Entering Link 1 = C:\G09W\l1.exe PID= 5268. 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 19-Mar-2011 ****************************************** %chk=F:\Computational Lab\3rdyearlab\Mod3\chairtsfrozenopt.chk --------------------------------------------- # opt=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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.31423 1.44691 -0.32927 H -1.23577 0.89874 -0.32926 H -0.37494 2.51907 -0.32922 C 0.91349 0.79796 -0.32933 C 2.14121 1.44691 -0.32935 H 0.91349 -0.27756 -0.32937 H 3.06275 0.89874 -0.3294 H 2.20192 2.51907 -0.32931 C -0.34533 1.29005 1.85814 H -1.2794 1.81536 1.89406 H -0.38102 0.21959 1.7803 C 0.86692 1.96545 1.91011 C 2.10943 1.34673 1.86814 H 0.84184 3.03786 1.98795 H 3.01794 1.91458 1.91157 H 2.19512 0.27907 1.79079 The following ModRedundant input section has been read: B 5 13 2.2000 F B 1 9 2.2000 F Iteration 1 RMS(Cart)= 0.00017383 RMS(Int)= 0.00075977 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00075977 Iteration 1 RMS(Cart)= 0.00013910 RMS(Int)= 0.00060796 Iteration 2 RMS(Cart)= 0.00011131 RMS(Int)= 0.00065476 Iteration 3 RMS(Cart)= 0.00008908 RMS(Int)= 0.00074908 Iteration 4 RMS(Cart)= 0.00007129 RMS(Int)= 0.00084946 Iteration 5 RMS(Cart)= 0.00005706 RMS(Int)= 0.00094068 Iteration 6 RMS(Cart)= 0.00004567 RMS(Int)= 0.00101878 Iteration 7 RMS(Cart)= 0.00003655 RMS(Int)= 0.00108383 Iteration 8 RMS(Cart)= 0.00002926 RMS(Int)= 0.00113724 Iteration 9 RMS(Cart)= 0.00002342 RMS(Int)= 0.00118073 Iteration 10 RMS(Cart)= 0.00001875 RMS(Int)= 0.00121596 Iteration 11 RMS(Cart)= 0.00001501 RMS(Int)= 0.00124440 Iteration 12 RMS(Cart)= 0.00001201 RMS(Int)= 0.00126731 Iteration 13 RMS(Cart)= 0.00000962 RMS(Int)= 0.00128574 Iteration 14 RMS(Cart)= 0.00000770 RMS(Int)= 0.00130054 Iteration 15 RMS(Cart)= 0.00000616 RMS(Int)= 0.00131242 Iteration 16 RMS(Cart)= 0.00000493 RMS(Int)= 0.00132195 Iteration 17 RMS(Cart)= 0.00000395 RMS(Int)= 0.00132959 Iteration 18 RMS(Cart)= 0.00000316 RMS(Int)= 0.00133571 Iteration 19 RMS(Cart)= 0.00000253 RMS(Int)= 0.00134062 Iteration 20 RMS(Cart)= 0.00000203 RMS(Int)= 0.00134455 Iteration 21 RMS(Cart)= 0.00000162 RMS(Int)= 0.00134770 Iteration 22 RMS(Cart)= 0.00000130 RMS(Int)= 0.00135022 Iteration 23 RMS(Cart)= 0.00000104 RMS(Int)= 0.00135223 Iteration 24 RMS(Cart)= 0.00000083 RMS(Int)= 0.00135385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0713 estimate D2E/DX2 ! ! R2 R(1,3) 1.0727 estimate D2E/DX2 ! ! R3 R(1,4) 1.3881 estimate D2E/DX2 ! ! R4 R(1,9) 2.2 Frozen ! ! R5 R(1,10) 2.456 estimate D2E/DX2 ! ! R6 R(1,11) 2.4453 estimate D2E/DX2 ! ! R7 R(1,12) 2.5875 estimate D2E/DX2 ! ! R8 R(2,9) 2.3982 estimate D2E/DX2 ! ! R9 R(3,9) 2.5129 estimate D2E/DX2 ! ! R10 R(3,12) 2.6208 estimate D2E/DX2 ! ! R11 R(4,5) 1.3884 estimate D2E/DX2 ! ! R12 R(4,6) 1.0755 estimate D2E/DX2 ! ! R13 R(4,9) 2.5746 estimate D2E/DX2 ! ! R14 R(4,11) 2.5428 estimate D2E/DX2 ! ! R15 R(4,12) 2.5271 estimate D2E/DX2 ! ! R16 R(4,13) 2.5618 estimate D2E/DX2 ! ! R17 R(4,16) 2.5316 estimate D2E/DX2 ! ! R18 R(5,7) 1.0723 estimate D2E/DX2 ! ! R19 R(5,8) 1.0738 estimate D2E/DX2 ! ! R20 R(5,12) 2.6288 estimate D2E/DX2 ! ! R21 R(5,13) 2.2 Frozen ! ! R22 R(5,15) 2.4511 estimate D2E/DX2 ! ! R23 R(5,16) 2.421 estimate D2E/DX2 ! ! R24 R(7,13) 2.4367 estimate D2E/DX2 ! ! R25 R(8,12) 2.6657 estimate D2E/DX2 ! ! R26 R(8,13) 2.4922 estimate D2E/DX2 ! ! R27 R(9,10) 1.071 estimate D2E/DX2 ! ! R28 R(9,11) 1.073 estimate D2E/DX2 ! ! R29 R(9,12) 1.388 estimate D2E/DX2 ! ! R30 R(12,13) 1.3884 estimate D2E/DX2 ! ! R31 R(12,14) 1.0755 estimate D2E/DX2 ! ! R32 R(13,15) 1.0723 estimate D2E/DX2 ! ! R33 R(13,16) 1.0738 estimate D2E/DX2 ! ! A1 A(2,1,3) 117.5457 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.375 estimate D2E/DX2 ! ! A3 A(2,1,10) 74.8079 estimate D2E/DX2 ! ! A4 A(2,1,11) 73.688 estimate D2E/DX2 ! ! A5 A(2,1,12) 119.5551 estimate D2E/DX2 ! ! A6 A(3,1,4) 121.0785 estimate D2E/DX2 ! ! A7 A(3,1,10) 80.0261 estimate D2E/DX2 ! ! A8 A(3,1,11) 119.8464 estimate D2E/DX2 ! ! A9 A(4,1,10) 114.5487 estimate D2E/DX2 ! ! A10 A(10,1,11) 43.9361 estimate D2E/DX2 ! ! A11 A(10,1,12) 50.3831 estimate D2E/DX2 ! ! A12 A(11,1,12) 50.4328 estimate D2E/DX2 ! ! A13 A(1,4,5) 124.2698 estimate D2E/DX2 ! ! A14 A(1,4,6) 117.8643 estimate D2E/DX2 ! ! A15 A(1,4,13) 108.3032 estimate D2E/DX2 ! ! A16 A(1,4,16) 123.0113 estimate D2E/DX2 ! ! A17 A(5,4,6) 117.8658 estimate D2E/DX2 ! ! A18 A(5,4,9) 110.0217 estimate D2E/DX2 ! ! A19 A(5,4,11) 123.7298 estimate D2E/DX2 ! ! A20 A(6,4,9) 101.0094 estimate D2E/DX2 ! ! A21 A(6,4,11) 76.8667 estimate D2E/DX2 ! ! A22 A(6,4,12) 117.5022 estimate D2E/DX2 ! ! A23 A(6,4,13) 102.3645 estimate D2E/DX2 ! ! A24 A(6,4,16) 78.169 estimate D2E/DX2 ! ! A25 A(9,4,13) 57.0959 estimate D2E/DX2 ! ! A26 A(9,4,16) 64.7519 estimate D2E/DX2 ! ! A27 A(11,4,12) 50.1333 estimate D2E/DX2 ! ! A28 A(11,4,13) 64.7403 estimate D2E/DX2 ! ! A29 A(11,4,16) 60.9904 estimate D2E/DX2 ! ! A30 A(12,4,16) 50.2942 estimate D2E/DX2 ! ! A31 A(4,5,7) 121.3937 estimate D2E/DX2 ! ! A32 A(4,5,8) 121.0996 estimate D2E/DX2 ! ! A33 A(4,5,15) 113.9461 estimate D2E/DX2 ! ! A34 A(7,5,8) 117.5067 estimate D2E/DX2 ! ! A35 A(7,5,12) 121.1423 estimate D2E/DX2 ! ! A36 A(7,5,15) 77.8743 estimate D2E/DX2 ! ! A37 A(7,5,16) 74.5785 estimate D2E/DX2 ! ! A38 A(8,5,15) 77.8283 estimate D2E/DX2 ! ! A39 A(8,5,16) 118.6995 estimate D2E/DX2 ! ! A40 A(12,5,15) 49.963 estimate D2E/DX2 ! ! A41 A(12,5,16) 50.1821 estimate D2E/DX2 ! ! A42 A(15,5,16) 44.2399 estimate D2E/DX2 ! ! A43 A(2,9,3) 43.7622 estimate D2E/DX2 ! ! A44 A(2,9,4) 51.0844 estimate D2E/DX2 ! ! A45 A(2,9,10) 77.6588 estimate D2E/DX2 ! ! A46 A(2,9,11) 75.9762 estimate D2E/DX2 ! ! A47 A(2,9,12) 115.8166 estimate D2E/DX2 ! ! A48 A(3,9,4) 49.9347 estimate D2E/DX2 ! ! A49 A(3,9,10) 77.2093 estimate D2E/DX2 ! ! A50 A(3,9,11) 114.9555 estimate D2E/DX2 ! ! A51 A(4,9,10) 123.1456 estimate D2E/DX2 ! ! A52 A(10,9,11) 117.5624 estimate D2E/DX2 ! ! A53 A(10,9,12) 121.3946 estimate D2E/DX2 ! ! A54 A(11,9,12) 121.0421 estimate D2E/DX2 ! ! A55 A(1,12,5) 56.133 estimate D2E/DX2 ! ! A56 A(1,12,8) 62.7058 estimate D2E/DX2 ! ! A57 A(1,12,13) 106.9951 estimate D2E/DX2 ! ! A58 A(1,12,14) 104.5769 estimate D2E/DX2 ! ! A59 A(3,12,4) 49.2857 estimate D2E/DX2 ! ! A60 A(3,12,5) 62.7501 estimate D2E/DX2 ! ! A61 A(3,12,8) 58.2964 estimate D2E/DX2 ! ! A62 A(3,12,13) 119.4161 estimate D2E/DX2 ! ! A63 A(3,12,14) 80.8175 estimate D2E/DX2 ! ! A64 A(4,12,8) 48.8167 estimate D2E/DX2 ! ! A65 A(4,12,14) 121.6701 estimate D2E/DX2 ! ! A66 A(5,12,9) 107.2732 estimate D2E/DX2 ! ! A67 A(5,12,14) 105.637 estimate D2E/DX2 ! ! A68 A(8,12,9) 120.5511 estimate D2E/DX2 ! ! A69 A(8,12,14) 82.2603 estimate D2E/DX2 ! ! A70 A(9,12,13) 124.2862 estimate D2E/DX2 ! ! A71 A(9,12,14) 117.8477 estimate D2E/DX2 ! ! A72 A(13,12,14) 117.866 estimate D2E/DX2 ! ! A73 A(4,13,7) 50.9111 estimate D2E/DX2 ! ! A74 A(4,13,8) 50.3189 estimate D2E/DX2 ! ! A75 A(4,13,15) 122.9154 estimate D2E/DX2 ! ! A76 A(7,13,8) 43.6905 estimate D2E/DX2 ! ! A77 A(7,13,12) 117.3695 estimate D2E/DX2 ! ! A78 A(7,13,15) 78.589 estimate D2E/DX2 ! ! A79 A(7,13,16) 73.796 estimate D2E/DX2 ! ! A80 A(8,13,15) 75.8144 estimate D2E/DX2 ! ! A81 A(8,13,16) 113.6461 estimate D2E/DX2 ! ! A82 A(12,13,15) 121.3948 estimate D2E/DX2 ! ! A83 A(12,13,16) 121.102 estimate D2E/DX2 ! ! A84 A(15,13,16) 117.5032 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -179.8775 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.2083 estimate D2E/DX2 ! ! D3 D(2,1,4,13) -115.259 estimate D2E/DX2 ! ! D4 D(2,1,4,16) -93.6284 estimate D2E/DX2 ! ! D5 D(3,1,4,5) -0.2181 estimate D2E/DX2 ! ! D6 D(3,1,4,6) 179.8677 estimate D2E/DX2 ! ! D7 D(3,1,4,13) 64.4004 estimate D2E/DX2 ! ! D8 D(3,1,4,16) 86.0311 estimate D2E/DX2 ! ! D9 D(10,1,4,5) -93.2547 estimate D2E/DX2 ! ! D10 D(10,1,4,6) 86.8311 estimate D2E/DX2 ! ! D11 D(10,1,4,13) -28.6362 estimate D2E/DX2 ! ! D12 D(10,1,4,16) -7.0056 estimate D2E/DX2 ! ! D13 D(2,1,12,5) 145.0098 estimate D2E/DX2 ! ! D14 D(2,1,12,8) 171.1725 estimate D2E/DX2 ! ! D15 D(2,1,12,13) 118.5014 estimate D2E/DX2 ! ! D16 D(2,1,12,14) -115.7318 estimate D2E/DX2 ! ! D17 D(10,1,12,5) 175.6421 estimate D2E/DX2 ! ! D18 D(10,1,12,8) -158.1952 estimate D2E/DX2 ! ! D19 D(10,1,12,13) 149.1337 estimate D2E/DX2 ! ! D20 D(10,1,12,14) -85.0995 estimate D2E/DX2 ! ! D21 D(11,1,12,5) 117.5581 estimate D2E/DX2 ! ! D22 D(11,1,12,8) 143.7208 estimate D2E/DX2 ! ! D23 D(11,1,12,13) 91.0497 estimate D2E/DX2 ! ! D24 D(11,1,12,14) -143.1836 estimate D2E/DX2 ! ! D25 D(1,3,9,12) 113.4693 estimate D2E/DX2 ! ! D26 D(1,4,5,7) -179.8891 estimate D2E/DX2 ! ! D27 D(1,4,5,8) 0.0976 estimate D2E/DX2 ! ! D28 D(1,4,5,15) 90.0102 estimate D2E/DX2 ! ! D29 D(6,4,5,7) 0.0251 estimate D2E/DX2 ! ! D30 D(6,4,5,8) -179.9882 estimate D2E/DX2 ! ! D31 D(6,4,5,15) -90.0756 estimate D2E/DX2 ! ! D32 D(9,4,5,7) 115.0223 estimate D2E/DX2 ! ! D33 D(9,4,5,8) -64.991 estimate D2E/DX2 ! ! D34 D(9,4,5,15) 24.9216 estimate D2E/DX2 ! ! D35 D(11,4,5,7) 92.5445 estimate D2E/DX2 ! ! D36 D(11,4,5,8) -87.4687 estimate D2E/DX2 ! ! D37 D(11,4,5,15) 2.4438 estimate D2E/DX2 ! ! D38 D(5,4,9,2) 147.9399 estimate D2E/DX2 ! ! D39 D(5,4,9,3) 90.2053 estimate D2E/DX2 ! ! D40 D(5,4,9,10) 116.7324 estimate D2E/DX2 ! ! D41 D(6,4,9,2) -86.772 estimate D2E/DX2 ! ! D42 D(6,4,9,3) -144.5066 estimate D2E/DX2 ! ! D43 D(6,4,9,10) -117.9795 estimate D2E/DX2 ! ! D44 D(13,4,9,2) 175.5303 estimate D2E/DX2 ! ! D45 D(13,4,9,3) 117.7957 estimate D2E/DX2 ! ! D46 D(13,4,9,10) 144.3229 estimate D2E/DX2 ! ! D47 D(16,4,9,2) -157.947 estimate D2E/DX2 ! ! D48 D(16,4,9,3) 144.3184 estimate D2E/DX2 ! ! D49 D(16,4,9,10) 170.8456 estimate D2E/DX2 ! ! D50 D(9,4,11,1) 57.3109 estimate D2E/DX2 ! ! D51 D(6,4,12,3) -139.6189 estimate D2E/DX2 ! ! D52 D(6,4,12,8) 140.0707 estimate D2E/DX2 ! ! D53 D(6,4,12,14) -178.5181 estimate D2E/DX2 ! ! D54 D(11,4,12,3) -99.8418 estimate D2E/DX2 ! ! D55 D(11,4,12,8) 179.8478 estimate D2E/DX2 ! ! D56 D(11,4,12,14) -138.741 estimate D2E/DX2 ! ! D57 D(16,4,12,3) 177.4996 estimate D2E/DX2 ! ! D58 D(16,4,12,8) 97.1891 estimate D2E/DX2 ! ! D59 D(16,4,12,14) 138.6004 estimate D2E/DX2 ! ! D60 D(1,4,13,7) -148.4815 estimate D2E/DX2 ! ! D61 D(1,4,13,8) -90.9279 estimate D2E/DX2 ! ! D62 D(1,4,13,15) -114.5279 estimate D2E/DX2 ! ! D63 D(6,4,13,7) 86.3147 estimate D2E/DX2 ! ! D64 D(6,4,13,8) 143.8683 estimate D2E/DX2 ! ! D65 D(6,4,13,15) 120.2683 estimate D2E/DX2 ! ! D66 D(9,4,13,7) -178.463 estimate D2E/DX2 ! ! D67 D(9,4,13,8) -120.9093 estimate D2E/DX2 ! ! D68 D(9,4,13,15) -144.5094 estimate D2E/DX2 ! ! D69 D(11,4,13,7) 155.1752 estimate D2E/DX2 ! ! D70 D(11,4,13,8) -147.2712 estimate D2E/DX2 ! ! D71 D(11,4,13,15) -170.8712 estimate D2E/DX2 ! ! D72 D(7,5,12,1) -144.4306 estimate D2E/DX2 ! ! D73 D(7,5,12,3) -171.0239 estimate D2E/DX2 ! ! D74 D(7,5,12,9) -115.2071 estimate D2E/DX2 ! ! D75 D(7,5,12,14) 118.2787 estimate D2E/DX2 ! ! D76 D(15,5,12,1) -178.5121 estimate D2E/DX2 ! ! D77 D(15,5,12,3) 154.8946 estimate D2E/DX2 ! ! D78 D(15,5,12,9) -149.2886 estimate D2E/DX2 ! ! D79 D(15,5,12,14) 84.1972 estimate D2E/DX2 ! ! D80 D(16,5,12,1) -119.6966 estimate D2E/DX2 ! ! D81 D(16,5,12,3) -146.2899 estimate D2E/DX2 ! ! D82 D(16,5,12,9) -90.4731 estimate D2E/DX2 ! ! D83 D(16,5,12,14) 143.0127 estimate D2E/DX2 ! ! D84 D(13,5,16,4) 110.2861 estimate D2E/DX2 ! ! D85 D(5,8,12,13) 57.3985 estimate D2E/DX2 ! ! D86 D(2,9,12,5) -27.7289 estimate D2E/DX2 ! ! D87 D(2,9,12,8) -6.57 estimate D2E/DX2 ! ! D88 D(2,9,12,13) -88.8999 estimate D2E/DX2 ! ! D89 D(2,9,12,14) 91.1867 estimate D2E/DX2 ! ! D90 D(10,9,12,5) -118.7079 estimate D2E/DX2 ! ! D91 D(10,9,12,8) -97.5489 estimate D2E/DX2 ! ! D92 D(10,9,12,13) -179.8788 estimate D2E/DX2 ! ! D93 D(10,9,12,14) 0.2077 estimate D2E/DX2 ! ! D94 D(11,9,12,5) 60.952 estimate D2E/DX2 ! ! D95 D(11,9,12,8) 82.111 estimate D2E/DX2 ! ! D96 D(11,9,12,13) -0.2189 estimate D2E/DX2 ! ! D97 D(11,9,12,14) 179.8676 estimate D2E/DX2 ! ! D98 D(1,12,13,7) 24.2182 estimate D2E/DX2 ! ! D99 D(1,12,13,15) 117.3672 estimate D2E/DX2 ! ! D100 D(1,12,13,16) -62.6472 estimate D2E/DX2 ! ! D101 D(3,12,13,7) 2.0916 estimate D2E/DX2 ! ! D102 D(3,12,13,15) 95.2405 estimate D2E/DX2 ! ! D103 D(3,12,13,16) -84.7738 estimate D2E/DX2 ! ! D104 D(9,12,13,7) 86.9637 estimate D2E/DX2 ! ! D105 D(9,12,13,15) -179.8874 estimate D2E/DX2 ! ! D106 D(9,12,13,16) 0.0983 estimate D2E/DX2 ! ! D107 D(14,12,13,7) -93.1229 estimate D2E/DX2 ! ! D108 D(14,12,13,15) 0.0261 estimate D2E/DX2 ! ! D109 D(14,12,13,16) -179.9883 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 -0.313874 1.447004 -0.332629 2 1 0 -1.234504 0.899190 -0.331136 3 1 0 -0.373912 2.518006 -0.330708 4 6 0 0.913188 0.798122 -0.330088 5 6 0 2.140619 1.446912 -0.329358 6 1 0 0.913077 -0.277398 -0.330010 7 1 0 3.062200 0.898707 -0.329136 8 1 0 2.201302 2.518976 -0.329207 9 6 0 -0.345214 1.290088 1.861518 10 1 0 -1.278157 1.814992 1.895949 11 1 0 -0.379899 0.220636 1.781861 12 6 0 0.866565 1.965243 1.910834 13 6 0 2.108801 1.346705 1.868127 14 1 0 0.841376 3.037655 1.988557 15 1 0 3.017358 1.914592 1.911295 16 1 0 2.194509 0.279107 1.790670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071289 0.000000 3 H 1.072685 1.833353 0.000000 4 C 1.388069 2.150069 2.148168 0.000000 5 C 2.454496 3.419277 2.733150 1.388350 0.000000 6 H 2.116360 2.448768 3.077438 1.075520 2.116626 7 H 3.420310 4.296704 3.798552 2.151365 1.072306 8 H 2.734091 3.798483 2.575215 2.149553 1.073780 9 C 2.199974 2.398201 2.512859 2.574634 3.317212 10 H 2.455976 2.408424 2.503974 3.285005 4.095791 11 H 2.445283 2.378139 3.121040 2.542812 3.509132 12 C 2.587496 3.252290 2.620847 2.527069 2.628752 13 C 3.274560 4.026750 3.517198 2.561754 2.199999 14 H 3.041822 3.776677 2.669447 3.224404 3.096970 15 H 4.043630 4.913030 4.109914 3.270754 2.451106 16 H 3.487746 4.079791 4.013689 2.531555 2.420989 6 7 8 9 10 6 H 0.000000 7 H 2.449889 0.000000 8 H 3.078837 1.834779 0.000000 9 C 2.973736 4.069719 3.576896 0.000000 10 H 3.759587 4.962789 4.189696 1.071024 0.000000 11 H 2.525832 4.094403 4.049886 1.072975 1.833536 12 C 3.170645 3.312971 2.665695 1.388047 2.150030 13 C 2.983166 2.436726 2.492199 2.454677 3.419291 14 H 4.046044 3.857312 2.736870 2.116158 2.448653 15 H 3.775748 2.460399 2.459894 3.420434 4.296697 16 H 2.539498 2.372839 3.083981 2.734464 3.798610 11 12 13 14 15 11 H 0.000000 12 C 2.148013 0.000000 13 C 2.732966 1.388367 0.000000 14 H 3.077310 1.075520 2.116644 0.000000 15 H 3.798367 2.151389 1.072303 2.449926 0.000000 16 H 2.575088 2.149635 1.073830 3.078915 1.834786 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 0.990334 -1.279550 0.270407 2 1 0 1.884888 -1.539972 -0.258380 3 1 0 1.071227 -1.103167 1.325394 4 6 0 -0.228849 -1.166805 -0.383518 5 6 0 -1.422661 -0.831089 0.240680 6 1 0 -0.250324 -1.352948 -1.442590 7 1 0 -2.339851 -0.758581 -0.310087 8 1 0 -1.460776 -0.634333 1.295592 9 6 0 1.414483 0.811633 -0.265259 10 1 0 2.348641 0.766576 0.256674 11 1 0 1.412719 0.543081 -1.304081 12 6 0 0.245371 1.196107 0.376638 13 6 0 -0.996300 1.273057 -0.239719 14 1 0 0.305722 1.452436 1.419421 15 1 0 -1.870508 1.577996 0.301210 16 1 0 -1.116016 1.028797 -1.278525 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3908157 4.1885109 2.5257863 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 232.1593406882 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) = -231.566916716 A.U. after 12 cycles Convg = 0.8838D-08 -V/T = 2.0015 ********************************************************************** 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 -- -11.17246 -11.17085 -11.16991 -11.16882 -11.15453 Alpha occ. eigenvalues -- -11.15209 -1.10162 -1.02533 -0.95408 -0.87123 Alpha occ. eigenvalues -- -0.76157 -0.75824 -0.65313 -0.63769 -0.61614 Alpha occ. eigenvalues -- -0.58187 -0.54273 -0.51626 -0.50213 -0.49918 Alpha occ. eigenvalues -- -0.48989 -0.28496 -0.28094 Alpha virt. eigenvalues -- 0.13618 0.19366 0.26665 0.27306 0.27939 Alpha virt. eigenvalues -- 0.29534 0.33217 0.33779 0.37113 0.37323 Alpha virt. eigenvalues -- 0.38402 0.38820 0.42890 0.52792 0.55701 Alpha virt. eigenvalues -- 0.57299 0.61444 0.88952 0.90001 0.90646 Alpha virt. eigenvalues -- 0.94892 0.95793 1.00562 1.04845 1.05062 Alpha virt. eigenvalues -- 1.06173 1.08970 1.12496 1.14625 1.18333 Alpha virt. eigenvalues -- 1.22371 1.29405 1.30490 1.32769 1.34921 Alpha virt. eigenvalues -- 1.35555 1.37558 1.41711 1.42492 1.42928 Alpha virt. eigenvalues -- 1.48630 1.55433 1.60167 1.64822 1.72880 Alpha virt. eigenvalues -- 1.80839 1.83139 2.13921 2.21090 2.25921 Alpha virt. eigenvalues -- 2.74343 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.357970 0.392815 0.398424 0.464745 -0.093989 -0.038815 2 H 0.392815 0.454289 -0.020308 -0.046854 0.002407 -0.001303 3 H 0.398424 -0.020308 0.458173 -0.050739 0.001639 0.001861 4 C 0.464745 -0.046854 -0.050739 5.373703 0.463332 0.404683 5 C -0.093989 0.002407 0.001639 0.463332 5.350041 -0.038763 6 H -0.038815 -0.001303 0.001861 0.404683 -0.038763 0.453800 7 H 0.002404 -0.000045 0.000008 -0.046893 0.392642 -0.001312 8 H 0.001701 0.000007 0.001407 -0.050760 0.398265 0.001852 9 C 0.043932 -0.007848 -0.010645 -0.063767 -0.014699 0.000260 10 H -0.005680 -0.001012 -0.000335 0.000860 0.000057 0.000006 11 H -0.014078 -0.000579 0.000791 -0.004270 0.000451 0.000794 12 C -0.063883 0.000698 -0.002574 -0.121370 -0.057154 0.001079 13 C -0.017087 0.000107 0.000475 -0.066223 0.043652 0.000390 14 H 0.000504 -0.000001 0.000554 0.000910 0.000574 0.000006 15 H 0.000085 0.000000 -0.000001 0.000803 -0.005805 0.000003 16 H 0.000522 -0.000005 0.000009 -0.004895 -0.014956 0.000712 7 8 9 10 11 12 1 C 0.002404 0.001701 0.043932 -0.005680 -0.014078 -0.063883 2 H -0.000045 0.000007 -0.007848 -0.001012 -0.000579 0.000698 3 H 0.000008 0.001407 -0.010645 -0.000335 0.000791 -0.002574 4 C -0.046893 -0.050760 -0.063767 0.000860 -0.004270 -0.121370 5 C 0.392642 0.398265 -0.014699 0.000057 0.000451 -0.057154 6 H -0.001312 0.001852 0.000260 0.000006 0.000794 0.001079 7 H 0.454699 -0.020417 0.000075 0.000000 -0.000004 0.000831 8 H -0.020417 0.457935 0.000395 0.000000 0.000009 -0.002267 9 C 0.000075 0.000395 5.358556 0.391755 0.399150 0.462629 10 H 0.000000 0.000000 0.391755 0.451459 -0.020539 -0.045916 11 H -0.000004 0.000009 0.399150 -0.020539 0.461227 -0.050800 12 C 0.000831 -0.002267 0.462629 -0.045916 -0.050800 5.355607 13 C -0.007113 -0.010844 -0.094896 0.002394 0.001862 0.464129 14 H -0.000002 0.000506 -0.038726 -0.001338 0.001850 0.405345 15 H -0.000861 -0.000507 0.002397 -0.000044 0.000009 -0.045934 16 H -0.000584 0.000841 0.001883 0.000010 0.001365 -0.051205 13 14 15 16 1 C -0.017087 0.000504 0.000085 0.000522 2 H 0.000107 -0.000001 0.000000 -0.000005 3 H 0.000475 0.000554 -0.000001 0.000009 4 C -0.066223 0.000910 0.000803 -0.004895 5 C 0.043652 0.000574 -0.005805 -0.014956 6 H 0.000390 0.000006 0.000003 0.000712 7 H -0.007113 -0.000002 -0.000861 -0.000584 8 H -0.010844 0.000506 -0.000507 0.000841 9 C -0.094896 -0.038726 0.002397 0.001883 10 H 0.002394 -0.001338 -0.000044 0.000010 11 H 0.001862 0.001850 0.000009 0.001365 12 C 0.464129 0.405345 -0.045934 -0.051205 13 C 5.363208 -0.038164 0.392460 0.400376 14 H -0.038164 0.453263 -0.001367 0.001848 15 H 0.392460 -0.001367 0.452967 -0.020583 16 H 0.400376 0.001848 -0.020583 0.463540 Mulliken atomic charges: 1 1 C -0.429571 2 H 0.227634 3 H 0.221260 4 C -0.253262 5 C -0.427693 6 H 0.214747 7 H 0.226572 8 H 0.221877 9 C -0.430453 10 H 0.228326 11 H 0.222760 12 C -0.249213 13 C -0.434724 14 H 0.214238 15 H 0.226380 16 H 0.221122 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.019323 4 C -0.038515 5 C 0.020757 9 C 0.020632 12 C -0.034975 13 C 0.012778 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 563.6789 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0456 Y= -0.0297 Z= 0.0229 Tot= 0.0590 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.3324 YY= -47.0039 ZZ= -36.0802 XY= -2.1549 XZ= 0.2678 YZ= 1.6128 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.1398 YY= -7.5317 ZZ= 3.3920 XY= -2.1549 XZ= 0.2678 YZ= 1.6128 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.2815 YYY= 0.3655 ZZZ= 0.1721 XYY= 0.0715 XXY= 0.0835 XXZ= 0.0688 XZZ= -0.0754 YZZ= -0.2902 YYZ= 0.7617 XYZ= 0.0762 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -313.1158 YYYY= -389.4907 ZZZZ= -91.5615 XXXY= -8.4566 XXXZ= 2.7810 YYYX= -9.6817 YYYZ= 7.8494 ZZZX= 0.5327 ZZZY= 3.2882 XXYY= -116.6016 XXZZ= -70.1422 YYZZ= -72.6317 XXYZ= 4.7289 YYXZ= -0.4411 ZZXY= -1.0405 N-N= 2.321593406882D+02 E-N=-1.002537883173D+03 KE= 2.312165969690D+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 0.020113284 -0.017488684 0.033239943 2 1 -0.000233760 -0.000024862 -0.012448636 3 1 -0.000843490 -0.001220913 -0.010831333 4 6 0.000254929 0.004988162 -0.085854653 5 6 -0.021658539 -0.014440611 0.034584159 6 1 0.000023663 -0.000029973 0.000656178 7 1 -0.000458451 0.000386995 -0.010624260 8 1 0.000594994 -0.002020672 -0.011680658 9 6 0.021393949 0.018810822 -0.033617849 10 1 -0.000488804 -0.000419509 0.010369584 11 1 -0.001427387 0.000895420 0.014170853 12 6 0.001360501 -0.006142170 0.079413552 13 6 -0.019285111 0.015883138 -0.032596801 14 1 -0.000047089 0.000051855 -0.000613379 15 1 -0.000423712 -0.000927729 0.010346555 16 1 0.001125022 0.001698731 0.015486745 ------------------------------------------------------------------- Cartesian Forces: Max 0.085854653 RMS 0.021531290 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014477987 RMS 0.003608457 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 --- 0.02024 0.02061 0.02484 0.02940 0.03673 Eigenvalues --- 0.03793 0.03967 0.04092 0.04237 0.04520 Eigenvalues --- 0.04744 0.04785 0.04797 0.05261 0.05526 Eigenvalues --- 0.05539 0.05622 0.06271 0.06385 0.06675 Eigenvalues --- 0.06787 0.08269 0.08925 0.09462 0.09936 Eigenvalues --- 0.10161 0.25140 0.25392 0.26121 0.26362 Eigenvalues --- 0.27846 0.29027 0.29831 0.29995 0.31626 Eigenvalues --- 0.32217 0.32455 0.32815 0.36541 0.36541 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-2.39454118D-02 EMin= 2.02414581D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.736 Iteration 1 RMS(Cart)= 0.01264929 RMS(Int)= 0.00032922 Iteration 2 RMS(Cart)= 0.00019374 RMS(Int)= 0.00026313 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00026313 Iteration 1 RMS(Cart)= 0.00001237 RMS(Int)= 0.00005105 Iteration 2 RMS(Cart)= 0.00000993 RMS(Int)= 0.00005495 Iteration 3 RMS(Cart)= 0.00000796 RMS(Int)= 0.00006284 Iteration 4 RMS(Cart)= 0.00000639 RMS(Int)= 0.00007127 Iteration 5 RMS(Cart)= 0.00000512 RMS(Int)= 0.00007895 Iteration 6 RMS(Cart)= 0.00000411 RMS(Int)= 0.00008555 Iteration 7 RMS(Cart)= 0.00000330 RMS(Int)= 0.00009106 Iteration 8 RMS(Cart)= 0.00000265 RMS(Int)= 0.00009559 Iteration 9 RMS(Cart)= 0.00000212 RMS(Int)= 0.00009930 Iteration 10 RMS(Cart)= 0.00000170 RMS(Int)= 0.00010231 Iteration 11 RMS(Cart)= 0.00000137 RMS(Int)= 0.00010474 Iteration 12 RMS(Cart)= 0.00000110 RMS(Int)= 0.00010671 Iteration 13 RMS(Cart)= 0.00000088 RMS(Int)= 0.00010829 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02444 -0.00209 0.00000 -0.00237 -0.00234 2.02210 R2 2.02708 0.00048 0.00000 0.00265 0.00263 2.02971 R3 2.62307 -0.01410 0.00000 -0.02495 -0.02463 2.59845 R4 4.15735 0.00007 0.00000 0.00000 0.00004 4.15738 R5 4.64112 0.00407 0.00000 0.03632 0.03603 4.67715 R6 4.62091 -0.00133 0.00000 0.00573 0.00537 4.62628 R7 4.88966 0.00181 0.00000 0.06244 0.06211 4.95177 R8 4.53194 0.00482 0.00000 0.04447 0.04419 4.57613 R9 4.74861 -0.00223 0.00000 -0.00361 -0.00390 4.74472 R10 4.95268 0.00312 0.00000 0.07338 0.07299 5.02567 R11 2.62360 -0.01431 0.00000 -0.02531 -0.02491 2.59869 R12 2.03244 0.00003 0.00000 0.00006 0.00006 2.03250 R13 4.86535 0.00128 0.00000 0.05639 0.05607 4.92142 R14 4.80522 0.00369 0.00000 0.07700 0.07666 4.88188 R15 4.77547 0.01448 0.00000 0.13441 0.13375 4.90922 R16 4.84101 0.00207 0.00000 0.06443 0.06405 4.90506 R17 4.78395 0.00445 0.00000 0.08699 0.08659 4.87054 R18 2.02636 -0.00242 0.00000 -0.00291 -0.00289 2.02347 R19 2.02915 -0.00039 0.00000 0.00083 0.00088 2.03003 R20 4.96762 0.00033 0.00000 0.04935 0.04905 5.01668 R21 4.15739 0.00027 0.00000 0.00000 0.00003 4.15743 R22 4.63192 0.00404 0.00000 0.03706 0.03687 4.66878 R23 4.57501 -0.00090 0.00000 0.01063 0.01028 4.58529 R24 4.60475 0.00372 0.00000 0.03485 0.03463 4.63937 R25 5.03743 0.00209 0.00000 0.06476 0.06436 5.10179 R26 4.70957 -0.00148 0.00000 0.00178 0.00146 4.71103 R27 2.02394 -0.00163 0.00000 -0.00130 -0.00126 2.02269 R28 2.02763 0.00007 0.00000 0.00307 0.00305 2.03068 R29 2.62303 -0.01314 0.00000 -0.02231 -0.02190 2.60113 R30 2.62363 -0.01335 0.00000 -0.02310 -0.02280 2.60084 R31 2.03244 0.00001 0.00000 0.00002 0.00002 2.03245 R32 2.02636 -0.00251 0.00000 -0.00346 -0.00343 2.02292 R33 2.02924 -0.00083 0.00000 0.00096 0.00088 2.03012 A1 2.05156 -0.00289 0.00000 -0.01224 -0.01255 2.03901 A2 2.11839 -0.00086 0.00000 0.00350 0.00271 2.12110 A3 1.30564 0.00306 0.00000 0.02303 0.02292 1.32857 A4 1.28610 0.00175 0.00000 0.01822 0.01826 1.30436 A5 2.08663 -0.00034 0.00000 0.01123 0.01120 2.09783 A6 2.11322 0.00378 0.00000 0.00905 0.00851 2.12173 A7 1.39672 -0.00182 0.00000 -0.00316 -0.00322 1.39349 A8 2.09171 -0.00151 0.00000 -0.00363 -0.00389 2.08782 A9 1.99925 0.00301 0.00000 0.02680 0.02695 2.02620 A10 0.76683 -0.00122 0.00000 -0.00694 -0.00700 0.75983 A11 0.87935 -0.00399 0.00000 -0.01435 -0.01424 0.86511 A12 0.88022 -0.00176 0.00000 -0.00829 -0.00836 0.87186 A13 2.16892 -0.00250 0.00000 0.00052 -0.00080 2.16812 A14 2.05712 0.00122 0.00000 -0.00067 -0.00091 2.05621 A15 1.89025 -0.00626 0.00000 -0.03416 -0.03419 1.85606 A16 2.14695 -0.00603 0.00000 -0.04035 -0.04021 2.10675 A17 2.05715 0.00129 0.00000 0.00023 -0.00001 2.05713 A18 1.92024 -0.00660 0.00000 -0.03859 -0.03865 1.88159 A19 2.15949 -0.00607 0.00000 -0.04264 -0.04255 2.11694 A20 1.76295 0.00145 0.00000 0.00565 0.00556 1.76851 A21 1.34158 0.00168 0.00000 0.01086 0.01071 1.35228 A22 2.05080 -0.00072 0.00000 -0.00958 -0.00934 2.04146 A23 1.78660 0.00122 0.00000 0.00397 0.00387 1.79047 A24 1.36431 0.00172 0.00000 0.01042 0.01024 1.37454 A25 0.99651 -0.00676 0.00000 -0.02336 -0.02313 0.97338 A26 1.13013 -0.00586 0.00000 -0.02306 -0.02275 1.10739 A27 0.87499 -0.00341 0.00000 -0.02137 -0.02096 0.85403 A28 1.12993 -0.00573 0.00000 -0.02243 -0.02214 1.10779 A29 1.06448 -0.00509 0.00000 -0.01888 -0.01859 1.04589 A30 0.87780 -0.00375 0.00000 -0.02321 -0.02272 0.85508 A31 2.11872 -0.00120 0.00000 0.00133 0.00052 2.11924 A32 2.11359 0.00387 0.00000 0.01083 0.01026 2.12385 A33 1.98874 0.00310 0.00000 0.02976 0.02992 2.01865 A34 2.05088 -0.00267 0.00000 -0.01218 -0.01257 2.03831 A35 2.11433 -0.00071 0.00000 0.00777 0.00775 2.12208 A36 1.35916 0.00267 0.00000 0.01868 0.01860 1.37776 A37 1.30164 0.00142 0.00000 0.01499 0.01505 1.31669 A38 1.35836 -0.00114 0.00000 0.00052 0.00040 1.35876 A39 2.07170 -0.00131 0.00000 -0.00151 -0.00182 2.06987 A40 0.87202 -0.00405 0.00000 -0.01392 -0.01384 0.85818 A41 0.87584 -0.00187 0.00000 -0.00811 -0.00817 0.86767 A42 0.77213 -0.00157 0.00000 -0.00796 -0.00802 0.76411 A43 0.76379 -0.00116 0.00000 -0.00587 -0.00595 0.75785 A44 0.89159 -0.00423 0.00000 -0.01535 -0.01524 0.87635 A45 1.35540 0.00276 0.00000 0.01956 0.01941 1.37482 A46 1.32604 -0.00120 0.00000 0.00028 0.00023 1.32627 A47 2.02138 0.00294 0.00000 0.02842 0.02853 2.04991 A48 0.87152 -0.00179 0.00000 -0.00778 -0.00784 0.86368 A49 1.34756 0.00132 0.00000 0.01563 0.01560 1.36316 A50 2.00635 -0.00062 0.00000 0.00253 0.00222 2.00857 A51 2.14930 -0.00091 0.00000 0.00736 0.00728 2.15658 A52 2.05185 -0.00272 0.00000 -0.01473 -0.01513 2.03672 A53 2.11874 -0.00138 0.00000 0.00250 0.00175 2.12049 A54 2.11258 0.00413 0.00000 0.01256 0.01186 2.12444 A55 0.97971 -0.00671 0.00000 -0.02213 -0.02197 0.95773 A56 1.09442 -0.00552 0.00000 -0.02033 -0.02009 1.07433 A57 1.86742 -0.00638 0.00000 -0.03340 -0.03345 1.83397 A58 1.82521 0.00148 0.00000 0.00466 0.00456 1.82978 A59 0.86020 -0.00340 0.00000 -0.02141 -0.02099 0.83921 A60 1.09520 -0.00540 0.00000 -0.02035 -0.02016 1.07503 A61 1.01746 -0.00465 0.00000 -0.01600 -0.01581 1.00165 A62 2.08420 -0.00549 0.00000 -0.03637 -0.03631 2.04789 A63 1.41053 0.00159 0.00000 0.00997 0.00979 1.42032 A64 0.85201 -0.00339 0.00000 -0.01985 -0.01949 0.83252 A65 2.12354 -0.00096 0.00000 -0.01052 -0.01030 2.11324 A66 1.87227 -0.00653 0.00000 -0.03525 -0.03537 1.83690 A67 1.84371 0.00130 0.00000 0.00386 0.00377 1.84748 A68 2.10401 -0.00593 0.00000 -0.03962 -0.03956 2.06445 A69 1.43571 0.00152 0.00000 0.00857 0.00841 1.44412 A70 2.16920 -0.00309 0.00000 -0.00141 -0.00268 2.16652 A71 2.05683 0.00155 0.00000 0.00040 0.00018 2.05701 A72 2.05715 0.00155 0.00000 0.00109 0.00092 2.05807 A73 0.88857 -0.00440 0.00000 -0.01595 -0.01584 0.87273 A74 0.87823 -0.00214 0.00000 -0.00922 -0.00925 0.86898 A75 2.14528 -0.00092 0.00000 0.00740 0.00739 2.15266 A76 0.76254 -0.00137 0.00000 -0.00633 -0.00638 0.75616 A77 2.04848 0.00246 0.00000 0.02400 0.02409 2.07257 A78 1.37164 0.00285 0.00000 0.01985 0.01979 1.39143 A79 1.28798 -0.00082 0.00000 0.00369 0.00365 1.29163 A80 1.32321 0.00156 0.00000 0.01697 0.01697 1.34018 A81 1.98350 -0.00067 0.00000 0.00419 0.00393 1.98743 A82 2.11874 -0.00161 0.00000 0.00064 -0.00007 2.11867 A83 2.11363 0.00407 0.00000 0.01216 0.01151 2.12514 A84 2.05082 -0.00247 0.00000 -0.01281 -0.01324 2.03758 D1 -3.13945 0.00164 0.00000 0.01577 0.01588 -3.12358 D2 0.00364 -0.00499 0.00000 -0.04991 -0.05014 -0.04650 D3 -2.01165 -0.00267 0.00000 -0.02923 -0.02969 -2.04134 D4 -1.63412 -0.00465 0.00000 -0.04010 -0.04010 -1.67422 D5 -0.00381 0.00828 0.00000 0.07882 0.07939 0.07558 D6 3.13928 0.00165 0.00000 0.01314 0.01338 -3.13052 D7 1.12400 0.00397 0.00000 0.03382 0.03383 1.15783 D8 1.50153 0.00199 0.00000 0.02295 0.02341 1.52494 D9 -1.62760 0.00684 0.00000 0.06157 0.06194 -1.56567 D10 1.51549 0.00021 0.00000 -0.00411 -0.00408 1.51141 D11 -0.49980 0.00253 0.00000 0.01657 0.01637 -0.48342 D12 -0.12227 0.00055 0.00000 0.00570 0.00596 -0.11631 D13 2.53090 0.00126 0.00000 0.00493 0.00507 2.53597 D14 2.98752 0.00232 0.00000 0.00450 0.00474 2.99227 D15 2.06824 0.00166 0.00000 0.01737 0.01736 2.08560 D16 -2.01990 0.00087 0.00000 0.00323 0.00330 -2.01660 D17 3.06553 0.00076 0.00000 0.00497 0.00507 3.07061 D18 -2.76103 0.00182 0.00000 0.00455 0.00475 -2.75628 D19 2.60287 0.00116 0.00000 0.01742 0.01736 2.62023 D20 -1.48527 0.00037 0.00000 0.00327 0.00330 -1.48197 D21 2.05178 -0.00020 0.00000 0.00414 0.00429 2.05607 D22 2.50840 0.00086 0.00000 0.00372 0.00397 2.51237 D23 1.58912 0.00020 0.00000 0.01659 0.01658 1.60570 D24 -2.49902 -0.00059 0.00000 0.00244 0.00252 -2.49650 D25 1.98041 0.00045 0.00000 0.00370 0.00343 1.98385 D26 -3.13966 -0.00175 0.00000 -0.01538 -0.01553 3.12800 D27 0.00170 -0.00860 0.00000 -0.08096 -0.08161 -0.07990 D28 1.57097 -0.00645 0.00000 -0.05757 -0.05789 1.51308 D29 0.00044 0.00488 0.00000 0.05029 0.05051 0.05095 D30 -3.14139 -0.00198 0.00000 -0.01528 -0.01556 3.12623 D31 -1.57212 0.00018 0.00000 0.00810 0.00815 -1.56397 D32 2.00752 0.00263 0.00000 0.02875 0.02922 2.03674 D33 -1.13431 -0.00423 0.00000 -0.03683 -0.03685 -1.17116 D34 0.43496 -0.00207 0.00000 -0.01344 -0.01314 0.42182 D35 1.61521 0.00460 0.00000 0.04104 0.04094 1.65614 D36 -1.52662 -0.00226 0.00000 -0.02453 -0.02514 -1.55175 D37 0.04265 -0.00011 0.00000 -0.00115 -0.00142 0.04123 D38 2.58204 0.00159 0.00000 0.01974 0.01962 2.60166 D39 1.57438 0.00037 0.00000 0.01706 0.01702 1.59140 D40 2.03737 0.00217 0.00000 0.02235 0.02228 2.05964 D41 -1.51446 0.00067 0.00000 0.00416 0.00417 -1.51029 D42 -2.52212 -0.00055 0.00000 0.00148 0.00157 -2.52054 D43 -2.05913 0.00125 0.00000 0.00677 0.00683 -2.05230 D44 3.06358 0.00085 0.00000 0.00549 0.00563 3.06921 D45 2.05592 -0.00036 0.00000 0.00282 0.00303 2.05895 D46 2.51891 0.00143 0.00000 0.00810 0.00828 2.52719 D47 -2.75669 0.00163 0.00000 0.00366 0.00390 -2.75280 D48 2.51883 0.00041 0.00000 0.00099 0.00130 2.52013 D49 2.98182 0.00221 0.00000 0.00627 0.00655 2.98837 D50 1.00026 0.00049 0.00000 -0.00140 -0.00098 0.99928 D51 -2.43681 -0.00114 0.00000 0.00224 0.00233 -2.43448 D52 2.44469 0.00093 0.00000 -0.00377 -0.00380 2.44089 D53 -3.11573 -0.00009 0.00000 -0.00065 -0.00067 -3.11640 D54 -1.74257 -0.00220 0.00000 0.00620 0.00636 -1.73621 D55 3.13894 -0.00013 0.00000 0.00018 0.00023 3.13916 D56 -2.42149 -0.00115 0.00000 0.00330 0.00336 -2.41812 D57 3.09795 0.00016 0.00000 0.00173 0.00170 3.09966 D58 1.69627 0.00224 0.00000 -0.00428 -0.00443 1.69184 D59 2.41903 0.00121 0.00000 -0.00116 -0.00129 2.41774 D60 -2.59149 -0.00157 0.00000 -0.01939 -0.01933 -2.61082 D61 -1.58699 -0.00047 0.00000 -0.01661 -0.01659 -1.60358 D62 -1.99889 -0.00206 0.00000 -0.02150 -0.02145 -2.02034 D63 1.50648 -0.00054 0.00000 -0.00369 -0.00374 1.50273 D64 2.51098 0.00057 0.00000 -0.00091 -0.00099 2.50998 D65 2.09908 -0.00103 0.00000 -0.00580 -0.00586 2.09322 D66 -3.11477 -0.00065 0.00000 -0.00316 -0.00324 -3.11801 D67 -2.11027 0.00046 0.00000 -0.00038 -0.00049 -2.11076 D68 -2.52216 -0.00114 0.00000 -0.00527 -0.00536 -2.52752 D69 2.70832 -0.00167 0.00000 -0.00256 -0.00275 2.70557 D70 -2.57037 -0.00057 0.00000 0.00022 0.00000 -2.57037 D71 -2.98227 -0.00216 0.00000 -0.00467 -0.00486 -2.98713 D72 -2.52079 -0.00110 0.00000 -0.00406 -0.00421 -2.52500 D73 -2.98493 -0.00222 0.00000 -0.00294 -0.00322 -2.98815 D74 -2.01074 -0.00190 0.00000 -0.02056 -0.02051 -2.03126 D75 2.06435 -0.00075 0.00000 -0.00294 -0.00303 2.06133 D76 -3.11562 -0.00049 0.00000 -0.00291 -0.00296 -3.11859 D77 2.70342 -0.00161 0.00000 -0.00179 -0.00197 2.70145 D78 -2.60558 -0.00129 0.00000 -0.01941 -0.01926 -2.62484 D79 1.46952 -0.00014 0.00000 -0.00179 -0.00178 1.46774 D80 -2.08910 0.00012 0.00000 -0.00359 -0.00371 -2.09281 D81 -2.55324 -0.00101 0.00000 -0.00247 -0.00271 -2.55595 D82 -1.57905 -0.00069 0.00000 -0.02009 -0.02001 -1.59906 D83 2.49604 0.00046 0.00000 -0.00247 -0.00252 2.49352 D84 1.92486 0.00080 0.00000 0.00620 0.00591 1.93076 D85 1.00179 0.00070 0.00000 -0.00032 0.00001 1.00180 D86 -0.48396 0.00225 0.00000 0.01690 0.01665 -0.46731 D87 -0.11467 0.00050 0.00000 0.00763 0.00777 -0.10689 D88 -1.55160 0.00630 0.00000 0.05786 0.05810 -1.49350 D89 1.59151 -0.00011 0.00000 -0.00515 -0.00517 1.58634 D90 -2.07184 -0.00239 0.00000 -0.02678 -0.02723 -2.09908 D91 -1.70255 -0.00415 0.00000 -0.03605 -0.03611 -1.73866 D92 -3.13948 0.00166 0.00000 0.01418 0.01421 -3.12527 D93 0.00363 -0.00475 0.00000 -0.04883 -0.04905 -0.04543 D94 1.06381 0.00442 0.00000 0.03995 0.04006 1.10387 D95 1.43311 0.00266 0.00000 0.03068 0.03118 1.46429 D96 -0.00382 0.00847 0.00000 0.08091 0.08151 0.07768 D97 3.13928 0.00205 0.00000 0.01790 0.01824 -3.12566 D98 0.42269 -0.00180 0.00000 -0.01371 -0.01350 0.40918 D99 2.04844 0.00259 0.00000 0.02771 0.02806 2.07650 D100 -1.09340 -0.00416 0.00000 -0.03809 -0.03819 -1.13159 D101 0.03650 -0.00004 0.00000 -0.00290 -0.00315 0.03335 D102 1.66226 0.00434 0.00000 0.03851 0.03841 1.70067 D103 -1.47958 -0.00241 0.00000 -0.02729 -0.02784 -1.50742 D104 1.51780 -0.00626 0.00000 -0.05825 -0.05847 1.45933 D105 -3.13963 -0.00188 0.00000 -0.01684 -0.01691 3.12665 D106 0.00172 -0.00863 0.00000 -0.08264 -0.08316 -0.08145 D107 -1.62530 0.00015 0.00000 0.00477 0.00483 -1.62047 D108 0.00046 0.00453 0.00000 0.04619 0.04639 0.04685 D109 -3.14139 -0.00222 0.00000 -0.01961 -0.01986 3.12193 Item Value Threshold Converged? Maximum Force 0.014420 0.000450 NO RMS Force 0.003624 0.000300 NO Maximum Displacement 0.076165 0.001800 NO RMS Displacement 0.012693 0.001200 NO Predicted change in Energy=-1.313705D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.303395 1.435105 -0.334750 2 1 0 -1.224057 0.890053 -0.352356 3 1 0 -0.374364 2.506810 -0.341694 4 6 0 0.912560 0.794008 -0.369072 5 6 0 2.127403 1.437129 -0.328559 6 1 0 0.912937 -0.281541 -0.370315 7 1 0 3.048668 0.891657 -0.345600 8 1 0 2.199116 2.508926 -0.339006 9 6 0 -0.332568 1.302544 1.861052 10 1 0 -1.266259 1.823402 1.912014 11 1 0 -0.380468 0.231032 1.795409 12 6 0 0.868487 1.969383 1.947254 13 6 0 2.098835 1.357449 1.869829 14 1 0 0.843450 3.041783 2.025310 15 1 0 3.006789 1.921427 1.928889 16 1 0 2.196302 0.289367 1.808134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070051 0.000000 3 H 1.074075 1.826471 0.000000 4 C 1.375038 2.138839 2.142572 0.000000 5 C 2.430806 3.395900 2.720888 1.375168 0.000000 6 H 2.104187 2.437149 3.071297 1.075550 2.104874 7 H 3.395847 4.272730 3.784955 2.138467 1.070775 8 H 2.723173 3.786692 2.573482 2.144078 1.074245 9 C 2.199993 2.421586 2.510796 2.604305 3.296052 10 H 2.475041 2.449550 2.518278 3.318171 4.084888 11 H 2.448123 2.399759 3.121925 2.583378 3.500760 12 C 2.620362 3.291185 2.659472 2.597848 2.654710 13 C 3.261427 4.024695 3.511208 2.595648 2.200017 14 H 3.076776 3.815472 2.715139 3.284864 3.124764 15 H 4.039540 4.916082 4.114659 3.307188 2.470614 16 H 3.486137 4.089914 4.018351 2.577379 2.426430 6 7 8 9 10 6 H 0.000000 7 H 2.436873 0.000000 8 H 3.072774 1.826839 0.000000 9 C 3.006594 4.058435 3.564412 0.000000 10 H 3.793245 4.958181 4.188777 1.070360 0.000000 11 H 2.574099 4.096256 4.049541 1.074589 1.825888 12 C 3.231062 3.342433 2.699753 1.376458 2.140021 13 C 3.018425 2.455050 2.492972 2.432038 3.397462 14 H 4.097357 3.886804 2.777006 2.105932 2.438884 15 H 3.810987 2.497094 2.478072 3.396898 4.274205 16 H 2.592026 2.393293 3.088149 2.724795 3.788586 11 12 13 14 15 11 H 0.000000 12 C 2.145882 0.000000 13 C 2.724206 1.376304 0.000000 14 H 3.074272 1.075528 2.106453 0.000000 15 H 3.787976 2.138919 1.070486 2.438141 0.000000 16 H 2.577461 2.145903 1.074293 3.074601 1.826223 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 0.670330 -1.465013 0.270668 2 1 0 1.474683 -1.940472 -0.250835 3 1 0 0.799793 -1.312592 1.325961 4 6 0 -0.499642 -1.126164 -0.367357 5 6 0 -1.559009 -0.496463 0.242811 6 1 0 -0.567733 -1.314592 -1.424082 7 1 0 -2.445665 -0.242067 -0.300957 8 1 0 -1.561918 -0.290681 1.297157 9 6 0 1.547863 0.479966 -0.265021 10 1 0 2.457660 0.246942 0.248437 11 1 0 1.499157 0.215064 -1.305307 12 6 0 0.520513 1.149532 0.360176 13 6 0 -0.677713 1.460304 -0.241395 14 1 0 0.641100 1.396897 1.399902 15 1 0 -1.452997 1.971402 0.291195 16 1 0 -0.858132 1.257125 -1.280758 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4581902 4.1070591 2.5079614 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 232.1841269687 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) = -231.582316394 A.U. after 13 cycles Convg = 0.9204D-08 -V/T = 2.0012 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 0.006840397 -0.008390227 0.031743369 2 1 -0.001111560 -0.000759837 -0.011087719 3 1 0.000195696 -0.001997372 -0.009733008 4 6 0.000052827 -0.002691019 -0.067914214 5 6 -0.008298506 -0.006438479 0.032327035 6 1 0.000094206 -0.000299305 -0.000304755 7 1 0.000736469 -0.000415625 -0.009373579 8 1 -0.000486782 -0.002155688 -0.010412638 9 6 0.008565082 0.010002742 -0.031992727 10 1 -0.001028662 0.000318926 0.009097773 11 1 0.000087280 0.002022913 0.012772539 12 6 0.000590786 0.000323764 0.062815425 13 6 -0.006918686 0.008256262 -0.031024062 14 1 -0.000009295 0.000167779 0.000115800 15 1 0.000958220 0.000118961 0.009168125 16 1 -0.000267473 0.001936205 0.013802637 ------------------------------------------------------------------- Cartesian Forces: Max 0.067914214 RMS 0.017125513 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.011148607 RMS 0.002336704 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= -1.54D-02 DEPred=-1.31D-02 R= 1.17D+00 SS= 1.41D+00 RLast= 4.06D-01 DXNew= 5.0454D-01 1.2173D+00 Trust test= 1.17D+00 RLast= 4.06D-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)= 0.02433170 RMS(Int)= 0.00277542 Iteration 2 RMS(Cart)= 0.00159982 RMS(Int)= 0.00152546 Iteration 3 RMS(Cart)= 0.00000163 RMS(Int)= 0.00152546 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00152546 Iteration 1 RMS(Cart)= 0.00007322 RMS(Int)= 0.00029436 Iteration 2 RMS(Cart)= 0.00005872 RMS(Int)= 0.00031688 Iteration 3 RMS(Cart)= 0.00004709 RMS(Int)= 0.00036240 Iteration 4 RMS(Cart)= 0.00003776 RMS(Int)= 0.00041101 Iteration 5 RMS(Cart)= 0.00003028 RMS(Int)= 0.00045530 Iteration 6 RMS(Cart)= 0.00002428 RMS(Int)= 0.00049331 Iteration 7 RMS(Cart)= 0.00001947 RMS(Int)= 0.00052504 Iteration 8 RMS(Cart)= 0.00001561 RMS(Int)= 0.00055115 Iteration 9 RMS(Cart)= 0.00001252 RMS(Int)= 0.00057246 Iteration 10 RMS(Cart)= 0.00001004 RMS(Int)= 0.00058975 Iteration 11 RMS(Cart)= 0.00000805 RMS(Int)= 0.00060374 Iteration 12 RMS(Cart)= 0.00000646 RMS(Int)= 0.00061504 Iteration 13 RMS(Cart)= 0.00000518 RMS(Int)= 0.00062414 Iteration 14 RMS(Cart)= 0.00000415 RMS(Int)= 0.00063146 Iteration 15 RMS(Cart)= 0.00000333 RMS(Int)= 0.00063735 Iteration 16 RMS(Cart)= 0.00000267 RMS(Int)= 0.00064209 Iteration 17 RMS(Cart)= 0.00000214 RMS(Int)= 0.00064589 Iteration 18 RMS(Cart)= 0.00000172 RMS(Int)= 0.00064894 Iteration 19 RMS(Cart)= 0.00000138 RMS(Int)= 0.00065140 Iteration 20 RMS(Cart)= 0.00000110 RMS(Int)= 0.00065336 Iteration 21 RMS(Cart)= 0.00000088 RMS(Int)= 0.00065494 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02210 -0.00021 -0.00468 0.00000 -0.00439 2.01772 R2 2.02971 -0.00048 0.00525 0.00000 0.00518 2.03489 R3 2.59845 -0.00504 -0.04925 0.00000 -0.04699 2.55146 R4 4.15738 -0.00108 0.00007 0.00000 0.00000 4.15738 R5 4.67715 0.00246 0.07206 0.00000 0.07017 4.74732 R6 4.62628 -0.00109 0.01074 0.00000 0.00864 4.63492 R7 4.95177 0.00284 0.12422 0.00000 0.12222 5.07399 R8 4.57613 0.00330 0.08838 0.00000 0.08648 4.66262 R9 4.74472 -0.00180 -0.00780 0.00000 -0.00944 4.73527 R10 5.02567 0.00301 0.14598 0.00000 0.14371 5.16939 R11 2.59869 -0.00509 -0.04982 0.00000 -0.04703 2.55166 R12 2.03250 0.00030 0.00011 0.00000 0.00011 2.03261 R13 4.92142 0.00251 0.11214 0.00000 0.11023 5.03166 R14 4.88188 0.00332 0.15332 0.00000 0.15122 5.03310 R15 4.90922 0.01115 0.26750 0.00000 0.26376 5.17298 R16 4.90506 0.00315 0.12810 0.00000 0.12584 5.03091 R17 4.87054 0.00411 0.17319 0.00000 0.17083 5.04137 R18 2.02347 -0.00034 -0.00579 0.00000 -0.00560 2.01787 R19 2.03003 -0.00092 0.00176 0.00000 0.00211 2.03213 R20 5.01668 0.00193 0.09811 0.00000 0.09643 5.11311 R21 4.15743 -0.00097 0.00007 0.00000 0.00000 4.15743 R22 4.66878 0.00261 0.07373 0.00000 0.07237 4.74116 R23 4.58529 -0.00061 0.02056 0.00000 0.01857 4.60386 R24 4.63937 0.00242 0.06925 0.00000 0.06779 4.70716 R25 5.10179 0.00227 0.12872 0.00000 0.12638 5.22817 R26 4.71103 -0.00134 0.00292 0.00000 0.00102 4.71205 R27 2.02269 0.00002 -0.00251 0.00000 -0.00219 2.02050 R28 2.03068 -0.00105 0.00610 0.00000 0.00609 2.03677 R29 2.60113 -0.00489 -0.04380 0.00000 -0.04101 2.56012 R30 2.60084 -0.00488 -0.04559 0.00000 -0.04343 2.55741 R31 2.03245 0.00018 0.00003 0.00000 0.00003 2.03249 R32 2.02292 -0.00017 -0.00687 0.00000 -0.00666 2.01626 R33 2.03012 -0.00131 0.00175 0.00000 0.00145 2.03157 A1 2.03901 -0.00083 -0.02511 0.00000 -0.02675 2.01226 A2 2.12110 -0.00064 0.00542 0.00000 0.00051 2.12161 A3 1.32857 0.00226 0.04584 0.00000 0.04522 1.37379 A4 1.30436 0.00208 0.03652 0.00000 0.03677 1.34113 A5 2.09783 0.00083 0.02240 0.00000 0.02226 2.12009 A6 2.12173 0.00119 0.01702 0.00000 0.01363 2.13536 A7 1.39349 -0.00037 -0.00645 0.00000 -0.00668 1.38681 A8 2.08782 -0.00054 -0.00779 0.00000 -0.00918 2.07864 A9 2.02620 0.00253 0.05390 0.00000 0.05489 2.08109 A10 0.75983 -0.00049 -0.01400 0.00000 -0.01423 0.74560 A11 0.86511 -0.00176 -0.02848 0.00000 -0.02777 0.83734 A12 0.87186 -0.00113 -0.01671 0.00000 -0.01704 0.85483 A13 2.16812 -0.00166 -0.00160 0.00000 -0.00985 2.15827 A14 2.05621 0.00068 -0.00181 0.00000 -0.00325 2.05296 A15 1.85606 -0.00398 -0.06837 0.00000 -0.06866 1.78741 A16 2.10675 -0.00442 -0.08041 0.00000 -0.07975 2.02700 A17 2.05713 0.00070 -0.00003 0.00000 -0.00152 2.05562 A18 1.88159 -0.00427 -0.07730 0.00000 -0.07772 1.80387 A19 2.11694 -0.00455 -0.08510 0.00000 -0.08476 2.03218 A20 1.76851 0.00119 0.01112 0.00000 0.01053 1.77904 A21 1.35228 0.00164 0.02141 0.00000 0.02044 1.37273 A22 2.04146 0.00005 -0.01868 0.00000 -0.01741 2.02405 A23 1.79047 0.00103 0.00774 0.00000 0.00712 1.79759 A24 1.37454 0.00159 0.02048 0.00000 0.01938 1.39392 A25 0.97338 -0.00315 -0.04627 0.00000 -0.04492 0.92846 A26 1.10739 -0.00319 -0.04549 0.00000 -0.04368 1.06370 A27 0.85403 -0.00223 -0.04191 0.00000 -0.03958 0.81445 A28 1.10779 -0.00314 -0.04429 0.00000 -0.04262 1.06517 A29 1.04589 -0.00303 -0.03719 0.00000 -0.03555 1.01034 A30 0.85508 -0.00236 -0.04544 0.00000 -0.04267 0.81241 A31 2.11924 -0.00081 0.00104 0.00000 -0.00400 2.11524 A32 2.12385 0.00117 0.02053 0.00000 0.01687 2.14072 A33 2.01865 0.00273 0.05983 0.00000 0.06086 2.07951 A34 2.03831 -0.00068 -0.02514 0.00000 -0.02721 2.01110 A35 2.12208 0.00049 0.01550 0.00000 0.01546 2.13754 A36 1.37776 0.00182 0.03719 0.00000 0.03675 1.41451 A37 1.31669 0.00174 0.03009 0.00000 0.03044 1.34712 A38 1.35876 0.00002 0.00080 0.00000 0.00019 1.35895 A39 2.06987 -0.00034 -0.00364 0.00000 -0.00538 2.06449 A40 0.85818 -0.00171 -0.02768 0.00000 -0.02717 0.83101 A41 0.86767 -0.00113 -0.01634 0.00000 -0.01665 0.85103 A42 0.76411 -0.00063 -0.01604 0.00000 -0.01630 0.74781 A43 0.75785 -0.00042 -0.01190 0.00000 -0.01227 0.74558 A44 0.87635 -0.00183 -0.03048 0.00000 -0.02977 0.84658 A45 1.37482 0.00187 0.03883 0.00000 0.03801 1.41283 A46 1.32627 0.00018 0.00047 0.00000 0.00029 1.32656 A47 2.04991 0.00257 0.05706 0.00000 0.05786 2.10777 A48 0.86368 -0.00093 -0.01569 0.00000 -0.01603 0.84765 A49 1.36316 0.00153 0.03120 0.00000 0.03102 1.39418 A50 2.00857 0.00020 0.00445 0.00000 0.00274 2.01131 A51 2.15658 0.00038 0.01456 0.00000 0.01413 2.17071 A52 2.03672 -0.00066 -0.03025 0.00000 -0.03236 2.00437 A53 2.12049 -0.00092 0.00351 0.00000 -0.00110 2.11939 A54 2.12444 0.00128 0.02372 0.00000 0.01933 2.14377 A55 0.95773 -0.00298 -0.04394 0.00000 -0.04300 0.91474 A56 1.07433 -0.00280 -0.04018 0.00000 -0.03881 1.03552 A57 1.83397 -0.00386 -0.06689 0.00000 -0.06727 1.76670 A58 1.82978 0.00104 0.00913 0.00000 0.00854 1.83832 A59 0.83921 -0.00203 -0.04197 0.00000 -0.03958 0.79963 A60 1.07503 -0.00273 -0.04033 0.00000 -0.03920 1.03583 A61 1.00165 -0.00254 -0.03162 0.00000 -0.03053 0.97112 A62 2.04789 -0.00384 -0.07262 0.00000 -0.07246 1.97543 A63 1.42032 0.00138 0.01958 0.00000 0.01849 1.43881 A64 0.83252 -0.00200 -0.03898 0.00000 -0.03697 0.79555 A65 2.11324 -0.00017 -0.02061 0.00000 -0.01944 2.09380 A66 1.83690 -0.00400 -0.07075 0.00000 -0.07155 1.76535 A67 1.84748 0.00095 0.00753 0.00000 0.00699 1.85447 A68 2.06445 -0.00416 -0.07912 0.00000 -0.07898 1.98547 A69 1.44412 0.00130 0.01682 0.00000 0.01586 1.45998 A70 2.16652 -0.00196 -0.00537 0.00000 -0.01320 2.15332 A71 2.05701 0.00085 0.00037 0.00000 -0.00098 2.05603 A72 2.05807 0.00086 0.00184 0.00000 0.00078 2.05885 A73 0.87273 -0.00190 -0.03167 0.00000 -0.03098 0.84175 A74 0.86898 -0.00115 -0.01849 0.00000 -0.01860 0.85039 A75 2.15266 0.00040 0.01477 0.00000 0.01478 2.16744 A76 0.75616 -0.00049 -0.01276 0.00000 -0.01299 0.74317 A77 2.07257 0.00224 0.04817 0.00000 0.04883 2.12140 A78 1.39143 0.00190 0.03959 0.00000 0.03927 1.43070 A79 1.29163 0.00044 0.00729 0.00000 0.00715 1.29878 A80 1.34018 0.00175 0.03394 0.00000 0.03398 1.37416 A81 1.98743 0.00029 0.00787 0.00000 0.00648 1.99391 A82 2.11867 -0.00100 -0.00014 0.00000 -0.00446 2.11421 A83 2.12514 0.00126 0.02303 0.00000 0.01894 2.14408 A84 2.03758 -0.00058 -0.02648 0.00000 -0.02881 2.00877 D1 -3.12358 0.00113 0.03175 0.00000 0.03195 -3.09163 D2 -0.04650 -0.00411 -0.10027 0.00000 -0.10144 -0.14794 D3 -2.04134 -0.00296 -0.05938 0.00000 -0.06184 -2.10317 D4 -1.67422 -0.00410 -0.08020 0.00000 -0.08014 -1.75436 D5 0.07558 0.00703 0.15878 0.00000 0.16156 0.23714 D6 -3.13052 0.00179 0.02676 0.00000 0.02816 -3.10236 D7 1.15783 0.00294 0.06765 0.00000 0.06777 1.22559 D8 1.52494 0.00180 0.04683 0.00000 0.04946 1.57440 D9 -1.56567 0.00522 0.12387 0.00000 0.12548 -1.44018 D10 1.51141 -0.00002 -0.00815 0.00000 -0.00792 1.50350 D11 -0.48342 0.00113 0.03275 0.00000 0.03169 -0.45173 D12 -0.11631 -0.00001 0.01192 0.00000 0.01339 -0.10292 D13 2.53597 0.00055 0.01014 0.00000 0.01095 2.54692 D14 2.99227 0.00089 0.00949 0.00000 0.01087 3.00314 D15 2.08560 0.00101 0.03471 0.00000 0.03474 2.12033 D16 -2.01660 0.00056 0.00660 0.00000 0.00700 -2.00960 D17 3.07061 0.00035 0.01015 0.00000 0.01074 3.08135 D18 -2.75628 0.00068 0.00949 0.00000 0.01066 -2.74562 D19 2.62023 0.00081 0.03472 0.00000 0.03452 2.65476 D20 -1.48197 0.00036 0.00660 0.00000 0.00679 -1.47518 D21 2.05607 -0.00032 0.00859 0.00000 0.00940 2.06547 D22 2.51237 0.00002 0.00793 0.00000 0.00932 2.52169 D23 1.60570 0.00014 0.03316 0.00000 0.03318 1.63888 D24 -2.49650 -0.00031 0.00504 0.00000 0.00545 -2.49106 D25 1.98385 0.00129 0.00687 0.00000 0.00549 1.98934 D26 3.12800 -0.00128 -0.03107 0.00000 -0.03158 3.09642 D27 -0.07990 -0.00725 -0.16321 0.00000 -0.16645 -0.24635 D28 1.51308 -0.00493 -0.11579 0.00000 -0.11714 1.39594 D29 0.05095 0.00396 0.10102 0.00000 0.10207 0.15302 D30 3.12623 -0.00201 -0.03113 0.00000 -0.03280 3.09343 D31 -1.56397 0.00032 0.01630 0.00000 0.01651 -1.54746 D32 2.03674 0.00281 0.05844 0.00000 0.06093 2.09767 D33 -1.17116 -0.00316 -0.07371 0.00000 -0.07394 -1.24510 D34 0.42182 -0.00084 -0.02628 0.00000 -0.02463 0.39719 D35 1.65614 0.00402 0.08188 0.00000 0.08118 1.73732 D36 -1.55175 -0.00195 -0.05027 0.00000 -0.05370 -1.60545 D37 0.04123 0.00037 -0.00285 0.00000 -0.00438 0.03684 D38 2.60166 0.00104 0.03924 0.00000 0.03876 2.64042 D39 1.59140 0.00031 0.03405 0.00000 0.03395 1.62535 D40 2.05964 0.00140 0.04455 0.00000 0.04425 2.10390 D41 -1.51029 0.00049 0.00834 0.00000 0.00844 -1.50184 D42 -2.52054 -0.00024 0.00315 0.00000 0.00363 -2.51691 D43 -2.05230 0.00085 0.01365 0.00000 0.01394 -2.03837 D44 3.06921 0.00037 0.01126 0.00000 0.01205 3.08126 D45 2.05895 -0.00036 0.00606 0.00000 0.00723 2.06619 D46 2.52719 0.00073 0.01657 0.00000 0.01754 2.54473 D47 -2.75280 0.00054 0.00779 0.00000 0.00918 -2.74362 D48 2.52013 -0.00019 0.00260 0.00000 0.00437 2.52450 D49 2.98837 0.00090 0.01310 0.00000 0.01467 3.00304 D50 0.99928 -0.00092 -0.00197 0.00000 0.00023 0.99951 D51 -2.43448 -0.00047 0.00466 0.00000 0.00516 -2.42932 D52 2.44089 0.00037 -0.00761 0.00000 -0.00776 2.43313 D53 -3.11640 -0.00007 -0.00133 0.00000 -0.00142 -3.11781 D54 -1.73621 -0.00093 0.01272 0.00000 0.01363 -1.72258 D55 3.13916 -0.00009 0.00046 0.00000 0.00071 3.13987 D56 -2.41812 -0.00053 0.00673 0.00000 0.00705 -2.41107 D57 3.09966 0.00019 0.00341 0.00000 0.00325 3.10291 D58 1.69184 0.00103 -0.00886 0.00000 -0.00967 1.68218 D59 2.41774 0.00059 -0.00259 0.00000 -0.00332 2.41442 D60 -2.61082 -0.00103 -0.03866 0.00000 -0.03849 -2.64931 D61 -1.60358 -0.00029 -0.03317 0.00000 -0.03312 -1.63669 D62 -2.02034 -0.00138 -0.04290 0.00000 -0.04272 -2.06306 D63 1.50273 -0.00046 -0.00748 0.00000 -0.00779 1.49495 D64 2.50998 0.00028 -0.00199 0.00000 -0.00241 2.50757 D65 2.09322 -0.00081 -0.01172 0.00000 -0.01202 2.08120 D66 -3.11801 -0.00020 -0.00648 0.00000 -0.00697 -3.12498 D67 -2.11076 0.00054 -0.00099 0.00000 -0.00160 -2.11236 D68 -2.52752 -0.00055 -0.01072 0.00000 -0.01120 -2.53872 D69 2.70557 -0.00049 -0.00549 0.00000 -0.00659 2.69899 D70 -2.57037 0.00025 0.00000 0.00000 -0.00121 -2.57158 D71 -2.98713 -0.00084 -0.00973 0.00000 -0.01082 -2.99795 D72 -2.52500 -0.00049 -0.00842 0.00000 -0.00925 -2.53425 D73 -2.98815 -0.00082 -0.00643 0.00000 -0.00801 -2.99616 D74 -2.03126 -0.00123 -0.04102 0.00000 -0.04087 -2.07212 D75 2.06133 -0.00055 -0.00605 0.00000 -0.00656 2.05476 D76 -3.11859 -0.00018 -0.00593 0.00000 -0.00625 -3.12484 D77 2.70145 -0.00051 -0.00394 0.00000 -0.00501 2.69644 D78 -2.62484 -0.00092 -0.03853 0.00000 -0.03787 -2.66271 D79 1.46774 -0.00024 -0.00356 0.00000 -0.00356 1.46418 D80 -2.09281 0.00031 -0.00742 0.00000 -0.00803 -2.10084 D81 -2.55595 -0.00002 -0.00543 0.00000 -0.00679 -2.56274 D82 -1.59906 -0.00043 -0.04002 0.00000 -0.03964 -1.63871 D83 2.49352 0.00024 -0.00505 0.00000 -0.00534 2.48818 D84 1.93076 0.00162 0.01181 0.00000 0.01029 1.94106 D85 1.00180 -0.00074 0.00002 0.00000 0.00174 1.00354 D86 -0.46731 0.00093 0.03331 0.00000 0.03198 -0.43532 D87 -0.10689 -0.00002 0.01555 0.00000 0.01641 -0.09049 D88 -1.49350 0.00460 0.11620 0.00000 0.11707 -1.37643 D89 1.58634 -0.00033 -0.01033 0.00000 -0.01037 1.57597 D90 -2.09908 -0.00265 -0.05447 0.00000 -0.05688 -2.15596 D91 -1.73866 -0.00360 -0.07223 0.00000 -0.07246 -1.81113 D92 -3.12527 0.00102 0.02842 0.00000 0.02820 -3.09706 D93 -0.04543 -0.00391 -0.09811 0.00000 -0.09924 -0.14467 D94 1.10387 0.00341 0.08012 0.00000 0.08080 1.18468 D95 1.46429 0.00246 0.06236 0.00000 0.06522 1.52951 D96 0.07768 0.00708 0.16301 0.00000 0.16589 0.24357 D97 -3.12566 0.00215 0.03648 0.00000 0.03845 -3.08722 D98 0.40918 -0.00068 -0.02701 0.00000 -0.02594 0.38325 D99 2.07650 0.00272 0.05612 0.00000 0.05795 2.13445 D100 -1.13159 -0.00326 -0.07639 0.00000 -0.07706 -1.20865 D101 0.03335 0.00034 -0.00630 0.00000 -0.00776 0.02560 D102 1.70067 0.00374 0.07682 0.00000 0.07613 1.77680 D103 -1.50742 -0.00224 -0.05568 0.00000 -0.05888 -1.56630 D104 1.45933 -0.00462 -0.11695 0.00000 -0.11774 1.34159 D105 3.12665 -0.00122 -0.03382 0.00000 -0.03386 3.09279 D106 -0.08145 -0.00720 -0.16633 0.00000 -0.16886 -0.25031 D107 -1.62047 0.00031 0.00965 0.00000 0.00995 -1.61053 D108 0.04685 0.00371 0.09278 0.00000 0.09383 0.14068 D109 3.12193 -0.00227 -0.03973 0.00000 -0.04117 3.08076 Item Value Threshold Converged? Maximum Force 0.011501 0.000450 NO RMS Force 0.002337 0.000300 NO Maximum Displacement 0.150088 0.001800 NO RMS Displacement 0.025259 0.001200 NO Predicted change in Energy=-1.759254D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.281138 1.411026 -0.338580 2 1 0 -1.201075 0.871863 -0.393954 3 1 0 -0.374288 2.483542 -0.362473 4 6 0 0.911304 0.786899 -0.445893 5 6 0 2.099406 1.417335 -0.326640 6 1 0 0.912718 -0.288704 -0.449738 7 1 0 3.019433 0.877765 -0.378000 8 1 0 2.193724 2.488114 -0.357191 9 6 0 -0.305930 1.327531 1.859688 10 1 0 -1.240611 1.839971 1.943181 11 1 0 -0.380513 0.252992 1.821231 12 6 0 0.872407 1.976735 2.019117 13 6 0 2.077618 1.378760 1.872930 14 1 0 0.847704 3.049123 2.097680 15 1 0 2.983857 1.934574 1.963524 16 1 0 2.198818 0.311008 1.841656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.067731 0.000000 3 H 1.076818 1.811651 0.000000 4 C 1.350174 2.114725 2.130330 0.000000 5 C 2.380583 3.345930 2.693928 1.350281 0.000000 6 H 2.080079 2.412084 3.057670 1.075610 2.081814 7 H 3.343604 4.220542 3.754478 2.111178 1.067812 8 H 2.699149 3.760090 2.568021 2.132276 1.075359 9 C 2.199993 2.467351 2.505799 2.662638 3.251728 10 H 2.512173 2.530019 2.545729 3.383396 4.060347 11 H 2.452693 2.442001 3.121531 2.663400 3.481242 12 C 2.685038 3.367935 2.735521 2.737425 2.705740 13 C 3.233505 4.018152 3.497058 2.662241 2.200016 14 H 3.145315 3.891812 2.804550 3.404624 3.179122 15 H 4.029141 4.919423 4.121743 3.379042 2.508912 16 H 3.480467 4.107528 4.024793 2.667778 2.436257 6 7 8 9 10 6 H 0.000000 7 H 2.409158 0.000000 8 H 3.059453 1.809821 0.000000 9 C 3.070955 4.033308 3.536916 0.000000 10 H 3.859293 4.945876 4.184071 1.069202 0.000000 11 H 2.668929 4.097144 4.045737 1.077810 1.809182 12 C 3.350982 3.400533 2.766627 1.354756 2.118801 13 C 3.087428 2.490923 2.493510 2.384136 3.350865 14 H 4.199363 3.944641 2.855327 2.085999 2.418052 15 H 3.880260 2.569211 2.513252 3.346937 4.225576 16 H 2.695216 2.433412 3.094308 2.703222 3.765329 11 12 13 14 15 11 H 0.000000 12 C 2.140154 0.000000 13 C 2.704152 1.353321 0.000000 14 H 3.066478 1.075545 2.086460 0.000000 15 H 3.763902 2.112602 1.066961 2.413166 0.000000 16 H 2.580065 2.136704 1.075063 3.064038 1.807514 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 -0.974675 -1.265022 0.267625 2 1 0 -1.056120 -2.201752 -0.238293 3 1 0 -0.773249 -1.328395 1.323537 4 6 0 -1.310839 -0.104666 -0.335315 5 6 0 -1.172389 1.107217 0.243848 6 1 0 -1.531826 -0.135091 -1.387539 7 1 0 -1.412805 2.003437 -0.284557 8 1 0 -0.994397 1.229951 1.297248 9 6 0 1.154880 -1.106874 -0.261479 10 1 0 1.422460 -2.015776 0.233992 11 1 0 0.907072 -1.215879 -1.304736 12 6 0 1.337171 0.099220 0.327989 13 6 0 0.967238 1.269783 -0.241580 14 1 0 1.632451 0.112652 1.362120 15 1 0 1.087610 2.196325 0.273625 16 1 0 0.710481 1.356584 -1.281918 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6209442 3.9406353 2.4730732 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 232.3707203099 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) = -231.599911407 A.U. after 14 cycles Convg = 0.4180D-08 -V/T = 2.0004 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 -0.023011360 0.010687125 0.027869551 2 1 -0.003155149 -0.002154184 -0.008111342 3 1 0.002251866 -0.003323548 -0.007256587 4 6 -0.000139085 -0.021442618 -0.037402255 5 6 0.021676267 0.010571095 0.027351280 6 1 0.000256820 -0.000922657 -0.002665319 7 1 0.003472482 -0.001954596 -0.006652658 8 1 -0.002671171 -0.002339877 -0.007611961 9 6 -0.019711017 -0.008133199 -0.027825407 10 1 -0.002336525 0.001774459 0.006324143 11 1 0.003091703 0.003963124 0.009733531 12 6 -0.001523104 0.016163866 0.034513821 13 6 0.020651135 -0.007629902 -0.027038696 14 1 0.000071062 0.000469947 0.001977237 15 1 0.004025790 0.002240486 0.006548716 16 1 -0.002949715 0.002030479 0.010245947 ------------------------------------------------------------------- Cartesian Forces: Max 0.037402255 RMS 0.013807392 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.014959368 RMS 0.002880096 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 --- 0.01573 0.01935 0.01956 0.02793 0.02957 Eigenvalues --- 0.03568 0.03885 0.03977 0.04009 0.04144 Eigenvalues --- 0.04625 0.04799 0.05065 0.05130 0.05321 Eigenvalues --- 0.05813 0.06073 0.06098 0.06409 0.06494 Eigenvalues --- 0.07065 0.07803 0.09154 0.09516 0.09897 Eigenvalues --- 0.10619 0.25704 0.25939 0.26426 0.26729 Eigenvalues --- 0.27975 0.28683 0.29752 0.29906 0.32203 Eigenvalues --- 0.32516 0.32848 0.36526 0.36541 0.39353 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-1.31737663D-02 EMin= 1.57264806D-02 Quartic linear search produced a step of 0.50120. Iteration 1 RMS(Cart)= 0.02227927 RMS(Int)= 0.00190879 Iteration 2 RMS(Cart)= 0.00103667 RMS(Int)= 0.00115757 Iteration 3 RMS(Cart)= 0.00000066 RMS(Int)= 0.00115757 Iteration 1 RMS(Cart)= 0.00001119 RMS(Int)= 0.00004389 Iteration 2 RMS(Cart)= 0.00000893 RMS(Int)= 0.00004730 Iteration 3 RMS(Cart)= 0.00000712 RMS(Int)= 0.00005413 Iteration 4 RMS(Cart)= 0.00000569 RMS(Int)= 0.00006138 Iteration 5 RMS(Cart)= 0.00000454 RMS(Int)= 0.00006794 Iteration 6 RMS(Cart)= 0.00000362 RMS(Int)= 0.00007354 Iteration 7 RMS(Cart)= 0.00000289 RMS(Int)= 0.00007820 Iteration 8 RMS(Cart)= 0.00000231 RMS(Int)= 0.00008200 Iteration 9 RMS(Cart)= 0.00000184 RMS(Int)= 0.00008509 Iteration 10 RMS(Cart)= 0.00000147 RMS(Int)= 0.00008759 Iteration 11 RMS(Cart)= 0.00000117 RMS(Int)= 0.00008960 Iteration 12 RMS(Cart)= 0.00000094 RMS(Int)= 0.00009121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01772 0.00383 -0.00220 0.01062 0.00864 2.02636 R2 2.03489 -0.00229 0.00260 -0.00934 -0.00727 2.02762 R3 2.55146 0.01484 -0.02355 0.05878 0.03638 2.58784 R4 4.15738 -0.00410 0.00000 0.00000 0.00000 4.15739 R5 4.74732 -0.00105 0.03517 0.02732 0.06165 4.80897 R6 4.63492 -0.00084 0.00433 0.02218 0.02580 4.66072 R7 5.07399 0.00563 0.06126 0.07221 0.13256 5.20655 R8 4.66262 0.00014 0.04334 0.03958 0.08216 4.74478 R9 4.73527 -0.00119 -0.00473 0.01338 0.00813 4.74340 R10 5.16939 0.00381 0.07203 0.07681 0.14917 5.31855 R11 2.55166 0.01496 -0.02357 0.05848 0.03640 2.58806 R12 2.03261 0.00093 0.00006 0.00297 0.00302 2.03563 R13 5.03166 0.00578 0.05525 0.07265 0.12716 5.15882 R14 5.03310 0.00375 0.07579 0.08011 0.15681 5.18991 R15 5.17298 0.00621 0.13220 0.10684 0.23906 5.41205 R16 5.03091 0.00617 0.06307 0.07678 0.13901 5.16991 R17 5.04137 0.00460 0.08562 0.08753 0.17384 5.21521 R18 2.01787 0.00419 -0.00281 0.01147 0.00880 2.02667 R19 2.03213 -0.00198 0.00106 -0.00672 -0.00596 2.02618 R20 5.11311 0.00576 0.04833 0.06851 0.11592 5.22903 R21 4.15743 -0.00423 0.00000 0.00000 0.00000 4.15743 R22 4.74116 -0.00050 0.03627 0.03128 0.06705 4.80821 R23 4.60386 -0.00031 0.00931 0.02744 0.03600 4.63986 R24 4.70716 -0.00041 0.03398 0.03162 0.06502 4.77219 R25 5.22817 0.00372 0.06334 0.07153 0.13529 5.36345 R26 4.71205 -0.00131 0.00051 0.01604 0.01613 4.72818 R27 2.02050 0.00362 -0.00110 0.00867 0.00779 2.02829 R28 2.03677 -0.00313 0.00305 -0.01070 -0.00818 2.02859 R29 2.56012 0.01270 -0.02055 0.05036 0.03105 2.59117 R30 2.55741 0.01353 -0.02177 0.05393 0.03292 2.59032 R31 2.03249 0.00061 0.00002 0.00196 0.00197 2.03446 R32 2.01626 0.00487 -0.00334 0.01354 0.01033 2.02659 R33 2.03157 -0.00205 0.00073 -0.00608 -0.00603 2.02555 A1 2.01226 0.00338 -0.01341 0.00922 -0.00605 2.00621 A2 2.12161 0.00026 0.00026 0.00045 -0.00357 2.11804 A3 1.37379 0.00065 0.02266 0.01880 0.04122 1.41500 A4 1.34113 0.00280 0.01843 0.02482 0.04377 1.38490 A5 2.12009 0.00335 0.01115 0.02130 0.03202 2.15211 A6 2.13536 -0.00426 0.00683 -0.01823 -0.01456 2.12080 A7 1.38681 0.00266 -0.00335 0.01368 0.01063 1.39744 A8 2.07864 0.00193 -0.00460 0.00692 0.00185 2.08049 A9 2.08109 0.00135 0.02751 0.01756 0.04520 2.12629 A10 0.74560 0.00112 -0.00713 -0.00189 -0.00948 0.73612 A11 0.83734 0.00283 -0.01392 0.00254 -0.01150 0.82584 A12 0.85483 0.00030 -0.00854 -0.00694 -0.01626 0.83857 A13 2.15827 0.00065 -0.00494 0.00355 -0.00827 2.15000 A14 2.05296 -0.00047 -0.00163 -0.00447 -0.00694 2.04602 A15 1.78741 0.00092 -0.03441 -0.01228 -0.04686 1.74055 A16 2.02700 -0.00103 -0.03997 -0.02642 -0.06594 1.96106 A17 2.05562 -0.00053 -0.00076 -0.00560 -0.00724 2.04838 A18 1.80387 0.00073 -0.03895 -0.01470 -0.05380 1.75007 A19 2.03218 -0.00130 -0.04248 -0.02852 -0.07067 1.96151 A20 1.77904 0.00082 0.00528 0.00843 0.01311 1.79214 A21 1.37273 0.00171 0.01025 0.01615 0.02560 1.39833 A22 2.02405 0.00149 -0.00873 0.00345 -0.00505 2.01900 A23 1.79759 0.00078 0.00357 0.00700 0.00997 1.80756 A24 1.39392 0.00143 0.00971 0.01381 0.02271 1.41664 A25 0.92846 0.00424 -0.02251 0.00710 -0.01548 0.91298 A26 1.06370 0.00223 -0.02189 -0.00353 -0.02514 1.03856 A27 0.81445 -0.00003 -0.01984 -0.01320 -0.03202 0.78243 A28 1.06517 0.00211 -0.02136 -0.00401 -0.02515 1.04001 A29 1.01034 0.00112 -0.01782 -0.00797 -0.02565 0.98469 A30 0.81241 0.00025 -0.02138 -0.01224 -0.03240 0.78002 A31 2.11524 0.00045 -0.00200 0.00224 -0.00399 2.11125 A32 2.14072 -0.00446 0.00846 -0.02100 -0.01594 2.12478 A33 2.07951 0.00179 0.03050 0.02030 0.05095 2.13046 A34 2.01110 0.00338 -0.01364 0.00985 -0.00585 2.00525 A35 2.13754 0.00312 0.00775 0.01780 0.02518 2.16272 A36 1.41451 0.00008 0.01842 0.01232 0.03058 1.44509 A37 1.34712 0.00241 0.01525 0.02141 0.03715 1.38427 A38 1.35895 0.00253 0.00009 0.01575 0.01602 1.37497 A39 2.06449 0.00222 -0.00270 0.00910 0.00587 2.07036 A40 0.83101 0.00322 -0.01362 0.00466 -0.00916 0.82186 A41 0.85103 0.00060 -0.00834 -0.00541 -0.01449 0.83654 A42 0.74781 0.00144 -0.00817 -0.00124 -0.00989 0.73793 A43 0.74558 0.00123 -0.00615 -0.00177 -0.00851 0.73707 A44 0.84658 0.00319 -0.01492 0.00318 -0.01182 0.83476 A45 1.41283 0.00005 0.01905 0.01332 0.03198 1.44481 A46 1.32656 0.00303 0.00015 0.01884 0.01945 1.34601 A47 2.10777 0.00175 0.02900 0.01877 0.04782 2.15560 A48 0.84765 0.00102 -0.00803 -0.00305 -0.01188 0.83577 A49 1.39418 0.00201 0.01555 0.01801 0.03372 1.42790 A50 2.01131 0.00238 0.00137 0.01263 0.01349 2.02480 A51 2.17071 0.00322 0.00708 0.01728 0.02375 2.19445 A52 2.00437 0.00349 -0.01622 0.01066 -0.00771 1.99666 A53 2.11939 0.00040 -0.00055 0.00186 -0.00266 2.11673 A54 2.14377 -0.00458 0.00969 -0.02178 -0.01617 2.12761 A55 0.91474 0.00482 -0.02155 0.00996 -0.01186 0.90287 A56 1.03552 0.00283 -0.01945 0.00027 -0.01916 1.01636 A57 1.76670 0.00162 -0.03371 -0.00829 -0.04228 1.72442 A58 1.83832 0.00028 0.00428 0.00472 0.00854 1.84686 A59 0.79963 0.00062 -0.01984 -0.00968 -0.02850 0.77113 A60 1.03583 0.00283 -0.01965 0.00079 -0.01894 1.01689 A61 0.97112 0.00183 -0.01530 -0.00229 -0.01780 0.95332 A62 1.97543 -0.00029 -0.03632 -0.02036 -0.05658 1.91885 A63 1.43881 0.00107 0.00927 0.01242 0.02091 1.45972 A64 0.79555 0.00067 -0.01853 -0.00921 -0.02699 0.76856 A65 2.09380 0.00134 -0.00975 0.00158 -0.00792 2.08587 A66 1.76535 0.00154 -0.03586 -0.00942 -0.04581 1.71954 A67 1.85447 0.00035 0.00350 0.00445 0.00750 1.86197 A68 1.98547 -0.00036 -0.03958 -0.02237 -0.06191 1.92357 A69 1.45998 0.00100 0.00795 0.01081 0.01812 1.47810 A70 2.15332 0.00108 -0.00661 0.00581 -0.00711 2.14621 A71 2.05603 -0.00067 -0.00049 -0.00564 -0.00693 2.04910 A72 2.05885 -0.00068 0.00039 -0.00597 -0.00627 2.05258 A73 0.84175 0.00332 -0.01553 0.00397 -0.01170 0.83005 A74 0.85039 0.00103 -0.00932 -0.00400 -0.01401 0.83638 A75 2.16744 0.00323 0.00741 0.01754 0.02449 2.19193 A76 0.74317 0.00140 -0.00651 -0.00059 -0.00760 0.73557 A77 2.12140 0.00169 0.02447 0.01679 0.04123 2.16263 A78 1.43070 -0.00010 0.01968 0.01184 0.03142 1.46211 A79 1.29878 0.00304 0.00358 0.02090 0.02491 1.32369 A80 1.37416 0.00214 0.01703 0.02064 0.03788 1.41204 A81 1.99391 0.00270 0.00325 0.01542 0.01825 2.01216 A82 2.11421 0.00068 -0.00224 0.00360 -0.00230 2.11190 A83 2.14408 -0.00465 0.00949 -0.02203 -0.01647 2.12761 A84 2.00877 0.00329 -0.01444 0.00911 -0.00759 2.00118 D1 -3.09163 0.00016 0.01602 0.00661 0.02202 -3.06960 D2 -0.14794 -0.00205 -0.05084 -0.03316 -0.08395 -0.23189 D3 -2.10317 -0.00339 -0.03099 -0.03162 -0.06332 -2.16649 D4 -1.75436 -0.00303 -0.04017 -0.03368 -0.07327 -1.82763 D5 0.23714 0.00391 0.08097 0.06246 0.14284 0.37998 D6 -3.10236 0.00169 0.01411 0.02270 0.03687 -3.06550 D7 1.22559 0.00035 0.03397 0.02423 0.05750 1.28309 D8 1.57440 0.00072 0.02479 0.02217 0.04755 1.62195 D9 -1.44018 0.00209 0.06289 0.04338 0.10647 -1.33371 D10 1.50350 -0.00013 -0.00397 0.00361 0.00050 1.50400 D11 -0.45173 -0.00147 0.01588 0.00515 0.02113 -0.43060 D12 -0.10292 -0.00110 0.00671 0.00309 0.01118 -0.09174 D13 2.54692 -0.00084 0.00549 -0.00321 0.00304 2.54997 D14 3.00314 -0.00224 0.00545 -0.00982 -0.00323 2.99991 D15 2.12033 0.00006 0.01741 0.00905 0.02682 2.14715 D16 -2.00960 0.00015 0.00351 0.00054 0.00438 -2.00522 D17 3.08135 -0.00055 0.00538 0.00113 0.00710 3.08845 D18 -2.74562 -0.00194 0.00534 -0.00549 0.00083 -2.74479 D19 2.65476 0.00036 0.01730 0.01338 0.03088 2.68563 D20 -1.47518 0.00045 0.00340 0.00487 0.00844 -1.46674 D21 2.06547 -0.00067 0.00471 0.00139 0.00671 2.07218 D22 2.52169 -0.00207 0.00467 -0.00522 0.00044 2.52212 D23 1.63888 0.00023 0.01663 0.01364 0.03048 1.66936 D24 -2.49106 0.00032 0.00273 0.00513 0.00804 -2.48301 D25 1.98934 0.00309 0.00275 0.01187 0.01346 2.00280 D26 3.09642 -0.00035 -0.01583 -0.00891 -0.02426 3.07216 D27 -0.24635 -0.00386 -0.08342 -0.06279 -0.14571 -0.39206 D28 1.39594 -0.00197 -0.05871 -0.04064 -0.09938 1.29656 D29 0.15302 0.00186 0.05116 0.03079 0.08182 0.23483 D30 3.09343 -0.00165 -0.01644 -0.02309 -0.03963 3.05380 D31 -1.54746 0.00024 0.00827 -0.00094 0.00669 -1.54077 D32 2.09767 0.00309 0.03054 0.02880 0.06022 2.15789 D33 -1.24510 -0.00042 -0.03706 -0.02507 -0.06123 -1.30633 D34 0.39719 0.00148 -0.01234 -0.00293 -0.01490 0.38229 D35 1.73732 0.00300 0.04069 0.03274 0.07249 1.80981 D36 -1.60545 -0.00050 -0.02691 -0.02114 -0.04896 -1.65441 D37 0.03684 0.00139 -0.00220 0.00100 -0.00263 0.03421 D38 2.64042 0.00008 0.01943 0.01251 0.03192 2.67234 D39 1.62535 0.00040 0.01701 0.01509 0.03232 1.65767 D40 2.10390 0.00017 0.02218 0.01168 0.03404 2.13793 D41 -1.50184 0.00012 0.00423 0.00392 0.00816 -1.49369 D42 -2.51691 0.00045 0.00182 0.00649 0.00855 -2.50836 D43 -2.03837 0.00022 0.00698 0.00308 0.01027 -2.02810 D44 3.08126 -0.00075 0.00604 0.00044 0.00712 3.08838 D45 2.06619 -0.00043 0.00363 0.00302 0.00751 2.07370 D46 2.54473 -0.00066 0.00879 -0.00039 0.00923 2.55397 D47 -2.74362 -0.00200 0.00460 -0.00587 -0.00021 -2.74383 D48 2.52450 -0.00168 0.00219 -0.00329 0.00018 2.52468 D49 3.00304 -0.00190 0.00735 -0.00670 0.00190 3.00494 D50 0.99951 -0.00391 0.00011 -0.01794 -0.01601 0.98350 D51 -2.42932 0.00098 0.00259 0.00608 0.00883 -2.42049 D52 2.43313 -0.00091 -0.00389 -0.00604 -0.00993 2.42320 D53 -3.11781 -0.00001 -0.00071 -0.00138 -0.00215 -3.11996 D54 -1.72258 0.00185 0.00683 0.01190 0.01905 -1.70353 D55 3.13987 -0.00004 0.00035 -0.00022 0.00029 3.14016 D56 -2.41107 0.00086 0.00353 0.00444 0.00807 -2.40300 D57 3.10291 0.00023 0.00163 0.00329 0.00483 3.10774 D58 1.68218 -0.00166 -0.00484 -0.00883 -0.01393 1.66824 D59 2.41442 -0.00076 -0.00166 -0.00417 -0.00615 2.40827 D60 -2.64931 -0.00008 -0.01929 -0.01191 -0.03137 -2.68068 D61 -1.63669 -0.00018 -0.01660 -0.01263 -0.02944 -1.66613 D62 -2.06306 -0.00034 -0.02141 -0.01361 -0.03523 -2.09829 D63 1.49495 -0.00026 -0.00390 -0.00474 -0.00879 1.48615 D64 2.50757 -0.00037 -0.00121 -0.00546 -0.00686 2.50071 D65 2.08120 -0.00052 -0.00602 -0.00644 -0.01265 2.06855 D66 -3.12498 0.00089 -0.00349 0.00191 -0.00212 -3.12709 D67 -2.11236 0.00078 -0.00080 0.00119 -0.00018 -2.11254 D68 -2.53872 0.00063 -0.00561 0.00021 -0.00598 -2.54470 D69 2.69899 0.00228 -0.00330 0.00854 0.00430 2.70329 D70 -2.57158 0.00217 -0.00061 0.00782 0.00623 -2.56535 D71 -2.99795 0.00202 -0.00542 0.00684 0.00044 -2.99750 D72 -2.53425 0.00070 -0.00464 0.00073 -0.00471 -2.53896 D73 -2.99616 0.00221 -0.00401 0.00898 0.00362 -2.99254 D74 -2.07212 -0.00022 -0.02048 -0.01295 -0.03368 -2.10580 D75 2.05476 -0.00035 -0.00329 -0.00398 -0.00769 2.04708 D76 -3.12484 0.00051 -0.00313 0.00008 -0.00348 -3.12832 D77 2.69644 0.00203 -0.00251 0.00833 0.00485 2.70129 D78 -2.66271 -0.00040 -0.01898 -0.01360 -0.03245 -2.69515 D79 1.46418 -0.00054 -0.00178 -0.00463 -0.00646 1.45772 D80 -2.10084 0.00074 -0.00402 -0.00100 -0.00557 -2.10641 D81 -2.56274 0.00225 -0.00340 0.00725 0.00276 -2.55998 D82 -1.63871 -0.00018 -0.01987 -0.01468 -0.03454 -1.67324 D83 2.48818 -0.00032 -0.00268 -0.00571 -0.00855 2.47963 D84 1.94106 0.00327 0.00516 0.01669 0.02045 1.96151 D85 1.00354 -0.00383 0.00087 -0.01559 -0.01336 0.99018 D86 -0.43532 -0.00158 0.01603 0.00569 0.02156 -0.41376 D87 -0.09049 -0.00112 0.00822 0.00437 0.01348 -0.07700 D88 -1.37643 0.00136 0.05868 0.03911 0.09793 -1.27850 D89 1.57597 -0.00042 -0.00520 0.00213 -0.00232 1.57365 D90 -2.15596 -0.00317 -0.02851 -0.02704 -0.05645 -2.21241 D91 -1.81113 -0.00271 -0.03632 -0.02836 -0.06452 -1.87565 D92 -3.09706 -0.00023 0.01413 0.00638 0.01992 -3.07715 D93 -0.14467 -0.00201 -0.04974 -0.03060 -0.08033 -0.22499 D94 1.18468 0.00080 0.04050 0.03004 0.06977 1.25444 D95 1.52951 0.00126 0.03269 0.02872 0.06169 1.59120 D96 0.24357 0.00374 0.08314 0.06345 0.14613 0.38971 D97 -3.08722 0.00196 0.01927 0.02648 0.04589 -3.04133 D98 0.38325 0.00139 -0.01300 -0.00443 -0.01742 0.36583 D99 2.13445 0.00298 0.02904 0.02673 0.05638 2.19083 D100 -1.20865 -0.00089 -0.03862 -0.02979 -0.06768 -1.27633 D101 0.02560 0.00111 -0.00389 -0.00088 -0.00612 0.01948 D102 1.77680 0.00269 0.03815 0.03029 0.06768 1.84448 D103 -1.56630 -0.00117 -0.02951 -0.02623 -0.05638 -1.62268 D104 1.34159 -0.00151 -0.05901 -0.03889 -0.09798 1.24361 D105 3.09279 0.00008 -0.01697 -0.00772 -0.02418 3.06861 D106 -0.25031 -0.00378 -0.08463 -0.06425 -0.14824 -0.39855 D107 -1.61053 0.00028 0.00499 -0.00190 0.00253 -1.60800 D108 0.14068 0.00187 0.04703 0.02927 0.07632 0.21700 D109 3.08076 -0.00200 -0.02064 -0.02725 -0.04774 3.03302 Item Value Threshold Converged? Maximum Force 0.014100 0.000450 NO RMS Force 0.002755 0.000300 NO Maximum Displacement 0.143333 0.001800 NO RMS Displacement 0.022634 0.001200 NO Predicted change in Energy=-9.611660D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.297906 1.396176 -0.341295 2 1 0 -1.220522 0.857523 -0.433297 3 1 0 -0.390852 2.464133 -0.387123 4 6 0 0.910218 0.774788 -0.513444 5 6 0 2.111183 1.405446 -0.324779 6 1 0 0.913140 -0.302349 -0.525587 7 1 0 3.035643 0.868185 -0.407916 8 1 0 2.202747 2.472342 -0.379356 9 6 0 -0.316406 1.344109 1.858006 10 1 0 -1.254369 1.853233 1.972201 11 1 0 -0.390878 0.273227 1.852608 12 6 0 0.874199 1.986594 2.081231 13 6 0 2.092341 1.392811 1.875120 14 1 0 0.850108 3.059640 2.165108 15 1 0 3.003618 1.945123 1.996053 16 1 0 2.211171 0.327552 1.879008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072302 0.000000 3 H 1.072973 1.808779 0.000000 4 C 1.369424 2.133852 2.136031 0.000000 5 C 2.409164 3.378203 2.717514 1.369541 0.000000 6 H 2.094179 2.430296 3.061534 1.077209 2.095757 7 H 3.375761 4.256254 3.779993 2.130091 1.072468 8 H 2.722654 3.785409 2.593623 2.137826 1.072207 9 C 2.199994 2.510829 2.510099 2.729928 3.265195 10 H 2.544796 2.603653 2.585590 3.467984 4.099216 11 H 2.466347 2.501015 3.133124 2.746382 3.504746 12 C 2.755187 3.462010 2.814458 2.863932 2.767082 13 C 3.259722 4.073129 3.525864 2.735800 2.200015 14 H 3.219799 3.986043 2.899741 3.521194 3.244411 15 H 4.082230 4.992793 4.179872 3.471251 2.544396 16 H 3.516699 4.171827 4.058430 2.759769 2.455307 6 7 8 9 10 6 H 0.000000 7 H 2.426729 0.000000 8 H 3.063230 1.807720 0.000000 9 C 3.147082 4.073959 3.553143 0.000000 10 H 3.947604 5.003947 4.226673 1.073323 0.000000 11 H 2.772645 4.147890 4.067512 1.073482 1.804533 12 C 3.469334 3.481168 2.838217 1.371188 2.135527 13 C 3.166619 2.525333 2.502046 2.409300 3.379627 14 H 4.306598 4.024859 2.940892 2.097168 2.433404 15 H 3.972392 2.634367 2.561625 3.376809 4.259046 16 H 2.804235 2.490394 3.114547 2.724422 3.787658 11 12 13 14 15 11 H 0.000000 12 C 2.142035 0.000000 13 C 2.724032 1.370740 0.000000 14 H 3.066236 1.076590 2.098941 0.000000 15 H 3.786610 2.131525 1.072427 2.430706 0.000000 16 H 2.602750 2.140282 1.071874 3.065722 1.805051 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 1.049244 -1.222155 -0.266605 2 1 0 1.228260 -2.155789 0.229493 3 1 0 0.860616 -1.298334 -1.320116 4 6 0 1.386926 -0.029592 0.315707 5 6 0 1.101877 1.186348 -0.246324 6 1 0 1.631471 -0.045075 1.364677 7 1 0 1.326189 2.099145 0.270081 8 1 0 0.927435 1.294340 -1.298720 9 6 0 -1.086491 -1.183539 0.259820 10 1 0 -1.335435 -2.109486 -0.222541 11 1 0 -0.852153 -1.276096 1.303316 12 6 0 -1.408127 0.023156 -0.306390 13 6 0 -1.042967 1.225300 0.241731 14 1 0 -1.722420 0.019303 -1.336074 15 1 0 -1.253501 2.148593 -0.261563 16 1 0 -0.813228 1.326290 1.283813 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5583996 3.7883854 2.3841822 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 229.5229902246 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) = -231.611020228 A.U. after 13 cycles Convg = 0.6206D-08 -V/T = 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008088745 0.003196259 0.020835406 2 1 0.000205852 -0.001219449 -0.005338150 3 1 0.001795814 -0.000219374 -0.004370760 4 6 -0.000308826 -0.008473705 -0.010989050 5 6 0.007562552 0.003136697 0.019954949 6 1 0.000222475 0.000311273 -0.004166977 7 1 0.000091351 -0.000954289 -0.004374347 8 1 -0.002119709 0.000281421 -0.004532934 9 6 -0.008186310 -0.002717810 -0.019730832 10 1 0.000717106 0.001337785 0.003962708 11 1 0.002652588 0.000623929 0.005932991 12 6 -0.000730406 0.006640916 0.009049682 13 6 0.008356577 -0.002232768 -0.019644328 14 1 0.000178585 -0.000335843 0.003051112 15 1 0.000066552 0.001117931 0.004087094 16 1 -0.002415456 -0.000492973 0.006273438 ------------------------------------------------------------------- Cartesian Forces: Max 0.020835406 RMS 0.007169334 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004814976 RMS 0.001199401 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 DE= -1.11D-02 DEPred=-9.61D-03 R= 1.16D+00 SS= 1.41D+00 RLast= 7.40D-01 DXNew= 8.4853D-01 2.2193D+00 Trust test= 1.16D+00 RLast= 7.40D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01345 0.01885 0.01898 0.02670 0.02787 Eigenvalues --- 0.03509 0.03928 0.03929 0.03994 0.04165 Eigenvalues --- 0.04606 0.04829 0.04921 0.05265 0.05341 Eigenvalues --- 0.05921 0.06023 0.06347 0.06357 0.06541 Eigenvalues --- 0.07213 0.07663 0.09314 0.09625 0.09871 Eigenvalues --- 0.10823 0.25921 0.26154 0.26504 0.26700 Eigenvalues --- 0.27959 0.28485 0.29354 0.29698 0.32235 Eigenvalues --- 0.32691 0.33027 0.35945 0.36541 0.36705 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-1.35152704D-03 EMin= 1.34548643D-02 Quartic linear search produced a step of 0.72439. Iteration 1 RMS(Cart)= 0.02026119 RMS(Int)= 0.00130545 Iteration 2 RMS(Cart)= 0.00050882 RMS(Int)= 0.00115272 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00115272 Iteration 1 RMS(Cart)= 0.00002545 RMS(Int)= 0.00009818 Iteration 2 RMS(Cart)= 0.00002020 RMS(Int)= 0.00010591 Iteration 3 RMS(Cart)= 0.00001603 RMS(Int)= 0.00012131 Iteration 4 RMS(Cart)= 0.00001273 RMS(Int)= 0.00013751 Iteration 5 RMS(Cart)= 0.00001010 RMS(Int)= 0.00015209 Iteration 6 RMS(Cart)= 0.00000802 RMS(Int)= 0.00016445 Iteration 7 RMS(Cart)= 0.00000637 RMS(Int)= 0.00017465 Iteration 8 RMS(Cart)= 0.00000505 RMS(Int)= 0.00018296 Iteration 9 RMS(Cart)= 0.00000401 RMS(Int)= 0.00018966 Iteration 10 RMS(Cart)= 0.00000318 RMS(Int)= 0.00019505 Iteration 11 RMS(Cart)= 0.00000253 RMS(Int)= 0.00019936 Iteration 12 RMS(Cart)= 0.00000201 RMS(Int)= 0.00020280 Iteration 13 RMS(Cart)= 0.00000159 RMS(Int)= 0.00020555 Iteration 14 RMS(Cart)= 0.00000126 RMS(Int)= 0.00020774 Iteration 15 RMS(Cart)= 0.00000100 RMS(Int)= 0.00020948 Iteration 16 RMS(Cart)= 0.00000080 RMS(Int)= 0.00021087 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02636 0.00103 0.00626 -0.00129 0.00512 2.03147 R2 2.02762 -0.00003 -0.00526 0.00407 -0.00173 2.02589 R3 2.58784 0.00466 0.02635 -0.00843 0.01797 2.60581 R4 4.15739 -0.00319 0.00000 0.00000 -0.00007 4.15732 R5 4.80897 -0.00090 0.04466 0.01719 0.06181 4.87078 R6 4.66072 -0.00044 0.01869 0.02976 0.04840 4.70912 R7 5.20655 0.00056 0.09603 -0.00529 0.09040 5.29695 R8 4.74478 -0.00034 0.05952 0.02325 0.08281 4.82759 R9 4.74340 -0.00070 0.00589 0.02227 0.02817 4.77157 R10 5.31855 0.00077 0.10806 0.01065 0.12046 5.43901 R11 2.58806 0.00481 0.02636 -0.00807 0.01857 2.60662 R12 2.03563 -0.00026 0.00219 -0.00273 -0.00054 2.03509 R13 5.15882 0.00092 0.09211 0.00234 0.09417 5.25298 R14 5.18991 0.00105 0.11359 0.02264 0.13889 5.32880 R15 5.41205 0.00177 0.17317 0.00765 0.18241 5.59446 R16 5.16991 0.00108 0.10069 0.00162 0.10207 5.27198 R17 5.21521 0.00147 0.12592 0.02304 0.15143 5.36664 R18 2.02667 0.00118 0.00637 -0.00153 0.00493 2.03160 R19 2.02618 0.00015 -0.00431 0.00450 -0.00026 2.02592 R20 5.22903 0.00067 0.08397 -0.00595 0.07749 5.30652 R21 4.15743 -0.00323 0.00000 0.00000 -0.00006 4.15737 R22 4.80821 -0.00068 0.04857 0.01760 0.06626 4.87447 R23 4.63986 -0.00010 0.02608 0.03236 0.05825 4.69810 R24 4.77219 -0.00065 0.04710 0.01846 0.06559 4.83777 R25 5.36345 0.00073 0.09800 0.00644 0.10649 5.46994 R26 4.72818 -0.00074 0.01169 0.02235 0.03438 4.76256 R27 2.02829 0.00083 0.00564 -0.00245 0.00328 2.03157 R28 2.02859 -0.00067 -0.00592 0.00372 -0.00278 2.02580 R29 2.59117 0.00430 0.02249 -0.00571 0.01667 2.60784 R30 2.59032 0.00465 0.02384 -0.00563 0.01777 2.60809 R31 2.03446 -0.00010 0.00143 -0.00145 -0.00002 2.03443 R32 2.02659 0.00130 0.00748 -0.00253 0.00502 2.03161 R33 2.02555 0.00000 -0.00437 0.00506 0.00003 2.02558 A1 2.00621 0.00150 -0.00438 0.00850 0.00120 2.00742 A2 2.11804 -0.00060 -0.00259 -0.01352 -0.02020 2.09785 A3 1.41500 0.00119 0.02986 0.01945 0.04963 1.46463 A4 1.38490 0.00168 0.03171 0.01359 0.04640 1.43130 A5 2.15211 0.00200 0.02319 0.01279 0.03582 2.18793 A6 2.12080 -0.00170 -0.01055 -0.00313 -0.01704 2.10376 A7 1.39744 0.00143 0.00770 0.01072 0.01910 1.41653 A8 2.08049 0.00136 0.00134 0.00992 0.01123 2.09171 A9 2.12629 0.00066 0.03274 0.00081 0.03343 2.15972 A10 0.73612 0.00061 -0.00687 -0.00051 -0.00810 0.72803 A11 0.82584 0.00087 -0.00833 -0.00530 -0.01418 0.81166 A12 0.83857 0.00019 -0.01178 -0.00342 -0.01617 0.82240 A13 2.15000 -0.00024 -0.00599 -0.00777 -0.01884 2.13116 A14 2.04602 0.00010 -0.00503 0.00552 0.00032 2.04634 A15 1.74055 0.00006 -0.03394 -0.00578 -0.03994 1.70061 A16 1.96106 -0.00072 -0.04777 -0.00965 -0.05726 1.90379 A17 2.04838 0.00004 -0.00524 0.00449 -0.00087 2.04751 A18 1.75007 0.00002 -0.03897 -0.00612 -0.04526 1.70481 A19 1.96151 -0.00084 -0.05119 -0.00991 -0.06095 1.90057 A20 1.79214 0.00094 0.00949 0.01280 0.02185 1.81399 A21 1.39833 0.00109 0.01854 0.01264 0.03085 1.42918 A22 2.01900 0.00128 -0.00366 0.01424 0.01035 2.02935 A23 1.80756 0.00092 0.00722 0.01165 0.01843 1.82599 A24 1.41664 0.00093 0.01645 0.01097 0.02720 1.44383 A25 0.91298 0.00149 -0.01121 -0.00429 -0.01617 0.89681 A26 1.03856 0.00063 -0.01821 -0.00860 -0.02715 1.01141 A27 0.78243 -0.00002 -0.02320 -0.00412 -0.02708 0.75535 A28 1.04001 0.00057 -0.01822 -0.00895 -0.02753 1.01249 A29 0.98469 -0.00015 -0.01858 -0.01463 -0.03345 0.95124 A30 0.78002 0.00013 -0.02347 -0.00373 -0.02688 0.75314 A31 2.11125 -0.00043 -0.00289 -0.01100 -0.01779 2.09346 A32 2.12478 -0.00185 -0.01155 -0.00503 -0.02000 2.10479 A33 2.13046 0.00079 0.03690 0.00033 0.03713 2.16758 A34 2.00525 0.00149 -0.00424 0.00846 0.00139 2.00664 A35 2.16272 0.00186 0.01824 0.01041 0.02843 2.19114 A36 1.44509 0.00086 0.02215 0.01503 0.03751 1.48260 A37 1.38427 0.00147 0.02691 0.01229 0.04005 1.42432 A38 1.37497 0.00142 0.01161 0.01268 0.02493 1.39990 A39 2.07036 0.00151 0.00425 0.01039 0.01467 2.08503 A40 0.82186 0.00104 -0.00663 -0.00484 -0.01206 0.80979 A41 0.83654 0.00035 -0.01049 -0.00298 -0.01443 0.82211 A42 0.73793 0.00074 -0.00716 -0.00116 -0.00902 0.72891 A43 0.73707 0.00064 -0.00617 -0.00108 -0.00808 0.72899 A44 0.83476 0.00090 -0.00856 -0.00717 -0.01627 0.81849 A45 1.44481 0.00095 0.02317 0.01697 0.04031 1.48512 A46 1.34601 0.00182 0.01409 0.01586 0.03097 1.37698 A47 2.15560 0.00058 0.03464 -0.00398 0.03045 2.18605 A48 0.83577 0.00046 -0.00861 -0.00354 -0.01313 0.82264 A49 1.42790 0.00123 0.02443 0.00931 0.03443 1.46233 A50 2.02480 0.00177 0.00977 0.01466 0.02464 2.04945 A51 2.19445 0.00180 0.01720 0.00813 0.02499 2.21944 A52 1.99666 0.00186 -0.00558 0.01191 0.00325 1.99991 A53 2.11673 -0.00058 -0.00193 -0.01262 -0.01801 2.09872 A54 2.12761 -0.00210 -0.01171 -0.00658 -0.02239 2.10522 A55 0.90287 0.00160 -0.00859 -0.00408 -0.01352 0.88935 A56 1.01636 0.00087 -0.01388 -0.00683 -0.02128 0.99508 A57 1.72442 0.00031 -0.03063 -0.00357 -0.03460 1.68982 A58 1.84686 0.00061 0.00619 0.00945 0.01545 1.86231 A59 0.77113 0.00027 -0.02065 -0.00292 -0.02339 0.74774 A60 1.01689 0.00088 -0.01372 -0.00651 -0.02085 0.99604 A61 0.95332 0.00026 -0.01289 -0.01083 -0.02432 0.92900 A62 1.91885 -0.00034 -0.04099 -0.00487 -0.04600 1.87285 A63 1.45972 0.00067 0.01515 0.00901 0.02385 1.48358 A64 0.76856 0.00030 -0.01955 -0.00288 -0.02246 0.74610 A65 2.08587 0.00099 -0.00574 0.00937 0.00352 2.08939 A66 1.71954 0.00030 -0.03318 -0.00320 -0.03696 1.68258 A67 1.86197 0.00061 0.00544 0.00795 0.01321 1.87518 A68 1.92357 -0.00035 -0.04484 -0.00525 -0.05033 1.87323 A69 1.47810 0.00060 0.01312 0.00705 0.02007 1.49817 A70 2.14621 -0.00007 -0.00515 -0.00659 -0.01616 2.13005 A71 2.04910 0.00003 -0.00502 0.00550 0.00032 2.04942 A72 2.05258 -0.00004 -0.00454 0.00384 -0.00083 2.05175 A73 0.83005 0.00100 -0.00847 -0.00608 -0.01514 0.81491 A74 0.83638 0.00048 -0.01015 -0.00376 -0.01482 0.82156 A75 2.19193 0.00181 0.01774 0.00860 0.02599 2.21793 A76 0.73557 0.00073 -0.00551 -0.00065 -0.00691 0.72866 A77 2.16263 0.00059 0.02986 -0.00380 0.02584 2.18847 A78 1.46211 0.00082 0.02276 0.01489 0.03800 1.50011 A79 1.32369 0.00184 0.01805 0.01776 0.03668 1.36038 A80 1.41204 0.00130 0.02744 0.01147 0.03944 1.45148 A81 2.01216 0.00192 0.01322 0.01628 0.02961 2.04177 A82 2.11190 -0.00038 -0.00167 -0.01106 -0.01600 2.09590 A83 2.12761 -0.00212 -0.01193 -0.00586 -0.02183 2.10578 A84 2.00118 0.00168 -0.00550 0.00928 0.00066 2.00184 D1 -3.06960 -0.00064 0.01595 -0.01228 0.00319 -3.06641 D2 -0.23189 -0.00106 -0.06081 -0.00281 -0.06264 -0.29453 D3 -2.16649 -0.00223 -0.04587 -0.01517 -0.06023 -2.22672 D4 -1.82763 -0.00183 -0.05308 -0.01328 -0.06511 -1.89274 D5 0.37998 0.00225 0.10347 0.01834 0.11941 0.49939 D6 -3.06550 0.00184 0.02671 0.02781 0.05358 -3.01192 D7 1.28309 0.00067 0.04165 0.01545 0.05599 1.33908 D8 1.62195 0.00106 0.03444 0.01735 0.05111 1.67306 D9 -1.33371 0.00104 0.07713 0.00528 0.08181 -1.25191 D10 1.50400 0.00062 0.00036 0.01475 0.01598 1.51997 D11 -0.43060 -0.00055 0.01531 0.00239 0.01839 -0.41221 D12 -0.09174 -0.00015 0.00810 0.00428 0.01351 -0.07823 D13 2.54997 -0.00064 0.00220 -0.00826 -0.00549 2.54448 D14 2.99991 -0.00080 -0.00234 -0.00459 -0.00614 2.99377 D15 2.14715 -0.00037 0.01943 -0.01193 0.00796 2.15511 D16 -2.00522 -0.00006 0.00317 -0.00584 -0.00248 -2.00770 D17 3.08845 -0.00024 0.00515 0.00070 0.00630 3.09475 D18 -2.74479 -0.00040 0.00060 0.00437 0.00565 -2.73914 D19 2.68563 0.00002 0.02237 -0.00297 0.01975 2.70539 D20 -1.46674 0.00033 0.00611 0.00312 0.00931 -1.45742 D21 2.07218 -0.00060 0.00486 -0.00295 0.00239 2.07456 D22 2.52212 -0.00076 0.00032 0.00073 0.00174 2.52386 D23 1.66936 -0.00033 0.02208 -0.00661 0.01584 1.68520 D24 -2.48301 -0.00002 0.00583 -0.00052 0.00540 -2.47761 D25 2.00280 0.00143 0.00975 0.00575 0.01455 2.01735 D26 3.07216 0.00048 -0.01757 0.01009 -0.00688 3.06528 D27 -0.39206 -0.00218 -0.10555 -0.01678 -0.11973 -0.51179 D28 1.29656 -0.00098 -0.07199 -0.00271 -0.07393 1.22263 D29 0.23483 0.00088 0.05927 0.00044 0.05880 0.29364 D30 3.05380 -0.00177 -0.02871 -0.02643 -0.05404 2.99975 D31 -1.54077 -0.00057 0.00485 -0.01236 -0.00825 -1.54902 D32 2.15789 0.00203 0.04362 0.01361 0.05676 2.21465 D33 -1.30633 -0.00062 -0.04435 -0.01326 -0.05609 -1.36242 D34 0.38229 0.00057 -0.01080 0.00081 -0.01029 0.37200 D35 1.80981 0.00177 0.05251 0.01232 0.06347 1.87329 D36 -1.65441 -0.00088 -0.03546 -0.01455 -0.04937 -1.70378 D37 0.03421 0.00031 -0.00191 -0.00048 -0.00358 0.03063 D38 2.67234 0.00000 0.02312 -0.00105 0.02233 2.69467 D39 1.65767 -0.00025 0.02341 -0.00487 0.01903 1.67669 D40 2.13793 -0.00036 0.02465 -0.01055 0.01452 2.15245 D41 -1.49369 0.00037 0.00591 0.00599 0.01173 -1.48195 D42 -2.50836 0.00013 0.00619 0.00217 0.00843 -2.49993 D43 -2.02810 0.00002 0.00744 -0.00351 0.00393 -2.02417 D44 3.08838 -0.00028 0.00516 0.00134 0.00695 3.09533 D45 2.07370 -0.00052 0.00544 -0.00248 0.00365 2.07736 D46 2.55397 -0.00063 0.00669 -0.00816 -0.00086 2.55311 D47 -2.74383 -0.00039 -0.00015 0.00503 0.00550 -2.73833 D48 2.52468 -0.00063 0.00013 0.00121 0.00220 2.52688 D49 3.00494 -0.00075 0.00138 -0.00447 -0.00231 3.00263 D50 0.98350 -0.00229 -0.01159 -0.01415 -0.02413 0.95937 D51 -2.42049 -0.00003 0.00639 -0.00672 -0.00027 -2.42077 D52 2.42320 0.00005 -0.00719 0.00641 -0.00080 2.42240 D53 -3.11996 -0.00004 -0.00156 -0.00224 -0.00384 -3.12380 D54 -1.70353 -0.00016 0.01380 -0.01431 -0.00033 -1.70386 D55 3.14016 -0.00009 0.00021 -0.00117 -0.00086 3.13930 D56 -2.40300 -0.00017 0.00585 -0.00982 -0.00390 -2.40690 D57 3.10774 0.00018 0.00350 0.00323 0.00666 3.11439 D58 1.66824 0.00026 -0.01009 0.01636 0.00613 1.67437 D59 2.40827 0.00017 -0.00445 0.00771 0.00309 2.41136 D60 -2.68068 0.00003 -0.02272 0.00214 -0.02101 -2.70169 D61 -1.66613 0.00035 -0.02132 0.00614 -0.01565 -1.68178 D62 -2.09829 0.00022 -0.02552 0.00698 -0.01892 -2.11721 D63 1.48615 -0.00041 -0.00637 -0.00567 -0.01206 1.47409 D64 2.50071 -0.00010 -0.00497 -0.00166 -0.00670 2.49400 D65 2.06855 -0.00023 -0.00917 -0.00083 -0.00997 2.05857 D66 -3.12709 0.00034 -0.00153 0.00118 -0.00085 -3.12794 D67 -2.11254 0.00066 -0.00013 0.00518 0.00451 -2.10803 D68 -2.54470 0.00053 -0.00433 0.00602 0.00124 -2.54346 D69 2.70329 0.00056 0.00312 -0.00240 0.00007 2.70335 D70 -2.56535 0.00087 0.00452 0.00161 0.00543 -2.55992 D71 -2.99750 0.00075 0.00032 0.00244 0.00215 -2.99535 D72 -2.53896 0.00053 -0.00341 0.00581 0.00174 -2.53723 D73 -2.99254 0.00074 0.00262 0.00264 0.00427 -2.98827 D74 -2.10580 0.00027 -0.02440 0.00801 -0.01683 -2.12263 D75 2.04708 -0.00012 -0.00557 0.00046 -0.00539 2.04169 D76 -3.12832 0.00028 -0.00252 0.00210 -0.00078 -3.12910 D77 2.70129 0.00049 0.00351 -0.00106 0.00174 2.70304 D78 -2.69515 0.00001 -0.02350 0.00431 -0.01935 -2.71450 D79 1.45772 -0.00038 -0.00468 -0.00325 -0.00791 1.44981 D80 -2.10641 0.00065 -0.00404 0.00439 -0.00010 -2.10651 D81 -2.55998 0.00086 0.00200 0.00123 0.00242 -2.55756 D82 -1.67324 0.00039 -0.02502 0.00660 -0.01867 -1.69191 D83 2.47963 0.00000 -0.00619 -0.00095 -0.00723 2.47240 D84 1.96151 0.00179 0.01482 0.01107 0.02473 1.98624 D85 0.99018 -0.00200 -0.00967 -0.01141 -0.01995 0.97023 D86 -0.41376 -0.00055 0.01562 0.00199 0.01794 -0.39582 D87 -0.07700 -0.00017 0.00977 0.00379 0.01421 -0.06280 D88 -1.27850 0.00070 0.07094 -0.00014 0.07048 -1.20802 D89 1.57365 0.00037 -0.00168 0.01161 0.01068 1.58433 D90 -2.21241 -0.00189 -0.04089 -0.00881 -0.04930 -2.26171 D91 -1.87565 -0.00150 -0.04674 -0.00701 -0.05304 -1.92869 D92 -3.07715 -0.00063 0.01443 -0.01093 0.00324 -3.07391 D93 -0.22499 -0.00096 -0.05819 0.00081 -0.05657 -0.28156 D94 1.25444 0.00083 0.05054 0.01641 0.06529 1.31973 D95 1.59120 0.00122 0.04469 0.01820 0.06155 1.65275 D96 0.38971 0.00209 0.10586 0.01428 0.11783 0.50753 D97 -3.04133 0.00176 0.03324 0.02603 0.05802 -2.98331 D98 0.36583 0.00052 -0.01262 0.00166 -0.01136 0.35447 D99 2.19083 0.00185 0.04084 0.01072 0.05116 2.24199 D100 -1.27633 -0.00089 -0.04902 -0.01608 -0.06350 -1.33983 D101 0.01948 0.00021 -0.00443 0.00077 -0.00472 0.01476 D102 1.84448 0.00153 0.04903 0.00982 0.05780 1.90228 D103 -1.62268 -0.00121 -0.04084 -0.01698 -0.05686 -1.67954 D104 1.24361 -0.00071 -0.07097 0.00317 -0.06746 1.17615 D105 3.06861 0.00062 -0.01751 0.01222 -0.00494 3.06367 D106 -0.39855 -0.00212 -0.10738 -0.01458 -0.11959 -0.51814 D107 -1.60800 -0.00039 0.00183 -0.00886 -0.00775 -1.61575 D108 0.21700 0.00094 0.05529 0.00020 0.05477 0.27177 D109 3.03302 -0.00180 -0.03458 -0.02660 -0.05989 2.97314 Item Value Threshold Converged? Maximum Force 0.004022 0.000450 NO RMS Force 0.000998 0.000300 NO Maximum Displacement 0.137779 0.001800 NO RMS Displacement 0.020432 0.001200 NO Predicted change in Energy=-2.697078D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.302324 1.384929 -0.342324 2 1 0 -1.220162 0.841562 -0.476373 3 1 0 -0.391357 2.450668 -0.417026 4 6 0 0.909284 0.765701 -0.565978 5 6 0 2.111271 1.397158 -0.322792 6 1 0 0.914275 -0.310720 -0.598496 7 1 0 3.034133 0.858785 -0.442247 8 1 0 2.194712 2.462660 -0.406918 9 6 0 -0.317611 1.356500 1.857398 10 1 0 -1.251324 1.868554 2.004809 11 1 0 -0.384808 0.287202 1.893310 12 6 0 0.875625 1.995246 2.126868 13 6 0 2.096467 1.401973 1.877136 14 1 0 0.853341 3.067221 2.223774 15 1 0 3.005763 1.954364 2.031567 16 1 0 2.206149 0.336730 1.923835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075009 0.000000 3 H 1.072057 1.810984 0.000000 4 C 1.378934 2.132681 2.133769 0.000000 5 C 2.413705 3.380935 2.716967 1.379366 0.000000 6 H 2.102609 2.428681 3.059880 1.076923 2.103725 7 H 3.379165 4.254467 3.777394 2.130482 1.075076 8 H 2.720453 3.780761 2.586117 2.134782 1.072070 9 C 2.199959 2.554652 2.525004 2.779760 3.264100 10 H 2.577504 2.685507 2.635087 3.534609 4.116672 11 H 2.491961 2.573039 3.165167 2.819882 3.517602 12 C 2.803027 3.535559 2.878203 2.960462 2.808089 13 C 3.268102 4.105252 3.542910 2.789812 2.199983 14 H 3.278800 4.067403 2.983829 3.617021 3.294920 15 H 4.111332 5.038505 4.216912 3.543357 2.579457 16 H 3.539299 4.213723 4.086001 2.839902 2.486130 6 7 8 9 10 6 H 0.000000 7 H 2.426098 0.000000 8 H 3.060696 1.810605 0.000000 9 C 3.213811 4.095152 3.558438 0.000000 10 H 4.026941 5.037147 4.247888 1.075058 0.000000 11 H 2.873017 4.179795 4.083820 1.072009 1.806643 12 C 3.570236 3.542746 2.894570 1.380008 2.134212 13 C 3.234138 2.560040 2.520240 2.414587 3.382559 14 H 4.402205 4.091541 3.014185 2.105214 2.431946 15 H 4.052426 2.705707 2.619614 3.381211 4.258035 16 H 2.906937 2.560555 3.154698 2.722812 3.782481 11 12 13 14 15 11 H 0.000000 12 C 2.135569 0.000000 13 C 2.720239 1.380143 0.000000 14 H 3.061164 1.076577 2.106792 0.000000 15 H 3.780808 2.132660 1.075083 2.430702 0.000000 16 H 2.591610 2.135929 1.071892 3.061966 1.807686 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 1.080249 -1.200373 -0.263011 2 1 0 1.328248 -2.124271 0.227450 3 1 0 0.914150 -1.278180 -1.319261 4 6 0 1.442403 0.004032 0.302420 5 6 0 1.069636 1.213254 -0.246650 6 1 0 1.715004 -0.002557 1.344250 7 1 0 1.310806 2.130032 0.260442 8 1 0 0.913572 1.307886 -1.303070 9 6 0 -1.057371 -1.210925 0.256883 10 1 0 -1.319948 -2.138772 -0.218410 11 1 0 -0.853392 -1.289465 1.306372 12 6 0 -1.457427 -0.010316 -0.293495 13 6 0 -1.075621 1.203540 0.240896 14 1 0 -1.791867 -0.020919 -1.316752 15 1 0 -1.345545 2.119039 -0.253883 16 1 0 -0.882245 1.301936 1.290599 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5622005 3.6667909 2.3295710 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 227.8414982452 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) = -231.614145306 A.U. after 13 cycles Convg = 0.1782D-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 -0.003696552 -0.000502384 0.012985665 2 1 0.000741359 0.000527049 -0.002099709 3 1 0.000807049 0.000726806 -0.000959798 4 6 -0.000052860 -0.002248517 0.007600378 5 6 0.003560176 -0.000079865 0.012315105 6 1 0.000109874 0.000290860 -0.004356691 7 1 -0.000534996 0.000695182 -0.001752208 8 1 -0.000974001 0.000712992 -0.000951407 9 6 -0.003606340 -0.000128574 -0.011764585 10 1 0.000804619 0.000058147 0.001307885 11 1 0.001242258 -0.000683863 0.001803864 12 6 -0.000236643 0.002377679 -0.008207853 13 6 0.003592324 -0.000356708 -0.012138106 14 1 0.000126296 -0.000366839 0.002941787 