0.00000 0.00000 -0.00002 -0.00002 1.67943 A50 1.03762 0.00000 0.00000 -0.00001 -0.00001 1.03761 A51 0.95646 0.00000 0.00000 0.00005 0.00005 0.95651 A52 1.51519 0.00000 0.00000 0.00001 0.00001 1.51520 A53 1.86641 0.00000 0.00000 0.00000 0.00000 1.86640 A54 1.90968 0.00000 0.00000 -0.00006 -0.00006 1.90962 A55 1.67935 0.00000 0.00000 0.00009 0.00009 1.67943 A56 1.51526 0.00000 0.00000 -0.00005 -0.00005 1.51520 A57 1.86628 0.00000 0.00000 0.00012 0.00012 1.86640 A58 2.06283 0.00000 0.00000 0.00000 0.00000 2.06283 A59 2.06286 0.00000 0.00000 -0.00003 -0.00003 2.06283 A60 2.10310 0.00000 0.00000 0.00005 0.00005 2.10314 A61 0.85174 0.00000 0.00000 -0.00005 -0.00005 0.85169 A62 0.85934 0.00000 0.00000 -0.00004 -0.00004 0.85930 A63 2.28775 0.00000 0.00000 -0.00012 -0.00012 2.28763 A64 0.76080 0.00000 0.00000 -0.00003 -0.00003 0.76077 A65 2.22237 0.00000 0.00000 -0.00009 -0.00009 2.22228 A66 1.51984 0.00000 0.00000 -0.00003 -0.00003 1.51981 A67 1.43589 -0.00001 0.00000 -0.00021 -0.00021 1.43568 A68 1.49308 0.00000 0.00000 -0.00010 -0.00010 1.49297 A69 2.14110 0.00000 0.00000 -0.00018 -0.00018 2.14092 A70 2.07702 0.00000 0.00000 0.00006 0.00006 2.07707 A71 2.07457 0.00001 0.00000 0.00017 0.00017 2.07474 A72 1.98657 -0.00001 0.00000 -0.00006 -0.00006 1.98651 A73 0.85172 0.00000 0.00000 -0.00004 -0.00004 0.85169 A74 0.85926 0.00000 0.00000 0.00004 0.00004 0.85930 A75 2.28776 0.00000 0.00000 -0.00013 -0.00013 2.28763 A76 0.76081 0.00000 0.00000 -0.00004 -0.00004 0.76077 A77 2.22233 0.00000 0.00000 -0.00005 -0.00005 2.22228 A78 1.51992 0.00000 0.00000 -0.00011 -0.00011 1.51981 A79 1.43548 0.00001 0.00000 0.00021 0.00021 1.43568 A80 1.49312 0.00000 0.00000 -0.00015 -0.00015 1.49297 A81 2.14074 0.00000 0.00000 0.00018 0.00018 2.14092 A82 2.07702 0.00000 0.00000 0.00005 0.00005 2.07707 A83 2.07486 -0.00001 0.00000 -0.00011 -0.00011 2.07474 A84 1.98646 0.00000 0.00000 0.00005 0.00005 1.98651 D1 0.31561 0.00000 0.00000 -0.00005 -0.00005 0.31556 D2 2.87120 0.00000 0.00000 -0.00017 -0.00017 2.87103 D3 -1.61209 0.00000 0.00000 -0.00021 -0.00021 -1.61230 D4 3.10258 0.00000 0.00000 0.00010 0.00010 3.10268 D5 -0.62501 0.00000 0.00000 -0.00002 -0.00002 -0.62503 D6 1.17488 0.00000 0.00000 -0.00007 -0.00007 1.17482 D7 2.33948 0.00000 0.00000 0.00004 0.00004 2.33952 D8 -1.38811 