Entering Link 1 = C:\G09W\l1.exe PID= 3972. 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 18-Mar-2011 ****************************************** %chk=\\icfs16.cc.ic.ac.uk\bw08\Desktop\Mod Redundant.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; ------------ ModRedundant ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.52714 3.21195 -0.90905 H 0.53415 3.20163 -1.98462 C -0.68874 3.41615 -0.2703 H -1.59472 3.55952 -0.82558 H -0.7563 3.43633 0.80136 C 1.73454 3.0202 -0.25066 H 1.78806 3.0206 0.82199 H 2.64769 2.86632 -0.79117 C 0.07008 1.06096 0.33621 H -0.01802 1.01621 1.4073 C -1.09064 1.24692 -0.40285 H -2.04672 1.34347 0.07283 H -1.06348 1.29948 -1.47519 C 1.33705 0.92897 -0.21648 H 1.48549 0.96564 -1.27952 H 2.20339 0.78683 0.39908 The following ModRedundant input section has been read: B 3 11 F B 6 14 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0756 estimate D2E/DX2 ! ! R2 R(1,3) 1.3885 estimate D2E/DX2 ! ! R3 R(1,6) 1.3886 estimate D2E/DX2 ! ! R4 R(1,9) 2.5271 estimate D2E/DX2 ! ! R5 R(1,11) 2.5951 estimate D2E/DX2 ! ! R6 R(1,13) 2.5511 estimate D2E/DX2 ! ! R7 R(1,14) 2.5194 estimate D2E/DX2 ! ! R8 R(1,15) 2.4701 estimate D2E/DX2 ! ! R9 R(3,4) 1.0722 estimate D2E/DX2 ! ! R10 R(3,5) 1.074 estimate D2E/DX2 ! ! R11 R(3,9) 2.5477 estimate D2E/DX2 ! ! R12 R(3,11) 2.2101 Frozen ! ! R13 R(3,12) 2.5016 estimate D2E/DX2 ! ! R14 R(3,13) 2.4642 estimate D2E/DX2 ! ! R15 R(4,11) 2.4043 estimate D2E/DX2 ! ! R16 R(5,9) 2.5577 estimate D2E/DX2 ! ! R17 R(5,11) 2.521 estimate D2E/DX2 ! ! R18 R(6,7) 1.074 estimate D2E/DX2 ! ! R19 R(6,8) 1.0722 estimate D2E/DX2 ! ! R20 R(6,9) 2.6369 estimate D2E/DX2 ! ! R21 R(6,14) 2.1289 Frozen ! ! R22 R(6,15) 2.3112 estimate D2E/DX2 ! ! R23 R(6,16) 2.3727 estimate D2E/DX2 ! ! R24 R(7,9) 2.651 estimate D2E/DX2 ! ! R25 R(7,14) 2.3784 estimate D2E/DX2 ! ! R26 R(8,14) 2.4086 estimate D2E/DX2 ! ! R27 R(9,10) 1.0756 estimate D2E/DX2 ! ! R28 R(9,11) 1.3885 estimate D2E/DX2 ! ! R29 R(9,14) 1.3886 estimate D2E/DX2 ! ! R30 R(11,12) 1.0722 estimate D2E/DX2 ! ! R31 R(11,13) 1.074 estimate D2E/DX2 ! ! R32 R(14,15) 1.074 estimate D2E/DX2 ! ! R33 R(14,16) 1.0722 estimate D2E/DX2 ! ! A1 A(2,1,3) 117.8465 estimate D2E/DX2 ! ! A2 A(2,1,6) 117.8482 estimate D2E/DX2 ! ! A3 A(2,1,9) 119.061 estimate D2E/DX2 ! ! A4 A(2,1,11) 101.0606 estimate D2E/DX2 ! ! A5 A(2,1,13) 76.9954 estimate D2E/DX2 ! ! A6 A(2,1,14) 105.3125 estimate D2E/DX2 ! ! A7 A(2,1,15) 80.7221 estimate D2E/DX2 ! ! A8 A(3,1,6) 124.3053 estimate D2E/DX2 ! ! A9 A(3,1,14) 106.7559 estimate D2E/DX2 ! ! A10 A(3,1,15) 122.8511 estimate D2E/DX2 ! ! A11 A(6,1,11) 110.182 estimate D2E/DX2 ! ! A12 A(6,1,13) 122.9467 estimate D2E/DX2 ! ! A13 A(9,1,13) 50.0962 estimate D2E/DX2 ! ! A14 A(9,1,15) 50.9526 estimate D2E/DX2 ! ! A15 A(11,1,14) 57.3605 estimate D2E/DX2 ! ! A16 A(11,1,15) 65.3251 estimate D2E/DX2 ! ! A17 A(13,1,14) 65.2999 estimate D2E/DX2 ! ! A18 A(13,1,15) 61.7633 estimate D2E/DX2 ! ! A19 A(1,3,4) 121.42 estimate D2E/DX2 ! ! A20 A(1,3,5) 121.122 estimate D2E/DX2 ! ! A21 A(1,3,12) 114.6198 estimate D2E/DX2 ! ! A22 A(4,3,5) 117.458 estimate D2E/DX2 ! ! A23 A(4,3,9) 119.9046 estimate D2E/DX2 ! ! A24 A(4,3,12) 73.927 estimate D2E/DX2 ! ! A25 A(4,3,13) 74.5225 estimate D2E/DX2 ! ! A26 A(5,3,12) 81.0573 estimate D2E/DX2 ! ! A27 A(5,3,13) 119.6348 estimate D2E/DX2 ! ! A28 A(9,3,12) 50.4372 estimate D2E/DX2 ! ! A29 A(9,3,13) 50.7752 estimate D2E/DX2 ! ! A30 A(12,3,13) 43.35 estimate D2E/DX2 ! ! A31 A(1,6,7) 121.1209 estimate D2E/DX2 ! ! A32 A(1,6,8) 121.4215 estimate D2E/DX2 ! ! A33 A(1,6,16) 115.572 estimate D2E/DX2 ! ! A34 A(7,6,8) 117.4576 estimate D2E/DX2 ! ! A35 A(7,6,15) 116.7633 estimate D2E/DX2 ! ! A36 A(7,6,16) 73.5613 estimate D2E/DX2 ! ! A37 A(8,6,9) 122.8965 estimate D2E/DX2 ! ! A38 A(8,6,15) 74.9176 estimate D2E/DX2 ! ! A39 A(8,6,16) 80.4839 estimate D2E/DX2 ! ! A40 A(9,6,15) 50.9921 estimate D2E/DX2 ! ! A41 A(9,6,16) 50.5377 estimate D2E/DX2 ! ! A42 A(15,6,16) 46.0893 estimate D2E/DX2 ! ! A43 A(1,9,5) 50.0254 estimate D2E/DX2 ! ! A44 A(1,9,7) 48.9966 estimate D2E/DX2 ! ! A45 A(1,9,10) 122.745 estimate D2E/DX2 ! ! A46 A(3,9,6) 56.5066 estimate D2E/DX2 ! ! A47 A(3,9,7) 63.4665 estimate D2E/DX2 ! ! A48 A(3,9,10) 104.544 estimate D2E/DX2 ! ! A49 A(3,9,14) 105.3602 estimate D2E/DX2 ! ! A50 A(5,9,6) 63.5368 estimate D2E/DX2 ! ! A51 A(5,9,7) 59.3048 estimate D2E/DX2 ! ! A52 A(5,9,10) 80.2749 estimate D2E/DX2 ! ! A53 A(5,9,14) 117.0955 estimate D2E/DX2 ! ! A54 A(6,9,10) 107.7117 estimate D2E/DX2 ! ! A55 A(6,9,11) 108.04 estimate D2E/DX2 ! ! A56 A(7,9,10) 84.3393 estimate D2E/DX2 ! ! A57 A(7,9,11) 122.7015 estimate D2E/DX2 ! ! A58 A(10,9,11) 117.8465 estimate D2E/DX2 ! ! A59 A(10,9,14) 117.8482 estimate D2E/DX2 ! ! A60 A(11,9,14) 124.3053 estimate D2E/DX2 ! ! A61 A(1,11,4) 50.8096 estimate D2E/DX2 ! ! A62 A(1,11,5) 49.6764 estimate D2E/DX2 ! ! A63 A(1,11,12) 125.0445 estimate D2E/DX2 ! ! A64 A(4,11,5) 43.6526 estimate D2E/DX2 ! ! A65 A(4,11,9) 113.4314 estimate D2E/DX2 ! ! A66 A(4,11,12) 78.7234 estimate D2E/DX2 ! ! A67 A(4,11,13) 77.4483 estimate D2E/DX2 ! ! A68 A(5,11,12) 80.1046 estimate D2E/DX2 ! ! A69 A(5,11,13) 115.537 estimate D2E/DX2 ! ! A70 A(9,11,12) 121.42 estimate D2E/DX2 ! ! A71 A(9,11,13) 121.122 estimate D2E/DX2 ! ! A72 A(12,11,13) 117.458 estimate D2E/DX2 ! ! A73 A(1,14,7) 51.9822 estimate D2E/DX2 ! ! A74 A(1,14,8) 51.7191 estimate D2E/DX2 ! ! A75 A(1,14,16) 122.5254 estimate D2E/DX2 ! ! A76 A(7,14,8) 45.0594 estimate D2E/DX2 ! ! A77 A(7,14,15) 112.0827 estimate D2E/DX2 ! ! A78 A(7,14,16) 73.3035 estimate D2E/DX2 ! ! A79 A(8,14,9) 120.9983 estimate D2E/DX2 ! ! A80 A(8,14,15) 70.1937 estimate D2E/DX2 ! ! A81 A(8,14,16) 78.6932 estimate D2E/DX2 ! ! A82 A(9,14,15) 121.1209 estimate D2E/DX2 ! ! A83 A(9,14,16) 121.4215 estimate D2E/DX2 ! ! A84 A(15,14,16) 117.4576 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 0.0 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 180.0 estimate D2E/DX2 ! ! D3 D(2,1,3,12) 85.5875 estimate D2E/DX2 ! ! D4 D(6,1,3,4) 180.0 estimate D2E/DX2 ! ! D5 D(6,1,3,5) 0.0 estimate D2E/DX2 ! ! D6 D(6,1,3,12) -94.4125 estimate D2E/DX2 ! ! D7 D(14,1,3,4) -118.0969 estimate D2E/DX2 ! ! D8 D(14,1,3,5) 61.9031 estimate D2E/DX2 ! ! D9 D(14,1,3,12) -32.5094 estimate D2E/DX2 ! ! D10 D(15,1,3,4) -97.1271 estimate D2E/DX2 ! ! D11 D(15,1,3,5) 82.8729 estimate D2E/DX2 ! ! D12 D(15,1,3,12) -11.5397 estimate D2E/DX2 ! ! D13 D(2,1,6,7) 180.0 estimate D2E/DX2 ! ! D14 D(2,1,6,8) 0.0 estimate D2E/DX2 ! ! D15 D(2,1,6,16) -94.4484 estimate D2E/DX2 ! ! D16 D(3,1,6,7) 0.0 estimate D2E/DX2 ! ! D17 D(3,1,6,8) 180.0 estimate D2E/DX2 ! ! D18 D(3,1,6,16) 85.5516 estimate D2E/DX2 ! ! D19 D(11,1,6,7) -64.8263 estimate D2E/DX2 ! ! D20 D(11,1,6,8) 115.1737 estimate D2E/DX2 ! ! D21 D(11,1,6,16) 20.7253 estimate D2E/DX2 ! ! D22 D(13,1,6,7) -87.7583 estimate D2E/DX2 ! ! D23 D(13,1,6,8) 92.2417 estimate D2E/DX2 ! ! D24 D(13,1,6,16) -2.2067 estimate D2E/DX2 ! ! D25 D(2,1,9,5) -138.9202 estimate D2E/DX2 ! ! D26 D(2,1,9,7) 139.9282 estimate D2E/DX2 ! ! D27 D(2,1,9,10) -175.6741 estimate D2E/DX2 ! ! D28 D(13,1,9,5) -102.0784 estimate D2E/DX2 ! ! D29 D(13,1,9,7) 176.77 estimate D2E/DX2 ! ! D30 D(13,1,9,10) -138.8323 estimate D2E/DX2 ! ! D31 D(15,1,9,5) 174.5718 estimate D2E/DX2 ! ! D32 D(15,1,9,7) 93.4202 estimate D2E/DX2 ! ! D33 D(15,1,9,10) 137.8179 estimate D2E/DX2 ! ! D34 D(2,1,11,4) -86.6848 estimate D2E/DX2 ! ! D35 D(2,1,11,5) -144.5126 estimate D2E/DX2 ! ! D36 D(2,1,11,12) -115.043 estimate D2E/DX2 ! ! D37 D(6,1,11,4) 147.9378 estimate D2E/DX2 ! ! D38 D(6,1,11,5) 90.11 estimate D2E/DX2 ! ! D39 D(6,1,11,12) 119.5795 estimate D2E/DX2 ! ! D40 D(14,1,11,4) 172.109 estimate D2E/DX2 ! ! D41 D(14,1,11,5) 114.2813 estimate D2E/DX2 ! ! D42 D(14,1,11,12) 143.7508 estimate D2E/DX2 ! ! D43 D(15,1,11,4) -160.9855 estimate D2E/DX2 ! ! D44 D(15,1,11,5) 141.1867 estimate D2E/DX2 ! ! D45 D(15,1,11,12) 170.6562 estimate D2E/DX2 ! ! D46 D(2,1,14,7) 142.9504 estimate D2E/DX2 ! ! D47 D(2,1,14,8) 84.6335 estimate D2E/DX2 ! ! D48 D(2,1,14,16) 121.5508 estimate D2E/DX2 ! ! D49 D(3,1,14,7) -91.0197 estimate D2E/DX2 ! ! D50 D(3,1,14,8) -149.3367 estimate D2E/DX2 ! ! D51 D(3,1,14,16) -112.4194 estimate D2E/DX2 ! ! D52 D(11,1,14,7) -123.5615 estimate D2E/DX2 ! ! D53 D(11,1,14,8) 178.1215 estimate D2E/DX2 ! ! D54 D(11,1,14,16) -144.9612 estimate D2E/DX2 ! ! D55 D(13,1,14,7) -149.5533 estimate D2E/DX2 ! ! D56 D(13,1,14,8) 152.1297 estimate D2E/DX2 ! ! D57 D(13,1,14,16) -170.953 estimate D2E/DX2 ! ! D58 D(4,3,9,6) 145.2337 estimate D2E/DX2 ! ! D59 D(4,3,9,7) 171.1649 estimate D2E/DX2 ! ! D60 D(4,3,9,10) -112.9247 estimate D2E/DX2 ! ! D61 D(4,3,9,14) 122.2037 estimate D2E/DX2 ! ! D62 D(12,3,9,6) 172.4295 estimate D2E/DX2 ! ! D63 D(12,3,9,7) -161.6393 estimate D2E/DX2 ! ! D64 D(12,3,9,10) -85.7289 estimate D2E/DX2 ! ! D65 D(12,3,9,14) 149.3995 estimate D2E/DX2 ! ! D66 D(13,3,9,6) 115.3311 estimate D2E/DX2 ! ! D67 D(13,3,9,7) 141.2623 estimate D2E/DX2 ! ! D68 D(13,3,9,10) -142.8273 estimate D2E/DX2 ! ! D69 D(13,3,9,14) 92.3011 estimate D2E/DX2 ! ! D70 D(11,3,13,1) -115.5714 estimate D2E/DX2 ! ! D71 D(3,5,9,11) -54.4712 estimate D2E/DX2 ! ! D72 D(8,6,9,3) -143.9364 estimate D2E/DX2 ! ! D73 D(8,6,9,5) -170.8702 estimate D2E/DX2 ! ! D74 D(8,6,9,10) 120.0493 estimate D2E/DX2 ! ! D75 D(8,6,9,11) -111.6555 estimate D2E/DX2 ! ! D76 D(15,6,9,3) -121.2696 estimate D2E/DX2 ! ! D77 D(15,6,9,5) -148.2034 estimate D2E/DX2 ! ! D78 D(15,6,9,10) 142.7161 estimate D2E/DX2 ! ! D79 D(15,6,9,11) -88.9887 estimate D2E/DX2 ! ! D80 D(16,6,9,3) 178.0194 estimate D2E/DX2 ! ! D81 D(16,6,9,5) 151.0855 estimate D2E/DX2 ! ! D82 D(16,6,9,10) 82.005 estimate D2E/DX2 ! ! D83 D(16,6,9,11) -149.6998 estimate D2E/DX2 ! ! D84 D(14,6,15,1) 108.1866 estimate D2E/DX2 ! ! D85 D(6,7,9,14) 59.0685 estimate D2E/DX2 ! ! D86 D(6,9,11,4) -31.4103 estimate D2E/DX2 ! ! D87 D(6,9,11,12) -122.2704 estimate D2E/DX2 ! ! D88 D(6,9,11,13) 57.7296 estimate D2E/DX2 ! ! D89 D(7,9,11,4) -11.0631 estimate D2E/DX2 ! ! D90 D(7,9,11,12) -101.9231 estimate D2E/DX2 ! ! D91 D(7,9,11,13) 78.0769 estimate D2E/DX2 ! ! D92 D(10,9,11,4) 90.86 estimate D2E/DX2 ! ! D93 D(10,9,11,12) 0.0 estimate D2E/DX2 ! ! D94 D(10,9,11,13) 180.0 estimate D2E/DX2 ! ! D95 D(14,9,11,4) -89.14 estimate D2E/DX2 ! ! D96 D(14,9,11,12) 180.0 estimate D2E/DX2 ! ! D97 D(14,9,11,13) 0.0 estimate D2E/DX2 ! ! D98 D(3,9,14,8) 20.4 estimate D2E/DX2 ! ! D99 D(3,9,14,15) -63.9176 estimate D2E/DX2 ! ! D100 D(3,9,14,16) 116.0824 estimate D2E/DX2 ! ! D101 D(5,9,14,8) -2.4894 estimate D2E/DX2 ! ! D102 D(5,9,14,15) -86.8069 estimate D2E/DX2 ! ! D103 D(5,9,14,16) 93.1931 estimate D2E/DX2 ! ! D104 D(10,9,14,8) -95.6825 estimate D2E/DX2 ! ! D105 D(10,9,14,15) 180.0 estimate D2E/DX2 ! ! D106 D(10,9,14,16) 0.0 estimate D2E/DX2 ! ! D107 D(11,9,14,8) 84.3175 estimate D2E/DX2 ! ! D108 D(11,9,14,15) 0.0 estimate D2E/DX2 ! ! D109 D(11,9,14,16) 180.0 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 0.527135 3.211953 -0.909052 2 1 0 0.534151 3.201635 -1.984619 3 6 0 -0.688744 3.416154 -0.270303 4 1 0 -1.594719 3.559515 -0.825584 5 1 0 -0.756296 3.436334 0.801357 6 6 0 1.734542 3.020197 -0.250657 7 1 0 1.788056 3.020595 0.821995 8 1 0 2.647688 2.866320 -0.791165 9 6 0 0.070081 1.060960 0.336210 10 1 0 -0.018024 1.016209 1.407300 11 6 0 -1.090640 1.246922 -0.402848 12 1 0 -2.046722 1.343465 0.072828 13 1 0 -1.063483 1.299476 -1.475195 14 6 0 1.337045 0.928969 -0.216479 15 1 0 1.485489 0.965638 -1.279524 16 1 0 2.203389 0.786830 0.399076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075639 0.000000 3 C 1.388546 2.116688 0.000000 4 H 2.151751 2.450209 1.072232 0.000000 5 H 2.150126 3.079285 1.073977 1.834412 0.000000 6 C 1.388555 2.116715 2.455500 3.421313 2.735722 7 H 2.150131 3.079307 2.735712 3.801068 2.578176 8 H 2.151768 2.450267 3.421315 4.298805 3.801073 9 C 2.527122 3.191253 2.547668 3.219333 2.557668 10 H 3.237897 4.072603 3.003989 3.733650 2.601772 11 C 2.595146 2.993801 2.210126 2.404348 2.520996 12 H 3.328674 3.787715 2.501576 2.433584 2.564382 13 H 2.551108 2.535775 2.464248 2.410805 3.137390 14 C 2.519450 2.989309 3.208241 3.985728 3.421250 15 H 2.470146 2.530194 3.427950 4.052399 3.931921 16 H 3.225251 3.781486 3.965582 4.859342 3.992673 6 7 8 9 10 6 C 0.000000 7 H 1.073985 0.000000 8 H 1.072224 1.834408 0.000000 9 C 2.636940 2.650962 3.342807 0.000000 10 H 3.136283 2.760810 3.919462 1.075639 0.000000 11 C 3.339059 3.596254 4.092473 1.388546 2.116688 12 H 4.148979 4.252004 5.010295 2.151751 2.450209 13 H 3.505612 4.046061 4.086036 2.150126 3.079285 14 C 2.128945 2.378391 2.408605 1.388555 2.116715 15 H 2.311235 2.954789 2.280744 2.150131 3.079307 16 H 2.372740 2.311075 2.436873 2.151768 2.450267 11 12 13 14 15 11 C 0.000000 12 H 1.072232 0.000000 13 H 1.073977 1.834412 0.000000 14 C 2.455500 3.421313 2.735722 0.000000 15 H 2.735711 3.801068 2.578176 1.073985 0.000000 16 H 3.421315 4.298805 3.801073 1.072224 1.834408 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 0.457525 1.104223 -0.370141 2 1 0 0.502992 1.332127 -1.420375 3 6 0 -0.709994 1.419741 0.312067 4 1 0 -1.542673 1.875851 -0.186219 5 1 0 -0.812299 1.215199 1.361411 6 6 0 1.570199 0.513854 0.214244 7 1 0 1.581811 0.264052 1.258710 8 1 0 2.449223 0.289924 -0.357452 9 6 0 -0.495485 -1.118359 0.363513 10 1 0 -0.631705 -1.380041 1.397904 11 6 0 -1.560762 -0.525673 -0.301295 12 1 0 -2.491488 -0.332518 0.194812 13 1 0 -1.482323 -0.243086 -1.334454 14 6 0 0.734064 -1.395449 -0.219167 15 1 0 0.927152 -1.156314 -1.248232 16 1 0 1.526030 -1.855215 0.338568 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4840564 4.1721325 2.5479395 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 232.8648308302 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) = -231.565037457 A.U. after 14 cycles Convg = 0.1541D-08 -V/T = 2.0014 ********************************************************************** 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 -- -11.17490 -11.17244 -11.16842 -11.16631 -11.15343 Alpha occ. eigenvalues -- -11.15183 -1.10413 -1.02407 -0.95744 -0.86971 Alpha occ. eigenvalues -- -0.76329 -0.75785 -0.65373 -0.63797 -0.61723 Alpha occ. eigenvalues -- -0.58169 -0.54256 -0.51660 -0.50066 -0.49973 Alpha occ. eigenvalues -- -0.48962 -0.28805 -0.27959 Alpha virt. eigenvalues -- 0.14121 0.19064 0.26679 0.27467 0.28068 Alpha virt. eigenvalues -- 0.29330 0.33362 0.33898 0.36889 0.37277 Alpha virt. eigenvalues -- 0.38488 0.39068 0.42822 0.52842 0.55635 Alpha virt. eigenvalues -- 0.57424 0.61256 0.89174 0.89940 0.91233 Alpha virt. eigenvalues -- 0.94715 0.95875 1.00285 1.04368 1.05090 Alpha virt. eigenvalues -- 1.06282 1.08931 1.13399 1.14851 1.19088 Alpha virt. eigenvalues -- 1.22692 1.29370 1.30518 1.32588 1.34831 Alpha virt. eigenvalues -- 1.35764 1.37395 1.41777 1.42409 1.43026 Alpha virt. eigenvalues -- 1.48781 1.55436 1.60707 1.64649 1.72771 Alpha virt. eigenvalues -- 1.80786 1.84739 2.15721 2.19982 2.26310 Alpha virt. eigenvalues -- 2.77756 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.383740 0.404713 0.479208 -0.046647 -0.050834 0.448184 2 H 0.404713 0.453905 -0.038064 -0.001313 0.001854 -0.039721 3 C 0.479208 -0.038064 5.357431 0.392580 0.399202 -0.094479 4 H -0.046647 -0.001313 0.392580 0.454501 -0.020430 0.002394 5 H -0.050834 0.001854 0.399202 -0.020430 0.459769 0.001591 6 C 0.448184 -0.039721 -0.094479 0.002394 0.001591 5.378611 7 H -0.049940 0.001835 0.001931 0.000004 0.001370 0.398771 8 H -0.046715 -0.001276 0.002392 -0.000045 0.000007 0.392671 9 C -0.121862 0.001182 -0.070672 0.000479 -0.003633 -0.057847 10 H 0.000974 0.000004 0.000464 -0.000002 0.000550 0.000652 11 C -0.060594 0.000236 0.034061 -0.006679 -0.010753 -0.012747 12 H 0.000900 0.000003 -0.004077 -0.000883 -0.000184 0.000039 13 H -0.004215 0.000801 -0.012947 -0.000531 0.000748 0.000393 14 C -0.077311 0.000593 -0.020261 0.000148 0.000597 0.047611 15 H -0.007184 0.000770 0.000698 -0.000007 0.000012 -0.021440 16 H 0.001154 -0.000005 0.000164 0.000000 -0.000004 -0.009012 7 8 9 10 11 12 1 C -0.049940 -0.046715 -0.121862 0.000974 -0.060594 0.000900 2 H 0.001835 -0.001276 0.001182 0.000004 0.000236 0.000003 3 C 0.001931 0.002392 -0.070672 0.000464 0.034061 -0.004077 4 H 0.000004 -0.000045 0.000479 -0.000002 -0.006679 -0.000883 5 H 0.001370 0.000007 -0.003633 0.000550 -0.010753 -0.000184 6 C 0.398771 0.392671 -0.057847 0.000652 -0.012747 0.000039 7 H 0.456034 -0.020083 -0.002978 0.000579 0.000391 0.000000 8 H -0.020083 0.454434 0.001257 -0.000007 0.000066 0.000000 9 C -0.002978 0.001257 5.366257 0.405359 0.473832 -0.045980 10 H 0.000579 -0.000007 0.405359 0.453176 -0.038464 -0.001327 11 C 0.000391 0.000066 0.473832 -0.038464 5.342682 0.390691 12 H 0.000000 0.000000 -0.045980 -0.001327 0.390691 0.451473 13 H 0.000010 -0.000004 -0.050326 0.001829 0.398513 -0.020770 14 C -0.016045 -0.009256 0.451558 -0.038658 -0.094756 0.002380 15 H 0.001339 -0.000991 -0.050648 0.001842 0.002049 0.000009 16 H -0.001182 -0.000951 -0.045882 -0.001336 0.002393 -0.000044 13 14 15 16 1 C -0.004215 -0.077311 -0.007184 0.001154 2 H 0.000801 0.000593 0.000770 -0.000005 3 C -0.012947 -0.020261 0.000698 0.000164 4 H -0.000531 0.000148 -0.000007 0.000000 5 H 0.000748 0.000597 0.000012 -0.000004 6 C 0.000393 0.047611 -0.021440 -0.009012 7 H 0.000010 -0.016045 0.001339 -0.001182 8 H -0.000004 -0.009256 -0.000991 -0.000951 9 C -0.050326 0.451558 -0.050648 -0.045882 10 H 0.001829 -0.038658 0.001842 -0.001336 11 C 0.398513 -0.094756 0.002049 0.002393 12 H -0.020770 0.002380 0.000009 -0.000044 13 H 0.459375 0.001824 0.001339 0.000006 14 C 0.001824 5.404439 0.402431 0.393213 15 H 0.001339 0.402431 0.464758 -0.020130 16 H 0.000006 0.393213 -0.020130 0.453972 Mulliken atomic charges: 1 1 C -0.253572 2 H 0.214483 3 C -0.427632 4 H 0.226429 5 H 0.220137 6 C -0.435671 7 H 0.227964 8 H 0.228500 9 C -0.250096 10 H 0.214364 11 C -0.420922 12 H 0.227770 13 H 0.223954 14 C -0.448505 15 H 0.225152 16 H 0.227645 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.039089 3 C 0.018934 6 C 0.020793 9 C -0.035732 11 C 0.030801 14 C 0.004293 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 560.0666 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0696 Y= 0.0422 Z= 0.0192 Tot= 0.0836 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.2736 YY= -45.9643 ZZ= -36.2352 XY= -3.9624 XZ= -0.6092 YZ= -1.9159 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.2174 YY= -6.4733 ZZ= 3.2559 XY= -3.9624 XZ= -0.6092 YZ= -1.9159 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.8143 YYY= 0.2425 ZZZ= 0.1604 XYY= -0.5148 XXY= -0.2646 XXZ= -0.0810 XZZ= 0.1802 YZZ= 0.2157 YYZ= 0.7257 XYZ= -0.0175 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -324.6123 YYYY= -369.6400 ZZZZ= -91.7901 XXXY= -15.7442 XXXZ= -5.6098 YYYX= -17.0618 YYYZ= -9.5165 ZZZX= -1.2282 ZZZY= -4.0203 XXYY= -116.3968 XXZZ= -71.3822 YYZZ= -70.9589 XXYZ= -4.2382 YYXZ= 0.4297 ZZXY= -1.9150 N-N= 2.328648308302D+02 E-N=-1.003963063213D+03 KE= 2.312457649818D+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 0.002795487 0.088147686 0.001893907 2 1 -0.000088165 -0.000664701 -0.000068923 3 6 0.018368473 -0.029820281 -0.019812582 4 1 0.002233609 0.011305038 0.000027178 5 1 0.000723004 0.010575262 -0.002643688 6 6 -0.025575975 -0.035424280 -0.005988102 7 1 0.003210325 0.016601724 -0.002502486 8 1 0.001433664 0.011053420 0.000345102 9 6 -0.017128272 -0.078721612 -0.003598486 10 1 -0.000201384 0.000532995 -0.000015069 11 6 0.029388000 0.025914941 0.021598759 12 1 -0.000688898 -0.008069970 -0.000344735 13 1 -0.003056846 -0.012727959 0.002060340 14 6 -0.007540908 0.035967351 0.007561990 15 1 -0.001805495 -0.021378171 0.002358410 16 1 -0.002066620 -0.013291443 -0.000871615 ------------------------------------------------------------------- Cartesian Forces: Max 0.088147686 RMS 0.021802448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017140508 RMS 0.003699620 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 --- 0.02040 0.02050 0.02504 0.02916 0.03647 Eigenvalues --- 0.03824 0.03944 0.04138 0.04271 0.04492 Eigenvalues --- 0.04758 0.04797 0.04851 0.05262 0.05442 Eigenvalues --- 0.05590 0.05680 0.06230 0.06403 0.06653 Eigenvalues --- 0.06765 0.08305 0.08840 0.09465 0.09973 Eigenvalues --- 0.10201 0.24943 0.25548 0.26080 0.26361 Eigenvalues --- 0.27699 0.28749 0.29671 0.29820 0.31496 Eigenvalues --- 0.32025 0.32333 0.32609 0.36526 0.36526 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.52662654D-02 EMin= 2.04040181D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.719 Iteration 1 RMS(Cart)= 0.01279553 RMS(Int)= 0.00033330 Iteration 2 RMS(Cart)= 0.00019218 RMS(Int)= 0.00026438 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00026438 Iteration 1 RMS(Cart)= 0.00001158 RMS(Int)= 0.00004798 Iteration 2 RMS(Cart)= 0.00000929 RMS(Int)= 0.00005165 Iteration 3 RMS(Cart)= 0.00000745 RMS(Int)= 