15 1 -0.000670986 -0.000281090 0.001341865 16 1 -0.001211577 -0.000740875 0.001933809 ------------------------------------------------------------------- Cartesian Forces: Max 0.012985665 RMS 0.004212374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002643072 RMS 0.000699147 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 Swaping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -3.13D-03 DEPred=-2.70D-03 R= 1.16D+00 SS= 1.41D+00 RLast= 6.25D-01 DXNew= 1.4270D+00 1.8742D+00 Trust test= 1.16D+00 RLast= 6.25D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Eigenvalues --- 0.01274 0.01827 0.01863 0.02554 0.02684 Eigenvalues --- 0.03425 0.03870 0.03939 0.04015 0.04220 Eigenvalues --- 0.04506 0.04733 0.04870 0.05397 0.05448 Eigenvalues --- 0.05943 0.06046 0.06326 0.06561 0.06679 Eigenvalues --- 0.07250 0.07384 0.09402 0.09697 0.09801 Eigenvalues --- 0.10933 0.26000 0.26219 0.26457 0.26546 Eigenvalues --- 0.27799 0.28237 0.28910 0.29429 0.32107 Eigenvalues --- 0.32560 0.33265 0.35228 0.36541 0.36635 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 5 4 RFO step: Lambda=-1.40048422D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.07142 -0.07142 Iteration 1 RMS(Cart)= 0.00376354 RMS(Int)= 0.00005945 Iteration 2 RMS(Cart)= 0.00001991 RMS(Int)= 0.00005491 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005491 Iteration 1 RMS(Cart)= 0.00000204 RMS(Int)= 0.00000787 Iteration 2 RMS(Cart)= 0.00000162 RMS(Int)= 0.00000849 Iteration 3 RMS(Cart)= 0.00000128 RMS(Int)= 0.00000972 Iteration 4 RMS(Cart)= 0.00000102 RMS(Int)= 0.00001102 Iteration 5 RMS(Cart)= 0.00000081 RMS(Int)= 0.00001219 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03147 -0.00005 0.00037 -0.00089 -0.00050 2.03097 R2 2.02589 0.00089 -0.00012 0.00184 0.00171 2.02760 R3 2.60581 0.00194 0.00128 0.00302 0.00428 2.61009 R4 4.15732 -0.00264 0.00000 0.00000 0.00000 4.15732 R5 4.87078 -0.00127 0.00441 0.00645 0.01087 4.88164 R6 4.70912 -0.00055 0.00346 0.01446 0.01793 4.72706 R7 5.29695 -0.00141 0.00646 -0.01048 -0.00402 5.29293 R8 4.82759 -0.00105 0.00591 0.01016 0.01607 4.84366 R9 4.77157 -0.00072 0.00201 0.00931 0.01135 4.78291 R10 5.43901 -0.00072 0.00860 -0.00711 0.00156 5.44057 R11 2.60662 0.00198 0.00133 0.00298 0.00431 2.61093 R12 2.03509 -0.00016 -0.00004 -0.00047 -0.00051 2.03458 R13 5.25298 -0.00111 0.00673 -0.00417 0.00256 5.25554 R14 5.32880 -0.00029 0.00992 0.00446 0.01448 5.34328 R15 5.59446 -0.00158 0.01303 -0.01796 -0.00488 5.58958 R16 5.27198 -0.00116 0.00729 -0.00698 0.00030 5.27228 R17 5.36664 -0.00028 0.01081 0.00137 0.01228 5.37892 R18 2.03160 0.00004 0.00035 -0.00086 -0.00049 2.03111 R19 2.02592 0.00079 -0.00002 0.00156 0.00154 2.02746 R20 5.30652 -0.00130 0.00553 -0.00931 -0.00378 5.30274 R21 4.15737 -0.00264 0.00000 0.00000 0.00000 4.15737 R22 4.87447 -0.00128 0.00473 0.00585 0.01058 4.88505 R23 4.69810 -0.00042 0.00416 0.01579 0.01997 4.71807 R24 4.83777 -0.00114 0.00468 0.00827 0.01295 4.85073 R25 5.46994 -0.00068 0.00761 -0.00857 -0.00088 5.46906 R26 4.76256 -0.00079 0.00246 0.00925 0.01175 4.77431 R27 2.03157 0.00017 0.00023 -0.00080 -0.00055 2.03101 R28 2.02580 0.00065 -0.00020 0.00215 0.00196 2.02777 R29 2.60784 0.00178 0.00119 0.00266 0.00383 2.61167 R30 2.60809 0.00194 0.00127 0.00306 0.00430 2.61240 R31 2.03443 -0.00010 0.00000 -0.00031 -0.00031 2.03413 R32 2.03161 0.00017 0.00036 -0.00078 -0.00041 2.03121 R33 2.02558 0.00064 0.00000 0.00208 0.00210 2.02768 A1 2.00742 0.00042 0.00009 0.00243 0.00230 2.00972 A2 2.09785 -0.00012 -0.00144 -0.00010 -0.00173 2.09612 A3 1.46463 0.00073 0.00354 0.00644 0.01003 1.47466 A4 1.43130 0.00087 0.00331 0.00837 0.01176 1.44306 A5 2.18793 0.00132 0.00256 0.00841 0.01098 2.19891 A6 2.10376 -0.00088 -0.00122 -0.00538 -0.00676 2.09700 A7 1.41653 0.00076 0.00136 0.00627 0.00768 1.42421 A8 2.09171 0.00098 0.00080 0.00437 0.00514 2.09686 A9 2.15972 0.00011 0.00239 -0.00402 -0.00164 2.15808 A10 0.72803 0.00045 -0.00058 -0.00024 -0.00086 0.72717 A11 0.81166 0.00057 -0.00101 0.00078 -0.00025 0.81140 A12 0.82240 0.00043 -0.00116 -0.00010 -0.00131 0.82109 A13 2.13116 0.00022 -0.00135 0.00214 0.00064 2.13180 A14 2.04634 0.00000 0.00002 0.00208 0.00206 2.04840 A15 1.70061 0.00040 -0.00285 0.00395 0.00109 1.70170 A16 1.90379 0.00010 -0.00409 0.00149 -0.00263 1.90117 A17 2.04751 0.00001 -0.00006 0.00190 0.00181 2.04931 A18 1.70481 0.00041 -0.00323 0.00425 0.00100 1.70581 A19 1.90057 0.00014 -0.00435 0.00212 -0.00225 1.89832 A20 1.81399 0.00077 0.00156 0.01001 0.01154 1.82553 A21 1.42918 0.00058 0.00220 0.00952 0.01174 1.44092 A22 2.02935 0.00105 0.00074 0.01303 0.01374 2.04309 A23 1.82599 0.00075 0.00132 0.00922 0.01050 1.83649 A24 1.44383 0.00056 0.00194 0.00839 0.01037 1.45420 A25 0.89681 0.00096 -0.00115 0.00252 0.00133 0.89814 A26 1.01141 0.00062 -0.00194 -0.00025 -0.00222 1.00919 A27 0.75535 0.00036 -0.00193 0.00085 -0.00109 0.75426 A28 1.01249 0.00064 -0.00197 -0.00043 -0.00243 1.01005 A29 0.95124 0.00020 -0.00239 -0.00387 -0.00628 0.94495 A30 0.75314 0.00037 -0.00192 0.00115 -0.00078 0.75236 A31 2.09346 -0.00007 -0.00127 0.00098 -0.00046 2.09300 A32 2.10479 -0.00086 -0.00143 -0.00578 -0.00736 2.09742 A33 2.16758 0.00006 0.00265 -0.00528 -0.00263 2.16496 A34 2.00664 0.00038 0.00010 0.00271 0.00263 2.00927 A35 2.19114 0.00126 0.00203 0.00739 0.00942 2.20057 A36 1.48260 0.00061 0.00268 0.00419 0.00691 1.48951 A37 1.42432 0.00084 0.00286 0.00822 0.01114 1.43546 A38 1.39990 0.00078 0.00178 0.00742 0.00924 1.40914 A39 2.08503 0.00098 0.00105 0.00463 0.00563 2.09066 A40 0.80979 0.00059 -0.00086 0.00087 -0.00002 0.80977 A41 0.82211 0.00042 -0.00103 -0.00013 -0.00121 0.82089 A42 0.72891 0.00044 -0.00064 -0.00055 -0.00124 0.72767 A43 0.72899 0.00040 -0.00058 -0.00078 -0.00140 0.72758 A44 0.81849 0.00053 -0.00116 0.00017 -0.00102 0.81747 A45 1.48512 0.00060 0.00288 0.00472 0.00763 1.49274 A46 1.37698 0.00101 0.00221 0.00987 0.01214 1.38913 A47 2.18605 -0.00007 0.00217 -0.00751 -0.00534 2.18070 A48 0.82264 0.00050 -0.00094 -0.00055 -0.00154 0.82110 A49 1.46233 0.00061 0.00246 0.00537 0.00787 1.47020 A50 2.04945 0.00119 0.00176 0.00754 0.00929 2.05873 A51 2.21944 0.00114 0.00178 0.00535 0.00713 2.22657 A52 1.99991 0.00059 0.00023 0.00448 0.00450 2.00441 A53 2.09872 -0.00016 -0.00129 -0.00104 -0.00245 2.09627 A54 2.10522 -0.00097 -0.00160 -0.00543 -0.00722 2.09800 A55 0.88935 0.00102 -0.00097 0.00344 0.00244 0.89179 A56 0.99508 0.00078 -0.00152 0.00146 -0.00010 0.99498 A57 1.68982 0.00051 -0.00247 0.00536 0.00286 1.69268 A58 1.86231 0.00050 0.00110 0.00694 0.00803 1.87034 A59 0.74774 0.00046 -0.00167 0.00150 -0.00019 0.74755 A60 0.99604 0.00077 -0.00149 0.00149 -0.00003 0.99601 A61 0.92900 0.00040 -0.00174 -0.00129 -0.00306 0.92594 A62 1.87285 0.00033 -0.00329 0.00480 0.00148 1.87433 A63 1.48358 0.00026 0.00170 0.00605 0.00776 1.49134 A64 0.74610 0.00045 -0.00160 0.00143 -0.00019 0.74591 A65 2.08939 0.00074 0.00025 0.00852 0.00875 2.09814 A66 1.68258 0.00054 -0.00264 0.00638 0.00371 1.68629 A67 1.87518 0.00046 0.00094 0.00574 0.00666 1.88184 A68 1.87323 0.00036 -0.00359 0.00523 0.00160 1.87484 A69 1.49817 0.00025 0.00143 0.00477 0.00622 1.50439 A70 2.13005 0.00025 -0.00115 0.00165 0.00034 2.13040 A71 2.04942 0.00000 0.00002 0.00258 0.00257 2.05199 A72 2.05175 -0.00005 -0.00006 0.00181 0.00172 2.05347 A73 0.81491 0.00057 -0.00108 0.00086 -0.00025 0.81466 A74 0.82156 0.00050 -0.00106 -0.00038 -0.00148 0.82008 A75 2.21793 0.00115 0.00186 0.00550 0.00735 2.22527 A76 0.72866 0.00040 -0.00049 -0.00060 -0.00113 0.72753 A77 2.18847 -0.00004 0.00185 -0.00671 -0.00487 2.18360 A78 1.50011 0.00053 0.00271 0.00305 0.00580 1.50592 A79 1.36038 0.00110 0.00262 0.01120 0.01388 1.37426 A80 1.45148 0.00063 0.00282 0.00623 0.00908 1.46056 A81 2.04177 0.00127 0.00211 0.00858 0.01067 2.05244 A82 2.09590 -0.00012 -0.00114 -0.00070 -0.00197 2.09393 A83 2.10578 -0.00103 -0.00156 -0.00504 -0.00679 2.09899 A84 2.00184 0.00058 0.00005 0.00337 0.00320 2.00504 D1 -3.06641 -0.00084 0.00023 -0.01130 -0.01107 -3.07748 D2 -0.29453 -0.00013 -0.00447 0.00781 0.00340 -0.29114 D3 -2.22672 -0.00126 -0.00430 -0.00607 -0.01030 -2.23702 D4 -1.89274 -0.00084 -0.00465 -0.00363 -0.00822 -1.90096 D5 0.49939 0.00065 0.00853 -0.00361 0.00480 0.50418 D6 -3.01192 0.00136 0.00383 0.01550 0.01926 -2.99266 D7 1.33908 0.00023 0.00400 0.00162 0.00557 1.34464 D8 1.67306 0.00065 0.00365 0.00406 0.00765 1.68070 D9 -1.25191 0.00019 0.00584 -0.00527 0.00054 -1.25137 D10 1.51997 0.00090 0.00114 0.01384 0.01500 1.53498 D11 -0.41221 -0.00023 0.00131 -0.00004 0.00131 -0.41091 D12 -0.07823 0.00019 0.00096 0.00240 0.00339 -0.07485 D13 2.54448 -0.00023 -0.00039 0.00025 -0.00013 2.54434 D14 2.99377 -0.00017 -0.00044 0.00133 0.00090 2.99467 D15 2.15511 -0.00016 0.00057 -0.00357 -0.00300 2.15211 D16 -2.00770 0.00017 -0.00018 0.00293 0.00276 -2.00494 D17 3.09475 -0.00016 0.00045 -0.00174 -0.00128 3.09347 D18 -2.73914 -0.00010 0.00040 -0.00066 -0.00025 -2.73938 D19 2.70539 -0.00009 0.00141 -0.00557 -0.00415 2.70124 D20 -1.45742 0.00024 0.00067 0.00094 0.00161 -1.45581 D21 2.07456 -0.00030 0.00017 -0.00105 -0.00086 2.07370 D22 2.52386 -0.00024 0.00012 0.00003 0.00018 2.52403 D23 1.68520 -0.00023 0.00113 -0.00487 -0.00373 1.68147 D24 -2.47761 0.00010 0.00039 0.00163 0.00204 -2.47558 D25 2.01735 0.00042 0.00104 0.00230 0.00334 2.02068 D26 3.06528 0.00073 -0.00049 0.00994 0.00946 3.07474 D27 -0.51179 -0.00060 -0.00855 0.00510 -0.00333 -0.51512 D28 1.22263 -0.00014 -0.00528 0.00720 0.00196 1.22459 D29 0.29364 0.00003 0.00420 -0.00922 -0.00506 0.28857 D30 2.99975 -0.00131 -0.00386 -0.01406 -0.01785 2.98190 D31 -1.54902 -0.00085 -0.00059 -0.01195 -0.01256 -1.56158 D32 2.21465 0.00118 0.00405 0.00571 0.00971 2.22437 D33 -1.36242 -0.00016 -0.00401 0.00087 -0.00307 -1.36549 D34 0.37200 0.00030 -0.00074 0.00297 0.00222 0.37421 D35 1.87329 0.00079 0.00453 0.00376 0.00823 1.88152 D36 -1.70378 -0.00055 -0.00353 -0.00109 -0.00456 -1.70834 D37 0.03063 -0.00009 -0.00026 0.00102 0.00073 0.03137 D38 2.69467 -0.00010 0.00159 -0.00369 -0.00209 2.69258 D39 1.67669 -0.00015 0.00136 -0.00276 -0.00137 1.67532 D40 2.15245 -0.00018 0.00104 -0.00343 -0.00240 2.15005 D41 -1.48195 0.00030 0.00084 0.00296 0.00381 -1.47815 D42 -2.49993 0.00024 0.00060 0.00390 0.00452 -2.49540 D43 -2.02417 0.00021 0.00028 0.00322 0.00350 -2.02067 D44 3.09533 -0.00022 0.00050 -0.00153 -0.00102 3.09431 D45 2.07736 -0.00027 0.00026 -0.00059 -0.00030 2.07705 D46 2.55311 -0.00030 -0.00006 -0.00127 -0.00133 2.55179 D47 -2.73833 -0.00013 0.00039 -0.00016 0.00023 -2.73810 D48 2.52688 -0.00018 0.00016 0.00078 0.00095 2.52783 D49 3.00263 -0.00021 -0.00016 0.00010 -0.00007 3.00256 D50 0.95937 -0.00099 -0.00172 -0.00568 -0.00737 0.95201 D51 -2.42077 -0.00008 -0.00002 -0.00248 -0.00250 -2.42326 D52 2.42240 0.00007 -0.00006 0.00256 0.00250 2.42490 D53 -3.12380 -0.00004 -0.00027 -0.00156 -0.00184 -3.12565 D54 -1.70386 -0.00024 -0.00002 -0.00590 -0.00593 -1.70979 D55 3.13930 -0.00009 -0.00006 -0.00087 -0.00092 3.13838 D56 -2.40690 -0.00020 -0.00028 -0.00499 -0.00527 -2.41217 D57 3.11439 0.00011 0.00048 0.00278 0.00325 3.11765 D58 1.67437 0.00027 0.00044 0.00781 0.00826 1.68263 D59 2.41136 0.00016 0.00022 0.00369 0.00391 2.41527 D60 -2.70169 0.00010 -0.00150 0.00419 0.00267 -2.69902 D61 -1.68178 0.00013 -0.00112 0.00308 0.00193 -1.67985 D62 -2.11721 0.00009 -0.00135 0.00043 -0.00093 -2.11814 D63 1.47409 -0.00029 -0.00086 -0.00238 -0.00326 1.47084 D64 2.49400 -0.00026 -0.00048 -0.00350 -0.00400 2.49000 D65 2.05857 -0.00030 -0.00071 -0.00615 -0.00686 2.05172 D66 -3.12794 0.00028 -0.00006 0.00384 0.00377 -3.12417 D67 -2.10803 0.00032 0.00032 0.00273 0.00303 -2.10500 D68 -2.54346 0.00028 0.00009 0.00008 0.00017 -2.54329 D69 2.70335 0.00020 0.00000 0.00262 0.00263 2.70598 D70 -2.55992 0.00023 0.00039 0.00151 0.00188 -2.55804 D71 -2.99535 0.00019 0.00015 -0.00114 -0.00097 -2.99632 D72 -2.53723 0.00023 0.00012 -0.00099 -0.00088 -2.53811 D73 -2.98827 0.00013 0.00030 -0.00207 -0.00179 -2.99006 D74 -2.12263 0.00011 -0.00120 0.00117 -0.00005 -2.12267 D75 2.04169 -0.00027 -0.00038 -0.00631 -0.00671 2.03498 D76 -3.12910 0.00026 -0.00006 0.00446 0.00440 -3.12471 D77 2.70304 0.00016 0.00012 0.00337 0.00349 2.70653 D78 -2.71450 0.00014 -0.00138 0.00661 0.00523 -2.70927 D79 1.44981 -0.00024 -0.00057 -0.00086 -0.00143 1.44838 D80 -2.10651 0.00037 -0.00001 0.00327 0.00325 -2.10326 D81 -2.55756 0.00027 0.00017 0.00219 0.00234 -2.55522 D82 -1.69191 0.00025 -0.00133 0.00543 0.00408 -1.68783 D83 2.47240 -0.00013 -0.00052 -0.00205 -0.00258 2.46982 D84 1.98624 0.00059 0.00177 0.00419 0.00596 1.99220 D85 0.97023 -0.00091 -0.00143 -0.00639 -0.00780 0.96242 D86 -0.39582 -0.00033 0.00128 -0.00271 -0.00142 -0.39724 D87 -0.06280 0.00006 0.00101 -0.00052 0.00051 -0.06229 D88 -1.20802 -0.00007 0.00503 -0.01110 -0.00609 -1.21410 D89 1.58433 0.00055 0.00076 0.00887 0.00966 1.59398 D90 -2.26171 -0.00100 -0.00352 -0.00254 -0.00602 -2.26773 D91 -1.92869 -0.00061 -0.00379 -0.00035 -0.00410 -1.93278 D92 -3.07391 -0.00075 0.00023 -0.01093 -0.01069 -3.08459 D93 -0.28156 -0.00013 -0.00404 0.00904 0.00505 -0.27651 D94 1.31973 0.00027 0.00466 0.00160 0.00618 1.32591 D95 1.65275 0.00066 0.00440 0.00379 0.00811 1.66086 D96 0.50753 0.00053 0.00842 -0.00679 0.00151 0.50905 D97 -2.98331 0.00115 0.00414 0.01318 0.01726 -2.96605 D98 0.35447 0.00039 -0.00081 0.00611 0.00528 0.35974 D99 2.24199 0.00104 0.00365 0.00434 0.00796 2.24995 D100 -1.33983 -0.00031 -0.00453 -0.00105 -0.00551 -1.34533 D101 0.01476 -0.00002 -0.00034 0.00433 0.00395 0.01871 D102 1.90228 0.00063 0.00413 0.00256 0.00664 1.90891 D103 -1.67954 -0.00072 -0.00406 -0.00284 -0.00683 -1.68637 D104 1.17615 0.00014 -0.00482 0.01411 0.00930 1.18545 D105 3.06367 0.00079 -0.00035 0.01234 0.01199 3.07566 D106 -0.51814 -0.00056 -0.00854 0.00695 -0.00148 -0.51962 D107 -1.61575 -0.00049 -0.00055 -0.00603 -0.00661 -1.62236 D108 0.27177 0.00016 0.00391 -0.00780 -0.00393 0.26784 D109 2.97314 -0.00120 -0.00428 -0.01319 -0.01739 2.95574 Item Value Threshold Converged? Maximum Force 0.001254 0.000450 NO RMS Force 0.000437 0.000300 NO Maximum Displacement 0.022571 0.001800 NO RMS Displacement 0.003767 0.001200 NO Predicted change in Energy=-2.525230D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.304590 1.383773 -0.341540 2 1 0 -1.221079 0.841099 -0.485157 3 1 0 -0.388555 2.450298 -0.423498 4 6 0 0.909505 0.764287 -0.564985 5 6 0 2.113409 1.397348 -0.322520 6 1 0 0.915311 -0.311400 -0.610270 7 1 0 3.036238 0.861334 -0.450196 8 1 0 2.189755 2.463687 -0.412914 9 6 0 -0.319862 1.357079 1.858203 10 1 0 -1.251902 1.869653 2.012122 11 1 0 -0.380816 0.286797 1.905254 12 6 0 0.875673 1.997773 2.123216 13 6 0 2.098242 1.401125 1.877408 14 1 0 0.854446 3.068913 2.227492 15 1 0 3.006862 1.952180 2.038924 16 1 0 2.200797 0.334588 1.935000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074743 0.000000 3 H 1.072960 1.812849 0.000000 4 C 1.381201 2.133462 2.132514 0.000000 5 C 2.418112 3.384476 2.716381 1.381645 0.000000 6 H 2.105703 2.430653 3.059727 1.076655 2.106671 7 H 3.383177 4.257509 3.775544 2.132039 1.074815 8 H 2.719020 3.777804 2.578367 2.133103 1.072883 9 C 2.199959 2.563155 2.531009 2.781113 3.267719 10 H 2.583255 2.700977 2.648539 3.540480 4.122977 11 H 2.501450 2.593715 3.178661 2.827544 3.523841 12 C 2.800900 3.540885 2.879028 2.957880 2.806087 13 C 3.270723 4.112570 3.546701 2.789971 2.199983 14 H 3.283746 4.077919 2.992571 3.621086 3.298738 15 H 4.117696 5.047869 4.223802 3.548288 2.585056 16 H 3.544064 4.221724 4.091881 2.846402 2.496697 6 7 8 9 10 6 H 0.000000 7 H 2.428839 0.000000 8 H 3.060109 1.812584 0.000000 9 C 3.225343 4.103399 3.561002 0.000000 10 H 4.041132 5.046570 4.251903 1.074766 0.000000 11 H 2.892343 4.189809 4.089082 1.073048 1.809875 12 C 3.578519 3.547109 2.894105 1.382037 2.134322 13 C 3.243549 2.566895 2.526457 2.418581 3.385429 14 H 4.413968 4.099224 3.020114 2.108495 2.433375 15 H 4.064064 2.717817 2.634543 3.384362 4.259648 16 H 2.923726 2.581586 3.169525 2.721233 3.779352 11 12 13 14 15 11 H 0.000000 12 C 2.133942 0.000000 13 C 2.718129 1.382420 0.000000 14 H 3.061026 1.076413 2.109764 0.000000 15 H 3.777265 2.133343 1.074868 2.432189 0.000000 16 H 2.582226 2.134845 1.073003 3.061821 1.810290 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 1.078469 -1.203710 -0.261656 2 1 0 1.334703 -2.126513 0.226045 3 1 0 0.919242 -1.276339 -1.320247 4 6 0 1.441690 0.002837 0.304059 5 6 0 1.070510 1.214343 -0.246775 6 1 0 1.726541 -0.003205 1.342332 7 1 0 1.320075 2.130865 0.256149 8 1 0 0.920450 1.301985 -1.305491 9 6 0 -1.059582 -1.212055 0.256499 10 1 0 -1.329532 -2.137955 -0.217798 11 1 0 -0.866310 -1.284489 1.309509 12 6 0 -1.454493 -0.008759 -0.296810 13 6 0 -1.074538 1.206435 0.241726 14 1 0 -1.795908 -0.017993 -1.317602 15 1 0 -1.350138 2.121520 -0.250215 16 1 0 -0.891457 1.297574 1.295059 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5510384 3.6634971 2.3264432 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 227.6335631237 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) = -231.614555187 A.U. after 10 cycles Convg = 0.9933D-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 -0.000803344 -0.000716298 0.011979553 2 1 0.000500524 0.000521052 -0.001613958 3 1 0.000320418 0.000105978 -0.000160575 4 6 0.000024379 -0.001139051 0.006855008 5 6 0.000617339 -0.000346527 0.011589468 6 1 0.000077517 0.000181093 -0.003509637 7 1 -0.000373852 0.000661199 -0.001417044 8 1 -0.000419868 0.000168673 -0.000168966 9 6 -0.000700494 0.000252596 -0.011064063 10 1 0.000483165 -0.000120831 0.000941863 11 1 0.000614019 0.000089239 0.000942295 12 6 0.000031288 0.000950400 -0.007122134 13 6 0.000699484 -0.000042041 -0.011365060 14 1 0.000081308 -0.000271713 0.002132558 15 1 -0.000435964 -0.000361578 0.000965093 16 1 -0.000715921 0.000067810 0.001015599 ------------------------------------------------------------------- Cartesian Forces: Max 0.011979553 RMS 0.003708956 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002344509 RMS 0.000552617 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 5 6 DE= -4.10D-04 DEPred=-2.53D-04 R= 1.62D+00 SS= 1.41D+00 RLast= 9.69D-02 DXNew= 2.4000D+00 2.9067D-01 Trust test= 1.62D+00 RLast= 9.69D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.01282 0.01696 0.01828 0.01985 0.02541 Eigenvalues --- 0.02803 0.03414 0.03903 0.03947 0.04019 Eigenvalues --- 0.04244 0.04727 0.04860 0.05182 0.05414 Eigenvalues --- 0.05454 0.05928 0.06052 0.06350 0.06559 Eigenvalues --- 0.07187 0.07417 0.09407 0.09713 0.09781 Eigenvalues --- 0.10978 0.25911 0.26175 0.26306 0.26418 Eigenvalues --- 0.27756 0.28174 0.29352 0.29668 0.32112 Eigenvalues --- 0.32542 0.33293 0.36530 0.36546 0.39002 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 4 RFO step: Lambda=-1.08109514D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.87799 -1.98753 0.10954 Iteration 1 RMS(Cart)= 0.00769917 RMS(Int)= 0.00016023 Iteration 2 RMS(Cart)= 0.00009089 RMS(Int)= 0.00011947 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00011947 Iteration 1 RMS(Cart)= 0.00000319 RMS(Int)= 0.00001239 Iteration 2 RMS(Cart)= 0.00000253 RMS(Int)= 0.00001337 Iteration 3 RMS(Cart)= 0.00000201 RMS(Int)= 0.00001531 Iteration 4 RMS(Cart)= 0.00000159 RMS(Int)= 0.00001736 Iteration 5 RMS(Cart)= 0.00000126 RMS(Int)= 0.00001919 Iteration 6 RMS(Cart)= 0.00000100 RMS(Int)= 0.00002075 Iteration 7 RMS(Cart)= 0.00000080 RMS(Int)= 0.00002204 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03097 0.00003 -0.00150 0.00014 -0.00128 2.02969 R2 2.02760 0.00057 0.00340 -0.00199 0.00142 2.02903 R3 2.61009 0.00060 0.00608 -0.00434 0.00183 2.61192 R4 4.15732 -0.00234 0.00001 0.00000 0.00006 4.15738 R5 4.88164 -0.00113 0.01364 0.00803 0.02157 4.90321 R6 4.72706 -0.00086 0.02837 0.00313 0.03147 4.75852 R7 5.29293 -0.00169 -0.01745 -0.00543 -0.02287 5.27006 R8 4.84366 -0.00095 0.02110 0.01288 0.03386 4.87752 R9 4.78291 -0.00101 0.01823 -0.00313 0.01515 4.79807 R10 5.44057 -0.00097 -0.01027 -0.00852 -0.01902 5.42156 R11 2.61093 0.00062 0.00605 -0.00450 0.00170 2.61263 R12 2.03458 -0.00003 -0.00089 0.00047 -0.00042 2.03417 R13 5.25554 -0.00146 -0.00551 -0.00153 -0.00702 5.24852 R14 5.34328 -0.00060 0.01198 0.00182 0.01348 5.35677 R15 5.58958 -0.00144 -0.02914 -0.00252 -0.03172 5.55786 R16 5.27228 -0.00150 -0.01061 -0.00291 -0.01360 5.25868 R17 5.37892 -0.00064 0.00648 -0.00152 0.00468 5.38360 R18 2.03111 0.00007 -0.00147 0.00008 -0.00132 2.02979 R19 2.02746 0.00054 0.00291 -0.00155 0.00137 2.02882 R20 5.30274 -0.00166 -0.01560 -0.00704 -0.02265 5.28008 R21 4.15737 -0.00234 0.00001 0.00000 0.00006 4.15742 R22 4.88505 -0.00116 0.01261 0.00775 0.02024 4.90529 R23 4.71807 -0.00077 0.03112 0.00465 0.03583 4.75390 R24 4.85073 -0.00102 0.01715 0.01098 0.02803 4.87876 R25 5.46906 -0.00095 -0.01332 -0.01113 -0.02472 5.44434 R26 4.77431 -0.00103 0.01830 -0.00160 0.01675 4.79106 R27 2.03101 0.00022 -0.00140 0.00018 -0.00115 2.02986 R28 2.02777 0.00031 0.00399 -0.00255 0.00159 2.02935 R29 2.61167 0.00052 0.00537 -0.00447 0.00106 2.61273 R30 2.61240 0.00054 0.00613 -0.00508 0.00125 2.61364 R31 2.03413 -0.00007 -0.00058 -0.00002 -0.00059 2.03353 R32 2.03121 0.00019 -0.00131 0.00018 -0.00104 2.03017 R33 2.02768 0.00028 0.00394 -0.00243 0.00167 2.02935 A1 2.00972 0.00000 0.00419 -0.00266 0.00146 2.01118 A2 2.09612 -0.00023 -0.00103 -0.00136 -0.00223 2.09389 A3 1.47466 0.00061 0.01339 0.00612 0.01956 1.49422 A4 1.44306 0.00062 0.01700 0.00815 0.02511 1.46817 A5 2.19891 0.00096 0.01669 0.00722 0.02392 2.22283 A6 2.09700 -0.00029 -0.01083 0.00116 -0.00947 2.08753 A7 1.42421 0.00041 0.01232 0.00008 0.01237 1.43658 A8 2.09686 0.00064 0.00843 -0.00216 0.00613 2.10299 A9 2.15808 0.00022 -0.00673 -0.00038 -0.00715 2.15093 A10 0.72717 0.00029 -0.00073 -0.00205 -0.00275 0.72442 A11 0.81140 0.00033 0.00108 -0.00087 0.00024 0.81164 A12 0.82109 0.00031 -0.00069 -0.00079 -0.00147 0.81961 A13 2.13180 -0.00009 0.00327 -0.00352 -0.00014 2.13167 A14 2.04840 0.00010 0.00384 0.00315 0.00648 2.05488 A15 1.70170 0.00005 0.00641 -0.00173 0.00468 1.70638 A16 1.90117 -0.00008 0.00134 -0.00260 -0.00136 1.89981 A17 2.04931 0.00012 0.00349 0.00339 0.00636 2.05567 A18 1.70581 0.00005 0.00684 -0.00228 0.00453 1.71035 A19 1.89832 -0.00004 0.00245 -0.00223 0.00014 1.89846 A20 1.82553 0.00065 0.01928 0.00901 0.02810 1.85363 A21 1.44092 0.00051 0.01867 0.00950 0.02820 1.46912 A22 2.04309 0.00082 0.02468 0.01009 0.03467 2.07775 A23 1.83649 0.00063 0.01769 0.00799 0.02549 1.86198 A24 1.45420 0.00050 0.01649 0.00820 0.02476 1.47896 A25 0.89814 0.00045 0.00427 -0.00206 0.00221 0.90036 A26 1.00919 0.00029 -0.00120 -0.00288 -0.00417 1.00502 A27 0.75426 0.00022 0.00091 -0.00099 -0.00011 0.75415 A28 1.01005 0.00032 -0.00155 -0.00278 -0.00443 1.00563 A29 0.94495 0.00007 -0.00814 -0.00361 -0.01187 0.93309 A30 0.75236 0.00020 0.00148 -0.00099 0.00049 0.75285 A31 2.09300 -0.00022 0.00109 -0.00149 -0.00022 2.09278 A32 2.09742 -0.00023 -0.01164 0.00154 -0.00988 2.08754 A33 2.16496 0.00019 -0.00900 -0.00084 -0.00993 2.15503 A34 2.00927 -0.00004 0.00478 -0.00254 0.00226 2.01152 A35 2.20057 0.00091 0.01458 0.00642 0.02097 2.22154 A36 1.48951 0.00054 0.00887 0.00419 0.01317 1.50268 A37 1.43546 0.00062 0.01653 0.00837 0.02484 1.46030 A38 1.40914 0.00041 0.01462 0.00159 0.01618 1.42533 A39 2.09066 0.00063 0.00897 -0.00129 0.00743 2.09809 A40 0.80977 0.00033 0.00128 -0.00083 0.00051 0.81028 A41 0.82089 0.00029 -0.00070 -0.00093 -0.00162 0.81927 A42 0.72767 0.00028 -0.00134 -0.00195 -0.00326 0.72441 A43 0.72758 0.00027 -0.00175 -0.00182 -0.00355 0.72403 A44 0.81747 0.00028 -0.00014 -0.00186 -0.00200 0.81547 A45 1.49274 0.00049 0.00991 0.00383 0.01376 1.50650 A46 1.38913 0.00062 0.01941 0.00383 0.02319 1.41231 A47 2.18070 0.00007 -0.01337 -0.00282 -0.01623 2.16448 A48 0.82110 0.00038 -0.00145 -0.00056 -0.00198 0.81912 A49 1.47020 0.00040 0.01101 0.00508 0.01600 1.48620 A50 2.05873 0.00086 0.01474 0.00235 0.01692 2.07565 A51 2.22657 0.00079 0.01065 0.00387 0.01449 2.24106 A52 2.00441 0.00012 0.00809 -0.00277 0.00523 2.00963 A53 2.09627 -0.00024 -0.00263 -0.00028 -0.00266 2.09361 A54 2.09800 -0.00036 -0.01110 0.00058 -0.01025 2.08776 A55 0.89179 0.00050 0.00607 -0.00142 0.00474 0.89654 A56 0.99498 0.00045 0.00215 -0.00100 0.00117 0.99615 A57 1.69268 0.00014 0.00915 -0.00053 0.00861 1.70128 A58 1.87034 0.00040 0.01339 0.00486 0.01807 1.88841 A59 0.74755 0.00031 0.00221 -0.00008 0.00214 0.74969 A60 0.99601 0.00044 0.00222 -0.00124 0.00099 0.99700 A61 0.92594 0.00026 -0.00309 -0.00122 -0.00435 0.92159 A62 1.87433 0.00013 0.00782 0.00066 0.00845 1.88278 A63 1.49134 0.00021 0.01196 0.00470 0.01656 1.50789 A64 0.74591 0.00031 0.00211 0.00022 0.00237 0.74828 A65 2.09814 0.00053 0.01605 0.00508 0.02103 2.11917 A66 1.68629 0.00016 0.01102 -0.00004 0.01104 1.69733 A67 1.88184 0.00036 0.01106 0.00379 0.01464 1.89648 A68 1.87484 0.00015 0.00852 0.00056 0.00909 1.88392 A69 1.50439 0.00018 0.00949 0.00338 0.01278 1.51717 A70 2.13040 -0.00006 0.00241 -0.00263 -0.00041 2.12999 A71 2.05199 0.00009 0.00478 0.00249 0.00683 2.05881 A72 2.05347 0.00006 0.00332 0.00262 0.00557 2.05904 A73 0.81466 0.00030 0.00119 -0.00165 -0.00043 0.81423 A74 0.82008 0.00039 -0.00115 -0.00037 -0.00149 0.81859 A75 2.22527 0.00080 0.01095 0.00404 0.01494 2.24022 A76 0.72753 0.00027 -0.00137 -0.00169 -0.00303 0.72450 A77 2.18360 0.00010 -0.01198 -0.00306 -0.01514 2.16846 A78 1.50592 0.00045 0.00674 0.00265 0.00946 1.51537 A79 1.37426 0.00071 0.02205 0.00559 0.02762 1.40187 A80 1.46056 0.00040 0.01273 0.00581 0.01845 1.47901 A81 2.05244 0.00092 0.01680 0.00334 0.01994 2.07238 A82 2.09393 -0.00023 -0.00195 -0.00038 -0.00211 2.09182 A83 2.09899 -0.00043 -0.01035 0.00001 -0.01006 2.08894 A84 2.00504 0.00014 0.00593 -0.00210 0.00372 2.00875 D1 -3.07748 -0.00063 -0.02113 -0.00910 -0.03023 -3.10771 D2 -0.29114 -0.00020 0.01324 0.00131 0.01451 -0.27663 D3 -2.23702 -0.00101 -0.01274 -0.00814 -0.02092 -2.25794 D4 -1.90096 -0.00078 -0.00830 -0.00815 -0.01656 -1.91752 D5 0.50418 0.00072 -0.00407 -0.00104 -0.00495 0.49923 D6 -2.99266 0.00115 0.03030 0.00937 0.03978 -2.95288 D7 1.34464 0.00034 0.00432 -0.00008 0.00435 1.34899 D8 1.68070 0.00057 0.00876 -0.00010 0.00871 1.68941 D9 -1.25137 0.00021 -0.00795 -0.00179 -0.00972 -1.26109 D10 1.53498 0.00065 0.02642 0.00861 0.03502 1.56999 D11 -0.41091 -0.00016 0.00044 -0.00083 -0.00042 -0.41132 D12 -0.07485 0.00006 0.00488 -0.00085 0.00394 -0.07090 D13 2.54434 -0.00012 0.00035 0.00291 0.00325 2.54759 D14 2.99467 -0.00003 0.00237 0.00370 0.00603 3.00070 D15 2.15211 -0.00013 -0.00651 -0.00044 -0.00709 2.14502 D16 -2.00494 0.00013 0.00546 0.00384 0.00937 -1.99557 D17 3.09347 -0.00007 -0.00309 -0.00149 -0.00460 3.08888 D18 -2.73938 0.00003 -0.00108 -0.00070 -0.00182 -2.74120 D19 2.70124 -0.00007 -0.00996 -0.00484 -0.01493 2.68630 D20 -1.45581 0.00019 0.00201 -0.00056 0.00152 -1.45429 D21 2.07370 -0.00015 -0.00187 0.00065 -0.00123 2.07247 D22 2.52403 -0.00006 0.00014 0.00144 0.00155 2.52558 D23 1.68147 -0.00016 -0.00874 -0.00270 -0.01157 1.66990 D24 -2.47558 0.00010 0.00323 0.00158 0.00489 -2.47069 D25 2.02068 0.00017 0.00467 0.00057 0.00544 2.02612 D26 3.07474 0.00057 0.01851 0.00870 0.02718 3.10192 D27 -0.51512 -0.00070 0.00686 0.00176 0.00840 -0.50672 D28 1.22459 -0.00017 0.01177 0.00460 0.01627 1.24086 D29 0.28857 0.00013 -0.01595 -0.00166 -0.01759 0.27098 D30 2.98190 -0.00113 -0.02761 -0.00861 -0.03638 2.94552 D31 -1.56158 -0.00060 -0.02269 -0.00577 -0.02851 -1.59009 D32 2.22437 0.00096 0.01203 0.00873 0.02080 2.24516 D33 -1.36549 -0.00030 0.00037 0.00178 0.00201 -1.36348 D34 0.37421 0.00023 0.00529 0.00462 0.00988 0.38410 D35 1.88152 0.00076 0.00851 0.00957 0.01819 1.89971 D36 -1.70834 -0.00051 -0.00315 0.00262 -0.00060 -1.70893 D37 0.03137 0.00002 0.00177 0.00547 0.00728 0.03864 D38 2.69258 -0.00008 -0.00637 -0.00402 -0.01050 2.68208 D39 1.67532 -0.00013 -0.00466 -0.00262 -0.00737 1.66796 D40 2.15005 -0.00012 -0.00609 0.00081 -0.00546 2.14460 D41 -1.47815 0.00027 0.00586 0.00160 0.00759 -1.47056 D42 -2.49540 0.00022 0.00757 0.00301 0.01072 -2.48469 D43 -2.02067 0.00022 0.00614 0.00644 0.01263 -2.00804 D44 3.09431 -0.00012 -0.00267 -0.00146 -0.00415 3.09016 D45 2.07705 -0.00017 -0.00096 -0.00005 -0.00102 2.07603 D46 2.55179 -0.00016 -0.00240 0.00338 0.00089 2.55268 D47 -2.73810 -0.00002 -0.00016 -0.00076 -0.00099 -2.73909 D48 2.52783 -0.00007 0.00154 0.00064 0.00214 2.52997 D49 3.00256 -0.00007 0.00011 0.00407 0.00405 3.00661 D50 0.95201 -0.00059 -0.01119 -0.00155 -0.01295 0.93906 D51 -2.42326 -0.00007 -0.00466 -0.00108 -0.00579 -2.42905 D52 2.42490 0.00006 0.00479 0.00119 0.00601 2.43092 D53 -3.12565 -0.00003 -0.00304 -0.00128 -0.00435 -3.13000 D54 -1.70979 -0.00018 -0.01109 -0.00181 -0.01299 -1.72278 D55 3.13838 -0.00005 -0.00164 0.00046 -0.00119 3.13719 D56 -2.41217 -0.00014 -0.00947 -0.00201 -0.01155 -2.42372 D57 3.11765 0.00009 0.00538 0.00260 0.00799 3.12564 D58 1.68263 0.00022 0.01483 0.00487 0.01979 1.70242 D59 2.41527 0.00013 0.00700 0.00241 0.00943 2.42469 D60 -2.69902 0.00007 0.00732 0.00438 0.01175 -2.68727 D61 -1.67985 0.00010 0.00534 0.00295 0.00833 -1.67153 D62 -2.11814 0.00005 0.00033 -0.00362 -0.00320 -2.12134 D63 1.47084 -0.00026 -0.00480 -0.00089 -0.00577 1.46506 D64 2.49000 -0.00024 -0.00678 -0.00232 -0.00920 2.48081 D65 2.05172 -0.00028 -0.01178 -0.00889 -0.02073 2.03099 D66 -3.12417 0.00017 0.00717 0.00422 0.01143 -3.11274 D67 -2.10500 0.00019 0.00519 0.00279 0.00800 -2.09700 D68 -2.54329 0.00015 0.00019 -0.00378 -0.00353 -2.54682 D69 2.70598 0.00008 0.00492 0.00384 0.00886 2.71484 D70 -2.55804 0.00010 0.00294 0.00241 0.00543 -2.55260 D71 -2.99632 0.00006 -0.00206 -0.00416 -0.00609 -3.00242 D72 -2.53811 0.00014 -0.00184 -0.00290 -0.00475 -2.54285 D73 -2.99006 0.00002 -0.00382 -0.00349 -0.00729 -2.99735 D74 -2.12267 0.00009 0.00176 -0.00201 -0.00021 -2.12288 D75 2.03498 -0.00021 -0.01201 -0.00600 -0.01810 2.01688 D76 -3.12471 0.00015 0.00834 0.00457 0.01293 -3.11177 D77 2.70653 0.00003 0.00636 0.00398 0.01039 2.71692 D78 -2.70927 0.00010 0.01194 0.00546 0.01747 -2.69180 D79 1.44838 -0.00020 -0.00183 0.00146 -0.00042 1.44796 D80 -2.10326 0.00023 0.00611 0.00263 0.00876 -2.09451 D81 -2.55522 0.00011 0.00413 0.00204 0.00621 -2.54900 D82 -1.68783 0.00018 0.00971 0.00352 0.01329 -1.67454 D83 2.46982 -0.00011 -0.00405 -0.00048 -0.00460 2.46523 D84 1.99220 0.00034 0.00849 0.00441 0.01316 2.00535 D85 0.96242 -0.00050 -0.01247 -0.00196 -0.01459 0.94783 D86 -0.39724 -0.00023 -0.00463 -0.00143 -0.00607 -0.40331 D87 -0.06229 0.00000 -0.00061 -0.00127 -0.00184 -0.06413 D88 -1.21410 0.00001 -0.01915 -0.00508 -0.02416 -1.23826 D89 1.59398 0.00033 0.01696 0.00393 0.02099 1.61497 D90 -2.26773 -0.00079 -0.00591 -0.00449 -0.01052 -2.27826 D91 -1.93278 -0.00056 -0.00188 -0.00434 -0.00630 -1.93908 D92 -3.08459 -0.00055 -0.02043 -0.00814 -0.02862 -3.11321 D93 -0.27651 -0.00023 0.01569 0.00086 0.01653 -0.25998 D94 1.32591 0.00041 0.00446 0.00245 0.00702 1.33293 D95 1.66086 0.00064 0.00848 0.00261 0.01124 1.67210 D96 0.50905 0.00065 -0.01006 -0.00120 -0.01108 0.49797 D97 -2.96605 0.00097 0.02605 