0.00000 0.00000 -0.00008 -0.00008 -1.38819 D9 0.41179 0.00000 0.00000 -0.00013 -0.00013 0.41166 D10 1.98383 0.00000 0.00000 0.00001 0.00001 1.98384 D11 -1.74376 0.00000 0.00000 -0.00011 -0.00011 -1.74388 D12 0.05613 0.00000 0.00000 -0.00016 -0.00016 0.05597 D13 -0.31563 0.00000 0.00000 0.00007 0.00007 -0.31556 D14 -2.87101 0.00000 0.00000 -0.00002 -0.00002 -2.87103 D15 1.61220 0.00000 0.00000 0.00010 0.00010 1.61230 D16 -3.10260 0.00000 0.00000 -0.00009 -0.00009 -3.10268 D17 0.62521 0.00000 0.00000 -0.00017 -0.00017 0.62503 D18 -1.17476 0.00000 0.00000 -0.00005 -0.00005 -1.17482 D19 -2.33942 0.00000 0.00000 -0.00010 -0.00010 -2.33952 D20 1.38838 0.00000 0.00000 -0.00019 -0.00019 1.38819 D21 -0.41159 0.00000 0.00000 -0.00007 -0.00007 -0.41166 D22 -1.98368 0.00000 0.00000 -0.00016 -0.00016 -1.98384 D23 1.74412 0.00000 0.00000 -0.00025 -0.00025 1.74388 D24 -0.05585 -0.00001 0.00000 -0.00013 -0.00013 -0.05597 D25 2.41964 0.00000 0.00000 0.00001 0.00001 2.41965 D26 -2.41973 0.00000 0.00000 0.00008 0.00008 -2.41965 D27 3.14149 0.00000 0.00000 0.00010 0.00010 3.14159 D28 1.69783 0.00000 0.00000 -0.00013 -0.00013 1.69770 D29 -3.14153 0.00000 0.00000 -0.00006 -0.00006 -3.14159 D30 2.41969 0.00000 0.00000 -0.00004 -0.00004 2.41965 D31 -3.14149 0.00000 0.00000 -0.00010 -0.00010 -3.14159 D32 -1.69767 0.00000 0.00000 -0.00004 -0.00004 -1.69770 D33 -2.41963 0.00000 0.00000 -0.00001 -0.00001 -2.41965 D34 1.43432 0.00000 0.00000 -0.00007 -0.00007 1.43425 D35 2.46265 0.00000 0.00000 -0.00007 -0.00007 2.46258 D36 1.98363 0.00000 0.00000 0.00003 0.00003 1.98366 D37 -2.70496 0.00000 0.00000 -0.00001 -0.00001 -2.70496 D38 -1.67662 0.00000 0.00000 -0.00001 -0.00001 -1.67663 D39 -2.15565 0.00000 0.00000 0.00009 0.00009 -2.15555 D40 -3.09923 0.00000 0.00000 -0.00007 -0.00007 -3.09930 D41 -2.07090 0.00000 0.00000 -0.00007 -0.00007 -2.07097 D42 -2.54992 0.00000 0.00000 0.00003 0.00003 -2.54989 D43 2.72508 0.00000 0.00000 -0.00009 -0.00009 2.72499 D44 -2.52977 0.00000 0.00000 -0.00009 -0.00009 -2.52987 D45 -3.00879 0.00000 0.00000 0.00001 0.00001 -3.00879 D46 -1.43429 0.00000 0.00000 0.00004 0.00004 -1.43425 D47 -2.46268 0.00000 0.00000 0.00010 0.00010 -2.46258 D48 -1.98379 0.00000 0.00000 0.00013 0.00013 -1.98366 D49 2.70497 0.00000 0.00000 0.00000 0.00000 2.70496 D50 1.67657 