0.00005906 Iteration 4 RMS(Cart)= 0.00000598 RMS(Int)= 0.00006699 Iteration 5 RMS(Cart)= 0.00000479 RMS(Int)= 0.00007421 Iteration 6 RMS(Cart)= 0.00000385 RMS(Int)= 0.00008041 Iteration 7 RMS(Cart)= 0.00000308 RMS(Int)= 0.00008558 Iteration 8 RMS(Cart)= 0.00000247 RMS(Int)= 0.00008984 Iteration 9 RMS(Cart)= 0.00000198 RMS(Int)= 0.00009332 Iteration 10 RMS(Cart)= 0.00000159 RMS(Int)= 0.00009614 Iteration 11 RMS(Cart)= 0.00000128 RMS(Int)= 0.00009843 Iteration 12 RMS(Cart)= 0.00000102 RMS(Int)= 0.00010027 Iteration 13 RMS(Cart)= 0.00000082 RMS(Int)= 0.00010176 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03266 0.00007 0.00000 0.00014 0.00014 2.03280 R2 2.62397 -0.01714 0.00000 -0.03129 -0.03115 2.59282 R3 2.62399 -0.01088 0.00000 -0.01694 -0.01643 2.60756 R4 4.77557 0.01430 0.00000 0.12624 0.12573 4.90130 R5 4.90412 -0.00075 0.00000 0.04230 0.04213 4.94625 R6 4.82090 0.00225 0.00000 0.06035 0.06007 4.88096 R7 4.76107 0.00440 0.00000 0.07173 0.07132 4.83239 R8 4.66790 0.00733 0.00000 0.10962 0.10918 4.77707 R9 2.02622 -0.00300 0.00000 -0.00394 -0.00394 2.02228 R10 2.02952 -0.00002 0.00000 0.00114 0.00106 2.03058 R11 4.81439 0.00265 0.00000 0.06908 0.06875 4.88314 R12 4.17653 0.00097 0.00000 0.00000 0.00004 4.17657 R13 4.72729 0.00363 0.00000 0.02673 0.02639 4.75368 R14 4.65675 -0.00126 0.00000 0.00032 -0.00011 4.65664 R15 4.54356 0.00562 0.00000 0.04349 0.04317 4.58673 R16 4.83329 0.00344 0.00000 0.07583 0.07554 4.90883 R17 4.76399 -0.00244 0.00000 -0.00858 -0.00882 4.75517 R18 2.02954 -0.00175 0.00000 -0.00126 -0.00107 2.02847 R19 2.02621 -0.00159 0.00000 -0.00136 -0.00131 2.02490 R20 4.98309 -0.00010 0.00000 0.03404 0.03378 5.01688 R21 4.02312 0.00038 0.00000 0.00000 0.00003 4.02315 R22 4.36760 0.00098 0.00000 0.02929 0.02895 4.39655 R23 4.48383 0.00491 0.00000 0.04431 0.04422 4.52805 R24 5.00959 0.00290 0.00000 0.06659 0.06615 5.07574 R25 4.49451 0.00048 0.00000 0.02080 0.02037 4.51487 R26 4.55160 0.00294 0.00000 0.02918 0.02905 4.58066 R27 2.03266 -0.00002 0.00000 -0.00004 -0.00004 2.03263 R28 2.62397 -0.01628 0.00000 -0.02794 -0.02754 2.59643 R29 2.62399 -0.00953 0.00000 -0.01475 -0.01455 2.60944 R30 2.02622 -0.00214 0.00000 -0.00204 -0.00202 2.02420 R31 2.02952 -0.00011 0.00000 0.00232 0.00231 2.03183 R32 2.02954 -0.00237 0.00000 -0.00205 -0.00209 2.02744 R33 2.02621 -0.00236 0.00000 -0.00342 -0.00337 2.02284 A1 2.05681 0.00137 0.00000 -0.00058 -0.00078 2.05603 A2 2.05684 0.00143 0.00000 0.00223 0.00200 2.05884 A3 2.07801 -0.00083 0.00000 -0.00944 -0.00924 2.06877 A4 1.76384 0.00170 0.00000 0.00694 0.00686 1.77070 A5 1.34382 0.00178 0.00000 0.01084 0.01073 1.35455 A6 1.83805 0.00072 0.00000 0.00111 0.00102 1.83907 A7 1.40887 0.00177 0.00000 0.00943 0.00924 1.41811 A8 2.16954 -0.00280 0.00000 -0.00165 -0.00287 2.16667 A9 1.86324 -0.00503 0.00000 -0.02660 -0.02670 1.83654 A10 2.14416 -0.00543 0.00000 -0.03574 -0.03561 2.10854 A11 1.92304 -0.00765 0.00000 -0.04254 -0.04257 1.88047 A12 2.14582 -0.00688 0.00000 -0.04474 -0.04464 2.10119 A13 0.87434 -0.00363 0.00000 -0.01998 -0.01969 0.85465 A14 0.88929 -0.00389 0.00000 -0.02403 -0.02348 0.86581 A15 1.00113 -0.00673 0.00000 -0.02244 -0.02225 0.97888 A16 1.14014 -0.00628 0.00000 -0.02364 -0.02330 1.11683 A17 1.13970 -0.00570 0.00000 -0.02200 -0.02175 1.11795 A18 1.07797 -0.00532 0.00000 -0.01960 -0.01928 1.05869 A19 2.11918 -0.00124 0.00000 0.00344 0.00288 2.12206 A20 2.11398 0.00396 0.00000 0.00772 0.00726 2.12124 A21 2.00049 0.00240 0.00000 0.02275 0.02299 2.02348 A22 2.05003 -0.00273 0.00000 -0.01116 -0.01137 2.03866 A23 2.09273 -0.00106 0.00000 0.00924 0.00919 2.10192 A24 1.29027 0.00340 0.00000 0.02284 0.02271 1.31298 A25 1.30066 0.00162 0.00000 0.01769 0.01770 1.31836 A26 1.41472 -0.00223 0.00000 -0.00548 -0.00551 1.40921 A27 2.08802 -0.00189 0.00000 -0.00515 -0.00534 2.08268 A28 0.88030 -0.00497 0.00000 -0.01541 -0.01527 0.86502 A29 0.88619 -0.00225 0.00000 -0.00945 -0.00952 0.87667 A30 0.75660 -0.00144 0.00000 -0.00598 -0.00602 0.75058 A31 2.11396 0.00370 0.00000 0.01462 0.01377 2.12773 A32 2.11920 -0.00128 0.00000 -0.00155 -0.00252 2.11668 A33 2.01711 0.00343 0.00000 0.03099 0.03104 2.04815 A34 2.05002 -0.00242 0.00000 -0.01307 -0.01369 2.03633 A35 2.03790 -0.00055 0.00000 0.00622 0.00579 2.04370 A36 1.28389 0.00031 0.00000 0.01081 0.01063 1.29451 A37 2.14495 -0.00037 0.00000 0.00815 0.00815 2.15310 A38 1.30756 0.00147 0.00000 0.01332 0.01345 1.32100 A39 1.40471 0.00204 0.00000 0.01585 0.01586 1.42057 A40 0.88998 -0.00177 0.00000 -0.00678 -0.00686 0.88312 A41 0.88205 -0.00324 0.00000 -0.01187 -0.01187 0.87018 A42 0.80441 -0.00201 0.00000 -0.01120 -0.01125 0.79316 A43 0.87311 -0.00424 0.00000 -0.02378 -0.02332 0.84979 A44 0.85515 -0.00309 0.00000 -0.01732 -0.01705 0.83810 A45 2.14230 -0.00107 0.00000 -0.01047 -0.01028 2.13203 A46 0.98623 -0.00680 0.00000 -0.02145 -0.02132 0.96490 A47 1.10770 -0.00583 0.00000 -0.02041 -0.02013 1.08757 A48 1.82464 0.00173 0.00000 0.00515 0.00505 1.82968 A49 1.83888 -0.00672 0.00000 -0.03042 -0.03035 1.80853 A50 1.10893 -0.00578 0.00000 -0.02101 -0.02087 1.08806 A51 1.03506 -0.00505 0.00000 -0.01707 -0.01685 1.01822 A52 1.40106 0.00198 0.00000 0.01130 0.01111 1.41217 A53 2.04370 -0.00591 0.00000 -0.03259 -0.03247 2.01123 A54 1.87992 0.00089 0.00000 0.00237 0.00229 1.88222 A55 1.88565 -0.00606 0.00000 -0.03395 -0.03423 1.85142 A56 1.47200 0.00141 0.00000 0.00695 0.00682 1.47882 A57 2.14154 -0.00583 0.00000 -0.04037 -0.04040 2.10115 A58 2.05681 0.00187 0.00000 0.00025 0.00002 2.05683 A59 2.05684 0.00145 0.00000 0.00247 0.00237 2.05921 A60 2.16954 -0.00332 0.00000 -0.00272 -0.00384 2.16569 A61 0.88680 -0.00495 0.00000 -0.01516 -0.01507 0.87173 A62 0.86702 -0.00223 0.00000 -0.00782 -0.00792 0.85910 A63 2.18244 -0.00193 0.00000 0.00266 0.00250 2.18494 A64 0.76188 -0.00144 0.00000 -0.00563 -0.00571 0.75618 A65 1.97975 0.00310 0.00000 0.03143 0.03167 2.01142 A66 1.37398 0.00259 0.00000 0.01558 0.01538 1.38936 A67 1.35173 -0.00175 0.00000 -0.00241 -0.00253 1.34920 A68 1.39809 0.00086 0.00000 0.01134 0.01127 1.40936 A69 2.01650 -0.00098 0.00000 0.00039 0.00003 2.01654 A70 2.11918 -0.00203 0.00000 0.00183 0.00124 2.12042 A71 2.11398 0.00528 0.00000 0.01324 0.01259 2.12657 A72 2.05003 -0.00325 0.00000 -0.01507 -0.01538 2.03465 A73 0.90726 -0.00229 0.00000 -0.01040 -0.01037 0.89689 A74 0.90267 -0.00379 0.00000 -0.01528 -0.01522 0.88745 A75 2.13847 -0.00007 0.00000 0.01186 0.01195 2.15042 A76 0.78643 -0.00161 0.00000 -0.00844 -0.00846 0.77797 A77 1.95621 0.00001 0.00000 0.01150 0.01130 1.96751 A78 1.27939 0.00234 0.00000 0.02152 0.02158 1.30097 A79 2.11182 0.00183 0.00000 0.01668 0.01665 2.12847 A80 1.22511 0.00054 0.00000 0.01304 0.01308 1.23819 A81 1.37345 0.00299 0.00000 0.02286 0.02296 1.39641 A82 2.11396 0.00307 0.00000 0.01286 0.01210 2.12606 A83 2.11920 -0.00143 0.00000 -0.00176 -0.00254 2.11667 A84 2.05002 -0.00164 0.00000 -0.01111 -0.01180 2.03822 D1 0.00000 -0.00414 0.00000 -0.04261 -0.04288 -0.04288 D2 3.14159 0.00167 0.00000 0.01182 0.01201 -3.12958 D3 1.49378 0.00097 0.00000 0.00031 0.00033 1.49411 D4 3.14159 0.00234 0.00000 0.02025 0.02020 -3.12139 D5 0.00000 0.00815 0.00000 0.07469 0.07509 0.07509 D6 -1.64781 0.00745 0.00000 0.06318 0.06341 -1.58440 D7 -2.06118 -0.00210 0.00000 -0.02349 -0.02384 -2.08502 D8 1.08041 0.00371 0.00000 0.03095 0.03106 1.11147 D9 -0.56740 0.00300 0.00000 0.01944 0.01937 -0.54802 D10 -1.69519 -0.00416 0.00000 -0.03292 -0.03300 -1.72819 D11 1.44640 0.00165 0.00000 0.02152 0.02189 1.46830 D12 -0.20141 0.00095 0.00000 0.01001 0.01021 -0.19120 D13 3.14159 -0.00262 0.00000 -0.02364 -0.02404 3.11756 D14 0.00000 0.00549 0.00000 0.05346 0.05358 0.05358 D15 -1.64844 0.00132 0.00000 0.01376 0.01389 -1.63454 D16 0.00000 -0.00910 0.00000 -0.08650 -0.08721 -0.08721 D17 3.14159 -0.00099 0.00000 -0.00941 -0.00960 3.13199 D18 1.49316 -0.00517 0.00000 -0.04910 -0.04928 1.44387 D19 -1.13143 -0.00526 0.00000 -0.04529 -0.04542 -1.17685 D20 2.01016 0.00286 0.00000 0.03180 0.03219 2.04235 D21 0.36172 -0.00132 0.00000 -0.00789 -0.00749 0.35423 D22 -1.53167 -0.00314 0.00000 -0.03269 -0.03344 -1.56512 D23 1.60992 0.00497 0.00000 0.04441 0.04417 1.65409 D24 -0.03851 0.00079 0.00000 0.00472 0.00448 -0.03403 D25 -2.42462 -0.00170 0.00000 -0.00032 -0.00017 -2.42479 D26 2.44221 0.00052 0.00000 -0.00481 -0.00481 2.43740 D27 -3.06609 0.00013 0.00000 -0.00065 -0.00068 -3.06677 D28 -1.78160 -0.00303 0.00000 0.00529 0.00547 -1.77614 D29 3.08522 -0.00081 0.00000 0.00081 0.00083 3.08605 D30 -2.42308 -0.00120 0.00000 0.00496 0.00496 -2.41812 D31 3.04685 -0.00064 0.00000 0.00214 0.00208 3.04893 D32 1.63049 0.00158 0.00000 -0.00234 -0.00255 1.62794 D33 2.40538 0.00119 0.00000 0.00181 0.00158 2.40695 D34 -1.51294 0.00085 0.00000 0.00470 0.00471 -1.50822 D35 -2.52222 -0.00055 0.00000 0.00169 0.00175 -2.52047 D36 -2.00788 0.00138 0.00000 0.00729 0.00731 -2.00057 D37 2.58200 0.00199 0.00000 0.01929 0.01913 2.60113 D38 1.57272 0.00059 0.00000 0.01627 0.01616 1.58888 D39 2.08706 0.00253 0.00000 0.02187 0.02173 2.10879 D40 3.00387 0.00151 0.00000 0.00927 0.00947 3.01334 D41 1.99458 0.00011 0.00000 0.00625 0.00650 2.00109 D42 2.50892 0.00205 0.00000 0.01185 0.01207 2.52099 D43 -2.80973 0.00180 0.00000 0.00541 0.00570 -2.80403 D44 2.46417 0.00040 0.00000 0.00239 0.00273 2.46691 D45 2.97851 0.00234 0.00000 0.00799 0.00830 2.98681 D46 2.49496 0.00049 0.00000 -0.00147 -0.00153 2.49343 D47 1.47713 0.00001 0.00000 -0.00134 -0.00138 1.47575 D48 2.12146 -0.00047 0.00000 -0.00288 -0.00291 2.11855 D49 -1.58859 -0.00028 0.00000 -0.01635 -0.01636 -1.60496 D50 -2.60642 -0.00077 0.00000 -0.01622 -0.01622 -2.62264 D51 -1.96209 -0.00124 0.00000 -0.01776 -0.01775 -1.97984 D52 -2.15656 0.00051 0.00000 0.00095 0.00098 -2.15558 D53 3.10881 0.00002 0.00000 0.00109 0.00112 3.10993 D54 -2.53005 -0.00045 0.00000 -0.00046 -0.00041 -2.53046 D55 -2.61020 -0.00059 0.00000 0.00019 0.00012 -2.61008 D56 2.65516 -0.00108 0.00000 0.00032 0.00026 2.65542 D57 -2.98369 -0.00155 0.00000 -0.00123 -0.00127 -2.98496 D58 2.53481 0.00188 0.00000 0.00754 0.00765 2.54246 D59 2.98739 0.00263 0.00000 0.00726 0.00743 2.99482 D60 -1.97091 0.00101 0.00000 0.00449 0.00451 -1.96639 D61 2.13286 0.00186 0.00000 0.01442 0.01438 2.14723 D62 3.00946 0.00144 0.00000 0.00816 0.00834 3.01780 D63 -2.82114 0.00220 0.00000 0.00788 0.00811 -2.81303 D64 -1.49625 0.00057 0.00000 0.00511 0.00520 -1.49105 D65 2.60751 0.00142 0.00000 0.01505 0.01506 