0.00781 0.03407 -2.93198 D98 0.35974 0.00029 0.01115 0.00524 0.01632 0.37607 D99 2.24995 0.00083 0.00935 0.00624 0.01569 2.26564 D100 -1.34533 -0.00043 -0.00339 -0.00051 -0.00398 -1.34931 D101 0.01871 0.00005 0.00794 0.00570 0.01357 0.03228 D102 1.90891 0.00059 0.00613 0.00671 0.01294 1.92185 D103 -1.68637 -0.00067 -0.00660 -0.00004 -0.00673 -1.69310 D104 1.18545 0.00004 0.02486 0.00785 0.03256 1.21801 D105 3.07566 0.00058 0.02306 0.00885 0.03193 3.10759 D106 -0.51962 -0.00068 0.01032 0.00211 0.01226 -0.50737 D107 -1.62236 -0.00029 -0.01157 -0.00114 -0.01282 -1.63518 D108 0.26784 0.00025 -0.01337 -0.00013 -0.01345 0.25439 D109 2.95574 -0.00100 -0.02610 -0.00688 -0.03312 2.92263 Item Value Threshold Converged? Maximum Force 0.000816 0.000450 NO RMS Force 0.000266 0.000300 YES Maximum Displacement 0.042871 0.001800 NO RMS Displacement 0.007707 0.001200 NO Predicted change in Energy=-3.853818D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.305366 1.381093 -0.339426 2 1 0 -1.219828 0.842129 -0.503409 3 1 0 -0.380094 2.448193 -0.432030 4 6 0 0.910373 0.760329 -0.556279 5 6 0 2.114165 1.398582 -0.321866 6 1 0 0.918173 -0.313419 -0.631894 7 1 0 3.037845 0.870134 -0.467763 8 1 0 2.176631 2.465848 -0.420228 9 6 0 -0.320941 1.358252 1.860391 10 1 0 -1.250776 1.869590 2.026978 11 1 0 -0.370496 0.287637 1.927940 12 6 0 0.876137 2.003939 2.108735 13 6 0 2.098041 1.398411 1.878088 14 1 0 0.857285 3.073172 2.228629 15 1 0 3.006787 1.943800 2.053837 16 1 0 2.185499 0.330845 1.954838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074064 0.000000 3 H 1.073715 1.813751 0.000000 4 C 1.382170 2.132426 2.128293 0.000000 5 C 2.419658 3.384983 2.708348 1.382545 0.000000 6 H 2.110440 2.433690 3.058095 1.076435 2.111270 7 H 3.384466 4.257914 3.764817 2.132142 1.074117 8 H 2.709896 3.765544 2.556813 2.128548 1.073608 9 C 2.199991 2.581072 2.539028 2.777398 3.270109 10 H 2.594667 2.731208 2.672001 3.546018 4.130586 11 H 2.518102 2.634443 3.199618 2.834679 3.531199 12 C 2.788795 3.544879 2.868965 2.941094 2.794099 13 C 3.270173 4.121799 3.546807 2.782776 2.200013 14 H 3.287826 4.093407 3.000135 3.620466 3.299852 15 H 4.124889 5.061370 4.231419 3.550811 2.595766 16 H 3.545572 4.230915 4.094211 2.848878 2.515657 6 7 8 9 10 6 H 0.000000 7 H 2.433258 0.000000 8 H 3.058242 1.813905 0.000000 9 C 3.246748 4.115823 3.558912 0.000000 10 H 4.066875 5.061118 4.253405 1.074156 0.000000 11 H 2.928257 4.206600 4.092231 1.073888 1.813085 12 C 3.589284 3.549202 2.881023 1.382599 2.132719 13 C 3.259211 2.581729 2.535321 2.419380 3.385078 14 H 4.433430 4.108375 3.020920 2.112999 2.435814 15 H 4.082952 2.740837 2.661332 3.384385 4.258295 16 H 2.951673 2.624180 3.193626 2.710485 3.765757 11 12 13 14 15 11 H 0.000000 12 C 2.128960 0.000000 13 C 2.707393 1.383080 0.000000 14 H 3.058932 1.076099 2.113570 0.000000 15 H 3.763611 2.132206 1.074318 2.434419 0.000000 16 H 2.556502 2.130107 1.073888 3.059325 1.812716 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 1.072530 -1.208405 -0.258941 2 1 0 1.344511 -2.130251 0.220474 3 1 0 0.923207 -1.271181 -1.320367 4 6 0 1.434114 -0.001571 0.309570 5 6 0 1.073952 1.211228 -0.247954 6 1 0 1.748247 -0.006941 1.339135 7 1 0 1.343008 2.127600 0.243571 8 1 0 0.931476 1.285596 -1.309465 9 6 0 -1.066393 -1.209260 0.255806 10 1 0 -1.351841 -2.131848 -0.214473 11 1 0 -0.893019 -1.270967 1.313808 12 6 0 -1.441858 -0.002991 -0.305909 13 6 0 -1.070185 1.210092 0.244726 14 1 0 -1.798237 -0.008425 -1.321268 15 1 0 -1.355124 2.126379 -0.238374 16 1 0 -0.905188 1.285484 1.303181 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5476319 3.6693227 2.3309036 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 227.6361044496 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) = -231.615008032 A.U. after 11 cycles Convg = 0.6360D-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 0.001472546 -0.000992108 0.010852487 2 1 -0.000106244 0.000271617 -0.000595030 3 1 -0.000360212 -0.000342823 0.001063411 4 6 0.000133931 -0.000701228 0.002317083 5 6 -0.001783694 -0.000777115 0.010998171 6 1 0.000051272 0.000191743 -0.001507819 7 1 0.000120808 0.000388334 -0.000656539 8 1 0.000336412 -0.000263010 0.001017280 9 6 0.001649690 0.000908022 -0.010675767 10 1 -0.000125164 -0.000194404 0.000201928 11 1 -0.000301830 0.000642669 -0.000472574 12 6 0.000220758 -0.000056048 -0.001868635 13 6 -0.001520301 0.000661714 -0.010682632 14 1 0.000010085 -0.000068971 0.000327355 15 1 0.000096216 -0.000298183 0.000196794 16 1 0.000105726 0.000629792 -0.000515511 ------------------------------------------------------------------- Cartesian Forces: Max 0.010998171 RMS 0.003218340 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002166618 RMS 0.000483025 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 5 6 7 DE= -4.53D-04 DEPred=-3.85D-04 R= 1.18D+00 SS= 1.41D+00 RLast= 2.14D-01 DXNew= 2.4000D+00 6.4255D-01 Trust test= 1.18D+00 RLast= 2.14D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.01234 0.01424 0.01830 0.01930 0.02517 Eigenvalues --- 0.02916 0.03379 0.03895 0.03954 0.04021 Eigenvalues --- 0.04288 0.04708 0.04835 0.05144 0.05437 Eigenvalues --- 0.05453 0.05894 0.06063 0.06373 0.06547 Eigenvalues --- 0.07155 0.07444 0.09412 0.09733 0.09789 Eigenvalues --- 0.11304 0.25763 0.26072 0.26205 0.26284 Eigenvalues --- 0.27653 0.28046 0.29244 0.29873 0.32114 Eigenvalues --- 0.32497 0.33244 0.36537 0.36548 0.40782 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 4 RFO step: Lambda=-2.14393727D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.57280 -1.43286 0.88238 -0.02232 Iteration 1 RMS(Cart)= 0.00257338 RMS(Int)= 0.00003261 Iteration 2 RMS(Cart)= 0.00001098 RMS(Int)= 0.00002954 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002954 Iteration 1 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000280 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02969 0.00043 -0.00019 0.00008 -0.00010 2.02958 R2 2.02903 0.00043 -0.00069 0.00046 -0.00025 2.02877 R3 2.61192 -0.00008 -0.00223 0.00063 -0.00160 2.61033 R4 4.15738 -0.00216 0.00003 0.00000 0.00000 4.15738 R5 4.90321 -0.00117 0.00439 0.00265 0.00705 4.91026 R6 4.75852 -0.00142 0.00368 -0.00427 -0.00059 4.75793 R7 5.27006 -0.00142 -0.00763 0.00146 -0.00619 5.26387 R8 4.87752 -0.00103 0.00742 0.00519 0.01261 4.89013 R9 4.79807 -0.00153 -0.00045 -0.00813 -0.00862 4.78945 R10 5.42156 -0.00091 -0.00954 -0.00668 -0.01619 5.40537 R11 2.61263 -0.00014 -0.00231 0.00036 -0.00195 2.61068 R12 2.03417 -0.00008 0.00018 -0.00065 -0.00047 2.03370 R13 5.24852 -0.00135 -0.00412 0.00316 -0.00098 5.24754 R14 5.35677 -0.00069 -0.00163 -0.00058 -0.00215 5.35462 R15 5.55786 -0.00059 -0.00990 0.00367 -0.00620 5.55166 R16 5.25868 -0.00135 -0.00577 0.00250 -0.00328 5.25540 R17 5.38360 -0.00075 -0.00450 -0.00294 -0.00739 5.37621 R18 2.02979 0.00042 -0.00022 0.00005 -0.00016 2.02962 R19 2.02882 0.00043 -0.00054 0.00038 -0.00019 2.02863 R20 5.28008 -0.00151 -0.00799 0.00033 -0.00769 5.27239 R21 4.15742 -0.00217 0.00003 0.00000 -0.00001 4.15742 R22 4.90529 -0.00119 0.00397 0.00237 0.00636 4.91165 R23 4.75390 -0.00140 0.00465 -0.00405 0.00056 4.75447 R24 4.87876 -0.00105 0.00638 0.00485 0.01124 4.89000 R25 5.44434 -0.00093 -0.01103 -0.00853 -0.01951 5.42484 R26 4.79106 -0.00151 0.00026 -0.00746 -0.00724 4.78383 R27 2.02986 0.00051 -0.00011 -0.00005 -0.00017 2.02969 R28 2.02935 0.00022 -0.00084 0.00047 -0.00044 2.02892 R29 2.61273 -0.00011 -0.00232 0.00054 -0.00179 2.61095 R30 2.61364 -0.00017 -0.00259 0.00041 -0.00218 2.61146 R31 2.03353 -0.00003 -0.00007 -0.00016 -0.00024 2.03330 R32 2.03017 0.00045 -0.00013 -0.00023 -0.00037 2.02980 R33 2.02935 0.00018 -0.00085 0.00041 -0.00051 2.02885 A1 2.01118 -0.00038 -0.00112 -0.00139 -0.00241 2.00877 A2 2.09389 -0.00029 -0.00024 0.00147 0.00117 2.09506 A3 1.49422 0.00029 0.00369 0.00165 0.00536 1.49958 A4 1.46817 0.00018 0.00531 0.00320 0.00849 1.47666 A5 2.22283 0.00052 0.00506 0.00295 0.00801 2.23084 A6 2.08753 0.00029 0.00001 0.00003 0.00003 2.08756 A7 1.43658 -0.00009 0.00091 -0.00361 -0.00270 1.43388 A8 2.10299 0.00027 -0.00066 -0.00414 -0.00475 2.09824 A9 2.15093 0.00048 -0.00194 0.00101 -0.00094 2.14999 A10 0.72442 0.00025 -0.00102 -0.00020 -0.00121 0.72321 A11 0.81164 0.00023 0.00004 0.00011 0.00014 0.81178 A12 0.81961 0.00033 -0.00008 0.00034 0.00029 0.81990 A13 2.13167 -0.00040 -0.00105 -0.00051 -0.00163 2.13004 A14 2.05488 0.00016 0.00194 0.00075 0.00273 2.05761 A15 1.70638 -0.00031 0.00086 -0.00094 -0.00009 1.70629 A16 1.89981 -0.00022 0.00021 -0.00108 -0.00084 1.89897 A17 2.05567 0.00017 0.00207 0.00059 0.00270 2.05838 A18 1.71035 -0.00032 0.00073 -0.00137 -0.00065 1.70970 A19 1.89846 -0.00020 0.00066 -0.00100 -0.00032 1.89814 A20 1.85363 0.00039 0.00666 0.00492 0.01159 1.86523 A21 1.46912 0.00028 0.00674 0.00489 0.01159 1.48071 A22 2.07775 0.00044 0.00827 0.00496 0.01322 2.09098 A23 1.86198 0.00038 0.00598 0.00416 0.01016 1.87214 A24 1.47896 0.00028 0.00587 0.00400 0.00983 1.48879 A25 0.90036 0.00010 -0.00024 -0.00040 -0.00065 0.89971 A26 1.00502 0.00017 -0.00108 -0.00015 -0.00120 1.00382 A27 0.75415 0.00017 0.00028 -0.00005 0.00025 0.75440 A28 1.00563 0.00020 -0.00106 -0.00014 -0.00117 1.00446 A29 0.93309 0.00019 -0.00214 0.00002 -0.00209 0.93100 A30 0.75285 0.00014 0.00035 0.00001 0.00038 0.75323 A31 2.09278 -0.00032 -0.00013 0.00143 0.00124 2.09403 A32 2.08754 0.00038 0.00023 0.00022 0.00043 2.08797 A33 2.15503 0.00049 -0.00260 0.00083 -0.00178 2.15324 A34 2.01152 -0.00044 -0.00093 -0.00154 -0.00241 2.00911 A35 2.22154 0.00051 0.00454 0.00299 0.00753 2.22907 A36 1.50268 0.00029 0.00244 0.00082 0.00328 1.50596 A37 1.46030 0.00022 0.00554 0.00376 0.00931 1.46961 A38 1.42533 -0.00010 0.00188 -0.00265 -0.00077 1.42456 A39 2.09809 0.00026 -0.00026 -0.00363 -0.00382 2.09427 A40 0.81028 0.00021 0.00004 0.00025 0.00028 0.81056 A41 0.81927 0.00030 -0.00021 0.00034 0.00016 0.81943 A42 0.72441 0.00025 -0.00101 -0.00017 -0.00117 0.72324 A43 0.72403 0.00027 -0.00101 -0.00006 -0.00107 0.72296 A44 0.81547 0.00020 -0.00063 -0.00018 -0.00081 0.81466 A45 1.50650 0.00021 0.00222 0.00047 0.00272 1.50922 A46 1.41231 0.00004 0.00353 -0.00131 0.00222 1.41453 A47 2.16448 0.00043 -0.00402 -0.00007 -0.00410 2.16038 A48 0.81912 0.00038 -0.00011 0.00041 0.00032 0.81944 A49 1.48620 0.00005 0.00317 0.00155 0.00472 1.49092 A50 2.07565 0.00045 0.00226 -0.00143 0.00089 2.07654 A51 2.24106 0.00041 0.00273 0.00127 0.00401 2.24508 A52 2.00963 -0.00037 -0.00080 -0.00145 -0.00218 2.00745 A53 2.09361 -0.00027 0.00018 0.00139 0.00151 2.09512 A54 2.08776 0.00027 -0.00016 0.00016 -0.00001 2.08775 A55 0.89654 0.00012 0.00031 -0.00012 0.00018 0.89671 A56 0.99615 0.00028 0.00028 0.00062 0.00091 0.99707 A57 1.70128 -0.00025 0.00170 -0.00046 0.00124 1.70253 A58 1.88841 0.00019 0.00379 0.00186 0.00566 1.89407 A59 0.74969 0.00023 0.00086 0.00035 0.00123 0.75093 A60 0.99700 0.00026 0.00013 0.00052 0.00066 0.99766 A61 0.92159 0.00030 -0.00040 0.00093 0.00056 0.92215 A62 1.88278 -0.00009 0.00254 0.00040 0.00297 1.88575 A63 1.50789 0.00003 0.00334 0.00145 0.00478 1.51267 A64 0.74828 0.00024 0.00102 0.00046 0.00149 0.74977 A65 2.11917 0.00021 0.00460 0.00144 0.00605 2.12522 A66 1.69733 -0.00026 0.00230 -0.00024 0.00206 1.69939 A67 1.89648 0.00017 0.00295 0.00128 0.00426 1.90074 A68 1.88392 -0.00009 0.00270 0.00024 0.00297 1.88689 A69 1.51717 0.00001 0.00242 0.00078 0.00318 1.52035 A70 2.12999 -0.00037 -0.00089 -0.00022 -0.00114 2.12885 A71 2.05881 0.00014 0.00171 0.00019 0.00197 2.06078 A72 2.05904 0.00013 0.00170 0.00033 0.00209 2.06113 A73 0.81423 0.00018 -0.00037 -0.00016 -0.00054 0.81369 A74 0.81859 0.00039 0.00009 0.00041 0.00052 0.81911 A75 2.24022 0.00041 0.00282 0.00127 0.00410 2.24431 A76 0.72450 0.00025 -0.00091 -0.00015 -0.00106 0.72344 A77 2.16846 0.00041 -0.00390 -0.00048 -0.00441 2.16405 A78 1.51537 0.00021 0.00127 -0.00033 0.00098 1.51635 A79 1.40187 0.00009 0.00470 -0.00048 0.00421 1.40608 A80 1.47901 0.00004 0.00364 0.00207 0.00573 1.48474 A81 2.07238 0.00047 0.00290 -0.00127 0.00170 2.07408 A82 2.09182 -0.00028 0.00013 0.00165 0.00172 2.09354 A83 2.08894 0.00020 -0.00041 -0.00012 -0.00055 2.08839 A84 2.00875 -0.00030 -0.00060 -0.00119 -0.00172 2.00704 D1 -3.10771 -0.00014 -0.00773 -0.00240 -0.01013 -3.11784 D2 -0.27663 -0.00038 0.00399 0.00074 0.00473 -0.27189 D3 -2.25794 -0.00070 -0.00447 -0.00390 -0.00838 -2.26633 D4 -1.91752 -0.00065 -0.00387 -0.00372 -0.00757 -1.92510 D5 0.49923 0.00085 -0.00430 -0.00228 -0.00659 0.49264 D6 -2.95288 0.00061 0.00742 0.00085 0.00828 -2.94460 D7 1.34899 0.00029 -0.00105 -0.00379 -0.00484 1.34415 D8 1.68941 0.00035 -0.00045 -0.00360 -0.00403 1.68538 D9 -1.26109 0.00041 -0.00420 0.00199 -0.00221 -1.26329 D10 1.56999 0.00017 0.00751 0.00513 0.01266 1.58265 D11 -0.41132 -0.00015 -0.00095 0.00049 -0.00046 -0.41178 D12 -0.07090 -0.00009 -0.00035 0.00067 0.00035 -0.07055 D13 2.54759 -0.00002 0.00185 0.00297 0.00487 2.55246 D14 3.00070 0.00007 0.00254 0.00329 0.00588 3.00658 D15 2.14502 -0.00001 -0.00130 0.00237 0.00112 2.14614 D16 -1.99557 0.00008 0.00293 0.00321 0.00615 -1.98942 D17 3.08888 0.00003 -0.00139 -0.00033 -0.00171 3.08717 D18 -2.74120 0.00012 -0.00070 -0.00001 -0.00070 -2.74190 D19 2.68630 0.00004 -0.00454 -0.00092 -0.00546 2.68084 D20 -1.45429 0.00013 -0.00031 -0.00009 -0.00043 -1.45471 D21 2.07247 -0.00004 0.00009 0.00021 0.00029 2.07277 D22 2.52558 0.00005 0.00077 0.00052 0.00130 2.52688 D23 1.66990 -0.00003 -0.00306 -0.00039 -0.00346 1.66644 D24 -2.47069 0.00006 0.00117 0.00045 0.00158 -2.46911 D25 2.02612 -0.00008 0.00057 0.00005 0.00056 2.02668 D26 3.10192 0.00016 0.00728 0.00286 0.01016 3.11208 D27 -0.50672 -0.00087 0.00500 0.00272 0.00775 -0.49897 D28 1.24086 -0.00037 0.00599 -0.00020 0.00578 1.24664 D29 0.27098 0.00040 -0.00441 -0.00030 -0.00472 0.26626 D30 2.94552 -0.00064 -0.00669 -0.00044 -0.00713 2.93839 D31 -1.59009 -0.00013 -0.00571 -0.00337 -0.00910 -1.59918 D32 2.24516 0.00072 0.00482 0.00492 0.00974 2.25491 D33 -1.36348 -0.00031 0.00254 0.00478 0.00734 -1.35614 D34 0.38410 0.00019 0.00353 0.00185 0.00537 0.38947 D35 1.89971 0.00069 0.00476 0.00519 0.00992 1.90963 D36 -1.70893 -0.00034 0.00248 0.00505 0.00752 -1.70142 D37 0.03864 0.00016 0.00346 0.00212 0.00555 0.04419 D38 2.68208 0.00003 -0.00372 -0.00073 -0.00445 2.67762 D39 1.66796 -0.00006 -0.00261 -0.00052 -0.00314 1.66482 D40 2.14460 0.00001 -0.00074 0.00227 0.00157 2.14617 D41 -1.47056 0.00022 0.00133 0.00103 0.00233 -1.46823 D42 -2.48469 0.00013 0.00244 0.00125 0.00365 -2.48104 D43 -2.00804 0.00019 0.00431 0.00404 0.00836 -1.99968 D44 3.09016 0.00001 -0.00135 -0.00053 -0.00188 3.08828 D45 2.07603 -0.00008 -0.00025 -0.00031 -0.00056 2.07548 D46 2.55268 -0.00002 0.00163 0.00248 0.00415 2.55683 D47 -2.73909 0.00007 -0.00065 -0.00032 -0.00095 -2.74004 D48 2.52997 -0.00002 0.00046 -0.00011 0.00037 2.53034 D49 3.00661 0.00005 0.00233 0.00268 0.00508 3.01169 D50 0.93906 -0.00016 -0.00162 0.00093 -0.00064 0.93842 D51 -2.42905 0.00004 -0.00117 0.00027 -0.00090 -2.42995 D52 2.43092 -0.00006 0.00127 -0.00060 0.00065 2.43157 D53 -3.13000 -0.00003 -0.00099 -0.00092 -0.00191 -3.13191 D54 -1.72278 0.00010 -0.00235 0.00133 -0.00100 -1.72378 D55 3.13719 0.00000 0.00009 0.00046 0.00055 3.13774 D56 -2.42372 0.00004 -0.00217 0.00014 -0.00201 -2.42574 D57 3.12564 0.00005 0.00193 0.00126 0.00320 3.12884 D58 1.70242 -0.00004 0.00437 0.00040 0.00475 1.70718 D59 2.42469 -0.00001 0.00211 0.00008 0.00219 2.42688 D60 -2.68727 -0.00004 0.00397 0.00109 0.00506 -2.68221 D61 -1.67153 0.00003 0.00276 0.00074 0.00351 -1.66802 D62 -2.12134 -0.00005 -0.00146 -0.00427 -0.00576 -2.12711 D63 1.46506 -0.00021 -0.00077 -0.00077 -0.00151 1.46356 D64 2.48081 -0.00014 -0.00198 -0.00112 -0.00306 2.47774 D65 2.03099 -0.00022 -0.00620 -0.00613 -0.01233 2.01866 D66 -3.11274 0.00002 0.00329 0.00234 0.00563 -3.10711 D67 -2.09700 0.00009 0.00208 0.00199 0.00408 -2.09293 D68 -2.54682 0.00002 -0.00214 -0.00301 -0.00520 -2.55201 D69 2.71484 -0.00004 0.00282 0.00230 0.00510 2.71994 D70 -2.55260 0.00003 0.00161 0.00195 0.00354 -2.54906 D71 -3.00242 -0.00004 -0.00261 -0.00306 -0.00573 -3.00815 D72 -2.54285 0.00003 -0.00192 -0.00327 -0.00524 -2.54809 D73 -2.99735 -0.00006 -0.00254 -0.00349 -0.00609 -3.00344 D74 -2.12288 -0.00002 -0.00046 -0.00411 -0.00461 -2.12749 D75 2.01688 -0.00011 -0.00472 -0.00468 -0.00941 2.00747 D76 -3.11177 0.00001 0.00361 0.00223 0.00583 -3.10594 D77 2.71692 -0.00009 0.00299 0.00200 0.00498 2.72190 D78 -2.69180 -0.00004 0.00508 0.00139 0.00646 -2.68534 D79 1.44796 -0.00013 0.00082 0.00081 0.00166 1.44962 D80 -2.09451 0.00010 0.00222 0.00166 0.00388 -2.09062 D81 -2.54900 0.00000 0.00160 0.00143 0.00303 -2.54597 D82 -1.67454 0.00005 0.00368 0.00082 0.00451 -1.67003 D83 2.46523 -0.00004 -0.00057 0.00025 -0.00029 2.46494 D84 2.00535 0.00006 0.00296 0.00184 0.00473 2.01008 D85 0.94783 -0.00009 -0.00209 0.00030 -0.00175 0.94608 D86 -0.40331 -0.00016 -0.00185 -0.00017 -0.00200 -0.40531 D87 -0.06413 -0.00008 -0.00117 0.00014 -0.00102 -0.06515 D88 -1.23826 0.00031 -0.00703 0.00002 -0.00700 -1.24526 D89 1.61497 -0.00007 0.00395 0.00129 0.00524 1.62021 D90 -2.27826 -0.00057 -0.00195 -0.00203 -0.00395 -2.28220 D91 -1.93908 -0.00050 -0.00127 -0.00171 -0.00297 -1.94205 D92 -3.11321 -0.00010 -0.00713 -0.00183 -0.00894 -3.12215 D93 -0.25998 -0.00049 0.00386 -0.00057 0.00330 -0.25668 D94 1.33293 0.00040 0.00016 -0.00191 -0.00175 1.33117 D95 1.67210 0.00048 0.00084 -0.00160 -0.00077 1.67133 D96 0.49797 0.00087 -0.00502 -0.00172 -0.00675 0.49122 D97 -2.93198 0.00049 0.00597 -0.00045 0.00549 -2.92649 D98 0.37607 0.00019 0.00456 0.00236 0.00689 0.38296 D99 2.26564 0.00060 0.00328 0.00297 0.00623 2.27187 D100 -1.34931 -0.00037 0.00104 0.00345 0.00449 -1.34482 D101 0.03228 0.00011 0.00427 0.00238 0.00664 0.03891 D102 1.92185 0.00052 0.00299 0.00299 0.00597 1.92783 D103 -1.69310 -0.00045 0.00075 0.00347 0.00423 -1.68887 D104 1.21801 -0.00030 0.00914 0.00154 0.01067 1.22868 D105 3.10759 0.00010 0.00787 0.00215 0.01001 3.11760 D106 -0.50737 -0.00087 0.00562 0.00264 0.00827 -0.49909 D107 -1.63518 0.00008 -0.00183 0.00030 -0.00155 -1.63674 D108 0.25439 0.00049 -0.00310 0.00091 -0.00222 0.25218 D109 2.92263 -0.00048 -0.00535 0.00139 -0.00396 2.91867 Item Value Threshold Converged? Maximum Force 0.000790 0.000450 NO RMS Force 0.000182 0.000300 YES Maximum Displacement 0.015785 0.001800 NO RMS Displacement 0.002573 0.001200 NO Predicted change in Energy=-3.768685D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.304086 1.378011 -0.338659 2 1 0 -1.219234 0.842366 -0.509201 3 1 0 -0.377632 2.445275 -0.428724 4 6 0 0.910920 0.757080 -0.553757 5 6 0 2.112695 1.397619 -0.321338 6 1 0 0.919786 -0.315589 -0.640247 7 1 0 3.038089 0.874260 -0.473930 8 1 0 2.172105 2.465287 -0.416063 9 6 0 -0.319806 1.360658 1.861207 10 1 0 -1.250342 1.869514 2.030875 11 1 0 -0.368225 0.290380 1.931187 12 6 0 0.876627 2.007452 2.104462 13 6 0 2.096608 1.398883 1.878612 14 1 0 0.858589 3.076212 2.227534 15 1 0 3.007094 1.939762 2.058078 16 1 0 2.180245 0.331364 1.956504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074009 0.000000 3 H 1.073580 1.812205 0.000000 4 C 1.381326 2.132326 2.127441 0.000000 5 C 2.416923 3.383098 2.703858 1.381511 0.000000 6 H 2.111184 2.435866 3.057844 1.076186 2.111828 7 H 3.382632 4.257589 3.759958 2.131890 1.074031 8 H 2.705491 3.760815 2.549847 2.127797 1.073507 9 C 2.199991 2.587747 2.534467 2.776876 3.268323 10 H 2.598397 2.740071 2.672593 3.548082 4.131055 11 H 2.517788 2.642801 3.195754 2.833543 3.529138 12 C 2.785520 3.547012 2.860400 2.937811 2.790030 13 C 3.268036 4.123854 3.541272 2.781040 2.200010 14 H 3.289536 4.098431 2.997004 3.621697 3.299577 15 H 4.125994 5.065279 4.230379 3.551671 2.599132 16 H 3.540501 4.230519 4.086646 2.844966 2.515955 6 7 8 9 10 6 H 0.000000 7 H 2.435284 0.000000 8 H 3.058076 1.812359 0.000000 9 C 3.256327 4.118847 3.551870 0.000000 10 H 4.076644 5.065098 4.249188 1.074067 0.000000 11 H 2.939123 4.210520 4.085717 1.073656 1.811556 12 C 3.596082 3.550231 2.870700 1.381653 2.132707 13 C 3.266339 2.587676 2.531492 2.416779 3.383305 14 H 4.442097 4.110562 3.014491 2.113276 2.437701 15 H 4.089550 2.747238 2.663599 3.382659 4.258103 16 H 2.958111 2.633940 3.191045 2.705325 3.760368 11 12 13 14 15 11 H 0.000000 12 C 2.127914 0.000000 13 C 2.703136 1.381925 0.000000 14 H 3.058391 1.075975 2.113734 0.000000 15 H 3.758902 2.132047 1.074124 2.436454 0.000000 16 H 2.548926 2.128516 1.073620 3.058501 1.811337 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 1.071386 -1.207771 -0.258136 2 1 0 1.349474 -2.130496 0.215933 3 1 0 0.917383 -1.269180 -1.318837 4 6 0 1.433090 -0.001900 0.310289 5 6 0 1.073859 1.209134 -0.249107 6 1 0 1.759663 -0.006521 1.335719 7 1 0 1.349791 2.127048 0.235494 8 1 0 0.925612 1.280638 -1.309921 9 6 0 -1.067780 -1.207596 0.255602 10 1 0 -1.357122 -2.130701 -0.211065 11 1 0 -0.894730 -1.268324 1.313478 12 6 0 -1.439031 -0.001750 -0.307491 13 6 0 -1.069597 1.209165 0.246513 14 1 0 -1.800447 -0.006078 -1.320942 15 1 0 -1.357605 2.127356 -0.230686 16 1 0 -0.903579 1.280571 1.304813 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5552664 3.6708395 2.3336856 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 227.7448537239 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) = -231.615091455 A.U. after 10 cycles Convg = 0.8821D-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 0.000512310 -0.000537318 0.010934424 2 1 -0.000118827 0.000016239 -0.000230704 3 1 -0.000242606 -0.000264332 0.000930770 4 6 0.000049121 -0.000757382 0.000769811 5 6 -0.000739024 -0.000374504 0.011088629 6 1 0.000049049 0.000080508 -0.001017251 7 1 0.000149743 0.000124481 -0.000319713 8 1 0.000196801 -0.000217636 0.000896694 9 6 0.000728321 0.000468092 -0.010908047 10 1 -0.000125045 0.000075424 -0.000042901 11 1 -0.000192371 0.000453217 -0.000470322 12 6 0.000095703 0.000232258 -0.000228551 13 6 -0.000615336 0.000284779 -0.010818041 14 1 0.000013908 0.000007534 -0.000007414 15 1 0.000156393 -0.000006593 -0.000044284 16 1 0.000081859 0.000415234 -0.000533102 ------------------------------------------------------------------- Cartesian Forces: Max 0.011088629 RMS 0.003183222 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002266129 RMS 0.000479296 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= -8.34D-05 DEPred=-3.77D-05 R= 2.21D+00 SS= 1.41D+00 RLast= 7.70D-02 DXNew= 2.4000D+00 2.3087D-01 Trust test= 2.21D+00 RLast= 7.70D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00815 0.01339 0.01828 0.01942 0.02507 Eigenvalues --- 0.03030 0.03372 0.03917 0.03959 0.04015 Eigenvalues --- 0.04191 0.04399 0.04688 0.04821 0.05445 Eigenvalues --- 0.05462 0.05870 0.06072 0.06391 0.06559 Eigenvalues --- 0.07172 0.07334 0.09391 0.09719 0.09734 Eigenvalues --- 0.10607 0.25705 0.26062 0.26220 0.26283 Eigenvalues --- 0.27624 0.28019 0.29219 0.29402 0.32117 Eigenvalues --- 0.32465 0.33196 0.36519 0.36547 0.37824 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 4 RFO step: Lambda=-1.33755079D-05. DidBck=F Rises=F RFO-DIIS coefs: 3.22108 -3.06994 1.92166 -1.08465 0.01186 Iteration 1 RMS(Cart)= 0.00392065 RMS(Int)= 0.00004351 Iteration 2 RMS(Cart)= 0.00001804 RMS(Int)= 0.00003688 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003688 Iteration 1 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000162 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02958 0.00057 0.00026 0.00013 0.00044 2.03002 R2 2.02877 0.00043 0.00008 -0.00111 -0.00093 2.02784 R3 2.61033 0.00044 -0.00072 0.00015 -0.00058 2.60974 R4 4.15738 -0.00226 -0.00005 0.00000 -0.00003 4.15735 R5 4.91026 -0.00131 0.00827 -0.00076 0.00747 4.91773 R6 4.75793 -0.00143 -0.00937 -0.00138 -0.01072 4.74721 R7 5.26387 -0.00117 0.00028 0.00024 0.00053 5.26440 R8 4.89013 -0.00120 0.01553 0.00045 0.01590 4.90603 R9 4.78945 -0.00152 -0.02017 -0.00379 -0.02393 4.76552 R10 5.40537 -0.00073 -0.01956 -0.00314 -0.02272 5.38266 R11 2.61068 0.00043 -0.00139 0.00043 -0.00095 2.60973 R12 2.03370 0.00000 -0.00123 0.00096 -0.00027 2.03343 R13 5.24754 -0.00113 0.00540 0.00142 0.00683 5.25437 R14 5.35462 -0.00057 -0.00233 0.00063 -0.00171 5.35291 R15 5.55166 -0.00037 0.00575 0.00111 0.00681 5.55847 R16 5.25540 -0.00111 0.00337 0.00076 0.00413 5.25953 R17 5.37621 -0.00059 -0.00901 -0.00105 -0.01007 5.36613 R18 2.02962 0.00058 0.00017 0.00019 0.00040 2.03003 R19 2.02863 0.00042 0.00007 -0.00103 -0.00086 2.02777 R20 5.27239 -0.00122 -0.00283 -0.00008 -0.00289 5.26950 R21 4.15742 -0.00227 -0.00006 0.00000 -0.00004 4.15737 R22 4.91165 -0.00131 0.00751 -0.00093 0.00653 4.91818 R23 4.75447 -0.00141 -0.00843 -0.00148 -0.00986 4.74461 R24 4.89000 -0.00120 0.01429 0.00080 0.01502 4.90502 R25 5.42484 -0.00075 -0.02455 -0.00477 -0.02934 5.39549 R26 4.78383 -0.00152 -0.01809 -0.00358 -0.02164 4.76219 R27 2.02969 0.00064 -0.00003 0.00035 0.00036 2.03005 R28 2.02892 0.00030 -0.00018 -0.00089 -0.00101 2.02791 R29 2.61095 0.00040 -0.00096 0.00015 -0.00083 2.61011 R30 2.61146 0.00040 -0.00150 0.00019 -0.00133 2.61013 R31 2.03330 0.00001 -0.00035 0.00025 -0.00010 2.03320 R32 2.02980 0.00063 -0.00042 0.00066 0.00028 2.03008 R33 2.02885 0.00029 -0.00029 -0.00080 -0.00102 2.02783 A1 2.00877 -0.00022 -0.00413 0.00150 -0.00267 2.00610 A2 2.09506 -0.00026 0.00288 -0.00092 0.00184 2.09690 A3 1.49958 0.00020 0.00547 0.00109 0.00657 1.50614 A4 1.47666 0.00012 0.00962 -0.00015 0.00948 1.48614 A5 2.23084 0.00051 0.00883 0.00020 0.00900 2.23984 A6 2.08756 0.00012 0.00106 -0.00015 0.00087 2.08842 A7 1.43388 -0.00003 -0.00850 -0.00240 -0.01086 1.42302 A8 2.09824 0.00036 -0.01037 -0.00188 -0.01229 2.08594 A9 2.14999 0.00052 0.00183 0.00081 0.00265 2.15264 A10 0.72321 0.00034 -0.00118 0.00052 -0.00068 0.72253 A11 0.81178 0.00034 0.00000 -0.00019 -0.00019 0.81159 A12 0.81990 0.00038 0.00067 -0.00011 0.00053 0.82043 A13 2.13004 -0.00032 -0.00260 -0.00001 -0.00255 2.12749 A14 2.05761 0.00011 0.00277 0.00030 0.00303 2.06064 A15 1.70629 -0.00022 -0.00254 -0.00034 -0.00288 1.70341 A16 1.89897 -0.00017 -0.00286 -0.00058 -0.00349 1.89548 A17 2.05838 0.00012 0.00256 0.00026 0.00279 2.06117 A18 1.70970 -0.00024 -0.00368 -0.00052 -0.00418 1.70552 A19 1.89814 -0.00016 -0.00252 -0.00062 -0.00317 1.89497 A20 1.86523 0.00031 0.01401 0.00279 0.01677 1.88199 A21 1.48071 0.00019 0.01403 0.00303 0.01710 1.49781 A22 2.09098 0.00037 0.01457 0.00291 0.01745 2.10843 A23 1.87214 0.00029 0.01198 0.00233 0.01427 1.88641 A24 1.48879 0.00018 0.01161 0.00246 0.01414 1.50294 A25 0.89971 0.00027 -0.00169 -0.00019 -0.00188 0.89783 A26 1.00382 0.00030 -0.00119 -0.00015 -0.00137 1.00244 A27 0.75440 0.00021 -0.00021 -0.00028 -0.00053 0.75388 A28 1.00446 0.00032 -0.00113 -0.00036 -0.00151 1.00294 A29 0.93100 0.00029 -0.00091 -0.00018 -0.00112 0.92988 A30 0.75323 0.00020 -0.00008 -0.00007 -0.00019 0.75304 A31 2.09403 -0.00028 0.00266 -0.00056 0.00197 2.09600 A32 2.08797 0.00018 0.00169 -0.00052 0.00115 2.08912 A33 2.15324 0.00053 0.00120 0.00051 0.00170 2.15494 A34 2.00911 -0.00027 -0.00447 0.00158 -0.00288 2.00623 A35 2.22907 0.00052 0.00869 0.00047 0.00912 2.23819 A36 1.50596 0.00020 0.00308 0.00067 0.00380 1.50976 A37 1.46961 0.00015 0.01106 0.00044 0.01151 1.48112 A38 1.42456 -0.00003 -0.00582 -0.00176 -0.00755 1.41701 A39 2.09427 0.00036 -0.00891 -0.00166 -0.01065 2.08362 A40 0.81056 0.00034 0.00031 -0.00004 0.00027 0.81083 A41 0.81943 0.00037 0.00060 0.00005 0.00061 0.82004 A42 0.72324 0.00034 -0.00105 0.00054 -0.00053 0.72271 A43 0.72296 0.00035 -0.00076 0.00041 -0.00038 0.72258 A44 0.81466 0.00032 -0.00101 -0.00035 -0.00137 0.81329 A45 1.50922 0.00014 0.00206 0.00047 0.00254 1.51176 A46 1.41453 0.00007 -0.00209 -0.00086 -0.00293 1.41160 A47 2.16038 0.00049 -0.00143 0.00002 -0.00141 2.15897 A48 0.81944 0.00042 0.00090 -0.00011 0.00075 0.82019 A49 1.49092 0.00002 0.00494 -0.00121 0.00374 1.49466 A50 2.07654 0.00049 -0.00272 -0.00034 -0.00313 2.07342 A51 2.24508 0.00043 0.00397 -0.00078 0.00315 2.24823 A52 2.00745 -0.00022 -0.00450 0.00191 -0.00268 2.00477 A53 2.09512 -0.00026 0.00321 -0.00126 0.00195 2.09707 A54 2.08775 0.00012 0.00121 -0.00015 0.00102 2.08877 A55 0.89671 0.00029 -0.00085 0.00009 -0.00075 0.89597 A56 0.99707 0.00038 0.00118 0.00019 0.00136 0.99843 A57 1.70253 -0.00018 -0.00107 -0.00014 -0.00122 1.70131 A58 1.89407 0.00013 0.00566 0.00048 0.00612 1.90018 A59 0.75093 0.00025 0.00100 -0.00007 0.00089 0.75181 A60 0.99766 0.00036 0.00084 0.00022 0.00104 0.99870 A61 0.92215 0.00037 0.00194 0.00036 0.00229 0.92444 A62 1.88575 -0.00008 0.00155 0.00021 0.00172 1.88747 A63 1.51267 -0.00002 0.00460 0.00053 0.00516 1.51783 A64 0.74977 0.00026 0.00137 0.00002 0.00135 0.75112 A65 2.12522 0.00018 0.00492 0.00009 0.00499 2.13021 A66 1.69939 -0.00019 -0.00037 0.00018 -0.00020 1.69920 A67 1.90074 0.00011 0.00402 -0.00004 0.00395 1.90469 A68 1.88689 -0.00008 0.00119 0.00015 0.00131 1.88819 A69 1.52035 -0.00003 0.00265 -0.00008 0.00262 1.52298 A70 2.12885 -0.00031 -0.00163 -0.00020 -0.00177 2.12708 A71 2.06078 0.00009 0.00133 0.00019 0.00148 2.06226 A72 2.06113 0.00009 0.00176 0.00010 0.00185 2.06297 A73 0.81369 0.00031 -0.00091 -0.00015 -0.00108 0.81262 A74 0.81911 0.00042 0.00100 -0.00008 0.00089 0.82000 A75 2.24431 0.00043 0.00398 -0.00080 0.00314 2.24745 A76 0.72344 0.00033 -0.00092 0.00042 -0.00052 0.72292 A77 2.16405 0.00047 -0.00249 -0.00015 -0.00265 2.16139 A78 1.51635 0.00013 -0.00007 -0.00025 -0.00027 1.51609 A79 1.40608 0.00011 0.00036 -0.00049 -0.00011 1.40597 A80 1.48474 0.00002 0.00634 -0.00079 0.00556 1.49030 A81 2.07408 0.00050 -0.00205 -0.00033 -0.00246 2.07162 A82 2.09354 -0.00025 0.00369 -0.00109 0.00259 2.09613 A83 2.08839 0.00007 0.00030 0.00020 0.00047 2.08886 A84 2.00704 -0.00017 -0.00355 0.00159 -0.00205 2.00499 D1 -3.11784 -0.00003 -0.00876 0.00083 -0.00796 -3.12580 D2 -0.27189 -0.00040 0.00259 0.00298 0.00555 -0.26634 D3 -2.26633 -0.00065 -0.01119 0.00030 -0.01089 -2.27722 D4 -1.92510 -0.00056 -0.01080 0.00025 -0.01059 -1.93569 D5 0.49264 0.00088 -0.00670 -0.00060 -0.00733 0.48531 D6 -2.94460 0.00050 0.00465 0.00155 0.00618 -2.93842 D7 1.34415 0.00025 -0.00913 -0.00113 -0.01026 1.33389 D8 1.68538 0.00034 -0.00874 -0.00117 -0.00996 1.67542 D9 -1.26329 0.00046 0.00295 0.00226 0.00519 -1.25810 D10 1.58265 0.00009 0.01430 0.00441 0.01870 1.60135 D11 -0.41178 -0.00017 0.00052 0.00173 0.00226 -0.40952 D12 -0.07055 -0.00008 0.00091 0.00169 0.00256 -0.06799 D13 2.55246 -0.00008 0.00798 -0.00119 0.00681 2.55927 D14 3.00658 -0.00003 0.00898 -0.00121 0.00773 3.01430 D15 2.14614 -0.00002 0.00519 -0.00181 0.00339 2.14952 D16 -1.98942 0.00003 0.00871 -0.00158 0.00717 -1.98224 D17 3.08717 0.00004 -0.00134 0.00134 0.00000 3.08716 D18 -2.74190 0.00009 -0.00035 0.00132 0.00091 -2.74099 D19 2.68084 0.00010 -0.00414 0.00072 -0.00343 2.67741 D20 -1.45471 0.00015 -0.00062 0.00095 0.00036 -1.45435 D21 2.07277 -0.00007 0.00074 0.00042 0.00118 2.07395 D22 2.52688 -0.00003 0.00174 0.00039 0.00210 2.52898 D23 1.66644 -0.00002 -0.00205 -0.00020 -0.00224 1.66420 D24 -2.46911 0.00004 0.00147 0.00002 0.00155 -2.46757 D25 2.02668 0.00002 0.00004 -0.00013 -0.00003 2.02665 D26 3.11208 0.00005 