0.00000 0.00000 0.00006 0.00006 1.67663 D51 2.15546 0.00000 0.00000 0.00009 0.00009 2.15555 D52 3.09938 0.00000 0.00000 -0.00007 -0.00007 3.09930 D53 2.07098 0.00000 0.00000 -0.00001 -0.00001 2.07097 D54 2.54987 0.00000 0.00000 0.00002 0.00002 2.54989 D55 -2.72487 0.00000 0.00000 -0.00012 -0.00012 -2.72499 D56 2.52992 0.00000 0.00000 -0.00006 -0.00006 2.52987 D57 3.00881 0.00000 0.00000 -0.00003 -0.00003 3.00879 D58 -2.54990 0.00000 0.00000 0.00001 0.00001 -2.54989 D59 -3.00883 0.00000 0.00000 0.00004 0.00004 -3.00879 D60 1.98356 0.00000 0.00000 0.00010 0.00010 1.98366 D61 -2.15562 0.00000 0.00000 0.00007 0.00007 -2.15555 D62 -3.09919 0.00000 0.00000 -0.00011 -0.00011 -3.09930 D63 2.72506 0.00000 0.00000 -0.00007 -0.00007 2.72499 D64 1.43427 0.00000 0.00000 -0.00002 -0.00002 1.43425 D65 -2.70491 0.00000 0.00000 -0.00005 -0.00005 -2.70496 D66 -2.07083 0.00000 0.00000 -0.00015 -0.00015 -2.07097 D67 -2.52976 0.00000 0.00000 -0.00011 -0.00011 -2.52987 D68 2.46264 0.00000 0.00000 -0.00005 -0.00005 2.46258 D69 -1.67654 0.00000 0.00000 -0.00009 -0.00009 -1.67663 D70 2.02958 -0.00001 0.00000 -0.00018 -0.00018 2.02941 D71 0.90272 0.00000 0.00000 0.00009 0.00009 0.90281 D72 2.54995 0.00000 0.00000 -0.00006 -0.00006 2.54989 D73 3.00883 0.00000 0.00000 -0.00004 -0.00004 3.00879 D74 -1.98367 0.00000 0.00000 0.00001 0.00001 -1.98366 D75 2.15556 0.00000 0.00000 -0.00001 -0.00001 2.15555 D76 3.09936 0.00000 0.00000 -0.00006 -0.00006 3.09930 D77 -2.72495 0.00000 0.00000 -0.00004 -0.00004 -2.72499 D78 -1.43426 0.00000 0.00000 0.00001 0.00001 -1.43425 D79 2.70497 0.00000 0.00000 -0.00001 -0.00001 2.70496 D80 2.07105 0.00000 0.00000 -0.00008 -0.00008 2.07097 D81 2.52993 0.00000 0.00000 -0.00006 -0.00006 2.52987 D82 -2.46257 0.00000 0.00000 -0.00001 -0.00001 -2.46258 D83 1.67666 0.00000 0.00000 -0.00003 -0.00003 1.67663 D84 -2.02932 -0.00001 0.00000 -0.00008 -0.00008 -2.02941 D85 -0.90272 -0.00001 0.00000 -0.00009 -0.00009 -0.90281 D86 0.41178 0.00000 0.00000 -0.00013 -0.00013 0.41166 D87 2.33972 0.00000 0.00000 -0.00019 -0.00019 2.33952 D88 -1.38828 0.00000 0.00000 0.00009 0.00009 -1.38819 D89 0.05608 0.00000 0.00000 -0.00010 -0.00010 0.05597 D90 1.98401 0.00000 0.00000 -0.00017 -0.00017 1.98384 D91 -1.74399 0.00000 0.00000 0.00011 0.00011 -1.74388 D92 -1.61219 0.00000 