2.62257 D66 2.01291 0.00022 0.00000 0.00530 0.00546 2.01837 D67 2.46549 0.00098 0.00000 0.00502 0.00524 2.47073 D68 -2.49281 -0.00065 0.00000 0.00225 0.00232 -2.49048 D69 1.61096 0.00020 0.00000 0.01218 0.01219 1.62314 D70 -2.01710 0.00023 0.00000 0.00049 0.00084 -2.01626 D71 -0.95070 -0.00055 0.00000 0.00085 0.00061 -0.95009 D72 -2.51216 -0.00053 0.00000 -0.00175 -0.00185 -2.51402 D73 -2.98225 -0.00159 0.00000 0.00009 -0.00017 -2.98242 D74 2.09525 -0.00038 0.00000 -0.00116 -0.00124 2.09402 D75 -1.94876 -0.00149 0.00000 -0.02182 -0.02176 -1.97051 D76 -2.11655 0.00004 0.00000 -0.00487 -0.00490 -2.12145 D77 -2.58664 -0.00102 0.00000 -0.00303 -0.00322 -2.58985 D78 2.49087 0.00019 0.00000 -0.00428 -0.00428 2.48658 D79 -1.55315 -0.00092 0.00000 -0.02494 -0.02480 -1.57795 D80 3.10702 0.00042 0.00000 0.00169 0.00172 3.10875 D81 2.63694 -0.00064 0.00000 0.00353 0.00340 2.64034 D82 1.43126 0.00057 0.00000 0.00228 0.00234 1.43360 D83 -2.61275 -0.00053 0.00000 -0.01838 -0.01818 -2.63094 D84 1.88821 0.00164 0.00000 0.00808 0.00791 1.89612 D85 1.03094 0.00037 0.00000 -0.00232 -0.00189 1.02905 D86 -0.54821 0.00261 0.00000 0.01948 0.01923 -0.52898 D87 -2.13402 -0.00166 0.00000 -0.02026 -0.02069 -2.15471 D88 1.00757 0.00452 0.00000 0.04087 0.04107 1.04864 D89 -0.19309 0.00068 0.00000 0.01222 0.01217 -0.18092 D90 -1.77889 -0.00358 0.00000 -0.02752 -0.02776 -1.80665 D91 1.36270 0.00260 0.00000 0.03362 0.03400 1.39670 D92 1.58581 0.00011 0.00000 -0.00536 -0.00541 1.58040 D93 0.00000 -0.00416 0.00000 -0.04510 -0.04533 -0.04533 D94 3.14159 0.00202 0.00000 0.01604 0.01642 -3.12517 D95 -1.55579 0.00625 0.00000 0.05376 0.05390 -1.50189 D96 3.14159 0.00198 0.00000 0.01403 0.01397 -3.12763 D97 0.00000 0.00817 0.00000 0.07516 0.07573 0.07573 D98 0.35605 -0.00124 0.00000 -0.00864 -0.00847 0.34757 D99 -1.11557 -0.00461 0.00000 -0.04155 -0.04169 -1.15727 D100 2.02602 0.00307 0.00000 0.03223 0.03242 2.05844 D101 -0.04345 0.00058 0.00000 0.00278 0.00250 -0.04095 D102 -1.51507 -0.00279 0.00000 -0.03013 -0.03072 -1.54579 D103 1.62653 0.00489 0.00000 0.04365 0.04339 1.66992 D104 -1.66997 0.00061 0.00000 0.00544 0.00553 -1.66445 D105 3.14159 -0.00276 0.00000 -0.02747 -0.02769 3.11390 D106 0.00000 0.00492 0.00000 0.04631 0.04642 0.04642 D107 1.47162 -0.00554 0.00000 -0.05368 -0.05385 1.41777 D108 0.00000 -0.00890 0.00000 -0.08660 -0.08707 -0.08707 D109 3.14159 -0.00123 0.00000 -0.01281 -0.01296 3.12863 Item Value Threshold Converged? Maximum Force 0.017037 0.000450 NO RMS Force 0.003713 0.000300 NO Maximum Displacement 0.073148 0.001800 NO RMS Displacement 0.012842 0.001200 NO Predicted change in Energy=-1.372541D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.527300 3.249605 -0.913822 2 1 0 0.535410 3.240343 -1.989463 3 6 0 -0.679940 3.419732 -0.284392 4 1 0 -1.582596 3.578628 -0.836818 5 1 0 -0.755930 3.449364 0.787047 6 6 0 1.718004 3.018831 -0.255803 7 1 0 1.786785 3.035180 0.815285 8 1 0 2.634300 2.883791 -0.794642 9 6 0 0.067852 1.026562 0.340790 10 1 0 -0.020622 0.981380 1.411811 11 6 0 -1.075165 1.247723 -0.388867 12 1 0 -2.033019 1.331208 0.083290 13 1 0 -1.063100 1.289965 -1.463166 14 6 0 1.330155 0.926001 -0.209889 15 1 0 1.486851 0.938345 -1.271190 16 1 0 2.192664 0.764515 0.403170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075712 0.000000 3 C 1.372062 2.101553 0.000000 4 H 2.136784 2.434949 1.070145 0.000000 5 H 2.139985 3.069243 1.074539 1.826752 0.000000 6 C 1.379863 2.110255 2.431394 3.397781 2.719052 7 H 2.149905 3.078091 2.727986 3.791769 2.576383 8 H 2.141838 2.441324 3.395846 4.273966 3.783553 9 C 2.593658 3.248001 2.584048 3.259414 2.597640 10 H 3.294485 4.120771 3.042592 3.773830 2.649897 11 C 2.617442 3.020992 2.210145 2.427193 2.516328 12 H 3.351076 3.812863 2.515540 2.469894 2.571539 13 H 2.582894 2.576081 2.464189 2.429026 3.133818 14 C 2.557192 3.025671 3.203861 3.989184 3.422425 15 H 2.527919 2.592365 3.438901 4.072012 3.946090 16 H 3.268574 3.821114 3.971747 4.869229 4.006244 6 7 8 9 10 6 C 0.000000 7 H 1.073419 0.000000 8 H 1.071532 1.825668 0.000000 9 C 2.654818 2.685967 3.365287 0.000000 10 H 3.155149 2.800118 3.941601 1.075619 0.000000 11 C 3.310034 3.582701 4.074494 1.373973 2.103673 12 H 4.127133 4.246203 4.996513 2.138405 2.436614 13 H 3.490164 4.044621 4.081417 2.145388 3.073675 14 C 2.128960 2.389169 2.423979 1.380857 2.111297 15 H 2.326556 2.973223 2.308354 2.149376 3.077795 16 H 2.396140 2.343181 2.474091 2.141818 2.441931 11 12 13 14 15 11 C 0.000000 12 H 1.071161 0.000000 13 H 1.075197 1.825917 0.000000 14 C 2.433332 3.400160 2.725957 0.000000 15 H 2.727295 3.791892 2.581229 1.072877 0.000000 16 H 3.396987 4.275496 3.789368 1.070440 1.825340 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 0.622821 1.066846 -0.355780 2 1 0 0.705737 1.294622 -1.403825 3 6 0 -0.494860 1.505803 0.308043 4 1 0 -1.244986 2.090198 -0.182877 5 1 0 -0.634016 1.321335 1.357443 6 6 0 1.610203 0.292418 0.218120 7 1 0 1.602041 0.045087 1.262624 8 1 0 2.460949 -0.032549 -0.346511 9 6 0 -0.663139 -1.072433 0.349098 10 1 0 -0.839674 -1.320467 1.380733 11 6 0 -1.603953 -0.307581 -0.297176 12 1 0 -2.506463 -0.000083 0.190991 13 1 0 -1.499724 -0.034650 -1.331919 14 6 0 0.524259 -1.484966 -0.222453 15 1 0 0.752664 -1.292926 -1.252994 16 1 0 1.231484 -2.071087 0.327215 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5025408 4.1376570 2.5312691 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 232.8928186055 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) = -231.581029538 A.U. after 14 cycles Convg = 0.4682D-08 -V/T = 2.0011 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 0.003875436 0.070288255 -0.004399240 2 1 0.000553820 -0.000002800 -0.000201414 3 6 0.004988245 -0.024919601 -0.010058994 4 1 0.000518438 0.010234263 -0.000936798 5 1 0.001327313 0.009301711 -0.002753443 6 6 -0.013326452 -0.036280205 -0.001385363 7 1 0.001460151 0.015045005 -0.001977419 8 1 0.001926130 0.009687272 -0.000177404 9 6 -0.013168756 -0.063205057 0.001555358 10 1 0.000151187 -0.000043457 0.000113767 11 6 0.015665982 0.023909160 0.011667385 12 1 -0.001474848 -0.006694728 0.000463968 13 1 -0.001502817 -0.011553997 0.002935917 14 6 0.002489404 0.035042968 0.003612311 15 1 -0.002916439 -0.018756496 0.001403432 16 1 -0.000566795 -0.012052293 0.000137937 ------------------------------------------------------------------- Cartesian Forces: Max 0.070288255 RMS 0.017571507 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.011192413 RMS 0.002461367 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= -1.60D-02 DEPred=-1.37D-02 R= 1.17D+00 SS= 1.41D+00 RLast= 4.05D-01 DXNew= 5.0454D-01 1.2155D+00 Trust test= 1.17D+00 RLast= 4.05D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.597 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.02478547 RMS(Int)= 0.00256580 Iteration 2 RMS(Cart)= 0.00134761 RMS(Int)= 0.00154130 Iteration 3 RMS(Cart)= 0.00000150 RMS(Int)= 0.00154130 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00154130 Iteration 1 RMS(Cart)= 0.00006910 RMS(Int)= 0.00027950 Iteration 2 RMS(Cart)= 0.00005541 RMS(Int)= 0.00030087 Iteration 3 RMS(Cart)= 0.00004444 RMS(Int)= 0.00034409 Iteration 4 RMS(Cart)= 0.00003564 RMS(Int)= 0.00039023 Iteration 5 RMS(Cart)= 0.00002858 RMS(Int)= 0.00043229 Iteration 6 RMS(Cart)= 0.00002292 RMS(Int)= 0.00046839 Iteration 7 RMS(Cart)= 0.00001838 RMS(Int)= 0.00049853 Iteration 8 RMS(Cart)= 0.00001474 RMS(Int)= 0.00052333 Iteration 9 RMS(Cart)= 0.00001182 RMS(Int)= 0.00054357 Iteration 10 RMS(Cart)= 0.00000948 RMS(Int)= 0.00056000 Iteration 11 RMS(Cart)= 0.00000760 RMS(Int)= 0.00057330 Iteration 12 RMS(Cart)= 0.00000609 RMS(Int)= 0.00058403 Iteration 13 RMS(Cart)= 0.00000489 RMS(Int)= 0.00059268 Iteration 14 RMS(Cart)= 0.00000392 RMS(Int)= 0.00059964 Iteration 15 RMS(Cart)= 0.00000314 RMS(Int)= 0.00060524 Iteration 16 RMS(Cart)= 0.00000252 RMS(Int)= 0.00060974 Iteration 17 RMS(Cart)= 0.00000202 RMS(Int)= 0.00061336 Iteration 18 RMS(Cart)= 0.00000162 RMS(Int)= 0.00061626 Iteration 19 RMS(Cart)= 0.00000130 RMS(Int)= 0.00061859 Iteration 20 RMS(Cart)= 0.00000104 RMS(Int)= 0.00062046 Iteration 21 RMS(Cart)= 0.00000084 RMS(Int)= 0.00062197 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03280 0.00021 0.00028 0.00000 0.00028 2.03308 R2 2.59282 -0.00708 -0.06230 0.00000 -0.06107 2.53175 R3 2.60756 -0.00329 -0.03285 0.00000 -0.02943 2.57813 R4 4.90130 0.01119 0.25147 0.00000 0.24853 5.14983 R5 4.94625 0.00141 0.08427 0.00000 0.08326 5.02950 R6 4.88096 0.00234 0.12013 0.00000 0.11834 4.99930 R7 4.83239 0.00455 0.14265 0.00000 0.14027 4.97266 R8 4.77707 0.00638 0.21835 0.00000 0.21571 4.99278 R9 2.02228 -0.00068 -0.00789 0.00000 -0.00774 2.01454 R10 2.03058 -0.00080 0.00212 0.00000 0.00171 2.03229 R11 4.88314 0.00376 0.13750 0.00000 0.13539 5.01853 R12 4.17657 0.00019 0.00007 0.00000 0.00000 4.17657 R13 4.75368 0.00236 0.05278 0.00000 0.05054 4.80422 R14 4.65664 -0.00076 -0.00022 0.00000 -0.00279 4.65385 R15 4.58673 0.00438 0.08634 0.00000 0.08408 4.67081 R16 4.90883 0.00339 0.15107 0.00000 0.14925 5.05807 R17 4.75517 -0.00163 -0.01764 0.00000 -0.01900 4.73617 R18 2.02847 -0.00155 -0.00214 0.00000 -0.00092 2.02754 R19 2.02490 -0.00012 -0.00262 0.00000 -0.00232 2.02259 R20 5.01688 0.00137 0.06757 0.00000 0.06623 5.08311 R21 4.02315 -0.00130 0.00006 0.00000 0.00000 4.02315 R22 4.39655 0.00082 0.05791 0.00000 0.05595 4.45251 R23 4.52805 0.00325 0.08844 0.00000 0.08775 4.61580 R24 5.07574 0.00286 0.13230 0.00000 0.12970 5.20545 R25 4.51487 0.00000 0.04074 0.00000 0.03816 4.55303 R26 4.58066 0.00161 0.05810 0.00000 0.05737 4.63803 R27 2.03263 0.00010 -0.00008 0.00000 -0.00008 2.03255 R28 2.59643 -0.00734 -0.05508 0.00000 -0.05224 2.54419 R29 2.60944 -0.00276 -0.02909 0.00000 -0.02767 2.58178 R30 2.02420 -0.00033 -0.00405 0.00000 -0.00385 2.02035 R31 2.03183 -0.00112 0.00461 0.00000 0.00463 2.03646 R32 2.02744 -0.00183 -0.00419 0.00000 -0.00418 2.02327 R33 2.02284 -0.00013 -0.00674 0.00000 -0.00641 2.01642 A1 2.05603 0.00087 -0.00155 0.00000 -0.00277 2.05326 A2 2.05884 0.00072 0.00399 0.00000 0.00251 2.06135 A3 2.06877 -0.00012 -0.01847 0.00000 -0.01737 2.05140 A4 1.77070 0.00134 0.01372 0.00000 0.01321 1.78391 A5 1.35455 0.00173 0.02146 0.00000 0.02073 1.37529 A6 1.83907 0.00064 0.00204 0.00000 0.00154 1.84061 A7 1.41811 0.00143 0.01849 0.00000 0.01739 1.43550 A8 2.16667 -0.00187 -0.00574 0.00000 -0.01324 2.15342 A9 1.83654 -0.00313 -0.05340 0.00000 -0.05418 1.78236 A10 2.10854 -0.00396 -0.07122 0.00000 -0.07074 2.03781 A11 1.88047 -0.00515 -0.08515 0.00000 -0.08530 1.79517 A12 2.10119 -0.00522 -0.08928 0.00000 -0.08876 2.01243 A13 0.85465 -0.00245 -0.03938 0.00000 -0.03769 0.81696 A14 0.86581 -0.00248 -0.04697 0.00000 -0.04389 0.82192 A15 0.97888 -0.00329 -0.04451 0.00000 -0.04336 0.93552 A16 1.11683 -0.00361 -0.04661 0.00000 -0.04468 1.07215 A17 1.11795 -0.00322 -0.04350 0.00000 -0.04203 1.07591 A18 1.05869 -0.00332 -0.03857 0.00000 -0.03678 1.02191 A19 2.12206 -0.00081 0.00576 0.00000 0.00219 2.12425 A20 2.12124 0.00138 0.01453 0.00000 0.01168 2.13292 A21 2.02348 0.00195 0.04597 0.00000 0.04754 2.07101 A22 2.03866 -0.00078 -0.02274 0.00000 -0.02381 2.01485 A23 2.10192 0.00020 0.01838 0.00000 0.01806 2.11998 A24 1.31298 0.00242 0.04541 0.00000 0.04457 1.35755 A25 1.31836 0.00194 0.03540 0.00000 0.03537 1.35374 A26 1.40921 -0.00080 -0.01102 0.00000 -0.01108 1.39813 A27 2.08268 -0.00105 -0.01068 0.00000 -0.01166 2.07102 A28 0.86502 -0.00250 -0.03055 0.00000 -0.02967 0.83535 A29 0.87667 -0.00156 -0.01904 0.00000 -0.01941 0.85726 A30 0.75058 -0.00070 -0.01203 0.00000 -0.01214 0.73844 A31 2.12773 0.00093 0.02753 0.00000 0.02201 2.14973 A32 2.11668 -0.00091 -0.00505 0.00000 -0.01086 2.10582 A33 2.04815 0.00308 0.06208 0.00000 0.06244 2.11059 A34 2.03633 -0.00048 -0.02738 0.00000 -0.03071 2.00562 A35 2.04370 0.00048 0.01159 0.00000 0.00917 2.05287 A36 1.29451 0.00117 0.02125 0.00000 0.02032 1.31483 A37 2.15310 0.00072 0.01631 0.00000 0.01650 2.16960 A38 1.32100 0.00180 0.02689 0.00000 0.02774 1.34874 A39 1.42057 0.00149 0.03172 0.00000 0.03186 1.45243 A40 0.88312 -0.00104 -0.01372 0.00000 -0.01416 0.86895 A41 0.87018 -0.00125 -0.02374 0.00000 -0.02368 0.84650 A42 0.79316 -0.00083 -0.02251 0.00000 -0.02272 0.77044 A43 0.84979 -0.00258 -0.04664 0.00000 -0.04403 0.80576 A44 0.83810 -0.00190 -0.03410 0.00000 -0.03256 0.80554 A45 2.13203 -0.00032 -0.02055 0.00000 -0.01949 2.11254 A46 0.96490 -0.00314 -0.04265 0.00000 -0.04185 0.92306 A47 1.08757 -0.00316 -0.04026 0.00000 -0.03866 1.04891 A48 1.82968 0.00115 0.01009 0.00000 0.00948 1.83917 A49 1.80853 -0.00407 -0.06070 0.00000 -0.06032 1.74821 A50 1.08806 -0.00302 -0.04173 0.00000 -0.04081 1.04725 A51 1.01822 -0.00293 -0.03369 0.00000 -0.03243 0.98579 A52 1.41217 0.00162 0.02221 0.00000 0.02102 1.43319 A53 2.01123 -0.00409 -0.06494 0.00000 -0.06428 1.94695 A54 1.88222 0.00066 0.00458 0.00000 0.00411 1.88632 A55 1.85142 -0.00378 -0.06847 0.00000 -0.07022 1.78120 A56 1.47882 0.00113 0.01364 0.00000 0.01288 1.49169 A57 2.10115 -0.00421 -0.08079 0.00000 -0.08118 2.01996 A58 2.05683 0.00111 0.00004 0.00000 -0.00138 2.05545 A59 2.05921 0.00074 0.00474 0.00000 0.00404 2.06324 A60 2.16569 -0.00209 -0.00769 0.00000 -0.01459 2.15111 A61 0.87173 -0.00235 -0.03013 0.00000 -0.02952 0.84221 A62 0.85910 -0.00126 -0.01584 0.00000 -0.01639 0.84271 A63 2.18494 -0.00056 0.00500 0.00000 0.00414 2.18908 A64 0.75618 -0.00066 -0.01141 0.00000 -0.01180 0.74438 A65 2.01142 0.00273 0.06334 0.00000 0.06489 2.07631 A66 1.38936 0.00152 0.03075 0.00000 0.02954 1.41889 A67 1.34920 -0.00034 -0.00505 0.00000 -0.00560 1.34360 A68 1.40936 0.00100 0.02255 0.00000 0.02213 1.43149 A69 2.01654 -0.00030 0.00007 0.00000 -0.00194 2.01459 A70 2.12042 -0.00127 0.00249 0.00000 -0.00119 2.11924 A71 2.12657 0.00210 0.02519 0.00000 0.02105 2.14762 A72 2.03465 -0.00109 -0.03077 0.00000 -0.03237 2.00227 A73 0.89689 -0.00131 -0.02074 0.00000 -0.02058 0.87631 A74 0.88745 -0.00162 -0.03043 0.00000 -0.03000 0.85745 A75 2.15042 0.00111 0.02390 0.00000 0.02449 2.17491 A76 0.77797 -0.00061 -0.01693 0.00000 -0.01700 0.76097 A77 1.96751 0.00105 0.02260 0.00000 0.02152 1.98903 A78 1.30097 0.00252 0.04316 0.00000 0.04361 1.34458 A79 2.12847 0.00180 0.03330 0.00000 0.03322 2.16169 A80 1.23819 0.00151 0.02616 0.00000 0.02649 1.26468 A81 1.39641 0.00224 0.04591 0.00000 0.04649 1.44290 A82 2.12606 0.00059 0.02420 0.00000 0.01948 2.14554 A83 2.11667 -0.00091 -0.00507 0.00000 -0.00970 2.10697 A84 2.03822 -0.00011 -0.02360 0.00000 -0.02755 2.01068 D1 -0.04288 -0.00334 -0.08576 0.00000 -0.08730 -0.13019 D2 -3.12958 0.00150 0.02403 0.00000 0.02517 -3.10441 D3 1.49411 0.00051 0.00066 0.00000 0.00074 1.49485 D4 -3.12139 0.00185 0.04040 0.00000 0.03961 -3.08178 D5 0.07509 0.00669 0.15019 0.00000 0.15208 0.22718 D6 -1.58440 0.00569 0.12682 0.00000 0.12765 -1.45675 D7 -2.08502 -0.00237 -0.04767 0.00000 -0.04968 -2.13470 D8 1.11147 0.00248 0.06212 0.00000 0.06279 1.17426 D9 -0.54802 0.00148 0.03875 0.00000 0.03836 -0.50967 D10 -1.72819 -0.00342 -0.06600 0.00000 -0.06648 -1.79467 D11 1.46830 0.00143 0.04378 0.00000 0.04600 1.51429 D12 -0.19120 0.00043 0.02042 0.00000 0.02156 -0.16963 D13 3.11756 -0.00269 -0.04807 0.00000 -0.05030 3.06725 D14 0.05358 0.00460 0.10715 0.00000 0.10747 0.16104 D15 -1.63454 0.00111 0.02778 0.00000 0.02845 -1.60609 D16 -0.08721 -0.00789 -0.17442 0.00000 -0.17795 -0.26516 D17 3.13199 -0.00059 -0.01920 0.00000 -0.02018 3.11181 D18 1.44387 -0.00408 -0.09857 0.00000 -0.09920 1.34468 D19 -1.17685 -0.00428 -0.09084 0.00000 -0.09160 -1.26845 D20 2.04235 0.00301 0.06438 0.00000 0.06617 2.10852 D21 0.35423 -0.00047 -0.01499 0.00000 -0.01285 0.34138 D22 -1.56512 -0.00290 -0.06689 0.00000 -0.07112 -1.63624 D23 1.65409 0.00439 0.08833 0.00000 0.08665 1.74074 D24 -0.03403 0.00091 0.00897 0.00000 0.00763 -0.02640 D25 -2.42479 -0.00091 -0.00035 0.00000 0.00049 -2.42430 D26 2.43740 0.00016 -0.00962 0.00000 -0.00958 2.42782 D27 -3.06677 -0.00011 -0.00136 0.00000 -0.00150 -3.06827 D28 -1.77614 -0.00145 0.01094 0.00000 0.01190 -1.76424 D29 3.08605 -0.00037 0.00167 0.00000 0.00183 3.08788 D30 -2.41812 -0.00064 0.00993 0.00000 0.00991 -2.40821 D31 3.04893 -0.00017 0.00416 0.00000 0.00383 3.05277 D32 1.62794 0.00091 -0.00511 0.00000 -0.00624 1.62169 D33 2.40695 0.00064 0.00315 0.00000 0.00184 2.40879 D34 -1.50822 0.00048 0.00943 0.00000 0.00954 -1.49868 D35 -2.52047 -0.00033 0.00349 0.00000 0.00382 -2.51665 D36 -2.00057 0.00085 0.01463 0.00000 0.01469 -1.98588 D37 2.60113 0.00134 0.03826 0.00000 0.03762 2.63875 D38 1.58888 0.00053 0.03233 0.00000 0.03190 1.62078 D39 2.10879 0.00171 0.04346 0.00000 0.04277 2.15155 D40 3.01334 0.00082 0.01894 0.00000 0.02011 3.03345 D41 2.00109 0.00001 0.01300 0.00000 0.01440 2.01548 D42 2.52099 0.00119 0.02414 0.00000 0.02526 2.54625 D43 -2.80403 0.00082 0.01140 0.00000 0.01312 -2.79091 D44 2.46691 0.00001 0.00547 0.00000 0.00741 2.47431 D45 2.98681 0.00119 0.01660 0.00000 0.01827 3.00508 D46 2.49343 0.00027 -0.00305 0.00000 -0.00330 2.49013 D47 1.47575 -0.00022 -0.00277 0.00000 -0.00302 1.47273 D48 2.11855 -0.00058 -0.00583 0.00000 -0.00602 2.11253 D49 -1.60496 -0.00004 -0.03273 0.00000 -0.03283 -1.63779 D50 -2.62264 -0.00052 -0.03244 0.00000 -0.03255 -2.65519 D51 -1.97984 -0.00088 -0.03550 0.00000 -0.03555 -2.01539 D52 -2.15558 0.00073 0.00195 0.00000 0.00213 -2.15345 D53 3.10993 0.00024 0.00224 0.00000 0.00241 3.11233 D54 -2.53046 -0.00012 -0.00082 0.00000 -0.00059 -2.53106 D55 -2.61008 0.00036 0.00024 0.00000 -0.00012 -2.61020 D56 2.65542 -0.00012 0.00052 0.00000 0.00016 2.65558 D57 -2.98496 -0.00048 -0.00254 0.00000 -0.00284 -2.98780 D58 2.54246 0.00094 0.01530 0.00000 0.01589 2.55835 D59 2.99482 0.00122 0.01485 0.00000 0.01575 3.01057 D60 -1.96639 0.00060 0.00903 0.00000 0.00912 -1.95727 D61 2.14723 0.00119 0.02875 0.00000 0.02855 2.17579 D62 3.01780 0.00079 0.01667 0.00000 0.01771 3.03551 D63 -2.81303 0.00107 0.01622 0.00000 0.01758 -2.79545 D64 -1.49105 0.00045 0.01040 0.00000 0.01095 -1.48011 D65 2.62257 0.00104 0.03012 0.00000 0.03038 2.65295 D66 2.01837 -0.00009 0.01093 0.00000 0.01182 2.03019 D67 2.47073 0.00019 0.01047 0.00000 0.01168 2.48241 D68 -2.49048 -0.00044 0.00465 0.00000 0.00505 -2.48543 D69 1.62314 0.00016 0.02437 0.00000 0.02448 1.64763 D70 -2.01626 -0.00082 0.00168 0.00000 0.00354 -2.01272 D71 -0.95009 0.00064 0.00123 0.00000 0.00001 -0.95008 D72 -2.51402 -0.00021 -0.00370 0.00000 -0.00436 -2.51837 D73 -2.98242 -0.00048 -0.00034 0.00000 -0.00189 -2.98431 D74 2.09402 -0.00041 -0.00247 0.00000 -0.00297 2.09105 D75 -1.97051 -0.00102 -0.04351 0.00000 -0.04327 -2.01378 D76 -2.12145 0.00029 -0.00980 0.00000 -0.00995 -2.13140 D77 -2.58985 0.00002 -0.00644 0.00000 -0.00749 -2.59734 D78 2.48658 0.00009 -0.00857 0.00000 -0.00856 2.47802 D79 -1.57795 -0.00052 -0.04961 0.00000 -0.04886 -1.62681 D80 3.10875 0.00034 0.00344 0.00000 0.00359 3.11234 D81 2.64034 0.00008 0.00681 0.00000 0.00606 2.64640 D82 1.43360 0.00014 0.00467 0.00000 0.00498 1.43858 D83 -2.63094 -0.00046 -0.03636 0.00000 -0.03532 -2.66626 D84 1.89612 0.00220 0.01581 0.00000 0.01493 1.91105 D85 1.02905 -0.00110 -0.00377 0.00000 -0.00144 1.02761 D86 -0.52898 0.00111 0.03847 0.00000 0.03707 -0.49191 D87 -2.15471 -0.00194 -0.04139 0.00000 -0.04390 -2.19861 D88 1.04864 0.00338 0.08213 0.00000 0.08325 1.13188 D89 -0.18092 0.00017 0.02434 0.00000 0.02420 -0.15671 D90 -1.80665 -0.00287 -0.05551 0.00000 -0.05676 -1.86341 D91 1.39670 0.00244 0.06801 0.00000 0.07038 1.46709 D92 1.58040 -0.00029 -0.01081 0.00000 -0.01102 1.56938 D93 -0.04533 -0.00333 -0.09067 0.00000 -0.09199 -0.13732 D94 -3.12517 0.00198 0.03285 0.00000 0.03516 -3.09001 D95 -1.50189 0.00451 0.10779 0.00000 0.10812 -1.39377 D96 -3.12763 0.00147 0.02793 0.00000 0.02716 -3.10047 D97 0.07573 0.00678 0.15145 0.00000 0.15430 0.23003 D98 0.34757 -0.00050 -0.01695 0.00000 -0.01609 0.33148 D99 -1.15727 -0.00387 -0.08339 0.00000 -0.08419 -1.24145 D100 2.05844 0.00318 0.06483 0.00000 0.06563 2.12407 D101 -0.04095 0.00064 0.00500 0.00000 0.00338 -0.03757 D102 -1.54579 -0.00273 -0.06144 0.00000 -0.06472 -1.61051 D103 1.66992 0.00432 0.08678 0.00000 0.08510 1.75502 D104 -1.66445 0.00055 0.01105 0.00000 0.01153 -1.65292 D105 3.11390 -0.00283 -0.05539 0.00000 -0.05657 3.05733 D106 0.04642 0.00423 0.09283 0.00000 0.09325 0.13967 D107 1.41777 -0.00425 -0.10770 0.00000 -0.10829 1.30948 D108 -0.08707 -0.00762 -0.17414 0.00000 -0.17639 -0.26346 D109 3.12863 -0.00057 -0.02592 0.00000 -0.02657 3.10207 Item Value Threshold Converged? Maximum Force 0.011386 0.000450 NO RMS Force 0.002465 0.000300 NO Maximum Displacement 0.144373 0.001800 NO RMS Displacement 0.025596 0.001200 NO Predicted change in Energy=-1.909359D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.527456 3.323970 -0.922312 2 1 0 0.537851 3.316742 -1.998095 3 6 0 -0.661254 3.426161 -0.312851 4 1 0 -1.556763 