Entering Link 1 = C:\G09W\l1.exe PID= 3112. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision 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\chait_ts_other_opt.c hk ------------------------------------------------------------ # opt=(modredundant,modredundant) hf/3-21g geom=connectivity ------------------------------------------------------------ 1/18=120,19=15,38=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=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(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; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------------- chair ts other optimisation --------------------------- 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 The following ModRedundant input section has been read: B 6 14 2.2000 F B 3 11 2.2000 F Iteration 1 RMS(Cart)= 0.00030485 RMS(Int)= 0.00134190 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00134190 Iteration 1 RMS(Cart)= 0.00024312 RMS(Int)= 0.00107027 Iteration 2 RMS(Cart)= 0.00019390 RMS(Int)= 0.00115345 Iteration 3 RMS(Cart)= 0.00015466 RMS(Int)= 0.00132025 Iteration 4 RMS(Cart)= 0.00012338 RMS(Int)= 0.00149693 Iteration 5 RMS(Cart)= 0.00009842 RMS(Int)= 0.00165684 Iteration 6 RMS(Cart)= 0.00007852 RMS(Int)= 0.00179322 Iteration 7 RMS(Cart)= 0.00006265 RMS(Int)= 0.00190642 Iteration 8 RMS(Cart)= 0.00004998 RMS(Int)= 0.00199903 Iteration 9 RMS(Cart)= 0.00003988 RMS(Int)= 0.00207419 Iteration 10 RMS(Cart)= 0.00003182 RMS(Int)= 0.00213486 Iteration 11 RMS(Cart)= 0.00002539 RMS(Int)= 0.00218369 Iteration 12 RMS(Cart)= 0.00002026 RMS(Int)= 0.00222289 Iteration 13 RMS(Cart)= 0.00001617 RMS(Int)= 0.00225432 Iteration 14 RMS(Cart)= 0.00001290 RMS(Int)= 0.00227948 Iteration 15 RMS(Cart)= 0.00001029 RMS(Int)= 0.00229961 Iteration 16 RMS(Cart)= 0.00000822 RMS(Int)= 0.00231571 Iteration 17 RMS(Cart)= 0.00000656 RMS(Int)= 0.00232857 Iteration 18 RMS(Cart)= 0.00000523 RMS(Int)= 0.00233884 Iteration 19 RMS(Cart)= 0.00000417 RMS(Int)= 0.00234705 Iteration 20 RMS(Cart)= 0.00000333 RMS(Int)= 0.00235360 Iteration 21 RMS(Cart)= 0.00000266 RMS(Int)= 0.00235883 Iteration 22 RMS(Cart)= 0.00000212 RMS(Int)= 0.00236301 Iteration 23 RMS(Cart)= 0.00000169 RMS(Int)= 0.00236634 Iteration 24 RMS(Cart)= 0.00000135 RMS(Int)= 0.00236900 Iteration 25 RMS(Cart)= 0.00000108 RMS(Int)= 0.00237112 Iteration 26 RMS(Cart)= 0.00000086 RMS(Int)= 0.00237282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0756 estimate D2E/DX2 ! ! R2 R(1,3) 1.3873 estimate D2E/DX2 ! ! R3 R(1,6) 1.3885 estimate D2E/DX2 ! ! R4 R(1,9) 2.692 estimate D2E/DX2 ! ! R5 R(1,11) 2.6314 estimate D2E/DX2 ! ! R6 R(1,13) 2.515 estimate D2E/DX2 ! ! R7 R(1,14) 2.7372 estimate D2E/DX2 ! ! R8 R(1,16) 2.6354 estimate D2E/DX2 ! ! R9 R(3,4) 1.0692 estimate D2E/DX2 ! ! R10 R(3,5) 1.0736 estimate D2E/DX2 ! ! R11 R(3,9) 2.7204 estimate D2E/DX2 ! ! R12 R(3,11) 2.2 Frozen ! ! R13 R(3,12) 2.4496 estimate D2E/DX2 ! ! R14 R(3,13) 2.3282 estimate D2E/DX2 ! ! R15 R(4,11) 2.5709 estimate D2E/DX2 ! ! R16 R(5,9) 2.5626 estimate D2E/DX2 ! ! R17 R(5,11) 2.2783 estimate D2E/DX2 ! ! R18 R(6,7) 1.0726 estimate D2E/DX2 ! ! R19 R(6,8) 1.074 estimate D2E/DX2 ! ! R20 R(6,9) 2.5889 estimate D2E/DX2 ! ! R21 R(6,14) 2.2 Frozen ! ! R22 R(6,15) 2.5409 estimate D2E/DX2 ! ! R23 R(6,16) 2.3635 estimate D2E/DX2 ! ! R24 R(7,14) 2.4733 estimate D2E/DX2 ! ! R25 R(8,9) 2.421 estimate D2E/DX2 ! ! R26 R(8,14) 2.3003 estimate D2E/DX2 ! ! R27 R(9,10) 1.0756 estimate D2E/DX2 ! ! R28 R(9,11) 1.3865 estimate D2E/DX2 ! ! R29 R(9,14) 1.3882 estimate D2E/DX2 ! ! R30 R(11,12) 1.0702 estimate D2E/DX2 ! ! R31 R(11,13) 1.0733 estimate D2E/DX2 ! ! R32 R(14,15) 1.0727 estimate D2E/DX2 ! ! R33 R(14,16) 1.074 estimate D2E/DX2 ! ! A1 A(2,1,3) 117.7814 estimate D2E/DX2 ! ! A2 A(2,1,6) 117.864 estimate D2E/DX2 ! ! A3 A(2,1,9) 127.5793 estimate D2E/DX2 ! ! A4 A(2,1,11) 112.819 estimate D2E/DX2 ! ! A5 A(2,1,13) 88.9057 estimate D2E/DX2 ! ! A6 A(2,1,14) 110.7472 estimate D2E/DX2 ! ! A7 A(2,1,16) 87.7864 estimate D2E/DX2 ! ! A8 A(3,1,6) 124.3545 estimate D2E/DX2 ! ! A9 A(3,1,14) 105.8803 estimate D2E/DX2 ! ! A10 A(3,1,16) 119.1479 estimate D2E/DX2 ! ! A11 A(6,1,11) 100.8506 estimate D2E/DX2 ! ! A12 A(6,1,13) 115.1189 estimate D2E/DX2 ! ! A13 A(9,1,13) 48.557 estimate D2E/DX2 ! ! A14 A(9,1,16) 47.5891 estimate D2E/DX2 ! ! A15 A(11,1,14) 54.3445 estimate D2E/DX2 ! ! A16 A(11,1,16) 62.5594 estimate D2E/DX2 ! ! A17 A(13,1,14) 62.526 estimate D2E/DX2 ! ! A18 A(13,1,16) 59.9567 estimate D2E/DX2 ! ! A19 A(1,3,4) 121.4914 estimate D2E/DX2 ! ! A20 A(1,3,5) 120.9523 estimate D2E/DX2 ! ! A21 A(1,3,12) 117.325 estimate D2E/DX2 ! ! A22 A(4,3,5) 117.5538 estimate D2E/DX2 ! ! A23 A(4,3,9) 128.0193 estimate D2E/DX2 ! ! A24 A(4,3,12) 85.3151 estimate D2E/DX2 ! ! A25 A(4,3,13) 81.999 estimate D2E/DX2 ! ! A26 A(5,3,12) 66.2525 estimate D2E/DX2 ! ! A27 A(5,3,13) 107.2067 estimate D2E/DX2 ! ! A28 A(9,3,12) 48.7674 estimate D2E/DX2 ! ! A29 A(9,3,13) 49.5916 estimate D2E/DX2 ! ! A30 A(12,3,13) 45.0095 estimate D2E/DX2 ! ! A31 A(1,6,7) 121.4101 estimate D2E/DX2 ! ! A32 A(1,6,8) 121.1365 estimate D2E/DX2 ! ! A33 A(1,6,15) 121.6394 estimate D2E/DX2 ! ! A34 A(7,6,8) 117.4534 estimate D2E/DX2 ! ! A35 A(7,6,9) 123.9531 estimate D2E/DX2 ! ! A36 A(7,6,15) 79.2765 estimate D2E/DX2 ! ! A37 A(7,6,16) 77.232 estimate D2E/DX2 ! ! A38 A(8,6,15) 69.0626 estimate D2E/DX2 ! ! A39 A(8,6,16) 108.2608 estimate D2E/DX2 ! ! A40 A(9,6,15) 49.5898 estimate D2E/DX2 ! ! A41 A(9,6,16) 51.2143 estimate D2E/DX2 ! ! A42 A(15,6,16) 43.7497 estimate D2E/DX2 ! ! A43 A(1,9,5) 48.154 estimate D2E/DX2 ! ! A44 A(1,9,8) 49.3875 estimate D2E/DX2 ! ! A45 A(1,9,10) 124.3604 estimate D2E/DX2 ! ! A46 A(3,9,6) 55.0136 estimate D2E/DX2 ! ! A47 A(3,9,8) 63.9919 estimate D2E/DX2 ! ! A48 A(3,9,10) 109.2889 estimate D2E/DX2 ! ! A49 A(3,9,14) 106.677 estimate D2E/DX2 ! ! A50 A(5,9,6) 64.063 estimate D2E/DX2 ! ! A51 A(5,9,8) 62.1608 estimate D2E/DX2 ! ! A52 A(5,9,10) 86.1976 estimate D2E/DX2 ! ! A53 A(5,9,14) 121.8299 estimate D2E/DX2 ! ! A54 A(6,9,10) 109.0925 estimate D2E/DX2 ! ! A55 A(6,9,11) 102.9043 estimate D2E/DX2 ! ! A56 A(8,9,10) 84.6748 estimate D2E/DX2 ! ! A57 A(8,9,11) 117.3797 estimate D2E/DX2 ! ! A58 A(10,9,11) 117.8187 estimate D2E/DX2 ! ! A59 A(10,9,14) 117.8646 estimate D2E/DX2 ! ! A60 A(11,9,14) 124.3166 estimate D2E/DX2 ! ! A61 A(1,11,4) 48.7774 estimate D2E/DX2 ! ! A62 A(1,11,5) 51.2465 estimate D2E/DX2 ! ! A63 A(1,11,12) 121.8893 estimate D2E/DX2 ! ! A64 A(4,11,5) 43.8912 estimate D2E/DX2 ! ! A65 A(4,11,9) 120.2853 estimate D2E/DX2 ! ! A66 A(4,11,12) 79.1165 estimate D2E/DX2 ! ! A67 A(4,11,13) 69.9645 estimate D2E/DX2 ! ! A68 A(5,11,12) 74.5257 estimate D2E/DX2 ! ! A69 A(5,11,13) 110.4598 estimate D2E/DX2 ! ! A70 A(9,11,12) 121.4639 estimate D2E/DX2 ! ! A71 A(9,11,13) 121.0611 estimate D2E/DX2 ! ! A72 A(12,11,13) 117.4725 estimate D2E/DX2 ! ! A73 A(1,14,7) 48.4592 estimate D2E/DX2 ! ! A74 A(1,14,8) 49.6075 estimate D2E/DX2 ! ! A75 A(1,14,15) 125.8869 estimate D2E/DX2 ! ! A76 A(7,14,8) 45.0238 estimate D2E/DX2 ! ! A77 A(7,14,9) 115.0736 estimate D2E/DX2 ! ! A78 A(7,14,15) 82.6867 estimate D2E/DX2 ! ! A79 A(7,14,16) 71.8531 estimate D2E/DX2 ! ! A80 A(8,14,15) 80.8751 estimate D2E/DX2 ! ! A81 A(8,14,16) 112.4342 estimate D2E/DX2 ! ! A82 A(9,14,15) 121.4105 estimate D2E/DX2 ! ! A83 A(9,14,16) 121.1432 estimate D2E/DX2 ! ! A84 A(15,14,16) 117.4462 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -0.356 estimate D2E/DX2 ! ! D2 D(2,1,3,5) -179.7713 estimate D2E/DX2 ! ! D3 D(2,1,3,12) -102.4028 estimate D2E/DX2 ! ! D4 D(6,1,3,4) 179.7658 estimate D2E/DX2 ! ! D5 D(6,1,3,5) 0.3506 estimate D2E/DX2 ! ! D6 D(6,1,3,12) 77.7191 estimate D2E/DX2 ! ! D7 D(14,1,3,4) 124.1269 estimate D2E/DX2 ! ! D8 D(14,1,3,5) -55.2883 estimate D2E/DX2 ! ! D9 D(14,1,3,12) 22.0802 estimate D2E/DX2 ! ! D10 D(16,1,3,4) 103.7559 estimate D2E/DX2 ! ! D11 D(16,1,3,5) -75.6593 estimate D2E/DX2 ! ! D12 D(16,1,3,12) 1.7092 estimate D2E/DX2 ! ! D13 D(2,1,6,7) -0.1003 estimate D2E/DX2 ! ! D14 D(2,1,6,8) -179.9842 estimate D2E/DX2 ! ! D15 D(2,1,6,15) 96.8016 estimate D2E/DX2 ! ! D16 D(3,1,6,7) 179.7777 estimate D2E/DX2 ! ! D17 D(3,1,6,8) -0.1062 estimate D2E/DX2 ! ! D18 D(3,1,6,15) -83.3204 estimate D2E/DX2 ! ! D19 D(11,1,6,7) -123.3304 estimate D2E/DX2 ! ! D20 D(11,1,6,8) 56.7857 estimate D2E/DX2 ! ! D21 D(11,1,6,15) -26.4285 estimate D2E/DX2 ! ! D22 D(13,1,6,7) -103.0445 estimate D2E/DX2 ! ! D23 D(13,1,6,8) 77.0716 estimate D2E/DX2 ! ! D24 D(13,1,6,15) -6.1426 estimate D2E/DX2 ! ! D25 D(2,1,9,5) 137.7265 estimate D2E/DX2 ! ! D26 D(2,1,9,8) -135.5914 estimate D2E/DX2 ! ! D27 D(2,1,9,10) -178.3384 estimate D2E/DX2 ! ! D28 D(13,1,9,5) 93.0921 estimate D2E/DX2 ! ! D29 D(13,1,9,8) 179.7742 estimate D2E/DX2 ! ! D30 D(13,1,9,10) 137.0273 estimate D2E/DX2 ! ! D31 D(16,1,9,5) 177.4663 estimate D2E/DX2 ! ! D32 D(16,1,9,8) -95.8516 estimate D2E/DX2 ! ! D33 D(16,1,9,10) -138.5986 estimate D2E/DX2 ! ! D34 D(2,1,11,4) 81.5093 estimate D2E/DX2 ! ! D35 D(2,1,11,5) 139.8176 estimate D2E/DX2 ! ! D36 D(2,1,11,12) 114.2879 estimate D2E/DX2 ! ! D37 D(6,1,11,4) -151.8398 estimate D2E/DX2 ! ! D38 D(6,1,11,5) -93.5315 estimate D2E/DX2 ! ! D39 D(6,1,11,12) -119.0611 estimate D2E/DX2 ! ! D40 D(14,1,11,4) -178.6361 estimate D2E/DX2 ! ! D41 D(14,1,11,5) -120.3278 estimate D2E/DX2 ! ! D42 D(14,1,11,12) -145.8575 estimate D2E/DX2 ! ! D43 D(16,1,11,4) 156.1012 estimate D2E/DX2 ! ! D44 D(16,1,11,5) -145.5906 estimate D2E/DX2 ! ! D45 D(16,1,11,12) -171.1202 estimate D2E/DX2 ! ! D46 D(2,1,14,7) -80.4334 estimate D2E/DX2 ! ! D47 D(2,1,14,8) -141.3525 estimate D2E/DX2 ! ! D48 D(2,1,14,15) -112.1167 estimate D2E/DX2 ! ! D49 D(3,1,14,7) 150.8136 estimate D2E/DX2 ! ! D50 D(3,1,14,8) 89.8945 estimate D2E/DX2 ! ! D51 D(3,1,14,15) 119.1303 estimate D2E/DX2 ! ! D52 D(11,1,14,7) 175.7604 estimate D2E/DX2 ! ! D53 D(11,1,14,8) 114.8413 estimate D2E/DX2 ! ! D54 D(11,1,14,15) 144.0771 estimate D2E/DX2 ! ! D55 D(13,1,14,7) -157.7246 estimate D2E/DX2 ! ! D56 D(13,1,14,8) 141.3563 estimate D2E/DX2 ! ! D57 D(13,1,14,15) 170.5921 estimate D2E/DX2 ! ! D58 D(4,3,9,6) -143.9009 estimate D2E/DX2 ! ! D59 D(4,3,9,8) -170.4272 estimate D2E/DX2 ! ! D60 D(4,3,9,10) 115.8427 estimate D2E/DX2 ! ! D61 D(4,3,9,14) -115.7119 estimate D2E/DX2 ! ! D62 D(12,3,9,6) -178.5062 estimate D2E/DX2 ! ! D63 D(12,3,9,8) 154.9674 estimate D2E/DX2 ! ! D64 D(12,3,9,10) 81.2374 estimate D2E/DX2 ! ! D65 D(12,3,9,14) -150.3173 estimate D2E/DX2 ! ! D66 D(13,3,9,6) -117.7478 estimate D2E/DX2 ! ! D67 D(13,3,9,8) -144.2742 estimate D2E/DX2 ! ! D68 D(13,3,9,10) 141.9958 estimate D2E/DX2 ! ! D69 D(13,3,9,14) -89.5589 estimate D2E/DX2 ! ! D70 D(11,3,13,1) 111.636 estimate D2E/DX2 ! ! D71 D(3,5,9,11) 61.2902 estimate D2E/DX2 ! ! D72 D(7,6,9,3) 146.0916 estimate D2E/DX2 ! ! D73 D(7,6,9,5) 170.9827 estimate D2E/DX2 ! ! D74 D(7,6,9,10) -113.2811 estimate D2E/DX2 ! ! D75 D(7,6,9,11) 120.8496 estimate D2E/DX2 ! ! D76 D(15,6,9,3) 175.882 estimate D2E/DX2 ! ! D77 D(15,6,9,5) -159.2269 estimate D2E/DX2 ! ! D78 D(15,6,9,10) -83.4907 estimate D2E/DX2 ! ! D79 D(15,6,9,11) 150.64 estimate D2E/DX2 ! ! D80 D(16,6,9,3) 118.0841 estimate D2E/DX2 ! ! D81 D(16,6,9,5) 142.9752 estimate D2E/DX2 ! ! D82 D(16,6,9,10) -141.2886 estimate D2E/DX2 ! ! D83 D(16,6,9,11) 92.8421 estimate D2E/DX2 ! ! D84 D(14,6,16,1) -115.7363 estimate D2E/DX2 ! ! D85 D(6,8,9,14) -60.5423 estimate D2E/DX2 ! ! D86 D(6,9,11,4) 23.8614 estimate D2E/DX2 ! ! D87 D(6,9,11,12) 119.6599 estimate D2E/DX2 ! ! D88 D(6,9,11,13) -59.7425 estimate D2E/DX2 ! ! D89 D(8,9,11,4) 2.7635 estimate D2E/DX2 ! ! D90 D(8,9,11,12) 98.562 estimate D2E/DX2 ! ! D91 D(8,9,11,13) -80.8404 estimate D2E/DX2 ! ! D92 D(10,9,11,4) -96.1592 estimate D2E/DX2 ! ! D93 D(10,9,11,12) -0.3607 estimate D2E/DX2 ! ! D94 D(10,9,11,13) -179.763 estimate D2E/DX2 ! ! D95 D(14,9,11,4) 83.9636 estimate D2E/DX2 ! ! D96 D(14,9,11,12) 179.7621 estimate D2E/DX2 ! ! D97 D(14,9,11,13) 0.3597 estimate D2E/DX2 ! ! D98 D(3,9,14,7) -26.4061 estimate D2E/DX2 ! ! D99 D(3,9,14,15) -123.3581 estimate D2E/DX2 ! ! D100 D(3,9,14,16) 56.7571 estimate D2E/DX2 ! ! D101 D(5,9,14,7) -7.0258 estimate D2E/DX2 ! ! D102 D(5,9,14,15) -103.9778 estimate D2E/DX2 ! ! D103 D(5,9,14,16) 76.1375 estimate D2E/DX2 ! ! D104 D(10,9,14,7) 96.8541 estimate D2E/DX2 ! ! D105 D(10,9,14,15) -0.0979 estimate D2E/DX2 ! ! D106 D(10,9,14,16) -179.9826 estimate D2E/DX2 ! ! D107 D(11,9,14,7) -83.2687 estimate D2E/DX2 ! ! D108 D(11,9,14,15) 179.7793 estimate D2E/DX2 ! ! D109 D(11,9,14,16) -0.1054 estimate D2E/DX2 ! -------------------------------------------------------------------------------- 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.998139 1.975138 -2.064750 2 1 0 2.622365 2.849673 -2.014370 3 6 0 0.862116 1.944841 -1.269023 4 1 0 0.612461 2.757634 -0.620705 5 1 0 0.205151 1.095719 -1.276551 6 6 0 2.381073 0.953088 -2.923012 7 1 0 3.268781 1.027922 -3.520380 8 1 0 1.796633 0.056744 -3.014766 9 6 0 2.258753 -0.310711 -0.666886 10 1 0 1.616471 -1.166446 -0.777333 11 6 0 1.869961 0.679681 0.222118 12 1 0 0.959162 0.604330 0.778907 13 1 0 2.469541 1.557469 0.370073 14 6 0 3.423160 -0.271696 -1.421689 15 1 0 3.680488 -1.066963 -2.094014 16 1 0 4.102428 0.557311 -1.352500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075643 0.000000 3 C 1.387317 2.114885 0.000000 4 H 2.148877 2.447547 1.069242 0.000000 5 H 2.146962 3.076306 1.073624 1.832485 0.000000 6 C 1.388465 2.116810 2.454889 3.418332 2.732364 7 H 2.151884 2.450448 3.420728 4.296051 3.798052 8 H 2.150202 3.079460 2.736028 3.798500 2.575592 9 C 2.692034 3.454845 2.720418 3.482406 2.562619 10 H 3.416528 4.321030 3.238969 4.053514 2.712643 11 C 2.631426 3.205753 2.199973 2.570904 2.278308 12 H 3.323398 3.950975 2.449573 2.591493 2.243859 13 H 2.514961 2.716379 2.328198 2.422970 2.837612 14 C 2.737238 3.276505 3.390470 4.209329 3.499496 15 H 3.476425 4.057833 4.206518 5.119666 4.174136 16 H 2.635444 2.807772 3.525880 4.190086 3.935025 6 7 8 9 10 6 C 0.000000 7 H 1.072602 0.000000 8 H 1.073975 1.834681 0.000000 9 C 2.588871 3.309762 2.420975 0.000000 10 H 3.111428 3.881970 2.556318 1.075643 0.000000 11 C 3.198098 4.010519 3.297097 1.386494 2.114556 12 H 3.980913 4.898739 3.923412 2.148617 2.447363 13 H 3.349255 4.006847 3.763258 2.147047 3.076359 14 C 2.200003 2.473327 2.300296 1.388198 2.116578 15 H 2.540930 2.567600 2.378952 2.151730 2.450248 16 H 2.363516 2.369841 2.886241 2.150038 3.079308 11 12 13 14 15 11 C 0.000000 12 H 1.070162 0.000000 13 H 1.073265 1.832175 0.000000 14 C 2.453497 3.417796 2.732333 0.000000 15 H 3.419538 4.295639 3.798126 1.072701 0.000000 16 H 2.734649 3.798056 2.575634 1.073985 1.834704 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 0.982585 -0.882281 0.309149 2 1 0 1.285248 -1.202664 1.290351 3 6 0 1.663053 0.183470 -0.261625 4 1 0 2.458879 0.678204 0.253330 5 1 0 1.400750 0.547349 -1.237053 6 6 0 -0.060889 -1.563756 -0.302888 7 1 0 -0.552289 -2.385084 0.181282 8 1 0 -0.405421 -1.288242 -1.282077 9 6 0 -0.971355 0.859680 -0.319130 10 1 0 -1.248297 1.124754 -1.324141 11 6 0 0.050945 1.578547 0.281284 12 1 0 0.556049 2.368469 -0.234603 13 1 0 0.371735 1.355483 1.280901 14 6 0 -1.662345 -0.177634 0.292105 15 1 0 -2.449208 -0.700828 -0.215637 16 1 0 -1.429413 -0.485598 1.294275 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5254928 3.9415586 2.4402086 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 230.7153324533 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) = -231.575175654 A.U. after 14 cycles Convg = 0.1545D-08 -V/T = 2.0017 ********************************************************************** 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 -- -11.17566 -11.17288 -11.16760 -11.16596 -11.15654 Alpha occ. eigenvalues -- -11.15527 -1.09822 -1.02964 -0.95361 -0.87276 Alpha occ. eigenvalues -- -0.76502 -0.75253 -0.65677 -0.64066 -0.61575 Alpha occ. eigenvalues -- -0.58217 -0.54069 -0.52070 -0.50594 -0.49944 Alpha occ. eigenvalues -- -0.47422 -0.30142 -0.27645 Alpha virt. eigenvalues -- 0.13306 0.18567 0.27013 0.27994 0.28595 Alpha virt. eigenvalues -- 0.29459 0.32973 0.35059 0.36893 0.37318 Alpha virt. eigenvalues -- 0.38612 0.39358 0.42061 0.52950 0.55669 Alpha virt. eigenvalues -- 0.57950 0.60250 0.88211 0.89625 0.92344 Alpha virt. eigenvalues -- 0.93635 0.97508 1.00839 1.02806 1.05673 Alpha virt. eigenvalues -- 1.06197 1.08356 1.12295 1.16563 1.18627 Alpha virt. eigenvalues -- 1.22294 1.29197 1.31453 1.31753 1.34564 Alpha virt. eigenvalues -- 1.36334 1.37092 1.41697 1.42434 1.43043 Alpha virt. eigenvalues -- 1.48914 1.55723 1.62400 1.64228 1.72090 Alpha virt. eigenvalues -- 1.76332 1.83533 2.11189 2.17807 2.27226 Alpha virt. eigenvalues -- 2.72201 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.316398 0.404806 0.449729 -0.046666 -0.050259 0.451240 2 H 0.404806 0.454158 -0.039157 -0.001275 0.001837 -0.038155 3 C 0.449729 -0.039157 5.349920 0.391793 0.401073 -0.093058 4 H -0.046666 -0.001275 0.391793 0.454579 -0.020663 0.002328 5 H -0.050259 0.001837 0.401073 -0.020663 0.454132 0.001836 6 C 0.451240 -0.038155 -0.093058 0.002328 0.001836 5.369239 7 H -0.046376 -0.001313 0.002345 -0.000044 0.000003 0.392273 8 H -0.050560 0.001831 0.001762 0.000008 0.001337 0.403196 9 C -0.069938 0.000426 -0.042201 0.000959 -0.005975 -0.061113 10 H 0.000547 0.000003 0.000315 -0.000007 0.000596 0.000189 11 C -0.054817 0.000394 0.042515 -0.003713 -0.018001 -0.019337 12 H 0.000973 -0.000013 -0.007075 -0.000366 -0.001386 0.000168 13 H -0.006729 0.000458 -0.016025 -0.000618 0.001281 0.000625 14 C -0.039809 0.000231 -0.010654 0.000031 0.000327 0.049333 15 H 0.000899 -0.000006 0.000039 0.000000 -0.000001 -0.004998 16 H -0.004011 0.000489 0.000318 0.000001 0.000018 -0.014009 7 8 9 10 11 12 1 C -0.046376 -0.050560 -0.069938 0.000547 -0.054817 0.000973 2 H -0.001313 0.001831 0.000426 0.000003 0.000394 -0.000013 3 C 0.002345 0.001762 -0.042201 0.000315 0.042515 -0.007075 4 H -0.000044 0.000008 0.000959 -0.000007 -0.003713 -0.000366 5 H 0.000003 0.001337 -0.005975 0.000596 -0.018001 -0.001386 6 C 0.392273 0.403196 -0.061113 0.000189 -0.019337 0.000168 7 H 0.455966 -0.020467 0.000960 -0.000009 0.000152 0.000000 8 H -0.020467 0.459090 -0.009440 0.000617 0.000635 -0.000007 9 C 0.000960 -0.009440 5.333167 0.404423 0.455517 -0.047367 10 H -0.000009 0.000617 0.404423 0.454186 -0.038430 -0.001309 11 C 0.000152 0.000635 0.455517 -0.038430 5.370241 0.393579 12 H 0.000000 -0.000007 -0.047367 -0.001309 0.393579 0.457984 13 H -0.000003 0.000030 -0.050686 0.001854 0.401827 -0.020368 14 C -0.005601 -0.019442 0.446931 -0.039267 -0.093456 0.002375 15 H -0.000421 -0.000576 -0.047044 -0.001247 0.002346 -0.000045 16 H -0.000898 0.001245 -0.049521 0.001818 0.001693 0.000003 13 14 15 16 1 C -0.006729 -0.039809 0.000899 -0.004011 2 H 0.000458 0.000231 -0.000006 0.000489 3 C -0.016025 -0.010654 0.000039 0.000318 4 H -0.000618 0.000031 0.000000 0.000001 5 H 0.001281 0.000327 -0.000001 0.000018 6 C 0.000625 0.049333 -0.004998 -0.014009 7 H -0.000003 -0.005601 -0.000421 -0.000898 8 H 0.000030 -0.019442 -0.000576 0.001245 9 C -0.050686 0.446931 -0.047044 -0.049521 10 H 0.001854 -0.039267 -0.001247 0.001818 11 C 0.401827 -0.093456 0.002346 0.001693 12 H -0.020368 0.002375 -0.000045 0.000003 13 H 0.454763 0.001636 0.000006 0.001355 14 C 0.001636 5.345683 0.391284 0.398325 15 H 0.000006 0.391284 0.455232 -0.020366 16 H 0.001355 0.398325 -0.020366 0.449581 Mulliken atomic charges: 1 1 C -0.255427 2 H 0.215285 3 C -0.431638 4 H 0.223655 5 H 0.233847 6 C -0.439758 7 H 0.223434 8 H 0.230740 9 C -0.259097 10 H 0.215722 11 C -0.441145 12 H 0.222855 13 H 0.230594 14 C -0.427925 15 H 0.224898 16 H 0.233960 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.040142 3 C 0.025864 6 C 0.014416 9 C -0.043375 11 C 0.012304 14 C 0.030933 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 574.2591 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0492 Y= -0.0221 Z= 0.0280 Tot= 0.0608 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.2689 YY= -40.8212 ZZ= -37.1364 XY= 5.6121 XZ= 2.4336 YZ= -2.5683 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8600 YY= -1.4124 ZZ= 2.2724 XY= 5.6121 XZ= 2.4336 YZ= -2.5683 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0356 YYY= -0.5513 ZZZ= 0.2205 XYY= 0.2439 XXY= -0.2155 XXZ= 0.3932 XZZ= -0.2610 YZZ= 0.2414 YYZ= 0.1502 XYZ= -0.2069 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -369.7801 YYYY= -339.0783 ZZZZ= -90.3026 XXXY= 24.6077 XXXZ= 14.2883 YYYX= 22.7290 YYYZ= -13.7219 ZZZX= 4.9887 ZZZY= -5.4020 XXYY= -120.6111 XXZZ= -76.0416 YYZZ= -70.9324 XXYZ= -3.1762 YYXZ= 3.2634 ZZXY= 2.6764 N-N= 2.307153324533D+02 E-N=-9.996070870333D+02 KE= 2.311858936434D+02 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 -0.029548144 0.021493800 -0.042575525 2 1 0.000923960 -0.000206774 0.000873343 3 6 0.031978790 -0.027160173 0.008845405 4 1 -0.003388255 0.003744371 -0.002606356 5 1 -0.010983177 0.013636845 -0.015905087 6 6 0.011212828 -0.007757762 0.032359753 7 1 -0.005734712 0.004108066 -0.007148928 8 1 -0.008506864 0.013094614 -0.017933920 9 6 0.029946386 -0.023922999 0.048669977 10 1 -0.000673805 -0.000005151 -0.001155358 11 6 -0.005896007 0.008180340 -0.032622074 12 1 0.004421820 -0.004970836 0.008666347 13 1 0.007587837 -0.012006375 0.015909840 14 6 -0.032199316 0.025850713 -0.013381453 15 1 0.003080550 -0.002426897 0.005011829 16 1 0.007778109 -0.011651781 0.012992209 ------------------------------------------------------------------- Cartesian Forces: Max 0.048669977 RMS 0.017881935 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010688498 RMS 0.002961840 Search for a local minimum. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01965 0.01996 0.02452 0.02753 0.03393 Eigenvalues --- 0.03785 0.03794 0.04163 0.04181 0.04208 Eigenvalues --- 0.04614 0.04733 0.04908 0.05122 0.05306 Eigenvalues --- 0.05696 0.05959 0.06040 0.06248 0.06458 Eigenvalues --- 0.06731 0.08379 0.08715 0.09302 0.09907 Eigenvalues --- 0.10172 0.25780 0.26251 0.26851 0.27297 Eigenvalues --- 0.27879 0.28984 0.29949 0.30030 0.31603 Eigenvalues --- 0.32137 0.32159 0.32742 0.36526 0.36526 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.89930055D-02 EMin= 1.96513450D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.746 Iteration 1 RMS(Cart)= 0.01278728 RMS(Int)= 0.00035027 Iteration 2 RMS(Cart)= 0.00018181 RMS(Int)= 0.00027813 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00027813 Iteration 1 RMS(Cart)= 0.00001035 RMS(Int)= 0.00004248 Iteration 2 RMS(Cart)= 0.00000829 RMS(Int)= 0.00004574 Iteration 3 RMS(Cart)= 0.00000664 RMS(Int)= 0.00005232 Iteration 4 RMS(Cart)= 0.00000532 RMS(Int)= 0.00005933 Iteration 5 RMS(Cart)= 0.00000426 RMS(Int)= 0.00006572 Iteration 6 RMS(Cart)= 0.00000341 RMS(Int)= 0.00007118 Iteration 7 RMS(Cart)= 0.00000273 RMS(Int)= 0.00007574 Iteration 8 RMS(Cart)= 0.00000219 RMS(Int)= 0.00007949 Iteration 9 RMS(Cart)= 0.00000175 RMS(Int)= 0.00008254 Iteration 10 RMS(Cart)= 0.00000140 RMS(Int)= 0.00008502 Iteration 11 RMS(Cart)= 0.00000112 RMS(Int)= 0.00008702 Iteration 12 RMS(Cart)= 0.00000090 RMS(Int)= 0.00008863 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03267 0.00041 0.00000 0.00079 0.00079 2.03346 R2 2.62165 -0.01069 0.00000 -0.01944 -0.01915 2.60250 R3 2.62382 -0.00978 0.00000 -0.01957 -0.01949 2.60432 R4 5.08721 0.00632 0.00000 0.07612 0.07584 5.16305 R5 4.97268 0.00040 0.00000 0.05158 0.05126 5.02393 R6 4.75259 0.00574 0.00000 0.11533 0.11478 4.86736 R7 5.17263 -0.00451 0.00000 0.00566 0.00550 5.17813 R8 4.98027 0.00162 0.00000 0.06508 0.06467 5.04494 R9 2.02057 0.00155 0.00000 0.00500 0.00510 2.02567 R10 2.02886 -0.00380 0.00000 -0.00594 -0.00540 2.02346 R11 5.14085 -0.00446 0.00000 0.00789 0.00775 5.14859 R12 4.15735 -0.00068 0.00000 0.00000 0.00004 4.15738 R13 4.62902 0.00401 0.00000 0.04328 0.04319 4.67221 R14 4.39966 0.00214 0.00000 0.04934 0.04915 4.44880 R15 4.85830 0.00137 0.00000 0.01560 0.01550 4.87381 R16 4.84265 0.00319 0.00000 0.08209 0.08160 4.92424 R17 4.30538 0.00373 0.00000 0.06066 0.06000 4.36538 R18 2.02692 -0.00159 0.00000 -0.00241 -0.00235 2.02458 R19 2.02952 -0.00383 0.00000 -0.00734 -0.00715 2.02237 R20 4.89226 0.00114 0.00000 0.05896 0.05866 4.95091 R21 4.15740 -0.00099 0.00000 0.00000 0.00003 4.15744 R22 4.80166 0.00073 0.00000 0.01710 0.01690 4.81856 R23 4.46640 0.00186 0.00000 0.04376 0.04327 4.50967 R24 4.67391 0.00327 0.00000 0.04029 0.04018 4.71410 R25 4.57498 0.00698 0.00000 0.12759 0.12709 4.70207 R26 4.34693 0.00205 0.00000 0.05239 0.05217 4.39910 R27 2.03267 0.00053 0.00000 0.00102 0.00102 2.03369 R28 2.62009 -0.01069 0.00000 -0.02176 -0.02174 2.59835 R29 2.62331 -0.01066 0.00000 -0.01964 -0.01937 2.60394 R30 2.02231 -0.00045 0.00000 0.00081 0.00090 2.02321 R31 2.02818 -0.00342 0.00000 -0.00688 -0.00667 2.02151 R32 2.02711 -0.00046 0.00000 0.00029 0.00039 2.02751 R33 2.02954 -0.00309 0.00000 -0.00527 -0.00492 2.02462 A1 2.05567 0.00191 0.00000 0.00332 0.00321 2.05888 A2 2.05711 0.00126 0.00000 0.00069 0.00065 2.05777 A3 2.22668 -0.00111 0.00000 -0.01135 -0.01135 2.21533 A4 1.96906 0.00017 0.00000 -0.00348 -0.00361 1.96545 A5 1.55170 0.00106 0.00000 0.00380 0.00367 1.55537 A6 1.93290 0.00044 0.00000 0.00026 0.00015 1.93305 A7 1.53216 0.00084 0.00000 0.00306 0.00301 1.53517 A8 2.17039 -0.00316 0.00000 -0.00393 -0.00453 2.16587 A9 1.84796 -0.00495 0.00000 -0.02868 -0.02887 1.81909 A10 2.07952 -0.00478 0.00000 -0.03386 -0.03382 2.04570 A11 1.76018 -0.00355 0.00000 -0.01267 -0.01267 1.74750 A12 2.00920 -0.00382 0.00000 -0.02000 -0.01982 1.98938 A13 0.84748 -0.00312 0.00000 -0.01921 -0.01893 0.82855 A14 0.83059 -0.00237 0.00000 -0.01322 -0.01315 0.81743 A15 0.94849 -0.00451 0.00000 -0.01442 -0.01440 0.93409 A16 1.09187 -0.00426 0.00000 -0.01709 -0.01692 1.07495 A17 1.09128 -0.00449 0.00000 -0.01776 -0.01759 1.07369 A18 1.04644 -0.00412 0.00000 -0.01784 -0.01747 1.02897 A19 2.12043 -0.00213 0.00000 -0.00538 -0.00593 2.11449 A20 2.11102 0.00480 0.00000 0.02196 0.02068 2.13169 A21 2.04771 0.00265 0.00000 0.02402 0.02405 2.07176 A22 2.05170 -0.00261 0.00000 -0.01592 -0.01667 2.03503 A23 2.23436 -0.00123 0.00000 0.00117 0.00109 2.23545 A24 1.48903 0.00089 0.00000 0.00894 0.00892 1.49795 A25 1.43115 0.00038 0.00000 0.00485 0.00494 1.43609 A26 1.15632 0.00189 0.00000 0.02626 0.02619 1.18252 A27 1.87111 0.00156 0.00000 0.02465 0.02417 1.89528 A28 0.85115 -0.00241 0.00000 -0.00909 -0.00914 0.84202 A29 0.86554 -0.00165 0.00000 -0.00646 -0.00660 0.85894 A30 0.78556 -0.00179 0.00000 -0.01213 -0.01214 0.77343 A31 2.11901 -0.00150 0.00000 -0.00191 -0.00232 2.11669 A32 2.11423 0.00300 0.00000 0.01349 0.01264 2.12687 A33 2.12301 0.00086 0.00000 0.00628 0.00626 2.12927 A34 2.04995 -0.00151 0.00000 -0.01169 -0.01252 2.03742 A35 2.16339 0.00003 0.00000 0.01077 0.01080 2.17419 A36 1.38364 0.00260 0.00000 0.02192 0.02198 1.40562 A37 1.34795 0.00207 0.00000 0.01929 0.01932 1.36728 A38 1.20537 0.00137 0.00000 0.02139 0.02164 1.22701 A39 1.88951 0.00110 0.00000 0.02209 0.02198 1.91149 A40 0.86550 -0.00289 0.00000 -0.01216 -0.01211 0.85339 A41 0.89386 -0.00211 0.00000 -0.01172 -0.01172 0.88213 A42 0.76358 -0.00151 0.00000 -0.00912 -0.00911 0.75447 A43 0.84045 -0.00253 0.00000 -0.01370 -0.01362 0.82682 A44 0.86197 -0.00325 0.00000 -0.02021 -0.01992 0.84205 A45 2.17050 -0.00091 0.00000 -0.01023 -0.01021 2.16029 A46 0.96017 -0.00455 0.00000 -0.01531 -0.01526 0.94491 A47 1.11687 -0.00479 0.00000 -0.01973 -0.01957 1.09730 A48 1.90745 0.00040 0.00000 0.00051 0.00034 1.90779 A49 1.86186 -0.00498 0.00000 -0.02983 -0.02999 1.83187 A50 1.11811 -0.00449 0.00000 -0.01876 -0.01851 1.09960 A51 1.08491 -0.00450 0.00000 -0.02063 -0.02020 1.06471 A52 1.50443 0.00093 0.00000 0.00312 0.00310 1.50753 A53 2.12633 -0.00519 0.00000 -0.03689 -0.03684 2.08949 A54 1.90402 0.00028 0.00000 -0.00225 -0.00237 1.90165 A55 1.79602 -0.00358 0.00000 -0.01538 -0.01538 1.78064 A56 1.47785 0.00130 0.00000 0.00552 0.00543 1.48328 A57 2.04866 -0.00402 0.00000 -0.02305 -0.02290 2.02576 A58 2.05632 0.00131 0.00000 0.00216 0.00210 2.05842 A59 2.05712 0.00154 0.00000 0.00105 0.00086 2.05799 A60 2.16973 -0.00285 0.00000 -0.00313 -0.00375 2.16598 A61 0.85133 -0.00256 0.00000 -0.01072 -0.01069 0.84064 A62 0.89442 -0.00213 0.00000 -0.01084 -0.01086 0.88356 A63 2.12737 0.00010 0.00000 0.01215 0.01219 2.13955 A64 0.76605 -0.00149 0.00000 -0.00944 -0.00943 0.75661 A65 2.09937 0.00139 0.00000 0.00909 0.00909 2.10847 A66 1.38084 0.00240 0.00000 0.02219 0.02224 1.40308 A67 1.22111 0.00107 0.00000 0.02058 0.02073 1.24184 A68 1.30072 0.00206 0.00000 0.01914 0.01924 1.31996 A69 1.92789 0.00058 0.00000 0.01921 0.01905 1.94694 A70 2.11994 -0.00150 0.00000 -0.00338 -0.00390 2.11605 A71 2.11291 0.00317 0.00000 0.01373 0.01300 2.12592 A72 2.05028 -0.00161 0.00000 -0.00973 -0.01062 2.03966 A73 0.84577 -0.00237 0.00000 -0.00833 -0.00835 0.83742 A74 0.86581 -0.00155 0.00000 -0.00588 -0.00606 0.85976 A75 2.19714 -0.00065 0.00000 0.00411 0.00401 2.20115 A76 0.78581 -0.00201 0.00000 -0.01327 -0.01326 0.77255 A77 2.00841 0.00268 0.00000 0.02608 0.02618 2.03460 A78 1.44315 0.00133 0.00000 0.01109 0.01102 1.45418 A79 1.25407 0.00140 0.00000 0.02039 0.02026 1.27434 A80 1.41154 0.00076 0.00000 0.00583 0.00599 1.41752 A81 1.96235 0.00082 0.00000 0.01709 0.01664 1.97899 A82 2.11901 -0.00170 0.00000 -0.00295 -0.00354 2.11547 A83 2.11435 0.00412 0.00000 0.01650 0.01538 2.12973 A84 2.04982 -0.00243 0.00000 -0.01367 -0.01436 2.03546 D1 -0.00621 0.00356 0.00000 0.03935 0.03939 0.03317 D2 -3.13760 -0.00374 0.00000 -0.03982 -0.04050 3.10508 D3 -1.78727 0.00181 0.00000 0.01317 0.01343 -1.77384 D4 3.13751 -0.00057 0.00000 -0.00296 -0.00306 3.13444 D5 0.00612 -0.00787 0.00000 -0.08213 -0.08295 -0.07683 D6 1.35645 -0.00232 0.00000 -0.02914 -0.02902 1.32744 D7 2.16642 0.00136 0.00000 0.01810 0.01815 2.18458 D8 -0.96496 -0.00594 0.00000 -0.06107 -0.06173 -1.02670 D9 0.38537 -0.00039 0.00000 -0.00808 -0.00780 0.37757 D10 1.81088 0.00276 0.00000 0.02264 0.02273 1.83362 D11 -1.32050 -0.00454 0.00000 -0.05654 -0.05715 -1.37766 D12 0.02983 0.00101 0.00000 -0.00354 -0.00322 0.02661 D13 -0.00175 -0.00361 0.00000 -0.03351 -0.03357 -0.03532 D14 -3.14132 0.00336 0.00000 0.03772 0.03800 -3.10331 D15 1.68951 -0.00052 0.00000 -0.00065 -0.00073 1.68877 D16 3.13771 0.00053 0.00000 0.00883 0.00886 -3.13662 D17 -0.00185 0.00749 0.00000 0.08006 0.08043 0.07857 D18 -1.45421 0.00362 0.00000 0.04170 0.04169 -1.41252 D19 -2.15252 -0.00186 0.00000 -0.01989 -0.01988 -2.17240 D20 0.99110 0.00511 0.00000 0.05134 0.05169 1.04279 D21 -0.46126 0.00123 0.00000 0.01298 0.01296 -0.44831 D22 -1.79847 -0.00324 0.00000 -0.02580 -0.02584 -1.82431 D23 1.34515 0.00372 0.00000 0.04543 0.04573 1.39089 D24 -0.10721 -0.00015 0.00000 0.00707 0.00700 -0.10021 D25 2.40378 0.00083 0.00000 -0.00194 -0.00208 2.40170 D26 -2.36652 -0.00143 0.00000 -0.00607 -0.00574 -2.37226 D27 -3.11259 -0.00003 0.00000 -0.00039 -0.00040 -3.11299 D28 1.62476 0.00222 0.00000 0.00407 0.00359 1.62836 D29 3.13765 -0.00004 0.00000 -0.00006 -0.00007 3.13759 D30 2.39158 0.00137 0.00000 0.00561 0.00528 2.39685 D31 3.09737 0.00023 0.00000 0.00253 0.00249 3.09986 D32 -1.67293 -0.00202 0.00000 -0.00160 -0.00117 -1.67410 D33 -2.41900 -0.00062 0.00000 0.00408 0.00417 -2.41483 D34 1.42261 0.00023 0.00000 -0.00161 -0.00161 1.42099 D35 2.44028 0.00033 0.00000 -0.00461 -0.00459 2.43569 D36 1.99470 0.00034 0.00000 0.00308 0.00322 1.99793 D37 -2.65010 -0.00052 0.00000 -0.01114 -0.01108 -2.66119 D38 -1.63243 -0.00042 0.00000 -0.01414 -0.01406 -1.64649 D39 -2.07801 -0.00040 0.00000 -0.00645 -0.00625 -2.08426 D40 -3.11779 -0.00069 0.00000 -0.00336 -0.00332 -3.12111 D41 -2.10012 -0.00059 0.00000 -0.00636 -0.00630 -2.10641 D42 -2.54569 -0.00058 0.00000 0.00133 0.00152 -2.54418 D43 2.72448 -0.00130 0.00000 -0.00536 -0.00522 2.71926 D44 -2.54103 -0.00119 0.00000 -0.00836 -0.00820 -2.54923 D45 -2.98661 -0.00118 0.00000 -0.00066 -0.00038 -2.98699 D46 -1.40383 -0.00072 0.00000 -0.00296 -0.00304 -1.40686 D47 -2.46707 0.00016 0.00000 0.00870 0.00856 -2.45851 D48 -1.95681 -0.00005 0.00000 -0.00232 -0.00239 -1.95919 D49 2.63219 0.00011 0.00000 0.01317 0.01294 2.64513 D50 1.56895 0.00099 0.00000 0.02483 0.02453 1.59349 D51 2.07922 0.00079 0.00000 0.01381 0.01359 2.09280 D52 3.06760 0.00031 0.00000 0.00464 0.00467 3.07227 D53 2.00436 0.00119 0.00000 0.01630 0.01627 2.02063 D54 2.51462 0.00098 0.00000 0.00528 0.00532 2.51994 D55 -2.75281 0.00051 0.00000 0.00148 0.00146 -2.75135 D56 2.46713 0.00139 0.00000 0.01314 0.01306 2.48019 D57 2.97739 0.00119 0.00000 0.00213 0.00211 2.97951 D58 -2.51154 -0.00093 0.00000 -0.00462 -0.00459 -2.51613 D59 -2.97452 -0.00106 0.00000 -0.00155 -0.00147 -2.97598 D60 2.02184 0.00002 0.00000 0.00201 0.00210 2.02393 D61 -2.01955 -0.00120 0.00000 -0.01677 -0.01655 -2.03611 D62 -3.11552 -0.00046 0.00000 -0.00391 -0.00391 -3.11943 D63 2.70469 -0.00059 0.00000 -0.00083 -0.00079 2.70390 D64 1.41786 0.00048 0.00000 0.00273 0.00277 1.42063 D65 -2.62353 -0.00074 0.00000 -0.01605 -0.01587 -2.63941 D66 -2.05509 -0.00096 0.00000 -0.01326 -0.01322 -2.06830 D67 -2.51806 -0.00109 0.00000 -0.01018 -0.01009 -2.52815 D68 2.47829 -0.00001 0.00000 -0.00662 -0.00653 2.47176 D69 -1.56310 -0.00123 0.00000 -0.02540 -0.02518 -1.58828 D70 1.94842 0.00094 0.00000 -0.00044 -0.00039 