0.00000 -0.00011 -0.00011 -1.61230 D93 0.31574 0.00000 0.00000 -0.00018 -0.00018 0.31556 D94 2.87093 0.00000 0.00000 0.00011 0.00011 2.87103 D95 1.17488 0.00000 0.00000 -0.00007 -0.00007 1.17482 D96 3.10282 0.00000 0.00000 -0.00013 -0.00013 3.10268 D97 -0.62518 0.00000 0.00000 0.00015 0.00015 -0.62503 D98 -0.41159 0.00000 0.00000 -0.00007 -0.00007 -0.41166 D99 -2.33962 0.00000 0.00000 0.00010 0.00010 -2.33952 D100 1.38809 0.00000 0.00000 0.00010 0.00010 1.38819 D101 -0.05590 0.00000 0.00000 -0.00007 -0.00007 -0.05597 D102 -1.98393 0.00001 0.00000 0.00009 0.00009 -1.98384 D103 1.74378 0.00000 0.00000 0.00009 0.00009 1.74388 D104 1.61237 0.00000 0.00000 -0.00007 -0.00007 1.61230 D105 -0.31566 0.00000 0.00000 0.00010 0.00010 -0.31556 D106 -2.87113 0.00000 0.00000 0.00010 0.00010 -2.87103 D107 -1.17470 0.00000 0.00000 -0.00012 -0.00012 -1.17482 D108 -3.10273 0.00000 0.00000 0.00005 0.00005 -3.10268 D109 0.62498 0.00000 0.00000 0.00005 0.00005 0.62503 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000331 0.001800 YES RMS Displacement 0.000059 0.001200 YES Predicted change in Energy=-1.842092D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3893 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3893 -DE/DX = 0.0 ! ! R4 R(1,9) 2.879 -DE/DX = 0.0 ! ! R5 R(1,11) 2.6766 -DE/DX = 0.0 ! ! R6 R(1,13) 2.7768 -DE/DX = 0.0 ! ! R7 R(1,14) 2.6768 -DE/DX = 0.0 ! ! R8 R(1,16) 2.7768 -DE/DX = 0.0 ! ! R9 R(3,4) 1.076 -DE/DX = 0.0 ! ! R10 R(3,5) 1.0742 -DE/DX = 0.0 ! ! R11 R(3,9) 2.6768 -DE/DX = 0.0 ! ! R12 R(3,11) 2.0203 -DE/DX = 0.0 ! ! R13 R(3,12) 2.4571 -DE/DX = 0.0 ! ! R14 R(3,13) 2.3923 -DE/DX = 0.0 ! ! R15 R(4,11) 2.457 -DE/DX = 0.0 ! ! R16 R(5,9) 2.7768 -DE/DX = 0.0 ! ! R17 R(5,11) 2.3922 -DE/DX = 0.0 ! ! R18 R(6,7) 1.076 -DE/DX = 0.0 ! ! R19 R(6,8) 1.0743 -DE/DX = 0.0 ! ! R20 R(6,9) 2.6767 -DE/DX = 0.0 ! ! R21 R(6,14) 2.0204 -DE/DX = 0.0 ! ! R22 R(6,15) 2.4572 -DE/DX = 0.0 ! ! R23 R(6,16) 2.392 -DE/DX = 0.0 ! ! R24 R(7,14) 2.457 -DE/DX = 0.0 ! ! R25 R(8,9) 2.7769 -DE/DX = 0.0 ! ! R26 R(8,14) 2.3923 -DE/DX = 0.0 ! ! R27 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R28 R(9,11) 1.3893 -DE/DX = 0.0 ! ! R29 R(9,14) 1.3893 -DE/DX = 0.0 ! ! R30 R(11,12) 1.076 -DE/DX = 0.0 ! ! R31 R(11,13) 1.0743 -DE/DX = 0.0 ! ! R32 R(14,15) 1.076 -DE/DX = 0.0 ! ! R33 