0.00971 -0.00028 0.00945 3.12153 D27 -0.49897 -0.00089 0.00793 0.00133 0.00927 -0.48970 D28 1.24664 -0.00042 0.00201 -0.00116 0.00088 1.24752 D29 0.26626 0.00042 -0.00169 -0.00244 -0.00410 0.26216 D30 2.93839 -0.00052 -0.00347 -0.00083 -0.00428 2.93411 D31 -1.59918 -0.00005 -0.00939 -0.00332 -0.01267 -1.61186 D32 2.25491 0.00068 0.01373 0.00067 0.01440 2.26930 D33 -1.35614 -0.00026 0.01195 0.00227 0.01422 -1.34193 D34 0.38947 0.00021 0.00603 -0.00022 0.00582 0.39529 D35 1.90963 0.00061 0.01468 0.00094 0.01564 1.92527 D36 -1.70142 -0.00033 0.01290 0.00254 0.01546 -1.68595 D37 0.04419 0.00013 0.00698 0.00006 0.00707 0.05126 D38 2.67762 0.00009 -0.00349 0.00101 -0.00246 2.67516 D39 1.66482 -0.00004 -0.00241 0.00016 -0.00221 1.66261 D40 2.14617 -0.00002 0.00538 -0.00203 0.00332 2.14949 D41 -1.46823 0.00022 0.00269 0.00206 0.00481 -1.46342 D42 -2.48104 0.00009 0.00376 0.00122 0.00506 -2.47597 D43 -1.99968 0.00011 0.01155 -0.00098 0.01059 -1.98909 D44 3.08828 0.00002 -0.00181 0.00120 -0.00060 3.08768 D45 2.07548 -0.00011 -0.00074 0.00036 -0.00035 2.07513 D46 2.55683 -0.00009 0.00705 -0.00184 0.00518 2.56200 D47 -2.74004 0.00006 -0.00107 0.00109 -0.00002 -2.74006 D48 2.53034 -0.00007 0.00000 0.00024 0.00024 2.53058 D49 3.01169 -0.00005 0.00780 -0.00195 0.00576 3.01746 D50 0.93842 -0.00026 0.00196 0.00034 0.00226 0.94068 D51 -2.42995 0.00007 0.00025 0.00037 0.00062 -2.42933 D52 2.43157 -0.00009 -0.00095 -0.00030 -0.00129 2.43028 D53 -3.13191 -0.00002 -0.00249 -0.00067 -0.00318 -3.13509 D54 -1.72378 0.00016 0.00246 0.00088 0.00335 -1.72043 D55 3.13774 0.00000 0.00126 0.00021 0.00144 3.13919 D56 -2.42574 0.00007 -0.00027 -0.00016 -0.00044 -2.42618 D57 3.12884 0.00003 0.00374 0.00086 0.00462 3.13346 D58 1.70718 -0.00012 0.00254 0.00019 0.00271 1.70989 D59 2.42688 -0.00005 0.00101 -0.00018 0.00083 2.42771 D60 -2.68221 -0.00009 0.00438 -0.00053 0.00384 -2.67836 D61 -1.66802 0.00002 0.00298 0.00020 0.00315 -1.66487 D62 -2.12711 -0.00002 -0.01085 0.00063 -0.01020 -2.13731 D63 1.46356 -0.00021 -0.00180 -0.00154 -0.00339 1.46017 D64 2.47774 -0.00011 -0.00321 -0.00081 -0.00408 2.47366 D65 2.01866 -0.00014 -0.01704 -0.00038 -0.01743 2.00122 D66 -3.10711 0.00001 0.00686 0.00026 0.00712 -3.10000 D67 -2.09293 0.00012 0.00546 0.00099 0.00643 -2.08650 D68 -2.55201 0.00008 -0.00838 0.00142 -0.00692 -2.55894 D69 2.71994 -0.00002 0.00661 0.00042 0.00707 2.72701 D70 -2.54906 0.00009 0.00521 0.00115 0.00638 -2.54268 D71 -3.00815 0.00005 -0.00862 0.00158 -0.00697 -3.01512 D72 -2.54809 0.00009 -0.00856 0.00062 -0.00797 -2.55606 D73 -3.00344 0.00003 -0.00930 0.00080 -0.00849 -3.01193 D74 -2.12749 0.00000 -0.00990 0.00023 -0.00971 -2.13720 D75 2.00747 -0.00005 -0.01267 -0.00005 -0.01278 1.99470 D76 -3.10594 0.00000 0.00670 -0.00002 0.00669 -3.09926 D77 2.72190 -0.00006 0.00596 0.00016 0.00617 2.72806 D78 -2.68534 -0.00009 0.00536 -0.00041 0.00495 -2.68040 D79 1.44962 -0.00015 0.00260 -0.00069 0.00189 1.45150 D80 -2.09062 0.00013 0.00468 0.00078 0.00545 -2.08518 D81 -2.54597 0.00007 0.00394 0.00095 0.00493 -2.54105 D82 -1.67003 0.00004 0.00334 0.00039 0.00371 -1.66632 D83 2.46494 -0.00002 0.00057 0.00011 0.00064 2.46558 D84 2.01008 0.00011 0.00544 0.00060 0.00608 2.01617 D85 0.94608 -0.00023 0.00037 -0.00045 -0.00013 0.94596 D86 -0.40531 -0.00019 -0.00104 0.00100 -0.00005 -0.40536 D87 -0.06515 -0.00009 -0.00033 0.00108 0.00071 -0.06445 D88 -1.24526 0.00038 -0.00240 0.00074 -0.00167 -1.24693 D89 1.62021 -0.00014 0.00407 0.00114 0.00519 1.62540 D90 -2.28220 -0.00056 -0.00571 0.00140 -0.00431 -2.28652 D91 -1.94205 -0.00046 -0.00500 0.00148 -0.00356 -1.94561 D92 -3.12215 0.00001 -0.00708 0.00115 -0.00594 -3.12809 D93 -0.25668 -0.00051 -0.00061 0.00154 0.00092 -0.25576 D94 1.33117 0.00034 -0.00400 -0.00030 -0.00430 1.32688 D95 1.67133 0.00043 -0.00329 -0.00022 -0.00354 1.66779 D96 0.49122 0.00090 -0.00536 -0.00055 -0.00592 0.48530 D97 -2.92649 0.00039 0.00111 -0.00015 0.00094 -2.92555 D98 0.38296 0.00021 0.00725 0.00074 0.00798 0.39094 D99 2.27187 0.00057 0.00844 -0.00073 0.00771 2.27958 D100 -1.34482 -0.00031 0.00819 0.00137 0.00958 -1.33524 D101 0.03891 0.00011 0.00752 0.00101 0.00855 0.04746 D102 1.92783 0.00047 0.00871 -0.00046 0.00828 1.93611 D103 -1.68887 -0.00041 0.00846 0.00164 0.01015 -1.67872 D104 1.22868 -0.00037 0.00685 0.00063 0.00747 1.23615 D105 3.11760 -0.00001 0.00805 -0.00084 0.00720 3.12480 D106 -0.49909 -0.00089 0.00780 0.00126 0.00907 -0.49003 D107 -1.63674 0.00014 0.00043 0.00022 0.00066 -1.63607 D108 0.25218 0.00050 0.00163 -0.00125 0.00040 0.25257 D109 2.91867 -0.00038 0.00138 0.00085 0.00226 2.92093 Item Value Threshold Converged? Maximum Force 0.000378 0.000450 YES RMS Force 0.000100 0.000300 YES Maximum Displacement 0.029112 0.001800 NO RMS Displacement 0.003919 0.001200 NO Predicted change in Energy=-3.384970D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.303062 1.371756 -0.337658 2 1 0 -1.219400 0.839998 -0.515284 3 1 0 -0.376296 2.439249 -0.418973 4 6 0 0.911761 0.751666 -0.554225 5 6 0 2.111274 1.394779 -0.320212 6 1 0 0.922425 -0.319533 -0.655653 7 1 0 3.039528 0.878557 -0.481020 8 1 0 2.166988 2.463071 -0.404388 9 6 0 -0.318919 1.365837 1.862252 10 1 0 -1.250490 1.872571 2.033794 11 1 0 -0.367721 0.296067 1.931576 12 6 0 0.877415 2.012859 2.102865 13 6 0 2.095356 1.400817 1.879710 14 1 0 0.860642 3.081403 2.227541 15 1 0 3.008743 1.936129 2.062002 16 1 0 2.175189 0.333307 1.954212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074241 0.000000 3 H 1.073087 1.810444 0.000000 4 C 1.381017 2.133346 2.127280 0.000000 5 C 2.414508 3.382192 2.699754 1.381010 0.000000 6 H 2.112676 2.439597 3.058361 1.076043 2.112995 7 H 3.381820 4.259241 3.755991 2.132805 1.074245 8 H 2.701216 3.756899 2.543437 2.127664 1.073051 9 C 2.199976 2.596161 2.521804 2.780493 3.266470 10 H 2.602349 2.750450 2.664846 3.553814 4.131716 11 H 2.512113 2.647328 3.180940 2.832640 3.524646 12 C 2.785802 3.553441 2.848380 2.941414 2.788500 13 C 3.266493 4.127726 3.531480 2.783224 2.199987 14 H 3.295049 4.107745 2.991056 3.628845 3.301488 15 H 4.128552 5.071598 4.226921 3.555972 2.602586 16 H 3.531681 4.228284 4.071495 2.839636 2.510740 6 7 8 9 10 6 H 0.000000 7 H 2.438861 0.000000 8 H 3.058588 1.810493 0.000000 9 C 3.274332 4.124019 3.538547 0.000000 10 H 4.093898 5.071154 4.239407 1.074258 0.000000 11 H 2.955874 4.215360 4.071533 1.073123 1.809722 12 C 3.612686 3.554973 2.855172 1.381213 2.133643 13 C 3.280767 2.595623 2.520043 2.414592 3.382452 14 H 4.459035 4.115384 3.002653 2.113757 2.440429 15 H 4.101998 2.754336 2.658816 3.382081 4.259800 16 H 2.967661 2.640972 3.177886 2.700953 3.756453 11 12 13 14 15 11 H 0.000000 12 C 2.127693 0.000000 13 C 2.699983 1.381222 0.000000 14 H 3.058524 1.075924 2.114208 0.000000 15 H 3.755972 2.133100 1.074274 2.439958 0.000000 16 H 2.543283 2.127723 1.073080 3.058557 1.809826 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 1.071148 -1.206613 -0.257134 2 1 0 1.357682 -2.130475 0.210167 3 1 0 0.903636 -1.267646 -1.315307 4 6 0 1.436420 -0.000851 0.308483 5 6 0 1.072087 1.207888 -0.251339 6 1 0 1.782002 -0.003714 1.327518 7 1 0 1.356417 2.128746 0.223193 8 1 0 0.908415 1.275781 -1.309658 9 6 0 -1.068270 -1.207028 0.255492 10 1 0 -1.360891 -2.131238 -0.207366 11 1 0 -0.889739 -1.268131 1.311895 12 6 0 -1.439956 -0.001374 -0.306643 13 6 0 -1.070097 1.207556 0.249654 14 1 0 -1.807607 -0.004486 -1.317799 15 1 0 -1.362019 2.128543 -0.220059 16 1 0 -0.895889 1.275139 1.306340 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5634801 3.6665952 2.3330328 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 227.7773399643 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) = -231.615160035 A.U. after 11 cycles Convg = 0.7343D-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 -0.000345312 -0.000007564 0.011137064 2 1 0.000087203 -0.000193032 0.000168389 3 1 -0.000057376 -0.000017884 0.000301852 4 6 -0.000025666 -0.000320489 0.000082347 5 6 0.000222516 0.000080571 0.011173821 6 1 0.000032724 0.000064437 -0.000586731 7 1 -0.000050030 -0.000116539 0.000091165 8 1 -0.000004194 -0.000001570 0.000294960 9 6 -0.000173483 -0.000110536 -0.011109123 10 1 0.000089420 0.000303987 -0.000300246 11 1 0.000016345 0.000105118 -0.000073084 12 6 -0.000048322 0.000110950 0.000335723 13 6 0.000302716 -0.000202085 -0.011012136 14 1 0.000038706 0.000009189 -0.000105891 15 1 -0.000055734 0.000221379 -0.000289094 16 1 -0.000029512 0.000074067 -0.000109017 ------------------------------------------------------------------- Cartesian Forces: Max 0.011173821 RMS 0.003211823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002338380 RMS 0.000485473 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= -6.86D-05 DEPred=-3.38D-05 R= 2.03D+00 SS= 1.41D+00 RLast= 1.05D-01 DXNew= 2.4000D+00 3.1487D-01 Trust test= 2.03D+00 RLast= 1.05D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00703 0.01320 0.01823 0.01982 0.02473 Eigenvalues --- 0.02493 0.03317 0.03378 0.03910 0.03951 Eigenvalues --- 0.04009 0.04349 0.04652 0.04794 0.05464 Eigenvalues --- 0.05481 0.05876 0.06085 0.06371 0.06591 Eigenvalues --- 0.07074 0.07513 0.09359 0.09627 0.09726 Eigenvalues --- 0.10222 0.25744 0.26073 0.26183 0.26350 Eigenvalues --- 0.27601 0.28011 0.29194 0.29367 0.32115 Eigenvalues --- 0.32420 0.33219 0.36531 0.36546 0.39777 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-3.98760391D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.00351 -2.59919 2.06401 -1.00156 0.53323 Iteration 1 RMS(Cart)= 0.00170309 RMS(Int)= 0.00002001 Iteration 2 RMS(Cart)= 0.00000323 RMS(Int)= 0.00001966 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001966 Iteration 1 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000149 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03002 0.00055 0.00027 -0.00030 -0.00006 2.02996 R2 2.02784 0.00047 -0.00077 0.00036 -0.00044 2.02740 R3 2.60974 0.00074 0.00053 -0.00015 0.00039 2.61013 R4 4.15735 -0.00234 0.00000 0.00000 0.00000 4.15735 R5 4.91773 -0.00147 0.00055 -0.00128 -0.00069 4.91704 R6 4.74721 -0.00126 -0.00464 0.00040 -0.00426 4.74295 R7 5.26440 -0.00110 0.00185 0.00012 0.00196 5.26636 R8 4.90603 -0.00141 0.00312 -0.00036 0.00280 4.90884 R9 4.76552 -0.00130 -0.00922 -0.00089 -0.01012 4.75540 R10 5.38266 -0.00055 -0.00670 0.00028 -0.00643 5.37623 R11 2.60973 0.00076 0.00067 -0.00030 0.00037 2.61010 R12 2.03343 -0.00001 0.00055 -0.00070 -0.00014 2.03328 R13 5.25437 -0.00108 0.00378 0.00096 0.00473 5.25910 R14 5.35291 -0.00046 0.00031 0.00246 0.00276 5.35567 R15 5.55847 -0.00045 0.00448 0.00037 0.00487 5.56334 R16 5.25953 -0.00105 0.00284 0.00053 0.00338 5.26291 R17 5.36613 -0.00046 -0.00267 0.00137 -0.00131 5.36483 R18 2.03003 0.00056 0.00031 -0.00033 -0.00005 2.02997 R19 2.02777 0.00044 -0.00074 0.00034 -0.00043 2.02734 R20 5.26950 -0.00111 0.00078 -0.00026 0.00051 5.27001 R21 4.15737 -0.00233 -0.00001 0.00000 0.00000 4.15738 R22 4.91818 -0.00145 0.00024 -0.00140 -0.00112 4.91706 R23 4.74461 -0.00123 -0.00466 0.00050 -0.00417 4.74044 R24 4.90502 -0.00140 0.00336 -0.00021 0.00319 4.90821 R25 5.39549 -0.00055 -0.00943 -0.00067 -0.01010 5.38539 R26 4.76219 -0.00131 -0.00859 -0.00067 -0.00928 4.75291 R27 2.03005 0.00061 0.00038 -0.00039 -0.00003 2.03002 R28 2.02791 0.00038 -0.00061 0.00018 -0.00046 2.02745 R29 2.61011 0.00072 0.00047 -0.00014 0.00035 2.61047 R30 2.61013 0.00077 0.00044 -0.00015 0.00030 2.61044 R31 2.03320 0.00000 0.00017 -0.00022 -0.00006 2.03314 R32 2.03008 0.00060 0.00060 -0.00062 -0.00006 2.03003 R33 2.02783 0.00039 -0.00055 0.00014 -0.00044 2.02739 A1 2.00610 -0.00005 0.00061 0.00016 0.00079 2.00689 A2 2.09690 -0.00024 -0.00014 -0.00042 -0.00047 2.09642 A3 1.50614 0.00016 0.00185 0.00049 0.00232 1.50846 A4 1.48614 0.00008 0.00145 -0.00066 0.00078 1.48692 A5 2.23984 0.00050 0.00161 -0.00019 0.00143 2.24127 A6 2.08842 -0.00008 -0.00001 0.00035 0.00038 2.08880 A7 1.42302 0.00014 -0.00488 -0.00125 -0.00615 1.41687 A8 2.08594 0.00053 -0.00463 -0.00069 -0.00531 2.08063 A9 2.15264 0.00049 0.00168 0.00057 0.00225 2.15489 A10 0.72253 0.00039 0.00042 0.00013 0.00056 0.72310 A11 0.81159 0.00040 -0.00016 -0.00012 -0.00028 0.81131 A12 0.82043 0.00040 0.00008 0.00002 0.00012 0.82055 A13 2.12749 -0.00022 -0.00036 0.00031 -0.00008 2.12740 A14 2.06064 0.00005 0.00062 0.00002 0.00064 2.06129 A15 1.70341 -0.00011 -0.00113 -0.00013 -0.00127 1.70214 A16 1.89548 -0.00011 -0.00139 -0.00030 -0.00167 1.89381 A17 2.06117 0.00006 0.00050 -0.00006 0.00044 2.06160 A18 1.70552 -0.00012 -0.00157 -0.00029 -0.00186 1.70366 A19 1.89497 -0.00010 -0.00141 -0.00025 -0.00164 1.89333 A20 1.88199 0.00020 0.00534 0.00170 0.00705 1.88904 A21 1.49781 0.00007 0.00562 0.00181 0.00741 1.50522 A22 2.10843 0.00028 0.00532 0.00163 0.00696 2.11539 A23 1.88641 0.00019 0.00445 0.00136 0.00582 1.89223 A24 1.50294 0.00007 0.00458 0.00142 0.00596 1.50889 A25 0.89783 0.00041 -0.00053 -0.00009 -0.00062 0.89722 A26 1.00244 0.00039 -0.00023 -0.00001 -0.00023 1.00221 A27 0.75388 0.00024 -0.00039 -0.00013 -0.00051 0.75337 A28 1.00294 0.00040 -0.00043 -0.00004 -0.00046 1.00249 A29 0.92988 0.00031 0.00000 0.00011 0.00012 0.93000 A30 0.75304 0.00024 -0.00016 -0.00008 -0.00022 0.75282 A31 2.09600 -0.00025 0.00014 -0.00037 -0.00014 2.09586 A32 2.08912 -0.00004 -0.00024 0.00031 0.00009 2.08921 A33 2.15494 0.00049 0.00130 0.00038 0.00169 2.15663 A34 2.00623 -0.00008 0.00061 0.00011 0.00073 2.00696 A35 2.23819 0.00051 0.00193 -0.00002 0.00194 2.24012 A36 1.50976 0.00015 0.00106 0.00029 0.00130 1.51106 A37 1.48112 0.00010 0.00240 -0.00022 0.00217 1.48329 A38 1.41701 0.00013 -0.00370 -0.00078 -0.00450 1.41250 A39 2.08362 0.00052 -0.00413 -0.00054 -0.00464 2.07898 A40 0.81083 0.00041 0.00007 -0.00009 -0.00002 0.81081 A41 0.82004 0.00040 0.00025 0.00004 0.00031 0.82034 A42 0.72271 0.00039 0.00047 0.00008 0.00056 0.72328 A43 0.72258 0.00039 0.00040 0.00014 0.00056 0.72314 A44 0.81329 0.00039 -0.00048 -0.00026 -0.00072 0.81256 A45 1.51176 0.00012 0.00059 0.00007 0.00064 1.51240 A46 1.41160 0.00019 -0.00210 -0.00036 -0.00248 1.40912 A47 2.15897 0.00047 0.00038 0.00006 0.00044 2.15941 A48 0.82019 0.00041 0.00013 0.00008 0.00022 0.82041 A49 1.49466 0.00002 -0.00049 -0.00134 -0.00184 1.49282 A50 2.07342 0.00059 -0.00158 0.00028 -0.00128 2.07214 A51 2.24823 0.00045 -0.00026 -0.00083 -0.00107 2.24716 A52 2.00477 -0.00005 0.00085 0.00036 0.00126 2.00603 A53 2.09707 -0.00026 -0.00040 -0.00041 -0.00079 2.09628 A54 2.08877 -0.00006 0.00008 0.00022 0.00034 2.08910 A55 0.89597 0.00042 -0.00012 0.00001 -0.00011 0.89586 A56 0.99843 0.00043 0.00050 0.00029 0.00080 0.99923 A57 1.70131 -0.00009 -0.00070 0.00003 -0.00066 1.70064 A58 1.90018 0.00008 0.00129 0.00017 0.00146 1.90165 A59 0.75181 0.00026 0.00002 0.00006 0.00011 0.75192 A60 0.99870 0.00042 0.00047 0.00028 0.00076 0.99945 A61 0.92444 0.00035 0.00100 0.00054 0.00154 0.92598 A62 1.88747 -0.00006 0.00015 0.00035 0.00052 1.88799 A63 1.51783 -0.00006 0.00117 0.00010 0.00126 1.51909 A64 0.75112 0.00027 0.00018 0.00009 0.00029 0.75141 A65 2.13021 0.00015 0.00055 -0.00023 0.00032 2.13053 A66 1.69920 -0.00009 -0.00029 0.00018 -0.00012 1.69908 A67 1.90469 0.00007 0.00048 -0.00024 0.00024 1.90493 A68 1.88819 -0.00006 -0.00002 0.00028 0.00027 1.88847 A69 1.52298 -0.00007 0.00023 -0.00035 -0.00014 1.52283 A70 2.12708 -0.00022 -0.00033 0.00039 0.00002 2.12711 A71 2.06226 0.00006 0.00017 -0.00008 0.00009 2.06235 A72 2.06297 0.00004 0.00021 -0.00032 -0.00012 2.06286 A73 0.81262 0.00039 -0.00029 -0.00025 -0.00053 0.81208 A74 0.82000 0.00042 0.00017 0.00007 0.00024 0.82024 A75 2.24745 0.00045 -0.00030 -0.00079 -0.00106 2.24639 A76 0.72292 0.00038 0.00036 0.00009 0.00046 0.72338 A77 2.16139 0.00045 -0.00011 -0.00014 -0.00025 2.16115 A78 1.51609 0.00012 -0.00050 -0.00023 -0.00078 1.51531 A79 1.40597 0.00022 -0.00129 0.00005 -0.00126 1.40471 A80 1.49030 0.00002 0.00023 -0.00099 -0.00076 1.48954 A81 2.07162 0.00060 -0.00153 0.00037 -0.00114 2.07048 A82 2.09613 -0.00024 -0.00008 -0.00032 -0.00037 2.09576 A83 2.08886 -0.00010 0.00025 0.00019 0.00048 2.08934 A84 2.00499 -0.00002 0.00072 0.00035 0.00112 2.00611 D1 -3.12580 0.00003 -0.00007 0.00101 0.00096 -3.12484 D2 -0.26634 -0.00040 0.00300 0.00211 0.00512 -0.26123 D3 -2.27722 -0.00058 -0.00186 0.00056 -0.00131 -2.27852 D4 -1.93569 -0.00044 -0.00192 0.00058 -0.00133 -1.93701 D5 0.48531 0.00092 -0.00171 0.00076 -0.00093 0.48438 D6 -2.93842 0.00049 0.00135 0.00186 0.00323 -2.93519 D7 1.33389 0.00031 -0.00351 0.00031 -0.00319 1.33070 D8 1.67542 0.00045 -0.00357 0.00033 -0.00321 1.67221 D9 -1.25810 0.00044 0.00390 0.00182 0.00573 -1.25238 D10 1.60135 0.00001 0.00696 0.00292 0.00989 1.61124 D11 -0.40952 -0.00017 0.00210 0.00137 0.00347 -0.40606 D12 -0.06799 -0.00003 0.00204 0.00139 0.00345 -0.06455 D13 2.55927 -0.00016 0.00065 -0.00092 -0.00028 2.55899 D14 3.01430 -0.00013 0.00072 -0.00093 -0.00021 3.01409 D15 2.14952 -0.00008 -0.00011 -0.00107 -0.00119 2.14833 D16 -1.98224 -0.00004 0.00029 -0.00135 -0.00109 -1.98334 D17 3.08716 0.00004 0.00125 0.00103 0.00228 3.08944 D18 -2.74099 0.00008 0.00132 0.00101 0.00235 -2.73864 D19 2.67741 0.00013 0.00050 0.00087 0.00137 2.67879 D20 -1.45435 0.00016 0.00089 0.00059 0.00147 -1.45288 D21 2.07395 -0.00011 0.00060 0.00078 0.00138 2.07532 D22 2.52898 -0.00008 0.00067 0.00077 0.00145 2.53043 D23 1.66420 -0.00003 -0.00016 0.00063 0.00047 1.66467 D24 -2.46757 0.00000 0.00024 0.00035 0.00057 -2.46700 D25 2.02665 0.00012 -0.00016 -0.00110 -0.00128 2.02537 D26 3.12153 -0.00002 0.00096 -0.00063 0.00033 3.12185 D27 -0.48970 -0.00091 0.00264 -0.00045 0.00217 -0.48753 D28 1.24752 -0.00042 -0.00177 -0.00104 -0.00282 1.24470 D29 0.26216 0.00042 -0.00212 -0.00174 -0.00387 0.25829 D30 2.93411 -0.00048 -0.00044 -0.00156 -0.00202 2.93209 D31 -1.61186 0.00001 -0.00485 -0.00215 -0.00701 -1.61887 D32 2.26930 0.00060 0.00346 0.00010 0.00356 2.27287 D33 -1.34193 -0.00030 0.00514 0.00027 0.00541 -1.33651 D34 0.39529 0.00019 0.00073 -0.00031 0.00042 0.39571 D35 1.92527 0.00047 0.00399 0.00026 0.00424 1.92952 D36 -1.68595 -0.00043 0.00567 0.00044 0.00609 -1.67986 D37 0.05126 0.00006 0.00126 -0.00014 0.00110 0.05236 D38 2.67516 0.00012 0.00083 0.00102 0.00184 2.67700 D39 1.66261 -0.00003 0.00007 0.00071 0.00076 1.66337 D40 2.14949 -0.00009 -0.00046 -0.00112 -0.00158 2.14791 D41 -1.46342 0.00021 0.00263 0.00145 0.00406 -1.45936 D42 -2.47597 0.00005 0.00187 0.00115 0.00298 -2.47299 D43 -1.98909 0.00000 0.00134 -0.00069 0.00064 -1.98845 D44 3.08768 0.00003 0.00098 0.00099 0.00197 3.08964 D45 2.07513 -0.00013 0.00022 0.00069 0.00089 2.07602 D46 2.56200 -0.00018 -0.00031 -0.00115 -0.00145 2.56056 D47 -2.74006 0.00006 0.00090 0.00091 0.00183 -2.73823 D48 2.53058 -0.00009 0.00014 0.00061 0.00075 2.53133 D49 3.01746 -0.00014 -0.00039 -0.00122 -0.00159 3.01587 D50 0.94068 -0.00038 0.00115 0.00071 0.00187 0.94255 D51 -2.42933 0.00005 0.00067 0.00035 0.00101 -2.42832 D52 2.43028 -0.00007 -0.00086 -0.00044 -0.00129 2.42899 D53 -3.13509 -0.00001 -0.00119 -0.00061 -0.00180 -3.13689 D54 -1.72043 0.00010 0.00203 0.00098 0.00300 -1.71743 D55 3.13919 -0.00001 0.00050 0.00019 0.00070 3.13988 D56 -2.42618 0.00004 0.00017 0.00002 0.00019 -2.42599 D57 3.13346 0.00002 0.00154 0.00060 0.00212 3.13559 D58 1.70989 -0.00010 0.00000 -0.00019 -0.00018 1.70971 D59 2.42771 -0.00004 -0.00033 -0.00036 -0.00069 2.42702 D60 -2.67836 -0.00012 -0.00014 -0.00078 -0.00091 -2.67927 D61 -1.66487 0.00002 0.00044 -0.00055 -0.00009 -1.66496 D62 -2.13731 0.00006 -0.00204 0.00017 -0.00187 -2.13917 D63 1.46017 -0.00020 -0.00196 -0.00124 -0.00318 1.45698 D64 2.47366 -0.00006 -0.00138 -0.00101 -0.00237 2.47129 D65 2.00122 -0.00002 -0.00386 -0.00029 -0.00414 1.99708 D66 -3.10000 0.00000 0.00150 -0.00008 0.00142 -3.09857 D67 -2.08650 0.00013 0.00208 0.00015 0.00224 -2.08426 D68 -2.55894 0.00017 -0.00040 0.00087 0.00047 -2.55847 D69 2.72701 -0.00003 0.00171 0.00005 0.00175 2.72875 D70 -2.54268 0.00010 0.00229 0.00028 0.00256 -2.54012 D71 -3.01512 0.00014 -0.00019 0.00100 0.00079 -3.01433 D72 -2.55606 0.00017 -0.00140 0.00064 -0.00074 -2.55681 D73 -3.01193 0.00012 -0.00127 0.00071 -0.00056 -3.01249 D74 -2.13720 0.00006 -0.00247 0.00014 -0.00230 -2.13951 D75 1.99470 0.00002 -0.00271 0.00023 -0.00244 1.99226 D76 -3.09926 -0.00001 0.00112 -0.00012 0.00100 -3.09826 D77 2.72806 -0.00006 0.00125 -0.00005 0.00118 2.72924 D78 -2.68040 -0.00012 0.00005 -0.00062 -0.00056 -2.68096 D79 1.45150 -0.00016 -0.00019 -0.00052 -0.00070 1.45081 D80 -2.08518 0.00014 0.00164 0.00003 0.00167 -2.08351 D81 -2.54105 0.00010 0.00177 0.00010 0.00185 -2.53920 D82 -1.66632 0.00004 0.00057 -0.00047 0.00011 -1.66621 D83 2.46558 0.00000 0.00034 -0.00038 -0.00003 2.46555 D84 2.01617 0.00015 0.00154 -0.00016 0.00136 2.01753 D85 0.94596 -0.00037 -0.00001 0.00043 0.00044 0.94640 D86 -0.40536 -0.00019 0.00107 0.00110 0.00216 -0.40320 D87 -0.06445 -0.00005 0.00120 0.00117 0.00239 -0.06205 D88 -1.24693 0.00038 0.00142 0.00102 0.00244 -1.24449 D89 1.62540 -0.00015 0.00152 0.00089 0.00241 1.62781 D90 -2.28652 -0.00052 0.00026 0.00131 0.00156 -2.28495 D91 -1.94561 -0.00039 0.00039 0.00139 0.00180 -1.94381 D92 -3.12809 0.00005 0.00061 0.00123 0.00185 -3.12625 D93 -0.25576 -0.00048 0.00071 0.00110 0.00182 -0.25394 D94 1.32688 0.00035 -0.00152 0.00081 -0.00070 1.32617 D95 1.66779 0.00049 -0.00139 0.00089 -0.00047 1.66732 D96 0.48530 0.00092 -0.00117 0.00073 -0.00042 0.48488 D97 -2.92555 0.00039 -0.00107 0.00060 -0.00045 -2.92600 D98 0.39094 0.00020 0.00184 -0.00005 0.00180 0.39273 D99 2.27958 0.00053 0.00091 -0.00079 0.00012 2.27971 D100 -1.33524 -0.00033 0.00352 -0.00017 0.00334 -1.33190 D101 0.04746 0.00006 0.00224 0.00005 0.00228 0.04974 D102 1.93611 0.00039 0.00131 -0.00069 0.00060 1.93671 D103 -1.67872 -0.00048 0.00392 -0.00007 0.00383 -1.67489 D104 1.23615 -0.00038 0.00075 -0.00024 0.00052 1.23667 D105 3.12480 -0.00005 -0.00018 -0.00098 -0.00116 3.12364 D106 -0.49003 -0.00091 0.00243 -0.00035 0.00207 -0.48796 D107 -1.63607 0.00015 0.00066 -0.00014 0.00052 -1.63556 D108 0.25257 0.00048 -0.00027 -0.00088 -0.00116 0.25142 D109 2.92093 -0.00039 0.00235 -0.00026 0.00207 2.92300 Item Value Threshold Converged? Maximum Force 0.000161 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.015396 0.001800 NO RMS Displacement 0.001703 0.001200 NO Predicted change in Energy=-4.492037D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.303246 1.369290 -0.337154 2 1 0 -1.218948 0.836759 -0.515547 3 1 0 -0.377344 2.436778 -0.414580 4 6 0 0.912152 0.750475 -0.555447 5 6 0 2.111367 1.393889 -0.319588 6 1 0 0.923677 -0.319960 -0.663800 7 1 0 3.039902 0.878765 -0.482104 8 1 0 2.165930 2.462390 -0.398820 9 6 0 -0.319243 1.367737 1.862761 10 1 0 -1.250011 1.876403 2.032823 11 1 0 -0.369045 0.298236 1.931748 12 6 0 0.877696 2.014042 2.103367 13 6 0 2.095374 1.401073 1.880331 14 1 0 0.861765 3.082587 2.227877 15 1 0 3.008873 1.936451 2.061690 16 1 0 2.174537 0.333618 1.952982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074209 0.000000 3 H 1.072854 1.810678 0.000000 4 C 1.381222 2.133219 2.127501 0.000000 5 C 2.414802 3.382276 2.700061 1.381205 0.000000 6 H 2.113197 2.439430 3.058492 1.075967 2.113378 7 H 3.382050 4.259188 3.756266 2.132875 1.074216 8 H 2.701018 3.756821 2.543452 2.127708 1.072823 9 C 2.199974 2.597644 2.516447 2.782998 3.266680 10 H 2.601984 2.752456 2.658073 3.555532 4.131044 11 H 2.509861 2.646052 3.174694 2.834100 3.524402 12 C 2.786838 3.555365 2.844976 2.943990 2.788771 13 C 3.266746 4.128367 3.528971 2.785014 2.199988 14 H 3.297275 4.110899 2.989154 3.631553 3.301937 15 H 4.128711 5.072075 4.224773 3.556990 2.601994 16 H 3.529411 4.226408 4.067029 2.838943 2.508532 6 7 8 9 10 6 H 0.000000 7 H 2.438926 0.000000 8 H 3.058574 1.810699 0.000000 9 C 3.282786 4.125693 3.533992 0.000000 10 H 4.101305 5.071834 4.233784 1.074240 0.000000 11 H 2.964821 4.217181 4.067088 1.072880 1.810229 12 C 3.620344 3.556494 2.849825 1.381399 2.133321 13 C 3.287465 2.597313 2.515134 2.414912 3.382425 14 H 4.465754 4.116444 2.997504 2.113954 2.439780 15 H 4.107033 2.755095 2.653540 3.382213 4.259406 16 H 2.973106 2.641152 3.172178 2.701200 3.756872 11 12 13 14 15 11 H 0.000000 12 C 2.127864 0.000000 13 C 2.700418 1.381383 0.000000 14 H 3.058627 1.075893 2.114254 0.000000 15 H 3.756456 2.132997 1.074244 2.439533 0.000000 16 H 2.543917 2.127965 1.072849 3.058720 1.810251 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 1.070832 -1.206946 -0.256533 2 1 0 1.358998 -2.130199 0.210896 3 1 0 0.897769 -1.268830 -1.313527 4 6 0 1.438530 -0.000622 0.306809 5 6 0 1.071499 1.207852 -0.252304 6 1 0 1.792370 -0.002667 1.322928 7 1 0 1.358102 2.128979 0.220269 8 1 0 0.901209 1.274617 -1.309419 9 6 0 -1.068750 -1.207261 0.255395 10 1 0 -1.361216 -2.130644 -0.209167 11 1 0 -0.888215 -1.269351 1.311153 12 6 0 -1.441091 -0.000995 -0.305451 13 6 0 -1.070113 1.207647 0.251127 14 1 0 -1.810251 -0.003262 -1.316026 15 1 0 -1.361846 2.128751 -0.218404 16 1 0 -0.892365 1.274559 1.307031 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5641813 3.6641983 2.3314967 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 227.7521307198 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) = -231.615174234 A.U. after 10 cycles Convg = 0.6163D-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 -0.000129900 -0.000003719 0.011257785 2 1 0.000029611 -0.000130357 0.000157232 3 1 -0.000088618 0.000075419 0.000035626 4 6 -0.000004127 0.000011118 0.000091095 5 6 -0.000019348 0.000078752 0.011240087 6 1 0.000017203 0.000016147 -0.000381084 7 1 -0.000010626 -0.000080053 0.000108349 8 1 0.000051812 0.000093237 0.000033514 9 6 0.000045676 -0.000030560 -0.011183828 10 1 0.000029121 0.000182781 -0.000256754 11 1 -0.000036353 -0.000014328 0.000110163 12 6 -0.000018347 -0.000214973 0.000146130 13 6 0.000102505 -0.000117185 -0.011136651 14 1 0.000028222 0.000028810 -0.000099057 15 1 -0.000008213 0.000137450 -0.000232940 16 1 0.000011380 -0.000032539 0.000110335 ------------------------------------------------------------------- Cartesian Forces: Max 0.011257785 RMS 0.003236360 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002340593 RMS 0.000484225 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= -1.42D-05 DEPred=-4.49D-06 R= 3.16D+00 SS= 1.41D+00 RLast= 3.89D-02 DXNew= 2.4000D+00 1.1665D-01 Trust test= 3.16D+00 RLast= 3.89D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00637 0.01363 0.01501 0.01825 0.02124 Eigenvalues --- 0.02489 0.02752 0.03349 0.03901 0.03948 Eigenvalues --- 0.04007 0.04356 0.04646 0.04786 0.05459 Eigenvalues --- 0.05472 0.05907 0.06045 0.06120 0.06591 Eigenvalues --- 0.06690 0.07359 0.09330 0.09569 0.09724 Eigenvalues --- 0.10318 0.25726 0.26088 0.26256 0.26379 Eigenvalues --- 0.27598 0.28020 0.29168 0.29418 0.32106 Eigenvalues --- 0.32407 0.33227 0.36535 0.36549 0.39309 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-2.80423373D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.33367 -1.81829 0.83025 -0.37390 0.02827 Iteration 1 RMS(Cart)= 0.00154305 RMS(Int)= 0.00000530 Iteration 2 RMS(Cart)= 0.00000279 RMS(Int)= 0.00000407 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000407 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02996 0.00057 -0.00029 0.00031 0.00001 2.02997 R2 2.02740 0.00048 -0.00027 0.00016 -0.00012 2.02728 R3 2.61013 0.00068 0.00020 -0.00003 0.00017 2.61031 R4 4.15735 -0.00234 0.00001 0.00000 0.00000 4.15735 R5 4.91704 -0.00145 -0.00271 -0.00055 -0.00326 4.91378 R6 4.74295 -0.00119 -0.00157 0.00102 -0.00055 4.74240 R7 5.26636 -0.00118 0.00086 0.00023 0.00109 5.26745 R8 4.90884 -0.00141 -0.00057 0.00038 -0.00019 4.90865 R9 4.75540 -0.00120 -0.00531 -0.00020 -0.00551 4.74989 R10 5.37623 -0.00051 -0.00263 0.00123 -0.00139 5.37483 R11 2.61010 0.00068 0.00023 -0.00005 0.00018 2.61028 R12 2.03328 0.00002 -0.00021 0.00026 0.00005 2.03333 R13 5.25910 -0.00117 0.00286 0.00091 0.00377 5.26287 R14 5.35567 -0.00044 0.00338 0.00315 0.00653 5.36221 R15 5.56334 -0.00058 0.00195 0.00039 0.00234 5.56568 R16 5.26291 -0.00114 0.00176 0.00059 0.00236 5.26527 R17 5.36483 -0.00044 0.00045 0.00231 0.00276 5.36759 R18 2.02997 0.00059 -0.00029 0.00031 0.00002 2.03000 R19 2.02734 0.00047 -0.00026 0.00016 -0.00011 2.02724 R20 5.27001 -0.00120 0.00007 -0.00023 -0.00016 5.26985 R21 4.15738 -0.00233 0.00002 0.00000 0.00002 4.15739 R22 4.91706 -0.00143 -0.00303 -0.00046 -0.00349 4.91357 R23 4.74044 -0.00115 -0.00160 0.00136 -0.00024 4.74020 R24 4.90821 -0.00140 0.00007 0.00034 0.00042 4.90863 R25 5.38539 -0.00051 -0.00530 0.00046 -0.00483 5.38056 R26 4.75291 -0.00122 -0.00486 0.00012 -0.00473 4.74818 R27 2.03002 0.00061 -0.00025 0.00025 0.00001 2.03003 R28 2.02745 0.00042 -0.00032 0.00017 -0.00016 2.02729 R29 2.61047 0.00064 0.00023 -0.00013 0.00010 2.61057 R30 2.61044 0.00067 0.00026 -0.00019 0.00008 2.61051 R31 2.03314 0.00002 -0.00010 0.00016 0.00006 2.03321 R32 2.03003 0.00060 -0.00031 0.00033 0.00002 2.03005 R33 2.02739 0.00043 -0.00031 0.00018 -0.00014 2.02725 A1 2.00689 -0.00008 0.00148 -0.00054 0.00094 2.00783 A2 2.09642 -0.00023 -0.00106 -0.00003 -0.00108 2.09534 A3 1.50846 0.00015 0.00121 0.00027 0.00149 1.50996 A4 1.48692 0.00007 -0.00132 -0.00028 -0.00161 1.48532 A5 2.24127 0.00049 -0.00037 0.00004 -0.00033 2.24094 A6 2.08880 -0.00007 0.00036 0.00037 0.00073 2.08953 A7 1.41687 0.00019 -0.00422 -0.00063 -0.00486 1.41201 A8 2.08063 0.00058 -0.00294 -0.00033 -0.00327 2.07736 A9 2.15489 0.00047 0.00160 0.00058 0.00217 2.15706 A10 0.72310 0.00038 0.00074 -0.00010 0.00065 0.72374 A11 0.81131 0.00039 -0.00024 0.00009 -0.00015 0.81116 A12 0.82055 0.00040 0.00005 -0.00001 0.00004 0.82059 A13 2.12740 -0.00022 0.00056 0.00027 0.00082 2.12823 A14 2.06129 0.00005 0.00015 -0.00010 0.00005 2.06133 A15 1.70214 -0.00010 -0.00046 -0.00012 -0.00058 1.70155 A16 1.89381 -0.00010 -0.00079 -0.00032 -0.00111 1.89270 A17 2.06160 0.00006 -0.00002 -0.00003 -0.00005 2.06155 A18 1.70366 -0.00011 -0.00081 -0.00029 -0.00110 1.70255 A19 1.89333 -0.00008 -0.00077 -0.00026 -0.00102 1.89231 A20 1.88904 0.00015 0.00449 0.00119 0.00567 1.89471 A21 1.50522 0.00002 0.00480 0.00132 0.00611 1.51133 A22 2.11539 0.00023 0.00441 0.00106 0.00548 2.12086 A23 1.89223 0.00015 0.00364 0.00091 0.00455 1.89678 A24 1.50889 0.00002 0.00379 0.00101 0.00479 1.51368 A25 0.89722 0.00040 -0.00020 -0.00008 -0.00027 0.89694 A26 1.00221 0.00038 0.00006 -0.00005 0.00001 1.00222 A27 0.75337 0.00025 -0.00033 -0.00016 -0.00049 0.75288 A28 1.00249 0.00040 -0.00015 -0.00004 -0.00019 1.00230 A29 0.93000 0.00030 0.00031 0.00009 0.00041 0.93040 A30 0.75282 0.00024 -0.00008 -0.00015 -0.00022 0.75260 A31 2.09586 -0.00024 -0.00070 -0.00012 -0.00081 2.09505 A32 2.08921 -0.00002 0.00000 0.00048 0.00048 2.08969 A33 2.15663 0.00048 0.00110 0.00045 0.00154 2.15817 A34 2.00696 -0.00012 0.00147 -0.00056 0.00091 2.00787 A35 2.24012 0.00049 0.00017 0.00009 0.00027 2.24039 A36 1.51106 0.00014 0.00065 0.00003 0.00069 1.51175 A37 1.48329 0.00009 -0.00017 0.00001 -0.00016 1.48313 A38 1.41250 0.00018 -0.00307 -0.00025 -0.00333 1.40918 A39 2.07898 0.00057 -0.00255 -0.00015 -0.00269 2.07628 A40 0.81081 0.00040 -0.00007 0.00012 0.00005 