1.94803 D71 1.06972 -0.00007 0.00000 -0.00504 -0.00442 1.06529 D72 2.54978 0.00076 0.00000 0.00119 0.00109 2.55087 D73 2.98421 0.00126 0.00000 0.00380 0.00350 2.98772 D74 -1.97713 0.00006 0.00000 -0.00010 -0.00025 -1.97737 D75 2.10922 0.00048 0.00000 0.00765 0.00748 2.11670 D76 3.06972 0.00058 0.00000 0.00415 0.00426 3.07398 D77 -2.77903 0.00109 0.00000 0.00675 0.00667 -2.77236 D78 -1.45719 -0.00011 0.00000 0.00285 0.00292 -1.45426 D79 2.62916 0.00030 0.00000 0.01061 0.01065 2.63981 D80 2.06096 0.00041 0.00000 0.00582 0.00588 2.06684 D81 2.49539 0.00092 0.00000 0.00842 0.00830 2.50369 D82 -2.46595 -0.00028 0.00000 0.00452 0.00455 -2.46140 D83 1.62040 0.00013 0.00000 0.01228 0.01227 1.63267 D84 -2.01998 0.00066 0.00000 0.00898 0.00933 -2.01065 D85 -1.05666 0.00126 0.00000 0.01011 0.00981 -1.04686 D86 0.41646 -0.00106 0.00000 -0.01065 -0.01057 0.40589 D87 2.08846 0.00212 0.00000 0.02302 0.02301 2.11147 D88 -1.04270 -0.00483 0.00000 -0.04901 -0.04935 -1.09205 D89 0.04823 0.00048 0.00000 -0.00340 -0.00333 0.04491 D90 1.72023 0.00366 0.00000 0.03027 0.03025 1.75048 D91 -1.41093 -0.00329 0.00000 -0.04176 -0.04210 -1.45303 D92 -1.67829 0.00049 0.00000 0.00238 0.00254 -1.67575 D93 -0.00630 0.00366 0.00000 0.03605 0.03612 0.02983 D94 -3.13746 -0.00328 0.00000 -0.03597 -0.03623 3.10950 D95 1.46544 -0.00390 0.00000 -0.04334 -0.04336 1.42208 D96 3.13744 -0.00072 0.00000 -0.00966 -0.00978 3.12766 D97 0.00628 -0.00767 0.00000 -0.08169 -0.08213 -0.07586 D98 -0.46087 0.00101 0.00000 0.01105 0.01086 -0.45002 D99 -2.15301 -0.00158 0.00000 -0.01921 -0.01929 -2.17230 D100 0.99060 0.00586 0.00000 0.05721 0.05769 1.04829 D101 -0.12262 -0.00033 0.00000 0.00841 0.00801 -0.11461 D102 -1.81476 -0.00293 0.00000 -0.02185 -0.02213 -1.83689 D103 1.32885 0.00452 0.00000 0.05457 0.05485 1.38370 D104 1.69042 -0.00150 0.00000 -0.01226 -0.01239 1.67804 D105 -0.00171 -0.00409 0.00000 -0.04251 -0.04253 -0.04424 D106 -3.14129 0.00335 0.00000 0.03391 0.03445 -3.10684 D107 -1.45331 0.00289 0.00000 0.03348 0.03351 -1.41980 D108 3.13774 0.00030 0.00000 0.00323 0.00336 3.14110 D109 -0.00184 0.00774 0.00000 0.07965 0.08035 0.07851 Item Value Threshold Converged? Maximum Force 0.010851 0.000450 NO RMS Force 0.002970 0.000300 NO Maximum Displacement 0.069413 0.001800 NO RMS Displacement 0.012826 0.001200 NO Predicted change in Energy=-1.045723D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.989742 1.982910 -2.086694 2 1 0 2.613997 2.857882 -2.035310 3 6 0 0.876758 1.935193 -1.276985 4 1 0 0.620912 2.756278 -0.637127 5 1 0 0.192099 1.112179 -1.297799 6 6 0 2.379357 0.961066 -2.925342 7 1 0 3.257475 1.044738 -3.533386 8 1 0 1.788785 0.077539 -3.051498 9 6 0 2.268368 -0.319526 -0.642429 10 1 0 1.626957 -1.176556 -0.753149 11 6 0 1.873841 0.672799 0.223733 12 1 0 0.971209 0.586438 0.792998 13 1 0 2.477449 1.537608 0.402897 14 6 0 3.408375 -0.262955 -1.414388 15 1 0 3.672465 -1.065637 -2.075519 16 1 0 4.108891 0.543778 -1.334883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076063 0.000000 3 C 1.377185 2.108177 0.000000 4 H 2.138467 2.436725 1.071940 0.000000 5 H 2.147568 3.075223 1.070768 1.823028 0.000000 6 C 1.378149 2.108346 2.433887 3.398653 2.730536 7 H 2.140147 2.438398 3.398833 4.274243 3.794592 8 H 2.145150 3.073097 2.726090 3.790614 2.587537 9 C 2.732169 3.486474 2.724518 3.489228 2.605798 10 H 3.448504 4.346824 3.243483 4.061129 2.755679 11 C 2.658552 3.228884 2.199992 2.579107 2.310059 12 H 3.358596 3.982152 2.472426 2.622245 2.292345 13 H 2.575698 2.776081 2.354206 2.452251 2.880309 14 C 2.740151 3.279666 3.355565 4.182087 3.499860 15 H 3.482143 4.063985 4.178350 5.097841 4.178597 16 H 2.669666 2.842602 3.519385 4.189035 3.957994 6 7 8 9 10 6 C 0.000000 7 H 1.071359 0.000000 8 H 1.070192 1.823388 0.000000 9 C 2.619910 3.346219 2.488227 0.000000 10 H 3.139101 3.914391 2.623232 1.076182 0.000000 11 C 3.202393 4.021035 3.329971 1.374990 2.106031 12 H 3.993655 4.914738 3.963276 2.136315 2.434897 13 H 3.379231 4.042980 3.812992 2.141347 3.070256 14 C 2.200021 2.494592 2.327904 1.377946 2.108400 15 H 2.549873 2.598322 2.409904 2.140541 2.438251 16 H 2.386416 2.410246 2.923532 2.147629 3.075379 11 12 13 14 15 11 C 0.000000 12 H 1.070637 0.000000 13 H 1.069737 1.823639 0.000000 14 C 2.431845 3.396144 2.722348 0.000000 15 H 3.397612 4.272531 3.787809 1.072910 0.000000 16 H 2.727889 3.791403 2.582476 1.071383 1.824617 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 1.140775 -0.705666 0.304209 2 1 0 1.494580 -0.961708 1.287661 3 6 0 1.588245 0.469472 -0.257449 4 1 0 2.291418 1.096157 0.254282 5 1 0 1.305283 0.772955 -1.244553 6 6 0 0.232980 -1.551826 -0.295137 7 1 0 -0.087810 -2.454010 0.185454 8 1 0 -0.134096 -1.376904 -1.285071 9 6 0 -1.126966 0.687402 -0.313410 10 1 0 -1.446700 0.894042 -1.320008 11 6 0 -0.245010 1.562955 0.274941 12 1 0 0.093761 2.439006 -0.238901 13 1 0 0.090722 1.433241 1.282311 14 6 0 -1.588638 -0.463964 0.286549 15 1 0 -2.277907 -1.114751 -0.215965 16 1 0 -1.337564 -0.718265 1.296576 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5487576 3.9178839 2.4328322 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 230.8633909165 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) = -231.587653348 A.U. after 13 cycles Convg = 0.6393D-08 -V/T = 2.0013 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 -0.022099045 0.021446640 -0.035090676 2 1 0.000592449 -0.000456015 0.001078043 3 6 0.020978558 -0.019816094 0.016195756 4 1 -0.002371442 0.002171528 -0.002793598 5 1 -0.009070676 0.009667988 -0.014797311 6 6 0.015204324 -0.012912940 0.023817984 7 1 -0.003862881 0.003744867 -0.006680803 8 1 -0.009255066 0.009686928 -0.014430005 9 6 0.022481104 -0.024567606 0.038745689 10 1 -0.000411711 0.000316520 -0.000999457 11 6 -0.011888428 0.013589919 -0.022652637 12 1 0.003676617 -0.004187352 0.007517682 13 1 0.008377730 -0.008805955 0.013009744 14 6 -0.021447498 0.020521685 -0.019106596 15 1 0.002474044 -0.002183090 0.004067234 16 1 0.006621921 -0.008217022 0.012118951 ------------------------------------------------------------------- Cartesian Forces: Max 0.038745689 RMS 0.014792231 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006621174 RMS 0.001948530 Search for a local minimum. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.25D-02 DEPred=-1.05D-02 R= 1.19D+00 SS= 1.41D+00 RLast= 4.05D-01 DXNew= 5.0454D-01 1.2151D+00 Trust test= 1.19D+00 RLast= 4.05D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.597 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.02452211 RMS(Int)= 0.00335383 Iteration 2 RMS(Cart)= 0.00200587 RMS(Int)= 0.00161364 Iteration 3 RMS(Cart)= 0.00000444 RMS(Int)= 0.00161362 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00161362 Iteration 1 RMS(Cart)= 0.00006336 RMS(Int)= 0.00025357 Iteration 2 RMS(Cart)= 0.00005076 RMS(Int)= 0.00027302 Iteration 3 RMS(Cart)= 0.00004066 RMS(Int)= 0.00031230 Iteration 4 RMS(Cart)= 0.00003257 RMS(Int)= 0.00035417 Iteration 5 RMS(Cart)= 0.00002609 RMS(Int)= 0.00039227 Iteration 6 RMS(Cart)= 0.00002090 RMS(Int)= 0.00042492 Iteration 7 RMS(Cart)= 0.00001674 RMS(Int)= 0.00045215 Iteration 8 RMS(Cart)= 0.00001341 RMS(Int)= 0.00047453 Iteration 9 RMS(Cart)= 0.00001074 RMS(Int)= 0.00049277 Iteration 10 RMS(Cart)= 0.00000860 RMS(Int)= 0.00050756 Iteration 11 RMS(Cart)= 0.00000689 RMS(Int)= 0.00051951 Iteration 12 RMS(Cart)= 0.00000552 RMS(Int)= 0.00052915 Iteration 13 RMS(Cart)= 0.00000442 RMS(Int)= 0.00053690 Iteration 14 RMS(Cart)= 0.00000354 RMS(Int)= 0.00054314 Iteration 15 RMS(Cart)= 0.00000284 RMS(Int)= 0.00054815 Iteration 16 RMS(Cart)= 0.00000227 RMS(Int)= 0.00055217 Iteration 17 RMS(Cart)= 0.00000182 RMS(Int)= 0.00055540 Iteration 18 RMS(Cart)= 0.00000146 RMS(Int)= 0.00055799 Iteration 19 RMS(Cart)= 0.00000117 RMS(Int)= 0.00056006 Iteration 20 RMS(Cart)= 0.00000094 RMS(Int)= 0.00056173 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03346 0.00002 0.00159 0.00000 0.00159 2.03505 R2 2.60250 -0.00364 -0.03829 0.00000 -0.03614 2.56637 R3 2.60432 -0.00282 -0.03899 0.00000 -0.03842 2.56590 R4 5.16305 0.00535 0.15169 0.00000 0.15011 5.31316 R5 5.02393 0.00177 0.10252 0.00000 0.10059 5.12453 R6 4.86736 0.00515 0.22955 0.00000 0.22613 5.09350 R7 5.17813 -0.00178 0.01101 0.00000 0.01014 5.18827 R8 5.04494 0.00187 0.12934 0.00000 0.12682 5.17176 R9 2.02567 0.00081 0.01020 0.00000 0.01075 2.03642 R10 2.02346 -0.00209 -0.01080 0.00000 -0.00745 2.01601 R11 5.14859 -0.00141 0.01549 0.00000 0.01481 5.16340 R12 4.15738 -0.00153 0.00007 0.00000 0.00000 4.15738 R13 4.67221 0.00256 0.08637 0.00000 0.08559 4.75780 R14 4.44880 0.00189 0.09830 0.00000 0.09697 4.54577 R15 4.87381 -0.00013 0.03100 0.00000 0.03039 4.90420 R16 4.92424 0.00306 0.16319 0.00000 0.16008 5.08433 R17 4.36538 0.00270 0.12000 0.00000 0.11592 4.48130 R18 2.02458 -0.00003 -0.00470 0.00000 -0.00426 2.02032 R19 2.02237 -0.00171 -0.01430 0.00000 -0.01294 2.00943 R20 4.95091 0.00214 0.11731 0.00000 0.11543 5.06634 R21 4.15744 -0.00196 0.00007 0.00000 0.00000 4.15744 R22 4.81856 -0.00028 0.03380 0.00000 0.03262 4.85118 R23 4.50967 0.00130 0.08655 0.00000 0.08363 4.59331 R24 4.71410 0.00200 0.08037 0.00000 0.07948 4.79357 R25 4.70207 0.00592 0.25418 0.00000 0.25107 4.95314 R26 4.39910 0.00179 0.10435 0.00000 0.10296 4.50206 R27 2.03369 0.00010 0.00204 0.00000 0.00204 2.03573 R28 2.59835 -0.00294 -0.04348 0.00000 -0.04308 2.55527 R29 2.60394 -0.00352 -0.03875 0.00000 -0.03681 2.56713 R30 2.02321 0.00014 0.00180 0.00000 0.00242 2.02563 R31 2.02151 -0.00137 -0.01334 0.00000 -0.01187 2.00964 R32 2.02751 0.00014 0.00079 0.00000 0.00141 2.02892 R33 2.02462 -0.00153 -0.00983 0.00000 -0.00762 2.01700 A1 2.05888 0.00097 0.00641 0.00000 0.00563 2.06451 A2 2.05777 0.00064 0.00130 0.00000 0.00101 2.05877 A3 2.21533 -0.00057 -0.02270 0.00000 -0.02265 2.19268 A4 1.96545 -0.00005 -0.00722 0.00000 -0.00790 1.95755 A5 1.55537 0.00046 0.00735 0.00000 0.00660 1.56197 A6 1.93305 0.00022 0.00030 0.00000 -0.00033 1.93273 A7 1.53517 0.00048 0.00602 0.00000 0.00569 1.54086 A8 2.16587 -0.00172 -0.00906 0.00000 -0.01256 2.15330 A9 1.81909 -0.00292 -0.05775 0.00000 -0.05882 1.76027 A10 2.04570 -0.00328 -0.06764 0.00000 -0.06748 1.97823 A11 1.74750 -0.00178 -0.02535 0.00000 -0.02541 1.72210 A12 1.98938 -0.00236 -0.03964 0.00000 -0.03870 1.95069 A13 0.82855 -0.00160 -0.03786 0.00000 -0.03623 0.79232 A14 0.81743 -0.00131 -0.02631 0.00000 -0.02590 0.79153 A15 0.93409 -0.00167 -0.02881 0.00000 -0.02865 0.90544 A16 1.07495 -0.00201 -0.03384 0.00000 -0.03283 1.04212 A17 1.07369 -0.00207 -0.03518 0.00000 -0.03418 1.03951 A18 1.02897 -0.00231 -0.03494 0.00000 -0.03288 0.99609 A19 2.11449 -0.00122 -0.01187 0.00000 -0.01507 2.09942 A20 2.13169 0.00146 0.04136 0.00000 0.03298 2.16467 A21 2.07176 0.00216 0.04811 0.00000 0.04836 2.12012 A22 2.03503 -0.00059 -0.03334 0.00000 -0.03732 1.99771 A23 2.23545 -0.00004 0.00218 0.00000 0.00181 2.23726 A24 1.49795 0.00053 0.01785 0.00000 0.01778 1.51573 A25 1.43609 0.00063 0.00988 0.00000 0.01050 1.44659 A26 1.18252 0.00233 0.05239 0.00000 0.05197 1.23449 A27 1.89528 0.00197 0.04833 0.00000 0.04550 1.94078 A28 0.84202 -0.00079 -0.01827 0.00000 -0.01847 0.82355 A29 0.85894 -0.00065 -0.01320 0.00000 -0.01394 0.84499 A30 0.77343 -0.00069 -0.02427 0.00000 -0.02421 0.74922 A31 2.11669 -0.00085 -0.00464 0.00000 -0.00703 2.10966 A32 2.12687 0.00059 0.02529 0.00000 0.02013 2.14700 A33 2.12927 0.00081 0.01251 0.00000 0.01246 2.14173 A34 2.03742 -0.00010 -0.02505 0.00000 -0.02988 2.00754 A35 2.17419 0.00100 0.02159 0.00000 0.02181 2.19600 A36 1.40562 0.00192 0.04396 0.00000 0.04427 1.44989 A37 1.36728 0.00210 0.03865 0.00000 0.03891 1.40619 A38 1.22701 0.00193 0.04329 0.00000 0.04480 1.27181 A39 1.91149 0.00168 0.04397 0.00000 0.04345 1.95494 A40 0.85339 -0.00114 -0.02423 0.00000 -0.02390 0.82949 A41 0.88213 -0.00111 -0.02345 0.00000 -0.02341 0.85873 A42 0.75447 -0.00046 -0.01822 0.00000 -0.01810 0.73636 A43 0.82682 -0.00151 -0.02725 0.00000 -0.02676 0.80006 A44 0.84205 -0.00176 -0.03984 0.00000 -0.03817 0.80389 A45 2.16029 -0.00039 -0.02042 0.00000 -0.02028 2.14001 A46 0.94491 -0.00179 -0.03052 0.00000 -0.03014 0.91477 A47 1.09730 -0.00235 -0.03915 0.00000 -0.03816 1.05913 A48 1.90779 0.00029 0.00069 0.00000 -0.00025 1.90755 A49 1.83187 -0.00313 -0.05999 0.00000 -0.06099 1.77088 A50 1.09960 -0.00228 -0.03703 0.00000 -0.03562 1.06398 A51 1.06471 -0.00268 -0.04039 0.00000 -0.03795 1.02676 A52 1.50753 0.00065 0.00620 0.00000 0.00601 1.51354 A53 2.08949 -0.00376 -0.07369 0.00000 -0.07351 2.01598 A54 1.90165 0.00015 -0.00474 0.00000 -0.00536 1.89629 A55 1.78064 -0.00192 -0.03076 0.00000 -0.03080 1.74984 A56 1.48328 0.00075 0.01085 0.00000 0.01027 1.49355 A57 2.02576 -0.00261 -0.04580 0.00000 -0.04501 1.98076 A58 2.05842 0.00067 0.00419 0.00000 0.00376 2.06218 A59 2.05799 0.00081 0.00173 0.00000 0.00057 2.05855 A60 2.16598 -0.00162 -0.00750 0.00000 -0.01130 2.15469 A61 0.84064 -0.00104 -0.02137 0.00000 -0.02108 0.81956 A62 0.88356 -0.00125 -0.02171 0.00000 -0.02173 0.86183 A63 2.13955 0.00106 0.02437 0.00000 0.02464 2.16420 A64 0.75661 -0.00054 -0.01886 0.00000 -0.01875 0.73787 A65 2.10847 0.00098 0.01818 0.00000 0.01832 2.12678 A66 1.40308 0.00188 0.04447 0.00000 0.04474 1.44782 A67 1.24184 0.00170 0.04146 0.00000 0.04235 1.28419 A68 1.31996 0.00226 0.03848 0.00000 0.03913 1.35909 A69 1.94694 0.00128 0.03810 0.00000 0.03723 1.98417 A70 2.11605 -0.00081 -0.00779 0.00000 -0.01082 2.10523 A71 2.12592 0.00067 0.02600 0.00000 0.02143 2.14735 A72 2.03966 -0.00015 -0.02125 0.00000 -0.02639 2.01327 A73 0.83742 -0.00072 -0.01670 0.00000 -0.01677 0.82065 A74 0.85976 -0.00065 -0.01211 0.00000 -0.01304 0.84672 A75 2.20115 0.00035 0.00801 0.00000 0.00752 2.20867 A76 0.77255 -0.00072 -0.02652 0.00000 -0.02636 0.74619 A77 2.03460 0.00237 0.05237 0.00000 0.05307 2.08767 A78 1.45418 0.00085 0.02204 0.00000 0.02170 1.47588 A79 1.27434 0.00184 0.04053 0.00000 0.03985 1.31419 A80 1.41752 0.00094 0.01197 0.00000 0.01290 1.43042 A81 1.97899 0.00142 0.03328 0.00000 0.03070 2.00969 A82 2.11547 -0.00104 -0.00709 0.00000 -0.01059 2.10488 A83 2.12973 0.00118 0.03076 0.00000 0.02358 2.15331 A84 2.03546 -0.00055 -0.02873 0.00000 -0.03250 2.00296 D1 0.03317 0.00304 0.07877 0.00000 0.07883 0.11200 D2 3.10508 -0.00323 -0.08100 0.00000 -0.08467 3.02042 D3 -1.77384 0.00155 0.02686 0.00000 0.02831 -1.74553 D4 3.13444 -0.00036 -0.00612 0.00000 -0.00672 3.12772 D5 -0.07683 -0.00662 -0.16590 0.00000 -0.17021 -0.24704 D6 1.32744 -0.00184 -0.05804 0.00000 -0.05724 1.27019 D7 2.18458 0.00162 0.03631 0.00000 0.03647 2.22104 D8 -1.02670 -0.00465 -0.12347 0.00000 -0.12703 -1.15372 D9 0.37757 0.00013 -0.01561 0.00000 -0.01406 0.36351 D10 1.83362 0.00212 0.04547 0.00000 0.04568 1.87930 D11 -1.37766 -0.00414 -0.11431 0.00000 -0.11781 -1.49547 D12 0.02661 0.00064 -0.00645 0.00000 -0.00484 0.02177 D13 -0.03532 -0.00313 -0.06714 0.00000 -0.06743 -0.10275 D14 -3.10331 0.00281 0.07600 0.00000 0.07755 -3.02577 D15 1.68877 -0.00052 -0.00147 0.00000 -0.00199 1.68678 D16 -3.13662 0.00025 0.01771 0.00000 0.01776 -3.11886 D17 0.07857 0.00620 0.16085 0.00000 0.16273 0.24131 D18 -1.41252 0.00286 0.08338 0.00000 0.08319 -1.32933 D19 -2.17240 -0.00210 -0.03976 0.00000 -0.03969 -2.21209 D20 1.04279 0.00384 0.10338 0.00000 0.10529 1.14808 D21 -0.44831 0.00051 0.02591 0.00000 0.02575 -0.42256 D22 -1.82431 -0.00257 -0.05168 0.00000 -0.05181 -1.87611 D23 1.39089 0.00337 0.09146 0.00000 0.09317 1.48406 D24 -0.10021 0.00003 0.01399 0.00000 0.01363 -0.08658 D25 2.40170 0.00054 -0.00417 0.00000 -0.00496 2.39674 D26 -2.37226 -0.00094 -0.01149 0.00000 -0.00958 -2.38184 D27 -3.11299 -0.00005 -0.00080 0.00000 -0.00081 -3.11381 D28 1.62836 0.00145 0.00719 0.00000 0.00449 1.63285 D29 3.13759 -0.00004 -0.00013 0.00000 -0.00013 3.13745 D30 2.39685 0.00085 0.01056 0.00000 0.00863 2.40549 D31 3.09986 0.00018 0.00497 0.00000 0.00469 3.10455 D32 -1.67410 -0.00130 -0.00235 0.00000 0.00007 -1.67403 D33 -2.41483 -0.00041 0.00834 0.00000 0.00884 -2.40599 D34 1.42099 0.00005 -0.00322 0.00000 -0.00328 1.41771 D35 2.43569 0.00040 -0.00918 0.00000 -0.00902 2.42667 D36 1.99793 0.00005 0.00645 0.00000 0.00720 2.00513 D37 -2.66119 -0.00035 -0.02217 0.00000 -0.02189 -2.68308 D38 -1.64649 -0.00001 -0.02812 0.00000 -0.02763 -1.67413 D39 -2.08426 -0.00036 -0.01250 0.00000 -0.01141 -2.09567 D40 -3.12111 -0.00012 -0.00664 0.00000 -0.00640 -3.12751 D41 -2.10641 0.00022 -0.01259 0.00000 -0.01214 -2.11856 D42 -2.54418 -0.00013 0.00303 0.00000 0.00408 -2.54009 D43 2.71926 -0.00047 -0.01044 0.00000 -0.00968 2.70958 D44 -2.54923 -0.00012 -0.01639 0.00000 -0.01543 -2.56466 D45 -2.98699 -0.00047 -0.00076 0.00000 0.00080 -2.98619 D46 -1.40686 -0.00042 -0.00607 0.00000 -0.00643 -1.41330 D47 -2.45851 -0.00010 0.01711 0.00000 0.01632 -2.44219 D48 -1.95919 -0.00003 -0.00477 0.00000 -0.00511 -1.96431 D49 2.64513 0.00022 0.02588 0.00000 0.02467 2.66981 D50 1.59349 0.00055 0.04907 0.00000 0.04743 1.64091 D51 2.09280 0.00062 0.02718 0.00000 0.02600 2.11880 D52 3.07227 0.00014 0.00935 0.00000 0.00955 3.08182 D53 2.02063 0.00047 0.03253 0.00000 0.03230 2.05293 D54 2.51994 0.00054 0.01065 0.00000 0.01087 2.53082 D55 -2.75135 0.00020 0.00293 0.00000 0.00286 -2.74849 D56 2.48019 0.00053 0.02611 0.00000 0.02561 2.50580 D57 2.97951 0.00060 0.00422 0.00000 0.00418 2.98369 D58 -2.51613 -0.00049 -0.00918 0.00000 -0.00900 -2.52514 D59 -2.97598 -0.00054 -0.00293 0.00000 -0.00250 -2.97849 D60 2.02393 -0.00007 0.00419 0.00000 0.00458 2.02851 D61 -2.03611 -0.00092 -0.03311 0.00000 -0.03194 -2.06804 D62 -3.11943 -0.00004 -0.00782 0.00000 -0.00782 -3.12726 D63 2.70390 -0.00009 -0.00157 0.00000 -0.00132 2.70258 D64 1.42063 0.00038 0.00555 0.00000 0.00576 1.42639 D65 -2.63941 -0.00047 -0.03175 0.00000 -0.03076 -2.67016 D66 -2.06830 -0.00029 -0.02643 0.00000 -0.02611 -2.09441 D67 -2.52815 -0.00035 -0.02018 0.00000 -0.01961 -2.54776 D68 2.47176 0.00013 -0.01306 0.00000 -0.01253 2.45924 D69 -1.58828 -0.00073 -0.05036 0.00000 -0.04904 -1.63732 D70 1.94803 0.00146 -0.00078 0.00000 -0.00045 1.94758 D71 1.06529 -0.00122 -0.00884 0.00000 -0.00553 1.05977 D72 2.55087 0.00026 0.00218 0.00000 0.00157 2.55244 D73 2.98772 0.00055 0.00701 0.00000 0.00536 2.99308 D74 -1.97737 0.00014 -0.00049 0.00000 -0.00128 -1.97866 D75 2.11670 0.00038 0.01495 0.00000 0.01397 2.13067 D76 3.07398 0.00016 0.00852 0.00000 0.00914 3.08312 D77 -2.77236 0.00044 0.01335 0.00000 0.01293 -2.75943 D78 -1.45426 0.00003 0.00585 0.00000 0.00628 -1.44799 D79 2.63981 0.00027 0.02129 0.00000 0.02153 2.66134 D80 2.06684 -0.00024 0.01176 0.00000 0.01207 2.07891 D81 2.50369 0.00004 0.01660 0.00000 0.01586 2.51955 D82 -2.46140 -0.00037 0.00909 0.00000 0.00921 -2.45219 D83 1.63267 -0.00013 0.02454 0.00000 0.02447 1.65714 D84 -2.01065 -0.00044 0.01866 0.00000 0.02057 -1.99008 D85 -1.04686 0.00200 0.01961 0.00000 0.01801 -1.02885 D86 0.40589 -0.00041 -0.02115 0.00000 -0.02068 0.38521 D87 2.11147 0.00227 0.04601 0.00000 0.04586 2.15732 D88 -1.09205 -0.00355 -0.09869 0.00000 -0.10057 -1.19262 D89 0.04491 0.00018 -0.00665 0.00000 -0.00626 0.03865 D90 1.75048 0.00286 0.06051 0.00000 0.06028 1.81076 D91 -1.45303 -0.00296 -0.08420 0.00000 -0.08615 -1.53918 D92 -1.67575 0.00044 0.00509 0.00000 0.00604 -1.66972 D93 0.02983 0.00312 0.07225 0.00000 0.07257 0.10240 D94 3.10950 -0.00270 -0.07246 0.00000 -0.07386 3.03564 D95 1.42208 -0.00322 -0.08673 0.00000 -0.08674 1.33533 D96 3.12766 -0.00054 -0.01957 0.00000 -0.02021 3.10745 D97 -0.07586 -0.00636 -0.16427 0.00000 -0.16664 -0.24250 D98 -0.45002 0.00025 0.02171 0.00000 0.02055 -0.42946 D99 -2.17230 -0.00188 -0.03859 0.00000 -0.03904 -2.21134 D100 1.04829 0.00451 0.11539 0.00000 0.11790 1.16619 D101 -0.11461 -0.00024 0.01603 0.00000 0.01401 -0.10060 D102 -1.83689 -0.00236 -0.04427 0.00000 -0.04558 -1.88247 D103 1.38370 0.00403 0.10970 0.00000 0.11136 1.49506 D104 1.67804 -0.00134 -0.02477 0.00000 -0.02548 1.65256 D105 -0.04424 -0.00346 -0.08507 0.00000 -0.08507 -0.12932 D106 -3.10684 0.00293 0.06890 0.00000 0.07187 -3.03497 D107 -1.41980 0.00233 0.06702 0.00000 0.06704 -1.35276 D108 3.14110 0.00020 0.00672 0.00000 0.00745 -3.13463 D109 0.07851 0.00659 0.16070 0.00000 0.16439 0.24290 Item Value Threshold Converged? Maximum Force 0.006330 0.000450 NO RMS Force 0.001921 0.000300 NO Maximum Displacement 0.135685 0.001800 NO RMS Displacement 0.025441 0.001200 NO Predicted change in Energy=-1.491733D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.972735 1.997509 -2.130172 2 1 0 2.597211 2.873209 -2.076318 3 6 0 0.906303 1.915082 -1.293356 4 1 0 0.638135 2.752642 -0.670567 5 1 0 0.169281 1.145164 -1.339631 6 6 0 2.375388 0.976681 -2.929825 7 1 0 3.233969 1.078248 -3.558722 8 1 0 1.774848 0.120748 -3.123299 9 6 0 2.287933 -0.336032 -0.593832 10 1 0 1.648070 -1.195464 -0.705386 11 6 0 1.882223 0.659262 0.226664 12 1 0 0.996508 0.550423 0.820520 13 1 0 2.491503 1.497085 0.467025 14 6 0 3.377997 -0.245044 -1.399382 15 1 0 3.655245 -1.062226 -2.038197 16 1 0 4.119331 0.516447 -1.300402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076904 0.000000 3 C 1.358062 2.095282 0.000000 4 H 2.117033 2.414259 1.077630 0.000000 5 H 2.145668 3.069802 1.066825 1.803179 0.000000 6 C 1.357817 2.091531 2.390992 3.358025 2.724704 7 H 2.115776 2.413476 3.354132 4.228875 3.784330 8 H 2.132532 3.057531 2.706049 3.772914 2.609357 9 C 2.811601 3.548611 2.732352 3.502517 2.690510 10 H 3.511480 4.397092 3.251372 4.075379 2.840356 11 C 2.711784 3.273606 2.199993 2.595191 2.371403 12 H 3.428361 4.043421 2.517718 2.683568 2.388363 13 H 2.695362 2.893697 2.405519 2.511078 2.963203 14 C 2.745516 3.285022 3.284305 4.126031 3.497443 15 H 3.493033 4.075358 4.120174 5.052384 4.184795 16 H 2.736775 2.910881 3.504252 4.185210 3.999965 6 7 8 9 10 6 C 0.000000 7 H 1.069106 0.000000 8 H 1.063344 1.798731 0.000000 9 C 2.680993 3.418442 2.621089 0.000000 10 H 3.193013 3.978236 2.755864 1.077261 0.000000 11 C 3.210513 4.041276 3.394670 1.352192 2.088912 12 H 4.018470 4.945967 4.042790 2.110444 2.408536 13 H 3.438443 4.115011 3.911307 2.127716 3.055445 14 C 2.200021 2.536651 2.382390 1.358465 2.092265 15 H 2.567134 2.659154 2.472401 2.117331 2.413066 16 H 2.430674 2.489879 2.996020 2.140089 3.064606 11 12 13 14 15 11 C 0.000000 12 H 1.071916 0.000000 13 H 1.063458 1.804477 0.000000 14 C 2.387286 3.351451 2.702657 0.000000 15 H 3.352122 4.223954 3.765701 1.073657 0.000000 16 H 2.712375 3.775115 2.595240 1.067353 1.803310 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 1.357785 -0.259659 0.294481 2 1 0 1.773513 -0.362089 1.282610 3 6 0 1.289719 0.982838 -0.249486 4 1 0 1.737570 1.822672 0.255880 5 1 0 0.995968 1.178482 -1.256238 6 6 0 0.802863 -1.357867 -0.279685 7 1 0 0.862932 -2.314307 0.194237 8 1 0 0.462399 -1.375556 -1.286895 9 6 0 -1.342100 0.250352 -0.301850 10 1 0 -1.710691 0.319098 -1.311755 11 6 0 -0.816214 1.360980 0.262394 12 1 0 -0.854183 2.302909 -0.247832 13 1 0 -0.516418 1.407006 1.281681 14 6 0 -1.291915 -0.978395 0.275291 15 1 0 -1.719449 -1.831357 -0.217060 16 1 0 -1.032461 -1.136355 1.298508 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6433202 3.8397388 2.4183110 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 231.2466504656 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) = -231.602420097 A.U. after 14 cycles Convg = 0.5980D-08 -V/T = 2.0005 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 -0.006909034 0.024407726 -0.020722130 2 1 -0.000097351 -0.000782294 0.001329399 3 6 -0.003120436 -0.005353768 0.031714854 4 1 -0.000243777 -0.000984422 -0.002738012 5 1 -0.005412381 0.002265970 -0.012596975 6 6 0.023589371 -0.024438304 0.004817928 7 1 0.000181518 0.002958050 -0.005659711 8 1 -0.011039758 0.002770840 -0.008178489 9 6 0.007463205 -0.029468721 0.019440168 10 1 0.000145334 0.000745913 -0.000494997 11 6 -0.024531172 0.026086703 -0.000162332 12 1 0.001941490 -0.002450758 0.005108062 13 1 0.010092198 -0.002348515 0.007645446 14 6 0.002282738 0.009783922 -0.031747809 15 1 0.001227539 -0.001628120 0.001957696 16 1 0.004430516 -0.001564223 0.010286902 ------------------------------------------------------------------- Cartesian Forces: Max 0.031747809 RMS 0.012720471 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.014302156 RMS 0.002582209 Search for a local minimum. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01306 0.01887 0.01925 0.02642 0.03050 Eigenvalues --- 0.03362 0.03804 0.03933 0.04140 0.04238 Eigenvalues --- 0.04544 0.04674 0.04788 0.05262 0.05387 Eigenvalues --- 0.05768 0.05937 0.06269 0.06310 0.06422 Eigenvalues --- 0.06933 0.08249 0.09063 0.09426 0.09850 Eigenvalues --- 0.10674 0.26078 0.26360 0.26847 0.27014 Eigenvalues --- 0.27784 0.28636 0.29609 0.30364 0.32023 Eigenvalues --- 0.32581 0.32895 0.36512 0.36526 0.38310 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.12664250D-02 EMin= 1.30617422D-02 Quartic linear search produced a step of 0.55488. Iteration 1 RMS(Cart)= 0.02199217 RMS(Int)= 0.00251925 Iteration 2 RMS(Cart)= 0.00139306 RMS(Int)= 0.00124981 Iteration 3 RMS(Cart)= 0.00000216 RMS(Int)= 0.00124980 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00124980 Iteration 1 RMS(Cart)= 0.00001013 RMS(Int)= 0.00003954 Iteration 2 RMS(Cart)= 0.00000808 RMS(Int)= 0.00004262 Iteration 3 RMS(Cart)= 0.00000644 RMS(Int)= 0.00004878 Iteration 4 RMS(Cart)= 0.00000513 RMS(Int)= 0.00005531 Iteration 5 RMS(Cart)= 0.00000409 RMS(Int)= 0.00006121 Iteration 6 RMS(Cart)= 0.00000326 RMS(Int)= 0.00006625 Iteration 7 RMS(Cart)= 0.00000260 RMS(Int)= 0.00007042 Iteration 8 RMS(Cart)= 0.00000207 RMS(Int)= 0.00007383 Iteration 9 RMS(Cart)= 0.00000165 RMS(Int)= 0.00007660 Iteration 10 RMS(Cart)= 0.00000132 RMS(Int)= 0.00007883 Iteration 11 RMS(Cart)= 0.00000105 RMS(Int)= 0.00008063 Iteration 12 RMS(Cart)= 0.00000084 RMS(Int)= 0.00008207 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03505 -0.00063 0.00088 -0.00202 -0.00114 2.03391 R2 2.56637 0.01125 -0.02005 0.04428 0.02477 2.59114 R3 2.56590 0.01246 -0.02132 0.04929 0.02728 2.59318 R4 5.31316 0.00405 0.08329 0.08227 0.16583 5.47899 R5 5.12453 0.00493 0.05582 0.06640 0.12128 5.24581 R6 5.09350 0.00505 0.12548 0.09401 0.21917 5.31267 R7 5.18827 0.00376 0.00563 0.04998 0.05449 5.24277 R8 5.17176 0.00330 0.07037 0.06693 0.13785 5.30961 R9 2.03642 -0.00019 0.00597 -0.00689 -0.00042 2.03601 R10 2.01601 0.00062 -0.00413 0.00654 0.00444 2.02045 R11 5.16340 0.00474 0.00822 0.05447 0.06159 5.22499 R12 4.15738 -0.00393 0.00000 0.00000 0.00000 4.15738 R13 4.75780 -0.00063 0.04749 0.02837 0.07547 4.83326 R14 4.54577 0.00133 0.05381 0.04441 0.09803 4.64381 R15 4.90420 -0.00358 0.01687 -0.00253 0.01385 4.91805 R16 5.08433 0.00396 0.08883 0.07544 0.16484 5.24917 R17 4.48130 0.00097 0.06432 0.04727 0.11095 4.59225 R18 2.02032 0.00347 -0.00236 0.00964 0.00760 2.02792 R19 2.00943 0.00251 -0.00718 0.01409 0.00777 2.01719 R20 5.06634 0.00454 0.06405 0.06892 0.13204 5.19839 R21 4.15744 -0.00456 0.00000 0.00000 -0.00001 4.15743 R22 4.85118 -0.00268 0.01810 0.00798 0.02531 4.87649 R23 4.59331 0.00039 0.04641 0.03725 0.08350 4.67681 R24 4.79357 -0.00081 0.04410 0.02882 0.07258 4.86616 R25 4.95314 0.00491 0.13931 0.10014 0.23939 5.19254 R26 4.50206 0.00124 0.05713 0.04993 0.10674 4.60880 R27 2.03573 -0.00063 0.00113 -0.00204 -0.00090 2.03482 R28 2.55527 0.01430 -0.02390 0.05676 0.03221 2.58748 R29 2.56713 0.01178 -0.02043 0.04561 0.02598 2.59310 R30 2.02563 0.00160 0.00134 0.00269 0.00447 2.03009 R31 2.00964 0.00257 -0.00658 0.01302 0.00730 2.01695 R32 2.02892 0.00164 0.00078 0.00127 0.00255 2.03147 R33 2.01700 0.00119 -0.00423 0.00681 0.00381 2.02082 A1 2.06451 -0.00096 0.00312 -0.00809 -0.00585 2.05865 A2 2.05877 -0.00067 0.00056 -0.00379 -0.00356 2.05521 A3 2.19268 0.00062 -0.01257 -0.00675 -0.01932 2.17336 A4 1.95755 -0.00042 -0.00439 -0.00560 -0.01028 1.94727 A5 1.56197 -0.00061 0.00366 -0.00237 0.00113 1.56311 A6 1.93273 -0.00011 -0.00018 -0.00130 -0.00177 1.93096 A7 1.54086 -0.00008 0.00316 0.00177 0.00496 1.54582 A8 2.15330 0.00145 -0.00697 0.00798 -0.00254 2.15077 A9 1.76027 0.00156 -0.03264 -0.00812 -0.04168 1.71859 A10 1.97823 -0.00005 -0.03744 -0.02219 -0.05984 1.91839 A11 1.72210 0.00204 -0.01410 -0.00049 -0.01501 1.70709 A12 1.95069 0.00065 -0.02147 -0.01325 -0.03454 1.91615 A13 0.79232 0.00145 -0.02010 -0.00636 -0.02588 0.76643 A14 0.79153 0.00082 -0.01437 -0.00843 -0.02302 0.76851 A15 0.90544 0.00444 -0.01589 0.01020 -0.00631 0.89913 A16 1.04212 0.00269 -0.01822 -0.00182 -0.02015 1.02197 A17 1.03951 0.00303 -0.01897 0.00043 -0.01864 1.02087 A18 0.99609 0.00141 -0.01825 -0.00961 -0.02725 0.96884 A19 2.09942 0.00077 -0.00836 0.00647 -0.00454 2.09488 A20 2.16467 -0.00503 0.01830 -0.03186 -0.02163 2.14304 A21 2.12012 0.00118 0.02683 0.01654 0.04354 2.16366 A22 1.99771 0.00350 -0.02071 0.01500 -0.00924 1.98847 A23 2.23726 0.00267 0.00101 0.00639 0.00683 2.24409 A24 1.51573 -0.00032 0.00986 -0.00068 0.00913 1.52486 A25 1.44659 0.00101 0.00582 0.00779 0.01406 1.46065 A26 1.23449 0.00345 0.02884 0.03301 0.06237 1.29686 A27 1.94078 0.00356 0.02525 0.02658 0.05111 1.99189 A28 0.82355 0.00289 -0.01025 0.00520 -0.00546 0.81809 A29 0.84499 0.00172 -0.00774 -0.00103 -0.00970 0.83530 A30 0.74922 0.00153 -0.01343 -0.00044 -0.01421 0.73500 A31 2.10966 0.00066 -0.00390 0.00262 -0.00351 2.10615 A32 2.14700 -0.00418 0.01117 -0.02384 -0.01793 2.12907 A33 2.14173 0.00066 0.00691 0.00901 0.01577 2.15749 A34 2.00754 0.00284 -0.01658 0.01130 -0.00974 1.99781 A35 2.19600 0.00302 0.01210 0.01506 0.02687 2.22286 A36 1.44989 0.00047 0.02456 0.01211 0.03695 1.48683 A37 1.40619 0.00210 0.02159 0.02109 0.04295 1.44914 A38 1.27181 0.00303 0.02486 0.02842 0.05457 1.32638 A39 1.95494 0.00316 0.02411 0.02447 0.04849 2.00342 A40 0.82949 0.00252 -0.01326 0.00290 -0.01065 0.81884 A41 0.85873 0.00100 -0.01299 -0.00684 -0.02039 0.83834 A42 0.73636 0.00160 -0.01004 0.00170 -0.00871 0.72765 A43 0.80006 0.00049 -0.01485 -0.01035 -0.02538 0.77467 A44 0.80389 0.00117 -0.02118 -0.00822 -0.02878 0.77510 A45 2.14001 0.00075 -0.01125 -0.00489 -0.01617 2.12384 A46 0.91477 0.00404 -0.01672 0.00825 -0.00898 0.90579 A47 1.05913 0.00271 -0.02117 -0.00196 -0.02324 1.03590 A48 1.90755 0.00020 -0.00014 0.00006 -0.00065 1.90690 A49 1.77088 0.00095 -0.03384 -0.01068 -0.04533 1.72555 A50 1.06398 0.00221 -0.01976 -0.00544 -0.02510 1.03888 A51 1.02676 0.00101 -0.02106 -0.01418 -0.03436 0.99240 A52 1.51354 0.00026 0.00333 0.00252 0.00594 1.51948 A53 2.01598 -0.00075 -0.04079 -0.02648 -0.06744 1.94854 A54 1.89629 -0.00005 -0.00298 -0.00188 -0.00524 1.89105 A55 1.74984 0.00163 -0.01709 -0.00413 -0.02148 1.72836 A56 1.49355 -0.00026 0.00570 0.00132 0.00685 1.50039 A57 1.98076 0.00030 -0.02497 -0.01724 -0.04196 1.93880 A58 2.06218 -0.00070 0.00208 -0.00518 -0.00359 2.05859 A59 2.05855 -0.00067 0.00031 -0.00568 -0.00645 2.05210 A60 2.15469 0.00114 -0.00627 0.00648 -0.00368 2.15101 A61 0.81956 0.00215 -0.01170 0.00277 -0.00927 0.81028 A62 0.86183 0.00058 -0.01206 -0.00867 -0.02135 0.84048 A63 2.16420 0.00309 0.01367 0.01630 0.02972 2.19392 A64 0.73787 0.00130 -0.01040 0.00126 -0.00959 0.72828 A65 2.12678 0.00004 0.01016 0.00851 0.01852 2.14531 A66 1.44782 0.00081 0.02482 0.01227 0.03741 1.48522 A67 1.28419 0.00303 0.02350 0.02697 0.05138 1.33557 A68 1.35909 0.00262 0.02171 0.02516 0.04734 1.40643 A69 1.98417 0.00301 0.02066 0.02251 0.04282 2.02699 A70 2.10523 0.00086 -0.00600 0.00487 -0.00379 2.10144 A71 2.14735 -0.00444 0.01189 -0.02393 -0.01677 2.13057 A72 2.01327 0.00299 -0.01464 0.00979 -0.00953 2.00374 A73 0.82065 0.00292 -0.00931 0.00490 -0.00478 0.81587 A74 0.84672 0.00151 -0.00723 -0.00218 -0.01052 0.83620 A75 2.20867 0.00265 0.00417 0.00870 0.01223 2.22090 A76 0.74619 0.00188 -0.01463 0.00121 -0.01373 0.73246 A77 2.08767 0.00163 0.02945 0.01906 0.04879 2.13646 A78 1.47588 -0.00017 0.01204 0.00349 0.01530 1.49118 A79 1.31419 0.00297 0.02211 0.02515 0.04763 1.36182 A80 1.43042 0.00119 0.00716 0.01045 0.01833 1.44876 A81 2.00969 0.00332 0.01704 0.02029 0.03662 2.04631 A82 2.10488 0.00048 -0.00588 0.00422 -0.00467 2.10021 A83 2.15331 -0.00458 0.01308 -0.02810 -0.02182 2.13149 A84 2.00296 0.00331 -0.01803 0.01374 -0.00770 1.99526 D1 0.11200 0.00190 0.04374 0.02594 0.06914 0.18114 D2 3.02042 -0.00167 -0.04698 -0.02781 -0.07514 2.94528 D3 -1.74553 0.00080 0.01571 0.00860 0.02440 -1.72113 D4 3.12772 0.00014 -0.00373 -0.01153 -0.01566 3.11206 D5 -0.24704 -0.00344 -0.09445 -0.06528 -0.15995 -0.40699 D6 1.27019 -0.00096 -0.03176 -0.02887 -0.06041 1.20979 D7 2.22104 0.00239 0.02023 0.01388 0.03425 2.25530 D8 -1.15372 -0.00118 -0.07048 -0.03987 -0.11003 -1.26375 D9 0.36351 0.00129 -0.00780 -0.00346 -0.01049 0.35302 D10 1.87930 0.00124 0.02535 0.00967 0.03554 1.91484 D11 -1.49547 -0.00234 -0.06537 -0.04408 -0.10874 -1.60421 D12 0.02177 0.00014 -0.00269 -0.00767 -0.00920 0.01256 D13 -0.10275 -0.00207 -0.03741 -0.02900 -0.06618 -0.16893 D14 -3.02577 0.00145 0.04303 0.02596 0.06879 -2.95698 D15 1.68678 -0.00039 -0.00111 -0.00307 -0.00401 1.68277 D16 -3.11886 -0.00029 0.00985 0.00865 0.01863 -3.10023 D17 0.24131 0.00323 0.09030 0.06361 0.15359 0.39490 D18 -1.32933 0.00139 0.04616 0.03458 0.08079 -1.24854 D19 -2.21209 -0.00267 -0.02202 -0.01986 -0.04145 -2.25354 D20 1.14808 0.00086 0.05842 0.03510 0.09352 1.24160 D21 -0.42256 -0.00099 0.01429 0.00607 