R(14,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1906 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1912 -DE/DX = 0.0 ! ! A3 A(2,1,9) 122.4731 -DE/DX = 0.0 ! ! A4 A(2,1,11) 109.4061 -DE/DX = 0.0 ! ! A5 A(2,1,13) 86.8065 -DE/DX = 0.0 ! ! A6 A(2,1,14) 109.4094 -DE/DX = 0.0 ! ! A7 A(2,1,16) 86.8103 -DE/DX = 0.0 ! ! A8 A(3,1,6) 120.4994 -DE/DX = 0.0 ! ! A9 A(3,1,14) 96.2245 -DE/DX = 0.0 ! ! A10 A(3,1,16) 106.9412 -DE/DX = 0.0 ! ! A11 A(6,1,11) 96.223 -DE/DX = 0.0 ! ! A12 A(6,1,13) 106.9314 -DE/DX = 0.0 ! ! A13 A(9,1,13) 44.1404 -DE/DX = 0.0 ! ! A14 A(9,1,16) 44.1427 -DE/DX = 0.0 ! ! A15 A(11,1,14) 53.5663 -DE/DX = 0.0 ! ! A16 A(11,1,16) 59.4542 -DE/DX = 0.0 ! ! A17 A(13,1,14) 59.4482 -DE/DX = 0.0 ! ! A18 A(13,1,16) 54.8037 -DE/DX = 0.0 ! ! A19 A(1,3,4) 119.009 -DE/DX = 0.0 ! ! A20 A(1,3,5) 118.8756 -DE/DX = 0.0 ! ! A21 A(1,3,12) 127.3241 -DE/DX = 0.0 ! ! A22 A(4,3,5) 113.8195 -DE/DX = 0.0 ! ! A23 A(4,3,9) 131.0679 -DE/DX = 0.0 ! ! A24 A(4,3,12) 87.0731 -DE/DX = 0.0 ! ! A25 A(4,3,13) 85.542 -DE/DX = 0.0 ! ! A26 A(5,3,12) 82.2612 -DE/DX = 0.0 ! ! A27 A(5,3,13) 122.666 -DE/DX = 0.0 ! ! A28 A(9,3,12) 48.798 -DE/DX = 0.0 ! ! A29 A(9,3,13) 49.2321 -DE/DX = 0.0 ! ! A30 A(12,3,13) 43.5897 -DE/DX = 0.0 ! ! A31 A(1,6,7) 119.0103 -DE/DX = 0.0 ! ! A32 A(1,6,8) 118.8653 -DE/DX = 0.0 ! ! A33 A(1,6,15) 127.3295 -DE/DX = 0.0 ! ! A34 A(7,6,8) 113.8216 -DE/DX = 0.0 ! ! A35 A(7,6,9) 131.066 -DE/DX = 0.0 ! ! A36 A(7,6,15) 87.0742 -DE/DX = 0.0 ! ! A37 A(7,6,16) 85.5321 -DE/DX = 0.0 ! ! A38 A(8,6,15) 82.2678 -DE/DX = 0.0 ! ! A39 A(8,6,16) 122.6762 -DE/DX = 0.0 ! ! A40 A(9,6,15) 48.7971 -DE/DX = 0.0 ! ! A41 A(9,6,16) 49.238 -DE/DX = 0.0 ! ! A42 A(15,6,16) 43.5892 -DE/DX = 0.0 ! ! A43 A(1,9,5) 44.1413 -DE/DX = 0.0 ! ! A44 A(1,9,8) 44.1395 -DE/DX = 0.0 ! ! A45 A(1,9,10) 122.4808 -DE/DX = 0.0 ! ! A46 A(3,9,6) 53.5657 -DE/DX = 0.0 ! ! A47 A(3,9,8) 59.4474 -DE/DX = 0.0 ! ! A48 A(3,9,10) 109.4121 -DE/DX = 0.0 ! ! A49 A(3,9,14) 96.2254 -DE/DX = 0.0 ! ! A50 A(5,9,6) 59.4514 -DE/DX = 0.0 ! ! A51 A(5,9,8) 54.801 -DE/DX = 0.0 ! ! A52 A(5,9,10) 86.8139 -DE/DX = 0.0 ! ! A53 A(5,9,14) 106.9371 -DE/DX = 0.0 ! ! A54 A(6,9,10) 109.4167 -DE/DX = 0.0 ! ! A55 A(6,9,11) 96.2196 -DE/DX = 0.0 ! ! A56 A(8,9,10) 86.8178 -DE/DX = 0.0 ! ! A57 A(8,9,11) 106.93 -DE/DX = 0.0 ! ! A58 A(10,9,11) 