0.81086 A41 0.82034 0.00039 0.00021 -0.00002 0.00019 0.82053 A42 0.72328 0.00038 0.00069 -0.00007 0.00062 0.72390 A43 0.72314 0.00038 0.00067 -0.00006 0.00061 0.72375 A44 0.81256 0.00039 -0.00052 -0.00008 -0.00059 0.81197 A45 1.51240 0.00011 0.00017 -0.00017 0.00002 1.51242 A46 1.40912 0.00021 -0.00177 0.00005 -0.00172 1.40741 A47 2.15941 0.00046 0.00032 0.00017 0.00047 2.15988 A48 0.82041 0.00041 0.00010 0.00003 0.00013 0.82055 A49 1.49282 0.00004 -0.00308 -0.00084 -0.00392 1.48890 A50 2.07214 0.00062 -0.00036 0.00049 0.00012 2.07226 A51 2.24716 0.00045 -0.00198 -0.00056 -0.00255 2.24461 A52 2.00603 -0.00010 0.00207 -0.00064 0.00144 2.00747 A53 2.09628 -0.00024 -0.00140 0.00022 -0.00119 2.09510 A54 2.08910 -0.00004 0.00025 0.00028 0.00053 2.08964 A55 0.89586 0.00041 0.00014 0.00006 0.00020 0.89606 A56 0.99923 0.00042 0.00070 0.00030 0.00100 1.00023 A57 1.70064 -0.00008 -0.00011 0.00007 -0.00004 1.70061 A58 1.90165 0.00007 0.00043 -0.00008 0.00035 1.90200 A59 0.75192 0.00026 0.00008 -0.00001 0.00008 0.75200 A60 0.99945 0.00040 0.00070 0.00024 0.00095 1.00040 A61 0.92598 0.00033 0.00126 0.00054 0.00180 0.92778 A62 1.88799 -0.00005 0.00065 0.00029 0.00094 1.88892 A63 1.51909 -0.00007 0.00036 -0.00006 0.00030 1.51939 A64 0.75141 0.00027 0.00018 0.00007 0.00025 0.75165 A65 2.13053 0.00014 -0.00050 -0.00041 -0.00090 2.12963 A66 1.69908 -0.00009 0.00034 0.00019 0.00053 1.69961 A67 1.90493 0.00006 -0.00053 -0.00036 -0.00090 1.90404 A68 1.88847 -0.00005 0.00050 0.00025 0.00075 1.88922 A69 1.52283 -0.00008 -0.00073 -0.00039 -0.00112 1.52172 A70 2.12711 -0.00021 0.00051 0.00044 0.00095 2.12806 A71 2.06235 0.00005 -0.00011 -0.00028 -0.00038 2.06197 A72 2.06286 0.00003 -0.00049 -0.00024 -0.00073 2.06213 A73 0.81208 0.00039 -0.00036 -0.00007 -0.00043 0.81166 A74 0.82024 0.00042 0.00010 0.00007 0.00018 0.82041 A75 2.24639 0.00046 -0.00195 -0.00048 -0.00243 2.24396 A76 0.72338 0.00037 0.00058 -0.00009 0.00050 0.72388 A77 2.16115 0.00044 -0.00014 -0.00003 -0.00017 2.16098 A78 1.51531 0.00012 -0.00084 -0.00036 -0.00119 1.51412 A79 1.40471 0.00025 -0.00095 0.00051 -0.00044 1.40427 A80 1.48954 0.00003 -0.00225 -0.00058 -0.00283 1.48671 A81 2.07048 0.00063 -0.00031 0.00068 0.00038 2.07086 A82 2.09576 -0.00022 -0.00110 0.00019 -0.00091 2.09485 A83 2.08934 -0.00010 0.00050 0.00016 0.00067 2.09000 A84 2.00611 -0.00006 0.00178 -0.00048 0.00131 2.00742 D1 -3.12484 0.00001 0.00248 0.00058 0.00307 -3.12177 D2 -0.26123 -0.00044 0.00536 0.00112 0.00648 -0.25474 D3 -2.27852 -0.00057 0.00123 0.00014 0.00138 -2.27715 D4 -1.93701 -0.00042 0.00122 0.00014 0.00136 -1.93565 D5 0.48438 0.00094 0.00017 0.00121 0.00138 0.48576 D6 -2.93519 0.00050 0.00305 0.00175 0.00480 -2.93039 D7 1.33070 0.00037 -0.00108 0.00077 -0.00031 1.33039 D8 1.67221 0.00052 -0.00110 0.00077 -0.00033 1.67188 D9 -1.25238 0.00041 0.00463 0.00141 0.00605 -1.24632 D10 1.61124 -0.00004 0.00751 0.00195 0.00947 1.62070 D11 -0.40606 -0.00017 0.00338 0.00097 0.00436 -0.40170 D12 -0.06455 -0.00002 0.00337 0.00097 0.00434 -0.06021 D13 2.55899 -0.00014 -0.00208 -0.00030 -0.00238 2.55660 D14 3.01409 -0.00010 -0.00217 -0.00042 -0.00259 3.01151 D15 2.14833 -0.00006 -0.00264 -0.00043 -0.00307 2.14526 D16 -1.98334 -0.00003 -0.00307 -0.00070 -0.00377 -1.98711 D17 3.08944 0.00004 0.00258 0.00076 0.00335 3.09279 D18 -2.73864 0.00008 0.00250 0.00064 0.00315 -2.73549 D19 2.67879 0.00013 0.00203 0.00063 0.00266 2.68145 D20 -1.45288 0.00015 0.00160 0.00036 0.00196 -1.45092 D21 2.07532 -0.00010 0.00140 0.00094 0.00234 2.07767 D22 2.53043 -0.00006 0.00132 0.00082 0.00214 2.53257 D23 1.66467 -0.00002 0.00084 0.00082 0.00166 1.66633 D24 -2.46700 0.00001 0.00041 0.00054 0.00095 -2.46604 D25 2.02537 0.00010 -0.00165 -0.00118 -0.00283 2.02253 D26 3.12185 0.00000 -0.00140 -0.00037 -0.00178 3.12008 D27 -0.48753 -0.00094 0.00085 -0.00100 -0.00015 -0.48768 D28 1.24470 -0.00038 -0.00264 -0.00068 -0.00333 1.24137 D29 0.25829 0.00044 -0.00431 -0.00090 -0.00521 0.25308 D30 2.93209 -0.00049 -0.00205 -0.00153 -0.00358 2.92851 D31 -1.61887 0.00006 -0.00555 -0.00121 -0.00676 -1.62562 D32 2.27287 0.00058 0.00056 0.00032 0.00088 2.27374 D33 -1.33651 -0.00036 0.00281 -0.00031 0.00250 -1.33401 D34 0.39571 0.00020 -0.00068 0.00001 -0.00067 0.39504 D35 1.92952 0.00044 0.00100 0.00053 0.00152 1.93104 D36 -1.67986 -0.00050 0.00325 -0.00011 0.00314 -1.67672 D37 0.05236 0.00006 -0.00025 0.00022 -0.00003 0.05233 D38 2.67700 0.00012 0.00240 0.00076 0.00316 2.68016 D39 1.66337 -0.00003 0.00121 0.00083 0.00203 1.66541 D40 2.14791 -0.00007 -0.00301 -0.00023 -0.00323 2.14468 D41 -1.45936 0.00019 0.00367 0.00103 0.00470 -1.45466 D42 -2.47299 0.00004 0.00248 0.00110 0.00358 -2.46941 D43 -1.98845 0.00000 -0.00174 0.00004 -0.00169 -1.99014 D44 3.08964 0.00003 0.00238 0.00076 0.00314 3.09278 D45 2.07602 -0.00012 0.00119 0.00083 0.00202 2.07803 D46 2.56056 -0.00016 -0.00303 -0.00023 -0.00325 2.55731 D47 -2.73823 0.00008 0.00215 0.00066 0.00280 -2.73542 D48 2.53133 -0.00007 0.00096 0.00073 0.00168 2.53301 D49 3.01587 -0.00011 -0.00327 -0.00033 -0.00359 3.01228 D50 0.94255 -0.00037 0.00154 0.00072 0.00226 0.94481 D51 -2.42832 0.00003 0.00090 0.00043 0.00133 -2.42699 D52 2.42899 -0.00005 -0.00104 -0.00045 -0.00148 2.42750 D53 -3.13689 -0.00001 -0.00140 -0.00036 -0.00176 -3.13865 D54 -1.71743 0.00008 0.00240 0.00104 0.00344 -1.71399 D55 3.13988 -0.00001 0.00046 0.00017 0.00062 3.14051 D56 -2.42599 0.00003 0.00009 0.00025 0.00035 -2.42565 D57 3.13559 0.00001 0.00147 0.00060 0.00207 3.13766 D58 1.70971 -0.00007 -0.00047 -0.00028 -0.00074 1.70897 D59 2.42702 -0.00003 -0.00083 -0.00019 -0.00102 2.42600 D60 -2.67927 -0.00012 -0.00166 -0.00062 -0.00227 -2.68154 D61 -1.66496 0.00001 -0.00068 -0.00075 -0.00142 -1.66638 D62 -2.13917 0.00005 0.00055 -0.00053 0.00002 -2.13915 D63 1.45698 -0.00018 -0.00296 -0.00079 -0.00375 1.45324 D64 2.47129 -0.00005 -0.00198 -0.00092 -0.00290 2.46840 D65 1.99708 -0.00001 -0.00075 -0.00069 -0.00145 1.99563 D66 -3.09857 -0.00001 0.00007 0.00004 0.00012 -3.09845 D67 -2.08426 0.00012 0.00105 -0.00009 0.00097 -2.08329 D68 -2.55847 0.00015 0.00228 0.00014 0.00241 -2.55606 D69 2.72875 -0.00005 0.00042 0.00021 0.00063 2.72938 D70 -2.54012 0.00008 0.00140 0.00008 0.00148 -2.53864 D71 -3.01433 0.00011 0.00262 0.00031 0.00292 -3.01141 D72 -2.55681 0.00016 0.00120 0.00026 0.00146 -2.55535 D73 -3.01249 0.00010 0.00147 0.00042 0.00189 -3.01060 D74 -2.13951 0.00006 0.00005 -0.00027 -0.00022 -2.13973 D75 1.99226 0.00002 0.00020 0.00008 0.00028 1.99254 D76 -3.09826 -0.00002 -0.00026 0.00005 -0.00021 -3.09847 D77 2.72924 -0.00007 0.00001 0.00021 0.00022 2.72946 D78 -2.68096 -0.00012 -0.00141 -0.00048 -0.00189 -2.68285 D79 1.45081 -0.00015 -0.00126 -0.00013 -0.00139 1.44942 D80 -2.08351 0.00013 0.00068 -0.00010 0.00057 -2.08294 D81 -2.53920 0.00008 0.00095 0.00005 0.00100 -2.53819 D82 -1.66621 0.00003 -0.00047 -0.00064 -0.00111 -1.66732 D83 2.46555 -0.00001 -0.00032 -0.00029 -0.00061 2.46495 D84 2.01753 0.00013 0.00013 -0.00026 -0.00013 2.01740 D85 0.94640 -0.00036 0.00046 0.00049 0.00095 0.94735 D86 -0.40320 -0.00019 0.00238 0.00088 0.00326 -0.39993 D87 -0.06205 -0.00004 0.00255 0.00088 0.00344 -0.05862 D88 -1.24449 0.00036 0.00233 0.00083 0.00316 -1.24133 D89 1.62781 -0.00015 0.00192 0.00046 0.00238 1.63019 D90 -2.28495 -0.00053 0.00311 0.00079 0.00390 -2.28105 D91 -1.94381 -0.00038 0.00327 0.00080 0.00408 -1.93973 D92 -3.12625 0.00002 0.00306 0.00074 0.00380 -3.12244 D93 -0.25394 -0.00049 0.00265 0.00037 0.00302 -0.25092 D94 1.32617 0.00039 0.00034 0.00128 0.00162 1.32779 D95 1.66732 0.00054 0.00051 0.00129 0.00179 1.66911 D96 0.48488 0.00094 0.00029 0.00123 0.00152 0.48640 D97 -2.92600 0.00043 -0.00012 0.00086 0.00074 -2.92527 D98 0.39273 0.00019 0.00045 0.00008 0.00053 0.39326 D99 2.27971 0.00054 -0.00187 -0.00030 -0.00217 2.27754 D100 -1.33190 -0.00038 0.00148 -0.00074 0.00074 -1.33115 D101 0.04974 0.00004 0.00081 0.00023 0.00103 0.05077 D102 1.93671 0.00038 -0.00151 -0.00015 -0.00166 1.93505 D103 -1.67489 -0.00054 0.00184 -0.00059 0.00125 -1.67364 D104 1.23667 -0.00036 -0.00016 -0.00015 -0.00031 1.23636 D105 3.12364 -0.00002 -0.00248 -0.00053 -0.00300 3.12064 D106 -0.48796 -0.00094 0.00087 -0.00096 -0.00009 -0.48805 D107 -1.63556 0.00014 0.00020 0.00023 0.00042 -1.63513 D108 0.25142 0.00049 -0.00212 -0.00015 -0.00227 0.24915 D109 2.92300 -0.00043 0.00123 -0.00059 0.00064 2.92364 Item Value Threshold Converged? Maximum Force 0.000083 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.013973 0.001800 NO RMS Displacement 0.001543 0.001200 NO Predicted change in Energy=-3.383281D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.303626 1.367717 -0.336634 2 1 0 -1.218134 0.832884 -0.514313 3 1 0 -0.379863 2.435133 -0.412074 4 6 0 0.912522 0.750751 -0.556556 5 6 0 2.111686 1.393841 -0.319002 6 1 0 0.924813 -0.319046 -0.671194 7 1 0 3.039881 0.878176 -0.481827 8 1 0 2.166487 2.462496 -0.395177 9 6 0 -0.319769 1.368831 1.863280 10 1 0 -1.249278 1.880696 2.030630 11 1 0 -0.371626 0.299574 1.933251 12 6 0 0.877964 2.013783 2.103883 13 6 0 2.095590 1.400592 1.880925 14 1 0 0.862925 3.082437 2.227867 15 1 0 3.008641 1.937447 2.060226 16 1 0 2.175222 0.333222 1.953255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074216 0.000000 3 H 1.072791 1.811175 0.000000 4 C 1.381315 2.132657 2.127976 0.000000 5 C 2.415518 3.382383 2.701994 1.381300 0.000000 6 H 2.113329 2.437985 3.058565 1.075991 2.113454 7 H 3.382273 4.258379 3.758142 2.132481 1.074229 8 H 2.702485 3.758389 2.546553 2.128037 1.072767 9 C 2.199973 2.597546 2.513532 2.784990 3.267255 10 H 2.600259 2.752384 2.651431 3.555797 4.129634 11 H 2.509568 2.644157 3.171944 2.837558 3.526599 12 C 2.787414 3.555714 2.844240 2.945230 2.788686 13 C 3.267245 4.127981 3.529304 2.786262 2.199996 14 H 3.298146 4.112280 2.988780 3.632111 3.301106 15 H 4.128032 5.070892 4.223970 3.556616 2.600147 16 H 3.529654 4.225331 4.067096 2.840404 2.508406 6 7 8 9 10 6 H 0.000000 7 H 2.437768 0.000000 8 H 3.058580 1.811185 0.000000 9 C 3.289600 4.126441 3.532449 0.000000 10 H 4.106749 5.070934 4.229714 1.074244 0.000000 11 H 2.974319 4.219687 4.067164 1.072798 1.810995 12 C 3.625650 3.556597 2.847268 1.381455 2.132659 13 C 3.292595 2.597537 2.512629 2.415633 3.382463 14 H 4.469727 4.115864 2.993987 2.113796 2.438131 15 H 4.110323 2.754099 2.648378 3.382370 4.258401 16 H 2.979381 2.640877 3.170018 2.702880 3.758705 11 12 13 14 15 11 H 0.000000 12 C 2.128169 0.000000 13 C 2.702247 1.381423 0.000000 14 H 3.058634 1.075927 2.113867 0.000000 15 H 3.758319 2.132492 1.074255 2.437869 0.000000 16 H 2.547149 2.128345 1.072777 3.058711 1.810958 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 1.070422 -1.207603 -0.255668 2 1 0 1.358526 -2.129739 0.214013 3 1 0 0.894768 -1.271585 -1.312045 4 6 0 1.439880 -0.000590 0.305269 5 6 0 1.071196 1.207913 -0.252927 6 1 0 1.800307 -0.001973 1.319097 7 1 0 1.358704 2.128636 0.219912 8 1 0 0.897271 1.274966 -1.309375 9 6 0 -1.069471 -1.207567 0.254962 10 1 0 -1.360510 -2.129616 -0.213143 11 1 0 -0.889344 -1.271729 1.310582 12 6 0 -1.441568 -0.000451 -0.304349 13 6 0 -1.070020 1.208064 0.252224 14 1 0 -1.810846 -0.001760 -1.314919 15 1 0 -1.360187 2.128780 -0.219060 16 1 0 -0.891320 1.275418 1.307866 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5633781 3.6630564 2.3301636 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 227.7274872531 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) = -231.615181845 A.U. after 9 cycles Convg = 0.9079D-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 0.000007421 -0.000041213 0.011342558 2 1 -0.000023578 0.000003374 0.000056587 3 1 -0.000101077 0.000071968 -0.000056942 4 6 0.000008704 0.000086424 0.000017760 5 6 -0.000185981 0.000023301 0.011290305 6 1 0.000010478 0.000013911 -0.000128633 7 1 0.000027440 0.000032683 0.000040826 8 1 0.000085609 0.000089027 -0.000058939 9 6 0.000211422 0.000053634 -0.011257221 10 1 -0.000027545 0.000006448 -0.000127727 11 1 -0.000085363 -0.000039873 0.000146602 12 6 0.000008037 -0.000241628 0.000037930 13 6 -0.000024490 -0.000021406 -0.011244709 14 1 0.000007520 0.000027592 -0.000128714 15 1 0.000031302 -0.000015875 -0.000102131 16 1 0.000050101 -0.000048368 0.000172449 ------------------------------------------------------------------- Cartesian Forces: Max 0.011342558 RMS 0.003258383 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002339180 RMS 0.000483436 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= -7.61D-06 DEPred=-3.38D-06 R= 2.25D+00 SS= 1.41D+00 RLast= 3.53D-02 DXNew= 2.4000D+00 1.0584D-01 Trust test= 2.25D+00 RLast= 3.53D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00556 0.00921 0.01402 0.01824 0.02146 Eigenvalues --- 0.02491 0.02811 0.03347 0.03898 0.03947 Eigenvalues --- 0.04008 0.04371 0.04649 0.04783 0.05374 Eigenvalues --- 0.05473 0.05649 0.06024 0.06108 0.06590 Eigenvalues --- 0.06668 0.07725 0.09306 0.09548 0.09738 Eigenvalues --- 0.10344 0.25696 0.26098 0.26200 0.26391 Eigenvalues --- 0.27604 0.28030 0.29167 0.29421 0.32099 Eigenvalues --- 0.32412 0.33218 0.36535 0.36548 0.38956 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-2.06809483D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.36055 -2.55456 1.43180 -0.33364 0.09585 Iteration 1 RMS(Cart)= 0.00094730 RMS(Int)= 0.00000242 Iteration 2 RMS(Cart)= 0.00000089 RMS(Int)= 0.00000210 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02997 0.00057 0.00021 -0.00016 0.00005 2.03002 R2 2.02728 0.00047 0.00017 -0.00003 0.00015 2.02743 R3 2.61031 0.00064 -0.00021 0.00015 -0.00006 2.61024 R4 4.15735 -0.00234 0.00000 0.00000 0.00000 4.15735 R5 4.91378 -0.00142 -0.00251 -0.00039 -0.00290 4.91088 R6 4.74240 -0.00117 0.00184 0.00044 0.00227 4.74467 R7 5.26745 -0.00122 -0.00014 -0.00013 -0.00026 5.26719 R8 4.90865 -0.00138 -0.00103 0.00003 -0.00100 4.90765 R9 4.74989 -0.00116 -0.00027 -0.00018 -0.00045 4.74943 R10 5.37483 -0.00049 0.00194 -0.00011 0.00183 5.37666 R11 2.61028 0.00063 -0.00023 0.00014 -0.00009 2.61019 R12 2.03333 0.00000 0.00021 -0.00022 0.00000 2.03333 R13 5.26287 -0.00121 0.00119 0.00029 0.00148 5.26435 R14 5.36221 -0.00045 0.00540 0.00110 0.00650 5.36870 R15 5.56568 -0.00065 -0.00041 -0.00010 -0.00052 5.56516 R16 5.26527 -0.00119 0.00046 0.00012 0.00059 5.26586 R17 5.36759 -0.00045 0.00363 0.00077 0.00440 5.37199 R18 2.03000 0.00058 0.00021 -0.00016 0.00005 2.03004 R19 2.02724 0.00046 0.00018 -0.00002 0.00016 2.02740 R20 5.26985 -0.00124 -0.00078 -0.00028 -0.00106 5.26879 R21 4.15739 -0.00233 0.00001 0.00000 0.00001 4.15740 R22 4.91357 -0.00140 -0.00247 -0.00038 -0.00285 4.91072 R23 4.74020 -0.00112 0.00226 0.00065 0.00291 4.74311 R24 4.90863 -0.00139 -0.00075 -0.00004 -0.00079 4.90785 R25 5.38056 -0.00049 0.00038 -0.00055 -0.00017 5.38039 R26 4.74818 -0.00118 0.00018 -0.00008 0.00011 4.74829 R27 2.03003 0.00060 0.00015 -0.00014 0.00001 2.03004 R28 2.02729 0.00043 0.00014 0.00001 0.00015 2.02744 R29 2.61057 0.00061 -0.00031 0.00013 -0.00018 2.61040 R30 2.61051 0.00063 -0.00037 0.00020 -0.00017 2.61034 R31 2.03321 0.00001 0.00016 -0.00007 0.00009 2.03330 R32 2.03005 0.00058 0.00020 -0.00021 -0.00001 2.03004 R33 2.02725 0.00043 0.00014 0.00000 0.00015 2.02740 A1 2.00783 -0.00011 -0.00007 -0.00025 -0.00031 2.00753 A2 2.09534 -0.00021 -0.00058 0.00014 -0.00044 2.09490 A3 1.50996 0.00015 0.00031 0.00005 0.00035 1.51031 A4 1.48532 0.00008 -0.00168 0.00001 -0.00167 1.48364 A5 2.24094 0.00050 -0.00078 0.00012 -0.00066 2.24028 A6 2.08953 -0.00007 0.00075 0.00006 0.00081 2.09035 A7 1.41201 0.00023 -0.00159 -0.00018 -0.00177 1.41024 A8 2.07736 0.00061 -0.00058 -0.00017 -0.00076 2.07660 A9 2.15706 0.00045 0.00098 0.00011 0.00109 2.15815 A10 0.72374 0.00036 0.00016 -0.00009 0.00007 0.72381 A11 0.81116 0.00039 0.00007 0.00006 0.00013 0.81129 A12 0.82059 0.00040 0.00001 0.00007 0.00007 0.82066 A13 2.12823 -0.00021 0.00077 0.00008 0.00086 2.12908 A14 2.06133 0.00004 -0.00025 0.00001 -0.00023 2.06110 A15 1.70155 -0.00009 0.00005 0.00002 0.00007 1.70162 A16 1.89270 -0.00008 -0.00027 -0.00008 -0.00035 1.89235 A17 2.06155 0.00006 -0.00018 -0.00008 -0.00025 2.06130 A18 1.70255 -0.00010 -0.00021 -0.00006 -0.00027 1.70229 A19 1.89231 -0.00007 -0.00015 -0.00005 -0.00020 1.89211 A20 1.89471 0.00011 0.00218 0.00027 0.00245 1.89716 A21 1.51133 -0.00003 0.00243 0.00033 0.00276 1.51409 A22 2.12086 0.00019 0.00202 0.00027 0.00230 2.12316 A23 1.89678 0.00011 0.00166 0.00009 0.00175 1.89853 A24 1.51368 -0.00003 0.00182 0.00013 0.00195 1.51563 A25 0.89694 0.00039 -0.00002 0.00002 -0.00001 0.89694 A26 1.00222 0.00038 0.00008 -0.00001 0.00007 1.00230 A27 0.75288 0.00025 -0.00021 0.00001 -0.00021 0.75267 A28 1.00230 0.00040 0.00004 -0.00001 0.00003 1.00233 A29 0.93040 0.00030 0.00035 0.00002 0.00036 0.93077 A30 0.75260 0.00024 -0.00013 0.00003 -0.00010 0.75250 A31 2.09505 -0.00022 -0.00059 0.00020 -0.00040 2.09465 A32 2.08969 0.00000 0.00077 0.00003 0.00080 2.09050 A33 2.15817 0.00046 0.00065 0.00002 0.00067 2.15885 A34 2.00787 -0.00016 -0.00009 -0.00024 -0.00033 2.00754 A35 2.24039 0.00049 -0.00050 0.00013 -0.00037 2.24001 A36 1.51175 0.00014 -0.00002 -0.00012 -0.00014 1.51161 A37 1.48313 0.00010 -0.00096 0.00014 -0.00082 1.48231 A38 1.40918 0.00020 -0.00087 0.00003 -0.00084 1.40834 A39 2.07628 0.00059 -0.00029 -0.00011 -0.00041 2.07587 A40 0.81086 0.00039 0.00013 0.00008 0.00021 0.81107 A41 0.82053 0.00039 0.00003 0.00007 0.00009 0.82063 A42 0.72390 0.00037 0.00016 -0.00012 0.00004 0.72394 A43 0.72375 0.00037 0.00017 -0.00008 0.00008 0.72383 A44 0.81197 0.00039 -0.00020 0.00001 -0.00019 0.81178 A45 1.51242 0.00012 -0.00040 -0.00015 -0.00055 1.51186 A46 1.40741 0.00022 -0.00029 0.00017 -0.00012 1.40728 A47 2.15988 0.00045 0.00017 -0.00015 0.00003 2.15991 A48 0.82055 0.00040 0.00006 0.00002 0.00008 0.82063 A49 1.48890 0.00007 -0.00270 -0.00026 -0.00296 1.48594 A50 2.07226 0.00062 0.00087 0.00023 0.00109 2.07336 A51 2.24461 0.00047 -0.00182 -0.00019 -0.00202 2.24259 A52 2.00747 -0.00015 0.00003 -0.00028 -0.00024 2.00723 A53 2.09510 -0.00021 -0.00035 0.00009 -0.00027 2.09483 A54 2.08964 -0.00002 0.00057 0.00021 0.00077 2.09041 A55 0.89606 0.00040 0.00021 0.00011 0.00032 0.89638 A56 1.00023 0.00042 0.00064 0.00017 0.00081 1.00104 A57 1.70061 -0.00007 0.00033 0.00011 0.00044 1.70105 A58 1.90200 0.00007 -0.00035 -0.00031 -0.00066 1.90134 A59 0.75200 0.00026 0.00007 0.00005 0.00012 0.75212 A60 1.00040 0.00040 0.00057 0.00016 0.00073 1.00113 A61 0.92778 0.00032 0.00110 0.00023 0.00133 0.92911 A62 1.88892 -0.00005 0.00078 0.00025 0.00103 1.88995 A63 1.51939 -0.00008 -0.00033 -0.00031 -0.00064 1.51875 A64 0.75165 0.00027 0.00017 0.00007 0.00024 0.75190 A65 2.12963 0.00014 -0.00100 -0.00042 -0.00143 2.12820 A66 1.69961 -0.00008 0.00062 0.00018 0.00080 1.70041 A67 1.90404 0.00006 -0.00098 -0.00041 -0.00139 1.90265 A68 1.88922 -0.00004 0.00072 0.00023 0.00095 1.89017 A69 1.52172 -0.00008 -0.00103 -0.00044 -0.00146 1.52025 A70 2.12806 -0.00020 0.00095 -0.00003 0.00093 2.12898 A71 2.06197 0.00005 -0.00046 -0.00004 -0.00050 2.06147 A72 2.06213 0.00003 -0.00061 0.00004 -0.00057 2.06156 A73 0.81166 0.00039 -0.00015 0.00004 -0.00011 0.81154 A74 0.82041 0.00041 0.00012 0.00002 0.00014 0.82056 A75 2.24396 0.00048 -0.00168 -0.00013 -0.00182 2.24214 A76 0.72388 0.00036 0.00011 -0.00008 0.00002 0.72390 A77 2.16098 0.00043 -0.00014 -0.00023 -0.00037 2.16061 A78 1.51412 0.00013 -0.00085 -0.00028 -0.00112 1.51299 A79 1.40427 0.00026 0.00047 0.00043 0.00091 1.40517 A80 1.48671 0.00006 -0.00217 -0.00008 -0.00225 1.48446 A81 2.07086 0.00064 0.00113 0.00037 0.00150 2.07236 A82 2.09485 -0.00020 -0.00035 0.00012 -0.00023 2.09462 A83 2.09000 -0.00009 0.00050 0.00016 0.00066 2.09067 A84 2.00742 -0.00010 0.00013 -0.00029 -0.00015 2.00727 D1 -3.12177 -0.00002 0.00211 0.00006 0.00217 -3.11960 D2 -0.25474 -0.00049 0.00358 0.00012 0.00370 -0.25104 D3 -2.27715 -0.00058 0.00164 0.00000 0.00164 -2.27550 D4 -1.93565 -0.00043 0.00164 0.00001 0.00165 -1.93400 D5 0.48576 0.00094 0.00189 0.00022 0.00210 0.48787 D6 -2.93039 0.00048 0.00335 0.00028 0.00363 -2.92676 D7 1.33039 0.00039 0.00142 0.00016 0.00158 1.33197 D8 1.67188 0.00054 0.00141 0.00017 0.00158 1.67347 D9 -1.24632 0.00037 0.00284 0.00035 0.00318 -1.24314 D10 1.62070 -0.00009 0.00431 0.00041 0.00471 1.62542 D11 -0.40170 -0.00018 0.00237 0.00029 0.00266 -0.39904 D12 -0.06021 -0.00003 0.00237 0.00030 0.00266 -0.05754 D13 2.55660 -0.00012 -0.00175 0.00011 -0.00164 2.55496 D14 3.01151 -0.00008 -0.00199 0.00008 -0.00191 3.00960 D15 2.14526 -0.00004 -0.00206 -0.00015 -0.00220 2.14306 D16 -1.98711 -0.00001 -0.00271 -0.00016 -0.00287 -1.98998 D17 3.09279 0.00002 0.00199 0.00008 0.00208 3.09487 D18 -2.73549 0.00007 0.00176 0.00006 0.00181 -2.73368 D19 2.68145 0.00011 0.00169 -0.00017 0.00152 2.68297 D20 -1.45092 0.00013 0.00104 -0.00019 0.00084 -1.45008 D21 2.07767 -0.00009 0.00180 0.00028 0.00208 2.07975 D22 2.53257 -0.00005 0.00156 0.00025 0.00181 2.53438 D23 1.66633 -0.00001 0.00149 0.00002 0.00152 1.66784 D24 -2.46604 0.00002 0.00084 0.00001 0.00085 -2.46520 D25 2.02253 0.00009 -0.00239 -0.00027 -0.00265 2.01988 D26 3.12008 0.00003 -0.00153 0.00004 -0.00149 3.11858 D27 -0.48768 -0.00094 -0.00134 -0.00006 -0.00140 -0.48908 D28 1.24137 -0.00035 -0.00151 0.00002 -0.00149 1.23989 D29 0.25308 0.00049 -0.00299 -0.00004 -0.00303 0.25005 D30 2.92851 -0.00047 -0.00280 -0.00014 -0.00294 2.92557 D31 -1.62562 0.00012 -0.00296 -0.00006 -0.00302 -1.62864 D32 2.27374 0.00058 -0.00057 0.00022 -0.00036 2.27339 D33 -1.33401 -0.00039 -0.00038 0.00012 -0.00026 -1.33428 D34 0.39504 0.00021 -0.00055 0.00020 -0.00035 0.39469 D35 1.93104 0.00045 -0.00023 0.00029 0.00007 1.93110 D36 -1.67672 -0.00052 -0.00004 0.00020 0.00016 -1.67656 D37 0.05233 0.00007 -0.00021 0.00028 0.00007 0.05241 D38 2.68016 0.00010 0.00194 0.00007 0.00202 2.68218 D39 1.66541 -0.00003 0.00163 0.00021 0.00185 1.66726 D40 2.14468 -0.00004 -0.00188 -0.00003 -0.00191 2.14277 D41 -1.45466 0.00015 0.00247 0.00006 0.00253 -1.45213 D42 -2.46941 0.00003 0.00216 0.00020 0.00236 -2.46705 D43 -1.99014 0.00001 -0.00135 -0.00004 -0.00139 -1.99153 D44 3.09278 0.00001 0.00196 0.00015 0.00211 3.09489 D45 2.07803 -0.00011 0.00165 0.00029 0.00194 2.07997 D46 2.55731 -0.00012 -0.00187 0.00005 -0.00181 2.55549 D47 -2.73542 0.00007 0.00172 0.00011 0.00183 -2.73360 D48 2.53301 -0.00006 0.00141 0.00025 0.00166 2.53467 D49 3.01228 -0.00007 -0.00210 0.00001 -0.00210 3.01019 D50 0.94481 -0.00035 0.00145 0.00022 0.00166 0.94647 D51 -2.42699 0.00003 0.00083 0.00008 0.00092 -2.42607 D52 2.42750 -0.00005 -0.00085 -0.00020 -0.00105 2.42646 D53 -3.13865 -0.00001 -0.00082 -0.00020 -0.00102 -3.13967 D54 -1.71399 0.00007 0.00199 0.00032 0.00231 -1.71168 D55 3.14051 0.00000 0.00031 0.00004 0.00035 3.14085 D56 -2.42565 0.00004 0.00034 0.00004 0.00037 -2.42527 D57 3.13766 0.00001 0.00107 0.00033 0.00140 3.13906 D58 1.70897 -0.00006 -0.00061 0.00005 -0.00057 1.70840 D59 2.42600 -0.00002 -0.00058 0.00004 -0.00054 2.42546 D60 -2.68154 -0.00010 -0.00157 0.00003 -0.00154 -2.68308 D61 -1.66638 0.00001 -0.00140 -0.00012 -0.00153 -1.66791 D62 -2.13915 0.00002 0.00039 -0.00038 0.00001 -2.13914 D63 1.45324 -0.00015 -0.00196 -0.00002 -0.00198 1.45126 D64 2.46840 -0.00004 -0.00179 -0.00018 -0.00197 2.46643 D65 1.99563 -0.00002 0.00000 -0.00044 -0.00043 1.99520 D66 -3.09845 -0.00001 -0.00039 0.00027 -0.00012 -3.09857 D67 -2.08329 0.00011 -0.00022 0.00011 -0.00011 -2.08340 D68 -2.55606 0.00012 0.00157 -0.00015 0.00143 -2.55463 D69 2.72938 -0.00005 -0.00004 0.00034 0.00030 2.72968 D70 -2.53864 0.00006 0.00013 0.00018 0.00031 -2.53833 D71 -3.01141 0.00008 0.00192 -0.00008 0.00185 -3.00956 D72 -2.55535 0.00013 0.00148 -0.00023 0.00125 -2.55410 D73 -3.01060 0.00007 0.00180 -0.00017 0.00163 -3.00897 D74 -2.13973 0.00004 0.00058 -0.00028 0.00030 -2.13942 D75 1.99254 0.00000 0.00116 -0.00017 0.00099 1.99353 D76 -3.09847 0.00000 -0.00045 0.00034 -0.00011 -3.09858 D77 2.72946 -0.00006 -0.00013 0.00040 0.00027 2.72974 D78 -2.68285 -0.00010 -0.00135 0.00030 -0.00105 -2.68390 D79 1.44942 -0.00013 -0.00077 0.00040 -0.00036 1.44905 D80 -2.08294 0.00012 -0.00029 0.00008 -0.00020 -2.08314 D81 -2.53819 0.00007 0.00003 0.00014 0.00018 -2.53802 D82 -1.66732 0.00003 -0.00119 0.00004 -0.00115 -1.66847 D83 2.46495 -0.00001 -0.00061 0.00015 -0.00046 2.46449 D84 2.01740 0.00012 -0.00081 -0.00001 -0.00083 2.01657 D85 0.94735 -0.00035 0.00090 -0.00006 0.00084 0.94819 D86 -0.39993 -0.00020 0.00204 0.00001 0.00205 -0.39788 D87 -0.05862 -0.00006 0.00208 0.00004 0.00212 -0.05650 D88 -1.24133 0.00033 0.00166 -0.00026 0.00140 -1.23993 D89 1.63019 -0.00016 0.00109 -0.00038 0.00071 1.63090 D90 -2.28105 -0.00055 0.00280 0.00028 0.00307 -2.27797 D91 -1.93973 -0.00041 0.00284 0.00030 0.00314 -1.93660 D92 -3.12244 -0.00002 0.00242 0.00000 0.00242 -3.12002 D93 -0.25092 -0.00052 0.00184 -0.00011 0.00173 -0.24919 D94 1.32779 0.00041 0.00219 0.00031 0.00250 1.33029 D95 1.66911 0.00055 0.00223 0.00033 0.00256 1.67167 D96 0.48640 0.00094 0.00181 0.00003 0.00184 0.48824 D97 -2.92527 0.00044 0.00124 -0.00008 0.00116 -2.92411 D98 0.39326 0.00020 -0.00019 0.00047 0.00028 0.39354 D99 2.27754 0.00056 -0.00186 -0.00001 -0.00187 2.27567 D100 -1.33115 -0.00040 -0.00113 -0.00010 -0.00123 -1.33238 D101 0.05077 0.00004 0.00008 0.00053 0.00062 0.05139 D102 1.93505 0.00041 -0.00158 0.00005 -0.00153 1.93352 D103 -1.67364 -0.00055 -0.00086 -0.00004 -0.00089 -1.67453 D104 1.23636 -0.00034 -0.00029 0.00063 0.00034 1.23670 D105 3.12064 0.00002 -0.00195 0.00014 -0.00181 3.11883 D106 -0.48805 -0.00094 -0.00123 0.00006 -0.00117 -0.48922 D107 -1.63513 0.00015 0.00026 0.00075 0.00102 -1.63412 D108 0.24915 0.00052 -0.00140 0.00027 -0.00113 0.24801 D109 2.92364 -0.00045 -0.00068 0.00018 -0.00049 2.92315 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.006647 0.001800 NO RMS Displacement 0.000947 0.001200 YES Predicted change in Energy=-6.811809D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.303913 1.367212 -0.336297 2 1 0 -1.217714 0.830848 -0.513147 3 1 0 -0.382304 2.434545 -0.411810 4 6 0 0.912743 0.751608 -0.557018 5 6 0 2.111890 1.394334 -0.318680 6 1 0 0.925507 -0.317849 -0.674711 7 1 0 3.039852 0.878128 -0.481275 8 1 0 2.167804 2.463060 -0.394272 9 6 0 -0.320055 1.369087 1.863616 10 1 0 -1.248936 1.882747 2.028978 11 1 0 -0.374017 0.299967 1.935276 12 6 0 0.878180 2.013032 2.103882 13 6 0 2.095777 1.399868 1.881255 14 1 0 0.863623 3.081846 2.226950 15 1 0 3.008638 1.937532 2.059075 16 1 0 2.176360 0.332567 1.954716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074242 0.000000 3 H 1.072869 1.811084 0.000000 4 C 1.381281 2.132381 2.128499 0.000000 5 C 2.416019 3.382543 2.704019 1.381251 0.000000 6 H 2.113156 2.437007 3.058621 1.075989 2.113252 7 H 3.382453 4.257948 3.760109 2.132215 1.074253 8 H 2.704372 3.760316 2.550328 2.128551 1.072854 9 C 2.199973 2.597017 2.513292 2.785774 3.267630 10 H 2.598724 2.751339 2.648203 3.555236 4.128583 11 H 2.510771 2.643565 3.172587 2.840996 3.529545 12 C 2.787275 3.555162 2.845207 2.944957 2.788124 13 C 3.267585 4.127489 3.531231 2.786572 2.200000 14 H 3.297475 4.111823 2.989044 3.630825 3.299408 15 H 4.127476 5.069825 4.225019 3.555718 2.598641 16 H 3.531428 4.225916 4.070076 2.842733 2.509947 6 7 8 9 10 6 H 0.000000 7 H 2.436849 0.000000 8 H 3.058660 1.811090 0.000000 9 C 3.292458 4.126564 3.533310 0.000000 10 H 4.108620 5.069945 4.228832 1.074250 0.000000 11 H 2.980351 4.222380 4.070211 1.072877 1.810927 12 C 3.627096 3.555822 2.847179 1.381362 2.132419 13 C 3.294396 2.597121 2.512685 2.416092 3.382618 14 H 4.470054 4.114222 2.992421 2.113445 2.437199 15 H 4.110932 2.752578 2.646146 3.382533 4.258033 16 H 2.983549 2.641459 3.171248 2.704581 3.760483 11 12 13 14 15 11 H 0.000000 12 C 2.128619 0.000000 13 C 2.704179 1.381331 0.000000 14 H 3.058705 1.075974 2.113470 0.000000 15 H 3.760226 2.132266 1.074252 2.436950 0.000000 16 H 2.550659 2.128728 1.072856 3.058745 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 1.070263 -1.208006 -0.254873 2 1 0 1.357718 -2.129475 0.216571 3 1 0 0.894969 -1.274121 -1.311257 4 6 0 1.440128 -0.000509 0.304671 5 6 0 1.071020 1.208013 -0.253082 6 1 0 1.803169 -0.001474 1.317565 7 1 0 1.358371 2.128471 0.220422 8 1 0 0.896825 1.276205 -1.309501 9 6 0 -1.069948 -1.207791 0.254419 10 1 0 -1.359408 -2.129178 -0.215976 11 1 0 -0.891817 -1.274065 1.310327 12 6 0 -1.441224 -0.000152 -0.304082 13 6 0 -1.070062 1.208301 0.252655 14 1 0 -1.809360 -0.000947 -1.315118 15 1 0 -1.358771 2.128854 -0.219836 16 1 0 -0.892758 1.276593 1.308553 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5621038 3.6633034 2.3296672 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 227.7165335020 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) = -231.615184423 A.U. after 8 cycles Convg = 0.7451D-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 -0.000059366 0.000001920 0.011350680 2 1 -0.000016061 0.000027885 -0.000019451 3 1 -0.000026643 0.000020959 0.000002186 4 6 -0.000010742 0.000016409 -0.000092781 5 6 -0.000104965 0.000042104 0.011301848 6 1 0.000010216 -0.000008320 0.000024284 7 1 0.000021097 0.000050163 -0.000020450 8 1 0.000012535 0.000029809 -0.000001136 9 6 0.000129976 -0.000017774 -0.011298999 10 1 -0.000019620 -0.000009452 -0.000028969 11 1 -0.000012481 0.000001734 0.000063247 12 6 0.000002463 -0.000076384 0.000088567 13 6 0.000047649 -0.000058753 -0.011286589 14 1 0.000004045 0.000016629 -0.000156980 15 1 0.000028444 -0.000029676 -0.000011117 16 1 -0.000006547 -0.000007253 0.000085658 ------------------------------------------------------------------- Cartesian Forces: Max 0.011350680 RMS 0.003265136 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002338521 RMS 0.000483272 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= -2.58D-06 DEPred=-6.81D-07 R= 3.79D+00 SS= 1.41D+00 RLast= 2.28D-02 DXNew= 2.4000D+00 6.8370D-02 Trust test= 3.79D+00 RLast= 2.28D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00516 0.00787 0.01410 0.01821 0.02198 Eigenvalues --- 0.02372 0.02495 0.03351 0.03907 0.03950 Eigenvalues --- 0.04002 0.04328 0.04648 0.04783 0.04918 Eigenvalues --- 0.05467 0.05516 0.06035 0.06137 0.06582 Eigenvalues --- 0.06670 0.07013 0.09211 0.09526 0.09699 Eigenvalues --- 0.10249 0.25558 0.26023 0.26125 0.26379 Eigenvalues --- 0.27610 0.28031 0.29167 0.29389 0.32098 Eigenvalues --- 0.32423 0.33159 0.36522 0.36550 0.38419 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-1.76510427D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.55408 -0.89868 0.53361 -0.20518 0.01617 Iteration 1 RMS(Cart)= 0.00031067 RMS(Int)= 0.00000046 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000045 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03002 0.00057 0.00000 0.00003 0.00003 2.03005 R2 2.02743 0.00043 0.00005 0.00000 0.00005 2.02748 R3 2.61024 0.00066 -0.00001 0.00001 0.00000 2.61024 R4 4.15735 -0.00234 0.00000 0.00000 0.00000 4.15734 R5 4.91088 -0.00140 -0.00073 -0.00014 -0.00088 4.91000 R6 4.74467 -0.00119 0.00082 0.00032 0.00114 4.74581 R7 5.26719 -0.00120 -0.00016 -0.00013 -0.00029 5.26690 R8 4.90765 -0.00137 -0.00022 0.00017 -0.00004 