0.02072 -0.40184 D22 -1.87611 -0.00138 -0.02875 -0.01582 -0.04469 -1.92080 D23 1.48406 0.00215 0.05170 0.03914 0.09028 1.57433 D24 -0.08658 0.00030 0.00756 0.01011 0.01748 -0.06911 D25 2.39674 -0.00010 -0.00275 0.00106 -0.00202 2.39472 D26 -2.38184 0.00006 -0.00532 -0.00566 -0.00980 -2.39165 D27 -3.11381 -0.00008 -0.00045 -0.00275 -0.00317 -3.11697 D28 1.63285 -0.00024 0.00249 0.00546 0.00641 1.63926 D29 3.13745 -0.00008 -0.00007 -0.00127 -0.00137 3.13609 D30 2.40549 -0.00022 0.00479 0.00164 0.00527 2.41076 D31 3.10455 0.00008 0.00261 0.00266 0.00508 3.10963 D32 -1.67403 0.00024 0.00004 -0.00407 -0.00270 -1.67673 D33 -2.40599 0.00010 0.00490 -0.00116 0.00394 -2.40206 D34 1.41771 -0.00031 -0.00182 -0.00308 -0.00505 1.41267 D35 2.42667 0.00031 -0.00501 0.00244 -0.00277 2.42390 D36 2.00513 -0.00060 0.00400 -0.00353 0.00101 2.00613 D37 -2.68308 -0.00006 -0.01215 -0.01049 -0.02266 -2.70574 D38 -1.67413 0.00055 -0.01533 -0.00497 -0.02038 -1.69451 D39 -2.09567 -0.00035 -0.00633 -0.01093 -0.01661 -2.11228 D40 -3.12751 0.00110 -0.00355 0.00217 -0.00154 -3.12905 D41 -2.11856 0.00171 -0.00674 0.00769 0.00074 -2.11782 D42 -2.54009 0.00080 0.00227 0.00172 0.00451 -2.53558 D43 2.70958 0.00148 -0.00537 0.00221 -0.00285 2.70672 D44 -2.56466 0.00209 -0.00856 0.00773 -0.00058 -2.56523 D45 -2.98619 0.00118 0.00044 0.00176 0.00320 -2.98299 D46 -1.41330 0.00023 -0.00357 -0.00101 -0.00474 -1.41804 D47 -2.44219 -0.00027 0.00905 -0.00166 0.00710 -2.43509 D48 -1.96431 0.00012 -0.00284 -0.00070 -0.00365 -1.96796 D49 2.66981 0.00048 0.01369 0.01418 0.02719 2.69699 D50 1.64091 -0.00002 0.02632 0.01354 0.03903 1.67994 D51 2.11880 0.00037 0.01442 0.01450 0.02827 2.14707 D52 3.08182 -0.00026 0.00530 0.00308 0.00863 3.09045 D53 2.05293 -0.00076 0.01792 0.00244 0.02047 2.07340 D54 2.53082 -0.00038 0.00603 0.00340 0.00972 2.54053 D55 -2.74849 -0.00068 0.00159 0.00088 0.00253 -2.74597 D56 2.50580 -0.00118 0.01421 0.00024 0.01437 2.52017 D57 2.98369 -0.00079 0.00232 0.00120 0.00361 2.98730 D58 -2.52514 0.00042 -0.00500 -0.00458 -0.00966 -2.53480 D59 -2.97849 0.00069 -0.00139 -0.00346 -0.00469 -2.98318 D60 2.02851 -0.00030 0.00254 -0.00403 -0.00129 2.02722 D61 -2.06804 -0.00044 -0.01772 -0.01676 -0.03380 -2.10184 D62 -3.12726 0.00094 -0.00434 0.00103 -0.00353 -3.13079 D63 2.70258 0.00120 -0.00073 0.00216 0.00144 2.70402 D64 1.42639 0.00021 0.00319 0.00158 0.00484 1.43123 D65 -2.67016 0.00007 -0.01707 -0.01115 -0.02767 -2.69783 D66 -2.09441 0.00081 -0.01449 -0.00154 -0.01620 -2.11061 D67 -2.54776 0.00107 -0.01088 -0.00041 -0.01123 -2.55899 D68 2.45924 0.00009 -0.00695 -0.00099 -0.00783 2.45141 D69 -1.63732 -0.00005 -0.02721 -0.01372 -0.04033 -1.67765 D70 1.94758 0.00267 -0.00025 0.01384 0.01406 1.96164 D71 1.05977 -0.00389 -0.00307 -0.02606 -0.02683 1.03293 D72 2.55244 -0.00077 0.00087 -0.00345 -0.00288 2.54956 D73 2.99308 -0.00112 0.00298 -0.00203 -0.00018 2.99290 D74 -1.97866 0.00034 -0.00071 -0.00034 -0.00166 -1.98032 D75 2.13067 0.00029 0.00775 0.00867 0.01583 2.14650 D76 3.08312 -0.00086 0.00507 -0.00086 0.00487 3.08799 D77 -2.75943 -0.00120 0.00717 0.00056 0.00758 -2.75185 D78 -1.44799 0.00025 0.00348 0.00225 0.00609 -1.44189 D79 2.66134 0.00021 0.01195 0.01126 0.02359 2.68493 D80 2.07891 -0.00149 0.00670 -0.00567 0.00157 2.08048 D81 2.51955 -0.00183 0.00880 -0.00426 0.00428 2.52383 D82 -2.45219 -0.00037 0.00511 -0.00257 0.00279 -2.44940 D83 1.65714 -0.00042 0.01358 0.00644 0.02029 1.67742 D84 -1.99008 -0.00269 0.01141 -0.01455 -0.00141 -1.99149 D85 -1.02885 0.00377 0.00999 0.02285 0.03182 -0.99703 D86 0.38521 0.00084 -0.01147 -0.00527 -0.01697 0.36823 D87 2.15732 0.00264 0.02544 0.02163 0.04660 2.20393 D88 -1.19262 -0.00049 -0.05581 -0.03220 -0.08803 -1.28065 D89 0.03865 -0.00039 -0.00347 -0.00890 -0.01224 0.02641 D90 1.81076 0.00141 0.03345 0.01800 0.05134 1.86210 D91 -1.53918 -0.00172 -0.04780 -0.03583 -0.08329 -1.62248 D92 -1.66972 0.00010 0.00335 0.00246 0.00583 -1.66389 D93 0.10240 0.00191 0.04027 0.02937 0.06941 0.17180 D94 3.03564 -0.00123 -0.04098 -0.02446 -0.06523 2.97041 D95 1.33533 -0.00192 -0.04813 -0.03636 -0.08452 1.25082 D96 3.10745 -0.00012 -0.01121 -0.00945 -0.02094 3.08651 D97 -0.24250 -0.00325 -0.09247 -0.06328 -0.15557 -0.39807 D98 -0.42946 -0.00134 0.01141 0.00458 0.01553 -0.41393 D99 -2.21134 -0.00263 -0.02166 -0.01701 -0.03883 -2.25016 D100 1.16619 0.00105 0.06542 0.03450 0.09935 1.26555 D101 -0.10060 -0.00022 0.00778 0.01066 0.01698 -0.08361 D102 -1.88247 -0.00152 -0.02529 -0.01094 -0.03737 -1.91984 D103 1.49506 0.00216 0.06179 0.04057 0.10081 1.59587 D104 1.65256 -0.00075 -0.01414 -0.00606 -0.01988 1.63268 D105 -0.12932 -0.00205 -0.04721 -0.02766 -0.07424 -0.20355 D106 -3.03497 0.00163 0.03988 0.02385 0.06394 -2.97103 D107 -1.35276 0.00127 0.03720 0.03265 0.06995 -1.28281 D108 -3.13463 -0.00003 0.00413 0.01105 0.01559 -3.11904 D109 0.24290 0.00365 0.09122 0.06256 0.15377 0.39667 Item Value Threshold Converged? Maximum Force 0.013275 0.000450 NO RMS Force 0.002432 0.000300 NO Maximum Displacement 0.132873 0.001800 NO RMS Displacement 0.022824 0.001200 NO Predicted change in Energy=-8.655323D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.957024 2.018732 -2.169913 2 1 0 2.581023 2.893686 -2.110702 3 6 0 0.913786 1.912344 -1.286484 4 1 0 0.634894 2.756162 -0.677386 5 1 0 0.145788 1.174855 -1.383590 6 6 0 2.389118 0.977409 -2.952228 7 1 0 3.234389 1.095445 -3.602754 8 1 0 1.757423 0.151484 -3.193613 9 6 0 2.305308 -0.360633 -0.550167 10 1 0 1.666659 -1.220193 -0.663058 11 6 0 1.870032 0.661571 0.250109 12 1 0 0.999914 0.535950 0.867515 13 1 0 2.506266 1.470754 0.532253 14 6 0 3.370369 -0.243593 -1.407436 15 1 0 3.659500 -1.070781 -2.030177 16 1 0 4.135185 0.490544 -1.267250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076301 0.000000 3 C 1.371172 2.102866 0.000000 4 H 2.125904 2.420893 1.077409 0.000000 5 H 2.147326 3.068133 1.069177 1.799577 0.000000 6 C 1.372252 2.101692 2.413589 3.378782 2.744474 7 H 2.130060 2.426269 3.378999 4.251251 3.804005 8 H 2.138789 3.061157 2.729376 3.791545 2.630749 9 C 2.899354 3.619652 2.764945 3.538485 2.777741 10 H 3.584070 4.455977 3.281503 4.108057 2.927195 11 C 2.775961 3.325849 2.199991 2.602523 2.430113 12 H 3.512929 4.114438 2.557653 2.729340 2.491024 13 H 2.811342 3.002588 2.457397 2.572456 3.054483 14 C 2.774352 3.310615 3.270703 4.124842 3.522852 15 H 3.530303 4.109331 4.122021 5.061993 4.219849 16 H 2.809723 2.983609 3.521264 4.211057 4.049334 6 7 8 9 10 6 C 0.000000 7 H 1.073127 0.000000 8 H 1.067454 1.799969 0.000000 9 C 2.750868 3.507370 2.747771 0.000000 10 H 3.254489 4.057311 2.879834 1.076783 0.000000 11 C 3.259473 4.110265 3.483115 1.369236 2.101492 12 H 4.088423 5.028839 4.149023 2.125497 2.423064 13 H 3.521181 4.215366 4.022849 2.136818 3.061846 14 C 2.200018 2.575060 2.438874 1.372211 2.100113 15 H 2.580529 2.710397 2.542717 2.128045 2.421312 16 H 2.474861 2.575251 3.078894 2.141766 3.063542 11 12 13 14 15 11 C 0.000000 12 H 1.074279 0.000000 13 H 1.067322 1.804260 0.000000 14 C 2.412010 3.376707 2.729113 0.000000 15 H 3.376824 4.248717 3.788851 1.075008 0.000000 16 H 2.731767 3.793311 2.617709 1.069371 1.801685 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 -1.425519 -0.053454 -0.287585 2 1 0 -1.844265 -0.080863 -1.278708 3 6 0 -1.112805 1.171018 0.244383 4 1 0 -1.437492 2.072067 -0.249072 5 1 0 -0.860419 1.307440 1.274349 6 6 0 -1.017695 -1.240591 0.266906 7 1 0 -1.254205 -2.175001 -0.204838 8 1 0 -0.749103 -1.320856 1.296893 9 6 0 1.412952 0.047217 0.294825 10 1 0 1.783100 0.050750 1.305982 11 6 0 1.029211 1.242314 -0.252252 12 1 0 1.243551 2.165550 0.253486 13 1 0 0.799266 1.342920 -1.289642 14 6 0 1.114990 -1.168116 -0.268333 15 1 0 1.422157 -2.079214 0.212490 16 1 0 0.890609 -1.273127 -1.308611 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5729711 3.7305152 2.3512881 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 228.8601796271 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) = -231.612357407 A.U. after 14 cycles Convg = 0.3637D-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 -0.002329447 0.008633493 -0.008384666 2 1 0.000247650 -0.000459055 0.000994548 3 6 -0.000562250 -0.005026491 0.018943122 4 1 0.000991148 -0.000879146 -0.001779688 5 1 -0.001765980 0.000127029 -0.007518140 6 6 0.013319961 -0.015273232 0.007783525 7 1 -0.000560341 0.002324847 -0.001687065 8 1 -0.006478556 0.001660851 -0.003240816 9 6 0.003174940 -0.011048730 0.007101528 10 1 -0.000039894 0.000437108 0.000159649 11 6 -0.013776884 0.015287240 -0.005977404 12 1 0.001738484 -0.001862044 0.001854081 13 1 0.006063384 -0.001239753 0.002962378 14 6 -0.001325633 0.007650595 -0.018431837 15 1 -0.000320082 -0.000646640 0.001514565 16 1 0.001623499 0.000313929 0.005706220 ------------------------------------------------------------------- Cartesian Forces: Max 0.018943122 RMS 0.006881099 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005384914 RMS 0.001202983 Search for a local minimum. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -9.94D-03 DEPred=-8.66D-03 R= 1.15D+00 SS= 1.41D+00 RLast= 7.74D-01 DXNew= 8.4853D-01 2.3211D+00 Trust test= 1.15D+00 RLast= 7.74D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01184 0.01840 0.01891 0.02557 0.02877 Eigenvalues --- 0.03348 0.03798 0.03989 0.04114 0.04289 Eigenvalues --- 0.04479 0.04696 0.04738 0.05380 0.05423 Eigenvalues --- 0.05746 0.05966 0.06303 0.06437 0.06499 Eigenvalues --- 0.07065 0.08158 0.09281 0.09571 0.09797 Eigenvalues --- 0.10871 0.26101 0.26379 0.26704 0.26762 Eigenvalues --- 0.27766 0.28367 0.29375 0.29784 0.32139 Eigenvalues --- 0.32615 0.33113 0.34372 0.36526 0.36529 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-7.00959016D-04 EMin= 1.18426677D-02 Quartic linear search produced a step of 0.71476. Iteration 1 RMS(Cart)= 0.01772108 RMS(Int)= 0.00137495 Iteration 2 RMS(Cart)= 0.00049721 RMS(Int)= 0.00121600 Iteration 3 RMS(Cart)= 0.00000069 RMS(Int)= 0.00121600 Iteration 1 RMS(Cart)= 0.00002679 RMS(Int)= 0.00010328 Iteration 2 RMS(Cart)= 0.00002126 RMS(Int)= 0.00011142 Iteration 3 RMS(Cart)= 0.00001687 RMS(Int)= 0.00012763 Iteration 4 RMS(Cart)= 0.00001338 RMS(Int)= 0.00014467 Iteration 5 RMS(Cart)= 0.00001062 RMS(Int)= 0.00015999 Iteration 6 RMS(Cart)= 0.00000843 RMS(Int)= 0.00017297 Iteration 7 RMS(Cart)= 0.00000669 RMS(Int)= 0.00018369 Iteration 8 RMS(Cart)= 0.00000530 RMS(Int)= 0.00019241 Iteration 9 RMS(Cart)= 0.00000421 RMS(Int)= 0.00019944 Iteration 10 RMS(Cart)= 0.00000334 RMS(Int)= 0.00020509 Iteration 11 RMS(Cart)= 0.00000265 RMS(Int)= 0.00020961 Iteration 12 RMS(Cart)= 0.00000210 RMS(Int)= 0.00021321 Iteration 13 RMS(Cart)= 0.00000167 RMS(Int)= 0.00021609 Iteration 14 RMS(Cart)= 0.00000132 RMS(Int)= 0.00021838 Iteration 15 RMS(Cart)= 0.00000105 RMS(Int)= 0.00022020 Iteration 16 RMS(Cart)= 0.00000083 RMS(Int)= 0.00022165 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03391 -0.00017 -0.00081 0.00036 -0.00046 2.03346 R2 2.59114 0.00486 0.01771 -0.00141 0.01533 2.60647 R3 2.59318 0.00477 0.01950 -0.00378 0.01411 2.60729 R4 5.47899 0.00092 0.11853 -0.00426 0.11535 5.59434 R5 5.24581 0.00074 0.08668 -0.01270 0.07365 5.31945 R6 5.31267 0.00132 0.15665 -0.00714 0.15132 5.46399 R7 5.24277 0.00042 0.03895 -0.00354 0.03429 5.27706 R8 5.30961 0.00070 0.09853 -0.00407 0.09707 5.40668 R9 2.03601 -0.00057 -0.00030 -0.00403 -0.00389 2.03212 R10 2.02045 0.00050 0.00318 0.00245 0.00664 2.02709 R11 5.22499 0.00110 0.04402 -0.00001 0.04266 5.26765 R12 4.15738 -0.00300 0.00000 0.00000 -0.00006 4.15732 R13 4.83326 -0.00114 0.05394 0.00510 0.05891 4.89217 R14 4.64381 0.00036 0.07007 0.01980 0.09039 4.73419 R15 4.91805 -0.00242 0.00990 -0.00239 0.00715 4.92521 R16 5.24917 0.00108 0.11782 0.00026 0.12126 5.37043 R17 4.59225 0.00024 0.07930 0.02118 0.10192 4.69417 R18 2.02792 0.00125 0.00543 -0.00176 0.00389 2.03181 R19 2.01719 0.00159 0.00555 0.00399 0.01011 2.02731 R20 5.19839 0.00052 0.09438 -0.00976 0.08422 5.28260 R21 4.15743 -0.00341 0.00000 0.00000 -0.00006 4.15737 R22 4.87649 -0.00199 0.01809 0.00137 0.01905 4.89555 R23 4.67681 -0.00019 0.05968 0.01503 0.07610 4.75291 R24 4.86616 -0.00127 0.05188 0.00350 0.05541 4.92157 R25 5.19254 0.00136 0.17111 0.00089 0.17387 5.36641 R26 4.60880 0.00027 0.07629 0.02358 0.10014 4.70895 R27 2.03482 -0.00034 -0.00065 -0.00040 -0.00105 2.03378 R28 2.58748 0.00538 0.02302 -0.00471 0.01678 2.60426 R29 2.59310 0.00457 0.01857 -0.00392 0.01417 2.60727 R30 2.03009 0.00044 0.00319 -0.00163 0.00187 2.03196 R31 2.01695 0.00174 0.00522 0.00399 0.00963 2.02658 R32 2.03147 0.00049 0.00183 -0.00208 0.00010 2.03157 R33 2.02082 0.00107 0.00273 0.00292 0.00615 2.02697 A1 2.05865 -0.00037 -0.00418 0.00239 -0.00242 2.05623 A2 2.05521 -0.00013 -0.00255 0.00413 0.00132 2.05653 A3 2.17336 0.00026 -0.01381 -0.00173 -0.01550 2.15786 A4 1.94727 -0.00013 -0.00734 -0.00259 -0.00986 1.93741 A5 1.56311 -0.00040 0.00081 -0.00412 -0.00283 1.56027 A6 1.93096 -0.00003 -0.00126 -0.00245 -0.00368 1.92728 A7 1.54582 -0.00018 0.00355 -0.00324 0.00076 1.54658 A8 2.15077 0.00034 -0.00181 -0.00605 -0.01054 2.14022 A9 1.71859 0.00064 -0.02979 0.00118 -0.02952 1.68907 A10 1.91839 -0.00012 -0.04277 -0.00151 -0.04489 1.87350 A11 1.70709 0.00059 -0.01073 -0.00240 -0.01377 1.69331 A12 1.91615 -0.00003 -0.02469 -0.00448 -0.02959 1.88656 A13 0.76643 0.00061 -0.01850 -0.00108 -0.01985 0.74658 A14 0.76851 0.00036 -0.01645 -0.00174 -0.01883 0.74968 A15 0.89913 0.00181 -0.00451 -0.00176 -0.00725 0.89188 A16 1.02197 0.00099 -0.01440 -0.00577 -0.02089 1.00108 A17 1.02087 0.00114 -0.01333 -0.00541 -0.01947 1.00139 A18 0.96884 0.00018 -0.01948 -0.01161 -0.03124 0.93760 A19 2.09488 0.00004 -0.00325 -0.00428 -0.00935 2.08552 A20 2.14304 -0.00298 -0.01546 -0.01507 -0.03648 2.10656 A21 2.16366 0.00032 0.03112 -0.00682 0.02457 2.18823 A22 1.98847 0.00222 -0.00661 0.01793 0.00818 1.99665 A23 2.24409 0.00139 0.00488 -0.00117 0.00310 2.24718 A24 1.52486 0.00030 0.00652 0.00232 0.00887 1.53373 A25 1.46065 0.00072 0.01005 0.00324 0.01364 1.47429 A26 1.29686 0.00214 0.04458 0.01603 0.06181 1.35867 A27 1.99189 0.00228 0.03653 0.01272 0.04978 2.04167 A28 0.81809 0.00110 -0.00390 -0.00349 -0.00792 0.81017 A29 0.83530 0.00071 -0.00693 -0.00339 -0.01136 0.82393 A30 0.73500 0.00088 -0.01016 0.00135 -0.00944 0.72556 A31 2.10615 -0.00026 -0.00251 -0.01029 -0.01456 2.09159 A32 2.12907 -0.00210 -0.01282 -0.00692 -0.02434 2.10473 A33 2.15749 0.00046 0.01127 -0.00126 0.01000 2.16749 A34 1.99781 0.00160 -0.00696 0.01298 0.00189 1.99970 A35 2.22286 0.00159 0.01920 0.00303 0.02182 2.24469 A36 1.48683 0.00063 0.02641 0.00628 0.03303 1.51986 A37 1.44914 0.00111 0.03070 0.00527 0.03631 1.48544 A38 1.32638 0.00175 0.03900 0.01339 0.05354 1.37992 A39 2.00342 0.00200 0.03466 0.01282 0.04752 2.05095 A40 0.81884 0.00103 -0.00761 -0.00189 -0.01006 0.80877 A41 0.83834 0.00050 -0.01458 -0.00252 -0.01793 0.82041 A42 0.72765 0.00094 -0.00623 0.00266 -0.00427 0.72338 A43 0.77467 0.00017 -0.01814 -0.00279 -0.02163 0.75304 A44 0.77510 0.00051 -0.02057 -0.00123 -0.02203 0.75307 A45 2.12384 0.00047 -0.01156 0.00197 -0.00966 2.11419 A46 0.90579 0.00174 -0.00642 -0.00166 -0.00899 0.89680 A47 1.03590 0.00107 -0.01661 -0.00579 -0.02313 1.01277 A48 1.90690 0.00015 -0.00046 -0.00125 -0.00193 1.90498 A49 1.72555 0.00042 -0.03240 0.00034 -0.03282 1.69273 A50 1.03888 0.00072 -0.01794 -0.00797 -0.02654 1.01234 A51 0.99240 -0.00007 -0.02456 -0.01434 -0.03884 0.95355 A52 1.51948 0.00006 0.00425 -0.00225 0.00262 1.52210 A53 1.94854 -0.00053 -0.04820 -0.00471 -0.05348 1.89506 A54 1.89105 0.00014 -0.00375 0.00167 -0.00221 1.88884 A55 1.72836 0.00050 -0.01535 -0.00340 -0.01915 1.70922 A56 1.50039 -0.00012 0.00489 0.00045 0.00570 1.50609 A57 1.93880 -0.00014 -0.02999 -0.00610 -0.03631 1.90249 A58 2.05859 -0.00027 -0.00257 0.00131 -0.00165 2.05694 A59 2.05210 -0.00015 -0.00461 0.00558 0.00027 2.05237 A60 2.15101 0.00025 -0.00263 -0.00630 -0.01187 2.13915 A61 0.81028 0.00094 -0.00663 -0.00061 -0.00787 0.80241 A62 0.84048 0.00026 -0.01526 -0.00326 -0.01949 0.82099 A63 2.19392 0.00172 0.02124 0.00506 0.02591 2.21983 A64 0.72828 0.00077 -0.00685 0.00312 -0.00461 0.72367 A65 2.14531 0.00025 0.01324 0.00083 0.01394 2.15925 A66 1.48522 0.00073 0.02674 0.00540 0.03256 1.51778 A67 1.33557 0.00173 0.03673 0.01233 0.04999 1.38556 A68 1.40643 0.00152 0.03384 0.00937 0.04364 1.45007 A69 2.02699 0.00182 0.03061 0.01138 0.04172 2.06871 A70 2.10144 -0.00002 -0.00271 -0.00784 -0.01273 2.08871 A71 2.13057 -0.00227 -0.01199 -0.00788 -0.02400 2.10657 A72 2.00374 0.00157 -0.00681 0.01117 0.00011 2.00385 A73 0.81587 0.00114 -0.00341 -0.00344 -0.00738 0.80849 A74 0.83620 0.00069 -0.00752 -0.00274 -0.01148 0.82472 A75 2.22090 0.00145 0.00874 0.00107 0.00920 2.23010 A76 0.73246 0.00104 -0.00982 0.00175 -0.00870 0.72376 A77 2.13646 0.00069 0.03487 -0.00450 0.03054 2.16699 A78 1.49118 0.00041 0.01094 0.00532 0.01620 1.50738 A79 1.36182 0.00167 0.03404 0.00989 0.04492 1.40674 A80 1.44876 0.00079 0.01310 0.00403 0.01779 1.46655 A81 2.04631 0.00199 0.02618 0.00798 0.03447 2.08078 A82 2.10021 -0.00019 -0.00334 -0.00667 -0.01215 2.08806 A83 2.13149 -0.00239 -0.01560 -0.00977 -0.03034 2.10115 A84 1.99526 0.00182 -0.00550 0.01481 0.00623 2.00149 D1 0.18114 0.00098 0.04942 -0.00202 0.04663 0.22777 D2 2.94528 -0.00084 -0.05371 -0.00272 -0.05437 2.89091 D3 -1.72113 0.00023 0.01744 0.00421 0.02121 -1.69992 D4 3.11206 0.00009 -0.01120 0.00122 -0.01016 3.10190 D5 -0.40699 -0.00173 -0.11432 0.00051 -0.11115 -0.51814 D6 1.20979 -0.00066 -0.04318 0.00744 -0.03558 1.17421 D7 2.25530 0.00121 0.02448 -0.00311 0.02130 2.27660 D8 -1.26375 -0.00061 -0.07864 -0.00381 -0.07970 -1.34345 D9 0.35302 0.00047 -0.00750 0.00312 -0.00412 0.34890 D10 1.91484 0.00052 0.02540 -0.00579 0.02022 1.93506 D11 -1.60421 -0.00130 -0.07772 -0.00649 -0.08078 -1.68499 D12 0.01256 -0.00023 -0.00658 0.00044 -0.00520 0.00736 D13 -0.16893 -0.00136 -0.04730 -0.00537 -0.05203 -0.22096 D14 -2.95698 0.00093 0.04917 0.00650 0.05437 -2.90260 D15 1.68277 -0.00030 -0.00287 -0.00617 -0.00856 1.67420 D16 -3.10023 -0.00045 0.01331 -0.00841 0.00519 -3.09504 D17 0.39490 0.00184 0.10978 0.00347 0.11159 0.50649 D18 -1.24854 0.00062 0.05775 -0.00921 0.04865 -1.19989 D19 -2.25354 -0.00154 -0.02963 -0.00246 -0.03137 -2.28491 D20 1.24160 0.00075 0.06684 0.00941 0.07503 1.31663 D21 -0.40184 -0.00048 0.01481 -0.00326 0.01209 -0.38975 D22 -1.92080 -0.00079 -0.03194 0.00044 -0.03159 -1.95239 D23 1.57433 0.00149 0.06453 0.01231 0.07481 1.64915 D24 -0.06911 0.00027 0.01249 -0.00036 0.01188 -0.05723 D25 2.39472 0.00039 -0.00145 0.01144 0.00984 2.40455 D26 -2.39165 -0.00038 -0.00701 -0.00934 -0.01572 -2.40737 D27 -3.11697 -0.00010 -0.00226 -0.00351 -0.00571 -3.12268 D28 1.63926 0.00071 0.00458 0.02034 0.02414 1.66340 D29 3.13609 -0.00006 -0.00098 -0.00045 -0.00142 3.13466 D30 2.41076 0.00022 0.00377 0.00538 0.00859 2.41935 D31 3.10963 0.00011 0.00363 0.00302 0.00654 3.11617 D32 -1.67673 -0.00066 -0.00193 -0.01776 -0.01902 -1.69575 D33 -2.40206 -0.00038 0.00281 -0.01193 -0.00901 -2.41107 D34 1.41267 -0.00006 -0.00361 0.00380 -0.00010 1.41257 D35 2.42390 0.00047 -0.00198 0.01045 0.00787 2.43177 D36 2.00613 -0.00005 0.00072 0.00451 0.00560 2.01174 D37 -2.70574 0.00007 -0.01620 0.00610 -0.01034 -2.71608 D38 -1.69451 0.00061 -0.01457 0.01276 -0.00237 -1.69688 D39 -2.11228 0.00008 -0.01187 0.00682 -0.00464 -2.11691 D40 -3.12905 0.00047 -0.00110 0.00204 0.00059 -3.12846 D41 -2.11782 0.00101 0.00053 0.00870 0.00856 -2.10926 D42 -2.53558 0.00048 0.00322 0.00276 0.00629 -2.52929 D43 2.70672 0.00038 -0.00204 -0.00188 -0.00379 2.70294 D44 -2.56523 0.00092 -0.00041 0.00477 0.00418 -2.56105 D45 -2.98299 0.00039 0.00229 -0.00117 0.00191 -2.98108 D46 -1.41804 0.00013 -0.00339 -0.00288 -0.00625 -1.42429 D47 -2.43509 -0.00047 0.00507 -0.00858 -0.00342 -2.43852 D48 -1.96796 -0.00020 -0.00261 -0.00687 -0.00951 -1.97747 D49 2.69699 0.00021 0.01943 -0.00522 0.01394 2.71093 D50 1.67994 -0.00039 0.02790 -0.01093 0.01676 1.69670 D51 2.14707 -0.00012 0.02021 -0.00921 0.01068 2.15775 D52 3.09045 -0.00012 0.00617 -0.00094 0.00545 3.09590 D53 2.07340 -0.00072 0.01463 -0.00664 0.00828 2.08167 D54 2.54053 -0.00045 0.00694 -0.00492 0.00219 2.54272 D55 -2.74597 0.00001 0.00180 0.00358 0.00533 -2.74063 D56 2.52017 -0.00058 0.01027 -0.00212 0.00816 2.52832 D57 2.98730 -0.00032 0.00258 -0.00041 0.00207 2.98937 D58 -2.53480 0.00045 -0.00691 0.00302 -0.00398 -2.53878 D59 -2.98318 0.00030 -0.00336 -0.00135 -0.00443 -2.98761 D60 2.02722 -0.00003 -0.00092 0.00033 -0.00046 2.02676 D61 -2.10184 0.00009 -0.02416 0.00634 -0.01749 -2.11933 D62 -3.13079 0.00039 -0.00252 0.00225 -0.00058 -3.13137 D63 2.70402 0.00024 0.00103 -0.00212 -0.00103 2.70298 D64 1.43123 -0.00009 0.00346 -0.00044 0.00294 1.43417 D65 -2.69783 0.00002 -0.01977 0.00557 -0.01409 -2.71191 D66 -2.11061 0.00076 -0.01158 0.00775 -0.00427 -2.11488 D67 -2.55899 0.00060 -0.00803 0.00338 -0.00473 -2.56372 D68 2.45141 0.00028 -0.00560 0.00506 -0.00075 2.45065 D69 -1.67765 0.00039 -0.02883 0.01107 -0.01778 -1.69543 D70 1.96164 0.00143 0.01005 0.01018 0.02087 1.98251 D71 1.03293 -0.00264 -0.01918 -0.02082 -0.03855 0.99438 D72 2.54956 -0.00058 -0.00206 -0.00604 -0.00832 2.54124 D73 2.99290 -0.00050 -0.00013 -0.00120 -0.00234 2.99056 D74 -1.98032 -0.00016 -0.00119 -0.00920 -0.01088 -1.99120 D75 2.14650 -0.00017 0.01131 -0.00965 0.00128 2.14778 D76 3.08799 -0.00028 0.00348 -0.00019 0.00392 3.09191 D77 -2.75185 -0.00019 0.00542 0.00465 0.00990 -2.74196 D78 -1.44189 0.00015 0.00436 -0.00335 0.00136 -1.44054 D79 2.68493 0.00014 0.01686 -0.00380 0.01351 2.69844 D80 2.08048 -0.00088 0.00113 -0.00630 -0.00448 2.07600 D81 2.52383 -0.00080 0.00306 -0.00146 0.00150 2.52533 D82 -2.44940 -0.00046 0.00200 -0.00946 -0.00704 -2.45644 D83 1.67742 -0.00046 0.01450 -0.00991 0.00512 1.68254 D84 -1.99149 -0.00169 -0.00101 -0.01492 -0.01466 -2.00614 D85 -0.99703 0.00220 0.02275 0.01295 0.03517 -0.96186 D86 0.36823 0.00041 -0.01213 0.00400 -0.00867 0.35957 D87 2.20393 0.00163 0.03331 0.00584 0.03839 2.24232 D88 -1.28065 -0.00055 -0.06292 -0.00797 -0.06970 -1.35036 D89 0.02641 -0.00033 -0.00875 0.00128 -0.00729 0.01912 D90 1.86210 0.00090 0.03670 0.00312 0.03977 1.90187 D91 -1.62248 -0.00128 -0.05953 -0.01069 -0.06832 -1.69080 D92 -1.66389 0.00002 0.00417 0.00368 0.00737 -1.65652 D93 0.17180 0.00124 0.04961 0.00552 0.05442 0.22623 D94 2.97041 -0.00094 -0.04662 -0.00829 -0.05367 2.91674 D95 1.25082 -0.00088 -0.06041 0.00750 -0.05281 1.19800 D96 3.08651 0.00035 -0.01497 0.00934 -0.00576 3.08075 D97 -0.39807 -0.00183 -0.11120 -0.00447 -0.11385 -0.51192 D98 -0.41393 -0.00050 0.01110 -0.00049 0.01065 -0.40329 D99 -2.25016 -0.00146 -0.02775 0.00093 -0.02646 -2.27662 D100 1.26555 0.00059 0.07101 0.00307 0.07188 1.33743 D101 -0.08361 0.00020 0.01214 0.00355 0.01448 -0.06913 D102 -1.91984 -0.00076 -0.02671 0.00497 -0.02262 -1.94246 D103 1.59587 0.00129 0.07205 0.00710 0.07572 1.67158 D104 1.63268 -0.00010 -0.01421 0.00070 -0.01302 1.61966 D105 -0.20355 -0.00106 -0.05306 0.00212 -0.05012 -0.25367 D106 -2.97103 0.00099 0.04571 0.00425 0.04822 -2.92281 D107 -1.28281 0.00081 0.05000 -0.00259 0.04724 -1.23557 D108 -3.11904 -0.00015 0.01114 -0.00117 0.01014 -3.10890 D109 0.39667 0.00189 0.10991 0.00096 0.10848 0.50514 Item Value Threshold Converged? Maximum Force 0.004552 0.000450 NO RMS Force 0.001003 0.000300 NO Maximum Displacement 0.105493 0.001800 NO RMS Displacement 0.017930 0.001200 NO Predicted change in Energy=-2.239390D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.946187 2.033067 -2.197062 2 1 0 2.571005 2.906732 -2.132125 3 6 0 0.918303 1.907796 -1.285914 4 1 0 0.634446 2.755467 -0.688205 5 1 0 0.134716 1.191489 -1.439414 6 6 0 2.393530 0.976767 -2.963705 7 1 0 3.226635 1.113956 -3.629396 8 1 0 1.727743 0.182250 -3.240070 9 6 0 2.318352 -0.377489 -0.519367 10 1 0 1.679569 -1.236541 -0.630072 11 6 0 1.866690 0.664399 0.261450 12 1 0 1.012107 0.520944 0.898088 13 1 0 2.533501 1.444682 0.572263 14 6 0 3.364095 -0.239866 -1.408793 15 1 0 3.658431 -1.076199 -2.016801 16 1 0 4.141371 0.476279 -1.225758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076060 0.000000 3 C 1.379286 2.108405 0.000000 4 H 2.125835 2.420340 1.075350 0.000000 5 H 2.136284 3.058988 1.072691 1.805567 0.000000 6 C 1.379720 2.108977 2.420350 3.381722 2.733461 7 H 2.129764 2.426049 3.383857 4.250247 3.789723 8 H 2.135675 3.059646 2.729730 3.785334 2.607424 9 C 2.960396 3.667551 2.787518 3.560822 2.841909 10 H 3.635502 4.496391 3.300986 4.126959 2.989471 11 C 2.814933 3.354596 2.199957 2.606307 2.484049 12 H 3.569169 4.159848 2.588826 2.766233 2.585220 13 H 2.891417 3.074526 2.505227 2.629324 3.140879 14 C 2.792500 3.324647 3.257215 4.116096 3.532507 15 H 3.554125 4.130318 4.116639 5.058785 4.229935 16 H 2.861093 3.032268 3.527184 4.216892 4.075593 6 7 8 9 10 6 C 0.000000 7 H 1.075188 0.000000 8 H 1.072804 1.807299 0.000000 9 C 2.795434 3.566744 2.839780 0.000000 10 H 3.294589 4.112687 2.971091 1.076229 0.000000 11 C 3.282797 4.146110 3.537290 1.378116 2.107937 12 H 4.126687 5.074831 4.213217 2.126649 2.422712 13 H 3.569538 4.271270 4.095957 2.135007 3.060027 14 C 2.199987 2.604382 2.491868 1.379709 2.106512 15 H 2.590612 2.753850 2.609145 2.127514 2.421698 16 H 2.515133 2.649688 3.157452 2.133379 3.057623 11 12 13 14 15 11 C 0.000000 12 H 1.075268 0.000000 13 H 1.072419 1.809446 0.000000 14 C 2.418600 3.381180 2.729866 0.000000 15 H 3.380894 4.248585 3.784648 1.075063 0.000000 16 H 2.724215 3.782197 2.599217 1.072624 1.808083 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 -1.455072 0.048367 -0.286999 2 1 0 -1.863937 0.057995 -1.282309 3 6 0 -1.019468 1.245634 0.241423 4 1 0 -1.284760 2.166963 -0.245557 5 1 0 -0.820124 1.340669 1.291135 6 6 0 -1.115306 -1.172761 0.258008 7 1 0 -1.444643 -2.080169 -0.215463 8 1 0 -0.913487 -1.265031 1.307610 9 6 0 1.446140 -0.053738 0.293075 10 1 0 1.810654 -0.079100 1.305377 11 6 0 1.124827 1.173625 -0.245017 12 1 0 1.433676 2.072580 0.257669 13 1 0 0.956243 1.282347 -1.298507 14 6 0 1.020950 -1.242676 -0.263015 15 1 0 1.274092 -2.172772 0.213012 16 1 0 0.839856 -1.314192 -1.317819 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5631969 3.6478053 2.3150622 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 227.5349909112 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) = -231.614793247 A.U. after 14 cycles Convg = 0.1947D-08 -V/T = 2.0021 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 0.001707025 0.000614998 0.001382511 2 1 0.000717846 -0.000459877 0.000800427 3 6 0.000174143 -0.005454865 0.009181075 4 1 0.000130306 -0.000470039 -0.000042283 5 1 0.000594700 -0.000339215 -0.001598709 6 6 0.005989175 -0.009527878 0.006571264 7 1 -0.000504328 0.000212108 0.000195417 8 1 -0.001096329 0.000887208 0.000385406 9 6 -0.001272440 -0.001057655 -0.002259787 10 1 -0.000246822 0.000057856 0.000176199 11 6 -0.006438570 0.009535224 -0.005966665 12 1 0.001028324 -0.000017534 0.000351141 13 1 0.001129128 -0.000432612 -0.000542333 14 6 -0.001583433 0.005471247 -0.009605788 15 1 0.000135607 0.000289820 0.000337362 16 1 -0.000464334 0.000691214 0.000634763 ------------------------------------------------------------------- Cartesian Forces: Max 0.009605788 RMS 0.003538773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002601139 RMS 0.000626064 Search for a local minimum. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 DE= -2.44D-03 DEPred=-2.24D-03 R= 1.09D+00 SS= 1.41D+00 RLast= 5.83D-01 DXNew= 1.4270D+00 1.7490D+00 Trust test= 1.09D+00 RLast= 5.83D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01238 0.01808 0.01866 0.02491 0.02744 Eigenvalues --- 0.03319 0.03793 0.04029 0.04089 0.04338 Eigenvalues --- 0.04365 0.04670 0.04763 0.05456 0.05485 Eigenvalues --- 0.05718 0.05995 0.06296 0.06555 0.06618 Eigenvalues --- 0.07180 0.08067 0.09399 0.09680 0.09749 Eigenvalues --- 0.10890 0.26000 0.26266 0.26462 0.26528 Eigenvalues --- 0.27667 0.28112 0.29187 0.29311 0.32055 Eigenvalues --- 0.32551 0.33080 0.33555 0.36526 0.36530 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.18919857D-04 EMin= 1.23821211D-02 Quartic linear search produced a step of 0.02228. Iteration 1 RMS(Cart)= 0.00277896 RMS(Int)= 0.00002156 Iteration 2 RMS(Cart)= 0.00000735 RMS(Int)= 0.00001727 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001727 Iteration 1 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000332 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03346 0.00009 -0.00001 0.00026 0.00025 2.03371 R2 2.60647 0.00218 0.00034 0.00408 0.00444 2.61091 R3 2.60729 0.00198 0.00031 0.00397 0.00428 2.61157 R4 5.59434 -0.00109 0.00257 -0.00950 -0.00694 5.58740 R5 5.31945 -0.00121 0.00164 -0.01197 -0.01037 5.30909 R6 5.46399 -0.00074 0.00337 -0.01665 -0.01328 5.45071 R7 5.27706 -0.00081 0.00076 0.00009 0.00083 5.27789 R8 5.40668 -0.00045 0.00216 -0.00661 -0.00444 5.40224 R9 2.03212 0.00048 -0.00009 -0.00105 -0.00113 2.03099 R10 2.02709 -0.00003 0.00015 -0.00054 -0.00036 2.02674 R11 5.26765 -0.00054 0.00095 0.00149 0.00242 5.27006 R12 4.15732 -0.00247 0.00000 0.00000 0.00000 4.15731 R13 4.89217 -0.00157 0.00131 -0.00052 0.00079 4.89296 R14 4.73419 -0.00074 0.00201 0.00568 0.00773 4.74192 R15 4.92521 -0.00170 0.00016 -0.00281 -0.00266 4.92255 R16 5.37043 -0.00019 0.00270 -0.00300 -0.00028 5.37015 R17 4.69417 -0.00079 0.00227 0.00680 0.00908 4.70325 R18 2.03181 0.00046 0.00009 -0.00079 -0.00070 2.03111 R19 2.02731 0.00010 0.00023 -0.00018 0.00007 2.02737 R20 5.28260 -0.00133 0.00188 -0.00997 -0.00812 5.27449 R21 4.15737 -0.00260 0.00000 0.00000 0.00000 4.15737 R22 4.89555 -0.00160 0.00042 0.00007 0.00050 4.89605 R23 4.75291 -0.00102 0.00170 0.00200 0.00371 4.75662 R24 4.92157 -0.00178 0.00123 -0.00252 -0.00129 4.92028 R25 5.36641 -0.00066 0.00387 -0.01033 -0.00644 5.35997 R26 4.70895 -0.00081 0.00223 0.00719 0.00945 4.71839 R27 2.03378 0.00008 -0.00002 0.00022 0.00020 2.03398 R28 2.60426 0.00234 0.00037 0.00487 0.00525 2.60951 R29 2.60727 0.00192 0.00032 0.00324 0.00357 2.61084 R30 2.03196 0.00030 0.00004 -0.00091 -0.00086 2.03110 R31 2.02658 0.00030 0.00021 0.00006 0.00029 2.02687 R32 2.03157 0.00042 0.00000 -0.00089 -0.00088 2.03069 R33 2.02697 0.00040 0.00014 -0.00014 0.00001 2.02698 A1 2.05623 -0.00008 -0.00005 0.00228 0.00224 2.05847 A2 2.05653 -0.00005 0.00003 0.00145 0.00147 2.05800 A3 2.15786 0.00006 -0.00035 -0.00124 -0.00159 2.15627 A4 1.93741 -0.00015 -0.00022 -0.00247 -0.00269 1.93472 A5 1.56027 -0.00027 -0.00006 -0.00353 -0.00359 1.55668 A6 1.92728 -0.00016 -0.00008 -0.00297 -0.00306 1.92422 A7 1.54658 -0.00027 0.00002 -0.00320 -0.00318 1.54340 A8 2.14022 0.00006 -0.00023 -0.00247 -0.00276 2.13747 A9 1.68907 0.00053 -0.00066 0.00492 0.00425 1.69331 A10 1.87350 0.00032 -0.00100 0.00461 0.00360 1.87710 A11 1.69331 0.00031 -0.00031 0.00105 0.00074 1.69405 A12 1.88656 0.00007 -0.00066 0.00027 -0.00039 1.88616 A13 0.74658 0.00039 -0.00044 0.00161 0.00117 0.74774 A14 0.74968 0.00034 -0.00042 0.00086 0.00043 0.75011 A15 0.89188 0.00099 -0.00016 0.00211 0.00195 0.89383 A16 1.00108 0.00071 -0.00047 0.00032 -0.00015 1.00093 A17 1.00139 0.00068 -0.00043 0.00014 -0.00030 1.00109 A18 0.93760 0.00036 -0.00070 -0.00239 -0.00309 0.93451 A19 2.08552 0.00003 -0.00021 0.00114 0.00091 2.08643 A20 2.10656 -0.00103 -0.00081 -0.00529 -0.00617 2.10039 A21 2.18823 -0.00003 0.00055 -0.00721 -0.00667 2.18156 A22 1.99665 0.00067 0.00018 0.00655 0.00670 2.00335 A23 2.24718 0.00072 0.00007 -0.00017 -0.00011 2.24708 A24 1.53373 0.00006 0.00020 -0.00264 -0.00244 1.53129 A25 1.47429 0.00033 0.00030 0.00212 0.00243 1.47672 A26 1.35867 0.00095 0.00138 0.00766 0.00906 1.36773 A27 2.04167 0.00107 0.00111 0.00474 0.00579 2.04746 A28 0.81017 0.00066 -0.00018 0.00069 0.00051 0.81068 A29 0.82393 0.00040 -0.00025 -0.00076 -0.00102 0.82291 A30 0.72556 0.00042 -0.00021 0.00042 0.00020 0.72576 A31 2.09159 -0.00018 -0.00032 -0.00122 -0.00156 2.09003 A32 2.10473 -0.00080 -0.00054 -0.00383 -0.00443 2.10030 A33 2.16749 0.00032 0.00022 -0.00133 -0.00112 2.16637 A34 1.99970 0.00049 0.00004 0.00445 0.00444 2.00414 A35 2.24469 0.00076 0.00049 0.00115 0.00164 2.24632 A36 1.51986 0.00011 0.00074 -0.00160 -0.00087 1.51900 A37 1.48544 0.00028 0.00081 0.00143 0.00225 1.48769 A38 1.37992 0.00087 0.00119 0.00631 0.00753 1.38745 A39 2.05095 0.00109 0.00106 0.00468 0.00572 2.05666 A40 0.80877 0.00068 -0.00022 0.00177 0.00154 0.81031 A41 0.82041 0.00047 -0.00040 0.00063 0.00022 0.82063 A42 0.72338 0.00048 -0.00010 0.00086 0.00076 0.72414 A43 0.75304 0.00025 -0.00048 0.00043 -0.00006 0.75299 A44 0.75307 0.00032 -0.00049 0.00125 0.00076 0.75383 A45 2.11419 0.00028 -0.00022 0.00206 0.00184 2.11603 A46 0.89680 0.00095 -0.00020 0.00161 0.00140 0.89820 A47 1.01277 0.00062 -0.00052 -0.00075 -0.00129 1.01148 A48 1.90498 0.00000 -0.00004 -0.00142 -0.00147 1.90351 A49 1.69273 0.00048 -0.00073 0.00455 0.00380 1.69654 A50 1.01234 0.00056 -0.00059 -0.00116 -0.00176 1.01058 A51 0.95355 0.00023 -0.00087 -0.00417 -0.00505 0.94851 A52 1.52210 -0.00003 0.00006 -0.00149 -0.00141 1.52068 A53 1.89506 0.00012 -0.00119 0.00247 0.00127 1.89633 A54 1.88884 0.00008 -0.00005 0.00089 0.00084 1.88968 A55 1.70922 0.00026 -0.00043 -0.00001 -0.00044 1.70878 A56 1.50609 -0.00001 0.00013 0.00020 0.00033 1.50642 A57 