118.1914 -DE/DX = 0.0 ! ! A59 A(10,9,14) 118.193 -DE/DX = 0.0 ! ! A60 A(11,9,14) 120.4985 -DE/DX = 0.0 ! ! A61 A(1,11,4) 48.8011 -DE/DX = 0.0 ! ! A62 A(1,11,5) 49.2365 -DE/DX = 0.0 ! ! A63 A(1,11,12) 131.0784 -DE/DX = 0.0 ! ! A64 A(4,11,5) 43.5908 -DE/DX = 0.0 ! ! A65 A(4,11,9) 127.3324 -DE/DX = 0.0 ! ! A66 A(4,11,12) 87.0803 -DE/DX = 0.0 ! ! A67 A(4,11,13) 82.2707 -DE/DX = 0.0 ! ! A68 A(5,11,12) 85.547 -DE/DX = 0.0 ! ! A69 A(5,11,13) 122.6761 -DE/DX = 0.0 ! ! A70 A(9,11,12) 119.0044 -DE/DX = 0.0 ! ! A71 A(9,11,13) 118.8643 -DE/DX = 0.0 ! ! A72 A(12,11,13) 113.8223 -DE/DX = 0.0 ! ! A73 A(1,14,7) 48.8001 -DE/DX = 0.0 ! ! A74 A(1,14,8) 49.2321 -DE/DX = 0.0 ! ! A75 A(1,14,15) 131.0791 -DE/DX = 0.0 ! ! A76 A(7,14,8) 43.5913 -DE/DX = 0.0 ! ! A77 A(7,14,9) 127.3299 -DE/DX = 0.0 ! ! A78 A(7,14,15) 87.0851 -DE/DX = 0.0 ! ! A79 A(7,14,16) 82.2468 -DE/DX = 0.0 ! ! A80 A(8,14,15) 85.5498 -DE/DX = 0.0 ! ! A81 A(8,14,16) 122.6554 -DE/DX = 0.0 ! ! A82 A(9,14,15) 119.0048 -DE/DX = 0.0 ! ! A83 A(9,14,16) 118.8805 -DE/DX = 0.0 ! ! A84 A(15,14,16) 113.8158 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 18.0832 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 164.5077 -DE/DX = 0.0 ! ! D3 D(2,1,3,12) -92.3659 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) 177.7648 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) -35.8106 -DE/DX = 0.0 ! ! D6 D(6,1,3,12) 67.3158 -DE/DX = 0.0 ! ! D7 D(14,1,3,4) 134.0426 -DE/DX = 0.0 ! ! D8 D(14,1,3,5) -79.5328 -DE/DX = 0.0 ! ! D9 D(14,1,3,12) 23.5936 -DE/DX = 0.0 ! ! D10 D(16,1,3,4) 113.6651 -DE/DX = 0.0 ! ! D11 D(16,1,3,5) -99.9103 -DE/DX = 0.0 ! ! D12 D(16,1,3,12) 3.2161 -DE/DX = 0.0 ! ! D13 D(2,1,6,7) -18.0843 -DE/DX = 0.0 ! ! D14 D(2,1,6,8) -164.4968 -DE/DX = 0.0 ! ! D15 D(2,1,6,15) 92.3725 -DE/DX = 0.0 ! ! D16 D(3,1,6,7) -177.7658 -DE/DX = 0.0 ! ! D17 D(3,1,6,8) 35.8217 -DE/DX = 0.0 ! ! D18 D(3,1,6,15) -67.309 -DE/DX = 0.0 ! ! D19 D(11,1,6,7) -134.039 -DE/DX = 0.0 ! ! D20 D(11,1,6,8) 79.5484 -DE/DX = 0.0 ! ! D21 D(11,1,6,15) -23.5823 -DE/DX = 0.0 ! ! D22 D(13,1,6,7) -113.6565 -DE/DX = 0.0 ! ! D23 D(13,1,6,8) 99.931 -DE/DX = 0.0 ! ! D24 D(13,1,6,15) -3.1998 -DE/DX = 0.0 ! ! D25 D(2,1,9,5) 138.635 -DE/DX = 0.0 ! ! D26 D(2,1,9,8) -138.6401 -DE/DX = 0.0 ! ! D27 D(2,1,9,10) 179.9942 -DE/DX = 0.0 ! ! D28 D(13,1,9,5) 