4.90761 R9 4.74943 -0.00118 0.00012 -0.00016 -0.00004 4.74939 R10 5.37666 -0.00051 0.00064 -0.00029 0.00036 5.37702 R11 2.61019 0.00065 -0.00003 0.00004 0.00001 2.61020 R12 2.03333 0.00001 -0.00004 0.00006 0.00002 2.03335 R13 5.26435 -0.00121 0.00031 0.00018 0.00048 5.26483 R14 5.36870 -0.00048 0.00190 0.00053 0.00243 5.37113 R15 5.56516 -0.00063 -0.00028 0.00000 -0.00028 5.56488 R16 5.26586 -0.00118 0.00008 0.00006 0.00015 5.26601 R17 5.37199 -0.00048 0.00140 0.00031 0.00171 5.37370 R18 2.03004 0.00058 0.00000 0.00002 0.00002 2.03007 R19 2.02740 0.00042 0.00006 -0.00001 0.00006 2.02746 R20 5.26879 -0.00122 -0.00039 -0.00027 -0.00066 5.26813 R21 4.15740 -0.00233 0.00000 0.00000 0.00000 4.15740 R22 4.91072 -0.00138 -0.00069 -0.00010 -0.00079 4.90993 R23 4.74311 -0.00115 0.00107 0.00050 0.00157 4.74468 R24 4.90785 -0.00138 -0.00022 0.00013 -0.00009 4.90776 R25 5.38039 -0.00051 0.00014 -0.00064 -0.00050 5.37988 R26 4.74829 -0.00120 0.00029 -0.00007 0.00021 4.74850 R27 2.03004 0.00059 -0.00001 0.00004 0.00003 2.03007 R28 2.02744 0.00040 0.00007 -0.00002 0.00005 2.02749 R29 2.61040 0.00063 -0.00005 0.00000 -0.00006 2.61034 R30 2.61034 0.00065 -0.00004 0.00000 -0.00004 2.61029 R31 2.03330 0.00000 0.00002 -0.00001 0.00001 2.03331 R32 2.03004 0.00058 -0.00003 0.00006 0.00003 2.03007 R33 2.02740 0.00040 0.00006 -0.00001 0.00006 2.02746 A1 2.00753 -0.00009 -0.00030 0.00002 -0.00029 2.00724 A2 2.09490 -0.00021 0.00001 -0.00002 -0.00001 2.09488 A3 1.51031 0.00016 0.00001 0.00011 0.00012 1.51043 A4 1.48364 0.00011 -0.00038 0.00011 -0.00027 1.48338 A5 2.24028 0.00051 -0.00013 0.00011 -0.00002 2.24026 A6 2.09035 -0.00009 0.00025 -0.00003 0.00022 2.09056 A7 1.41024 0.00024 -0.00029 -0.00013 -0.00043 1.40981 A8 2.07660 0.00060 -0.00010 -0.00013 -0.00023 2.07637 A9 2.15815 0.00045 0.00024 0.00011 0.00035 2.15850 A10 0.72381 0.00036 -0.00007 0.00001 -0.00005 0.72376 A11 0.81129 0.00039 0.00007 0.00002 0.00009 0.81138 A12 0.82066 0.00040 0.00004 -0.00002 0.00002 0.82068 A13 2.12908 -0.00021 0.00022 -0.00009 0.00013 2.12921 A14 2.06110 0.00004 -0.00007 0.00006 -0.00001 2.06109 A15 1.70162 -0.00008 0.00004 -0.00005 -0.00001 1.70161 A16 1.89235 -0.00008 -0.00007 -0.00017 -0.00023 1.89211 A17 2.06130 0.00005 -0.00009 0.00001 -0.00007 2.06123 A18 1.70229 -0.00010 -0.00005 -0.00011 -0.00016 1.70213 A19 1.89211 -0.00007 -0.00002 -0.00014 -0.00016 1.89195 A20 1.89716 0.00009 0.00046 0.00010 0.00057 1.89773 A21 1.51409 -0.00004 0.00055 0.00014 0.00068 1.51477 A22 2.12316 0.00017 0.00042 0.00008 0.00050 2.12367 A23 1.89853 0.00009 0.00027 -0.00003 0.00025 1.89877 A24 1.51563 -0.00004 0.00033 -0.00001 0.00032 1.51595 A25 0.89694 0.00040 0.00000 -0.00004 -0.00004 0.89690 A26 1.00230 0.00037 0.00001 -0.00011 -0.00010 1.00220 A27 0.75267 0.00025 -0.00003 -0.00005 -0.00008 0.75259 A28 1.00233 0.00040 0.00002 -0.00011 -0.00009 1.00224 A29 0.93077 0.00030 0.00010 -0.00018 -0.00008 0.93069 A30 0.75250 0.00024 -0.00001 -0.00004 -0.00005 0.75245 A31 2.09465 -0.00022 0.00000 0.00003 0.00003 2.09467 A32 2.09050 -0.00003 0.00028 -0.00007 0.00021 2.09071 A33 2.15885 0.00045 0.00013 0.00005 0.00019 2.15903 A34 2.00754 -0.00013 -0.00031 0.00002 -0.00029 2.00725 A35 2.24001 0.00050 -0.00008 0.00012 0.00004 2.24005 A36 1.51161 0.00014 -0.00013 -0.00003 -0.00017 1.51144 A37 1.48231 0.00012 -0.00018 0.00022 0.00004 1.48235 A38 1.40834 0.00022 -0.00005 0.00004 -0.00001 1.40833 A39 2.07587 0.00059 0.00000 -0.00008 -0.00008 2.07580 A40 0.81107 0.00039 0.00009 0.00004 0.00014 0.81121 A41 0.82063 0.00038 0.00003 -0.00002 0.00001 0.82064 A42 0.72394 0.00036 -0.00008 0.00000 -0.00008 0.72386 A43 0.72383 0.00037 -0.00005 0.00000 -0.00005 0.72378 A44 0.81178 0.00039 -0.00002 -0.00003 -0.00004 0.81173 A45 1.51186 0.00014 -0.00023 -0.00004 -0.00028 1.51159 A46 1.40728 0.00023 0.00010 0.00018 0.00028 1.40757 A47 2.15991 0.00045 -0.00004 -0.00008 -0.00012 2.15979 A48 0.82063 0.00039 0.00003 -0.00002 0.00001 0.82064 A49 1.48594 0.00010 -0.00070 -0.00013 -0.00083 1.48510 A50 2.07336 0.00061 0.00037 0.00020 0.00057 2.07393 A51 2.24259 0.00049 -0.00049 -0.00012 -0.00062 2.24198 A52 2.00723 -0.00013 -0.00035 0.00008 -0.00027 2.00696 A53 2.09483 -0.00022 0.00008 -0.00004 0.00004 2.09487 A54 2.09041 -0.00004 0.00029 -0.00005 0.00024 2.09065 A55 0.89638 0.00040 0.00010 0.00002 0.00012 0.89650 A56 1.00104 0.00041 0.00023 0.00002 0.00026 1.00129 A57 1.70105 -0.00007 0.00015 0.00003 0.00018 1.70123 A58 1.90134 0.00007 -0.00031 -0.00030 -0.00061 1.90073 A59 0.75212 0.00025 0.00005 0.00001 0.00006 0.75217 A60 1.00113 0.00039 0.00021 0.00002 0.00023 1.00136 A61 0.92911 0.00031 0.00037 0.00000 0.00037 0.92948 A62 1.88995 -0.00006 0.00032 0.00010 0.00042 1.89037 A63 1.51875 -0.00007 -0.00030 -0.00032 -0.00062 1.51812 A64 0.75190 0.00026 0.00008 0.00003 0.00011 0.75201 A65 2.12820 0.00014 -0.00050 -0.00041 -0.00091 2.12730 A66 1.70041 -0.00008 0.00024 0.00008 0.00032 1.70074 A67 1.90265 0.00006 -0.00048 -0.00042 -0.00090 1.90175 A68 1.89017 -0.00006 0.00030 0.00007 0.00037 1.89054 A69 1.52025 -0.00007 -0.00050 -0.00045 -0.00095 1.51930 A70 2.12898 -0.00021 0.00022 -0.00007 0.00015 2.12913 A71 2.06147 0.00005 -0.00015 0.00001 -0.00014 2.06134 A72 2.06156 0.00004 -0.00012 0.00000 -0.00012 2.06144 A73 0.81154 0.00039 0.00000 0.00000 0.00000 0.81155 A74 0.82056 0.00040 0.00005 -0.00001 0.00004 0.82059 A75 2.24214 0.00050 -0.00042 -0.00007 -0.00049 2.24165 A76 0.72390 0.00036 -0.00006 0.00000 -0.00006 0.72383 A77 2.16061 0.00043 -0.00015 -0.00014 -0.00029 2.16032 A78 1.51299 0.00014 -0.00035 -0.00015 -0.00050 1.51249 A79 1.40517 0.00027 0.00042 0.00039 0.00081 1.40598 A80 1.48446 0.00009 -0.00050 0.00002 -0.00049 1.48397 A81 2.07236 0.00063 0.00052 0.00032 0.00084 2.07320 A82 2.09462 -0.00021 0.00007 0.00000 0.00007 2.09469 A83 2.09067 -0.00010 0.00022 -0.00008 0.00014 2.09081 A84 2.00727 -0.00008 -0.00029 0.00005 -0.00024 2.00703 D1 -3.11960 -0.00004 0.00045 -0.00002 0.00043 -3.11917 D2 -0.25104 -0.00053 0.00069 -0.00009 0.00060 -0.25044 D3 -2.27550 -0.00059 0.00037 -0.00005 0.00032 -2.27519 D4 -1.93400 -0.00045 0.00037 -0.00001 0.00035 -1.93365 D5 0.48787 0.00093 0.00063 0.00008 0.00071 0.48858 D6 -2.92676 0.00045 0.00087 0.00000 0.00087 -2.92588 D7 1.33197 0.00038 0.00054 0.00005 0.00059 1.33256 D8 1.67347 0.00053 0.00054 0.00008 0.00063 1.67409 D9 -1.24314 0.00036 0.00068 0.00021 0.00089 -1.24225 D10 1.62542 -0.00012 0.00092 0.00014 0.00105 1.62647 D11 -0.39904 -0.00019 0.00059 0.00018 0.00077 -0.39827 D12 -0.05754 -0.00004 0.00059 0.00022 0.00081 -0.05673 D13 2.55496 -0.00012 -0.00025 0.00004 -0.00021 2.55475 D14 3.00960 -0.00008 -0.00033 0.00008 -0.00025 3.00935 D15 2.14306 -0.00004 -0.00044 -0.00017 -0.00061 2.14245 D16 -1.98998 0.00000 -0.00061 -0.00027 -0.00088 -1.99086 D17 3.09487 0.00001 0.00043 0.00012 0.00055 3.09542 D18 -2.73368 0.00005 0.00035 0.00016 0.00051 -2.73317 D19 2.68297 0.00010 0.00024 -0.00009 0.00015 2.68312 D20 -1.45008 0.00013 0.00006 -0.00019 -0.00012 -1.45020 D21 2.07975 -0.00010 0.00059 0.00010 0.00069 2.08043 D22 2.53438 -0.00006 0.00051 0.00014 0.00065 2.53503 D23 1.66784 -0.00002 0.00040 -0.00011 0.00029 1.66813 D24 -2.46520 0.00001 0.00022 -0.00021 0.00001 -2.46518 D25 2.01988 0.00012 -0.00074 -0.00003 -0.00077 2.01911 D26 3.11858 0.00004 -0.00031 0.00009 -0.00021 3.11837 D27 -0.48908 -0.00093 -0.00046 0.00004 -0.00042 -0.48950 D28 1.23989 -0.00035 -0.00022 0.00008 -0.00015 1.23974 D29 0.25005 0.00053 -0.00055 0.00016 -0.00039 0.24967 D30 2.92557 -0.00044 -0.00070 0.00011 -0.00060 2.92498 D31 -1.62864 0.00014 -0.00046 0.00014 -0.00032 -1.62896 D32 2.27339 0.00059 -0.00006 0.00022 0.00016 2.27355 D33 -1.33428 -0.00038 -0.00021 0.00016 -0.00005 -1.33433 D34 0.39469 0.00021 0.00003 0.00020 0.00023 0.39492 D35 1.93110 0.00046 0.00006 0.00025 0.00031 1.93141 D36 -1.67656 -0.00051 -0.00009 0.00020 0.00010 -1.67646 D37 0.05241 0.00007 0.00015 0.00023 0.00038 0.05279 D38 2.68218 0.00009 0.00042 -0.00001 0.00041 2.68259 D39 1.66726 -0.00004 0.00050 -0.00004 0.00047 1.66772 D40 2.14277 -0.00004 -0.00029 -0.00016 -0.00046 2.14232 D41 -1.45213 0.00014 0.00047 -0.00001 0.00046 -1.45167 D42 -2.46705 0.00001 0.00056 -0.00004 0.00052 -2.46653 D43 -1.99153 0.00001 -0.00024 -0.00016 -0.00040 -1.99194 D44 3.09489 0.00001 0.00047 0.00011 0.00058 3.09548 D45 2.07997 -0.00012 0.00055 0.00008 0.00064 2.08061 D46 2.55549 -0.00013 -0.00024 -0.00004 -0.00029 2.55521 D47 -2.73360 0.00005 0.00039 0.00014 0.00053 -2.73306 D48 2.53467 -0.00007 0.00048 0.00011 0.00059 2.53526 D49 3.01019 -0.00008 -0.00032 -0.00001 -0.00033 3.00985 D50 0.94647 -0.00037 0.00046 -0.00006 0.00040 0.94687 D51 -2.42607 0.00003 0.00023 -0.00005 0.00018 -2.42589 D52 2.42646 -0.00004 -0.00029 -0.00001 -0.00030 2.42616 D53 -3.13967 0.00000 -0.00025 -0.00018 -0.00043 -3.14009 D54 -1.71168 0.00006 0.00061 0.00001 0.00062 -1.71106 D55 3.14085 0.00000 0.00008 0.00005 0.00013 3.14099 D56 -2.42527 0.00004 0.00013 -0.00012 0.00001 -2.42526 D57 3.13906 0.00001 0.00039 0.00024 0.00063 3.13969 D58 1.70840 -0.00006 -0.00014 0.00028 0.00015 1.70855 D59 2.42546 -0.00002 -0.00009 0.00011 0.00002 2.42548 D60 -2.68308 -0.00010 -0.00031 0.00010 -0.00021 -2.68330 D61 -1.66791 0.00002 -0.00043 0.00010 -0.00032 -1.66823 D62 -2.13914 0.00003 -0.00019 -0.00017 -0.00036 -2.13951 D63 1.45126 -0.00013 -0.00035 0.00007 -0.00028 1.45097 D64 2.46643 -0.00002 -0.00047 0.00008 -0.00040 2.46603 D65 1.99520 -0.00001 -0.00024 -0.00020 -0.00044 1.99476 D66 -3.09857 0.00000 0.00005 0.00021 0.00026 -3.09832 D67 -2.08340 0.00011 -0.00007 0.00022 0.00015 -2.08325 D68 -2.55463 0.00012 0.00016 -0.00005 0.00011 -2.55452 D69 2.72968 -0.00004 0.00016 0.00020 0.00037 2.73005 D70 -2.53833 0.00007 0.00004 0.00021 0.00026 -2.53808 D71 -3.00956 0.00008 0.00028 -0.00006 0.00022 -3.00935 D72 -2.55410 0.00013 0.00018 -0.00014 0.00004 -2.55406 D73 -3.00897 0.00008 0.00028 -0.00015 0.00013 -3.00884 D74 -2.13942 0.00004 -0.00003 -0.00017 -0.00020 -2.13963 D75 1.99353 0.00000 0.00020 -0.00006 0.00013 1.99366 D76 -3.09858 0.00000 0.00009 0.00021 0.00030 -3.09828 D77 2.72974 -0.00005 0.00020 0.00019 0.00039 2.73013 D78 -2.68390 -0.00009 -0.00012 0.00018 0.00006 -2.68384 D79 1.44905 -0.00013 0.00012 0.00028 0.00040 1.44945 D80 -2.08314 0.00013 -0.00008 0.00019 0.00011 -2.08304 D81 -2.53802 0.00008 0.00002 0.00017 0.00020 -2.53782 D82 -1.66847 0.00004 -0.00029 0.00016 -0.00013 -1.66860 D83 2.46449 0.00000 -0.00006 0.00026 0.00020 2.46469 D84 2.01657 0.00014 -0.00025 0.00027 0.00001 2.01658 D85 0.94819 -0.00037 0.00022 -0.00019 0.00003 0.94821 D86 -0.39788 -0.00020 0.00042 0.00005 0.00047 -0.39741 D87 -0.05650 -0.00007 0.00043 0.00010 0.00053 -0.05597 D88 -1.23993 0.00033 0.00017 -0.00015 0.00002 -1.23991 D89 1.63090 -0.00017 -0.00005 -0.00040 -0.00045 1.63045 D90 -2.27797 -0.00058 0.00072 0.00021 0.00093 -2.27704 D91 -1.93660 -0.00044 0.00073 0.00026 0.00099 -1.93560 D92 -3.12002 -0.00004 0.00047 0.00001 0.00048 -3.11954 D93 -0.24919 -0.00054 0.00025 -0.00024 0.00001 -0.24918 D94 1.33029 0.00039 0.00076 0.00020 0.00097 1.33126 D95 1.67167 0.00053 0.00077 0.00026 0.00103 1.67270 D96 0.48824 0.00093 0.00051 0.00001 0.00052 0.48876 D97 -2.92411 0.00043 0.00029 -0.00024 0.00005 -2.92407 D98 0.39354 0.00020 0.00018 0.00034 0.00052 0.39406 D99 2.27567 0.00058 -0.00039 0.00001 -0.00038 2.27528 D100 -1.33238 -0.00038 -0.00046 -0.00005 -0.00051 -1.33290 D101 0.05139 0.00005 0.00028 0.00035 0.00063 0.05202 D102 1.93352 0.00043 -0.00030 0.00002 -0.00027 1.93325 D103 -1.67453 -0.00054 -0.00037 -0.00004 -0.00040 -1.67493 D104 1.23670 -0.00034 0.00027 0.00044 0.00071 1.23742 D105 3.11883 0.00004 -0.00030 0.00011 -0.00019 3.11864 D106 -0.48922 -0.00093 -0.00037 0.00005 -0.00032 -0.48954 D107 -1.63412 0.00015 0.00050 0.00068 0.00119 -1.63293 D108 0.24801 0.00054 -0.00007 0.00035 0.00028 0.24829 D109 2.92315 -0.00043 -0.00014 0.00029 0.00015 2.92330 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001787 0.001800 YES RMS Displacement 0.000311 0.001200 YES Predicted change in Energy=-3.014438D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0742 -DE/DX = 0.0006 ! ! R2 R(1,3) 1.0729 -DE/DX = 0.0004 ! ! R3 R(1,4) 1.3813 -DE/DX = 0.0007 ! ! R4 R(1,9) 2.2 -DE/DX = -0.0023 ! ! R5 R(1,10) 2.5987 -DE/DX = -0.0014 ! ! R6 R(1,11) 2.5108 -DE/DX = -0.0012 ! ! R7 R(1,12) 2.7873 -DE/DX = -0.0012 ! ! R8 R(2,9) 2.597 -DE/DX = -0.0014 ! ! R9 R(3,9) 2.5133 -DE/DX = -0.0012 ! ! R10 R(3,12) 2.8452 -DE/DX = -0.0005 ! ! R11 R(4,5) 1.3813 -DE/DX = 0.0007 ! ! R12 R(4,6) 1.076 -DE/DX = 0.0 ! ! R13 R(4,9) 2.7858 -DE/DX = -0.0012 ! ! R14 R(4,11) 2.841 -DE/DX = -0.0005 ! ! R15 R(4,12) 2.945 -DE/DX = -0.0006 ! ! R16 R(4,13) 2.7866 -DE/DX = -0.0012 ! ! R17 R(4,16) 2.8427 -DE/DX = -0.0005 ! ! R18 R(5,7) 1.0743 -DE/DX = 0.0006 ! ! R19 R(5,8) 1.0729 -DE/DX = 0.0004 ! ! R20 R(5,12) 2.7881 -DE/DX = -0.0012 ! ! R21 R(5,13) 2.2 -DE/DX = -0.0023 ! ! R22 R(5,15) 2.5986 -DE/DX = -0.0014 ! ! R23 R(5,16) 2.5099 -DE/DX = -0.0011 ! ! R24 R(7,13) 2.5971 -DE/DX = -0.0014 ! ! R25 R(8,12) 2.8472 -DE/DX = -0.0005 ! ! R26 R(8,13) 2.5127 -DE/DX = -0.0012 ! ! R27 R(9,10) 1.0742 -DE/DX = 0.0006 ! ! R28 R(9,11) 1.0729 -DE/DX = 0.0004 ! ! R29 R(9,12) 1.3814 -DE/DX = 0.0006 ! ! R30 R(12,13) 1.3813 -DE/DX = 0.0007 ! ! R31 R(12,14) 1.076 -DE/DX = 0.0 ! ! R32 R(13,15) 1.0743 -DE/DX = 0.0006 ! ! R33 R(13,16) 1.0729 -DE/DX = 0.0004 ! ! A1 A(2,1,3) 115.0228 -DE/DX = -0.0001 ! ! A2 A(2,1,4) 120.0287 -DE/DX = -0.0002 ! ! A3 A(2,1,10) 86.5345 -DE/DX = 0.0002 ! ! A4 A(2,1,11) 85.0066 -DE/DX = 0.0001 ! ! A5 A(2,1,12) 128.3584 -DE/DX = 0.0005 ! ! A6 A(3,1,4) 119.7679 -DE/DX = -0.0001 ! ! A7 A(3,1,10) 80.8009 -DE/DX = 0.0002 ! ! A8 A(3,1,11) 118.9805 -DE/DX = 0.0006 ! ! A9 A(4,1,10) 123.653 -DE/DX = 0.0004 ! ! A10 A(10,1,11) 41.4715 -DE/DX = 0.0004 ! ! A11 A(10,1,12) 46.4833 -DE/DX = 0.0004 ! ! A12 A(11,1,12) 47.0206 -DE/DX = 0.0004 ! ! A13 A(1,4,5) 121.9875 -DE/DX = -0.0002 ! ! A14 A(1,4,6) 118.0926 -DE/DX = 0.0 ! ! A15 A(1,4,13) 97.4954 -DE/DX = -0.0001 ! ! A16 A(1,4,16) 108.4235 -DE/DX = -0.0001 ! ! A17 A(5,4,6) 118.1039 -DE/DX = 0.0001 ! ! A18 A(5,4,9) 97.534 -DE/DX = -0.0001 ! ! A19 A(5,4,11) 108.4098 -DE/DX = -0.0001 ! ! A20 A(6,4,9) 108.6994 -DE/DX = 0.0001 ! ! A21 A(6,4,11) 86.7508 -DE/DX = 0.0 ! ! A22 A(6,4,12) 121.6483 -DE/DX = 0.0002 ! ! A23 A(6,4,13) 108.7778 -DE/DX = 0.0001 ! ! A24 A(6,4,16) 86.8391 -DE/DX = 0.0 ! ! A25 A(9,4,13) 51.3907 -DE/DX = 0.0004 ! ! A26 A(9,4,16) 57.4274 -DE/DX = 0.0004 ! ! A27 A(11,4,12) 43.1248 -DE/DX = 0.0003 ! ! A28 A(11,4,13) 57.4294 -DE/DX = 0.0004 ! ! A29 A(11,4,16) 53.329 -DE/DX = 0.0003 ! ! A30 A(12,4,16) 43.1151 -DE/DX = 0.0002 ! ! A31 A(4,5,7) 120.0145 -DE/DX = -0.0002 ! ! A32 A(4,5,8) 119.7766 -DE/DX = 0.0 ! ! A33 A(4,5,15) 123.6928 -DE/DX = 0.0005 ! ! A34 A(7,5,8) 115.0237 -DE/DX = -0.0001 ! ! A35 A(7,5,12) 128.3433 -DE/DX = 0.0005 ! ! A36 A(7,5,15) 86.6087 -DE/DX = 0.0001 ! ! A37 A(7,5,16) 84.9302 -DE/DX = 0.0001 ! ! A38 A(8,5,15) 80.692 -DE/DX = 0.0002 ! ! A39 A(8,5,16) 118.9388 -DE/DX = 0.0006 ! ! A40 A(12,5,15) 46.4711 -DE/DX = 0.0004 ! ! A41 A(12,5,16) 47.0186 -DE/DX = 0.0004 ! ! A42 A(15,5,16) 41.4786 -DE/DX = 0.0004 ! ! A43 A(2,9,3) 41.4725 -DE/DX = 0.0004 ! ! A44 A(2,9,4) 46.5114 -DE/DX = 0.0004 ! ! A45 A(2,9,10) 86.6233 -DE/DX = 0.0001 ! ! A46 A(2,9,11) 80.6315 -DE/DX = 0.0002 ! ! A47 A(2,9,12) 123.7537 -DE/DX = 0.0004 ! ! A48 A(3,9,4) 47.0185 -DE/DX = 0.0004 ! ! A49 A(3,9,10) 85.1379 -DE/DX = 0.0001 ! ! A50 A(3,9,11) 118.7945 -DE/DX = 0.0006 ! ! A51 A(4,9,10) 128.4909 -DE/DX = 0.0005 ! ! A52 A(10,9,11) 115.0059 -DE/DX = -0.0001 ! ! A53 A(10,9,12) 120.0247 -DE/DX = -0.0002 ! ! A54 A(11,9,12) 119.7717 -DE/DX = 0.0 ! ! A55 A(1,12,5) 51.3589 -DE/DX = 0.0004 ! ! A56 A(1,12,8) 57.3551 -DE/DX = 0.0004 ! ! A57 A(1,12,13) 97.4628 -DE/DX = -0.0001 ! ! A58 A(1,12,14) 108.9388 -DE/DX = 0.0001 ! ! A59 A(3,12,4) 43.0931 -DE/DX = 0.0002 ! ! A60 A(3,12,5) 57.3605 -DE/DX = 0.0004 ! ! A61 A(3,12,8) 53.234 -DE/DX = 0.0003 ! ! A62 A(3,12,13) 108.2864 -DE/DX = -0.0001 ! ! A63 A(3,12,14) 87.0178 -DE/DX = -0.0001 ! ! A64 A(4,12,8) 43.0804 -DE/DX = 0.0003 ! ! A65 A(4,12,14) 121.937 -DE/DX = 0.0001 ! ! A66 A(5,12,9) 97.4264 -DE/DX = -0.0001 ! ! A67 A(5,12,14) 109.0138 -DE/DX = 0.0001 ! ! A68 A(8,12,9) 108.2987 -DE/DX = -0.0001 ! ! A69 A(8,12,14) 87.1039 -DE/DX = -0.0001 ! ! A70 A(9,12,13) 121.9817 -DE/DX = -0.0002 ! ! A71 A(9,12,14) 118.1137 -DE/DX = 0.0001 ! ! A72 A(13,12,14) 118.1187 -DE/DX = 0.0 ! ! A73 A(4,13,7) 46.4981 -DE/DX = 0.0004 ! ! A74 A(4,13,8) 47.0143 -DE/DX = 0.0004 ! ! A75 A(4,13,15) 128.4653 -DE/DX = 0.0005 ! ! A76 A(7,13,8) 41.4762 -DE/DX = 0.0004 ! ! A77 A(7,13,12) 123.7938 -DE/DX = 0.0004 ! ! A78 A(7,13,15) 86.688 -DE/DX = 0.0001 ! ! A79 A(7,13,16) 80.5105 -DE/DX = 0.0003 ! ! A80 A(8,13,15) 85.0532 -DE/DX = 0.0001 ! ! A81 A(8,13,16) 118.7374 -DE/DX = 0.0006 ! ! A82 A(12,13,15) 120.0126 -DE/DX = -0.0002 ! ! A83 A(12,13,16) 119.7864 -DE/DX = -0.0001 ! ! A84 A(15,13,16) 115.0082 -DE/DX = -0.0001 ! ! D1 D(2,1,4,5) -178.7401 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -14.3838 -DE/DX = -0.0005 ! ! D3 D(2,1,4,13) -130.3768 -DE/DX = -0.0006 ! ! D4 D(2,1,4,16) -110.8103 -DE/DX = -0.0004 ! ! D5 D(3,1,4,5) 27.9528 -DE/DX = 0.0009 ! ! D6 D(3,1,4,6) -167.6909 -DE/DX = 0.0004 ! ! D7 D(3,1,4,13) 76.3161 -DE/DX = 0.0004 ! ! D8 D(3,1,4,16) 95.8826 -DE/DX = 0.0005 ! ! D9 D(10,1,4,5) -71.2267 -DE/DX = 0.0004 ! ! D10 D(10,1,4,6) 93.1296 -DE/DX = -0.0001 ! ! D11 D(10,1,4,13) -22.8634 -DE/DX = -0.0002 ! ! D12 D(10,1,4,16) -3.2969 -DE/DX = 0.0 ! ! D13 D(2,1,12,5) 146.3887 -DE/DX = -0.0001 ! ! D14 D(2,1,12,8) 172.4373 -DE/DX = -0.0001 ! ! D15 D(2,1,12,13) 122.7884 -DE/DX = 0.0 ! ! D16 D(2,1,12,14) -114.0175 -DE/DX = 0.0 ! ! D17 D(10,1,12,5) 177.3229 -DE/DX = 0.0 ! ! D18 D(10,1,12,8) -156.6284 -DE/DX = 0.0001 ! ! D19 D(10,1,12,13) 153.7226 -DE/DX = 0.0001 ! ! D20 D(10,1,12,14) -83.0832 -DE/DX = 0.0001 ! ! D21 D(11,1,12,5) 119.1606 -DE/DX = -0.0001 ! ! D22 D(11,1,12,8) 145.2093 -DE/DX = -0.0001 ! ! D23 D(11,1,12,13) 95.5604 -DE/DX = 0.0 ! ! D24 D(11,1,12,14) -141.2455 -DE/DX = 0.0 ! ! D25 D(1,3,9,12) 115.7304 -DE/DX = 0.0001 ! ! D26 D(1,4,5,7) 178.6816 -DE/DX = 0.0 ! ! D27 D(1,4,5,8) -28.0223 -DE/DX = -0.0009 ! ! D28 D(1,4,5,15) 71.0403 -DE/DX = -0.0003 ! ! D29 D(6,4,5,7) 14.327 -DE/DX = 0.0005 ! ! D30 D(6,4,5,8) 167.623 -DE/DX = -0.0004 ! ! D31 D(6,4,5,15) -93.3143 -DE/DX = 0.0001 ! ! D32 D(9,4,5,7) 130.2556 -DE/DX = 0.0006 ! ! D33 D(9,4,5,8) -76.4484 -DE/DX = -0.0004 ! ! D34 D(9,4,5,15) 22.6143 -DE/DX = 0.0002 ! ! D35 D(11,4,5,7) 110.6441 -DE/DX = 0.0005 ! ! D36 D(11,4,5,8) -96.0598 -DE/DX = -0.0005 ! ! D37 D(11,4,5,15) 3.0028 -DE/DX = 0.0001 ! ! D38 D(5,4,9,2) 153.6774 -DE/DX = 0.0001 ! ! D39 D(5,4,9,3) 95.5267 -DE/DX = 0.0 ! ! D40 D(5,4,9,10) 122.7718 -DE/DX = 0.0 ! ! D41 D(6,4,9,2) -83.201 -DE/DX = 0.0001 ! ! D42 D(6,4,9,3) -141.3517 -DE/DX = 0.0 ! ! D43 D(6,4,9,10) -114.1065 -DE/DX = 0.0 ! ! D44 D(13,4,9,2) 177.3244 -DE/DX = 0.0 ! ! D45 D(13,4,9,3) 119.1737 -DE/DX = -0.0001 ! ! D46 D(13,4,9,10) 146.4189 -DE/DX = -0.0001 ! ! D47 D(16,4,9,2) -156.6235 -DE/DX = 0.0001 ! ! D48 D(16,4,9,3) 145.2258 -DE/DX = -0.0001 ! ! D49 D(16,4,9,10) 172.471 -DE/DX = -0.0001 ! ! D50 D(9,4,11,1) 54.2288 -DE/DX = -0.0004 ! ! D51 D(6,4,12,3) -139.0037 -DE/DX = 0.0 ! ! D52 D(6,4,12,8) 139.0258 -DE/DX = 0.0 ! ! D53 D(6,4,12,14) -179.8897 -DE/DX = 0.0 ! ! D54 D(11,4,12,3) -98.0719 -DE/DX = 0.0001 ! ! D55 D(11,4,12,8) 179.9576 -DE/DX = 0.0 ! ! D56 D(11,4,12,14) -138.9578 -DE/DX = 0.0 ! ! D57 D(16,4,12,3) 179.8547 -DE/DX = 0.0 ! ! D58 D(16,4,12,8) 97.8842 -DE/DX = -0.0001 ! ! D59 D(16,4,12,14) 138.9688 -DE/DX = 0.0 ! ! D60 D(1,4,13,7) -153.7294 -DE/DX = -0.0001 ! ! D61 D(1,4,13,8) -95.5642 -DE/DX = 0.0 ! ! D62 D(1,4,13,15) -122.5638 -DE/DX = 0.0 ! ! D63 D(6,4,13,7) 83.1509 -DE/DX = -0.0001 ! ! D64 D(6,4,13,8) 141.316 -DE/DX = 0.0 ! ! D65 D(6,4,13,15) 114.3165 -DE/DX = 0.0 ! ! D66 D(9,4,13,7) -177.5352 -DE/DX = 0.0 ! ! D67 D(9,4,13,8) -119.37 -DE/DX = 0.0001 ! ! D68 D(9,4,13,15) -146.3696 -DE/DX = 0.0001 ! ! D69 D(11,4,13,7) 156.399 -DE/DX = 0.0 ! ! D70 D(11,4,13,8) -145.4358 -DE/DX = 0.0001 ! ! D71 D(11,4,13,15) -172.4354 -DE/DX = 0.0001 ! ! D72 D(7,5,12,1) -146.3391 -DE/DX = 0.0001 ! ! D73 D(7,5,12,3) -172.4013 -DE/DX = 0.0001 ! ! D74 D(7,5,12,9) -122.5799 -DE/DX = 0.0 ! ! D75 D(7,5,12,14) 114.2209 -DE/DX = 0.0 ! ! D76 D(15,5,12,1) -177.5354 -DE/DX = 0.0 ! ! D77 D(15,5,12,3) 156.4024 -DE/DX = -0.0001 ! ! D78 D(15,5,12,9) -153.7762 -DE/DX = -0.0001 ! ! D79 D(15,5,12,14) 83.0246 -DE/DX = -0.0001 ! ! D80 D(16,5,12,1) -119.3553 -DE/DX = 0.0001 ! ! D81 D(16,5,12,3) -145.4176 -DE/DX = 0.0001 ! ! D82 D(16,5,12,9) -95.5962 -DE/DX = 0.0 ! ! D83 D(16,5,12,14) 141.2047 -DE/DX = 0.0 ! ! D84 D(13,5,16,4) 115.5408 -DE/DX = 0.0001 ! ! D85 D(5,8,12,13) 54.327 -DE/DX = -0.0004 ! ! D86 D(2,9,12,5) -22.7967 -DE/DX = -0.0002 ! ! D87 D(2,9,12,8) -3.2372 -DE/DX = -0.0001 ! ! D88 D(2,9,12,13) -71.0427 -DE/DX = 0.0003 ! ! D89 D(2,9,12,14) 93.4438 -DE/DX = -0.0002 ! ! D90 D(10,9,12,5) -130.5183 -DE/DX = -0.0006 ! ! D91 D(10,9,12,8) -110.9588 -DE/DX = -0.0004 ! ! D92 D(10,9,12,13) -178.7643 -DE/DX = 0.0 ! ! D93 D(10,9,12,14) -14.2778 -DE/DX = -0.0005 ! ! D94 D(11,9,12,5) 76.2202 -DE/DX = 0.0004 ! ! D95 D(11,9,12,8) 95.7798 -DE/DX = 0.0005 ! ! D96 D(11,9,12,13) 27.9743 -DE/DX = 0.0009 ! ! D97 D(11,9,12,14) -167.5392 -DE/DX = 0.0004 ! ! D98 D(1,12,13,7) 22.5482 -DE/DX = 0.0002 ! ! D99 D(1,12,13,15) 130.3862 -DE/DX = 0.0006 ! ! D100 D(1,12,13,16) -76.3399 -DE/DX = -0.0004 ! ! D101 D(3,12,13,7) 2.9446 -DE/DX = 0.0 ! ! D102 D(3,12,13,15) 110.7825 -DE/DX = 0.0004 ! ! D103 D(3,12,13,16) -95.9436 -DE/DX = -0.0005 ! ! D104 D(9,12,13,7) 70.8578 -DE/DX = -0.0003 ! ! D105 D(9,12,13,15) 178.6958 -DE/DX = 0.0 ! ! D106 D(9,12,13,16) -28.0303 -DE/DX = -0.0009 ! ! D107 D(14,12,13,7) -93.6279 -DE/DX = 0.0002 ! ! D108 D(14,12,13,15) 14.21 -DE/DX = 0.0005 ! ! D109 D(14,12,13,16) 167.4839 -DE/DX = -0.0004 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.303913 1.367212 -0.336297 2 1 0 -1.217714 0.830848 -0.513147 3 1 0 -0.382304 2.434545 -0.411810 4 6 0 0.912743 0.751608 -0.557018 5 6 0 2.111890 1.394334 -0.318680 6 1 0 0.925507 -0.317849 -0.674711 7 1 0 3.039852 0.878128 -0.481275 8 1 0 2.167804 2.463060 -0.394272 9 6 0 -0.320055 1.369087 1.863616 10 1 0 -1.248936 1.882747 2.028978 11 1 0 -0.374017 0.299967 1.935276 12 6 0 0.878180 2.013032 2.103882 13 6 0 2.095777 1.399868 1.881255 14 1 0 0.863623 3.081846 2.226950 15 1 0 3.008638 1.937532 2.059075 16 1 0 2.176360 0.332567 1.954716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074242 0.000000 3 H 1.072869 1.811084 0.000000 4 C 1.381281 2.132381 2.128499 0.000000 5 C 2.416019 3.382543 2.704019 1.381251 0.000000 6 H 2.113156 2.437007 3.058621 1.075989 2.113252 7 H 3.382453 4.257948 3.760109 2.132215 1.074253 8 H 2.704372 3.760316 2.550328 2.128551 1.072854 9 C 2.199973 2.597017 2.513292 2.785774 3.267630 10 H 2.598724 2.751339 2.648203 3.555236 4.128583 11 H 2.510771 2.643565 3.172587 2.840996 3.529545 12 C 2.787275 3.555162 2.845207 2.944957 2.788124 13 C 3.267585 4.127489 3.531231 2.786572 2.200000 14 H 3.297475 4.111823 2.989044 3.630825 3.299408 15 H 4.127476 5.069825 4.225019 3.555718 2.598641 16 H 3.531428 4.225916 4.070076 2.842733 2.509947 6 7 8 9 10 6 H 0.000000 7 H 2.436849 0.000000 8 H 3.058660 1.811090 0.000000 9 C 3.292458 4.126564 3.533310 0.000000 10 H 4.108620 5.069945 4.228832 1.074250 0.000000 11 H 2.980351 4.222380 4.070211 1.072877 1.810927 12 C 3.627096 3.555822 2.847179 1.381362 2.132419 13 C 3.294396 2.597121 2.512685 2.416092 3.382618 14 H 4.470054 4.114222 2.992421 2.113445 2.437199 15 H 4.110932 2.752578 2.646146 3.382533 4.258033 16 H 2.983549 2.641459 3.171248 2.704581 3.760483 11 12 13 14 15 11 H 0.000000 12 C 2.128619 0.000000 13 C 2.704179 1.381331 0.000000 14 H 3.058705 1.075974 2.113470 0.000000 15 H 3.760226 2.132266 1.074252 2.436950 0.000000 16 H 2.550659 2.128728 1.072856 3.058745 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 1.070263 -1.208006 -0.254873 2 1 0 1.357718 -2.129475 0.216571 3 1 0 0.894969 -1.274121 -1.311257 4 6 0 1.440128 -0.000509 0.304671 5 6 0 1.071020 1.208013 -0.253082 6 1 0 1.803169 -0.001474 1.317565 7 1 0 1.358371 2.128471 0.220422 8 1 0 0.896825 1.276205 -1.309501 9 6 0 -1.069948 -1.207791 0.254419 10 1 0 -1.359408 -2.129178 -0.215976 11 1 0 -0.891817 -1.274065 1.310327 12 6 0 -1.441224 -0.000152 -0.304082 13 6 0 -1.070062 1.208301 0.252655 14 1 0 -1.809360 -0.000947 -1.315118 15 1 0 -1.358771 2.128854 -0.219836 16 1 0 -0.892758 1.276593 1.308553 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5621038 3.6633034 2.3296672 ********************************************************************** 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 -- -11.17050 -11.16984 -11.16960 -11.16935 -11.15290 Alpha occ. eigenvalues -- -11.15287 -1.08955 -1.03945 -0.94007 -0.87945 Alpha occ. eigenvalues -- -0.75812 -0.74715 -0.65315 -0.63691 -0.60337 Alpha occ. eigenvalues -- -0.57887 -0.52960 -0.51245 -0.50433 -0.49621 Alpha occ. eigenvalues -- -0.47962 -0.30273 -0.30052 Alpha virt. eigenvalues -- 0.15803 0.16891 0.28175 0.28803 0.31314 Alpha virt. eigenvalues -- 0.31989 0.32732 0.32982 0.37696 0.38184 Alpha virt. eigenvalues -- 0.38744 0.38756 0.41745 0.53950 0.54004 Alpha virt. eigenvalues -- 0.58229 0.58637 0.87525 0.88101 0.88593 Alpha virt. eigenvalues -- 0.93199 0.98211 0.99656 1.06219 1.07155 Alpha virt. eigenvalues -- 1.07204 1.08349 1.11636 1.13280 1.18314 Alpha virt. eigenvalues -- 1.24283 1.30022 1.30352 1.31623 1.33883 Alpha virt. eigenvalues -- 1.34752 1.38114 1.40387 1.41094 1.43298 Alpha virt. eigenvalues -- 1.46195 1.51047 1.60808 1.64812 1.65606 Alpha virt. eigenvalues -- 1.75875 1.86372 1.97207 2.23384 2.26230 Alpha virt. eigenvalues -- 2.66219 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.304175 0.389708 0.397103 0.441201 -0.105995 -0.040920 2 H 0.389708 0.470924 -0.023584 -0.046139 0.003064 -0.002137 3 H 0.397103 -0.023584 0.469525 -0.051656 0.000591 0.002195 4 C 0.441201 -0.046139 -0.051656 5.273068 0.441285 0.405904 5 C -0.105995 0.003064 0.000591 0.441285 5.304146 -0.040896 6 H -0.040920 -0.002137 0.002195 0.405904 -0.040896 0.464220 7 H 0.003067 -0.000058 -0.000016 -0.046175 0.389722 -0.002142 8 H 0.000585 -0.000016 0.001810 -0.051641 0.397121 0.002194 9 C 0.096420 -0.006602 -0.011809 -0.036389 -0.016840 0.000128 10 H -0.006536 -0.000046 -0.000242 0.000515 0.000123 -0.000007 11 H -0.011950 -0.000247 0.000525 -0.003800 0.000324 0.000269 12 C -0.036195 0.000512 -0.003730 -0.038375 -0.036118 0.000026 13 C -0.016841 0.000124 0.000324 -0.036319 0.096269 0.000137 14 H 0.000127 -0.000007 0.000261 0.000023 0.000134 0.000003 15 H 0.000123 0.000000 -0.000005 0.000516 -0.006526 -0.000007 16 H 0.000322 -0.000005 0.000002 -0.003792 -0.011962 0.000266 7 8 9 10 11 12 1 C 0.003067 0.000585 0.096420 -0.006536 -0.011950 -0.036195 2 H -0.000058 -0.000016 -0.006602 -0.000046 -0.000247 0.000512 3 H -0.000016 0.001810 -0.011809 -0.000242 0.000525 -0.003730 4 C -0.046175 -0.051641 -0.036389 0.000515 -0.003800 -0.038375 5 C 0.389722 0.397121 -0.016840 0.000123 0.000324 -0.036118 6 H -0.002142 0.002194 0.000128 -0.000007 0.000269 0.000026 7 H 0.471008 -0.023592 0.000124 0.000000 -0.000005 0.000513 8 H -0.023592 0.469488 0.000321 -0.000005 0.000002 -0.003719 9 C 0.000124 0.000321 5.304137 0.389707 0.397157 0.441176 10 H 0.000000 -0.000005 0.389707 0.470953 -0.023614 -0.046116 11 H -0.000005 0.000002 0.397157 -0.023614 0.469686 -0.051669 12 C 0.000513 -0.003719 0.441176 -0.046116 -0.051669 5.272731 13 C -0.006590 -0.011814 -0.105934 0.003062 0.000604 0.441273 14 H -0.000007 0.000258 -0.040856 -0.002137 0.002192 0.405904 15 H -0.000047 -0.000246 0.003064 -0.000058 -0.000016 -0.046150 16 H -0.000250 0.000525 0.000599 -0.000016 0.001806 -0.051643 13 14 15 16 1 C -0.016841 0.000127 0.000123 0.000322 2 H 0.000124 -0.000007 0.000000 -0.000005 3 H 0.000324 0.000261 -0.000005 0.000002 4 C -0.036319 0.000023 0.000516 -0.003792 5 C 0.096269 0.000134 -0.006526 -0.011962 6 H 0.000137 0.000003 -0.000007 0.000266 7 H -0.006590 -0.000007 -0.000047 -0.000250 8 H -0.011814 0.000258 -0.000246 0.000525 9 C -0.105934 -0.040856 0.003064 0.000599 10 H 0.003062 -0.002137 -0.000058 -0.000016 11 H 0.000604 0.002192 -0.000016 0.001806 12 C 0.441273 0.405904 -0.046150 -0.051643 13 C 5.304103 -0.040843 0.389723 0.397173 14 H -0.040843 0.464013 -0.002140 0.002190 15 H 0.389723 -0.002140 0.471021 -0.023618 16 H 0.397173 0.002190 -0.023618 0.469636 Mulliken atomic charges: 1 1 C -0.414392 2 H 0.214511 3 H 0.218708 4 C -0.248226 5 C -0.414444 6 H 0.210767 7 H 0.214449 8 H 0.218729 9 C -0.414403 10 H 0.214416 11 H 0.218737 12 C -0.248420 13 C -0.414449 14 H 0.210885 15 H 0.214366 16 H 0.218767 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018827 4 C -0.037459 5 C 0.018734 9 C 0.018750 12 C -0.037535 13 C 0.018683 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 594.7066 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 Y= -0.0014 Z= 0.0003 Tot= 0.0014 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9632 YY= -35.6241 ZZ= -36.6134 XY= 0.0015 XZ= 1.9180 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2297 YY= 3.1094 ZZ= 2.1202 XY= 0.0015 XZ= 1.9180 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0476 YYY= -0.0094 ZZZ= 0.0011 XYY= -0.0006 XXY= -0.0098 XXZ= -0.0399 XZZ= 0.0158 YZZ= 0.0056 YYZ= 0.0052 XYZ= 0.0012 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -441.9017 YYYY= -307.8041 ZZZZ= -87.0588 XXXY= 0.0109 XXXZ= 13.6606 YYYX= 0.0040 YYYZ= -0.0021 ZZZX= 2.6109 ZZZY= -0.0007 XXYY= -116.4294 XXZZ= -78.7588 YYZZ= -68.7528 XXYZ= -0.0017 YYXZ= 4.1446 ZZXY= 0.0007 N-N= 2.277165335020D+02 E-N=-9.937064339817D+02 KE= 2.311161917116D+02 1|1|UNPC-CHWS-LAP18|FOpt|RHF|3-21G|C6H10|JC808|19-Mar-2011|0||# opt=mo dredundant hf/3-21g geom=connectivity||Title Card Required||0,1|C,-0.3 039129086,1.3672124955,-0.3362965454|H,-1.2177138773,0.8308478703,-0.5 131470458|H,-0.3823042703,2.4345454969,-0.4118097759|C,0.91274266,0.75 16082894,-0.5570175381|C,2.1118900494,1.3943338817,-0.3186795577|H,0.9 255067455,-0.3178488443,-0.6747109582|H,3.0398524219,0.8781276285,-0.4 812747471|H,2.1678040734,2.4630596438,-0.3942717149|C,-0.3200550837,1. 3690870641,1.8636160016|H,-1.2489364773,1.8827474047,2.0289778142|H,-0 .3740169754,0.2999671344,1.935276275|C,0.8781800891,2.013032475,2.1038 822355|C,2.0957768964,1.3998679802,1.8812548922|H,0.863623141,3.081845 7864,2.2269495505|H,3.0086380086,1.9375321812,2.0590747552|H,2.1763600 274,0.3325674221,1.9547160991||Version=IA32W-G09RevB.01|State=1-A|HF=- 231.6151844|RMSD=7.451e-009|RMSF=3.265e-003|Dipole=-0.0005337,-0.00009 24,0.0001259|Quadrupole=2.3114031,1.925894,-4.2372971,0.0043901,0.0470 363,0.037257|PG=C01 [X(C6H10)]||@ CONTRAIWISE...CONTINUED TWEEDLEDEE, IF IT WAS SO, IT MIGHT BE, AND IF IT WERE SO, IT WOULD BE..... BUT AS IT ISN'T, IT AIN'T.... THAT'S LOGIC..... ALICE THROUGH THE LOOKING GLASS Job cpu time: 0 days 0 hours 2 minutes 22.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Mar 19 19:04:52 2011.