1.90249 -0.00001 -0.00081 -0.00105 -0.00187 1.90062 A58 2.05694 -0.00012 -0.00004 0.00062 0.00058 2.05751 A59 2.05237 -0.00003 0.00001 0.00267 0.00267 2.05504 A60 2.13915 0.00011 -0.00026 -0.00178 -0.00208 2.13706 A61 0.80241 0.00074 -0.00018 0.00227 0.00209 0.80450 A62 0.82099 0.00036 -0.00043 0.00039 -0.00006 0.82093 A63 2.21983 0.00091 0.00058 0.00315 0.00372 2.22355 A64 0.72367 0.00046 -0.00010 0.00112 0.00100 0.72468 A65 2.15925 0.00032 0.00031 -0.00050 -0.00020 2.15904 A66 1.51778 0.00016 0.00073 -0.00155 -0.00082 1.51697 A67 1.38556 0.00081 0.00111 0.00582 0.00697 1.39253 A68 1.45007 0.00055 0.00097 0.00448 0.00547 1.45554 A69 2.06871 0.00096 0.00093 0.00379 0.00467 2.07337 A70 2.08871 -0.00004 -0.00028 0.00010 -0.00021 2.08850 A71 2.10657 -0.00093 -0.00053 -0.00489 -0.00547 2.10109 A72 2.00385 0.00049 0.00000 0.00383 0.00377 2.00762 A73 0.80849 0.00062 -0.00016 0.00049 0.00032 0.80881 A74 0.82472 0.00035 -0.00026 -0.00065 -0.00092 0.82380 A75 2.23010 0.00082 0.00021 0.00139 0.00159 2.23169 A76 0.72376 0.00044 -0.00019 0.00066 0.00045 0.72420 A77 2.16699 0.00011 0.00068 -0.00577 -0.00508 2.16191 A78 1.50738 0.00022 0.00036 -0.00034 0.00002 1.50740 A79 1.40674 0.00066 0.00100 0.00339 0.00441 1.41115 A80 1.46655 0.00046 0.00040 0.00322 0.00363 1.47018 A81 2.08078 0.00082 0.00077 0.00123 0.00195 2.08274 A82 2.08806 -0.00004 -0.00027 0.00117 0.00088 2.08893 A83 2.10115 -0.00080 -0.00068 -0.00393 -0.00466 2.09649 A84 2.00149 0.00047 0.00014 0.00494 0.00505 2.00654 D1 0.22777 0.00040 0.00104 -0.00276 -0.00173 0.22604 D2 2.89091 -0.00020 -0.00121 0.00471 0.00350 2.89441 D3 -1.69992 0.00030 0.00047 0.00636 0.00681 -1.69312 D4 3.10190 0.00014 -0.00023 0.00293 0.00268 3.10458 D5 -0.51814 -0.00047 -0.00248 0.01040 0.00791 -0.51023 D6 1.17421 0.00004 -0.00079 0.01205 0.01122 1.18543 D7 2.27660 0.00053 0.00047 -0.00218 -0.00170 2.27489 D8 -1.34345 -0.00008 -0.00178 0.00529 0.00353 -1.33992 D9 0.34890 0.00043 -0.00009 0.00694 0.00684 0.35574 D10 1.93506 0.00024 0.00045 -0.00304 -0.00259 1.93247 D11 -1.68499 -0.00036 -0.00180 0.00443 0.00265 -1.68234 D12 0.00736 0.00014 -0.00012 0.00607 0.00595 0.01332 D13 -0.22096 -0.00071 -0.00116 -0.00237 -0.00352 -0.22448 D14 -2.90260 0.00038 0.00121 -0.00202 -0.00084 -2.90344 D15 1.67420 -0.00044 -0.00019 -0.00695 -0.00714 1.66706 D16 -3.09504 -0.00044 0.00012 -0.00818 -0.00805 -3.10309 D17 0.50649 0.00065 0.00249 -0.00784 -0.00536 0.50113 D18 -1.19989 -0.00016 0.00108 -0.01276 -0.01166 -1.21155 D19 -2.28491 -0.00072 -0.00070 -0.00070 -0.00139 -2.28629 D20 1.31663 0.00037 0.00167 -0.00035 0.00130 1.31792 D21 -0.38975 -0.00044 0.00027 -0.00527 -0.00500 -0.39476 D22 -1.95239 -0.00041 -0.00070 0.00112 0.00042 -1.95197 D23 1.64915 0.00067 0.00167 0.00147 0.00311 1.65225 D24 -0.05723 -0.00014 0.00026 -0.00345 -0.00319 -0.06043 D25 2.40455 0.00014 0.00022 0.00602 0.00625 2.41080 D26 -2.40737 -0.00002 -0.00035 -0.00291 -0.00325 -2.41062 D27 -3.12268 -0.00004 -0.00013 -0.00134 -0.00147 -3.12415 D28 1.66340 0.00012 0.00054 0.00889 0.00942 1.67282 D29 3.13466 -0.00003 -0.00003 -0.00004 -0.00007 3.13459 D30 2.41935 -0.00005 0.00019 0.00153 0.00171 2.42106 D31 3.11617 0.00006 0.00015 0.00235 0.00249 3.11866 D32 -1.69575 -0.00009 -0.00042 -0.00659 -0.00701 -1.70276 D33 -2.41107 -0.00011 -0.00020 -0.00502 -0.00522 -2.41629 D34 1.41257 0.00006 0.00000 0.00580 0.00580 1.41837 D35 2.43177 0.00017 0.00018 0.00610 0.00627 2.43804 D36 2.01174 0.00004 0.00012 -0.00163 -0.00150 2.01024 D37 -2.71608 0.00012 -0.00023 0.00703 0.00680 -2.70928 D38 -1.69688 0.00022 -0.00005 0.00733 0.00727 -1.68961 D39 -2.11691 0.00010 -0.00010 -0.00039 -0.00050 -2.11741 D40 -3.12846 0.00022 0.00001 0.00429 0.00431 -3.12415 D41 -2.10926 0.00032 0.00019 0.00460 0.00478 -2.10449 D42 -2.52929 0.00020 0.00014 -0.00313 -0.00299 -2.53229 D43 2.70294 0.00025 -0.00008 0.00368 0.00360 2.70654 D44 -2.56105 0.00035 0.00009 0.00398 0.00407 -2.55698 D45 -2.98108 0.00023 0.00004 -0.00375 -0.00369 -2.98478 D46 -1.42429 0.00002 -0.00014 -0.00342 -0.00357 -1.42785 D47 -2.43852 -0.00013 -0.00008 -0.00450 -0.00457 -2.44309 D48 -1.97747 -0.00006 -0.00021 0.00050 0.00029 -1.97718 D49 2.71093 -0.00011 0.00031 -0.00743 -0.00714 2.70380 D50 1.69670 -0.00026 0.00037 -0.00851 -0.00814 1.68856 D51 2.15775 -0.00019 0.00024 -0.00351 -0.00328 2.15447 D52 3.09590 -0.00013 0.00012 -0.00290 -0.00278 3.09313 D53 2.08167 -0.00028 0.00018 -0.00398 -0.00378 2.07789 D54 2.54272 -0.00020 0.00005 0.00102 0.00107 2.54380 D55 -2.74063 -0.00013 0.00012 -0.00113 -0.00103 -2.74166 D56 2.52832 -0.00028 0.00018 -0.00221 -0.00203 2.52630 D57 2.98937 -0.00021 0.00005 0.00279 0.00283 2.99220 D58 -2.53878 0.00025 -0.00009 -0.00098 -0.00107 -2.53985 D59 -2.98761 0.00027 -0.00010 -0.00266 -0.00275 -2.99036 D60 2.02676 -0.00008 -0.00001 -0.00358 -0.00359 2.02317 D61 -2.11933 0.00013 -0.00039 0.00111 0.00073 -2.11860 D62 -3.13137 0.00026 -0.00001 0.00493 0.00492 -3.12645 D63 2.70298 0.00028 -0.00002 0.00324 0.00323 2.70622 D64 1.43417 -0.00006 0.00007 0.00232 0.00239 1.43656 D65 -2.71191 0.00014 -0.00031 0.00702 0.00671 -2.70521 D66 -2.11488 0.00034 -0.00010 0.00562 0.00551 -2.10938 D67 -2.56372 0.00036 -0.00011 0.00393 0.00382 -2.55989 D68 2.45065 0.00002 -0.00002 0.00301 0.00299 2.45364 D69 -1.69543 0.00022 -0.00040 0.00771 0.00730 -1.68813 D70 1.98251 0.00054 0.00047 0.00637 0.00686 1.98938 D71 0.99438 -0.00114 -0.00086 -0.00994 -0.01079 0.98359 D72 2.54124 -0.00022 -0.00019 0.00181 0.00163 2.54286 D73 2.99056 -0.00029 -0.00005 0.00279 0.00271 2.99327 D74 -1.99120 -0.00010 -0.00024 -0.00038 -0.00064 -1.99184 D75 2.14778 -0.00012 0.00003 -0.00141 -0.00139 2.14639 D76 3.09191 -0.00011 0.00009 -0.00176 -0.00167 3.09024 D77 -2.74196 -0.00018 0.00022 -0.00079 -0.00058 -2.74254 D78 -1.44054 0.00001 0.00003 -0.00396 -0.00393 -1.44447 D79 2.69844 -0.00001 0.00030 -0.00499 -0.00468 2.69376 D80 2.07600 -0.00022 -0.00010 -0.00180 -0.00189 2.07412 D81 2.52533 -0.00029 0.00003 -0.00083 -0.00080 2.52453 D82 -2.45644 -0.00009 -0.00016 -0.00400 -0.00415 -2.46059 D83 1.68254 -0.00012 0.00011 -0.00502 -0.00490 1.67764 D84 -2.00614 -0.00062 -0.00033 -0.00773 -0.00805 -2.01419 D85 -0.96186 0.00089 0.00078 0.00526 0.00604 -0.95582 D86 0.35957 0.00038 -0.00019 0.00593 0.00574 0.36530 D87 2.24232 0.00083 0.00086 0.00336 0.00420 2.24651 D88 -1.35036 -0.00026 -0.00155 0.00190 0.00036 -1.35000 D89 0.01912 0.00010 -0.00016 0.00450 0.00435 0.02347 D90 1.90187 0.00055 0.00089 0.00193 0.00281 1.90468 D91 -1.69080 -0.00054 -0.00152 0.00047 -0.00103 -1.69183 D92 -1.65652 0.00016 0.00016 0.00461 0.00478 -1.65174 D93 0.22623 0.00061 0.00121 0.00204 0.00324 0.22947 D94 2.91674 -0.00048 -0.00120 0.00058 -0.00059 2.91615 D95 1.19800 -0.00001 -0.00118 0.01113 0.00996 1.20796 D96 3.08075 0.00044 -0.00013 0.00856 0.00842 3.08917 D97 -0.51192 -0.00065 -0.00254 0.00710 0.00458 -0.50734 D98 -0.40329 -0.00030 0.00024 -0.00244 -0.00220 -0.40548 D99 -2.27662 -0.00067 -0.00059 0.00167 0.00109 -2.27553 D100 1.33743 0.00008 0.00160 -0.00488 -0.00329 1.33414 D101 -0.06913 -0.00003 0.00032 -0.00086 -0.00055 -0.06968 D102 -1.94246 -0.00040 -0.00050 0.00325 0.00274 -1.93973 D103 1.67158 0.00034 0.00169 -0.00330 -0.00164 1.66995 D104 1.61966 0.00000 -0.00029 -0.00018 -0.00046 1.61920 D105 -0.25367 -0.00037 -0.00112 0.00394 0.00283 -0.25084 D106 -2.92281 0.00037 0.00107 -0.00262 -0.00154 -2.92435 D107 -1.23557 0.00018 0.00105 -0.00637 -0.00530 -1.24087 D108 -3.10890 -0.00020 0.00023 -0.00225 -0.00201 -3.11092 D109 0.50514 0.00055 0.00242 -0.00881 -0.00639 0.49876 Item Value Threshold Converged? Maximum Force 0.001640 0.000450 NO RMS Force 0.000342 0.000300 NO Maximum Displacement 0.017671 0.001800 NO RMS Displacement 0.002781 0.001200 NO Predicted change in Energy=-1.115895D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.948307 2.033276 -2.193475 2 1 0 2.575419 2.905261 -2.125967 3 6 0 0.913800 1.908031 -1.286269 4 1 0 0.628619 2.753832 -0.687614 5 1 0 0.134723 1.189076 -1.448765 6 6 0 2.392832 0.974622 -2.962582 7 1 0 3.224645 1.112004 -3.629252 8 1 0 1.720848 0.184785 -3.237497 9 6 0 2.316939 -0.377723 -0.522120 10 1 0 1.676958 -1.236148 -0.631781 11 6 0 1.867187 0.667465 0.260293 12 1 0 1.015452 0.524738 0.900134 13 1 0 2.540318 1.444021 0.567323 14 6 0 3.367232 -0.240958 -1.409245 15 1 0 3.662601 -1.076370 -2.017193 16 1 0 4.140799 0.477822 -1.220867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076191 0.000000 3 C 1.381634 2.111999 0.000000 4 H 2.128002 2.425246 1.074754 0.000000 5 H 2.134561 3.059557 1.072502 1.808797 0.000000 6 C 1.381983 2.112020 2.422563 3.384304 2.727029 7 H 2.130549 2.428401 3.385739 4.253021 3.782602 8 H 2.135097 3.060520 2.725471 3.780856 2.593059 9 C 2.956726 3.662938 2.788797 3.561523 2.841759 10 H 3.633407 4.493450 3.301003 4.125782 2.987919 11 C 2.809448 3.347172 2.199955 2.604901 2.488853 12 H 3.565995 4.154235 2.589245 2.763955 2.595064 13 H 2.884390 3.064354 2.509317 2.635350 3.149047 14 C 2.792938 3.322551 3.263832 4.121834 3.534922 15 H 3.555246 4.128823 4.122718 5.063919 4.230990 16 H 2.858745 3.026892 3.530339 4.219003 4.075103 6 7 8 9 10 6 C 0.000000 7 H 1.074819 0.000000 8 H 1.072839 1.809589 0.000000 9 C 2.791138 3.563353 2.836373 0.000000 10 H 3.291293 4.110229 2.968288 1.076333 0.000000 11 C 3.279874 4.143534 3.533969 1.380893 2.110859 12 H 4.125548 5.073534 4.211074 2.128640 2.425917 13 H 3.564031 4.264948 4.090705 2.134370 3.060481 14 C 2.199987 2.603702 2.496866 1.381597 2.109948 15 H 2.590877 2.753093 2.617261 2.129356 2.426452 16 H 2.517095 2.653647 3.163673 2.132292 3.058631 11 12 13 14 15 11 C 0.000000 12 H 1.074811 0.000000 13 H 1.072573 1.811370 0.000000 14 C 2.421307 3.383842 2.725759 0.000000 15 H 3.383994 4.252263 3.780425 1.074596 0.000000 16 H 2.720131 3.777385 2.587026 1.072631 1.810614 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 -1.452506 0.030247 -0.291330 2 1 0 -1.857042 0.033696 -1.288588 3 6 0 -1.037520 1.234841 0.243134 4 1 0 -1.312838 2.153105 -0.242755 5 1 0 -0.843316 1.323031 1.294213 6 6 0 -1.097955 -1.186917 0.258835 7 1 0 -1.416023 -2.098562 -0.213364 8 1 0 -0.899896 -1.269363 1.310005 9 6 0 1.444449 -0.035739 0.296482 10 1 0 1.808244 -0.054163 1.309304 11 6 0 1.106785 1.188264 -0.246349 12 1 0 1.405678 2.092096 0.252618 13 1 0 0.939567 1.286325 -1.301259 14 6 0 1.038751 -1.232029 -0.263080 15 1 0 1.303301 -2.158742 0.212286 16 1 0 0.860301 -1.299427 -1.318613 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5535298 3.6508935 2.3164298 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 227.4474492961 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) = -231.614963369 A.U. after 11 cycles Convg = 0.7315D-08 -V/T = 2.0022 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 0.000358978 -0.000650749 0.000802770 2 1 0.000596592 -0.000624659 0.000852276 3 6 0.003519142 -0.005956231 0.007456184 4 1 -0.000246719 -0.000305352 0.000051048 5 1 0.000156086 -0.000117113 -0.001024869 6 6 0.005106887 -0.006973075 0.008221792 7 1 -0.000360932 -0.000060620 -0.000022396 8 1 -0.000643728 0.000659346 0.000211833 9 6 -0.000454226 0.000334879 -0.001221982 10 1 -0.000122080 0.000193627 0.000019063 11 6 -0.005192584 0.007171514 -0.007982971 12 1 0.000811944 0.000103645 0.000518602 13 1 0.000620795 -0.000244686 -0.000356302 14 6 -0.004335076 0.005885682 -0.007981353 15 1 0.000382556 0.000164840 0.000236195 16 1 -0.000197637 0.000418954 0.000220111 ------------------------------------------------------------------- Cartesian Forces: Max 0.008221792 RMS 0.003271805 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002353141 RMS 0.000499244 Search for a local minimum. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 DE= -1.70D-04 DEPred=-1.12D-04 R= 1.52D+00 SS= 1.41D+00 RLast= 6.37D-02 DXNew= 2.4000D+00 1.9098D-01 Trust test= 1.52D+00 RLast= 6.37D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.01217 0.01429 0.01818 0.01928 0.02499 Eigenvalues --- 0.03318 0.03543 0.03843 0.04039 0.04109 Eigenvalues --- 0.04362 0.04673 0.04734 0.05350 0.05476 Eigenvalues --- 0.05681 0.05928 0.06265 0.06546 0.06635 Eigenvalues --- 0.07117 0.08210 0.09347 0.09606 0.09729 Eigenvalues --- 0.10409 0.25889 0.26194 0.26244 0.26485 Eigenvalues --- 0.27643 0.28100 0.29183 0.29907 0.32090 Eigenvalues --- 0.32522 0.33322 0.36475 0.36526 0.40506 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-3.25728331D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.14480 -1.14480 Iteration 1 RMS(Cart)= 0.00559738 RMS(Int)= 0.00006668 Iteration 2 RMS(Cart)= 0.00002543 RMS(Int)= 0.00005264 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005264 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03371 -0.00011 0.00028 -0.00082 -0.00054 2.03316 R2 2.61091 0.00071 0.00508 -0.00290 0.00228 2.61319 R3 2.61157 0.00056 0.00490 -0.00312 0.00184 2.61341 R4 5.58740 -0.00112 -0.00794 -0.00675 -0.01474 5.57266 R5 5.30909 -0.00155 -0.01187 -0.00993 -0.02190 5.28718 R6 5.45071 -0.00088 -0.01520 -0.01263 -0.02791 5.42280 R7 5.27789 -0.00131 0.00095 -0.00362 -0.00271 5.27517 R8 5.40224 -0.00068 -0.00508 -0.00589 -0.01106 5.39118 R9 2.03099 0.00054 -0.00129 0.00006 -0.00120 2.02979 R10 2.02674 0.00017 -0.00041 0.00064 0.00030 2.02704 R11 5.27006 -0.00115 0.00277 -0.00259 0.00012 5.27018 R12 4.15731 -0.00226 0.00000 0.00000 0.00003 4.15734 R13 4.89296 -0.00130 0.00091 0.00388 0.00482 4.89779 R14 4.74192 -0.00090 0.00885 0.00407 0.01305 4.75497 R15 4.92255 -0.00140 -0.00304 -0.00047 -0.00348 4.91907 R16 5.37015 -0.00044 -0.00032 -0.00103 -0.00143 5.36871 R17 4.70325 -0.00086 0.01039 0.00788 0.01825 4.72150 R18 2.03111 0.00046 -0.00080 -0.00013 -0.00092 2.03020 R19 2.02737 0.00015 0.00008 0.00016 0.00027 2.02764 R20 5.27449 -0.00155 -0.00929 -0.00638 -0.01572 5.25877 R21 4.15737 -0.00235 0.00000 0.00000 0.00003 4.15741 R22 4.89605 -0.00132 0.00057 0.00278 0.00339 4.89944 R23 4.75662 -0.00109 0.00425 0.00089 0.00513 4.76175 R24 4.92028 -0.00150 -0.00147 0.00077 -0.00068 4.91961 R25 5.35997 -0.00075 -0.00737 -0.00470 -0.01208 5.34788 R26 4.71839 -0.00094 0.01081 0.00575 0.01663 4.73503 R27 2.03398 -0.00008 0.00023 -0.00068 -0.00046 2.03352 R28 2.60951 0.00076 0.00601 -0.00279 0.00334 2.61285 R29 2.61084 0.00065 0.00409 -0.00282 0.00133 2.61217 R30 2.03110 0.00033 -0.00099 -0.00021 -0.00118 2.02991 R31 2.02687 0.00030 0.00033 0.00014 0.00050 2.02737 R32 2.03069 0.00044 -0.00101 0.00003 -0.00098 2.02971 R33 2.02698 0.00043 0.00001 0.00036 0.00039 2.02737 A1 2.05847 0.00001 0.00256 0.00152 0.00417 2.06264 A2 2.05800 0.00002 0.00169 0.00108 0.00277 2.06078 A3 2.15627 -0.00004 -0.00182 -0.00345 -0.00528 2.15098 A4 1.93472 -0.00013 -0.00308 -0.00395 -0.00707 1.92765 A5 1.55668 -0.00026 -0.00411 -0.00480 -0.00894 1.54774 A6 1.92422 -0.00013 -0.00350 -0.00340 -0.00694 1.91729 A7 1.54340 -0.00027 -0.00364 -0.00384 -0.00751 1.53590 A8 2.13747 -0.00013 -0.00316 -0.00244 -0.00574 2.13173 A9 1.69331 0.00014 0.00486 0.00146 0.00631 1.69962 A10 1.87710 0.00010 0.00412 0.00204 0.00616 1.88326 A11 1.69405 0.00001 0.00085 0.00016 0.00104 1.69509 A12 1.88616 -0.00007 -0.00045 -0.00036 -0.00079 1.88537 A13 0.74774 0.00024 0.00133 0.00030 0.00167 0.74941 A14 0.75011 0.00025 0.00049 0.00019 0.00070 0.75081 A15 0.89383 0.00049 0.00223 -0.00041 0.00185 0.89568 A16 1.00093 0.00040 -0.00017 -0.00103 -0.00119 0.99974 A17 1.00109 0.00036 -0.00034 -0.00141 -0.00176 0.99933 A18 0.93451 0.00019 -0.00354 -0.00286 -0.00641 0.92810 A19 2.08643 -0.00008 0.00104 0.00218 0.00317 2.08960 A20 2.10039 -0.00041 -0.00706 -0.00195 -0.00900 2.09140 A21 2.18156 0.00016 -0.00764 -0.00429 -0.01203 2.16953 A22 2.00335 0.00013 0.00767 -0.00014 0.00755 2.01090 A23 2.24708 0.00049 -0.00012 -0.00031 -0.00044 2.24664 A24 1.53129 0.00009 -0.00279 -0.00295 -0.00572 1.52557 A25 1.47672 0.00022 0.00278 0.00294 0.00576 1.48248 A26 1.36773 0.00061 0.01037 0.00735 0.01774 1.38546 A27 2.04746 0.00080 0.00662 0.00457 0.01089 2.05835 A28 0.81068 0.00038 0.00058 -0.00027 0.00034 0.81102 A29 0.82291 0.00029 -0.00117 -0.00114 -0.00230 0.82061 A30 0.72576 0.00031 0.00023 -0.00075 -0.00055 0.72521 A31 2.09003 -0.00019 -0.00179 0.00168 -0.00011 2.08992 A32 2.10030 -0.00036 -0.00507 -0.00294 -0.00800 2.09230 A33 2.16637 0.00039 -0.00129 -0.00109 -0.00245 2.16392 A34 2.00414 0.00009 0.00508 -0.00002 0.00502 2.00916 A35 2.24632 0.00053 0.00187 0.00088 0.00274 2.24907 A36 1.51900 0.00012 -0.00099 -0.00136 -0.00235 1.51665 A37 1.48769 0.00017 0.00257 0.00244 0.00503 1.49272 A38 1.38745 0.00057 0.00862 0.00542 0.01408 1.40152 A39 2.05666 0.00084 0.00655 0.00358 0.01003 2.06669 A40 0.81031 0.00042 0.00176 0.00037 0.00214 0.81245 A41 0.82063 0.00037 0.00025 -0.00016 0.00009 0.82071 A42 0.72414 0.00036 0.00087 -0.00034 0.00052 0.72466 A43 0.75299 0.00018 -0.00007 -0.00023 -0.00027 0.75272 A44 0.75383 0.00018 0.00087 -0.00033 0.00055 0.75437 A45 2.11603 0.00017 0.00211 0.00057 0.00267 2.11870 A46 0.89820 0.00045 0.00161 -0.00094 0.00066 0.89886 A47 1.01148 0.00030 -0.00147 -0.00268 -0.00420 1.00728 A48 1.90351 0.00003 -0.00168 -0.00128 -0.00300 1.90051 A49 1.69654 0.00009 0.00436 0.00103 0.00538 1.70192 A50 1.01058 0.00029 -0.00201 -0.00230 -0.00434 1.00624 A51 0.94851 0.00008 -0.00578 -0.00479 -0.01060 0.93790 A52 1.52068 -0.00006 -0.00162 -0.00154 -0.00313 1.51755 A53 1.89633 -0.00005 0.00145 -0.00021 0.00122 1.89754 A54 1.88968 0.00009 0.00096 0.00034 0.00127 1.89095 A55 1.70878 -0.00004 -0.00050 -0.00137 -0.00188 1.70690 A56 1.50642 -0.00002 0.00038 -0.00006 0.00031 1.50673 A57 1.90062 -0.00015 -0.00214 -0.00208 -0.00424 1.89638 A58 2.05751 -0.00001 0.00066 0.00126 0.00193 2.05944 A59 2.05504 0.00004 0.00305 0.00156 0.00462 2.05966 A60 2.13706 -0.00012 -0.00239 -0.00232 -0.00475 2.13231 A61 0.80450 0.00046 0.00239 0.00102 0.00344 0.80794 A62 0.82093 0.00030 -0.00006 -0.00027 -0.00035 0.82059 A63 2.22355 0.00066 0.00426 0.00352 0.00774 2.23129 A64 0.72468 0.00035 0.00115 -0.00038 0.00076 0.72543 A65 2.15904 0.00040 -0.00023 -0.00012 -0.00047 2.15858 A66 1.51697 0.00019 -0.00094 -0.00079 -0.00170 1.51527 A67 1.39253 0.00050 0.00798 0.00497 0.01305 1.40558 A68 1.45554 0.00038 0.00626 0.00574 0.01205 1.46759 A69 2.07337 0.00072 0.00534 0.00232 0.00745 2.08083 A70 2.08850 -0.00014 -0.00024 0.00124 0.00098 2.08949 A71 2.10109 -0.00040 -0.00627 -0.00260 -0.00886 2.09224 A72 2.00762 0.00007 0.00432 -0.00046 0.00380 2.01142 A73 0.80881 0.00038 0.00037 0.00010 0.00048 0.80930 A74 0.82380 0.00026 -0.00105 -0.00127 -0.00232 0.82148 A75 2.23169 0.00059 0.00182 0.00153 0.00336 2.23505 A76 0.72420 0.00034 0.00051 -0.00045 0.00003 0.72424 A77 2.16191 0.00026 -0.00582 -0.00233 -0.00818 2.15373 A78 1.50740 0.00022 0.00003 -0.00042 -0.00038 1.50703 A79 1.41115 0.00038 0.00504 0.00238 0.00742 1.41857 A80 1.47018 0.00035 0.00415 0.00416 0.00833 1.47850 A81 2.08274 0.00061 0.00224 0.00023 0.00226 2.08500 A82 2.08893 -0.00011 0.00100 0.00184 0.00284 2.09177 A83 2.09649 -0.00029 -0.00533 -0.00127 -0.00661 2.08988 A84 2.00654 0.00003 0.00578 -0.00045 0.00532 2.01186 D1 0.22604 0.00054 -0.00199 0.00302 0.00100 0.22704 D2 2.89441 -0.00029 0.00401 0.00320 0.00713 2.90154 D3 -1.69312 0.00034 0.00779 0.00903 0.01672 -1.67640 D4 3.10458 0.00010 0.00307 0.00391 0.00686 3.11144 D5 -0.51023 -0.00073 0.00906 0.00409 0.01298 -0.49724 D6 1.18543 -0.00010 0.01284 0.00992 0.02258 1.20800 D7 2.27489 0.00048 -0.00195 0.00052 -0.00144 2.27345 D8 -1.33992 -0.00035 0.00404 0.00070 0.00469 -1.33523 D9 0.35574 0.00028 0.00783 0.00653 0.01428 0.37002 D10 1.93247 0.00028 -0.00296 0.00019 -0.00278 1.92969 D11 -1.68234 -0.00055 0.00303 0.00037 0.00335 -1.67899 D12 0.01332 0.00008 0.00682 0.00620 0.01294 0.02626 D13 -0.22448 -0.00073 -0.00403 -0.00570 -0.00974 -0.23422 D14 -2.90344 0.00037 -0.00096 -0.00255 -0.00358 -2.90702 D15 1.66706 -0.00041 -0.00817 -0.00708 -0.01529 1.65177 D16 -3.10309 -0.00029 -0.00921 -0.00665 -0.01580 -3.11889 D17 0.50113 0.00081 -0.00614 -0.00350 -0.00963 0.49150 D18 -1.21155 0.00004 -0.01335 -0.00803 -0.02134 -1.23289 D19 -2.28629 -0.00060 -0.00159 -0.00148 -0.00306 -2.28935 D20 1.31792 0.00050 0.00148 0.00166 0.00311 1.32103 D21 -0.39476 -0.00027 -0.00573 -0.00286 -0.00861 -0.40336 D22 -1.95197 -0.00039 0.00048 -0.00015 0.00036 -1.95161 D23 1.65225 0.00071 0.00356 0.00299 0.00652 1.65878 D24 -0.06043 -0.00006 -0.00366 -0.00153 -0.00519 -0.06562 D25 2.41080 0.00013 0.00715 0.00422 0.01139 2.42219 D26 -2.41062 -0.00008 -0.00373 -0.00360 -0.00733 -2.41795 D27 -3.12415 -0.00003 -0.00168 -0.00139 -0.00309 -3.12724 D28 1.67282 0.00019 0.01079 0.00810 0.01890 1.69172 D29 3.13459 -0.00002 -0.00009 0.00027 0.00018 3.13477 D30 2.42106 0.00003 0.00196 0.00248 0.00442 2.42548 D31 3.11866 0.00006 0.00286 0.00262 0.00550 3.12416 D32 -1.70276 -0.00015 -0.00802 -0.00521 -0.01323 -1.71598 D33 -2.41629 -0.00010 -0.00598 -0.00299 -0.00898 -2.42527 D34 1.41837 0.00004 0.00664 0.00603 0.01269 1.43106 D35 2.43804 0.00015 0.00717 0.00511 0.01227 2.45030 D36 2.01024 0.00002 -0.00172 -0.00367 -0.00543 2.00481 D37 -2.70928 0.00001 0.00779 0.00577 0.01359 -2.69569 D38 -1.68961 0.00013 0.00832 0.00484 0.01316 -1.67645 D39 -2.11741 0.00000 -0.00057 -0.00394 -0.00453 -2.12194 D40 -3.12415 0.00008 0.00493 0.00445 0.00940 -3.11476 D41 -2.10449 0.00020 0.00547 0.00352 0.00897 -2.09552 D42 -2.53229 0.00006 -0.00342 -0.00526 -0.00873 -2.54101 D43 2.70654 0.00001 0.00413 0.00342 0.00759 2.71413 D44 -2.55698 0.00013 0.00466 0.00250 0.00716 -2.54981 D45 -2.98478 -0.00001 -0.00423 -0.00628 -0.01053 -2.99531 D46 -1.42785 0.00002 -0.00408 -0.00477 -0.00889 -1.43675 D47 -2.44309 -0.00015 -0.00523 -0.00475 -0.00996 -2.45305 D48 -1.97718 -0.00003 0.00033 0.00107 0.00140 -1.97578 D49 2.70380 -0.00002 -0.00817 -0.00594 -0.01419 2.68961 D50 1.68856 -0.00019 -0.00932 -0.00592 -0.01526 1.67330 D51 2.15447 -0.00007 -0.00376 -0.00010 -0.00390 2.15057 D52 3.09313 -0.00002 -0.00318 -0.00208 -0.00528 3.08785 D53 2.07789 -0.00019 -0.00433 -0.00207 -0.00635 2.07154 D54 2.54380 -0.00007 0.00123 0.00376 0.00501 2.54881 D55 -2.74166 0.00006 -0.00117 -0.00030 -0.00150 -2.74316 D56 2.52630 -0.00011 -0.00232 -0.00029 -0.00257 2.52372 D57 2.99220 0.00001 0.00324 0.00554 0.00879 3.00099 D58 -2.53985 0.00010 -0.00122 -0.00431 -0.00554 -2.54539 D59 -2.99036 0.00002 -0.00315 -0.00610 -0.00923 -2.99960 D60 2.02317 -0.00010 -0.00411 -0.00550 -0.00960 2.01357 D61 -2.11860 0.00000 0.00083 -0.00372 -0.00289 -2.12149 D62 -3.12645 0.00014 0.00563 0.00499 0.01064 -3.11581 D63 2.70622 0.00006 0.00370 0.00320 0.00695 2.71316 D64 1.43656 -0.00006 0.00274 0.00380 0.00658 1.44314 D65 -2.70521 0.00003 0.00768 0.00558 0.01329 -2.69192 D66 -2.10938 0.00025 0.00630 0.00465 0.01091 -2.09847 D67 -2.55989 0.00017 0.00438 0.00286 0.00722 -2.55268 D68 2.45364 0.00005 0.00342 0.00346 0.00685 2.46049 D69 -1.68813 0.00015 0.00836 0.00524 0.01356 -1.67457 D70 1.98938 0.00028 0.00785 0.00533 0.01325 2.00262 D71 0.98359 -0.00070 -0.01235 -0.00660 -0.01895 0.96464 D72 2.54286 -0.00006 0.00186 0.00527 0.00714 2.55000 D73 2.99327 -0.00002 0.00311 0.00661 0.00970 3.00298 D74 -1.99184 -0.00001 -0.00073 0.00318 0.00244 -1.98940 D75 2.14639 -0.00002 -0.00159 0.00230 0.00071 2.14710 D76 3.09024 -0.00001 -0.00191 -0.00098 -0.00289 3.08734 D77 -2.74254 0.00003 -0.00067 0.00036 -0.00033 -2.74287 D78 -1.44447 0.00004 -0.00450 -0.00308 -0.00759 -1.45206 D79 2.69376 0.00003 -0.00536 -0.00395 -0.00932 2.68444 D80 2.07412 -0.00012 -0.00216 -0.00038 -0.00252 2.07160 D81 2.52453 -0.00008 -0.00091 0.00096 0.00005 2.52457 D82 -2.46059 -0.00007 -0.00475 -0.00247 -0.00722 -2.46780 D83 1.67764 -0.00008 -0.00561 -0.00335 -0.00895 1.66869 D84 -2.01419 -0.00028 -0.00921 -0.00327 -0.01249 -2.02668 D85 -0.95582 0.00058 0.00692 0.00389 0.01084 -0.94498 D86 0.36530 0.00026 0.00657 0.00556 0.01215 0.37745 D87 2.24651 0.00073 0.00481 0.00540 0.01017 2.25669 D88 -1.35000 -0.00041 0.00041 0.00073 0.00115 -1.34884 D89 0.02347 0.00007 0.00498 0.00478 0.00979 0.03326 D90 1.90468 0.00055 0.00322 0.00463 0.00782 1.91250 D91 -1.69183 -0.00060 -0.00117 -0.00004 -0.00121 -1.69303 D92 -1.65174 0.00018 0.00547 0.00553 0.01107 -1.64067 D93 0.22947 0.00065 0.00371 0.00538 0.00909 0.23856 D94 2.91615 -0.00049 -0.00068 0.00071 0.00007 2.91622 D95 1.20796 -0.00015 0.01140 0.00790 0.01931 1.22727 D96 3.08917 0.00032 0.00964 0.00775 0.01733 3.10650 D97 -0.50734 -0.00082 0.00524 0.00308 0.00831 -0.49903 D98 -0.40548 -0.00017 -0.00252 -0.00152 -0.00402 -0.40950 D99 -2.27553 -0.00059 0.00125 -0.00066 0.00061 -2.27492 D100 1.33414 0.00032 -0.00376 -0.00083 -0.00453 1.32962 D101 -0.06968 0.00002 -0.00063 -0.00043 -0.00105 -0.07074 D102 -1.93973 -0.00041 0.00313 0.00044 0.00357 -1.93615 D103 1.66995 0.00050 -0.00188 0.00027 -0.00156 1.66839 D104 1.61920 -0.00006 -0.00052 -0.00177 -0.00225 1.61695 D105 -0.25084 -0.00049 0.00324 -0.00091 0.00237 -0.24847 D106 -2.92435 0.00042 -0.00177 -0.00108 -0.00276 -2.92711 D107 -1.24087 0.00028 -0.00607 -0.00409 -0.01009 -1.25096 D108 -3.11092 -0.00015 -0.00230 -0.00323 -0.00546 -3.11637 D109 0.49876 0.00076 -0.00731 -0.00340 -0.01059 0.48816 Item Value Threshold Converged? Maximum Force 0.000508 0.000450 NO RMS Force 0.000146 0.000300 YES Maximum Displacement 0.035625 0.001800 NO RMS Displacement 0.005604 0.001200 NO Predicted change in Energy=-1.154767D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.952276 2.033012 -2.186681 2 1 0 2.584174 2.900620 -2.112321 3 6 0 0.907749 1.907010 -1.289274 4 1 0 0.617070 2.748782 -0.688732 5 1 0 0.135340 1.184386 -1.467617 6 6 0 2.390676 0.972821 -2.958930 7 1 0 3.219510 1.108306 -3.628909 8 1 0 1.707449 0.191774 -3.231790 9 6 0 2.314096 -0.377417 -0.526835 10 1 0 1.672068 -1.234172 -0.635205 11 6 0 1.869646 0.671806 0.256329 12 1 0 1.024558 0.531789 0.904474 13 1 0 2.553690 1.441944 0.556249 14 6 0 3.370265 -0.242040 -1.408271 15 1 0 3.669809 -1.075638 -2.015751 16 1 0 4.138304 0.480751 -1.211614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075904 0.000000 3 C 1.382842 2.115436 0.000000 4 H 2.130483 2.432933 1.074117 0.000000 5 H 2.130370 3.059067 1.072663 1.812749 0.000000 6 C 1.382957 2.114379 2.420647 3.384305 2.712069 7 H 2.130958 2.432299 3.384679 4.255408 3.766839 8 H 2.131279 3.059363 2.711996 3.767541 2.563028 9 C 2.948927 3.651334 2.788859 3.560791 2.841000 10 H 3.627683 4.484453 3.298335 4.120656 2.983935 11 C 2.797858 3.329965 2.199969 2.603059 2.498509 12 H 3.559435 4.140631 2.591797 2.760328 2.615991 13 H 2.869621 3.041370 2.516220 2.647319 3.163983 14 C 2.791501 3.315108 3.270560 4.128297 3.535952 15 H 3.555678 4.122931 4.129520 5.070147 4.230914 16 H 2.852891 3.013696 3.532241 4.220955 4.072390 6 7 8 9 10 6 C 0.000000 7 H 1.074334 0.000000 8 H 1.072979 1.812198 0.000000 9 C 2.782821 3.556685 2.829979 0.000000 10 H 3.284344 4.104149 2.962571 1.076091 0.000000 11 C 3.271081 4.136150 3.524728 1.382661 2.113438 12 H 4.121490 5.069689 4.206023 2.130308 2.430740 13 H 3.550090 4.250903 4.077780 2.130858 3.059153 14 C 2.200006 2.603343 2.505668 1.382299 2.113251 15 H 2.592673 2.752210 2.633617 2.131277 2.433518 16 H 2.519811 2.661076 3.173905 2.129110 3.058680 11 12 13 14 15 11 C 0.000000 12 H 1.074185 0.000000 13 H 1.072838 1.813254 0.000000 14 C 2.420303 3.383777 2.713289 0.000000 15 H 3.384745 4.255455 3.768173 1.074078 0.000000 16 H 2.708904 3.765083 2.561295 1.072839 1.813414 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 -1.446478 -0.000346 -0.299253 2 1 0 -1.840207 -0.006723 -1.300505 3 6 0 -1.068009 1.212824 0.245937 4 1 0 -1.360210 2.127436 -0.235550 5 1 0 -0.883601 1.289853 1.299819 6 6 0 -1.068613 -1.207787 0.259202 7 1 0 -1.367012 -2.127879 -0.208323 8 1 0 -0.878842 -1.273136 1.313243 9 6 0 1.440368 -0.004781 0.302638 10 1 0 1.801610 -0.011392 1.316261 11 6 0 1.075669 1.209698 -0.248529 12 1 0 1.358685 2.123064 0.240896 13 1 0 0.911350 1.288979 -1.305740 14 6 0 1.068770 -1.210557 -0.261959 15 1 0 1.353142 -2.132278 0.210490 16 1 0 0.894847 -1.272230 -1.318809 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5534497 3.6576733 2.3233938 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 227.5280039538 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) = -231.615103745 A.U. after 12 cycles Convg = 0.6118D-08 -V/T = 2.0022 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 -0.000919862 -0.001046247 -0.000273710 2 1 0.000541433 -0.000483310 0.000887011 3 6 0.006311743 -0.006568636 0.006615774 4 1 -0.000565990 -0.000139013 0.000145797 5 1 -0.000212968 0.000246167 -0.000113196 6 6 0.004507681 -0.004937263 0.008908134 7 1 -0.000060941 -0.000399419 -0.000162357 8 1 0.000101085 0.000205142 -0.000023738 9 6 0.000280095 0.000902841 0.000263356 10 1 -0.000094780 0.000122345 -0.000184723 11 6 -0.004262677 0.005217345 -0.009134970 12 1 0.000349484 0.000300103 0.000582103 13 1 -0.000152269 0.000142780 -0.000133365 14 6 -0.006432261 0.006380553 -0.007076353 15 1 0.000537011 0.000040505 0.000066163 16 1 0.000073215 0.000016107 -0.000365928 ------------------------------------------------------------------- Cartesian Forces: Max 0.009134970 RMS 0.003284819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002212035 RMS 0.000478956 Search for a local minimum. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -1.40D-04 DEPred=-1.15D-04 R= 1.22D+00 SS= 1.41D+00 RLast= 1.23D-01 DXNew= 2.4000D+00 3.7018D-01 Trust test= 1.22D+00 RLast= 1.23D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00942 0.01272 0.01825 0.01926 0.02499 Eigenvalues --- 0.03318 0.03681 0.03881 0.04049 0.04146 Eigenvalues --- 0.04383 0.04673 0.04777 0.05351 0.05464 Eigenvalues --- 0.05668 0.05913 0.06255 0.06541 0.06633 Eigenvalues --- 0.07098 0.08646 0.09330 0.09572 0.09759 Eigenvalues --- 0.10382 0.25809 0.26148 0.26268 0.26412 Eigenvalues --- 0.27617 0.28067 0.29203 0.29990 0.32095 Eigenvalues --- 0.32483 0.33314 0.36525 0.36540 0.45447 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-1.28272849D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.90682 -1.87134 0.96452 Iteration 1 RMS(Cart)= 0.00310850 RMS(Int)= 0.00002134 Iteration 2 RMS(Cart)= 0.00000822 RMS(Int)= 0.00001824 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001824 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000118 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03316 -0.00001 -0.00073 0.00074 0.00001 2.03317 R2 2.61319 -0.00011 -0.00221 0.00039 -0.00185 2.61134 R3 2.61341 -0.00014 -0.00246 0.00042 -0.00204 2.61137 R4 5.57266 -0.00090 -0.00667 -0.00080 -0.00746 5.56521 R5 5.28718 -0.00154 -0.00986 -0.00119 -0.01103 5.27616 R6 5.42280 -0.00077 -0.01250 -0.00483 -0.01729 5.40551 R7 5.27517 -0.00156 -0.00326 -0.00100 -0.00426 5.27091 R8 5.39118 -0.00073 -0.00575 -0.00243 -0.00815 5.38303 R9 2.02979 0.00065 -0.00001 0.00011 0.00010 2.02989 R10 2.02704 0.00032 0.00062 -0.00037 0.00021 2.02725 R11 5.27018 -0.00153 -0.00223 -0.00062 -0.00286 5.26732 R12 4.15734 -0.00218 0.00002 0.00000 0.00000 4.15734 R13 4.89779 -0.00114 0.00361 0.00122 0.00482 4.90261 R14 4.75497 -0.00119 0.00437 -0.00212 0.00220 4.75716 R15 4.91907 -0.00124 -0.00059 -0.00041 -0.00100 4.91807 R16 5.36871 -0.00055 -0.00103 -0.00017 -0.00116 5.36755 R17 4.72150 -0.00106 0.00779 0.00097 0.00877 4.73027 R18 2.03020 0.00056 -0.00016 -0.00011 -0.00027 2.02993 R19 2.02764 0.00025 0.00018 -0.00033 -0.00017 2.02746 R20 5.25877 -0.00143 -0.00642 0.00096 -0.00545 5.25332 R21 4.15741 -0.00221 0.00003 0.00000 0.00001 4.15741 R22 4.89944 -0.00118 0.00260 0.00101 0.00359 4.90303 R23 4.76175 -0.00123 0.00108 -0.00225 -0.00118 4.76058 R24 4.91961 -0.00132 0.00062 -0.00094 -0.00032 4.91929 R25 5.34788 -0.00059 -0.00475 0.00042 -0.00430 5.34359 R26 4.73503 -0.00118 0.00597 -0.00079 0.00514 4.74017 R27 2.03352 -0.00002 -0.00061 0.00054 -0.00007 2.03345 R28 2.61285 -0.00015 -0.00203 0.00020 -0.00184 2.61101 R29 2.61217 0.00000 -0.00224 0.00052 -0.00174 2.61042 R30 2.02991 0.00052 -0.00024 0.00017 -0.00006 2.02985 R31 2.02737 0.00036 0.00017 -0.00025 -0.00009 2.02728 R32 2.02971 0.00055 -0.00004 0.00009 0.00005 2.02977 R33 2.02737 0.00043 0.00034 -0.00027 0.00005 2.02742 A1 2.06264 0.00007 0.00163 -0.00043 0.00120 2.06384 A2 2.06078 0.00006 0.00109 0.00030 0.00140 2.06217 A3 2.15098 -0.00008 -0.00326 -0.00260 -0.00586 2.14513 A4 1.92765 -0.00009 -0.00381 -0.00293 -0.00675 1.92090 A5 1.54774 -0.00024 -0.00465 -0.00315 -0.00780 1.53994 A6 1.91729 -0.00008 -0.00334 -0.00189 -0.00523 1.91206 A7 1.53590 -0.00024 -0.00374 -0.00203 -0.00578 1.53012 A8 2.13173 -0.00027 -0.00254 -0.00024 -0.00278 2.12895 A9 1.69962 -0.00018 0.00162 0.00020 0.00183 1.70145 A10 1.88326 -0.00007 0.00212 0.00094 0.00306 1.88632 A11 1.69509 -0.00017 0.00022 0.00074 0.00096 1.69605 A12 1.88537 -0.00010 -0.00034 0.00088 0.00055 1.88592 A13 0.74941 0.00018 0.00039 0.00041 0.00079 0.75020 A14 0.75081 0.00022 0.00022 0.00044 0.00066 0.75147 A15 0.89568 0.00018 -0.00020 0.00025 0.00005 0.89573 A16 0.99974 0.00026 -0.00093 0.00058 -0.00036 0.99939 A17 0.99933 0.00024 -0.00131 0.00048 -0.00083 0.99850 A18 0.92810 0.00021 -0.00283 0.00074 -0.00209 0.92601 A19 2.08960 -0.00018 0.00200 0.00159 0.00361 2.09321 A20 2.09140 0.00017 -0.00221 0.00082 -0.00137 2.09003 A21 2.16953 0.00042 -0.00447 -0.00072 -0.00522 2.16431 A22 2.01090 -0.00039 0.00038 -0.00230 -0.00194 2.00896 A23 2.24664 0.00035 -0.00029 -0.00003 -0.00034 2.24630 A24 1.52557 0.00008 -0.00283 -0.00194 -0.00473 1.52084 A25 1.48248 0.00007 0.00288 0.00069 0.00358 1.48606 A26 1.38546 0.00023 0.00735 0.00159 0.00894 1.39440 A27 2.05835 0.00058 0.00429 0.00089 0.00529 2.06364 A28 0.81102 0.00025 -0.00018 0.00051 0.00032 0.81134 A29 0.82061 0.00031 -0.00110 0.00024 -0.00085 0.81976 A30 0.72521 0.00027 -0.00069 -0.00038 -0.00106 0.72416 A31 2.08992 -0.00015 0.00141 0.00211 0.00351 2.09343 A32 2.09230 0.00006 -0.00298 0.00001 -0.00296 2.08934 A33 2.16392 0.00044 -0.00114 -0.00072 -0.00185 2.16207 A34 2.00916 -0.00029 0.00027 -0.00152 -0.00123 2.00793 A35 2.24907 0.00036 0.00091 -0.00050 0.00040 2.24946 A36 1.51665 0.00008 -0.00129 -0.00150 -0.00277 1.51388 A37 1.49272 0.00003 0.00239 -0.00028 0.00212 1.49483 A38 1.40152 0.00022 0.00551 0.00021 0.00570 1.40723 A39 2.06669 0.00058 0.00358 -0.00020 0.00341 2.07010 A40 0.81245 0.00028 0.00046 0.00027 0.00072 0.81317 A41 0.82071 0.00035 -0.00013 0.00029 0.00016 0.82087 A42 0.72466 0.00028 -0.00026 -0.00044 -0.00070 0.72396 A43 0.75272 0.00018 -0.00019 0.00027 0.00008 0.75279 A44 0.75437 0.00014 -0.00023 0.00006 -0.00017 0.75420 A45 2.11870 0.00010 0.00064 -0.00008 0.00057 2.11927 A46 0.89886 0.00015 -0.00075 0.00006 -0.00070 0.89817 A47 1.00728 0.00018 -0.00257 -0.00010 -0.00266 1.00462 A48 1.90051 0.00006 -0.00130 -0.00052 -0.00182 1.89869 A49 1.70192 -0.00022 0.00121 0.00001 0.00123 1.70315 A50 1.00624 0.00022 -0.00224 0.00013 -0.00210 1.00414 A51 0.93790 0.00015 -0.00475 0.00005 -0.00469 0.93321 A52 1.51755 -0.00007 -0.00148 -0.00048 -0.00196 1.51559 A53 1.89754 -0.00015 -0.00012 -0.00012 -0.00023 1.89731 A54 1.89095 0.00008 0.00034 -0.00013 0.00022 1.89117 A55 1.70690 -0.00021 -0.00128 -0.00009 -0.00137 1.70553 A56 1.50673 -0.00003 -0.00004 -0.00002 -0.00006 1.50667 A57 1.89638 -0.00016 -0.00204 0.00006 -0.00197 1.89441 A58 2.05944 0.00008 0.00119 0.00037 0.00157 2.06101 A59 2.05966 0.00006 0.00161 -0.00016 0.00145 2.06111 A60 2.13231 -0.00027 -0.00230 -0.00029 -0.00258 2.12973 A61 0.80794 0.00029 0.00110 0.00063 0.00172 0.80966 A62 0.82059 0.00032 -0.00026 0.00029 0.00003 0.82062 A63 2.23129 0.00045 0.00343 0.00108 0.00448 2.23577 A64 0.72543 0.00027 -0.00028 -0.00063 -0.00092 0.72452 A65 2.15858 0.00047 -0.00023 -0.00020 -0.00045 2.15813 A66 1.51527 0.00016 -0.00075 -0.00116 -0.00188 1.51339 A67 1.40558 0.00016 0.00511 -0.00008 0.00502 1.41060 A68 1.46759 0.00015 0.00565 0.00167 0.00732 1.47491 A69 2.08083 0.00048 0.00226 -0.00127 0.00104 2.08187 A70 2.08949 -0.00019 0.00109 0.00187 0.00294 2.09243 A71 2.09224 0.00011 -0.00275 0.00016 -0.00258 2.08965 A72 2.01142 -0.00032 -0.00019 -0.00171 -0.00188 2.00954 A73 0.80930 0.00028 0.00013 0.00074 0.00087 0.81017 A74 0.82148 0.00028 -0.00122 0.00019 -0.00103 0.82046 A75 2.23505 0.00043 0.00151 0.00085 0.00235 2.23740 A76 0.72424 0.00028 -0.00040 -0.00031 -0.00070 0.72353 A77 2.15373 0.00047 -0.00251 0.00043 -0.00209 2.15164 A78 1.50703 0.00016 -0.00036 -0.00060 -0.00094 1.50609 A79 1.41857 0.00011 0.00248 -0.00087 0.00162 1.42019 A80 1.47850 0.00017 0.00405 0.00101 0.00507 1.48357 A81 2.08500 0.00046 0.00017 -0.00123 -0.00098 2.08402 A82 2.09177 -0.00017 0.00173 0.00131 0.00304 2.09481 A83 2.08988 0.00014 -0.00150 0.00077 -0.00072 2.08916 A84 2.01186 -0.00037 -0.00005 -0.00199 -0.00204 2.00982 D1 0.22704 0.00070 0.00258 0.00328 0.00585 0.23289 D2 2.90154 -0.00035 0.00309 0.00293 0.00606 2.90760 D3 -1.67640 0.00039 0.00860 0.00527 0.01387 -1.66253 D4 3.11144 0.00006 0.00364 0.00164 0.00528 3.11672 D5 -0.49724 -0.00098 0.00414 0.00129 0.00549 -0.49176 D6 1.20800 -0.00025 0.00965 0.00363 0.01330 1.22130 D7 2.27345 0.00051 0.00034 0.00094 0.00125 2.27471 D8 -1.33523 -0.00053 0.00084 0.00060 0.00146 -1.33377 D9 0.37002 0.00020 0.00636 0.00294 0.00927 0.37929 D10 1.92969 0.00040 -0.00003 0.00121 0.00116 1.93086 D11 -1.67899 -0.00065 0.00048 0.00086 0.00137 -1.67762 D12 0.02626 0.00009 0.00599 0.00320 0.00918 0.03544 D13 -0.23422 -0.00069 -0.00544 -0.00238 -0.00781 -0.24203 D14 -2.90702 0.00030 -0.00243 -0.00345 -0.00587 -2.91290 D15 1.65177 -0.00035 -0.00698 -0.00326 -0.01023 1.64154 D16 -3.11889 -0.00006 -0.00656 -0.00064 -0.00721 -3.12610 D17 0.49150 0.00094 -0.00356 -0.00171 -0.00527 0.48623 D18 -1.23289 0.00028 -0.00810 -0.00152 -0.00963 -1.24252 D19 -2.28935 -0.00049 -0.00144 0.00054 -0.00089 -2.29024 D20 1.32103 0.00050 0.00157 -0.00053 0.00105 1.32208 D21 -0.40336 -0.00015 -0.00298 -0.00034 -0.00331 -0.40667 D22 -1.95161 -0.00037 -0.00009 0.00078 0.00069 -1.95091 D23 1.65878 0.00062 0.00292 -0.00029 0.00263 1.66141 D24 -0.06562 -0.00003 -0.00163 -0.00011 -0.00172 -0.06734 D25 2.42219 -0.00001 0.00431 -0.00062 0.00370 2.42589 D26 -2.41795 -0.00004 -0.00351 -0.00084 -0.00435 -2.42230 D27 -3.12724 -0.00003 -0.00138 -0.00110 -0.00248 -3.12972 D28 1.69172 0.00005 0.00805 0.00070 0.00876 1.70048 D29 3.13477 0.00001 0.00023 0.00048 0.00071 3.13547 D30 2.42548 0.00002 0.00236 0.00021 0.00258 2.42806 D31 3.12416 0.00004 0.00258 0.00119 0.00377 3.12793 D32 -1.71598 0.00000 -0.00524 0.00097 -0.00428 -1.72026 D33 -2.42527 0.00002 -0.00311 0.00070 -0.00240 -2.42767 D34 1.43106 -0.00003 0.00592 0.00234 0.00824 1.43930 D35 2.45030 0.00005 0.00508 0.00092 0.00600 2.45631 D36 2.00481 -0.00003 -0.00347 -0.00276 -0.00627 1.99854 D37 -2.69569 -0.00009 0.00576 0.00190 0.00767 -2.68802 D38 -1.67645 -0.00001 0.00492 0.00049 0.00543 -1.67101 D39 -2.12194 -0.00009 -0.00363 -0.00319 -0.00684 -2.12878 D40 -3.11476 -0.00002 0.00437 0.00213 0.00650 -3.10826 D41 -2.09552 0.00006 0.00353 0.00072 0.00426 -2.09125 D42 -2.54101 -0.00002 -0.00503 -0.00297 -0.00801 -2.54902 D43 2.71413 -0.00012 0.00340 0.00227 0.00566 2.71979 D44 -2.54981 -0.00004 0.00257 0.00085 0.00343 -2.54639 D45 -2.99531 -0.00012 -0.00599 -0.00283 -0.00885 -3.00415 D46 -1.43675 0.00003 -0.00462 -0.00271 -0.00731 -1.44406 D47 -2.45305 -0.00009 -0.00463 -0.00177 -0.00640 -2.45945 D48 -1.97578 -0.00001 0.00099 -0.00030 0.00071 -1.97507 D49 2.68961 0.00008 -0.00598 -0.00157 -0.00755 2.68205 D50 1.67330 -0.00004 -0.00599 -0.00064 -0.00664 1.66666 D51 2.15057 0.00004 -0.00037 0.00083 0.00047 2.15104 D52 3.08785 0.00005 -0.00211 -0.00037 -0.00247 3.08538 D53 2.07154 -0.00007 -0.00211 0.00057 -0.00155 2.06999 D54 2.54881 0.00001 0.00351 0.00204 0.00555 2.55436 D55 -2.74316 0.00015 -0.00037 -0.00029 -0.00065 -2.74380 D56 2.52372 0.00003 -0.00038 0.00065 0.00027 2.52399 D57 3.00099 0.00011 0.00524 0.00212 0.00737 3.00836 D58 -2.54539 -0.00001 -0.00400 -0.00251 -0.00650 -2.55189 D59 -2.99960 -0.00010 -0.00572 -0.00243 -0.00816 -3.00775 D60 2.01357 -0.00011 -0.00524 -0.00274 -0.00800 2.00557 D61 -2.12149 -0.00012 -0.00332 -0.00312 -0.00645 -2.12794 D62 -3.11581 0.00002 0.00490 0.00224 0.00713 -3.10868 D63 2.71316 -0.00007 0.00318 0.00231 0.00548 2.71864 D64 1.44314 -0.00008 0.00366 0.00200 0.00564 1.44878 D65 -2.69192 -0.00009 0.00558 0.00162 0.00719 -2.68473 D66 -2.09847 0.00012 0.00458 0.00128 0.00588 -2.09259 D67 -2.55268 0.00003 0.00286 0.00136 0.00422 -2.54845 D68 2.46049 0.00002 0.00333 0.00105 0.00438 2.46487 D69 -1.67457 0.00001 0.00525 0.00067 0.00593 -1.66864 D70 2.00262 0.00003 0.00540 0.00123 0.00662 2.00924 D71 0.96464 -0.00025 -0.00678 -0.00055 -0.00732 0.95731 D72 2.55000 0.00004 0.00491 0.00256 0.00747 2.55747 D73 3.00298 0.00012 0.00618 0.00244 0.00864 3.01162 D74 -1.98940 0.00008 0.00282 0.00199 0.00482 -1.98458 D75 2.14710 0.00007 0.00198 0.00166 0.00364 2.15074 D76 3.08734 0.00005 -0.00101 -0.00014 -0.00115 3.08620 D77 -2.74287 0.00014 0.00026 -0.00026 0.00002 -2.74284 D78 -1.45206 0.00010 -0.00309 -0.00071 -0.00380 -1.45586 D79 2.68444 0.00008 -0.00394 -0.00104 -0.00498 2.67946 D80 2.07160 -0.00003 -0.00046 0.00080 0.00033 2.07193 D81 2.52457 0.00005 0.00081 0.00068 0.00150 2.52607 D82 -2.46780 0.00002 -0.00255 0.00023 -0.00232 -2.47013 D83 1.66869 0.00000 -0.00339 -0.00010 -0.00350 1.66519 D84 -2.02668 0.00007 -0.00357 0.00115 -0.00241 -2.02909 D85 -0.94498 0.00027 0.00400 -0.00023 0.00376 -0.94122 D86 0.37745 0.00018 0.00548 0.00224 0.00771 0.38516 D87 2.25669 0.00062 0.00517 0.00205 0.00722 2.26391 D88 -1.34884 -0.00044 0.00070 0.00237 0.00305 -1.34579 D89 0.03326 0.00009 0.00468 0.00246 0.00713 0.04040 D90 1.91250 0.00053 0.00438 0.00226 0.00664 1.91914 D91 -1.69303 -0.00053 -0.00010 0.00258 0.00247 -1.69056 D92 -1.64067 0.00019 0.00542 0.00230 0.00771 -1.63296 D93 0.23856 0.00063 0.00511 0.00211 0.00722 0.24578 D94 2.91622 -0.00043 0.00064 0.00243 0.00305 2.91927 D95 1.22727 -0.00034 0.00791 0.00193 0.00983 1.23710 D96 3.10650 0.00011 0.00760 0.00173 0.00934 3.11584 D97 -0.49903 -0.00096 0.00312 0.00205 0.00517 -0.49386 D98 -0.40950 -0.00011 -0.00152 -0.00021 -0.00173 -0.41124 D99 -2.27492 -0.00057 -0.00050 -0.00083 -0.00132 -2.27624 D100 1.32962 0.00048 -0.00093 -0.00053 -0.00148 1.32813 D101 -0.07074 -0.00001 -0.00042 -0.00019 -0.00061 -0.07135 D102 -1.93615 -0.00047 0.00060 -0.00081 -0.00020 -1.93636 D103 1.66839 0.00058 0.00017 -0.00051 -0.00036 1.66802 D104 1.61695 -0.00015 -0.00160 -0.00090 -0.00252 1.61443 D105 -0.24847 -0.00061 -0.00058 -0.00152 -0.00211 -0.25058 D106 -2.92711 0.00043 -0.00101 -0.00122 -0.00227 -2.92938 D107 -1.25096 0.00037 -0.00403 -0.00061 -0.00466 -1.25561 D108 -3.11637 -0.00009 -0.00301 -0.00122 -0.00425 -3.12062 D109 0.48816 0.00096 -0.00344 -0.00092 -0.00441 0.48376 Item Value Threshold Converged? Maximum Force 0.000763 0.000450 NO RMS Force 0.000151 0.000300 YES Maximum Displacement 0.018865 0.001800 NO RMS Displacement 0.003110 0.001200 NO Predicted change in Energy=-1.742664D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.954320 2.032629 -2.183397 2 1 0 2.589683 2.897106 -2.102338 3 6 0 0.906153 1.905389 -1.291935 4 1 0 0.609551 2.744246 -0.690113 5 1 0 0.135482 1.182215 -1.476133 6 6 0 2.389740 0.973656 -2.957069 7 1 0 3.217117 1.105329 -3.629374 8 1 0 1.702408 0.196195 -3.229493 9 6 0 2.312367 -0.376938 -0.528495 10 1 0 1.669182 -1.232759 -0.637035 11 6 0 1.871481 0.673109 0.253863 12 1 0 1.030842 0.536711 0.908477 13 1 0 2.559107 1.441737 0.549256 14 6 0 3.369594 -0.242137 -1.407303 15 1 0 3.673389 -1.074576 -2.014310 16 1 0 4.136266 0.481824 -1.209481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075907 0.000000 3 C 1.381864 2.115309 0.000000 4 H 2.131830 2.436939 1.074171 0.000000 5 H 2.128755 3.058772 1.072773 1.811770 0.000000 6 C 1.381877 2.114285 2.416987 3.382773 2.705244 7 H 2.131993 2.436386 3.382939 4.257312 3.760164 8 H 2.128442 3.058211 2.703608 3.759700 2.549855 9 C 2.944981 3.643247 2.787345 3.559142 2.840388 10 H 3.624265 4.477747 3.295311 4.116090 2.981345 11 C 2.792023 3.318683 2.199968 2.602530 2.503151 12 H 3.556722 4.131157 2.594347 2.757931 2.627682 13 H 2.860474 3.024894 2.517382 2.652043 3.169149 14 C 2.789245 3.308501 3.270125 4.129247 3.534543 15 H 3.555069 4.117818 4.130328 5.071883 4.230783 16 H 2.848579 3.003781 3.530859 4.222087 4.070371 6 7 8 9 10 6 C 0.000000 7 H 1.074191 0.000000 8 H 1.072887 1.811291 0.000000 9 C 2.779939 3.554031 2.827705 0.000000 10 H 3.281772 4.100836 2.960380 1.076056 0.000000 11 C 3.266344 4.132442 3.519914 1.381689 2.113517 12 H 4.120676 5.069046 4.205918 2.131186 2.434566 13 H 3.541482 4.243477 4.069920 2.128382 3.058133 14 C 2.200009 2.603174 2.508390 1.381377 2.113302 15 H 2.594571 2.751109 2.641268 2.132305 2.436956 16 H 2.519189 2.662608 3.175799 2.127868 3.058430 11 12 13 14 15 11 C 0.000000 12 H 1.074150 0.000000 13 H 1.072789 1.812100 0.000000 14 C 2.416917 3.382189 2.705632 0.000000 15 H 3.383176 4.256993 3.761027 1.074106 0.000000 16 H 2.703186 3.759311 2.549906 1.072865 1.812287 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 -1.443126 -0.009008 -0.302875 2 1 0 -1.828478 -0.017086 -1.307372 3 6 0 -1.076907 1.204499 0.247428 4 1 0 -1.373393 2.120403 -0.229080 5 1 0 -0.896732 1.277888 1.302413 6 6 0 -1.060543 -1.212408 0.258412 7 1 0 -1.351790 -2.136786 -0.204822 8 1 0 -0.874654 -1.271848 1.313400 9 6 0 1.438345 0.004727 0.305278 10 1 0 1.797693 0.001879 1.319555 11 6 0 1.066157 1.214125 -0.249607 12 1 0 1.345686 2.132639 0.232052 13 1 0 0.901379 1.285935 -1.307230 14 6 0 1.077406 -1.202742 -0.260357 15 1 0 1.368020 -2.124232 0.208794 16 1 0 0.904274 -1.263949 -1.317390 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5608852 3.6618441 2.3285459 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 227.6762226951 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) = -231.615148702 A.U. after 11 cycles Convg = 0.4368D-08 -V/T = 2.0022 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 -0.000679454 -0.000097444 -0.000649013 2 1 0.000388206 -0.000383167 0.000710324 3 6 0.005641214 -0.006557273 0.007525510 4 1 -0.000226301 -0.000061327 0.000088800 5 1 -0.000146052 0.000161063 -0.000025506 6 6 0.004732583 -0.005565361 0.008157204 7 1 0.000148385 -0.000211082 0.000016331 8 1 0.000136434 -0.000021397 -0.000089537 9 6 0.000195671 -0.000008705 0.000524346 10 1 -0.000037696 0.000079344 -0.000116998 11 6 -0.004652738 0.005765899 -0.008273738 12 1 0.000111675 0.000181177 0.000284763 13 1 -0.000176185 0.000304857 -0.000096797 14 6 -0.005725402 0.006409872 -0.007803059 15 1 0.000212712 -0.000023957 0.000039486 16 1 0.000076948 0.000027500 -0.000292115 ------------------------------------------------------------------- Cartesian Forces: Max 0.008273738 RMS 0.003266307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002302994 RMS 0.000479684 Search for a local minimum. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 DE= -4.50D-05 DEPred=-1.74D-05 R= 2.58D+00 SS= 1.41D+00 RLast= 7.10D-02 DXNew= 2.4000D+00 2.1305D-01 Trust test= 2.58D+00 RLast= 7.10D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00685 0.01249 0.01827 0.01967 0.02497 Eigenvalues --- 0.03320 0.03732 0.03953 0.04049 0.04157 Eigenvalues --- 0.04397 0.04660 0.04791 0.05358 0.05467 Eigenvalues --- 0.05704 0.05883 0.06214 0.06539 0.06638 Eigenvalues --- 0.06934 0.07801 0.09349 0.09509 0.09769 Eigenvalues --- 0.10606 0.25766 0.26120 0.26380 0.26406 Eigenvalues --- 0.27610 0.28050 0.29210 0.29563 0.32115 Eigenvalues --- 0.32457 0.33295 0.36387 0.36526 0.37852 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-5.35863697D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.07734 -1.60934 1.00421 -0.47221 Iteration 1 RMS(Cart)= 0.00212422 RMS(Int)= 0.00001022 Iteration 2 RMS(Cart)= 0.00000515 RMS(Int)= 0.00000794 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000794 Iteration 1 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000136 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03317 -0.00003 0.00041 -0.00049 -0.00008 2.03309 R2 2.61134 0.00039 -0.00111 0.00015 -0.00095 2.61040 R3 2.61137 0.00039 -0.00116 0.00009 -0.00106 2.61031 R4 5.56521 -0.00064 -0.00347 0.00191 -0.00156 5.56365 R5 5.27616 -0.00125 -0.00512 0.00070 -0.00443 5.27173 R6 5.40551 -0.00057 -0.01005 -0.00087 -0.01093 5.39458 R7 5.27091 -0.00133 -0.00276 -0.00024 -0.00300 5.26791 R8 5.38303 -0.00060 -0.00499 -0.00022 -0.00522 5.37781 R9 2.02989 0.00064 0.00022 -0.00006 0.00017 2.03006 R10 2.02725 0.00038 -0.00011 0.00038 0.00028 2.02753 R11 5.26732 -0.00130 -0.00200 0.00021 -0.00179 5.26553 R12 4.15734 -0.00229 -0.00002 0.00000 -0.00001 4.15733 R13 4.90261 -0.00127 0.00300 0.00108 0.00409 4.90670 R14 4.75716 -0.00126 -0.00093 -0.00041 -0.00131 4.75585 R15 4.91807 -0.00137 -0.00048 -0.00066 -0.00114 4.91693 R16 5.36755 -0.00047 -0.00062 0.00145 0.00082 5.36838 R17 4.73027 -0.00115 0.00403 0.00250 0.00653 4.73680 R18 2.02993 0.00064 -0.00013 0.00016 0.00003 2.02996 R19 2.02746 0.00040 -0.00030 0.00036 0.00006 2.02753 R20 5.25332 -0.00118 -0.00134 0.00259 0.00125 5.25457 R21 4.15741 -0.00230 -0.00001 0.00000 0.00000 4.15741 R22 4.90303 -0.00130 0.00230 0.00070 0.00300 4.90603 R23 4.76058 -0.00124 -0.00225 -0.00017 -0.00242 4.75816 R24 4.91929 -0.00140 -0.00059 -0.00043 -0.00101 4.91827 R25 5.34359 -0.00042 -0.00124 0.00459 0.00334 5.34693 R26 4.74017 -0.00123 0.00115 0.00129 0.00246 4.74263 R27 2.03345 -0.00003 0.00027 -0.00040 -0.00014 2.03331 R28 2.61101 0.00043 -0.00128 0.00032 -0.00095 2.61007 R29 2.61042 0.00048 -0.00090 0.00024 -0.00064 2.60978 R30 2.02985 0.00058 0.00015 -0.00003 0.00012 2.02997 R31 2.02728 0.00047 -0.00023 0.00034 0.00012 2.02740 R32 2.02977 0.00057 0.00016 0.00001 0.00017 2.02993 R33 2.02742 0.00047 -0.00015 0.00025 0.00011 2.02753 A1 2.06384 0.00004 0.00013 -0.00028 -0.00016 2.06369 A2 2.06217 0.00006 0.00073 0.00008 0.00081 2.06298 A3 2.14513 0.00000 -0.00425 -0.00244 -0.00670 2.13843 A4 1.92090 -0.00005 -0.00478 -0.00250 -0.00729 1.91361 A5 1.53994 -0.00020 -0.00534 -0.00260 -0.00794 1.53199 A6 1.91206 -0.00003 -0.00339 -0.00161 -0.00500 1.90706 A7 1.53012 -0.00018 -0.00373 -0.00170 -0.00543 1.52469 A8 2.12895 -0.00024 -0.00124 -0.00040 -0.00166 2.12729 A9 1.70145 -0.00014 0.00062 -0.00065 -0.00004 1.70141 A10 1.88632 -0.00007 0.00172 -0.00045 0.00126 1.88758 A11 1.69605 -0.00010 0.00084 0.00026 0.00110 1.69716 A12 1.88592 -0.00004 0.00082 0.00020 0.00103 1.88694 A13 0.75020 0.00025 0.00052 0.00001 0.00053 0.75073 A14 0.75147 0.00026 0.00054 -0.00015 0.00039 0.75186 A15 0.89573 0.00034 -0.00001 -0.00007 -0.00008 0.89565 A16 0.99939 0.00037 0.00018 -0.00018 0.00001 0.99939 A17 0.99850 0.00038 -0.00009 0.00006 -0.00003 0.99847 A18 0.92601 0.00032 -0.00030 -0.00013 -0.00043 0.92558 A19 2.09321 -0.00022 0.00263 -0.00031 0.00231 2.09552 A20 2.09003 0.00007 0.00040 -0.00048 -0.00008 2.08995 A21 2.16431 0.00047 -0.00237 0.00018 -0.00221 2.16210 A22 2.00896 -0.00025 -0.00294 0.00025 -0.00269 2.00627 A23 2.24630 0.00043 -0.00018 -0.00030 -0.00050 2.24580 A24 1.52084 0.00009 -0.00320 -0.00059 -0.00378 1.51706 A25 1.48606 0.00004 0.00195 -0.00011 0.00184 1.48790 A26 1.39440 0.00022 0.00447 0.00179 0.00626 1.40067 A27 2.06364 0.00062 0.00264 0.00152 0.00412 2.06776 A28 0.81134 0.00036 0.00040 -0.00004 0.00036 0.81170 A29 0.81976 0.00041 -0.00018 0.00011 -0.00006 0.81970 A30 0.72416 0.00034 -0.00075 -0.00003 -0.00078 0.72337 A31 2.09343 -0.00018 0.00311 -0.00031 0.00280 2.09623 A32 2.08934 0.00005 -0.00102 0.00012 -0.00090 2.08844 A33 2.16207 0.00044 -0.00122 -0.00025 -0.00147 2.16060 A34 2.00793 -0.00022 -0.00190 0.00013 -0.00177 2.00616 A35 2.24946 0.00041 -0.00026 -0.00066 -0.00092 2.24855 A36 1.51388 0.00009 -0.00214 0.00009 -0.00206 1.51182 A37 1.49483 0.00002 0.00067 -0.00061 0.00006 1.49489 A38 1.40723 0.00018 0.00221 0.00039 0.00261 1.40983 A39 2.07010 0.00058 0.00104 0.00068 0.00171 2.07182 A40 0.81317 0.00035 0.00036 -0.00035 0.00002 0.81319 A41 0.82087 0.00040 0.00023 -0.00029 -0.00006 0.82081 A42 0.72396 0.00034 -0.00067 0.00003 -0.00065 0.72331 A43 0.75279 0.00023 0.00020 -0.00027 -0.00007 0.75273 A44 0.75420 0.00022 -0.00012 -0.00034 -0.00047 0.75373 A45 2.11927 0.00015 0.00006 -0.00015 -0.00008 2.11918 A46 0.89817 0.00031 -0.00044 -0.00032 -0.00076 0.89740 A47 1.00462 0.00034 -0.00124 -0.00047 -0.00172 1.00290 A48 1.89869 0.00009 -0.00105 -0.00033 -0.00139 1.89730 A49 1.70315 -0.00017 0.00025 -0.00086 -0.00061 1.70254 A50 1.00414 0.00034 -0.00079 -0.00061 -0.00140 1.00274 A51 0.93321 0.00029 -0.00180 -0.00074 -0.00254 0.93067 A52 1.51559 -0.00004 -0.00112 -0.00033 -0.00144 1.51415 A53 1.89731 -0.00013 -0.00030 -0.00141 -0.00171 1.89560 A54 1.89117 0.00009 -0.00005 0.00008 0.00004 1.89120 A55 1.70553 -0.00014 -0.00068 -0.00057 -0.00126 1.70427 A56 1.50667 -0.00004 -0.00007 0.00029 0.00022 1.50689 A57 1.89441 -0.00009 -0.00075 -0.00056 -0.00132 1.89309 A58 2.06101 0.00006 0.00094 0.00017 0.00111 2.06212 A59 2.06111 0.00005 0.00037 -0.00003 0.00034 2.06145 A60 2.12973 -0.00024 -0.00124 -0.00049 -0.00174 2.12799 A61 0.80966 0.00035 0.00101 -0.00008 0.00093 0.81059 A62 0.82062 0.00038 0.00019 -0.00026 -0.00007 0.82055 A63 2.23577 0.00049 0.00247 0.00062 0.00307 2.23884 A64 0.72452 0.00033 -0.00091 0.00001 -0.00091 0.72361 A65 2.15813 0.00046 -0.00033 0.00010 -0.00025 2.15788 A66 1.51339 0.00015 -0.00150 0.00025 -0.00125 1.51214 A67 1.41060 0.00013 0.00176 -0.00005 0.00173 1.41233 A68 1.47491 0.00011 0.00406 0.00121 0.00527 1.48018 A69 2.08187 0.00050 -0.00064 -0.00043 -0.00110 2.08076 A70 2.09243 -0.00020 0.00255 -0.00002 0.00252 2.09495 A71 2.08965 0.00004 -0.00066 -0.00005 -0.00071 2.08895 A72 2.00954 -0.00022 -0.00227 -0.00008 -0.00234 2.00720 A73 0.81017 0.00037 0.00083 0.00002 0.00085 0.81102 A74 0.82046 0.00039 -0.00030 0.00006 -0.00025 0.82021 A75 2.23740 0.00049 0.00150 0.00046 0.00196 2.23936 A76 0.72353 0.00035 -0.00056 0.00008 -0.00049 0.72304 A77 2.15164 0.00051 -0.00030 0.00128 0.00098 2.15262 A78 1.50609 0.00015 -0.00080 0.00066 -0.00015 1.50594 A79 1.42019 0.00014 -0.00012 -0.00048 -0.00061 1.41958 A80 1.48357 0.00010 0.00274 0.00017 0.00291 1.48648 A81 2.08402 0.00053 -0.00134 -0.00026 -0.00163 2.08239 A82 2.09481 -0.00021 0.00218 -0.00034 0.00183 2.09664 A83 2.08916 0.00003 0.00054 -0.00042 0.00012 2.08928 A84 2.00982 -0.00022 -0.00264 0.00011 -0.00253 2.00729 D1 0.23289 0.00067 0.00495 0.00298 0.00793 0.24082 D2 2.90760 -0.00034 0.00439 0.00174 0.00612 2.91372 D3 -1.66253 0.00034 0.00926 0.00397 0.01322 -1.64930 D4 3.11672 0.00004 0.00330 0.00027 0.00356 3.12028 D5 -0.49176 -0.00097 0.00274 -0.00096 0.00176 -0.49000 D6 1.22130 -0.00030 0.00761 0.00127 0.00886 1.23016 D7 2.27471 0.00056 0.00131 0.00048 0.00179 2.27650 D8 -1.33377 -0.00045 0.00075 -0.00076 -0.00002 -1.33378 D9 0.37929 0.00023 0.00562 0.00147 0.00709 0.38638 D10 1.93086 0.00043 0.00151 0.00055 0.00207 1.93292 D11 -1.67762 -0.00058 0.00095 -0.00069 0.00026 -1.67736 D12 0.03544 0.00009 0.00582 0.00155 0.00736 0.04281 D13 -0.24203 -0.00061 -0.00490 -0.00166 -0.00656 -0.24859 D14 -2.91290 0.00030 -0.00482 -0.00154 -0.00637 -2.91927 D15 1.64154 -0.00029 -0.00626 -0.00201 -0.00828 1.63326 D16 -3.12610 0.00002 -0.00316 0.00109 -0.00206 -3.12816 D17 0.48623 0.00093 -0.00309 0.00121 -0.00188 0.48435 D18 -1.24252 0.00035 -0.00453 0.00074 -0.00378 -1.24631 D19 -2.29024 -0.00050 0.00002 0.00116 0.00118 -2.28906 D20 1.32208 0.00040 0.00009 0.00127 0.00136 1.32344 D21 -0.40667 -0.00018 -0.00135 0.00080 -0.00055 -0.40721 D22 -1.95091 -0.00037 0.00076 0.00132 0.00208 -1.94883 D23 1.66141 0.00054 0.00083 0.00143 0.00226 1.66367 D24 -0.06734 -0.00004 -0.00061 0.00096 0.00036 -0.06698 D25 2.42589 -0.00006 0.00087 0.00011 0.00098 2.42687 D26 -2.42230 0.00001 -0.00233 -0.00061 -0.00292 -2.42523 D27 -3.12972 -0.00003 -0.00172 -0.00096 -0.00268 -3.13239 D28 1.70048 -0.00006 0.00383 0.00119 0.00501 1.70550 D29 3.13547 0.00001 0.00063 0.00048 0.00111 3.13658 D30 2.42806 -0.00003 0.00124 0.00012 0.00135 2.42942 D31 3.12793 0.00002 0.00232 0.00110 0.00342 3.13135 D32 -1.72026 0.00010 -0.00088 0.00039 -0.00049 -1.72075 D33 -2.42767 0.00006 -0.00027 0.00003 -0.00024 -2.42791 D34 1.43930 -0.00009 0.00486 0.00119 0.00605 1.44535 D35 2.45631 0.00002 0.00290 0.00138 0.00427 2.46058 D36 1.99854 -0.00001 -0.00457 -0.00013 -0.00472 1.99382 D37 -2.68802 -0.00010 0.00424 0.00044 0.00468 -2.68333 D38 -1.67101 0.00001 0.00228 0.00063 0.00291 -1.66810 D39 -2.12878 -0.00002 -0.00519 -0.00088 -0.00608 -2.13486 D40 -3.10826 0.00000 0.00403 0.00096 0.00500 -3.10326 D41 -2.09125 0.00010 0.00207 0.00115 0.00322 -2.08803 D42 -2.54902 0.00007 -0.00540 -0.00036 -0.00577 -2.55479 D43 2.71979 -0.00007 0.00376 0.00080 0.00457 2.72436 D44 -2.54639 0.00003 0.00180 0.00099 0.00280 -2.54359 D45 -3.00415 0.00001 -0.00567 -0.00052 -0.00619 -3.01035 D46 -1.44406 0.00007 -0.00483 -0.00102 -0.00585 -1.44991 D47 -2.45945 -0.00004 -0.00375 -0.00109 -0.00483 -2.46428 D48 -1.97507 -0.00005 0.00015 -0.00188 -0.00172 -1.97680 D49 2.68205 0.00011 -0.00396 0.00027 -0.00370 2.67835 D50 1.66666 -0.00001 -0.00288 0.00020 -0.00268 1.66398 D51 2.15104 -0.00002 0.00102 -0.00059 0.00043 2.15147 D52 3.08538 0.00005 -0.00116 0.00104 -0.00012 3.08526 D53 2.06999 -0.00007 -0.00008 0.00097 0.00090 2.07089 D54 2.55436 -0.00007 0.00382 0.00018 0.00401 2.55837 D55 -2.74380 0.00011 -0.00038 0.00112 0.00073 -2.74308 D56 2.52399 -0.00001 0.00070 0.00105 0.00175 2.52574 D57 3.00836 -0.00001 0.00460 0.00026 0.00486 3.01322 D58 -2.55189 0.00008 -0.00456 -0.00021 -0.00477 -2.55666 D59 -3.00775 0.00003 -0.00517 -0.00012 -0.00529 -3.01304 D60 2.00557 -0.00004 -0.00520 -0.00050 -0.00570 1.99987 D61 -2.12794 -0.00004 -0.00507 -0.00108 -0.00615 -2.13409 D62 -3.10868 0.00001 0.00435 0.00097 0.00531 -3.10337 D63 2.71864 -0.00004 0.00373 0.00106 0.00480 2.72344 D64 1.44878 -0.00011 0.00370 0.00068 0.00438 1.45316 D65 -2.68473 -0.00011 0.00384 0.00009 0.00393 -2.68080 D66 -2.09259 0.00011 0.00313 0.00089 0.00401 -2.08858 D67 -2.54845 0.00006 0.00252 0.00098 0.00349 -2.54496 D68 2.46487 -0.00001 0.00249 0.00060 0.00308 2.46795 D69 -1.66864 0.00000 0.00262 0.00002 0.00263 -1.66601 D70 2.00924 0.00006 0.00332 0.00123 0.00455 2.01379 D71 0.95731 -0.00031 -0.00290 -0.00140 -0.00430 0.95301 D72 2.55747 -0.00007 0.00502 -0.00062 0.00440 2.56187 D73 3.01162 -0.00002 0.00543 -0.00036 0.00506 3.01668 D74 -1.98458 0.00003 0.00359 -0.00118 0.00241 -1.98217 D75 2.15074 0.00000 0.00289 -0.00112 0.00177 2.15251 D76 3.08620 0.00003 -0.00049 0.00072 0.00023 3.08643 D77 -2.74284 0.00008 -0.00007 0.00097 0.00090 -2.74195 D78 -1.45586 0.00014 -0.00191 0.00016 -0.00175 -1.45761 D79 2.67946 0.00010 -0.00261 0.00022 -0.00239 2.67707 D80 2.07193 -0.00008 0.00080 0.00035 0.00116 2.07309 D81 2.52607 -0.00003 0.00122 0.00061 0.00182 2.52790 D82 -2.47013 0.00003 -0.00062 -0.00020 -0.00082 -2.47095 D83 1.66519 -0.00001 -0.00132 -0.00015 -0.00147 1.66373 D84 -2.02909 0.00000 0.00025 0.00035 0.00060 -2.02849 D85 -0.94122 0.00030 0.00114 -0.00004 0.00110 -0.94012 D86 0.38516 0.00019 0.00456 0.00077 0.00533 0.39049 D87 2.26391 0.00061 0.00435 0.00119 0.00554 2.26944 D88 -1.34579 -0.00035 0.00285 0.00081 0.00365 -1.34214 D89 0.04040 0.00007 0.00453 0.00107 0.00561 0.04600 D90 1.91914 0.00049 0.00432 0.00149 0.00581 1.92495 D91 -1.69056 -0.00046 0.00282 0.00111 0.00393 -1.68663 D92 -1.63296 0.00014 0.00468 0.00098 0.00566 -1.62730 D93 0.24578 0.00056 0.00447 0.00139 0.00587 0.25165 D94 2.91927 -0.00039 0.00297 0.00101 0.00399 2.92326 D95 1.23710 -0.00040 0.00502 -0.00052 0.00450 1.24160 D96 3.11584 0.00002 0.00482 -0.00011 0.00470 3.12055 D97 -0.49386 -0.00093 0.00331 -0.00049 0.00282 -0.49103 D98 -0.41124 -0.00015 -0.00077 0.00120 0.00043 -0.41080 D99 -2.27624 -0.00060 -0.00123 -0.00048 -0.00172 -2.27797 D100 1.32813 0.00042 -0.00074 0.00109 0.00036 1.32850 D101 -0.07135 -0.00004 -0.00036 0.00144 0.00108 -0.07027 D102 -1.93636 -0.00048 -0.00083 -0.00025 -0.00108 -1.93743 D103 1.66802 0.00053 -0.00034 0.00133 0.00101 1.66903 D104 1.61443 -0.00014 -0.00173 0.00022 -0.00151 1.61293 D105 -0.25058 -0.00059 -0.00220 -0.00146 -0.00366 -0.25424 D106 -2.92938 0.00043 -0.00171 0.00012 -0.00158 -2.93096 D107 -1.25561 0.00040 -0.00215 0.00169 -0.00046 -1.25607 D108 -3.12062 -0.00005 -0.00262 0.00001 -0.00261 -3.12323 D109 0.48376 0.00097 -0.00213 0.00159 -0.00053 0.48323 Item Value Threshold Converged? Maximum Force 0.000243 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.015784 0.001800 NO RMS Displacement 0.002125 0.001200 NO Predicted change in Energy=-1.060503D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.955259 2.032670 -2.182006 2 1 0 2.593669 2.894163 -2.093986 3 6 0 0.905374 1.903642 -1.293605 4 1 0 0.604377 2.740464 -0.690970 5 1 0 0.135147 1.180627 -1.481131 6 6 0 2.389519 0.974866 -2.956926 7 1 0 3.216934 1.103833 -3.629734 8 1 0 1.700638 0.199086 -3.230360 9 6 0 2.311432 -0.377007 -0.528330 10 1 0 1.667471 -1.232131 -0.637037 11 6 0 1.872683 0.674003 0.253052 12 1 0 1.035315 0.540637 0.912572 13 1 0 2.561518 1.443123 0.544555 14 6 0 3.368068 -0.242158 -1.407306 15 1 0 3.674613 -1.074215 -2.013612 16 1 0 4.134662 0.482130 -1.210055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075864 0.000000 3 C 1.381363 2.114729 0.000000 4 H 2.132849 2.439131 1.074262 0.000000 5 H 2.128382 3.058778 1.072924 1.810421 0.000000 6 C 1.381315 2.114247 2.414943 3.382104 2.702314 7 H 2.133185 2.439725 3.382382 4.259149 3.757632 8 H 2.127418 3.058151 2.699811 3.756181 2.544403 9 C 2.944154 3.637511 2.786396 3.557965 2.840822 10 H 3.623352 4.472901 3.293167 4.112736 2.980254 11 C 2.789677 3.310214 2.199965 2.601930 2.506609 12 H 3.556525 4.123947 2.596514 2.756137 2.636229 13 H 2.854689 3.011386 2.516689 2.653303 3.171684 14 C 2.787657 3.302685 3.268371 4.128821 3.532923 15 H 3.554893 4.113748 4.129737 5.072229 4.230327 16 H 2.845814 2.995646 3.529303 4.222846 4.069090 6 7 8 9 10 6 C 0.000000 7 H 1.074206 0.000000 8 H 1.072920 1.810310 0.000000 9 C 2.780600 3.554086 2.829473 0.000000 10 H 3.282389 4.100464 2.962231 1.075984 0.000000 11 C 3.265210 4.131318 3.519844 1.381188 2.113698 12 H 4.122552 5.070423 4.209893 2.132310 2.437953 13 H 3.536837 4.239030 4.066783 2.127557 3.058180 14 C 2.200007 2.602637 2.509691 1.381036 2.113148 15 H 2.596159 2.750494 2.645439 2.133172 2.438958 16 H 2.517910 2.661500 3.175881 2.127682 3.058443 11 12 13 14 15 11 C 0.000000 12 H 1.074215 0.000000 13 H 1.072853 1.810860 0.000000 14 C 2.415019 3.381766 2.701936 0.000000 15 H 3.382452 4.258661 3.757684 1.074195 0.000000 16 H 2.700749 3.756982 2.544984 1.072924 1.810955 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 -1.441752 -0.007710 -0.304789 2 1 0 -1.819220 -0.013802 -1.312244 3 6 0 -1.076135 1.203861 0.248910 4 1 0 -1.371071 2.122421 -0.223635 5 1 0 -0.898491 1.274700 1.304652 6 6 0 -1.062180 -1.211027 0.257337 7 1 0 -1.352227 -2.136642 -0.204213 8 1 0 -0.879071 -1.269616 1.312892 9 6 0 1.438226 0.004411 0.306459 10 1 0 1.796310 0.002029 1.321107 11 6 0 1.066378 1.212388 -0.250499 12 1 0 1.348223 2.133277 0.225382 13 1 0 0.899600 1.280976 -1.308088 14 6 0 1.076415 -1.202596 -0.258773 15 1 0 1.367163 -2.125306 0.208096 16 1 0 0.903077 -1.263994 -1.315821 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5646194 3.6631773 2.3307978 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 227.7399626404 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) = -231.615166241 A.U. after 10 cycles Convg = 0.5066D-08 -V/T = 2.0022 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 -0.000426628 0.000182146 -0.000534334 2 1 0.000266644 -0.000228247 0.000432488 3 6 0.004894522 -0.006454103 0.008030245 4 1 0.000099755 0.000003096 0.000064613 5 1 0.000014360 0.000065122 -0.000057214 6 6 0.004877473 -0.006152251 0.007703517 7 1 0.000229698 0.000001702 0.000200572 8 1 0.000081230 -0.000030511 -0.000065948 9 6 0.000151141 -0.000265884 0.000329728 10 1 -0.000009426 -0.000000127 0.000029734 11 6 -0.004888487 0.006274285 -0.007731685 12 1 -0.000034187 0.000020538 0.000001106 13 1 -0.000106541 0.000245793 -0.000116906 14 6 -0.005062776 0.006339253 -0.008145605 15 1 -0.000087658 -0.000059517 0.000013555 16 1 0.000000879 0.000058704 -0.000153867 ------------------------------------------------------------------- Cartesian Forces: Max 0.008145605 RMS 0.003251791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002341609 RMS 0.000485354 Search for a local minimum. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 DE= -1.75D-05 DEPred=-1.06D-05 R= 1.65D+00 SS= 1.41D+00 RLast= 5.05D-02 DXNew= 2.4000D+00 1.5155D-01 Trust test= 1.65D+00 RLast= 5.05D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00569 0.01238 0.01827 0.02038 0.02499 Eigenvalues --- 0.03264 0.03356 0.03788 0.04006 0.04055 Eigenvalues --- 0.04298 0.04616 0.04679 0.05184 0.05351 Eigenvalues --- 0.05474 0.05886 0.06064 0.06484 0.06596 Eigenvalues --- 0.06785 0.07633 0.09331 0.09492 0.09792 Eigenvalues --- 0.10572 0.25715 0.25988 0.26126 0.26373 Eigenvalues --- 0.27610 0.28041 0.29206 0.29596 0.32133 Eigenvalues --- 0.32437 0.33262 0.36479 0.36526 0.39291 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-3.07492875D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.25467 -2.03683 0.97528 -0.33250 0.13938 Iteration 1 RMS(Cart)= 0.00143614 RMS(Int)= 0.00000530 Iteration 2 RMS(Cart)= 0.00000267 RMS(Int)= 0.00000425 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000425 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000113 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03309 0.00001 -0.00025 0.00029 0.00004 2.03313 R2 2.61040 0.00069 0.00008 -0.00010 -0.00002 2.61037 R3 2.61031 0.00067 0.00002 -0.00017 -0.00014 2.61017 R4 5.56365 -0.00056 0.00199 -0.00102 0.00098 5.56462 R5 5.27173 -0.00113 0.00028 -0.00114 -0.00086 5.27087 R6 5.39458 -0.00051 -0.00374 -0.00294 -0.00667 5.38791 R7 5.26791 -0.00120 -0.00107 -0.00055 -0.00162 5.26629 R8 5.37781 -0.00054 -0.00170 -0.00103 -0.00272 5.37509 R9 2.03006 0.00061 0.00006 0.00002 0.00008 2.03014 R10 2.02753 0.00036 0.00030 -0.00035 -0.00004 2.02749 R11 5.26553 -0.00117 -0.00033 -0.00025 -0.00058 5.26495 R12 4.15733 -0.00234 0.00000 0.00000 0.00000 4.15733 R13 4.90670 -0.00137 0.00219 -0.00055 0.00164 4.90834 R14 4.75585 -0.00125 -0.00192 -0.00143 -0.00334 4.75251 R15 4.91693 -0.00143 -0.00094 -0.00094 -0.00189 4.91505 R16 5.36838 -0.00046 0.00170 -0.00032 0.00138 5.36975 R17 4.73680 -0.00119 0.00360 0.00031 0.00391 4.74071 R18 2.02996 0.00064 0.00017 -0.00008 0.00009 2.03004 R19 2.02753 0.00042 0.00026 -0.00028 -0.00003 2.02750 R20 5.25457 -0.00111 0.00392 0.00031 0.00424 5.25881 R21 4.15741 -0.00234 0.00000 0.00000 -0.00001 4.15740 R22 4.90603 -0.00138 0.00154 -0.00013 0.00142 4.90744 R23 4.75816 -0.00123 -0.00164 -0.00126 -0.00290 4.75526 R24 4.91827 -0.00145 -0.00098 -0.00162 -0.00259 4.91568 R25 5.34693 -0.00040 0.00611 0.00123 0.00735 5.35428 R26 4.74263 -0.00123 0.00096 -0.00018 0.00078 4.74340 R27 2.03331 0.00000 -0.00024 0.00020 -0.00003 2.03328 R28 2.61007 0.00073 0.00016 -0.00020 -0.00005 2.61002 R29 2.60978 0.00070 0.00031 -0.00018 0.00013 2.60991 R30 2.02997 0.00058 0.00010 0.00002 0.00011 2.03008 R31 2.02740 0.00048 0.00028 -0.00026 0.00002 2.02742 R32 2.02993 0.00057 0.00010 0.00001 0.00011 2.03005 R33 2.02753 0.00046 0.00018 -0.00023 -0.00005 2.02748 A1 2.06369 0.00004 -0.00064 -0.00016 -0.00082 2.06287 A2 2.06298 0.00005 0.00025 -0.00041 -0.00017 2.06281 A3 2.13843 0.00008 -0.00462 -0.00152 -0.00615 2.13229 A4 1.91361 0.00000 -0.00486 -0.00150 -0.00636 1.90725 A5 1.53199 -0.00015 -0.00509 -0.00163 -0.00672 1.52527 A6 1.90706 0.00001 -0.00310 -0.00114 -0.00424 1.90282 A7 1.52469 -0.00013 -0.00330 -0.00118 -0.00447 1.52021 A8 2.12729 -0.00022 -0.00064 0.00037 -0.00026 2.12703 A9 1.70141 -0.00009 -0.00085 0.00030 -0.00054 1.70086 A10 1.88758 -0.00007 -0.00013 0.00059 0.00046 1.88804 A11 1.69716 -0.00007 0.00073 0.00054 0.00126 1.69842 A12 1.88694 -0.00003 0.00076 0.00059 0.00134 1.88828 A13 0.75073 0.00027 0.00020 0.00023 0.00042 0.75115 A14 0.75186 0.00026 0.00005 0.00008 0.00014 0.75199 A15 0.89565 0.00042 -0.00005 0.00015 0.00010 0.89575 A16 0.99939 0.00042 0.00008 0.00024 0.00032 0.99971 A17 0.99847 0.00043 0.00031 0.00037 0.00067 0.99914 A18 0.92558 0.00034 0.00029 0.00044 0.00073 0.92631 A19 2.09552 -0.00024 0.00056 -0.00020 0.00037 2.09589 A20 2.08995 -0.00005 0.00009 -0.00008 0.00001 2.08996 A21 2.16210 0.00047 -0.00009 -0.00045 -0.00053 2.16158 A22 2.00627 -0.00009 -0.00133 0.00067 -0.00066 2.00561 A23 2.24580 0.00048 -0.00043 -0.00057 -0.00100 2.24481 A24 1.51706 0.00012 -0.00181 -0.00043 -0.00225 1.51481 A25 1.48790 0.00004 0.00027 -0.00062 -0.00035 1.48755 A26 1.40067 0.00024 0.00303 0.00030 0.00333 1.40399 A27 2.06776 0.00063 0.00233 0.00041 0.00275 2.07051 A28 0.81170 0.00040 0.00019 -0.00001 0.00018 0.81188 A29 0.81970 0.00043 0.00029 0.00007 0.00035 0.82005 A30 0.72337 0.00038 -0.00029 0.00023 -0.00006 0.72331 A31 2.09623 -0.00023 0.00096 -0.00027 0.00068 2.09690 A32 2.08844 -0.00001 0.00025 0.00024 0.00050 2.08893 A33 2.16060 0.00044 -0.00071 -0.00022 -0.00093 2.15968 A34 2.00616 -0.00012 -0.00091 0.00058 -0.00033 2.00583 A35 2.24855 0.00045 -0.00116 -0.00105 -0.00220 2.24634 A36 1.51182 0.00011 -0.00075 -0.00027 -0.00102 1.51080 A37 1.49489 0.00003 -0.00093 -0.00144 -0.00236 1.49253 A38 1.40983 0.00019 0.00048 -0.00050 -0.00002 1.40982 A39 2.07182 0.00059 0.00062 0.00002 0.00064 2.07245 A40 0.81319 0.00039 -0.00034 -0.00012 -0.00046 0.81273 A41 0.82081 0.00040 -0.00021 -0.00003 -0.00024 0.82057 A42 0.72331 0.00038 -0.00027 0.00017 -0.00010 0.72321 A43 0.75273 0.00024 -0.00019 0.00001 -0.00018 0.75255 A44 0.75373 0.00025 -0.00045 -0.00002 -0.00046 0.75327 A45 2.11918 0.00018 -0.00029 0.00023 -0.00007 2.11912 A46 0.89740 0.00040 -0.00048 0.00004 -0.00043 0.89697 A47 1.00290 0.00041 -0.00070 0.00004 -0.00066 1.00225 A48 1.89730 0.00010 -0.00070 -0.00019 -0.00088 1.89642 A49 1.70254 -0.00011 -0.00121 0.00020 -0.00101 1.70153 A50 1.00274 0.00039 -0.00071 -0.00001 -0.00072 1.00202 A51 0.93067 0.00033 -0.00086 0.00007 -0.00079 0.92988 A52 1.51415 -0.00002 -0.00068 -0.00014 -0.00082 1.51334 A53 1.89560 -0.00010 -0.00191 -0.00008 -0.00199 1.89361 A54 1.89120 0.00011 0.00000 0.00047 0.00048 1.89168 A55 1.70427 -0.00009 -0.00081 -0.00005 -0.00086 1.70341 A56 1.50689 -0.00002 0.00034 0.00058 0.00092 1.50781 A57 1.89309 -0.00006 -0.00067 0.00008 -0.00059 1.89250 A58 2.06212 0.00004 0.00045 -0.00030 0.00015 2.06227 A59 2.06145 0.00004 -0.00020 0.00007 -0.00013 2.06132 A60 2.12799 -0.00020 -0.00078 0.00026 -0.00052 2.12747 A61 0.81059 0.00039 0.00020 0.00012 0.00031 0.81090 A62 0.82055 0.00039 -0.00017 0.00001 -0.00016 0.82039 A63 2.23884 0.00050 0.00132 -0.00017 0.00116 2.24000 A64 0.72361 0.00037 -0.00042 0.00017 -0.00025 0.72335 A65 2.15788 0.00045 -0.00003 0.00007 0.00005 2.15793 A66 1.51214 0.00015 -0.00031 -0.00023 -0.00056 1.51159 A67 1.41233 0.00017 -0.00021 -0.00079 -0.00101 1.41132 A68 1.48018 0.00011 0.00245 -0.00015 0.00231 1.48249 A69 2.08076 0.00054 -0.00141 -0.00081 -0.00221 2.07855 A70 2.09495 -0.00021 0.00108 -0.00016 0.00092 2.09588 A71 2.08895 -0.00005 0.00019 0.00015 0.00033 2.08928 A72 2.00720 -0.00010 -0.00126 0.00052 -0.00074 2.00646 A73 0.81102 0.00041 0.00044 0.00005 0.00049 0.81151 A74 0.82021 0.00042 0.00017 0.00005 0.00022 0.82044 A75 2.23936 0.00051 0.00104 -0.00005 0.00100 2.24036 A76 0.72304 0.00038 -0.00012 0.00023 0.00011 0.72315 A77 2.15262 0.00050 0.00200 0.00039 0.00239 2.15501 A78 1.50594 0.00016 0.00047 0.00044 0.00091 1.50684 A79 1.41958 0.00018 -0.00121 -0.00122 -0.00243 1.41715 A80 1.48648 0.00008 0.00079 -0.00052 0.00026 1.48674 A81 2.08239 0.00058 -0.00111 -0.00075 -0.00186 2.08053 A82 2.09664 -0.00023 0.00034 -0.00026 0.00007 2.09671 A83 2.08928 -0.00007 0.00008 0.00003 0.00011 2.08939 A84 2.00729 -0.00008 -0.00126 0.00046 -0.00079 2.00650 D1 0.24082 0.00060 0.00580 0.00066 0.00646 0.24728 D2 2.91372 -0.00036 0.00383 0.00179 0.00561 2.91933 D3 -1.64930 0.00025 0.00802 0.00183 0.00986 -1.63944 D4 3.12028 0.00002 0.00129 -0.00029 0.00101 3.12129 D5 -0.49000 -0.00094 -0.00069 0.00084 0.00016 -0.48984 D6 1.23016 -0.00033 0.00351 0.00089 0.00441 1.23458 D7 2.27650 0.00057 0.00122 -0.00059 0.00064 2.27714 D8 -1.33378 -0.00038 -0.00075 0.00054 -0.00021 -1.33399 D9 0.38638 0.00022 0.00344 0.00059 0.00404 0.39042 D10 1.93292 0.00042 0.00151 -0.00048 0.00103 1.93395 D11 -1.67736 -0.00053 -0.00047 0.00065 0.00018 -1.67718 D12 0.04281 0.00008 0.00373 0.00069 0.00443 0.04724 D13 -0.24859 -0.00055 -0.00351 0.00020 -0.00331 -0.25190 D14 -2.91927 0.00034 -0.00398 -0.00126 -0.00523 -2.92450 D15 1.63326 -0.00022 -0.00434 -0.00061 -0.00496 1.62830 D16 -3.12816 0.00004 0.00113 0.00111 0.00223 -3.12593 D17 0.48435 0.00092 0.00066 -0.00035 0.00031 0.48466 D18 -1.24631 0.00037 0.00029 0.00030 0.00059 -1.24572 D19 -2.28906 -0.00052 0.00177 0.00183 0.00360 -2.28546 D20 1.32344 0.00037 0.00130 0.00037 0.00168 1.32512 D21 -0.40721 -0.00019 0.00094 0.00102 0.00195 -0.40526 D22 -1.94883 -0.00037 0.00208 0.00198 0.00406 -1.94478 D23 1.66367 0.00052 0.00161 0.00052 0.00213 1.66580 D24 -0.06698 -0.00004 0.00124 0.00117 0.00241 -0.06458 D25 2.42687 -0.00006 -0.00033 0.00011 -0.00021 2.42666 D26 -2.42523 0.00004 -0.00123 0.00023 -0.00099 -2.42622 D27 -3.13239 -0.00002 -0.00181 -0.00074 -0.00254 -3.13494 D28 1.70550 -0.00009 0.00178 0.00032 0.00210 1.70760 D29 3.13658 0.00001 0.00088 0.00044 0.00132 3.13790 D30 2.42942 -0.00005 0.00029 -0.00052 -0.00023 2.42919 D31 3.13135 0.00001 0.00205 0.00079 0.00284 3.13420 D32 -1.72075 0.00011 0.00116 0.00091 0.00206 -1.71868 D33 -2.42791 0.00004 0.00057 -0.00005 0.00051 -2.42740 D34 1.44535 -0.00012 0.00279 0.00063 0.00341 1.44876 D35 2.46058 0.00001 0.00216 0.00081 0.00297 2.46355 D36 1.99382 0.00003 -0.00186 0.00073 -0.00112 1.99270 D37 -2.68333 -0.00010 0.00156 -0.00014 0.00141 -2.68192 D38 -1.66810 0.00003 0.00093 0.00004 0.00097 -1.66714 D39 -2.13486 0.00005 -0.00309 -0.00004 -0.00312 -2.13798 D40 -3.10326 0.00000 0.00240 0.00031 0.00271 -3.10055 D41 -2.08803 0.00013 0.00178 0.00049 0.00227 -2.08576 D42 -2.55479 0.00015 -0.00224 0.00041 -0.00182 -2.55661 D43 2.72436 -0.00005 0.00227 0.00038 0.00265 2.72701 D44 -2.54359 0.00008 0.00164 0.00056 0.00221 -2.54139 D45 -3.01035 0.00010 -0.00237 0.00049 -0.00188 -3.01223 D46 -1.44991 0.00012 -0.00284 0.00012 -0.00272 -1.45263 D47 -2.46428 -0.00001 -0.00235 -0.00016 -0.00251 -2.46679 D48 -1.97680 -0.00007 -0.00248 -0.00174 -0.00423 -1.98102 D49 2.67835 0.00012 -0.00048 0.00059 0.00011 2.67846 D50 1.66398 -0.00001 0.00001 0.00031 0.00032 1.66430 D51 2.15147 -0.00007 -0.00012 -0.00128 -0.00140 2.15007 D52 3.08526 0.00005 0.00115 0.00118 0.00233 3.08758 D53 2.07089 -0.00008 0.00164 0.00090 0.00254 2.07343 D54 2.55837 -0.00014 0.00151 -0.00068 0.00082 2.55919 D55 -2.74308 0.00009 0.00127 0.00117 0.00244 -2.74063 D56 2.52574 -0.00004 0.00177 0.00089 0.00266 2.52840 D57 3.01322 -0.00010 0.00163 -0.00069 0.00094 3.01416 D58 -2.55666 0.00015 -0.00182 0.00065 -0.00117 -2.55783 D59 -3.01304 0.00012 -0.00165 0.00082 -0.00084 -3.01388 D60 1.99987 0.00000 -0.00225 -0.00011 -0.00236 1.99751 D61 -2.13409 0.00003 -0.00333 -0.00001 -0.00333 -2.13742 D62 -3.10337 0.00000 0.00246 0.00032 0.00277 -3.10060 D63 2.72344 -0.00003 0.00262 0.00049 0.00311 2.72655 D64 1.45316 -0.00015 0.00203 -0.00044 0.00158 1.45475 D65 -2.68080 -0.00012 0.00095 -0.00033 0.00061 -2.68019 D66 -2.08858 0.00012 0.00178 0.00062 0.00240 -2.08619 D67 -2.54496 0.00009 0.00194 0.00079 0.00273 -2.54223 D68 2.46795 -0.00002 0.00135 -0.00014 0.00121 2.46916 D69 -1.66601 0.00001 0.00027 -0.00003 0.00024 -1.66578 D70 2.01379 0.00011 0.00214 0.00022 0.00235 2.01614 D71 0.95301 -0.00039 -0.00182 -0.00045 -0.00227 0.95075 D72 2.56187 -0.00015 0.00083 -0.00109 -0.00026 2.56161 D73 3.01668 -0.00012 0.00108 -0.00113 -0.00004 3.01664 D74 -1.98217 -0.00002 -0.00018 -0.00167 -0.00185 -1.98402 D75 2.15251 -0.00006 -0.00030 -0.00149 -0.00178 2.15073 D76 3.08643 0.00003 0.00086 0.00101 0.00188 3.08830 D77 -2.74195 0.00006 0.00112 0.00097 0.00209 -2.73986 D78 -1.45761 0.00016 -0.00014 0.00043 0.00028 -1.45733 D79 2.67707 0.00012 -0.00026 0.00061 0.00035 2.67742 D80 2.07309 -0.00011 0.00098 0.00069 0.00166 2.07475 D81 2.52790 -0.00008 0.00123 0.00065 0.00188 2.52978 D82 -2.47095 0.00002 -0.00003 0.00010 0.00007 -2.47088 D83 1.66373 -0.00002 -0.00015 0.00029 0.00014 1.66387 D84 -2.02849 -0.00009 0.00135 0.00082 0.00217 -2.02632 D85 -0.94012 0.00035 -0.00031 -0.00080 -0.00111 -0.94123 D86 0.39049 0.00018 0.00220 0.00033 0.00253 0.39302 D87 2.26944 0.00058 0.00268 -0.00010 0.00258 2.27203 D88 -1.34214 -0.00032 0.00237 0.00126 0.00363 -1.33850 D89 0.04600 0.00005 0.00274 0.00055 0.00328 0.04929 D90 1.92495 0.00045 0.00322 0.00012 0.00334 1.92829 D91 -1.68663 -0.00045 0.00291 0.00148 0.00439 -1.68224 D92 -1.62730 0.00010 0.00254 -0.00008 0.00246 -1.62484 D93 0.25165 0.00050 0.00302 -0.00051 0.00251 0.25416 D94 2.92326 -0.00040 0.00271 0.00085 0.00356 2.92682 D95 1.24160 -0.00041 0.00029 0.00005 0.00035 1.24195 D96 3.12055 -0.00001 0.00077 -0.00037 0.00040 3.12095 D97 -0.49103 -0.00091 0.00046 0.00098 0.00145 -0.48958 D98 -0.41080 -0.00017 0.00143 0.00136 0.00279 -0.40802 D99 -2.27797 -0.00060 -0.00116 0.00064 -0.00052 -2.27849 D100 1.32850 0.00037 0.00120 -0.00003 0.00117 1.32966 D101 -0.07027 -0.00003 0.00170 0.00148 0.00318 -0.06709 D102 -1.93743 -0.00046 -0.00089 0.00076 -0.00013 -1.93756 D103 1.66903 0.00051 0.00147 0.00009 0.00156 1.67059 D104 1.61293 -0.00010 -0.00029 0.00130 0.00101 1.61393 D105 -0.25424 -0.00053 -0.00288 0.00058 -0.00230 -0.25654 D106 -2.93096 0.00044 -0.00052 -0.00009 -0.00062 -2.93158 D107 -1.25607 0.00041 0.00186 0.00122 0.00308 -1.25300 D108 -3.12323 -0.00002 -0.00073 0.00050 -0.00023 -3.12347 D109 0.48323 0.00095 0.00163 -0.00017 0.00145 0.48468 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.011013 0.001800 NO RMS Displacement 0.001436 0.001200 NO Predicted change in Energy=-2.568519D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.955031 2.032603 -2.181784 2 1 0 2.595882 2.891717 -2.088158 3 6 0 0.904605 1.902142 -1.294251 4 1 0 0.602236 2.738114 -0.691050 5 1 0 0.134668 1.179236 -1.483250 6 6 0 2.389627 0.975846 -2.957809 7 1 0 3.218718 1.104382 -3.628708 8 1 0 1.701170 0.200387 -3.233158 9 6 0 2.311444 -0.377066 -0.527227 10 1 0 1.667037 -1.231922 -0.635238 11 6 0 1.873471 0.674865 0.253308 12 1 0 1.037581 0.542871 0.915069 13 1 0 2.561818 1.445672 0.541531 14 6 0 3.366619 -0.242270 -1.408071 15 1 0 3.673188 -1.074821 -2.013792 16 1 0 4.133588 0.481977 -1.212290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075887 0.000000 3 C 1.381351 2.114229 0.000000 4 H 2.133093 2.439288 1.074304 0.000000 5 H 2.128358 3.058771 1.072901 1.810056 0.000000 6 C 1.381240 2.114095 2.414692 3.382093 2.701949 7 H 2.133562 2.440448 3.382488 4.259682 3.757653 8 H 2.127639 3.058561 2.699971 3.756331 2.544455 9 C 2.944672 3.633504 2.786092 3.557046 2.841551 10 H 3.623791 4.469690 3.292105 4.110730 2.980094 11 C 2.789225 3.304357 2.199965 2.600932 2.508677 12 H 3.556897 4.118829 2.597382 2.754675 2.640483 13 H 2.851161 3.001245 2.514919 2.651344 3.172032 14 C 2.786801 3.298247 3.266952 4.127787 3.531549 15 H 3.554767 4.110905 4.128571 5.071377 4.228873 16 H 2.844375 2.989738 3.528444 4.222830 4.068286 6 7 8 9 10 6 C 0.000000 7 H 1.074252 0.000000 8 H 1.072906 1.810143 0.000000 9 C 2.782842 3.554858 2.833363 0.000000 10 H 3.284921 4.102059 2.966792 1.075967 0.000000 11 C 3.266233 4.130886 3.522820 1.381164 2.113756 12 H 4.124886 5.071347 4.214906 2.132893 2.439172 13 H 3.534935 4.235432 4.066906 2.127746 3.058582 14 C 2.200003 2.601264 2.510102 1.381104 2.113116 15 H 2.596908 2.750167 2.646103 2.133327 2.439208 16 H 2.516376 2.657716 3.174879 2.127786 3.058482 11 12 13 14 15 11 C 0.000000 12 H 1.074273 0.000000 13 H 1.072864 1.810491 0.000000 14 C 2.414707 3.381989 2.701444 0.000000 15 H 3.382325 4.259294 3.757353 1.074255 0.000000 16 H 2.700613 3.756943 2.544613 1.072896 1.810523 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 -1.441452 -0.002664 -0.305205 2 1 0 -1.812665 -0.005894 -1.315019 3 6 0 -1.071664 1.206790 0.250318 4 1 0 -1.362831 2.127310 -0.220844 5 1 0 -0.895029 1.275724 1.306332 6 6 0 -1.067397 -1.207891 0.256343 7 1 0 -1.358378 -2.132347 -0.207045 8 1 0 -0.886124 -1.268708 1.312074 9 6 0 1.439007 0.000267 0.306383 10 1 0 1.796926 -0.002604 1.321071 11 6 0 1.070343 1.208846 -0.251327 12 1 0 1.355991 2.129878 0.222137 13 1 0 0.900643 1.276833 -1.308500 14 6 0 1.071776 -1.205853 -0.257412 15 1 0 1.360063 -2.129395 0.209475 16 1 0 0.897722 -1.267772 -1.314283 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5648007 3.6632818 2.3310379 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 227.7451053583 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) = -231.615175898 A.U. after 9 cycles Convg = 0.4532D-08 -V/T = 2.0022 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 -0.000251826 0.000045463 -0.000208423 2 1 0.000139222 -0.000106419 0.000182843 3 6 0.004721623 -0.006302971 0.008047232 4 1 0.000184142 0.000001246 0.000064298 5 1 0.000017212 0.000000652 -0.000078632 6 6 0.004980701 -0.006332053 0.007722424 7 1 0.000177732 0.000076142 0.000222885 8 1 -0.000004162 0.000018632 -0.000073278 9 6 0.000085371 -0.000109012 0.000052806 10 1 0.000031770 -0.000053187 0.000137752 11 6 -0.004997378 0.006425166 -0.007715724 12 1 -0.000049961 -0.000043172 -0.000100620 13 1 -0.000014662 0.000131073 -0.000063393 14 6 -0.004861624 0.006215227 -0.008107448 15 1 -0.000168146 -0.000036532 -0.000009626 16 1 0.000009988 0.000069745 -0.000073096 ------------------------------------------------------------------- Cartesian Forces: Max 0.008107448 RMS 0.003245293 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002341981 RMS 0.000485289 Search for a local minimum. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 DE= -9.66D-06 DEPred=-2.57D-06 R= 3.76D+00 SS= 1.41D+00 RLast= 3.40D-02 DXNew= 2.4000D+00 1.0187D-01 Trust test= 3.76D+00 RLast= 3.40D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00452 0.01146 0.01482 0.01830 0.02475 Eigenvalues --- 0.02615 0.03390 0.03855 0.03972 0.04078 Eigenvalues --- 0.04199 0.04560 0.04663 0.04878 0.05358 Eigenvalues --- 0.05478 0.05880 0.06056 0.06464 0.06573 Eigenvalues --- 0.06767 0.07964 0.09349 0.09469 0.09752 Eigenvalues --- 0.10363 0.25648 0.25992 0.26142 0.26371 Eigenvalues --- 0.27609 0.28042 0.29201 0.29791 0.32134 Eigenvalues --- 0.32428 0.33270 0.36499 0.36526 0.40785 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-2.65761404D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.25262 -3.77969 2.06980 -0.56836 0.02564 Iteration 1 RMS(Cart)= 0.00186498 RMS(Int)= 0.00000744 Iteration 2 RMS(Cart)= 0.00000379 RMS(Int)= 0.00000566 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000566 Iteration 1 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000084 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03313 0.00001 0.00024 -0.00012 0.00012 2.03325 R2 2.61037 0.00071 0.00033 -0.00020 0.00013 2.61051 R3 2.61017 0.00069 0.00014 -0.00008 0.00009 2.61025 R4 5.56462 -0.00058 0.00092 -0.00034 0.00058 5.56520 R5 5.27087 -0.00116 -0.00058 -0.00079 -0.00137 5.26950 R6 5.38791 -0.00051 -0.00699 -0.00031 -0.00730 5.38062 R7 5.26629 -0.00117 -0.00131 0.00024 -0.00107 5.26522 R8 5.37509 -0.00052 -0.00229 0.00105 -0.00123 5.37386 R9 2.03014 0.00058 0.00000 -0.00007 -0.00007 2.03007 R10 2.02749 0.00039 -0.00043 0.00037 -0.00006 2.02743 R11 5.26495 -0.00115 -0.00011 0.00028 0.00016 5.26511 R12 4.15733 -0.00234 0.00001 0.00000 0.00001 4.15734 R13 4.90834 -0.00140 -0.00006 0.00003 -0.00002 4.90832 R14 4.75251 -0.00121 -0.00468 0.00056 -0.00412 4.74839 R15 4.91505 -0.00144 -0.00297 -0.00071 -0.00368 4.91137 R16 5.36975 -0.00046 0.00126 0.00156 0.00282 5.37257 R17 4.74071 -0.00119 0.00312 0.00128 0.00440 4.74511 R18 2.03004 0.00060 0.00003 -0.00003 0.00001 2.03005 R19 2.02750 0.00042 -0.00026 0.00024 -0.00002 2.02748 R20 5.25881 -0.00115 0.00508 0.00015 0.00523 5.26404 R21 4.15740 -0.00234 -0.00001 0.00000 -0.00001 4.15739 R22 4.90744 -0.00140 0.00047 -0.00005 0.00042 4.90787 R23 4.75526 -0.00121 -0.00361 -0.00003 -0.00364 4.75162 R24 4.91568 -0.00144 -0.00445 -0.00053 -0.00498 4.91070 R25 5.35428 -0.00043 0.00944 0.00217 0.01161 5.36589 R26 4.74340 -0.00120 0.00036 0.00126 0.00163 4.74503 R27 2.03328 0.00001 0.00011 -0.00008 0.00003 2.03331 R28 2.61002 0.00075 0.00026 -0.00001 0.00026 2.61029 R29 2.60991 0.00072 0.00029 0.00003 0.00032 2.61023 R30 2.03008 0.00056 0.00006 -0.00008 -0.00003 2.03006 R31 2.02742 0.00046 -0.00020 0.00021 0.00001 2.02743 R32 2.03005 0.00055 0.00005 -0.00007 -0.00001 2.03004 R33 2.02748 0.00046 -0.00028 0.00024 -0.00004 2.02744 A1 2.06287 0.00004 -0.00106 -0.00011 -0.00117 2.06170 A2 2.06281 0.00004 -0.00092 -0.00027 -0.00119 2.06163 A3 2.13229 0.00013 -0.00666 -0.00059 -0.00725 2.12503 A4 1.90725 0.00004 -0.00667 -0.00058 -0.00726 1.89999 A5 1.52527 -0.00010 -0.00701 -0.00066 -0.00767 1.51761 A6 1.90282 0.00005 -0.00457 -0.00035 -0.00493 1.89790 A7 1.52021 -0.00009 -0.00473 -0.00035 -0.00508 1.51513 A8 2.12703 -0.00021 0.00059 0.00031 0.00089 2.12792 A9 1.70086 -0.00007 -0.00034 0.00026 -0.00008 1.70078 A10 1.88804 -0.00006 0.00061 0.00047 0.00109 1.88912 A11 1.69842 -0.00007 0.00165 0.00022 0.00187 1.70029 A12 1.88828 -0.00005 0.00177 0.00016 0.00193 1.89021 A13 0.75115 0.00027 0.00054 0.00009 0.00062 0.75178 A14 0.75199 0.00026 0.00004 0.00005 0.00009 0.75209 A15 0.89575 0.00043 0.00032 0.00013 0.00046 0.89621 A16 0.99971 0.00042 0.00054 0.00024 0.00079 1.00050 A17 0.99914 0.00042 0.00116 0.00021 0.00136 1.00050 A18 0.92631 0.00032 0.00132 0.00032 0.00164 0.92795 A19 2.09589 -0.00024 -0.00083 0.00007 -0.00076 2.09513 A20 2.08996 -0.00008 -0.00037 0.00014 -0.00022 2.08974 A21 2.16158 0.00045 -0.00033 -0.00035 -0.00069 2.16089 A22 2.00561 -0.00006 0.00138 -0.00016 0.00122 2.00683 A23 2.24481 0.00049 -0.00166 -0.00044 -0.00210 2.24270 A24 1.51481 0.00013 -0.00171 -0.00033 -0.00204 1.51277 A25 1.48755 0.00006 -0.00179 -0.00040 -0.00219 1.48536 A26 1.40399 0.00024 0.00233 0.00054 0.00287 1.40686 A27 2.07051 0.00062 0.00249 0.00059 0.00307 2.07358 A28 0.81188 0.00040 0.00003 -0.00008 -0.00005 0.81183 A29 0.82005 0.00041 0.00049 -0.00002 0.00047 0.82052 A30 0.72331 0.00038 0.00049 -0.00004 0.00045 0.72376 A31 2.09690 -0.00024 -0.00084 -0.00008 -0.00094 2.09597 A32 2.08893 -0.00005 0.00110 -0.00005 0.00106 2.08999 A33 2.15968 0.00045 -0.00078 0.00012 -0.00068 2.15900 A34 2.00583 -0.00008 0.00116 -0.00009 0.00108 2.00691 A35 2.24634 0.00047 -0.00341 -0.00033 -0.00377 2.24258 A36 1.51080 0.00013 -0.00060 0.00004 -0.00054 1.51027 A37 1.49253 0.00005 -0.00439 -0.00072 -0.00511 1.48742 A38 1.40982 0.00021 -0.00129 0.00029 -0.00099 1.40883 A39 2.07245 0.00061 0.00041 0.00064 0.00105 2.07350 A40 0.81273 0.00039 -0.00073 -0.00002 -0.00075 0.81198 A41 0.82057 0.00040 -0.00036 0.00008 -0.00028 0.82029 A42 0.72321 0.00038 0.00037 0.00000 0.00036 0.72357 A43 0.75255 0.00025 -0.00025 -0.00002 -0.00026 0.75229 A44 0.75327 0.00026 -0.00044 -0.00010 -0.00054 0.75273 A45 2.11912 0.00020 0.00022 0.00044 0.00066 2.11978 A46 0.89697 0.00041 -0.00021 -0.00001 -0.00021 0.89676 A47 1.00225 0.00041 -0.00020 -0.00010 -0.00030 1.00195 A48 1.89642 0.00011 -0.00078 0.00019 -0.00059 1.89582 A49 1.70153 -0.00008 -0.00082 0.00019 -0.00064 1.70089 A50 1.00202 0.00040 -0.00050 0.00001 -0.00049 1.00153 A51 0.92988 0.00032 -0.00018 -0.00005 -0.00023 0.92964 A52 1.51334 -0.00002 -0.00062 0.00020 -0.00042 1.51292 A53 1.89361 -0.00008 -0.00202 0.00001 -0.00201 1.89160 A54 1.89168 0.00012 0.00110 0.00063 0.00173 1.89341 A55 1.70341 -0.00009 -0.00071 -0.00018 -0.00089 1.70252 A56 1.50781 -0.00001 0.00169 0.00069 0.00238 1.51019 A57 1.89250 -0.00007 -0.00028 -0.00021 -0.00049 1.89202 A58 2.06227 0.00003 -0.00055 -0.00020 -0.00074 2.06153 A59 2.06132 0.00004 -0.00013 -0.00004 -0.00016 2.06116 A60 2.12747 -0.00019 0.00019 0.00030 0.00048 2.12795 A61 0.81090 0.00040 0.00012 0.00009 0.00022 0.81112 A62 0.82039 0.00040 -0.00023 0.00007 -0.00016 0.82023 A63 2.24000 0.00051 0.00016 0.00012 0.00028 2.24027 A64 0.72335 0.00038 0.00030 -0.00001 0.00029 0.72365 A65 2.15793 0.00045 0.00027 0.00022 0.00048 2.15841 A66 1.51159 0.00016 -0.00032 0.00003 -0.00029 1.51130 A67 1.41132 0.00021 -0.00252 0.00016 -0.00235 1.40897 A68 1.48249 0.00010 0.00080 0.00002 0.00083 1.48331 A69 2.07855 0.00058 -0.00292 0.00018 -0.00275 2.07581 A70 2.09588 -0.00022 -0.00020 -0.00012 -0.00032 2.09556 A71 2.08928 -0.00010 0.00066 0.00002 0.00068 2.08996 A72 2.00646 -0.00006 0.00079 -0.00010 0.00068 2.00714 A73 0.81151 0.00040 0.00027 -0.00003 0.00024 0.81175 A74 0.82044 0.00041 0.00038 -0.00009 0.00030 0.82073 A75 2.24036 0.00051 0.00044 -0.00008 0.00036 2.24072 A76 0.72315 0.00038 0.00060 -0.00002 0.00058 0.72373 A77 2.15501 0.00046 0.00296 0.00012 0.00306 2.15807 A78 1.50684 0.00017 0.00176 0.00028 0.00206 1.50891 A79 1.41715 0.00021 -0.00385 -0.00050 -0.00435 1.41280 A80 1.48674 0.00009 -0.00131 -0.00029 -0.00159 1.48515 A81 2.08053 0.00059 -0.00228 -0.00024 -0.00253 2.07800 A82 2.09671 -0.00023 -0.00105 -0.00001 -0.00105 2.09566 A83 2.08939 -0.00010 -0.00015 0.00019 0.00005 2.08944 A84 2.00650 -0.00005 0.00083 -0.00017 0.00065 2.00715 D1 0.24728 0.00053 0.00560 -0.00008 0.00552 0.25279 D2 2.91933 -0.00040 0.00640 0.00001 0.00641 2.92574 D3 -1.63944 0.00018 0.00912 0.00063 0.00974 -1.62970 D4 3.12129 0.00001 -0.00047 -0.00042 -0.00090 3.12039 D5 -0.48984 -0.00092 0.00033 -0.00033 -0.00001 -0.48984 D6 1.23458 -0.00034 0.00305 0.00029 0.00333 1.23790 D7 2.27714 0.00056 -0.00057 -0.00038 -0.00095 2.27618 D8 -1.33399 -0.00036 0.00023 -0.00029 -0.00006 -1.33405 D9 0.39042 0.00021 0.00295 0.00033 0.00327 0.39369 D10 1.93395 0.00041 -0.00014 -0.00028 -0.00042 1.93353 D11 -1.67718 -0.00052 0.00066 -0.00019 0.00048 -1.67670 D12 0.04724 0.00006 0.00338 0.00044 0.00381 0.05105 D13 -0.25190 -0.00051 -0.00143 -0.00001 -0.00144 -0.25334 D14 -2.92450 0.00040 -0.00515 0.00052 -0.00463 -2.92913 D15 1.62830 -0.00017 -0.00368 0.00008 -0.00361 1.62469 D16 -3.12593 0.00001 0.00467 0.00030 0.00497 -3.12096 D17 0.48466 0.00093 0.00095 0.00084 0.00178 0.48644 D18 -1.24572 0.00036 0.00242 0.00039 0.00280 -1.24292 D19 -2.28546 -0.00054 0.00591 0.00065 0.00656 -2.27890 D20 1.32512 0.00038 0.00219 0.00119 0.00337 1.32849 D21 -0.40526 -0.00019 0.00366 0.00074 0.00440 -0.40086 D22 -1.94478 -0.00039 0.00633 0.00079 0.00712 -1.93766 D23 1.66580 0.00053 0.00261 0.00133 0.00393 1.66974 D24 -0.06458 -0.00004 0.00408 0.00088 0.00496 -0.05962 D25 2.42666 -0.00004 -0.00027 0.00006 -0.00021 2.42645 D26 -2.42622 0.00005 0.00006 0.00007 0.00013 -2.42609 D27 -3.13494 -0.00001 -0.00291 -0.00048 -0.00339 -3.13833 D28 1.70760 -0.00007 0.00135 0.00021 0.00156 1.70915 D29 3.13790 0.00001 0.00167 0.00022 0.00189 3.13980 D30 2.42919 -0.00005 -0.00130 -0.00033 -0.00163 2.42756 D31 3.13420 0.00000 0.00309 0.00064 0.00373 3.13793 D32 -1.71868 0.00009 0.00341 0.00065 0.00407 -1.71461 D33 -2.42740 0.00003 0.00045 0.00010 0.00054 -2.42686 D34 1.44876 -0.00014 0.00260 0.00019 0.00279 1.45155 D35 2.46355 0.00000 0.00311 0.00010 0.00320 2.46675 D36 1.99270 0.00003 0.00142 0.00020 0.00162 1.99432 D37 -2.68192 -0.00011 -0.00016 -0.00022 -0.00038 -2.68230 D38 -1.66714 0.00003 0.00034 -0.00031 0.00003 -1.66711 D39 -2.13798 0.00006 -0.00134 -0.00021 -0.00155 -2.13953 D40 -3.10055 -0.00001 0.00176 0.00021 0.00197 -3.09858 D41 -2.08576 0.00013 0.00227 0.00011 0.00238 -2.08339 D42 -2.55661 0.00016 0.00058 0.00022 0.00080 -2.55581 D43 2.72701 -0.00006 0.00187 0.00032 0.00219 2.72920 D44 -2.54139 0.00008 0.00238 0.00022 0.00260 -2.53879 D45 -3.01223 0.00012 0.00069 0.00033 0.00102 -3.01121 D46 -1.45263 0.00015 -0.00094 0.00023 -0.00070 -1.45334 D47 -2.46679 0.00001 -0.00148 0.00020 -0.00128 -2.46807 D48 -1.98102 -0.00005 -0.00655 -0.00091 -0.00745 -1.98847 D49 2.67846 0.00012 0.00217 0.00036 0.00253 2.68099 D50 1.66430 -0.00002 0.00162 0.00033 0.00195 1.66625 D51 2.15007 -0.00008 -0.00345 -0.00077 -0.00422 2.14585 D52 3.08758 0.00004 0.00422 0.00069 0.00491 3.09250 D53 2.07343 -0.00010 0.00367 0.00066 0.00433 2.07776 D54 2.55919 -0.00016 -0.00139 -0.00044 -0.00183 2.55736 D55 -2.74063 0.00008 0.00408 0.00071 0.00479 -2.73584 D56 2.52840 -0.00005 0.00353 0.00068 0.00421 2.53261 D57 3.01416 -0.00011 -0.00153 -0.00043 -0.00196 3.01220 D58 -2.55783 0.00017 0.00126 0.00027 0.00153 -2.55630 D59 -3.01388 0.00013 0.00199 0.00030 0.00229 -3.01159 D60 1.99751 0.00001 -0.00071 -0.00040 -0.00111 1.99640 D61 -2.13742 0.00006 -0.00154 -0.00028 -0.00183 -2.13925 D62 -3.10060 0.00000 0.00174 0.00024 0.00198 -3.09861 D63 2.72655 -0.00004 0.00247 0.00027 0.00274 2.72929 D64 1.45475 -0.00017 -0.00023 -0.00043 -0.00066 1.45409 D65 -2.68019 -0.00012 -0.00107 -0.00031 -0.00137 -2.68156 D66 -2.08619 0.00013 0.00218 0.00023 0.00241 -2.08377 D67 -2.54223 0.00010 0.00292 0.00026 0.00318 -2.53905 D68 2.46916 -0.00003 0.00021 -0.00044 -0.00023 2.46893 D69 -1.66578 0.00002 -0.00062 -0.00032 -0.00094 -1.66672 D70 2.01614 0.00012 0.00160 -0.00010 0.00150 2.01765 D71 0.95075 -0.00040 -0.00203 -0.00021 -0.00224 0.94851 D72 2.56161 -0.00017 -0.00343 -0.00043 -0.00385 2.55776 D73 3.01664 -0.00013 -0.00338 -0.00045 -0.00382 3.01281 D74 -1.98402 -0.00004 -0.00531 -0.00067 -0.00596 -1.98998 D75 2.15073 -0.00007 -0.00476 -0.00059 -0.00535 2.14538 D76 3.08830 0.00003 0.00332 0.00074 0.00406 3.09236 D77 -2.73986 0.00006 0.00337 0.00072 0.00409 -2.73577 D78 -1.45733 0.00016 0.00144 0.00051 0.00195 -1.45537 D79 2.67742 0.00012 0.00199 0.00058 0.00256 2.67998 D80 2.07475 -0.00012 0.00222 0.00078 0.00300 2.07775 D81 2.52978 -0.00008 0.00226 0.00076 0.00302 2.53280 D82 -2.47088 0.00001 0.00034 0.00055 0.00088 -2.46999 D83 1.66387 -0.00002 0.00088 0.00062 0.00150 1.66537 D84 -2.02632 -0.00011 0.00298 0.00085 0.00383 -2.02249 D85 -0.94123 0.00037 -0.00242 -0.00044 -0.00287 -0.94409 D86 0.39302 0.00018 0.00144 0.00018 0.00162 0.39465 D87 2.27203 0.00058 0.00102 0.00030 0.00132 2.27334 D88 -1.33850 -0.00034 0.00423 -0.00020 0.00402 -1.33448 D89 0.04929 0.00004 0.00246 0.00025 0.00271 0.05200 D90 1.92829 0.00044 0.00204 0.00037 0.00241 1.93069 D91 -1.68224 -0.00048 0.00525 -0.00014 0.00511 -1.67713 D92 -1.62484 0.00008 0.00080 -0.00038 0.00043 -1.62441 D93 0.25416 0.00048 0.00038 -0.00026 0.00012 0.25429 D94 2.92682 -0.00044 0.00359 -0.00076 0.00283 2.92965 D95 1.24195 -0.00040 -0.00124 -0.00012 -0.00136 1.24058 D96 3.12095 0.00000 -0.00166 0.00000 -0.00167 3.11928 D97 -0.48958 -0.00092 0.00155 -0.00051 0.00104 -0.48854 D98 -0.40802 -0.00017 0.00478 0.00101 0.00580 -0.40221 D99 -2.27849 -0.00058 0.00072 0.00051 0.00124 -2.27724 D100 1.32966 0.00036 0.00138 0.00054 0.00192 1.33158 D101 -0.06709 -0.00002 0.00521 0.00111 0.00633 -0.06076 D102 -1.93756 -0.00044 0.00115 0.00061 0.00177 -1.93579 D103 1.67059 0.00050 0.00182 0.00064 0.00245 1.67303 D104 1.61393 -0.00007 0.00326 0.00134 0.00461 1.61854 D105 -0.25654 -0.00049 -0.00080 0.00085 0.00005 -0.25649 D106 -2.93158 0.00045 -0.00014 0.00087 0.00073 -2.93085 D107 -1.25300 0.00041 0.00536 0.00111 0.00648 -1.24651 D108 -3.12347 -0.00001 0.00130 0.00061 0.00192 -3.12154 D109 0.48468 0.00093 0.00196 0.00064 0.00260 0.48728 Item Value Threshold Converged? Maximum Force 0.000098 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.011309 0.001800 NO RMS Displacement 0.001865 0.001200 NO Predicted change in Energy=-2.272806D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.953861 2.032032 -2.181677 2 1 0 2.597428 2.888530 -2.082174 3 6 0 0.903024 1.900487 -1.294681 4 1 0 0.601343 2.736009 -0.690577 5 1 0 0.133459 1.177554 -1.484900 6 6 0 2.389903 0.976804 -2.959050 7 1 0 3.222322 1.106763 -3.625548 8 1 0 1.702735 0.201498 -3.237984 9 6 0 2.312219 -0.376676 -0.525599 10 1 0 1.667587 -1.231679 -0.631230 11 6 0 1.874396 0.676345 0.253797 12 1 0 1.039235 0.544599 0.916506 13 1 0 2.561473 1.449636 0.538386 14 6 0 3.365237 -0.242771 -1.409421 15 1 0 3.669363 -1.076544 -2.014682 16 1 0 4.133095 0.481147 -1.216045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075950 0.000000 3 C 1.381421 2.113618 0.000000 4 H 2.132667 2.438065 1.074267 0.000000 5 H 2.128261 3.058647 1.072868 1.810704 0.000000 6 C 1.381286 2.113452 2.415394 3.382266 2.702769 7 H 2.133044 2.438686 3.382614 4.258876 3.758784 8 H 2.128311 3.058843 2.702319 3.758470 2.547276 9 C 2.944978 3.628477 2.786178 3.555717 2.843042 10 H 3.624590 4.466091 3.291684 4.108886 2.981058 11 C 2.788501 3.297469 2.199971 2.598985 2.511004 12 H 3.556366 4.112671 2.597371 2.752589 2.643448 13 H 2.847301 2.989823 2.512738 2.647115 3.172218 14 C 2.786233 3.293505 3.266376 4.126618 3.530922 15 H 3.554446 4.107970 4.127196 5.069671 4.226612 16 H 2.843722 2.983948 3.529032 4.223008 4.068705 6 7 8 9 10 6 C 0.000000 7 H 1.074257 0.000000 8 H 1.072895 1.810761 0.000000 9 C 2.785611 3.555076 2.839505 0.000000 10 H 3.289055 4.105052 2.974962 1.075982 0.000000 11 C 3.267784 4.129343 3.528099 1.381303 2.113432 12 H 4.126869 5.070715 4.221107 2.132816 2.438335 13 H 3.533421 4.229967 4.068937 2.128287 3.058837 14 C 2.199997 2.598631 2.510962 1.381275 2.113182 15 H 2.597130 2.749830 2.645276 2.132844 2.438260 16 H 2.514450 2.650775 3.173814 2.127950 3.058515 11 12 13 14 15 11 C 0.000000 12 H 1.074260 0.000000 13 H 1.072867 1.810877 0.000000 14 C 2.415300 3.382333 2.702634 0.000000 15 H 3.382384 4.258819 3.758611 1.074249 0.000000 16 H 2.701899 3.758161 2.546762 1.072874 1.810876 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 -1.441020 0.002030 -0.304977 2 1 0 -1.805307 0.001421 -1.317382 3 6 0 -1.067729 1.209779 0.252086 4 1 0 -1.354909 2.131246 -0.219590 5 1 0 -0.892105 1.276927 1.308350 6 6 0 -1.072277 -1.205608 0.255013 7 1 0 -1.362916 -2.127618 -0.213447 8 1 0 -0.893788 -1.270347 1.310974 9 6 0 1.439966 -0.003231 0.305588 10 1 0 1.798933 -0.005604 1.319922 11 6 0 1.073600 1.206050 -0.252459 12 1 0 1.362294 2.126464 0.220328 13 1 0 0.900171 1.273962 -1.309036 14 6 0 1.067659 -1.209241 -0.255526 15 1 0 1.353532 -2.132341 0.213701 16 1 0 0.892898 -1.272788 -1.312161 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5631596 3.6636840 2.3306577 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 227.7347539184 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) = -231.615183487 A.U. after 9 cycles Convg = 0.8517D-08 -V/T = 2.0022 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 -0.000005866 -0.000133917 0.000139021 2 1 -0.000017860 0.000033654 -0.000038582 3 6 0.004886252 -0.006220163 0.007852567 4 1 0.000061275 -0.000029539 0.000066291 5 1 -0.000052060 0.000012899 -0.000019235 6 6 0.005041577 -0.006322431 0.007966797 7 1 0.000044726 0.000033777 0.000077954 8 1 -0.000038313 0.000064951 -0.000099966 9 6 -0.000058263 0.000116574 -0.000158104 10 1 0.000081887 -0.000091863 0.000163133 11 6 -0.005017904 0.006363452 -0.007980852 12 1 -0.000008418 -0.000013301 -0.000039340 13 1 0.000033640 0.000004673 0.000052981 14 6 -0.004941350 0.006154134 -0.007893911 15 1 -0.000065118 0.000006360 -0.000032638 16 1 0.000055794 0.000020739 -0.000056113 ------------------------------------------------------------------- Cartesian Forces: Max 0.007980852 RMS 0.003250766 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002336112 RMS 0.000483472 Search for a local minimum. Step number 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 DE= -7.59D-06 DEPred=-2.27D-06 R= 3.34D+00 SS= 1.41D+00 RLast= 4.35D-02 DXNew= 2.4000D+00 1.3042D-01 Trust test= 3.34D+00 RLast= 4.35D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00399 0.00848 0.01293 0.01829 0.02491 Eigenvalues --- 0.02640 0.03401 0.03954 0.03971 0.04154 Eigenvalues --- 0.04182 0.04626 0.04750 0.04821 0.05399 Eigenvalues --- 0.05489 0.05899 0.06120 0.06474 0.06559 Eigenvalues --- 0.06737 0.07780 0.09336 0.09440 0.09772 Eigenvalues --- 0.10347 0.25615 0.26080 0.26176 0.26369 