97.2786 -DE/DX = 0.0 ! ! D29 D(13,1,9,8) -179.9966 -DE/DX = 0.0 ! ! D30 D(13,1,9,10) 138.6378 -DE/DX = 0.0 ! ! D31 D(16,1,9,5) -179.9941 -DE/DX = 0.0 ! ! D32 D(16,1,9,8) -97.2692 -DE/DX = 0.0 ! ! D33 D(16,1,9,10) -138.6348 -DE/DX = 0.0 ! ! D34 D(2,1,11,4) 82.1802 -DE/DX = 0.0 ! ! D35 D(2,1,11,5) 141.0994 -DE/DX = 0.0 ! ! D36 D(2,1,11,12) 113.6534 -DE/DX = 0.0 ! ! D37 D(6,1,11,4) -154.9826 -DE/DX = 0.0 ! ! D38 D(6,1,11,5) -96.0635 -DE/DX = 0.0 ! ! D39 D(6,1,11,12) -123.5094 -DE/DX = 0.0 ! ! D40 D(14,1,11,4) -177.5729 -DE/DX = 0.0 ! ! D41 D(14,1,11,5) -118.6538 -DE/DX = 0.0 ! ! D42 D(14,1,11,12) -146.0998 -DE/DX = 0.0 ! ! D43 D(16,1,11,4) 156.1356 -DE/DX = 0.0 ! ! D44 D(16,1,11,5) -144.9453 -DE/DX = 0.0 ! ! D45 D(16,1,11,12) -172.3912 -DE/DX = 0.0 ! ! D46 D(2,1,14,7) -82.1785 -DE/DX = 0.0 ! ! D47 D(2,1,14,8) -141.101 -DE/DX = 0.0 ! ! D48 D(2,1,14,15) -113.6626 -DE/DX = 0.0 ! ! D49 D(3,1,14,7) 154.9832 -DE/DX = 0.0 ! ! D50 D(3,1,14,8) 96.0606 -DE/DX = 0.0 ! ! D51 D(3,1,14,15) 123.499 -DE/DX = 0.0 ! ! D52 D(11,1,14,7) 177.5812 -DE/DX = 0.0 ! ! D53 D(11,1,14,8) 118.6586 -DE/DX = 0.0 ! ! D54 D(11,1,14,15) 146.097 -DE/DX = 0.0 ! ! D55 D(13,1,14,7) -156.1235 -DE/DX = 0.0 ! ! D56 D(13,1,14,8) 144.954 -DE/DX = 0.0 ! ! D57 D(13,1,14,15) 172.3923 -DE/DX = 0.0 ! ! D58 D(4,3,9,6) -146.0985 -DE/DX = 0.0 ! ! D59 D(4,3,9,8) -172.3933 -DE/DX = 0.0 ! ! D60 D(4,3,9,10) 113.6496 -DE/DX = 0.0 ! ! D61 D(4,3,9,14) -123.5079 -DE/DX = 0.0 ! ! D62 D(12,3,9,6) -177.5707 -DE/DX = 0.0 ! ! D63 D(12,3,9,8) 156.1345 -DE/DX = 0.0 ! ! D64 D(12,3,9,10) 82.1775 -DE/DX = 0.0 ! ! D65 D(12,3,9,14) -154.98 -DE/DX = 0.0 ! ! D66 D(13,3,9,6) -118.6495 -DE/DX = 0.0 ! ! D67 D(13,3,9,8) -144.9443 -DE/DX = 0.0 ! ! D68 D(13,3,9,10) 141.0986 -DE/DX = 0.0 ! ! D69 D(13,3,9,14) -96.0589 -DE/DX = 0.0 ! ! D70 D(11,3,13,1) 116.2865 -DE/DX = 0.0 ! ! D71 D(3,5,9,11) 51.7221 -DE/DX = 0.0 ! ! D72 D(7,6,9,3) 146.1014 -DE/DX = 0.0 ! ! D73 D(7,6,9,5) 172.3933 -DE/DX = 0.0 ! ! D74 D(7,6,9,10) -113.6558 -DE/DX = 0.0 ! ! D75 D(7,6,9,11) 123.5047 -DE/DX = 0.0 ! ! D76 D(15,6,9,3) 177.5802 -DE/DX = 0.0 ! ! D77 D(15,6,9,5) -156.1279 -DE/DX = 0.0 ! ! D78 D(15,6,9,10) -82.177 -DE/DX = 0.0 ! ! D79 D(15,6,9,11) 154.9835 -DE/DX = 0.0 ! ! D80 D(16,6,9,3) 118.6623 -DE/DX = 0.0 ! ! D81 D(16,6,9,5) 144.9542 -DE/DX = 0.0 ! ! D82 D(16,6,9,10) -141.095 -DE/DX = 0.0 ! ! D83 D(16,6,9,11) 96.0655 -DE/DX = 0.0 ! ! D84 D(14,6,16,1) -116.2718 -DE/DX = 0.0 ! ! D85 D(6,8,9,14) -51.7221 -DE/DX = 0.0 ! ! D86 D(6,9,11,4) 23.5934 -DE/DX = 0.0 ! ! D87 D(6,9,11,12) 134.056 -DE/DX = 0.0 ! ! D88 D(6,9,11,13) -79.5427 -DE/DX = 0.0 ! ! D89 D(8,9,11,4) 3.2129 -DE/DX = 0.0 ! ! D90 D(8,9,11,12) 113.6755 -DE/DX = 0.0 ! ! D91 D(8,9,11,13) -99.9232 -DE/DX = 0.0 ! ! D92 D(10,9,11,4) -92.3719 -DE/DX = 0.0 ! ! D93 D(10,9,11,12) 18.0906 -DE/DX = 0.0 ! ! D94 D(10,9,11,13) 164.492 -DE/DX = 0.0 ! ! D95 D(14,9,11,4) 67.3157 -DE/DX = 0.0 ! ! D96 D(14,9,11,12) 177.7783 -DE/DX = 0.0 ! ! D97 D(14,9,11,13) -35.8204 -DE/DX = 0.0 ! ! D98 D(3,9,14,7) -23.5822 -DE/DX = 0.0 ! ! D99 D(3,9,14,15) -134.0503 -DE/DX = 0.0 ! ! D100 D(3,9,14,16) 79.532 -DE/DX = 0.0 ! ! D101 D(5,9,14,7) -3.2029 -DE/DX = 0.0 ! ! D102 D(5,9,14,15) -113.671 -DE/DX = 0.0 ! ! D103 D(5,9,14,16) 99.9113 -DE/DX = 0.0 ! ! D104 D(10,9,14,7) 92.3819 -DE/DX = 0.0 ! ! D105 D(10,9,14,15) -18.0862 -DE/DX = 0.0 ! ! D106 D(10,9,14,16) -164.5039 -DE/DX = 0.0 ! ! D107 D(11,9,14,7) -67.3054 -DE/DX = 0.0 ! ! D108 D(11,9,14,15) -177.7735 -DE/DX = 0.0 ! ! D109 D(11,9,14,16) 35.8088 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-271|Freq|RHF|3-21G|C6H10|SP3609|09-Dec-2011|0||#N Geom=A llCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||optimisation of chair ts guess 1||0,1|C,1.9649372832,2.0087162296,-2.1585813585|H,2.6 041449774,2.868818353,-2.0631591663|C,0.9401096399,1.8469120351,-1.234 6672338|H,0.6248968369,2.6943011658,-0.6512880772|H,0.1502804323,1.152 1470876,-1.4524062605|C,2.4277994902,0.9254840255,-2.8951165002|H,3.24 68351599,1.0703375846,-3.5777301072|H,1.7263732087,0.1759888818,-3.211 8402327|C,2.3008631521,-0.3532265394,-0.5470282899|H,1.6616765902,-1.2 133586611,-0.6422824853|C,1.8380551629,0.7300796257,0.1894755981|H,1.0 191779213,0.585133857,0.8722621553|H,2.5395153924,1.4795689114,0.50608 67065|C,3.3256390002,-0.1914849363,-1.4709911724|H,3.6408516147,-1.038 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KILLED EIGHTY-ONE WITH HIS BLOOD-COLORED TRIPLANE, THEN UN-AEROBATICALLY PLUNGED FROM THE AIR. -- TONY HOFFMAN Job cpu time: 0 days 0 hours 0 minutes 17.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 09 12:06:07 2011.