3.615334 -0.859421 5 1 0 -0.754387 3.474161 0.757476 6 6 0 1.683371 3.016098 -0.266294 7 1 0 1.782959 3.062807 0.800983 8 1 0 2.605260 2.919071 -0.801329 9 6 0 0.063713 0.958572 0.349066 10 1 0 -0.025455 0.912695 1.419960 11 6 0 -1.042733 1.249710 -0.360590 12 1 0 -2.003772 1.307926 0.104213 13 1 0 -1.061009 1.272202 -1.437847 14 6 0 1.315427 0.920317 -0.197101 15 1 0 1.488887 0.885366 -1.253045 16 1 0 2.169398 0.720042 0.410526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075857 0.000000 3 C 1.339746 2.071201 0.000000 4 H 2.105426 2.402737 1.066050 0.000000 5 H 2.118341 3.047595 1.075443 1.810550 0.000000 6 C 1.364289 2.098032 2.380670 3.348038 2.683393 7 H 2.148078 3.074022 2.710504 3.770408 2.570843 8 H 2.120342 2.421687 3.341537 4.220260 3.745028 9 C 2.725173 3.360795 2.655694 3.338378 2.676617 10 H 3.406787 4.216617 3.118395 3.852887 2.744328 11 C 2.661499 3.074458 2.210145 2.471687 2.506272 12 H 3.394893 3.861980 2.542285 2.540184 2.584625 13 H 2.645515 2.655255 2.462714 2.463862 3.124434 14 C 2.631420 3.096943 3.193731 3.993903 3.423079 15 H 2.642068 2.714988 3.458715 4.108972 3.971944 16 H 3.354529 3.899519 3.982328 4.886691 4.031633 6 7 8 9 10 6 C 0.000000 7 H 1.072930 0.000000 8 H 1.070306 1.806722 0.000000 9 C 2.689866 2.754604 3.409755 0.000000 10 H 3.191840 2.876886 3.985013 1.075579 0.000000 11 C 3.249717 3.552619 4.035947 1.346327 2.078170 12 H 4.080460 4.231362 4.965780 2.111041 2.408555 13 H 3.456202 4.038166 4.069258 2.134578 3.060830 14 C 2.128959 2.409361 2.454338 1.366218 2.100693 15 H 2.356166 3.007783 2.363533 2.145516 3.072285 16 H 2.442576 2.406312 2.548390 2.120043 2.423520 11 12 13 14 15 11 C 0.000000 12 H 1.069125 0.000000 13 H 1.077647 1.807768 0.000000 14 C 2.386660 3.355311 2.703835 0.000000 15 H 2.708933 3.770858 2.585685 1.070666 0.000000 16 H 3.345586 4.225492 3.762564 1.067045 1.804963 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 -1.255210 -0.385791 -0.327302 2 1 0 -1.489521 -0.498143 -1.371306 3 6 0 -0.683957 -1.424561 0.296833 4 1 0 -0.571756 -2.371700 -0.179403 5 1 0 -0.449649 -1.404452 1.346249 6 6 0 -1.355526 0.858251 0.223680 7 1 0 -1.206108 1.051348 1.268461 8 1 0 -1.796785 1.664219 -0.325193 9 6 0 1.285420 0.356922 0.320884 10 1 0 1.599708 0.420779 1.347536 11 6 0 1.366610 -0.841834 -0.286559 12 1 0 1.843540 -1.674460 0.184928 13 1 0 1.118836 -0.992766 -1.324417 14 6 0 0.644567 1.432192 -0.226523 15 1 0 0.366500 1.480192 -1.259335 16 1 0 0.573806 2.353914 0.306400 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6282509 4.0044764 2.4986111 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 233.0842875322 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) = -231.600038998 A.U. after 14 cycles Convg = 0.3679D-08 -V/T = 2.0002 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 0.010606656 0.038637107 -0.020783255 2 1 0.001975577 0.001725729 -0.000574467 3 6 -0.026747876 -0.013585124 0.011219424 4 1 -0.003257278 0.007937809 -0.002863150 5 1 0.002364559 0.006394740 -0.002674764 6 6 0.012978966 -0.037515435 0.008291028 7 1 -0.002001338 0.011926970 -0.001016057 8 1 0.003208448 0.006681981 -0.001123632 9 6 -0.004634755 -0.036648209 0.015176415 10 1 0.000829438 -0.001623193 0.000450938 11 6 -0.015456482 0.020081718 -0.009431595 12 1 -0.003264788 -0.003790043 0.002072055 13 1 0.001677875 -0.008865965 0.004397868 14 6 0.023896643 0.031684865 -0.004484979 15 1 -0.004939091 -0.013769926 -0.000883081 16 1 0.002763447 -0.009273025 0.002227250 ------------------------------------------------------------------- Cartesian Forces: Max 0.038637107 RMS 0.014010424 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.016254887 RMS 0.002816759 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 --- 0.01563 0.01942 0.01958 0.02764 0.02984 Eigenvalues --- 0.03551 0.03914 0.03960 0.04074 0.04210 Eigenvalues --- 0.04667 0.04801 0.05062 0.05138 0.05327 Eigenvalues --- 0.05811 0.06071 0.06120 0.06429 0.06481 Eigenvalues --- 0.07031 0.07830 0.09114 0.09576 0.09927 Eigenvalues --- 0.10630 0.25530 0.25958 0.26308 0.26578 Eigenvalues --- 0.27773 0.28442 0.29566 0.29726 0.32061 Eigenvalues --- 0.32377 0.32625 0.36519 0.36526 0.39037 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-1.41498448D-02 EMin= 1.56272167D-02 Quartic linear search produced a step of 0.58625. Iteration 1 RMS(Cart)= 0.02404623 RMS(Int)= 0.00266019 Iteration 2 RMS(Cart)= 0.00134438 RMS(Int)= 0.00138861 Iteration 3 RMS(Cart)= 0.00000159 RMS(Int)= 0.00138861 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00138861 Iteration 1 RMS(Cart)= 0.00001525 RMS(Int)= 0.00006235 Iteration 2 RMS(Cart)= 0.00001218 RMS(Int)= 0.00006718 Iteration 3 RMS(Cart)= 0.00000972 RMS(Int)= 0.00007688 Iteration 4 RMS(Cart)= 0.00000777 RMS(Int)= 0.00008717 Iteration 5 RMS(Cart)= 0.00000620 RMS(Int)= 0.00009650 Iteration 6 RMS(Cart)= 0.00000495 RMS(Int)= 0.00010447 Iteration 7 RMS(Cart)= 0.00000396 RMS(Int)= 0.00011110 Iteration 8 RMS(Cart)= 0.00000316 RMS(Int)= 0.00011652 Iteration 9 RMS(Cart)= 0.00000252 RMS(Int)= 0.00012093 Iteration 10 RMS(Cart)= 0.00000201 RMS(Int)= 0.00012449 Iteration 11 RMS(Cart)= 0.00000161 RMS(Int)= 0.00012737 Iteration 12 RMS(Cart)= 0.00000129 RMS(Int)= 0.00012967 Iteration 13 RMS(Cart)= 0.00000103 RMS(Int)= 0.00013152 Iteration 14 RMS(Cart)= 0.00000082 RMS(Int)= 0.00013301 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03308 0.00058 0.00016 0.00193 0.00209 2.03516 R2 2.53175 0.01625 -0.03580 0.07103 0.03592 2.56768 R3 2.57813 0.01228 -0.01725 0.04993 0.03456 2.61269 R4 5.14983 0.00653 0.14570 0.10156 0.24739 5.39722 R5 5.02950 0.00670 0.04881 0.07087 0.11918 5.14868 R6 4.99930 0.00379 0.06938 0.06908 0.13960 5.13889 R7 4.97266 0.00546 0.08223 0.07408 0.15510 5.12777 R8 4.99278 0.00542 0.12646 0.10053 0.22750 5.22028 R9 2.01454 0.00441 -0.00454 0.01460 0.01024 2.02478 R10 2.03229 -0.00216 0.00100 -0.00729 -0.00703 2.02526 R11 5.01853 0.00695 0.07937 0.07798 0.15618 5.17472 R12 4.17657 -0.00228 0.00000 0.00000 0.00001 4.17658 R13 4.80422 -0.00061 0.02963 0.01483 0.04304 4.84726 R14 4.65385 0.00007 -0.00163 0.01421 0.01164 4.66550 R15 4.67081 0.00170 0.04929 0.03725 0.08527 4.75608 R16 5.05807 0.00443 0.08750 0.08000 0.16794 5.22601 R17 4.73617 -0.00040 -0.01114 0.00913 -0.00253 4.73363 R18 2.02754 -0.00133 -0.00054 -0.00283 -0.00303 2.02452 R19 2.02259 0.00307 -0.00136 0.00795 0.00689 2.02947 R20 5.08311 0.00462 0.03883 0.06079 0.09828 5.18139 R21 4.02315 -0.00514 0.00000 0.00000 -0.00002 4.02313 R22 4.45251 0.00035 0.03280 0.04667 0.07857 4.53108 R23 4.61580 -0.00013 0.05144 0.04055 0.09183 4.70763 R24 5.20545 0.00372 0.07604 0.07394 0.15050 5.35594 R25 4.55303 -0.00091 0.02237 0.03325 0.05515 4.60818 R26 4.63803 -0.00121 0.03363 0.02951 0.06283 4.70086 R27 2.03255 0.00045 -0.00004 0.00151 0.00147 2.03401 R28 2.54419 0.01250 -0.03063 0.05558 0.02691 2.57110 R29 2.58178 0.01156 -0.01622 0.04827 0.03208 2.61385 R30 2.02035 0.00377 -0.00226 0.01018 0.00812 2.02847 R31 2.03646 -0.00305 0.00271 -0.01072 -0.00863 2.02783 R32 2.02327 -0.00052 -0.00245 0.00137 -0.00139 2.02187 R33 2.01642 0.00459 -0.00376 0.01437 0.01090 2.02732 A1 2.05326 -0.00025 -0.00163 0.00003 -0.00256 2.05070 A2 2.06135 -0.00069 0.00147 -0.01114 -0.01074 2.05061 A3 2.05140 0.00126 -0.01019 0.00209 -0.00786 2.04353 A4 1.78391 0.00077 0.00774 0.00995 0.01705 1.80096 A5 1.37529 0.00177 0.01216 0.01770 0.02905 1.40433 A6 1.84061 0.00061 0.00090 0.00241 0.00274 1.84334 A7 1.43550 0.00089 0.01019 0.00741 0.01690 1.45240 A8 2.15342 0.00057 -0.00776 0.00505 -0.01014 2.14328 A9 1.78236 0.00091 -0.03176 -0.00966 -0.04198 1.74038 A10 2.03781 -0.00097 -0.04147 -0.02621 -0.06726 1.97055 A11 1.79517 0.00033 -0.05000 -0.01324 -0.06336 1.73181 A12 2.01243 -0.00158 -0.05203 -0.02588 -0.07765 1.93478 A13 0.81696 -0.00011 -0.02210 -0.01149 -0.03276 0.78420 A14 0.82192 0.00010 -0.02573 -0.01346 -0.03753 0.78439 A15 0.93552 0.00381 -0.02542 0.00780 -0.01772 0.91780 A16 1.07215 0.00187 -0.02619 -0.00469 -0.03031 1.04184 A17 1.07591 0.00183 -0.02464 -0.00287 -0.02738 1.04854 A18 1.02191 0.00072 -0.02156 -0.00951 -0.03069 0.99122 A19 2.12425 0.00062 0.00129 0.00311 0.00080 2.12505 A20 2.13292 -0.00425 0.00685 -0.01766 -0.01384 2.11908 A21 2.07101 0.00073 0.02787 0.01555 0.04399 2.11500 A22 2.01485 0.00329 -0.01396 0.00837 -0.00702 2.00783 A23 2.11998 0.00304 0.01059 0.02008 0.02986 2.14984 A24 1.35755 0.00041 0.02613 0.01595 0.04143 1.39898 A25 1.35374 0.00272 0.02074 0.02258 0.04357 1.39731 A26 1.39813 0.00222 -0.00650 0.00940 0.00320 1.40133 A27 2.07102 0.00117 -0.00684 0.00425 -0.00301 2.06801 A28 0.83535 0.00275 -0.01739 0.00523 -0.01212 0.82323 A29 0.85726 0.00006 -0.01138 -0.00631 -0.01862 0.83864 A30 0.73844 0.00104 -0.00712 0.00055 -0.00693 0.73151 A31 2.14973 -0.00457 0.01290 -0.02800 -0.02123 2.12851 A32 2.10582 0.00012 -0.00637 0.00232 -0.00979 2.09603 A33 2.11059 0.00231 0.03660 0.01998 0.05649 2.16708 A34 2.00562 0.00340 -0.01800 0.01320 -0.00873 1.99689 A35 2.05287 0.00320 0.00538 0.01903 0.02365 2.07652 A36 1.31483 0.00308 0.01191 0.02704 0.03922 1.35405 A37 2.16960 0.00302 0.00967 0.01702 0.02653 2.19613 A38 1.34874 0.00240 0.01626 0.02295 0.04016 1.38890 A39 1.45243 0.00033 0.01868 0.01114 0.03020 1.48263 A40 0.86895 0.00062 -0.00830 -0.00666 -0.01591 0.85305 A41 0.84650 0.00283 -0.01388 0.00346 -0.01095 0.83555 A42 0.77044 0.00158 -0.01332 -0.00215 -0.01609 0.75434 A43 0.80576 0.00083 -0.02581 -0.00699 -0.03136 0.77440 A44 0.80554 0.00023 -0.01909 -0.01169 -0.03026 0.77528 A45 2.11254 0.00116 -0.01143 0.00067 -0.01043 2.10211 A46 0.92306 0.00457 -0.02453 0.01127 -0.01365 0.90940 A47 1.04891 0.00235 -0.02267 -0.00224 -0.02467 1.02424 A48 1.83917 0.00002 0.00556 0.00497 0.01004 1.84921 A49 1.74821 0.00166 -0.03537 -0.00403 -0.03942 1.70879 A50 1.04725 0.00281 -0.02392 0.00354 -0.02060 1.02665 A51 0.98579 0.00149 -0.01901 -0.00385 -0.02289 0.96289 A52 1.43319 0.00094 0.01233 0.01299 0.02431 1.45750 A53 1.94695 -0.00014 -0.03769 -0.01436 -0.05182 1.89513 A54 1.88632 0.00037 0.00241 0.00165 0.00362 1.88995 A55 1.78120 0.00127 -0.04117 -0.01008 -0.05245 1.72875 A56 1.49169 0.00077 0.00755 0.00644 0.01359 1.50529 A57 2.01996 -0.00075 -0.04759 -0.02683 -0.07467 1.94529 A58 2.05545 -0.00062 -0.00081 -0.00234 -0.00428 2.05117 A59 2.06324 -0.00077 0.00237 -0.01024 -0.00845 2.05480 A60 2.15111 0.00110 -0.00855 0.00720 -0.00803 2.14307 A61 0.84221 0.00346 -0.01730 0.00753 -0.00977 0.83244 