Eigenvalues --- 0.27617 0.28049 0.29199 0.29702 0.32136 Eigenvalues --- 0.32432 0.33263 0.36481 0.36526 0.39223 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.88615371D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.42294 -3.87835 3.77866 -1.70502 0.38177 Iteration 1 RMS(Cart)= 0.00084738 RMS(Int)= 0.00000457 Iteration 2 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000448 Iteration 1 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000087 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03325 0.00001 -0.00005 0.00015 0.00010 2.03336 R2 2.61051 0.00064 -0.00030 0.00017 -0.00014 2.61037 R3 2.61025 0.00065 -0.00015 0.00016 0.00000 2.61025 R4 5.56520 -0.00063 -0.00080 -0.00033 -0.00112 5.56408 R5 5.26950 -0.00121 -0.00150 -0.00056 -0.00206 5.26745 R6 5.38062 -0.00052 -0.00188 -0.00051 -0.00239 5.37823 R7 5.26522 -0.00117 0.00010 0.00002 0.00013 5.26534 R8 5.37386 -0.00049 0.00112 0.00012 0.00124 5.37510 R9 2.03007 0.00058 -0.00010 0.00008 -0.00003 2.03004 R10 2.02743 0.00042 0.00032 -0.00026 0.00006 2.02749 R11 5.26511 -0.00119 0.00036 0.00010 0.00048 5.26559 R12 4.15734 -0.00234 0.00000 0.00000 0.00000 4.15735 R13 4.90832 -0.00138 -0.00049 -0.00003 -0.00052 4.90780 R14 4.74839 -0.00116 -0.00022 0.00015 -0.00008 4.74831 R15 4.91137 -0.00141 -0.00172 -0.00030 -0.00203 4.90934 R16 5.37257 -0.00047 0.00215 0.00042 0.00258 5.37515 R17 4.74511 -0.00120 0.00196 0.00023 0.00219 4.74730 R18 2.03005 0.00057 -0.00006 0.00003 -0.00003 2.03002 R19 2.02748 0.00041 0.00019 -0.00016 0.00003 2.02751 R20 5.26404 -0.00122 0.00077 -0.00006 0.00072 5.26476 R21 4.15739 -0.00233 0.00000 0.00000 0.00000 4.15739 R22 4.90787 -0.00138 -0.00028 0.00000 -0.00028 4.90759 R23 4.75162 -0.00119 -0.00081 -0.00032 -0.00113 4.75049 R24 4.91070 -0.00140 -0.00193 -0.00019 -0.00212 4.90858 R25 5.36589 -0.00048 0.00453 0.00076 0.00529 5.37118 R26 4.74503 -0.00118 0.00169 0.00041 0.00211 4.74714 R27 2.03331 0.00001 -0.00004 0.00009 0.00005 2.03336 R28 2.61029 0.00067 -0.00007 0.00005 -0.00002 2.61026 R29 2.61023 0.00066 -0.00004 0.00003 -0.00001 2.61022 R30 2.03006 0.00055 -0.00012 0.00010 -0.00002 2.03004 R31 2.02743 0.00044 0.00015 -0.00010 0.00006 2.02748 R32 2.03004 0.00056 -0.00009 0.00009 -0.00001 2.03003 R33 2.02744 0.00046 0.00020 -0.00013 0.00008 2.02751 A1 2.06170 0.00005 -0.00032 -0.00008 -0.00040 2.06130 A2 2.06163 0.00005 -0.00075 0.00013 -0.00062 2.06101 A3 2.12503 0.00018 -0.00186 -0.00007 -0.00193 2.12310 A4 1.89999 0.00009 -0.00179 -0.00019 -0.00197 1.89802 A5 1.51761 -0.00004 -0.00195 -0.00021 -0.00216 1.51545 A6 1.89790 0.00010 -0.00122 0.00006 -0.00116 1.89674 A7 1.51513 -0.00004 -0.00122 0.00008 -0.00114 1.51399 A8 2.12792 -0.00022 0.00077 0.00001 0.00079 2.12872 A9 1.70078 -0.00008 0.00047 0.00017 0.00065 1.70143 A10 1.88912 -0.00005 0.00092 0.00036 0.00128 1.89040 A11 1.70029 -0.00008 0.00066 0.00013 0.00079 1.70107 A12 1.89021 -0.00007 0.00060 0.00016 0.00076 1.89097 A13 0.75178 0.00025 0.00024 0.00009 0.00033 0.75211 A14 0.75209 0.00026 0.00007 0.00007 0.00013 0.75222 A15 0.89621 0.00041 0.00028 0.00008 0.00037 0.89658 A16 1.00050 0.00040 0.00048 0.00018 0.00067 1.00117 A17 1.00050 0.00040 0.00057 0.00015 0.00071 1.00122 A18 0.92795 0.00030 0.00078 0.00028 0.00106 0.92900 A19 2.09513 -0.00023 -0.00031 0.00007 -0.00023 2.09489 A20 2.08974 -0.00003 0.00008 0.00029 0.00037 2.09011 A21 2.16089 0.00044 -0.00062 -0.00029 -0.00091 2.15999 A22 2.00683 -0.00012 0.00054 -0.00021 0.00033 2.00716 A23 2.24270 0.00049 -0.00107 -0.00020 -0.00127 2.24143 A24 1.51277 0.00014 -0.00057 -0.00027 -0.00084 1.51193 A25 1.48536 0.00009 -0.00120 -0.00017 -0.00137 1.48398 A26 1.40686 0.00022 0.00079 0.00016 0.00095 1.40781 A27 2.07358 0.00060 0.00106 0.00015 0.00122 2.07480 A28 0.81183 0.00039 -0.00016 0.00002 -0.00014 0.81169 A29 0.82052 0.00039 0.00004 0.00001 0.00005 0.82057 A30 0.72376 0.00037 0.00016 -0.00006 0.00011 0.72387 A31 2.09597 -0.00023 -0.00063 0.00000 -0.00062 2.09535 A32 2.08999 -0.00005 0.00022 0.00014 0.00035 2.09034 A33 2.15900 0.00045 0.00007 -0.00003 0.00006 2.15906 A34 2.00691 -0.00011 0.00048 -0.00018 0.00030 2.00720 A35 2.24258 0.00050 -0.00132 -0.00011 -0.00142 2.24116 A36 1.51027 0.00015 0.00007 -0.00002 0.00005 1.51031 A37 1.48742 0.00008 -0.00219 -0.00031 -0.00250 1.48492 A38 1.40883 0.00023 -0.00009 0.00009 -0.00001 1.40881 A39 2.07350 0.00062 0.00089 0.00024 0.00114 2.07464 A40 0.81198 0.00039 -0.00019 0.00002 -0.00017 0.81182 A41 0.82029 0.00040 0.00005 0.00008 0.00013 0.82043 A42 0.72357 0.00037 0.00018 -0.00003 0.00015 0.72372 A43 0.75229 0.00026 -0.00006 0.00005 -0.00001 0.75228 A44 0.75273 0.00025 -0.00017 0.00001 -0.00016 0.75257 A45 2.11978 0.00020 0.00077 0.00040 0.00118 2.12096 A46 0.89676 0.00040 0.00002 0.00006 0.00008 0.89683 A47 1.00195 0.00039 -0.00006 0.00001 -0.00005 1.00190 A48 1.89582 0.00011 0.00018 0.00023 0.00041 1.89624 A49 1.70089 -0.00008 0.00030 0.00017 0.00047 1.70136 A50 1.00153 0.00040 0.00001 0.00009 0.00010 1.00163 A51 0.92964 0.00032 0.00004 0.00012 0.00016 0.92980 A52 1.51292 -0.00002 0.00025 0.00030 0.00055 1.51346 A53 1.89160 -0.00005 -0.00016 0.00012 -0.00004 1.89156 A54 1.89341 0.00012 0.00126 0.00036 0.00161 1.89502 A55 1.70252 -0.00009 -0.00030 -0.00005 -0.00035 1.70217 A56 1.51019 -0.00001 0.00144 0.00042 0.00186 1.51205 A57 1.89202 -0.00007 -0.00024 -0.00004 -0.00027 1.89174 A58 2.06153 0.00004 -0.00056 0.00009 -0.00047 2.06106 A59 2.06116 0.00004 -0.00003 -0.00007 -0.00010 2.06107 A60 2.12795 -0.00019 0.00066 0.00007 0.00074 2.12869 A61 0.81112 0.00039 0.00012 0.00014 0.00026 0.81138 A62 0.82023 0.00041 0.00006 0.00011 0.00017 0.82040 A63 2.24027 0.00051 -0.00010 0.00008 -0.00002 2.24025 A64 0.72365 0.00037 0.00019 -0.00007 0.00011 0.72376 A65 2.15841 0.00045 0.00039 0.00010 0.00050 2.15891 A66 1.51130 0.00016 0.00002 -0.00014 -0.00012 1.51118 A67 1.40897 0.00025 -0.00051 0.00007 -0.00044 1.40852 A68 1.48331 0.00009 -0.00030 -0.00001 -0.00031 1.48300 A69 2.07581 0.00062 -0.00034 0.00001 -0.00032 2.07549 A70 2.09556 -0.00022 -0.00051 0.00001 -0.00050 2.09506 A71 2.08996 -0.00010 0.00020 0.00015 0.00035 2.09031 A72 2.00714 -0.00008 0.00041 -0.00020 0.00021 2.00735 A73 0.81175 0.00038 -0.00007 0.00005 -0.00003 0.81173 A74 0.82073 0.00040 -0.00006 0.00001 -0.00005 0.82068 A75 2.24072 0.00050 -0.00024 0.00001 -0.00024 2.24048 A76 0.72373 0.00036 0.00019 -0.00008 0.00011 0.72385 A77 2.15807 0.00043 0.00058 -0.00001 0.00058 2.15865 A78 1.50891 0.00016 0.00087 0.00007 0.00093 1.50984 A79 1.41280 0.00022 -0.00166 -0.00034 -0.00200 1.41080 A80 1.48515 0.00010 -0.00100 -0.00014 -0.00114 1.48401 A81 2.07800 0.00059 -0.00082 -0.00027 -0.00108 2.07692 A82 2.09566 -0.00021 -0.00042 -0.00002 -0.00044 2.09522 A83 2.08944 -0.00008 0.00022 0.00029 0.00051 2.08994 A84 2.00715 -0.00009 0.00031 -0.00017 0.00014 2.00729 D1 0.25279 0.00048 0.00024 -0.00033 -0.00009 0.25270 D2 2.92574 -0.00045 0.00113 -0.00002 0.00111 2.92686 D3 -1.62970 0.00012 0.00185 0.00023 0.00209 -1.62761 D4 3.12039 0.00002 -0.00107 -0.00006 -0.00112 3.11928 D5 -0.48984 -0.00092 -0.00018 0.00026 0.00009 -0.48976 D6 1.23790 -0.00034 0.00054 0.00051 0.00106 1.23897 D7 2.27618 0.00057 -0.00104 -0.00018 -0.00123 2.27496 D8 -1.33405 -0.00037 -0.00016 0.00013 -0.00002 -1.33408 D9 0.39369 0.00021 0.00057 0.00038 0.00096 0.39465 D10 1.93353 0.00042 -0.00083 -0.00006 -0.00088 1.93265 D11 -1.67670 -0.00052 0.00006 0.00026 0.00032 -1.67638 D12 0.05105 0.00006 0.00079 0.00051 0.00130 0.05234 D13 -0.25334 -0.00050 0.00038 0.00016 0.00053 -0.25281 D14 -2.92913 0.00047 0.00007 0.00032 0.00039 -2.92874 D15 1.62469 -0.00012 -0.00001 0.00011 0.00010 1.62479 D16 -3.12096 -0.00004 0.00162 -0.00008 0.00153 -3.11943 D17 0.48644 0.00093 0.00131 0.00008 0.00139 0.48783 D18 -1.24292 0.00034 0.00122 -0.00013 0.00109 -1.24182 D19 -2.27890 -0.00058 0.00239 0.00025 0.00264 -2.27626 D20 1.32849 0.00039 0.00209 0.00041 0.00250 1.33100 D21 -0.40086 -0.00020 0.00200 0.00020 0.00221 -0.39866 D22 -1.93766 -0.00043 0.00266 0.00027 0.00293 -1.93473 D23 1.66974 0.00055 0.00236 0.00043 0.00279 1.67253 D24 -0.05962 -0.00005 0.00227 0.00022 0.00249 -0.05712 D25 2.42645 -0.00004 0.00012 -0.00023 -0.00012 2.42634 D26 -2.42609 0.00004 0.00042 -0.00009 0.00032 -2.42577 D27 -3.13833 -0.00001 -0.00117 -0.00027 -0.00144 -3.13977 D28 1.70915 -0.00006 0.00034 -0.00004 0.00031 1.70946 D29 3.13980 0.00001 0.00064 0.00010 0.00074 3.14054 D30 2.42756 -0.00003 -0.00095 -0.00007 -0.00102 2.42654 D31 3.13793 0.00000 0.00141 0.00030 0.00171 3.13964 D32 -1.71461 0.00007 0.00171 0.00044 0.00215 -1.71247 D33 -2.42686 0.00002 0.00012 0.00026 0.00038 -2.42647 D34 1.45155 -0.00015 0.00045 0.00002 0.00047 1.45202 D35 2.46675 -0.00003 0.00063 -0.00022 0.00041 2.46716 D36 1.99432 0.00000 0.00120 -0.00028 0.00093 1.99525 D37 -2.68230 -0.00010 -0.00073 0.00015 -0.00058 -2.68288 D38 -1.66711 0.00002 -0.00055 -0.00009 -0.00064 -1.66774 D39 -2.13953 0.00005 0.00002 -0.00015 -0.00012 -2.13966 D40 -3.09858 -0.00001 0.00027 0.00026 0.00053 -3.09805 D41 -2.08339 0.00011 0.00045 0.00002 0.00047 -2.08291 D42 -2.55581 0.00014 0.00103 -0.00004 0.00099 -2.55483 D43 2.72920 -0.00006 0.00049 0.00037 0.00086 2.73007 D44 -2.53879 0.00006 0.00067 0.00013 0.00081 -2.53798 D45 -3.01121 0.00009 0.00124 0.00008 0.00132 -3.00989 D46 -1.45334 0.00015 0.00073 -0.00009 0.00064 -1.45270 D47 -2.46807 0.00003 0.00038 0.00006 0.00043 -2.46764 D48 -1.98847 0.00000 -0.00277 -0.00046 -0.00323 -1.99170 D49 2.68099 0.00009 0.00131 -0.00010 0.00121 2.68220 D50 1.66625 -0.00003 0.00096 0.00004 0.00100 1.66725 D51 2.14585 -0.00006 -0.00219 -0.00047 -0.00266 2.14319 D52 3.09250 0.00002 0.00206 0.00019 0.00225 3.09474 D53 2.07776 -0.00011 0.00171 0.00033 0.00204 2.07980 D54 2.55736 -0.00014 -0.00144 -0.00018 -0.00162 2.55574 D55 -2.73584 0.00007 0.00202 0.00015 0.00218 -2.73367 D56 2.53261 -0.00006 0.00167 0.00030 0.00197 2.53457 D57 3.01220 -0.00009 -0.00148 -0.00022 -0.00169 3.01051 D58 -2.55630 0.00014 0.00122 0.00003 0.00125 -2.55506 D59 -3.01159 0.00010 0.00144 0.00010 0.00154 -3.01004 D60 1.99640 -0.00002 -0.00027 -0.00027 -0.00055 1.99585 D61 -2.13925 0.00004 -0.00009 -0.00018 -0.00027 -2.13952 D62 -3.09861 0.00000 0.00031 0.00023 0.00054 -3.09808 D63 2.72929 -0.00005 0.00053 0.00031 0.00083 2.73012 D64 1.45409 -0.00016 -0.00118 -0.00007 -0.00126 1.45283 D65 -2.68156 -0.00011 -0.00100 0.00002 -0.00098 -2.68254 D66 -2.08377 0.00013 0.00061 0.00013 0.00075 -2.08302 D67 -2.53905 0.00009 0.00083 0.00021 0.00104 -2.53801 D68 2.46893 -0.00003 -0.00088 -0.00017 -0.00105 2.46788 D69 -1.66672 0.00003 -0.00070 -0.00008 -0.00077 -1.66749 D70 2.01765 0.00012 -0.00014 -0.00006 -0.00020 2.01745 D71 0.94851 -0.00037 -0.00051 -0.00003 -0.00054 0.94797 D72 2.55776 -0.00014 -0.00187 -0.00005 -0.00193 2.55584 D73 3.01281 -0.00010 -0.00194 -0.00018 -0.00212 3.01069 D74 -1.98998 0.00000 -0.00258 -0.00001 -0.00259 -1.99257 D75 2.14538 -0.00005 -0.00227 -0.00022 -0.00250 2.14288 D76 3.09236 0.00002 0.00192 0.00033 0.00225 3.09462 D77 -2.73577 0.00006 0.00186 0.00020 0.00206 -2.73371 D78 -1.45537 0.00016 0.00121 0.00037 0.00159 -1.45379 D79 2.67998 0.00011 0.00152 0.00016 0.00168 2.68166 D80 2.07775 -0.00011 0.00159 0.00043 0.00202 2.07977 D81 2.53280 -0.00007 0.00152 0.00030 0.00182 2.53462 D82 -2.46999 0.00003 0.00088 0.00047 0.00135 -2.46864 D83 1.66537 -0.00002 0.00119 0.00026 0.00145 1.66681 D84 -2.02249 -0.00011 0.00184 0.00045 0.00229 -2.02020 D85 -0.94409 0.00037 -0.00133 -0.00025 -0.00158 -0.94567 D86 0.39465 0.00019 0.00020 0.00028 0.00048 0.39513 D87 2.27334 0.00059 0.00010 0.00017 0.00027 2.27362 D88 -1.33448 -0.00039 0.00048 0.00001 0.00049 -1.33399 D89 0.05200 0.00005 0.00049 0.00037 0.00085 0.05285 D90 1.93069 0.00045 0.00039 0.00026 0.00065 1.93134 D91 -1.67713 -0.00053 0.00076 0.00010 0.00086 -1.67627 D92 -1.62441 0.00009 -0.00089 -0.00015 -0.00104 -1.62545 D93 0.25429 0.00049 -0.00099 -0.00026 -0.00125 0.25304 D94 2.92965 -0.00049 -0.00061 -0.00042 -0.00103 2.92861 D95 1.24058 -0.00036 -0.00060 0.00024 -0.00035 1.24023 D96 3.11928 0.00004 -0.00069 0.00013 -0.00056 3.11872 D97 -0.48854 -0.00094 -0.00032 -0.00003 -0.00035 -0.48889 D98 -0.40221 -0.00017 0.00265 0.00033 0.00296 -0.39925 D99 -2.27724 -0.00057 0.00128 0.00025 0.00152 -2.27572 D100 1.33158 0.00037 0.00092 0.00008 0.00099 1.33257 D101 -0.06076 -0.00003 0.00286 0.00029 0.00314 -0.05762 D102 -1.93579 -0.00043 0.00149 0.00021 0.00169 -1.93410 D103 1.67303 0.00051 0.00113 0.00003 0.00116 1.67420 D104 1.61854 -0.00007 0.00305 0.00069 0.00373 1.62227 D105 -0.25649 -0.00047 0.00168 0.00061 0.00229 -0.25420 D106 -2.93085 0.00047 0.00132 0.00044 0.00176 -2.92909 D107 -1.24651 0.00038 0.00285 0.00028 0.00311 -1.24341 D108 -3.12154 -0.00002 0.00147 0.00020 0.00166 -3.11988 D109 0.48728 0.00092 0.00112 0.00002 0.00113 0.48841 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.004642 0.001800 NO RMS Displacement 0.000847 0.001200 YES Predicted change in Energy=-1.114417D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.953252 2.031541 -2.181347 2 1 0 2.597363 2.887528 -2.080372 3 6 0 0.901977 1.900072 -1.294972 4 1 0 0.601045 2.735367 -0.690207 5 1 0 0.132158 1.177413 -1.485384 6 6 0 2.390193 0.977022 -2.959176 7 1 0 3.223989 1.107974 -3.623728 8 1 0 1.703430 0.202176 -3.240441 9 6 0 2.312733 -0.376173 -0.525122 10 1 0 1.668469 -1.231711 -0.628906 11 6 0 1.874705 0.677202 0.253662 12 1 0 1.039617 0.545127 0.916380 13 1 0 2.561296 1.451158 0.537728 14 6 0 3.365088 -0.243327 -1.409882 15 1 0 3.667494 -1.077671 -2.015213 16 1 0 4.133872 0.480039 -1.217900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076006 0.000000 3 C 1.381349 2.113352 0.000000 4 H 2.132449 2.437417 1.074253 0.000000 5 H 2.128446 3.058715 1.072899 1.810906 0.000000 6 C 1.381283 2.113113 2.415860 3.382462 2.703875 7 H 2.132653 2.437503 3.382641 4.258379 3.759887 8 H 2.128536 3.058756 2.703706 3.759788 2.549550 9 C 2.944383 3.626508 2.786429 3.555110 2.844404 10 H 3.624912 4.465169 3.292297 4.108633 2.982899 11 C 2.787413 3.294767 2.199972 2.597911 2.512163 12 H 3.555287 4.110224 2.597094 2.751476 2.644189 13 H 2.846038 2.986454 2.512698 2.645676 3.173110 14 C 2.786299 3.292600 3.267152 4.126801 3.532144 15 H 3.554353 4.107582 4.127201 5.069321 4.226668 16 H 2.844379 2.983408 3.530946 4.224433 4.070822 6 7 8 9 10 6 C 0.000000 7 H 1.074241 0.000000 8 H 1.072912 1.810933 0.000000 9 C 2.785992 3.554496 2.842304 0.000000 10 H 3.290828 4.106426 2.979491 1.076008 0.000000 11 C 3.267712 4.127988 3.530402 1.381293 2.113151 12 H 4.126805 5.069601 4.223437 2.132497 2.437317 13 H 3.533046 4.227842 4.070681 2.128513 3.058752 14 C 2.199997 2.597506 2.512076 1.381268 2.113136 15 H 2.596985 2.749739 2.645135 2.132569 2.437556 16 H 2.513852 2.647679 3.174103 2.128283 3.058630 11 12 13 14 15 11 C 0.000000 12 H 1.074249 0.000000 13 H 1.072897 1.811016 0.000000 14 C 2.415780 3.382450 2.703802 0.000000 15 H 3.382523 4.258338 3.759808 1.074246 0.000000 16 H 2.703368 3.759495 2.549175 1.072914 1.810988 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 -1.440485 0.000604 -0.304878 2 1 0 -1.802972 -0.000032 -1.317987 3 6 0 -1.069453 1.208720 0.252721 4 1 0 -1.356822 2.129709 -0.219738 5 1 0 -0.894650 1.276275 1.309127 6 6 0 -1.070975 -1.207139 0.254374 7 1 0 -1.359380 -2.128668 -0.216372 8 1 0 -0.894471 -1.273275 1.310600 9 6 0 1.440006 -0.001260 0.305172 10 1 0 1.800319 -0.002291 1.319060 11 6 0 1.071622 1.207374 -0.252920 12 1 0 1.359279 2.128008 0.220048 13 1 0 0.897510 1.275204 -1.309420 14 6 0 1.069343 -1.208404 -0.254569 15 1 0 1.356083 -2.130328 0.216431 16 1 0 0.894760 -1.273970 -1.311152 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5619414 3.6643427 2.3304809 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 227.7306961386 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) = -231.615185262 A.U. after 9 cycles Convg = 0.6170D-08 -V/T = 2.0022 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 0.000093832 -0.000047419 0.000104351 2 1 -0.000056098 0.000037526 -0.000047356 3 6 0.004968083 -0.006251059 0.007878934 4 1 0.000004127 -0.000016816 0.000029602 5 1 -0.000021828 0.000007916 0.000000804 6 6 0.005022902 -0.006289241 0.007993828 7 1 0.000005909 0.000015131 0.000005415 8 1 -0.000014527 0.000038030 -0.000049743 9 6 -0.000102722 0.000033534 -0.000105810 10 1 0.000071208 -0.000061110 0.000098018 11 6 -0.005011965 0.006311235 -0.007992074 12 1 0.000011706 0.000007549 0.000009513 13 1 0.000012157 -0.000007336 0.000033455 14 6 -0.004989887 0.006215517 -0.007908757 15 1 -0.000008584 0.000001875 -0.000006726 16 1 0.000015686 0.000004668 -0.000043456 ------------------------------------------------------------------- Cartesian Forces: Max 0.007993828 RMS 0.003258020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002335148 RMS 0.000483251 Search for a local minimum. Step number 12 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 DE= -1.78D-06 DEPred=-1.11D-07 R= 1.59D+01 SS= 1.41D+00 RLast= 1.96D-02 DXNew= 2.4000D+00 5.8696D-02 Trust test= 1.59D+01 RLast= 1.96D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00367 0.00682 0.01285 0.01818 0.02467 Eigenvalues --- 0.02675 0.02970 0.03424 0.03964 0.04035 Eigenvalues --- 0.04181 0.04538 0.04648 0.04829 0.05173 Eigenvalues --- 0.05460 0.05559 0.05937 0.06491 0.06536 Eigenvalues --- 0.06570 0.07531 0.09280 0.09438 0.09677 Eigenvalues --- 0.10403 0.25546 0.26050 0.26073 0.26359 Eigenvalues --- 0.27614 0.28044 0.29196 0.29488 0.32123 Eigenvalues --- 0.32437 0.33241 0.36279 0.36526 0.37400 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.74539084D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.82832 -1.16948 0.59044 -0.30709 0.05780 Iteration 1 RMS(Cart)= 0.00039164 RMS(Int)= 0.00000046 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000041 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000080 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03336 -0.00001 0.00006 -0.00007 -0.00001 2.03335 R2 2.61037 0.00064 -0.00011 0.00002 -0.00009 2.61028 R3 2.61025 0.00064 -0.00001 0.00000 -0.00001 2.61024 R4 5.56408 -0.00062 -0.00079 0.00014 -0.00066 5.56342 R5 5.26745 -0.00119 -0.00119 -0.00004 -0.00123 5.26622 R6 5.37823 -0.00051 -0.00052 -0.00028 -0.00080 5.37743 R7 5.26534 -0.00118 0.00024 0.00000 0.00025 5.26559 R8 5.37510 -0.00051 0.00107 -0.00025 0.00083 5.37592 R9 2.03004 0.00058 0.00001 0.00000 0.00001 2.03005 R10 2.02749 0.00042 0.00004 0.00002 0.00007 2.02755 R11 5.26559 -0.00120 0.00030 0.00002 0.00032 5.26590 R12 4.15735 -0.00234 0.00000 0.00000 0.00000 4.15734 R13 4.90780 -0.00137 -0.00025 0.00012 -0.00013 4.90767 R14 4.74831 -0.00117 0.00058 -0.00003 0.00056 4.74887 R15 4.90934 -0.00139 -0.00083 -0.00009 -0.00092 4.90842 R16 5.37515 -0.00049 0.00147 -0.00016 0.00131 5.37646 R17 4.74730 -0.00121 0.00091 0.00004 0.00095 4.74825 R18 2.03002 0.00058 -0.00001 0.00001 0.00001 2.03003 R19 2.02751 0.00041 0.00002 0.00002 0.00005 2.02756 R20 5.26476 -0.00121 -0.00020 0.00017 -0.00003 5.26473 R21 4.15739 -0.00233 0.00000 0.00000 0.00000 4.15739 R22 4.90759 -0.00137 -0.00019 0.00011 -0.00008 4.90751 R23 4.75049 -0.00119 -0.00028 -0.00028 -0.00056 4.74993 R24 4.90858 -0.00138 -0.00065 0.00008 -0.00056 4.90801 R25 5.37118 -0.00050 0.00206 0.00031 0.00237 5.37355 R26 4.74714 -0.00120 0.00124 0.00011 0.00135 4.74849 R27 2.03336 0.00000 0.00003 -0.00003 0.00000 2.03336 R28 2.61026 0.00067 -0.00006 0.00007 0.00000 2.61027 R29 2.61022 0.00066 -0.00005 0.00005 -0.00001 2.61021 R30 2.03004 0.00056 0.00001 -0.00001 0.00000 2.03003 R31 2.02748 0.00043 0.00004 0.00001 0.00005 2.02753 R32 2.03003 0.00056 0.00002 -0.00001 0.00001 2.03004 R33 2.02751 0.00044 0.00006 -0.00001 0.00005 2.02756 A1 2.06130 0.00006 -0.00013 -0.00003 -0.00016 2.06114 A2 2.06101 0.00006 -0.00019 0.00014 -0.00006 2.06096 A3 2.12310 0.00019 -0.00027 0.00007 -0.00020 2.12291 A4 1.89802 0.00010 -0.00032 -0.00002 -0.00034 1.89768 A5 1.51545 -0.00003 -0.00039 -0.00004 -0.00042 1.51503 A6 1.89674 0.00011 -0.00005 0.00015 0.00010 1.89683 A7 1.51399 -0.00003 -0.00001 0.00014 0.00012 1.51411 A8 2.12872 -0.00023 0.00038 -0.00008 0.00030 2.12902 A9 1.70143 -0.00009 0.00043 -0.00004 0.00039 1.70181 A10 1.89040 -0.00007 0.00073 0.00002 0.00075 1.89115 A11 1.70107 -0.00009 0.00026 0.00002 0.00029 1.70136 A12 1.89097 -0.00008 0.00024 0.00001 0.00025 1.89122 A13 0.75211 0.00025 0.00013 0.00001 0.00015 0.75225 A14 0.75222 0.00025 0.00009 0.00001 0.00010 0.75233 A15 0.89658 0.00041 0.00018 0.00000 0.00018 0.89676 A16 1.00117 0.00039 0.00036 0.00002 0.00038 1.00155 A17 1.00122 0.00039 0.00030 0.00000 0.00030 1.00152 A18 0.92900 0.00030 0.00052 0.00001 0.00053 0.92953 A19 2.09489 -0.00023 0.00002 -0.00002 0.00001 2.09490 A20 2.09011 -0.00003 0.00039 -0.00003 0.00036 2.09048 A21 2.15999 0.00045 -0.00052 -0.00004 -0.00056 2.15943 A22 2.00716 -0.00012 -0.00015 0.00007 -0.00008 2.00707 A23 2.24143 0.00050 -0.00056 -0.00003 -0.00059 2.24084 A24 1.51193 0.00014 -0.00035 -0.00011 -0.00046 1.51147 A25 1.48398 0.00010 -0.00059 0.00002 -0.00057 1.48342 A26 1.40781 0.00022 0.00027 0.00013 0.00040 1.40821 A27 2.07480 0.00059 0.00041 0.00004 0.00045 2.07525 A28 0.81169 0.00039 -0.00008 0.00001 -0.00007 0.81162 A29 0.82057 0.00039 -0.00003 0.00001 -0.00002 0.82054 A30 0.72387 0.00037 -0.00003 -0.00002 -0.00005 0.72382 A31 2.09535 -0.00023 -0.00019 -0.00006 -0.00025 2.09510 A32 2.09034 -0.00004 0.00011 -0.00001 0.00010 2.09044 A33 2.15906 0.00045 0.00013 -0.00002 0.00012 2.15917 A34 2.00720 -0.00012 -0.00010 0.00003 -0.00008 2.00712 A35 2.24116 0.00050 -0.00039 0.00003 -0.00036 2.24080 A36 1.51031 0.00015 0.00009 0.00008 0.00017 1.51048 A37 1.48492 0.00010 -0.00092 0.00000 -0.00093 1.48399 A38 1.40881 0.00022 0.00017 0.00005 0.00022 1.40904 A39 2.07464 0.00060 0.00065 0.00009 0.00073 2.07537 A40 0.81182 0.00039 0.00000 -0.00003 -0.00002 0.81179 A41 0.82043 0.00040 0.00015 0.00001 0.00016 0.82058 A42 0.72372 0.00037 0.00001 0.00001 0.00002 0.72375 A43 0.75228 0.00026 0.00004 0.00000 0.00004 0.75233 A44 0.75257 0.00025 -0.00004 -0.00003 -0.00007 0.75250 A45 2.12096 0.00020 0.00074 0.00026 0.00100 2.12196 A46 0.89683 0.00039 0.00007 -0.00003 0.00004 0.89687 A47 1.00190 0.00039 0.00000 -0.00006 -0.00007 1.00184 A48 1.89624 0.00011 0.00041 0.00020 0.00060 1.89684 A49 1.70136 -0.00009 0.00039 -0.00005 0.00034 1.70170 A50 1.00163 0.00040 0.00015 -0.00005 0.00010 1.00174 A51 0.92980 0.00032 0.00016 -0.00009 0.00008 0.92988 A52 1.51346 -0.00002 0.00048 0.00019 0.00067 1.51413 A53 1.89156 -0.00006 0.00026 -0.00010 0.00016 1.89173 A54 1.89502 0.00011 0.00086 0.00024 0.00111 1.89612 A55 1.70217 -0.00009 -0.00013 -0.00008 -0.00021 1.70196 A56 1.51205 -0.00002 0.00095 0.00026 0.00121 1.51326 A57 1.89174 -0.00007 -0.00013 -0.00007 -0.00021 1.89154 A58 2.06106 0.00005 -0.00016 0.00010 -0.00006 2.06099 A59 2.06107 0.00005 -0.00008 0.00002 -0.00006 2.06101 A60 2.12869 -0.00020 0.00042 -0.00008 0.00034 2.12903 A61 0.81138 0.00039 0.00016 0.00001 0.00017 0.81155 A62 0.82040 0.00040 0.00016 0.00000 0.00016 0.82056 A63 2.24025 0.00051 0.00000 0.00010 0.00010 2.24035 A64 0.72376 0.00036 -0.00002 0.00003 0.00001 0.72377 A65 2.15891 0.00045 0.00028 0.00000 0.00028 2.15918 A66 1.51118 0.00016 -0.00007 -0.00001 -0.00008 1.51111 A67 1.40852 0.00025 0.00008 0.00005 0.00013 1.40865 A68 1.48300 0.00010 -0.00027 0.00017 -0.00009 1.48291 A69 2.07549 0.00061 0.00019 0.00000 0.00019 2.07568 A70 2.09506 -0.00022 -0.00022 0.00004 -0.00018 2.09488 A71 2.09031 -0.00009 0.00018 -0.00003 0.00015 2.09046 A72 2.00735 -0.00008 -0.00011 -0.00003 -0.00014 2.00722 A73 0.81173 0.00038 -0.00003 -0.00002 -0.00005 0.81168 A74 0.82068 0.00040 -0.00008 -0.00001 -0.00008 0.82060 A75 2.24048 0.00051 -0.00018 0.00007 -0.00011 2.24037 A76 0.72385 0.00036 -0.00005 0.00000 -0.00005 0.72379 A77 2.15865 0.00044 -0.00002 0.00006 0.00004 2.15869 A78 1.50984 0.00016 0.00030 0.00010 0.00040 1.51024 A79 1.41080 0.00023 -0.00074 -0.00017 -0.00091 1.40989 A80 1.48401 0.00010 -0.00051 0.00006 -0.00045 1.48356 A81 2.07692 0.00059 -0.00040 -0.00017 -0.00057 2.07635 A82 2.09522 -0.00022 -0.00009 -0.00004 -0.00013 2.09509 A83 2.08994 -0.00008 0.00042 0.00001 0.00044 2.09038 A84 2.00729 -0.00009 -0.00016 0.00003 -0.00013 2.00716 D1 0.25270 0.00049 -0.00080 -0.00008 -0.00089 0.25181 D2 2.92686 -0.00046 -0.00022 0.00000 -0.00022 2.92663 D3 -1.62761 0.00012 0.00010 0.00013 0.00023 -1.62737 D4 3.11928 0.00003 -0.00057 0.00005 -0.00052 3.11876 D5 -0.48976 -0.00092 0.00001 0.00014 0.00015 -0.48961 D6 1.23897 -0.00034 0.00034 0.00027 0.00060 1.23957 D7 2.27496 0.00059 -0.00063 0.00005 -0.00058 2.27438 D8 -1.33408 -0.00037 -0.00005 0.00014 0.00009 -1.33399 D9 0.39465 0.00021 0.00027 0.00027 0.00054 0.39519 D10 1.93265 0.00044 -0.00045 0.00008 -0.00037 1.93228 D11 -1.67638 -0.00051 0.00013 0.00016 0.00030 -1.67608 D12 0.05234 0.00007 0.00045 0.00029 0.00075 0.05309 D13 -0.25281 -0.00051 0.00049 0.00006 0.00055 -0.25226 D14 -2.92874 0.00047 0.00097 0.00016 0.00113 -2.92761 D15 1.62479 -0.00012 0.00056 0.00011 0.00067 1.62546 D16 -3.11943 -0.00005 0.00025 -0.00005 0.00019 -3.11923 D17 0.48783 0.00093 0.00073 0.00005 0.00077 0.48860 D18 -1.24182 0.00034 0.00031 0.00000 0.00031 -1.24151 D19 -2.27626 -0.00060 0.00078 0.00001 0.00079 -2.27547 D20 1.33100 0.00038 0.00126 0.00011 0.00137 1.33237 D21 -0.39866 -0.00021 0.00085 0.00006 0.00091 -0.39775 D22 -1.93473 -0.00045 0.00089 0.00004 0.00093 -1.93380 D23 1.67253 0.00053 0.00137 0.00014 0.00151 1.67404 D24 -0.05712 -0.00006 0.00096 0.00009 0.00105 -0.05608 D25 2.42634 -0.00004 -0.00014 -0.00005 -0.00018 2.42615 D26 -2.42577 0.00003 0.00014 -0.00017 -0.00003 -2.42579 D27 -3.13977 0.00000 -0.00052 -0.00017 -0.00068 -3.14046 D28 1.70946 -0.00006 -0.00004 0.00019 0.00014 1.70960 D29 3.14054 0.00001 0.00024 0.00006 0.00030 3.14084 D30 2.42654 -0.00002 -0.00043 0.00007 -0.00036 2.42618 D31 3.13964 -0.00001 0.00065 0.00017 0.00082 3.14046 D32 -1.71247 0.00007 0.00093 0.00005 0.00098 -1.71149 D33 -2.42647 0.00003 0.00027 0.00005 0.00032 -2.42615 D34 1.45202 -0.00015 -0.00006 -0.00005 -0.00011 1.45192 D35 2.46716 -0.00003 -0.00026 -0.00001 -0.00027 2.46689 D36 1.99525 -0.00002 0.00021 -0.00035 -0.00014 1.99511 D37 -2.68288 -0.00009 -0.00027 0.00011 -0.00016 -2.68304 D38 -1.66774 0.00003 -0.00047 0.00015 -0.00032 -1.66807 D39 -2.13966 0.00004 0.00000 -0.00019 -0.00019 -2.13985 D40 -3.09805 0.00000 0.00015 0.00016 0.00032 -3.09774 D41 -2.08291 0.00012 -0.00004 0.00019 0.00015 -2.08276 D42 -2.55483 0.00013 0.00042 -0.00014 0.00028 -2.55454 D43 2.73007 -0.00005 0.00037 0.00016 0.00052 2.73059 D44 -2.53798 0.00007 0.00017 0.00019 0.00036 -2.53762 D45 -3.00989 0.00008 0.00064 -0.00015 0.00049 -3.00940 D46 -1.45270 0.00015 0.00043 -0.00005 0.00038 -1.45232 D47 -2.46764 0.00003 0.00045 -0.00006 0.00039 -2.46725 D48 -1.99170 0.00001 -0.00109 -0.00012 -0.00120 -1.99290 D49 2.68220 0.00009 0.00038 -0.00006 0.00033 2.68252 D50 1.66725 -0.00003 0.00040 -0.00006 0.00034 1.66759 D51 2.14319 -0.00005 -0.00114 -0.00012 -0.00125 2.14194 D52 3.09474 0.00001 0.00077 0.00008 0.00086 3.09560 D53 2.07980 -0.00011 0.00079 0.00007 0.00087 2.08067 D54 2.55574 -0.00013 -0.00074 0.00002 -0.00072 2.55502 D55 -2.73367 0.00006 0.00074 0.00010 0.00084 -2.73283 D56 2.53457 -0.00006 0.00076 0.00009 0.00085 2.53543 D57 3.01051 -0.00008 -0.00078 0.00004 -0.00074 3.00977 D58 -2.55506 0.00013 0.00050 -0.00005 0.00044 -2.55461 D59 -3.01004 0.00009 0.00059 -0.00006 0.00053 -3.00951 D60 1.99585 -0.00002 -0.00033 -0.00021 -0.00054 1.99531 D61 -2.13952 0.00004 -0.00008 -0.00014 -0.00022 -2.13974 D62 -3.09808 0.00000 0.00015 0.00020 0.00035 -3.09772 D63 2.73012 -0.00004 0.00025 0.00019 0.00044 2.73056 D64 1.45283 -0.00015 -0.00068 0.00004 -0.00064 1.45220 D65 -2.68254 -0.00010 -0.00042 0.00011 -0.00031 -2.68285 D66 -2.08302 0.00013 0.00016 0.00016 0.00032 -2.08270 D67 -2.53801 0.00008 0.00026 0.00015 0.00041 -2.53760 D68 2.46788 -0.00002 -0.00067 0.00000 -0.00066 2.46722 D69 -1.66749 0.00003 -0.00041 0.00007 -0.00034 -1.66783 D70 2.01745 0.00013 -0.00036 0.00021 -0.00015 2.01730 D71 0.94797 -0.00037 0.00000 -0.00017 -0.00018 0.94779 D72 2.55584 -0.00013 -0.00060 -0.00002 -0.00062 2.55521 D73 3.01069 -0.00009 -0.00076 0.00001 -0.00074 3.00995 D74 -1.99257 0.00001 -0.00071 0.00005 -0.00067 -1.99323 D75 2.14288 -0.00004 -0.00079 -0.00012 -0.00091 2.14197 D76 3.09462 0.00001 0.00093 0.00008 0.00101 3.09563 D77 -2.73371 0.00005 0.00078 0.00012 0.00089 -2.73282 D78 -1.45379 0.00015 0.00082 0.00015 0.00097 -1.45281 D79 2.68166 0.00010 0.00074 -0.00002 0.00072 2.68239 D80 2.07977 -0.00012 0.00100 0.00006 0.00105 2.08082 D81 2.53462 -0.00008 0.00084 0.00009 0.00093 2.53555 D82 -2.46864 0.00002 0.00089 0.00012 0.00101 -2.46763 D83 1.66681 -0.00003 0.00081 -0.00005 0.00076 1.66757 D84 -2.02020 -0.00012 0.00110 0.00003 0.00112 -2.01908 D85 -0.94567 0.00037 -0.00067 0.00001 -0.00066 -0.94633 D86 0.39513 0.00019 0.00017 0.00017 0.00033 0.39546 D87 2.27362 0.00059 0.00010 0.00019 0.00029 2.27391 D88 -1.33399 -0.00038 -0.00028 0.00013 -0.00015 -1.33414 D89 0.05285 0.00005 0.00028 0.00019 0.00047 0.05332 D90 1.93134 0.00045 0.00021 0.00022 0.00043 1.93177 D91 -1.67627 -0.00052 -0.00017 0.00015 -0.00001 -1.67628 D92 -1.62545 0.00010 -0.00072 -0.00012 -0.00084 -1.62629 D93 0.25304 0.00050 -0.00079 -0.00009 -0.00088 0.25216 D94 2.92861 -0.00048 -0.00116 -0.00015 -0.00132 2.92729 D95 1.24023 -0.00036 0.00000 0.00007 0.00007 1.24030 D96 3.11872 0.00004 -0.00007 0.00009 0.00003 3.11875 D97 -0.48889 -0.00093 -0.00045 0.00003 -0.00041 -0.48930 D98 -0.39925 -0.00018 0.00115 0.00013 0.00127 -0.39798 D99 -2.27572 -0.00059 0.00081 -0.00003 0.00077 -2.27495 D100 1.33257 0.00037 0.00043 -0.00006 0.00038 1.33295 D101 -0.05762 -0.00004 0.00117 0.00016 0.00133 -0.05630 D102 -1.93410 -0.00045 0.00083 0.00000 0.00083 -1.93327 D103 1.67420 0.00051 0.00046 -0.00002 0.00043 1.67463 D104 1.62227 -0.00009 0.00186 0.00034 0.00219 1.62447 D105 -0.25420 -0.00049 0.00152 0.00018 0.00170 -0.25250 D106 -2.92909 0.00046 0.00115 0.00015 0.00130 -2.92779 D107 -1.24341 0.00037 0.00115 0.00014 0.00129 -1.24212 D108 -3.11988 -0.00003 0.00081 -0.00002 0.00079 -3.11909 D109 0.48841 0.00092 0.00044 -0.00004 0.00040 0.48881 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.002290 0.001800 NO RMS Displacement 0.000392 0.001200 YES Predicted change in Energy=-2.657811D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.953104 2.031355 -2.181102 2 1 0 2.597049 2.887429 -2.079840 3 6 0 0.901494 1.899975 -1.295185 4 1 0 0.600797 2.735104 -0.690067 5 1 0 0.131468 1.177489 -1.485609 6 6 0 2.390425 0.977110 -2.959082 7 1 0 3.224668 1.108506 -3.622991 8 1 0 1.703695 0.202651 -3.241584 9 6 0 2.312884 -0.375961 -0.524982 10 1 0 1.669056 -1.231957 -0.627694 11 6 0 1.874776 0.677608 0.253496 12 1 0 1.039771 0.545443 0.916299 13 1 0 2.561275 1.451654 0.537646 14 6 0 3.365085 -0.243707 -1.410008 15 1 0 3.666725 -1.078284 -2.015407 16 1 0 4.134407 0.479320 -1.218768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076002 0.000000 3 C 1.381302 2.113210 0.000000 4 H 2.132413 2.437149 1.074256 0.000000 5 H 2.128652 3.058774 1.072934 1.810890 0.000000 6 C 1.381280 2.113072 2.416019 3.382564 2.704470 7 H 2.132502 2.437168 3.382638 4.258234 3.760458 8 H 2.128611 3.058719 2.704238 3.760311 2.550619 9 C 2.944036 3.626024 2.786597 3.554887 2.845099 10 H 3.625323 4.465337 3.292976 4.108848 2.984229 11 C 2.786761 3.293850 2.199971 2.597426 2.512666 12 H 3.554716 4.109363 2.597025 2.750949 2.644553 13 H 2.845614 2.985626 2.512993 2.645372 3.173750 14 C 2.786429 3.292806 3.267697 4.127096 3.532959 15 H 3.554407 4.107948 4.127378 5.069356 4.226966 16 H 2.844817 2.983941 3.532114 4.225457 4.072121 6 7 8 9 10 6 C 0.000000 7 H 1.074244 0.000000 8 H 1.072936 1.810911 0.000000 9 C 2.785975 3.554244 2.843560 0.000000 10 H 3.291765 4.107249 2.981899 1.076007 0.000000 11 C 3.267453 4.127351 3.531351 1.381294 2.113115 12 H 4.126643 5.069118 4.224488 2.132391 2.437020 13 H 3.532914 4.227143 4.071613 2.128627 3.058731 14 C 2.199997 2.597208 2.512792 1.381264 2.113094 15 H 2.596943 2.749871 2.645334 2.132489 2.437221 16 H 2.513555 2.646467 3.174380 2.128566 3.058724 11 12 13 14 15 11 C 0.000000 12 H 1.074248 0.000000 13 H 1.072925 1.810958 0.000000 14 C 2.416007 3.382536 2.704388 0.000000 15 H 3.382626 4.258201 3.760410 1.074250 0.000000 16 H 2.704221 3.760273 2.550523 1.072939 1.810936 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 -1.440195 -0.000839 -0.304896 2 1 0 -1.802504 -0.001604 -1.318065 3 6 0 -1.071016 1.207647 0.253015 4 1 0 -1.358949 2.128323 -0.219718 5 1 0 -0.896581 1.275642 1.309489 6 6 0 -1.069584 -1.208372 0.254072 7 1 0 -1.356692 -2.129910 -0.217453 8 1 0 -0.894175 -1.274975 1.310475 9 6 0 1.439970 0.000432 0.305020 10 1 0 1.801321 0.000155 1.318538 11 6 0 1.069939 1.208535 -0.253134 12 1 0 1.356666 2.129489 0.219772 13 1 0 0.895821 1.276259 -1.309668 14 6 0 1.070910 -1.207471 -0.254137 15 1 0 1.358535 -2.128711 0.217669 16 1 0 0.896418 -1.274264 -1.310682 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5613825 3.6645997 2.3303821 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 227.7275233330 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) = -231.615185693 A.U. after 8 cycles Convg = 0.7922D-08 -V/T = 2.0022 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 0.000075014 0.000006916 0.000036405 2 1 -0.000033997 0.000026430 -0.000027390 3 6 0.004986876 -0.006276894 0.007944044 4 1 -0.000006241 -0.000001227 -0.000000868 5 1 0.000021938 0.000000722 -0.000001251 6 6 0.005008931 -0.006266137 0.007952657 7 1 -0.000000999 0.000011816 -0.000008378 8 1 0.000007811 0.000017376 0.000002701 9 6 -0.000072479 -0.000018392 -0.000038039 10 1 0.000038787 -0.000031663 0.000050375 11 6 -0.005001261 0.006276213 -0.007957682 12 1 0.000011284 0.000003695 0.000019885 13 1 -0.000005854 -0.000002484 -0.000010682 14 6 -0.005011718 0.006257013 -0.007953854 15 1 0.000004650 -0.000009608 0.000014208 16 1 -0.000022742 0.000006224 -0.000022131 ------------------------------------------------------------------- Cartesian Forces: Max 0.007957682 RMS 0.003260429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002332843 RMS 0.000482781 Search for a local minimum. Step number 13 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 DE= -4.30D-07 DEPred=-2.66D-07 R= 1.62D+00 Trust test= 1.62D+00 RLast= 9.28D-03 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00331 0.00741 0.01287 0.01737 0.01973 Eigenvalues --- 0.02542 0.02740 0.03425 0.03965 0.03986 Eigenvalues --- 0.04128 0.04285 0.04646 0.04792 0.05013 Eigenvalues --- 0.05411 0.05506 0.05930 0.06473 0.06510 Eigenvalues --- 0.06569 0.07599 0.09253 0.09439 0.09650 Eigenvalues --- 0.10204 0.25511 0.25983 0.26043 0.26353 Eigenvalues --- 0.27613 0.28038 0.29191 0.29508 0.32125 Eigenvalues --- 0.32434 0.33235 0.36261 0.36527 0.37375 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.68749366D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.12339 -1.82682 0.90143 -0.26952 0.07152 Iteration 1 RMS(Cart)= 0.00016176 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000041 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03335 0.00000 -0.00006 0.00005 -0.00001 2.03334 R2 2.61028 0.00064 0.00002 -0.00001 0.00002 2.61030 R3 2.61024 0.00064 0.00002 -0.00001 0.00001 2.61025 R4 5.56342 -0.00060 0.00010 0.00005 0.00015 5.56357 R5 5.26622 -0.00118 -0.00015 -0.00006 -0.00021 5.26601 R6 5.37743 -0.00051 -0.00019 -0.00034 -0.00053 5.37690 R7 5.26559 -0.00118 0.00009 -0.00002 0.00007 5.26566 R8 5.37592 -0.00052 0.00001 -0.00026 -0.00025 5.37567 R9 2.03005 0.00058 0.00001 -0.00001 0.00000 2.03005 R10 2.02755 0.00040 0.00002 -0.00004 -0.00001 2.02754 R11 5.26590 -0.00120 0.00009 -0.00001 0.00008 5.26599 R12 4.15734 -0.00233 0.00000 0.00000 0.00000 4.15734 R13 4.90767 -0.00137 0.00010 0.00009 0.00019 4.90786 R14 4.74887 -0.00119 0.00010 -0.00014 -0.00004 4.74883 R15 4.90842 -0.00138 -0.00020 -0.00001 -0.00021 4.90822 R16 5.37646 -0.00051 0.00012 -0.00021 -0.00009 5.37637 R17 4.74825 -0.00122 0.00012 -0.00007 0.00005 4.74831 R18 2.03003 0.00058 0.00002 -0.00001 0.00001 2.03004 R19 2.02756 0.00040 0.00003 -0.00003 -0.00001 2.02755 R20 5.26473 -0.00120 0.00019 0.00014 0.00033 5.26506 R21 4.15739 -0.00233 0.00000 0.00000 0.00000 4.15739 R22 4.90751 -0.00137 0.00009 0.00011 0.00020 4.90771 R23 4.74993 -0.00119 -0.00035 -0.00029 -0.00063 4.74930 R24 4.90801 -0.00138 0.00006 0.00004 0.00011 4.90812 R25 5.37355 -0.00051 0.00072 0.00012 0.00083 5.37438 R26 4.74849 -0.00122 0.00030 -0.00009 0.00022 4.74871 R27 2.03336 0.00000 -0.00003 0.00002 -0.00001 2.03334 R28 2.61027 0.00066 0.00007 -0.00006 0.00002 2.61028 R29 2.61021 0.00065 0.00006 -0.00003 0.00002 2.61023 R30 2.03003 0.00056 0.00000 0.00001 0.00001 2.03004 R31 2.02753 0.00042 0.00002 -0.00002 0.00000 2.02754 R32 2.03004 0.00056 0.00000 0.00000 0.00001 2.03004 R33 2.02756 0.00042 -0.00001 -0.00001 -0.00001 2.02755 A1 2.06114 0.00006 -0.00007 0.00004 -0.00003 2.06111 A2 2.06096 0.00006 0.00015 -0.00001 0.00014 2.06109 A3 2.12291 0.00018 0.00014 0.00006 0.00021 2.12311 A4 1.89768 0.00010 0.00002 0.00004 0.00006 1.89774 A5 1.51503 -0.00003 0.00001 0.00003 0.00004 1.51506 A6 1.89683 0.00010 0.00026 0.00010 0.00035 1.89719 A7 1.51411 -0.00003 0.00026 0.00009 0.00034 1.51445 A8 2.12902 -0.00023 -0.00002 0.00000 -0.00003 2.12899 A9 1.70181 -0.00010 0.00000 -0.00003 -0.00003 1.70179 A10 1.89115 -0.00008 0.00013 0.00001 0.00013 1.89128 A11 1.70136 -0.00009 0.00005 0.00003 0.00008 1.70143 A12 1.89122 -0.00008 0.00004 0.00001 0.00004 1.89126 A13 0.75225 0.00024 0.00003 0.00000 0.00002 0.75228 A14 0.75233 0.00024 0.00003 0.00000 0.00003 0.75236 A15 0.89676 0.00040 0.00003 -0.00001 0.00002 0.89677 A16 1.00155 0.00039 0.00009 -0.00001 0.00008 1.00163 A17 1.00152 0.00039 0.00005 0.00000 0.00005 1.00157 A18 0.92953 0.00029 0.00012 -0.00001 0.00011 0.92964 A19 2.09490 -0.00023 -0.00001 0.00004 0.00003 2.09493 A20 2.09048 -0.00004 0.00010 -0.00005 0.00005 2.09053 A21 2.15943 0.00045 -0.00009 -0.00003 -0.00012 2.15931 A22 2.00707 -0.00011 -0.00003 0.00004 0.00001 2.00708 A23 2.24084 0.00050 -0.00011 -0.00001 -0.00012 2.24072 A24 1.51147 0.00015 -0.00016 -0.00006 -0.00022 1.51124 A25 1.48342 0.00011 -0.00008 0.00006 -0.00002 1.48340 A26 1.40821 0.00022 0.00011 0.00005 0.00016 1.40838 A27 2.07525 0.00059 0.00006 0.00000 0.00006 2.07530 A28 0.81162 0.00039 0.00000 -0.00001 -0.00001 0.81162 A29 0.82054 0.00039 0.00001 -0.00001 0.00000 0.82054 A30 0.72382 0.00037 -0.00004 0.00001 -0.00003 0.72379 A31 2.09510 -0.00023 -0.00007 0.00003 -0.00005 2.09505 A32 2.09044 -0.00004 0.00003 -0.00005 -0.00002 2.09042 A33 2.15917 0.00045 0.00002 -0.00002 0.00000 2.15917 A34 2.00712 -0.00011 -0.00006 0.00003 -0.00003 2.00710 A35 2.24080 0.00050 0.00001 0.00000 0.00001 2.24080 A36 1.51048 0.00015 0.00012 0.00004 0.00016 1.51064 A37 1.48399 0.00011 -0.00012 0.00001 -0.00011 1.48388 A38 1.40904 0.00022 0.00006 -0.00003 0.00004 1.40908 A39 2.07537 0.00059 0.00018 -0.00001 0.00017 2.07554 A40 0.81179 0.00039 -0.00003 -0.00002 -0.00005 0.81174 A41 0.82058 0.00039 0.00005 -0.00002 0.00003 0.82061 A42 0.72375 0.00037 0.00000 0.00002 0.00002 0.72377 A43 0.75233 0.00025 0.00002 -0.00001 0.00001 0.75233 A44 0.75250 0.00025 -0.00004 -0.00003 -0.00007 0.75243 A45 2.12196 0.00019 0.00043 0.00020 0.00063 2.12259 A46 0.89687 0.00039 -0.00002 -0.00002 -0.00004 0.89683 A47 1.00184 0.00039 -0.00005 -0.00004 -0.00010 1.00174 A48 1.89684 0.00010 0.00033 0.00013 0.00046 1.89730 A49 1.70170 -0.00009 -0.00001 -0.00002 -0.00003 1.70167 A50 1.00174 0.00039 0.00000 -0.00003 -0.00003 1.00171 A51 0.92988 0.00031 -0.00002 -0.00005 -0.00007 0.92981 A52 1.51413 -0.00003 0.00034 0.00013 0.00046 1.51460 A53 1.89173 -0.00007 -0.00005 -0.00007 -0.00012 1.89161 A54 1.89612 0.00010 0.00041 0.00022 0.00064 1.89676 A55 1.70196 -0.00009 -0.00010 -0.00004 -0.00015 1.70182 A56 1.51326 -0.00003 0.00045 0.00024 0.00069 1.51395 A57 1.89154 -0.00007 -0.00009 -0.00005 -0.00014 1.89140 A58 2.06099 0.00005 0.00011 0.00000 0.00011 2.06110 A59 2.06101 0.00005 -0.00002 0.00004 0.00002 2.06103 A60 2.12903 -0.00021 0.00000 -0.00001 -0.00001 2.12902 A61 0.81155 0.00038 0.00003 0.00001 0.00005 0.81160 A62 0.82056 0.00040 0.00004 -0.00001 0.00003 0.82059 A63 2.24035 0.00051 0.00009 0.00006 0.00015 2.24050 A64 0.72377 0.00036 0.00001 0.00001 0.00001 0.72378 A65 2.15918 0.00044 0.00005 0.00001 0.00007 2.15925 A66 1.51111 0.00016 -0.00002 -0.00001 -0.00003 1.51107 A67 1.40865 0.00024 0.00006 -0.00001 0.00006 1.40871 A68 1.48291 0.00011 0.00011 0.00012 0.00023 1.48314 A69 2.07568 0.00060 0.00005 -0.00006 -0.00002 2.07566 A70 2.09488 -0.00022 0.00002 0.00001 0.00004 2.09492 A71 2.09046 -0.00010 0.00003 -0.00004 -0.00001 2.09045 A72 2.00722 -0.00008 -0.00012 0.00003 -0.00009 2.00713 A73 0.81168 0.00038 -0.00002 0.00000 -0.00002 0.81166 A74 0.82060 0.00040 -0.00001 -0.00001 -0.00003 0.82057 A75 2.24037 0.00051 0.00004 0.00006 0.00010 2.24047 A76 0.72379 0.00036 -0.00003 0.00000 -0.00003 0.72376 A77 2.15869 0.00044 0.00007 0.00007 0.00014 2.15883 A78 1.51024 0.00016 0.00014 0.00007 0.00021 1.51045 A79 1.40989 0.00024 -0.00030 -0.00015 -0.00045 1.40944 A80 1.48356 0.00011 -0.00004 0.00006 0.00003 1.48359 A81 2.07635 0.00060 -0.00025 -0.00016 -0.00040 2.07595 A82 2.09509 -0.00022 -0.00005 0.00001 -0.00003 2.09506 A83 2.09038 -0.00009 0.00014 -0.00004 0.00010 2.09048 A84 2.00716 -0.00008 -0.00006 0.00003 -0.00003 2.00712 D1 0.25181 0.00051 -0.00030 -0.00005 -0.00035 0.25146 D2 2.92663 -0.00045 -0.00016 0.00003 -0.00014 2.92650 D3 -1.62737 0.00013 0.00001 0.00003 0.00004 -1.62733 D4 3.11876 0.00004 -0.00005 0.00005 0.00001 3.11877 D5 -0.48961 -0.00092 0.00009 0.00013 0.00022 -0.48938 D6 1.23957 -0.00034 0.00027 0.00013 0.00040 1.23997 D7 2.27438 0.00060 -0.00002 0.00007 0.00005 2.27442 D8 -1.33399 -0.00037 0.00012 0.00014 0.00026 -1.33373 D9 0.39519 0.00021 0.00029 0.00015 0.00044 0.39563 D10 1.93228 0.00045 0.00005 0.00008 0.00013 1.93241 D11 -1.67608 -0.00051 0.00019 0.00015 0.00034 -1.67574 D12 0.05309 0.00007 0.00037 0.00016 0.00052 0.05361 D13 -0.25226 -0.00051 0.00019 0.00010 0.00029 -0.25197 D14 -2.92761 0.00046 0.00045 0.00008 0.00053 -2.92708 D15 1.62546 -0.00012 0.00032 0.00017 0.00049 1.62595 D16 -3.11923 -0.00004 -0.00003 -0.00001 -0.00004 -3.11927 D17 0.48860 0.00093 0.00022 -0.00003 0.00020 0.48880 D18 -1.24151 0.00035 0.00009 0.00006 0.00016 -1.24136 D19 -2.27547 -0.00060 0.00007 0.00004 0.00011 -2.27535 D20 1.33237 0.00037 0.00033 0.00002 0.00035 1.33272 D21 -0.39775 -0.00021 0.00020 0.00011 0.00031 -0.39744 D22 -1.93380 -0.00045 0.00010 0.00007 0.00017 -1.93362 D23 1.67404 0.00052 0.00036 0.00005 0.00041 1.67445 D24 -0.05608 -0.00006 0.00023 0.00014 0.00037 -0.05571 D25 2.42615 -0.00004 -0.00015 0.00005 -0.00010 2.42605 D26 -2.42579 0.00003 -0.00016 -0.00001 -0.00017 -2.42596 D27 -3.14046 0.00000 -0.00024 -0.00010 -0.00035 -3.14080 D28 1.70960 -0.00006 0.00010 0.00013 0.00023 1.70984 D29 3.14084 0.00001 0.00009 0.00007 0.00017 3.14101 D30 2.42618 -0.00002 0.00001 -0.00002 -0.00001 2.42617 D31 3.14046 -0.00001 0.00026 0.00012 0.00038 3.14084 D32 -1.71149 0.00006 0.00025 0.00006 0.00031 -1.71117 D33 -2.42615 0.00002 0.00017 -0.00003 0.00014 -2.42602 D34 1.45192 -0.00015 -0.00014 0.00004 -0.00010 1.45181 D35 2.46689 -0.00002 -0.00017 0.00005 -0.00012 2.46677 D36 1.99511 -0.00002 -0.00041 -0.00015 -0.00056 1.99455 D37 -2.68304 -0.00009 0.00006 0.00006 0.00011 -2.68293 D38 -1.66807 0.00004 0.00003 0.00007 0.00009 -1.66798 D39 -2.13985 0.00004 -0.00021 -0.00013 -0.00034 -2.14019 D40 -3.09774 0.00000 0.00018 0.00013 0.00031 -3.09742 D41 -2.08276 0.00012 0.00015 0.00014 0.00029 -2.08247 D42 -2.55454 0.00013 -0.00009 -0.00006 -0.00014 -2.55469 D43 2.73059 -0.00005 0.00023 0.00012 0.00034 2.73093 D44 -2.53762 0.00007 0.00019 0.00013 0.00032 -2.53730 D45 -3.00940 0.00008 -0.00004 -0.00007 -0.00011 -3.00951 D46 -1.45232 0.00014 0.00003 0.00006 0.00009 -1.45223 D47 -2.46725 0.00002 0.00006 0.00005 0.00011 -2.46714 D48 -1.99290 0.00001 -0.00025 0.00002 -0.00023 -1.99314 D49 2.68252 0.00009 0.00001 0.00000 0.00000 2.68252 D50 1.66759 -0.00003 0.00004 -0.00001 0.00002 1.66761 D51 2.14194 -0.00005 -0.00027 -0.00005 -0.00032 2.14162 D52 3.09560 0.00001 0.00019 0.00008 0.00027 3.09587 D53 2.08067 -0.00012 0.00022 0.00008 0.00029 2.08096 D54 2.55502 -0.00013 -0.00009 0.00004 -0.00005 2.55497 D55 -2.73283 0.00005 0.00019 0.00010 0.00029 -2.73254 D56 2.53543 -0.00007 0.00021 0.00010 0.00031 2.53574 D57 3.00977 -0.00008 -0.00009 0.00006 -0.00003 3.00974 D58 -2.55461 0.00013 0.00001 -0.00008 -0.00007 -2.55468 D59 -3.00951 0.00009 0.00003 -0.00008 -0.00005 -3.00956 D60 1.99531 -0.00001 -0.00027 -0.00027 -0.00054 1.99477 D61 -2.13974 0.00003 -0.00018 -0.00018 -0.00036 -2.14010 D62 -3.09772 0.00000 0.00021 0.00011 0.00032 -3.09740 D63 2.73056 -0.00005 0.00023 0.00012 0.00034 2.73091 D64 1.45220 -0.00014 -0.00007 -0.00008 -0.00015 1.45205 D65 -2.68285 -0.00010 0.00002 0.00001 0.00003 -2.68282 D66 -2.08270 0.00013 0.00014 0.00014 0.00028 -2.08242 D67 -2.53760 0.00009 0.00016 0.00014 0.00030 -2.53730 D68 2.46722 -0.00001 -0.00014 -0.00005 -0.00019 2.46703 D69 -1.66783 0.00003 -0.00004 0.00003 -0.00001 -1.66784 D70 2.01730 0.00013 0.00010 0.00014 0.00024 2.01753 D71 0.94779 -0.00038 -0.00010 -0.00012 -0.00022 0.94757 D72 2.55521 -0.00013 -0.00009 0.00002 -0.00006 2.55515 D73 3.00995 -0.00009 -0.00010 0.00004 -0.00006 3.00989 D74 -1.99323 0.00001 0.00003 0.00002 0.00005 -1.99319 D75 2.14197 -0.00004 -0.00020 -0.00004 -0.00024 2.14172 D76 3.09563 0.00001 0.00023 0.00009 0.00032 3.09595 D77 -2.73282 0.00005 0.00022 0.00011 0.00032 -2.73250 D78 -1.45281 0.00015 0.00034 0.00009 0.00043 -1.45239 D79 2.68239 0.00010 0.00011 0.00002 0.00014 2.68252 D80 2.08082 -0.00012 0.00024 0.00005 0.00028 2.08110 D81 2.53555 -0.00008 0.00023 0.00006 0.00029 2.53584 D82 -2.46763 0.00001 0.00035 0.00004 0.00039 -2.46724 D83 1.66757 -0.00003 0.00012 -0.00002 0.00010 1.66767 D84 -2.01908 -0.00013 0.00025 0.00004 0.00030 -2.01878 D85 -0.94633 0.00038 -0.00012 -0.00003 -0.00015 -0.94648 D86 0.39546 0.00019 0.00018 0.00013 0.00031 0.39577 D87 2.27391 0.00059 0.00021 0.00013 0.00035 2.27425 D88 -1.33414 -0.00037 0.00003 0.00016 0.00019 -1.33396 D89 0.05332 0.00005 0.00023 0.00015 0.00038 0.05370 D90 1.93177 0.00045 0.00026 0.00016 0.00042 1.93219 D91 -1.67628 -0.00051 0.00008 0.00018 0.00026 -1.67602 D92 -1.62629 0.00011 -0.00030 -0.00011 -0.00041 -1.62670 D93 0.25216 0.00051 -0.00026 -0.00010 -0.00037 0.25179 D94 2.92729 -0.00046 -0.00045 -0.00008 -0.00053 2.92677 D95 1.24030 -0.00036 0.00003 0.00004 0.00007 1.24037 D96 3.11875 0.00004 0.00007 0.00004 0.00011 3.11886 D97 -0.48930 -0.00093 -0.00012 0.00007 -0.00005 -0.48936 D98 -0.39798 -0.00019 0.00029 0.00013 0.00042 -0.39755 D99 -2.27495 -0.00059 0.00008 -0.00004 0.00004 -2.27491 D100 1.33295 0.00037 0.00003 -0.00006 -0.00003 1.33292 D101 -0.05630 -0.00005 0.00031 0.00016 0.00047 -0.05583 D102 -1.93327 -0.00045 0.00010 -0.00002 0.00008 -1.93319 D103 1.67463 0.00051 0.00004 -0.00003 0.00001 1.67464 D104 1.62447 -0.00010 0.00068 0.00028 0.00096 1.62543 D105 -0.25250 -0.00051 0.00047 0.00011 0.00058 -0.25192 D106 -2.92779 0.00046 0.00041 0.00010 0.00051 -2.92728 D107 -1.24212 0.00037 0.00033 0.00014 0.00047 -1.24164 D108 -3.11909 -0.00004 0.00012 -0.00003 0.00009 -3.11900 D109 0.48881 0.00093 0.00006 -0.00004 0.00002 0.48883 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001138 0.001800 YES RMS Displacement 0.000162 0.001200 YES Predicted change in Energy=-3.421551D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3813 -DE/DX = 0.0006 ! ! R3 R(1,6) 1.3813 -DE/DX = 0.0006 ! ! R4 R(1,9) 2.944 -DE/DX = -0.0006 ! ! R5 R(1,11) 2.7868 -DE/DX = -0.0012 ! ! R6 R(1,13) 2.8456 -DE/DX = -0.0005 ! ! R7 R(1,14) 2.7864 -DE/DX = -0.0012 ! ! R8 R(1,16) 2.8448 -DE/DX = -0.0005 ! ! R9 R(3,4) 1.0743 -DE/DX = 0.0006 ! ! R10 R(3,5) 1.0729 -DE/DX = 0.0004 ! ! R11 R(3,9) 2.7866 -DE/DX = -0.0012 ! ! R12 R(3,11) 2.2 -DE/DX = -0.0023 ! ! R13 R(3,12) 2.597 -DE/DX = -0.0014 ! ! R14 R(3,13) 2.513 -DE/DX = -0.0012 ! ! R15 R(4,11) 2.5974 -DE/DX = -0.0014 ! ! R16 R(5,9) 2.8451 -DE/DX = -0.0005 ! ! R17 R(5,11) 2.5127 -DE/DX = -0.0012 ! ! R18 R(6,7) 1.0742 -DE/DX = 0.0006 ! ! R19 R(6,8) 1.0729 -DE/DX = 0.0004 ! ! R20 R(6,9) 2.786 -DE/DX = -0.0012 ! ! R21 R(6,14) 2.2 -DE/DX = -0.0023 ! ! R22 R(6,15) 2.5969 -DE/DX = -0.0014 ! ! R23 R(6,16) 2.5136 -DE/DX = -0.0012 ! ! R24 R(7,14) 2.5972 -DE/DX = -0.0014 ! ! R25 R(8,9) 2.8436 -DE/DX = -0.0005 ! ! R26 R(8,14) 2.5128 -DE/DX = -0.0012 ! ! R27 R(9,10) 1.076 -DE/DX = 0.0 ! ! R28 R(9,11) 1.3813 -DE/DX = 0.0007 ! ! R29 R(9,14) 1.3813 -DE/DX = 0.0007 ! ! R30 R(11,12) 1.0742 -DE/DX = 0.0006 ! ! R31 R(11,13) 1.0729 -DE/DX = 0.0004 ! ! R32 R(14,15) 1.0742 -DE/DX = 0.0006 ! ! R33 R(14,16) 1.0729 -DE/DX = 0.0004 ! ! A1 A(2,1,3) 118.0949 -DE/DX = 0.0001 ! ! A2 A(2,1,6) 118.084 -DE/DX = 0.0001 ! ! A3 A(2,1,9) 121.6336 -DE/DX = 0.0002 ! ! A4 A(2,1,11) 108.729 -DE/DX = 0.0001 ! ! A5 A(2,1,13) 86.8047 -DE/DX = 0.0 ! ! A6 A(2,1,14) 108.6806 -DE/DX = 0.0001 ! ! A7 A(2,1,16) 86.752 -DE/DX = 0.0 ! ! A8 A(3,1,6) 121.9838 -DE/DX = -0.0002 ! ! A9 A(3,1,14) 97.5067 -DE/DX = -0.0001 ! ! A10 A(3,1,16) 108.3549 -DE/DX = -0.0001 ! ! A11 A(6,1,11) 97.4806 -DE/DX = -0.0001 ! ! A12 A(6,1,13) 108.359 -DE/DX = -0.0001 ! ! A13 A(9,1,13) 43.1009 -DE/DX = 0.0002 ! ! A14 A(9,1,16) 43.1052 -DE/DX = 0.0002 ! ! A15 A(11,1,14) 51.3804 -DE/DX = 0.0004 ! ! A16 A(11,1,16) 57.3844 -DE/DX = 0.0004 ! ! A17 A(13,1,14) 57.3826 -DE/DX = 0.0004 ! ! A18 A(13,1,16) 53.2581 -DE/DX = 0.0003 ! ! A19 A(1,3,4) 120.0288 -DE/DX = -0.0002 ! ! A20 A(1,3,5) 119.7755 -DE/DX = 0.0 ! ! A21 A(1,3,12) 123.726 -DE/DX = 0.0005 ! ! A22 A(4,3,5) 114.9968 -DE/DX = -0.0001 ! ! A23 A(4,3,9) 128.3907 -DE/DX = 0.0005 ! ! A24 A(4,3,12) 86.6007 -DE/DX = 0.0001 ! ! A25 A(4,3,13) 84.9936 -DE/DX = 0.0001 ! ! A26 A(5,3,12) 80.6847 -DE/DX = 0.0002 ! ! A27 A(5,3,13) 118.9029 -DE/DX = 0.0006 ! ! A28 A(9,3,12) 46.5027 -DE/DX = 0.0004 ! ! A29 A(9,3,13) 47.0137 -DE/DX = 0.0004 ! ! A30 A(12,3,13) 41.4717 -DE/DX = 0.0004 ! ! A31 A(1,6,7) 120.0401 -DE/DX = -0.0002 ! ! A32 A(1,6,8) 119.7734 -DE/DX = 0.0 ! ! A33 A(1,6,15) 123.7115 -DE/DX = 0.0005 ! ! A34 A(7,6,8) 114.9998 -DE/DX = -0.0001 ! ! A35 A(7,6,9) 128.3881 -DE/DX = 0.0005 ! ! A36 A(7,6,15) 86.5442 -DE/DX = 0.0002 ! ! A37 A(7,6,16) 85.0266 -DE/DX = 0.0001 ! ! A38 A(8,6,15) 80.7319 -DE/DX = 0.0002 ! ! A39 A(8,6,16) 118.91 -DE/DX = 0.0006 ! ! A40 A(9,6,15) 46.5123 -DE/DX = 0.0004 ! ! A41 A(9,6,16) 47.0159 -DE/DX = 0.0004 ! ! A42 A(15,6,16) 41.4677 -DE/DX = 0.0004 ! ! A43 A(1,9,5) 43.105 -DE/DX = 0.0003 ! ! A44 A(1,9,8) 43.1149 -DE/DX = 0.0003 ! ! A45 A(1,9,10) 121.5793 -DE/DX = 0.0002 ! ! A46 A(3,9,6) 51.3868 -DE/DX = 0.0004 ! ! A47 A(3,9,8) 57.401 -DE/DX = 0.0004 ! ! A48 A(3,9,10) 108.6811 -DE/DX = 0.0001 ! ! A49 A(3,9,14) 97.5003 -DE/DX = -0.0001 ! ! A50 A(5,9,6) 57.3953 -DE/DX = 0.0004 ! ! A51 A(5,9,8) 53.2782 -DE/DX = 0.0003 ! ! A52 A(5,9,10) 86.7533 -DE/DX = 0.0 ! ! A53 A(5,9,14) 108.3879 -DE/DX = -0.0001 ! ! A54 A(6,9,10) 108.6399 -DE/DX = 0.0001 ! ! A55 A(6,9,11) 97.5152 -DE/DX = -0.0001 ! ! A56 A(8,9,10) 86.7033 -DE/DX = 0.0 ! ! A57 A(8,9,11) 108.3771 -DE/DX = -0.0001 ! ! A58 A(10,9,11) 118.0863 -DE/DX = 0.0 ! ! A59 A(10,9,14) 118.0869 -DE/DX = 0.0 ! ! A60 A(11,9,14) 121.9845 -DE/DX = -0.0002 ! ! A61 A(1,11,4) 46.4984 -DE/DX = 0.0004 ! ! A62 A(1,11,5) 47.0146 -DE/DX = 0.0004 ! ! A63 A(1,11,12) 128.3626 -DE/DX = 0.0005 ! ! A64 A(4,11,5) 41.4687 -DE/DX = 0.0004 ! ! A65 A(4,11,9) 123.7122 -DE/DX = 0.0004 ! ! A66 A(4,11,12) 86.58 -DE/DX = 0.0002 ! ! A67 A(4,11,13) 80.7097 -DE/DX = 0.0002 ! ! A68 A(5,11,12) 84.9645 -DE/DX = 0.0001 ! ! A69 A(5,11,13) 118.9275 -DE/DX = 0.0006 ! ! A70 A(9,11,12) 120.028 -DE/DX = -0.0002 ! ! A71 A(9,11,13) 119.7745 -DE/DX = -0.0001 ! ! A72 A(12,11,13) 115.005 -DE/DX = -0.0001 ! ! A73 A(1,14,7) 46.5057 -DE/DX = 0.0004 ! ! A74 A(1,14,8) 47.0167 -DE/DX = 0.0004 ! ! A75 A(1,14,15) 128.3636 -DE/DX = 0.0005 ! ! A76 A(7,14,8) 41.4703 -DE/DX = 0.0004 ! ! A77 A(7,14,9) 123.6841 -DE/DX = 0.0004 ! ! A78 A(7,14,15) 86.5303 -DE/DX = 0.0002 ! ! A79 A(7,14,16) 80.7809 -DE/DX = 0.0002 ! ! A80 A(8,14,15) 85.002 -DE/DX = 0.0001 ! ! A81 A(8,14,16) 118.966 -DE/DX = 0.0006 ! ! A82 A(9,14,15) 120.0398 -DE/DX = -0.0002 ! ! A83 A(9,14,16) 119.7702 -DE/DX = -0.0001 ! ! A84 A(15,14,16) 115.0015 -DE/DX = -0.0001 ! ! D1 D(2,1,3,4) 14.4279 -DE/DX = 0.0005 ! ! D2 D(2,1,3,5) 167.6838 -DE/DX = -0.0005 ! ! D3 D(2,1,3,12) -93.2416 -DE/DX = 0.0001 ! ! D4 D(6,1,3,4) 178.6917 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) -28.0524 -DE/DX = -0.0009 ! ! D6 D(6,1,3,12) 71.0222 -DE/DX = -0.0003 ! ! D7 D(14,1,3,4) 130.3123 -DE/DX = 0.0006 ! ! D8 D(14,1,3,5) -76.4318 -DE/DX = -0.0004 ! ! D9 D(14,1,3,12) 22.6428 -DE/DX = 0.0002 ! ! D10 D(16,1,3,4) 110.7115 -DE/DX = 0.0004 ! ! D11 D(16,1,3,5) -96.0326 -DE/DX = -0.0005 ! ! D12 D(16,1,3,12) 3.042 -DE/DX = 0.0001 ! ! D13 D(2,1,6,7) -14.4535 -DE/DX = -0.0005 ! ! D14 D(2,1,6,8) -167.7398 -DE/DX = 0.0005 ! ! D15 D(2,1,6,15) 93.1319 -DE/DX = -0.0001 ! ! D16 D(3,1,6,7) -178.7189 -DE/DX = 0.0 ! ! D17 D(3,1,6,8) 27.9948 -DE/DX = 0.0009 ! ! D18 D(3,1,6,15) -71.1335 -DE/DX = 0.0003 ! ! D19 D(11,1,6,7) -130.3746 -DE/DX = -0.0006 ! ! D20 D(11,1,6,8) 76.3392 -DE/DX = 0.0004 ! ! D21 D(11,1,6,15) -22.7891 -DE/DX = -0.0002 ! ! D22 D(13,1,6,7) -110.7984 -DE/DX = -0.0004 ! ! D23 D(13,1,6,8) 95.9153 -DE/DX = 0.0005 ! ! D24 D(13,1,6,15) -3.2129 -DE/DX = -0.0001 ! ! D25 D(2,1,9,5) 139.0084 -DE/DX = 0.0 ! ! D26 D(2,1,9,8) -138.9877 -DE/DX = 0.0 ! ! D27 D(2,1,9,10) -179.9349 -DE/DX = 0.0 ! ! D28 D(13,1,9,5) 97.9531 -DE/DX = -0.0001 ! ! D29 D(13,1,9,8) 179.957 -DE/DX = 0.0 ! ! D30 D(13,1,9,10) 139.0097 -DE/DX = 0.0 ! ! D31 D(16,1,9,5) 179.9351 -DE/DX = 0.0 ! ! D32 D(16,1,9,8) -98.0609 -DE/DX = 0.0001 ! ! D33 D(16,1,9,10) -139.0082 -DE/DX = 0.0 ! ! D34 D(2,1,11,4) 83.1887 -DE/DX = -0.0001 ! ! D35 D(2,1,11,5) 141.3425 -DE/DX = 0.0 ! ! D36 D(2,1,11,12) 114.3113 -DE/DX = 0.0 ! ! D37 D(6,1,11,4) -153.7269 -DE/DX = -0.0001 ! ! D38 D(6,1,11,5) -95.5731 -DE/DX = 0.0 ! ! D39 D(6,1,11,12) -122.6042 -DE/DX = 0.0 ! ! D40 D(14,1,11,4) -177.4872 -DE/DX = 0.0 ! ! D41 D(14,1,11,5) -119.3334 -DE/DX = 0.0001 ! ! D42 D(14,1,11,12) -146.3645 -DE/DX = 0.0001 ! ! D43 D(16,1,11,4) 156.4513 -DE/DX = -0.0001 ! ! D44 D(16,1,11,5) -145.3949 -DE/DX = 0.0001 ! ! D45 D(16,1,11,12) -172.426 -DE/DX = 0.0001 ! ! D46 D(2,1,14,7) -83.2117 -DE/DX = 0.0001 ! ! D47 D(2,1,14,8) -141.363 -DE/DX = 0.0 ! ! D48 D(2,1,14,15) -114.1849 -DE/DX = 0.0 ! ! D49 D(3,1,14,7) 153.6972 -DE/DX = 0.0001 ! ! D50 D(3,1,14,8) 95.5459 -DE/DX = 0.0 ! ! D51 D(3,1,14,15) 122.724 -DE/DX = 0.0 ! ! D52 D(11,1,14,7) 177.3649 -DE/DX = 0.0 ! ! D53 D(11,1,14,8) 119.2136 -DE/DX = -0.0001 ! ! D54 D(11,1,14,15) 146.3918 -DE/DX = -0.0001 ! ! D55 D(13,1,14,7) -156.5795 -DE/DX = 0.0001 ! ! D56 D(13,1,14,8) 145.2692 -DE/DX = -0.0001 ! ! D57 D(13,1,14,15) 172.4473 -DE/DX = -0.0001 ! ! D58 D(4,3,9,6) -146.3685 -DE/DX = 0.0001 ! ! D59 D(4,3,9,8) -172.4323 -DE/DX = 0.0001 ! ! D60 D(4,3,9,10) 114.3227 -DE/DX = 0.0 ! ! D61 D(4,3,9,14) -122.5981 -DE/DX = 0.0 ! ! D62 D(12,3,9,6) -177.4865 -DE/DX = 0.0 ! ! D63 D(12,3,9,8) 156.4496 -DE/DX = 0.0 ! ! D64 D(12,3,9,10) 83.2047 -DE/DX = -0.0001 ! ! D65 D(12,3,9,14) -153.7161 -DE/DX = -0.0001 ! ! D66 D(13,3,9,6) -119.33 -DE/DX = 0.0001 ! ! D67 D(13,3,9,8) -145.3939 -DE/DX = 0.0001 ! ! D68 D(13,3,9,10) 141.3611 -DE/DX = 0.0 ! ! D69 D(13,3,9,14) -95.5597 -DE/DX = 0.0 ! ! D70 D(11,3,13,1) 115.5825 -DE/DX = 0.0001 ! ! D71 D(3,5,9,11) 54.3043 -DE/DX = -0.0004 ! ! D72 D(7,6,9,3) 146.4028 -DE/DX = -0.0001 ! ! D73 D(7,6,9,5) 172.4572 -DE/DX = -0.0001 ! ! D74 D(7,6,9,10) -114.2039 -DE/DX = 0.0 ! ! D75 D(7,6,9,11) 122.7257 -DE/DX = 0.0 ! ! D76 D(15,6,9,3) 177.3666 -DE/DX = 0.0 ! ! D77 D(15,6,9,5) -156.579 -DE/DX = 0.0001 ! ! D78 D(15,6,9,10) -83.2402 -DE/DX = 0.0001 ! ! D79 D(15,6,9,11) 153.6895 -DE/DX = 0.0001 ! ! D80 D(16,6,9,3) 119.222 -DE/DX = -0.0001 ! ! D81 D(16,6,9,5) 145.2764 -DE/DX = -0.0001 ! ! D82 D(16,6,9,10) -141.3847 -DE/DX = 0.0 ! ! D83 D(16,6,9,11) 95.545 -DE/DX = 0.0 ! ! D84 D(14,6,16,1) -115.6849 -DE/DX = -0.0001 ! ! D85 D(6,8,9,14) -54.2206 -DE/DX = 0.0004 ! ! D86 D(6,9,11,4) 22.6581 -DE/DX = 0.0002 ! ! D87 D(6,9,11,12) 130.2854 -DE/DX = 0.0006 ! ! D88 D(6,9,11,13) -76.4408 -DE/DX = -0.0004 ! ! D89 D(8,9,11,4) 3.055 -DE/DX = 0.0001 ! ! D90 D(8,9,11,12) 110.6824 -DE/DX = 0.0005 ! ! D91 D(8,9,11,13) -96.0439 -DE/DX = -0.0005 ! ! D92 D(10,9,11,4) -93.1795 -DE/DX = 0.0001 ! ! D93 D(10,9,11,12) 14.4478 -DE/DX = 0.0005 ! ! D94 D(10,9,11,13) 167.7216 -DE/DX = -0.0005 ! ! D95 D(14,9,11,4) 71.0638 -DE/DX = -0.0004 ! ! D96 D(14,9,11,12) 178.6911 -DE/DX = 0.0 ! ! D97 D(14,9,11,13) -28.0351 -DE/DX = -0.0009 ! ! D98 D(3,9,14,7) -22.8023 -DE/DX = -0.0002 ! ! D99 D(3,9,14,15) -130.3448 -DE/DX = -0.0006 ! ! D100 D(3,9,14,16) 76.3725 -DE/DX = 0.0004 ! ! D101 D(5,9,14,7) -3.2257 -DE/DX = 0.0 ! ! D102 D(5,9,14,15) -110.7682 -DE/DX = -0.0005 ! ! D103 D(5,9,14,16) 95.9491 -DE/DX = 0.0005 ! ! D104 D(10,9,14,7) 93.0752 -DE/DX = -0.0001 ! ! D105 D(10,9,14,15) -14.4673 -DE/DX = -0.0005 ! ! D106 D(10,9,14,16) -167.75 -DE/DX = 0.0005 ! ! D107 D(11,9,14,7) -71.168 -DE/DX = 0.0004 ! ! D108 D(11,9,14,15) -178.7105 -DE/DX = 0.0 ! ! D109 D(11,9,14,16) 28.0069 -DE/DX = 0.0009 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.953104 2.031355 -2.181102 2 1 0 2.597049 2.887429 -2.079840 3 6 0 0.901494 1.899975 -1.295185 4 1 0 0.600797 2.735104 -0.690067 5 1 0 0.131468 1.177489 -1.485609 6 6 0 2.390425 0.977110 -2.959082 7 1 0 3.224668 1.108506 -3.622991 8 1 0 1.703695 0.202651 -3.241584 9 6 0 2.312884 -0.375961 -0.524982 10 1 0 1.669056 -1.231957 -0.627694 11 6 0 1.874776 0.677608 0.253496 12 1 0 1.039771 0.545443 0.916299 13 1 0 2.561275 1.451654 0.537646 14 6 0 3.365085 -0.243707 -1.410008 15 1 0 3.666725 -1.078284 -2.015407 16 1 0 4.134407 0.479320 -1.218768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076002 0.000000 3 C 1.381302 2.113210 0.000000 4 H 2.132413 2.437149 1.074256 0.000000 5 H 2.128652 3.058774 1.072934 1.810890 0.000000 6 C 1.381280 2.113072 2.416019 3.382564 2.704470 7 H 2.132502 2.437168 3.382638 4.258234 3.760458 8 H 2.128611 3.058719 2.704238 3.760311 2.550619 9 C 2.944036 3.626024 2.786597 3.554887 2.845099 10 H 3.625323 4.465337 3.292976 4.108848 2.984229 11 C 2.786761 3.293850 2.199971 2.597426 2.512666 12 H 3.554716 4.109363 2.597025 2.750949 2.644553 13 H 2.845614 2.985626 2.512993 2.645372 3.173750 14 C 2.786429 3.292806 3.267697 4.127096 3.532959 15 H 3.554407 4.107948 4.127378 5.069356 4.226966 16 H 2.844817 2.983941 3.532114 4.225457 4.072121 6 7 8 9 10 6 C 0.000000 7 H 1.074244 0.000000 8 H 1.072936 1.810911 0.000000 9 C 2.785975 3.554244 2.843560 0.000000 10 H 3.291765 4.107249 2.981899 1.076007 0.000000 11 C 3.267453 4.127351 3.531351 1.381294 2.113115 12 H 4.126643 5.069118 4.224488 2.132391 2.437020 13 H 3.532914 4.227143 4.071613 2.128627 3.058731 14 C 2.199997 2.597208 2.512792 1.381264 2.113094 15 H 2.596943 2.749871 2.645334 2.132489 2.437221 16 H 2.513555 2.646467 3.174380 2.128566 3.058724 11 12 13 14 15 11 C 0.000000 12 H 1.074248 0.000000 13 H 1.072925 1.810958 0.000000 14 C 2.416007 3.382536 2.704388 0.000000 15 H 3.382626 4.258201 3.760410 1.074250 0.000000 16 H 2.704221 3.760273 2.550523 1.072939 1.810936 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 -1.440195 -0.000839 -0.304896 2 1 0 -1.802504 -0.001604 -1.318065 3 6 0 -1.071016 1.207647 0.253015 4 1 0 -1.358949 2.128323 -0.219718 5 1 0 -0.896581 1.275642 1.309489 6 6 0 -1.069584 -1.208372 0.254072 7 1 0 -1.356692 -2.129910 -0.217453 8 1 0 -0.894175 -1.274975 1.310475 9 6 0 1.439970 0.000432 0.305020 10 1 0 1.801321 0.000155 1.318538 11 6 0 1.069939 1.208535 -0.253134 12 1 0 1.356666 2.129489 0.219772 13 1 0 0.895821 1.276259 -1.309668 14 6 0 1.070910 -1.207471 -0.254137 15 1 0 1.358535 -2.128711 0.217669 16 1 0 0.896418 -1.274264 -1.310682 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5613825 3.6645997 2.3303821 ********************************************************************** 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 -- -11.17054 -11.16988 -11.16963 -11.16938 -11.15288 Alpha occ. eigenvalues -- -11.15286 -1.08959 -1.03946 -0.94009 -0.87946 Alpha occ. eigenvalues -- -0.75811 -0.74722 -0.65311 -0.63692 -0.60337 Alpha occ. eigenvalues -- -0.57887 -0.52963 -0.51247 -0.50415 -0.49621 Alpha occ. eigenvalues -- -0.47975 -0.30273 -0.30059 Alpha virt. eigenvalues -- 0.15806 0.16898 0.28179 0.28797 0.31312 Alpha virt. eigenvalues -- 0.31960 0.32720 0.32988 0.37698 0.38174 Alpha virt. eigenvalues -- 0.38741 0.38744 0.41755 0.53953 0.53995 Alpha virt. eigenvalues -- 0.58241 0.58633 0.87533 0.88076 0.88576 Alpha virt. eigenvalues -- 0.93211 0.98200 0.99646 1.06225 1.07158 Alpha virt. eigenvalues -- 1.07229 1.08352 1.11644 1.13220 1.18323 Alpha virt. eigenvalues -- 1.24309 1.30018 1.30319 1.31635 1.33878 Alpha virt. eigenvalues -- 1.34737 1.38108 1.40399 1.41091 1.43296 Alpha virt. eigenvalues -- 1.46207 1.51032 1.60774 1.64801 1.65664 Alpha virt. eigenvalues -- 1.75766 1.86351 1.97295 2.23363 2.26210 Alpha virt. eigenvalues -- 2.66231 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.272635 0.405898 0.441323 -0.046119 -0.051650 0.441341 2 H 0.405898 0.464298 -0.040915 -0.002143 0.002196 -0.040941 3 C 0.441323 -0.040915 5.304133 0.389715 0.397091 -0.105985 4 H -0.046119 -0.002143 0.389715 0.470962 -0.023627 0.003066 5 H -0.051650 0.002196 0.397091 -0.023627 0.469748 0.000585 6 C 0.441341 -0.040941 -0.105985 0.003066 0.000585 5.304209 7 H -0.046097 -0.002139 0.003064 -0.000058 -0.000016 0.389711 8 H -0.051659 0.002197 0.000590 -0.000016 0.001812 0.397087 9 C -0.038549 0.000027 -0.036308 0.000512 -0.003735 -0.036369 10 H 0.000027 0.000003 0.000135 -0.000007 0.000267 0.000131 11 C -0.036289 0.000135 0.096414 -0.006578 -0.011854 -0.016872 12 H 0.000512 -0.000007 -0.006594 -0.000048 -0.000247 0.000124 13 H -0.003725 0.000265 -0.011834 -0.000246 0.000523 0.000322 14 C -0.036310 0.000130 -0.016864 0.000124 0.000321 0.096394 15 H 0.000512 -0.000007 0.000124 0.000000 -0.000005 -0.006597 16 H -0.003729 0.000267 0.000322 -0.000005 0.000002 -0.011820 7 8 9 10 11 12 1 C -0.046097 -0.051659 -0.038549 0.000027 -0.036289 0.000512 2 H -0.002139 0.002197 0.000027 0.000003 0.000135 -0.000007 3 C 0.003064 0.000590 -0.036308 0.000135 0.096414 -0.006594 4 H -0.000058 -0.000016 0.000512 -0.000007 -0.006578 -0.000048 5 H -0.000016 0.001812 -0.003735 0.000267 -0.011854 -0.000247 6 C 0.389711 0.397087 -0.036369 0.000131 -0.016872 0.000124 7 H 0.470895 -0.023618 0.000512 -0.000007 0.000124 0.000000 8 H -0.023618 0.469756 -0.003746 0.000269 0.000323 -0.000005 9 C 0.000512 -0.003746 5.272716 0.405898 0.441329 -0.046125 10 H -0.000007 0.000269 0.405898 0.464333 -0.040935 -0.002142 11 C 0.000124 0.000323 0.441329 -0.040935 5.304158 0.389718 12 H 0.000000 -0.000005 -0.046125 -0.002142 0.389718 0.470946 13 H -0.000005 0.000002 -0.051650 0.002197 0.397083 -0.023614 14 C -0.006586 -0.011858 0.441335 -0.040940 -0.105998 0.003066 15 H -0.000047 -0.000245 -0.046104 -0.002140 0.003064 -0.000058 16 H -0.000245 0.000523 -0.051659 0.002197 0.000585 -0.000016 13 14 15 16 1 C -0.003725 -0.036310 0.000512 -0.003729 2 H 0.000265 0.000130 -0.000007 0.000267 3 C -0.011834 -0.016864 0.000124 0.000322 4 H -0.000246 0.000124 0.000000 -0.000005 5 H 0.000523 0.000321 -0.000005 0.000002 6 C 0.000322 0.096394 -0.006597 -0.011820 7 H -0.000005 -0.006586 -0.000047 -0.000245 8 H 0.000002 -0.011858 -0.000245 0.000523 9 C -0.051650 0.441335 -0.046104 -0.051659 10 H 0.002197 -0.040940 -0.002140 0.002197 11 C 0.397083 -0.105998 0.003064 0.000585 12 H -0.023614 0.003066 -0.000058 -0.000016 13 H 0.469712 0.000585 -0.000016 0.001813 14 C 0.000585 5.304207 0.389707 0.397076 15 H -0.000016 0.389707 0.470901 -0.023615 16 H 0.001813 0.397076 -0.023615 0.469723 Mulliken atomic charges: 1 1 C -0.248123 2 H 0.210737 3 C -0.414409 4 H 0.214469 5 H 0.218590 6 C -0.414385 7 H 0.214514 8 H 0.218587 9 C -0.248084 10 H 0.210715 11 C -0.414406 12 H 0.214491 13 H 0.218588 14 C -0.414390 15 H 0.214527 16 H 0.218578 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.037386 3 C 0.018650 6 C 0.018716 9 C -0.037369 11 C 0.018673 14 C 0.018715 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 594.6033 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0010 Z= 0.0001 Tot= 0.0010 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9869 YY= -35.6194 ZZ= -36.6055 XY= -0.0045 XZ= 1.9002 YZ= 0.0012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2496 YY= 3.1178 ZZ= 2.1317 XY= -0.0045 XZ= 1.9002 YZ= 0.0012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0088 YYY= -0.0076 ZZZ= 0.0000 XYY= -0.0003 XXY= -0.0030 XXZ= -0.0078 XZZ= 0.0034 YZZ= 0.0029 YYZ= 0.0013 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -441.8822 YYYY= -307.7683 ZZZZ= -87.0974 XXXY= -0.0323 XXXZ= 13.5185 YYYX= -0.0104 YYYZ= 0.0065 ZZZX= 2.5874 ZZZY= 0.0028 XXYY= -116.4106 XXZZ= -78.7422 YYZZ= -68.7581 XXYZ= 0.0045 YYXZ= 4.1289 ZZXY= -0.0025 N-N= 2.277275233330D+02 E-N=-9.937277968242D+02 KE= 2.311161269918D+02 1|1|UNPC-CHWS-266|FOpt|RHF|3-21G|C6H10|SP3609|09-Dec-2011|0||# opt=(mo dredundant,modredundant) hf/3-21g geom=connectivity||chair ts other op timisation||0,1|C,1.9531043716,2.0313554221,-2.1811024269|H,2.59704877 44,2.8874287389,-2.0798404116|C,0.9014936158,1.8999750424,-1.295185108 9|H,0.6007972757,2.7351036907,-0.6900665324|H,0.131467819,1.1774885794 ,-1.4856093165|C,2.3904249675,0.9771103077,-2.9590817737|H,3.224667589 ,1.1085055185,-3.6229905996|H,1.7036952299,0.2026513905,-3.2415843742| C,2.3128839167,-0.3759611858,-0.5249819031|H,1.6690563971,-1.231956678 3,-0.6276940307|C,1.874776229,0.677607918,0.2534960907|H,1.0397711519, 0.5454431791,0.9162990449|H,2.5612749538,1.4516538934,0.5376456705|C,3 .3650852995,-0.243707497,-1.4100080618|H,3.6667254931,-1.078283913,-2. 0154068828|H,4.134407156,0.4793200733,-1.218768214||Version=IA32W-G09R evB.01|State=1-A|HF=-231.6151857|RMSD=7.922e-009|RMSF=3.260e-003|Dipol e=0.0002232,-0.0001673,-0.0002683|Quadrupole=0.8483568,0.1070732,-0.95 54301,1.4260091,-2.1066195,2.50231|PG=C01 [X(C6H10)]||@ THE REASON MAN'S BEST FRIEND IS A DOG IS BECAUSE HE WAGS HIS TAIL INSTEAD OF HIS TONGUE. Job cpu time: 0 days 0 hours 0 minutes 53.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 09 14:21:29 2011.