A62 0.84271 0.00118 -0.00961 0.00053 -0.01006 0.83265 A63 2.18908 0.00273 0.00243 0.01317 0.01451 2.20359 A64 0.74438 0.00114 -0.00692 -0.00028 -0.00780 0.73657 A65 2.07631 0.00180 0.03804 0.02185 0.06042 2.13673 A66 1.41889 -0.00073 0.01732 0.00583 0.02222 1.44111 A67 1.34360 0.00275 -0.00329 0.01458 0.01157 1.35517 A68 1.43149 0.00133 0.01297 0.00983 0.02262 1.45411 A69 2.01459 0.00179 -0.00114 0.00879 0.00692 2.02152 A70 2.11924 0.00075 -0.00070 0.00475 0.00050 2.11974 A71 2.14762 -0.00470 0.01234 -0.02410 -0.01620 2.13142 A72 2.00227 0.00346 -0.01898 0.01223 -0.00841 1.99386 A73 0.87631 0.00062 -0.01207 -0.00841 -0.02112 0.85519 A74 0.85745 0.00265 -0.01759 0.00188 -0.01610 0.84135 A75 2.17491 0.00339 0.01436 0.02050 0.03478 2.20969 A76 0.76097 0.00140 -0.00997 -0.00106 -0.01162 0.74935 A77 1.98903 0.00344 0.01261 0.02474 0.03705 2.02608 A78 1.34458 0.00284 0.02557 0.02884 0.05496 1.39954 A79 2.16169 0.00172 0.01948 0.01338 0.03248 2.19417 A80 1.26468 0.00345 0.01553 0.03097 0.04739 1.31207 A81 1.44290 0.00062 0.02725 0.01539 0.04332 1.48622 A82 2.14554 -0.00444 0.01142 -0.02478 -0.01907 2.12647 A83 2.10697 0.00040 -0.00569 0.00271 -0.00775 2.09922 A84 2.01068 0.00300 -0.01615 0.00940 -0.01139 1.99929 D1 -0.13019 -0.00148 -0.05118 -0.02918 -0.08094 -0.21112 D2 -3.10441 0.00072 0.01476 0.01602 0.03077 -3.07364 D3 1.49485 -0.00011 0.00043 0.00362 0.00484 1.49969 D4 -3.08178 0.00092 0.02322 0.00967 0.03168 -3.05010 D5 0.22718 0.00312 0.08916 0.05488 0.14339 0.37057 D6 -1.45675 0.00229 0.07484 0.04248 0.11747 -1.33928 D7 -2.13470 -0.00272 -0.02913 -0.02561 -0.05547 -2.19017 D8 1.17426 -0.00052 0.03681 0.01959 0.05624 1.23050 D9 -0.50967 -0.00135 0.02249 0.00719 0.03031 -0.47935 D10 -1.79467 -0.00189 -0.03897 -0.02349 -0.06267 -1.85734 D11 1.51429 0.00030 0.02697 0.02171 0.04904 1.56333 D12 -0.16963 -0.00053 0.01264 0.00932 0.02311 -0.14653 D13 3.06725 -0.00252 -0.02949 -0.03225 -0.06190 3.00536 D14 0.16104 0.00255 0.06300 0.03168 0.09375 0.25479 D15 -1.60609 0.00035 0.01668 0.00024 0.01635 -1.58974 D16 -0.26516 -0.00487 -0.10432 -0.07012 -0.17368 -0.43884 D17 3.11181 0.00020 -0.01183 -0.00620 -0.01804 3.09377 D18 1.34468 -0.00201 -0.05815 -0.03764 -0.09543 1.24924 D19 -1.26845 -0.00167 -0.05370 -0.03398 -0.08627 -1.35472 D20 2.10852 0.00340 0.03879 0.02994 0.06938 2.17790 D21 0.34138 0.00119 -0.00753 -0.00149 -0.00802 0.33337 D22 -1.63624 -0.00151 -0.04169 -0.02973 -0.07244 -1.70867 D23 1.74074 0.00356 0.05080 0.03419 0.08321 1.82394 D24 -0.02640 0.00135 0.00447 0.00276 0.00581 -0.02059 D25 -2.42430 0.00089 0.00029 0.00209 0.00278 -2.42151 D26 2.42782 -0.00063 -0.00562 -0.00728 -0.01283 2.41499 D27 -3.06827 -0.00072 -0.00088 -0.01504 -0.01604 -3.08431 D28 -1.76424 0.00228 0.00698 0.01762 0.02499 -1.73925 D29 3.08788 0.00076 0.00107 0.00825 0.00938 3.09725 D30 -2.40821 0.00067 0.00581 0.00050 0.00616 -2.40205 D31 3.05277 0.00111 0.00225 0.01190 0.01386 3.06663 D32 1.62169 -0.00041 -0.00366 0.00253 -0.00175 1.61994 D33 2.40879 -0.00050 0.00108 -0.00523 -0.00496 2.40383 D34 -1.49868 -0.00039 0.00559 -0.00175 0.00390 -1.49478 D35 -2.51665 0.00029 0.00224 0.00265 0.00515 -2.51150 D36 -1.98588 -0.00009 0.00861 -0.00335 0.00530 -1.98058 D37 2.63875 -0.00008 0.02205 0.01180 0.03389 2.67264 D38 1.62078 0.00059 0.01870 0.01621 0.03514 1.65592 D39 2.15155 0.00022 0.02507 0.01021 0.03529 2.18684 D40 3.03345 -0.00092 0.01179 0.00164 0.01450 3.04795 D41 2.01548 -0.00025 0.00844 0.00604 0.01575 2.03123 D42 2.54625 -0.00063 0.01481 0.00005 0.01590 2.56215 D43 -2.79091 -0.00168 0.00769 -0.00261 0.00651 -2.78440 D44 2.47431 -0.00101 0.00434 0.00180 0.00776 2.48207 D45 3.00508 -0.00138 0.01071 -0.00420 0.00790 3.01299 D46 2.49013 -0.00023 -0.00193 -0.00749 -0.00959 2.48054 D47 1.47273 -0.00070 -0.00177 -0.00940 -0.01133 1.46140 D48 2.11253 -0.00096 -0.00353 -0.01268 -0.01631 2.09622 D49 -1.63779 0.00018 -0.01925 -0.01097 -0.03047 -1.66826 D50 -2.65519 -0.00028 -0.01908 -0.01288 -0.03221 -2.68741 D51 -2.01539 -0.00054 -0.02084 -0.01616 -0.03719 -2.05258 D52 -2.15345 0.00116 0.00125 0.00510 0.00614 -2.14731 D53 3.11233 0.00070 0.00141 0.00319 0.00440 3.11673 D54 -2.53106 0.00044 -0.00035 -0.00009 -0.00058 -2.53163 D55 -2.61020 0.00251 -0.00007 0.01145 0.01075 -2.59945 D56 2.65558 0.00205 0.00009 0.00954 0.00901 2.66459 D57 -2.98780 0.00179 -0.00167 0.00626 0.00404 -2.98377 D58 2.55835 -0.00110 0.00931 -0.00514 0.00487 2.56321 D59 3.01057 -0.00202 0.00924 -0.00882 0.00126 3.01183 D60 -1.95727 -0.00006 0.00535 -0.00516 0.00032 -1.95695 D61 2.17579 0.00004 0.01674 0.00603 0.02305 2.19884 D62 3.03551 -0.00081 0.01038 0.00132 0.01277 3.04828 D63 -2.79545 -0.00173 0.01031 -0.00235 0.00916 -2.78629 D64 -1.48011 0.00023 0.00642 0.00130 0.00822 -1.47188 D65 2.65295 0.00033 0.01781 0.01249 0.03096 2.68391 D66 2.03019 -0.00102 0.00693 -0.00039 0.00726 2.03744 D67 2.48241 -0.00195 0.00685 -0.00407 0.00365 2.48606 D68 -2.48543 0.00002 0.00296 -0.00041 0.00272 -2.48271 D69 1.64763 0.00012 0.01435 0.01078 0.02545 1.67307 D70 -2.01272 -0.00284 0.00207 -0.01282 -0.00861 -2.02134 D71 -0.95008 0.00323 0.00000 0.01019 0.00900 -0.94109 D72 -2.51837 0.00022 -0.00255 -0.00280 -0.00615 -2.52452 D73 -2.98431 0.00186 -0.00111 0.00673 0.00401 -2.98030 D74 2.09105 -0.00067 -0.00174 -0.01077 -0.01299 2.07806 D75 -2.01378 -0.00052 -0.02537 -0.01818 -0.04361 -2.05739 D76 -2.13140 0.00062 -0.00583 -0.00126 -0.00747 -2.13887 D77 -2.59734 0.00226 -0.00439 0.00827 0.00269 -2.59465 D78 2.47802 -0.00028 -0.00502 -0.00923 -0.01431 2.46372 D79 -1.62681 -0.00013 -0.02865 -0.01664 -0.04492 -1.67173 D80 3.11234 0.00002 0.00211 -0.00015 0.00185 3.11419 D81 2.64640 0.00166 0.00355 0.00938 0.01200 2.65841 D82 1.43858 -0.00088 0.00292 -0.00812 -0.00499 1.43359 D83 -2.66626 -0.00072 -0.02071 -0.01554 -0.03561 -2.70186 D84 1.91105 0.00344 0.00875 0.01888 0.02681 1.93786 D85 1.02761 -0.00431 -0.00084 -0.02310 -0.02196 1.00565 D86 -0.49191 -0.00180 0.02173 0.00603 0.02752 -0.46439 D87 -2.19861 -0.00256 -0.02574 -0.01994 -0.04709 -2.24570 D88 1.13188 0.00032 0.04880 0.02611 0.07421 1.20609 D89 -0.15671 -0.00093 0.01419 0.00920 0.02350 -0.13322 D90 -1.86341 -0.00169 -0.03328 -0.01677 -0.05111 -1.91452 D91 1.46709 0.00119 0.04126 0.02928 0.07019 1.53727 D92 1.56938 -0.00077 -0.00646 -0.00030 -0.00597 1.56341 D93 -0.13732 -0.00152 -0.05393 -0.02627 -0.08058 -0.21790 D94 -3.09001 0.00135 0.02061 0.01978 0.04072 -3.04929 D95 -1.39377 0.00119 0.06339 0.03632 0.09996 -1.29381 D96 -3.10047 0.00043 0.01592 0.01035 0.02535 -3.07512 D97 0.23003 0.00331 0.09046 0.05640 0.14665 0.37668 D98 0.33148 0.00088 -0.00943 -0.00353 -0.01294 0.31854 D99 -1.24145 -0.00197 -0.04936 -0.03792 -0.08641 -1.32787 D100 2.12407 0.00340 0.03848 0.03079 0.06920 2.19327 D101 -0.03757 0.00082 0.00198 0.00099 0.00130 -0.03627 D102 -1.61051 -0.00203 -0.03794 -0.03341 -0.07217 -1.68267 D103 1.75502 0.00334 0.04989 0.03531 0.08345 1.83847 D104 -1.65292 0.00008 0.00676 -0.00247 0.00385 -1.64907 D105 3.05733 -0.00277 -0.03316 -0.03687 -0.06962 2.98771 D106 0.13967 0.00260 0.05467 0.03185 0.08600 0.22566 D107 1.30948 -0.00187 -0.06349 -0.03848 -0.10188 1.20759 D108 -0.26346 -0.00472 -0.10341 -0.07288 -0.17535 -0.43881 D109 3.10207 0.00065 -0.01557 -0.00416 -0.01974 3.08233 Item Value Threshold Converged? Maximum Force 0.015693 0.000450 NO RMS Force 0.002702 0.000300 NO Maximum Displacement 0.143147 0.001800 NO RMS Displacement 0.024765 0.001200 NO Predicted change in Energy=-1.109898D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.534861 3.394268 -0.935830 2 1 0 0.555503 3.392492 -2.012592 3 6 0 -0.681499 3.436749 -0.331777 4 1 0 -1.575580 3.658027 -0.879225 5 1 0 -0.773970 3.503126 0.733882 6 6 0 1.686334 3.008727 -0.274780 7 1 0 1.787702 3.100134 0.787819 8 1 0 2.617767 2.948663 -0.806001 9 6 0 0.061316 0.893459 0.359905 10 1 0 -0.022773 0.841900 1.431730 11 6 0 -1.046744 1.257008 -0.340933 12 1 0 -2.014964 1.292852 0.121125 13 1 0 -1.070467 1.251938 -1.413740 14 6 0 1.332147 0.911329 -0.185886 15 1 0 1.495188 0.821977 -1.239538 16 1 0 2.184127 0.668526 0.419180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076962 0.000000 3 C 1.358755 2.087407 0.000000 4 H 2.127613 2.428280 1.071468 0.000000 5 H 2.124341 3.053336 1.071721 1.807951 0.000000 6 C 1.382576 2.108565 2.406882 3.380389 2.704611 7 H 2.151067 3.073449 2.731988 3.794990 2.593738 8 H 2.133990 2.430181 3.368719 4.253554 3.765972 9 C 2.856085 3.481111 2.738342 3.443502 2.765487 10 H 3.525745 4.324729 3.205794 3.960087 2.851914 11 C 2.724566 3.149910 2.210149 2.516808 2.504931 12 H 3.469108 3.945699 2.565062 2.605343 2.607843 13 H 2.719386 2.753974 2.468874 2.515971 3.125386 14 C 2.713498 3.177453 3.233233 4.059550 3.463974 15 H 2.762454 2.843971 3.521225 4.195548 4.028898 16 H 3.462052 3.998241 4.054480 4.975779 4.109055 6 7 8 9 10 6 C 0.000000 7 H 1.071330 0.000000 8 H 1.073951 1.803389 0.000000 9 C 2.741872 2.834243 3.481183 0.000000 10 H 3.244744 2.965141 4.051955 1.076354 0.000000 11 C 3.246938 3.564447 4.062834 1.360565 2.088819 12 H 4.098850 4.262748 5.006342 2.127785 2.426905 13 H 3.461718 4.053619 4.105032 2.134305 3.059819 14 C 2.128951 2.438545 2.487588 1.383191 2.111234 15 H 2.397743 3.063615 2.443548 2.149259 3.072503 16 H 2.491169 2.491138 2.624526 2.135518 2.434281 11 12 13 14 15 11 C 0.000000 12 H 1.073421 0.000000 13 H 1.073082 1.802653 0.000000 14 C 2.408870 3.382745 2.719594 0.000000 15 H 2.730963 3.793981 2.607259 1.069929 0.000000 16 H 3.370847 4.255700 3.780523 1.072814 1.802645 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 1.384421 -0.094991 0.308035 2 1 0 1.657613 -0.139490 1.348820 3 6 0 0.999206 -1.252916 -0.289488 4 1 0 1.143802 -2.205079 0.180109 5 1 0 0.773464 -1.293075 -1.336395 6 6 0 1.114562 1.150421 -0.228288 7 1 0 0.956758 1.293524 -1.278225 8 1 0 1.400849 2.038930 0.302713 9 6 0 -1.401783 0.063773 -0.299486 10 1 0 -1.738224 0.057711 -1.321890 11 6 0 -1.132880 -1.136974 0.281061 12 1 0 -1.432889 -2.060253 -0.176960 13 1 0 -0.873762 -1.223749 1.318766 14 6 0 -0.962118 1.265211 0.226307 15 1 0 -0.745145 1.379835 1.267716 16 1 0 -1.150910 2.184495 -0.293504 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5686330 3.8450714 2.4069909 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.2082407590 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) = -231.612767842 A.U. after 14 cycles Convg = 0.2792D-08 -V/T = 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001687027 0.011609069 -0.007675109 2 1 0.001436608 0.003295938 0.000275305 3 6 -0.009744009 -0.009106768 0.003210141 4 1 0.000433677 0.004774036 -0.001789282 5 1 0.001648292 0.003574480 0.000427287 6 6 0.004046628 -0.028257657 0.003326054 7 1 -0.002037879 0.007228023 0.000755334 8 1 0.000454928 0.004373413 -0.000388982 9 6 -0.002392855 -0.010248834 0.006038749 10 1 0.000472054 -0.002625006 -0.000120760 11 6 -0.006989653 0.009739116 -0.003591605 12 1 0.000216995 -0.002404964 0.001842701 13 1 0.001916153 -0.005217491 0.000755331 14 6 0.013156717 0.026603069 -0.001902641 15 1 -0.003820511 -0.008267166 -0.001861366 16 1 -0.000484173 -0.005069258 0.000698841 ------------------------------------------------------------------- Cartesian Forces: Max 0.028257657 RMS 0.007487321 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005000135 RMS 0.001271346 Search for a local minimum. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.27D-02 DEPred=-1.11D-02 R= 1.15D+00 SS= 1.41D+00 RLast= 8.10D-01 DXNew= 8.4853D-01 2.4295D+00 Trust test= 1.15D+00 RLast= 8.10D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01342 0.01871 0.01912 0.02631 0.02812 Eigenvalues --- 0.03490 0.03919 0.03954 0.04050 0.04234 Eigenvalues --- 0.04638 0.04810 0.04889 0.05322 0.05367 Eigenvalues --- 0.05889 0.06019 0.06366 0.06372 0.06590 Eigenvalues --- 0.07194 0.07732 0.09293 0.09692 0.09889 Eigenvalues --- 0.10865 0.25793 0.26085 0.26301 0.26570 Eigenvalues --- 0.27757 0.28222 0.29177 0.29501 0.32111 Eigenvalues --- 0.32355 0.32933 0.35874 0.36526 0.36591 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-1.32629721D-03 EMin= 1.34153670D-02 Quartic linear search produced a step of 0.74113. Iteration 1 RMS(Cart)= 0.02182638 RMS(Int)= 0.00160956 Iteration 2 RMS(Cart)= 0.00061281 RMS(Int)= 0.00142877 Iteration 3 RMS(Cart)= 0.00000072 RMS(Int)= 0.00142877 Iteration 1 RMS(Cart)= 0.00002908 RMS(Int)= 0.00011243 Iteration 2 RMS(Cart)= 0.00002301 RMS(Int)= 0.00012136 Iteration 3 RMS(Cart)= 0.00001821 RMS(Int)= 0.00013907 Iteration 4 RMS(Cart)= 0.00001441 RMS(Int)= 0.00015761 Iteration 5 RMS(Cart)= 0.00001141 RMS(Int)= 0.00017422 Iteration 6 RMS(Cart)= 0.00000903 RMS(Int)= 0.00018826 Iteration 7 RMS(Cart)= 0.00000714 RMS(Int)= 0.00019980 Iteration 8 RMS(Cart)= 0.00000565 RMS(Int)= 0.00020917 Iteration 9 RMS(Cart)= 0.00000448 RMS(Int)= 0.00021670 Iteration 10 RMS(Cart)= 0.00000354 RMS(Int)= 0.00022273 Iteration 11 RMS(Cart)= 0.00000280 RMS(Int)= 0.00022755 Iteration 12 RMS(Cart)= 0.00000222 RMS(Int)= 0.00023138 Iteration 13 RMS(Cart)= 0.00000176 RMS(Int)= 0.00023443 Iteration 14 RMS(Cart)= 0.00000139 RMS(Int)= 0.00023685 Iteration 15 RMS(Cart)= 0.00000110 RMS(Int)= 0.00023877 Iteration 16 RMS(Cart)= 0.00000087 RMS(Int)= 0.00024029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03516 -0.00025 0.00155 -0.00219 -0.00064 2.03452 R2 2.56768 0.00486 0.02662 -0.01075 0.01562 2.58330 R3 2.61269 0.00497 0.02561 -0.00398 0.02161 2.63430 R4 5.39722 0.00177 0.18335 -0.00226 0.18272 5.57994 R5 5.14868 0.00177 0.08833 -0.00157 0.08637 5.23505 R6 5.13889 0.00117 0.10346 0.01231 0.11875 5.25765 R7 5.12777 0.00061 0.11495 -0.00515 0.10918 5.23695 R8 5.22028 0.00197 0.16861 0.02264 0.19406 5.41434 R9 2.02478 0.00110 0.00759 -0.00143 0.00628 2.03107 R10 2.02526 0.00017 -0.00521 0.00592 0.00009 2.02535 R11 5.17472 0.00156 0.11575 -0.00946 0.10590 5.28062 R12 4.17658 -0.00130 0.00000 0.00000 -0.00007 4.17651 R13 4.84726 -0.00013 0.03190 0.00810 0.03955 4.88682 R14 4.66550 0.00053 0.00863 0.02240 0.03124 4.69674 R15 4.75608 0.00092 0.06319 0.01840 0.08137 4.83745 R16 5.22601 0.00119 0.12447 0.00635 0.13259 5.35861 R17 4.73363 0.00026 -0.00188 0.01880 0.01685 4.75048 R18 2.02452 0.00040 -0.00224 0.00480 0.00243 2.02695 R19 2.02947 0.00112 0.00510 -0.00149 0.00393 2.03340 R20 5.18139 0.00025 0.07284 -0.00554 0.06604 5.24743 R21 4.02313 -0.00468 -0.00001 0.00000 -0.00005 4.02309 R22 4.53108 -0.00008 0.05823 0.04262 0.10074 4.63181 R23 4.70763 -0.00128 0.06806 0.01601 0.08424 4.79187 R24 5.35594 0.00096 0.11154 0.00971 0.12425 5.48019 R25 4.60818 -0.00091 0.04087 0.03201 0.07393 4.68211 R26 4.70086 -0.00170 0.04657 0.01532 0.06192 4.76278 R27 2.03401 -0.00003 0.00109 -0.00093 0.00016 2.03417 R28 2.57110 0.00431 0.01994 -0.00561 0.01484 2.58594 R29 2.61385 0.00500 0.02377 -0.00198 0.02044 2.63430 R30 2.02847 0.00063 0.00602 -0.00314 0.00293 2.03140 R31 2.02783 -0.00068 -0.00639 0.00421 -0.00290 2.02493 R32 2.02187 0.00078 -0.00103 0.00628 0.00505 2.02692 R33 2.02732 0.00158 0.00808 -0.00222 0.00617 2.03349 A1 2.05070 0.00015 -0.00190 0.00550 0.00320 2.05390 A2 2.05061 -0.00021 -0.00796 0.00267 -0.00543 2.04518 A3 2.04353 0.00110 -0.00583 0.01260 0.00652 2.05005 A4 1.80096 0.00081 0.01264 0.01150 0.02363 1.82459 A5 1.40433 0.00104 0.02153 0.01088 0.03190 1.43624 A6 1.84334 0.00073 0.00203 0.00859 0.01020 1.85354 A7 1.45240 0.00056 0.01253 0.00728 0.02010 1.47250 A8 2.14328 -0.00005 -0.00752 -0.00492 -0.01797 2.12532 A9 1.74038 0.00053 -0.03112 -0.00226 -0.03388 1.70650 A10 1.97055 -0.00033 -0.04985 -0.00751 -0.05732 1.91323 A11 1.73181 -0.00016 -0.04696 -0.00203 -0.04926 1.68255 A12 1.93478 -0.00105 -0.05755 -0.00509 -0.06268 1.87209 A13 0.78420 -0.00004 -0.02428 -0.00248 -0.02662 0.75759 A14 0.78439 0.00018 -0.02781 -0.00291 -0.03037 0.75403 A15 0.91780 0.00157 -0.01313 -0.00222 -0.01613 0.90167 A16 1.04184 0.00057 -0.02247 -0.00800 -0.03072 1.01112 A17 1.04854 0.00068 -0.02029 -0.00656 -0.02738 1.02115 A18 0.99122 -0.00023 -0.02275 -0.01409 -0.03697 0.95425 A19 2.12505 -0.00038 0.00060 -0.01433 -0.01703 2.10803 A20 2.11908 -0.00145 -0.01026 0.00030 -0.01299 2.10610 A21 2.11500 0.00015 0.03260 0.00060 0.03326 2.14826 A22 2.00783 0.00141 -0.00520 0.00836 0.00089 2.00872 A23 2.14984 0.00166 0.02213 0.01081 0.03239 2.18222 A24 1.39898 0.00098 0.03071 0.01771 0.04832 1.44730 A25 1.39731 0.00152 0.03229 0.00974 0.04285 1.44016 A26 1.40133 0.00098 0.00237 0.00604 0.00896 1.41029 A27 2.06801 0.00072 -0.00223 0.00802 0.00569 2.07370 A28 0.82323 0.00074 -0.00898 -0.00406 -0.01346 0.80977 A29 0.83864 0.00001 -0.01380 -0.00244 -0.01732 0.82132 A30 0.73151 0.00046 -0.00513 0.00151 -0.00423 0.72729 A31 2.12851 -0.00264 -0.01573 -0.01191 -0.03350 2.09501 A32 2.09603 -0.00039 -0.00726 -0.00771 -0.02019 2.07584 A33 2.16708 0.00117 0.04187 -0.00393 0.03775 2.20483 A34 1.99689 0.00172 -0.00647 0.01084 -0.00073 1.99616 A35 2.07652 0.00243 0.01752 0.01616 0.03393 2.11045 A36 1.35405 0.00210 0.02907 0.02050 0.05076 1.40481 A37 2.19613 0.00211 0.01966 0.00983 0.02929 2.22542 A38 1.38890 0.00162 0.02977 0.01327 0.04425 1.43315 A39 1.48263 0.00087 0.02238 0.01191 0.03507 1.51769 A40 0.85305 0.00050 -0.01179 -0.00372 -0.01686 0.83619 A41 0.83555 0.00126 -0.00811 -0.00362 -0.01266 0.82289 A42 0.75434 0.00102 -0.01193 -0.00170 -0.01463 0.73971 A43 0.77440 0.00036 -0.02324 -0.00115 -0.02394 0.75046 A44 0.77528 0.00018 -0.02243 -0.00310 -0.02591 0.74937 A45 2.10211 0.00085 -0.00773 0.00817 0.00040 2.10250 A46 0.90940 0.00167 -0.01012 -0.00267 -0.01383 0.89557 A47 1.02424 0.00066 -0.01828 -0.00768 -0.02654 0.99770 A48 1.84921 0.00048 0.00744 0.00939 0.01663 1.86584 A49 1.70879 0.00013 -0.02921 -0.00268 -0.03230 1.67649 A50 1.02665 0.00111 -0.01527 -0.00381 -0.01991 1.00674 A51 0.96289 0.00018 -0.01697 -0.01061 -0.02814 0.93475 A52 1.45750 0.00056 0.01802 0.00823 0.02572 1.48322 A53 1.89513 -0.00045 -0.03841 -0.00214 -0.04076 1.85437 A54 1.88995 0.00048 0.00269 0.00468 0.00723 1.89718 A55 1.72875 0.00067 -0.03887 0.00004 -0.03982 1.68893 A56 1.50529 0.00039 0.01007 0.00365 0.01420 1.51949 A57 1.94529 -0.00019 -0.05534 -0.00433 -0.06018 1.88511 A58 2.05117 0.00004 -0.00317 0.00677 0.00317 2.05434 A59 2.05480 -0.00023 -0.00626 0.00155 -0.00479 2.05001 A60 2.14307 0.00009 -0.00595 -0.00526 -0.01611 2.12696 A61 0.83244 0.00083 -0.00724 -0.00706 -0.01471 0.81772 A62 0.83265 0.00044 -0.00745 -0.00213 -0.01065 0.82200 A63 2.20359 0.00131 0.01075 0.00330 0.01328 2.21687 A64 0.73657 0.00049 -0.00578 -0.00012 -0.00668 0.72989 A65 2.13673 0.00019 0.04478 -0.00540 0.03935 2.17608 A66 1.44111 0.00054 0.01647 0.01336 0.02946 1.47057 A67 1.35517 0.00153 0.00857 0.01080 0.02033 1.37549 A68 1.45411 0.00074 0.01677 0.00233 0.01941 1.47353 A69 2.02152 0.00127 0.00513 0.01101 0.01640 2.03792 A70 2.11974 -0.00029 0.00037 -0.01140 -0.01375 2.10599 A71 2.13142 -0.00214 -0.01200 -0.00682 -0.02287 2.10855 A72 1.99386 0.00199 -0.00623 0.01454 0.00617 2.00003 A73 0.85519 0.00043 -0.01565 -0.00453 -0.02129 0.83390 A74 0.84135 0.00117 -0.01193 -0.00357 -0.01641 0.82494 A75 2.20969 0.00218 0.02578 0.00981 0.03535 2.24504 A76 0.74935 0.00096 -0.00861 -0.00052 -0.01021 0.73914 A77 2.02608 0.00270 0.02746 0.02193 0.04954 2.07562 A78 1.39954 0.00177 0.04074 0.01417 0.05565 1.45519 A79 2.19417 0.00091 0.02407 -0.00439 0.01933 2.21350 A80 1.31207 0.00241 0.03512 0.02465 0.06122 1.37329 A81 1.48622 0.00099 0.03211 0.01239 0.04550 1.53172 A82 2.12647 -0.00263 -0.01413 -0.00983 -0.03006 2.09640 A83 2.09922 -0.00038 -0.00574 -0.00926 -0.01946 2.07976 A84 1.99929 0.00166 -0.00844 0.00886 -0.00563 1.99366 D1 -0.21112 -0.00050 -0.05999 0.00016 -0.05937 -0.27049 D2 -3.07364 0.00112 0.02280 0.02367 0.04567 -3.02797 D3 1.49969 0.00068 0.00359 0.01480 0.01934 1.51903 D4 -3.05010 -0.00005 0.02348 -0.01282 0.00995 -3.04015 D5 0.37057 0.00157 0.10627 0.01069 0.11498 0.48556 D6 -1.33928 0.00113 0.08706 0.00182 0.08866 -1.25063 D7 -2.19017 -0.00178 -0.04111 -0.01096 -0.05132 -2.24148 D8 1.23050 -0.00016 0.04168 0.01255 0.05372 1.28422 D9 -0.47935 -0.00060 0.02247 0.00368 0.02739 -0.45196 D10 -1.85734 -0.00107 -0.04645 -0.00711 -0.05335 -1.91069 D11 1.56333 0.00055 0.03634 0.01640 0.05169 1.61502 D12 -0.14653 0.00011 0.01713 0.00754 0.02536 -0.12117 D13 3.00536 -0.00217 -0.04587 -0.02690 -0.07079 2.93456 D14 0.25479 0.00144 0.06948 -0.00258 0.06519 0.31998 D15 -1.58974 -0.00041 0.01212 -0.00998 0.00128 -1.58846 D16 -0.43884 -0.00256 -0.12872 -0.01346 -0.13836 -0.57720 D17 3.09377 0.00105 -0.01337 0.01086 -0.00238 3.09139 D18 1.24924 -0.00080 -0.07073 0.00346 -0.06628 1.18296 D19 -1.35472 -0.00138 -0.06394 -0.01355 -0.07444 -1.42916 D20 2.17790 0.00223 0.05142 0.01077 0.06154 2.23944 D21 0.33337 0.00039 -0.00594 0.00337 -0.00236 0.33101 D22 -1.70867 -0.00156 -0.05368 -0.01559 -0.06750 -1.77617 D23 1.82394 0.00205 0.06167 0.00873 0.06848 1.89242 D24 -0.02059 0.00020 0.00431 0.00133 0.00458 -0.01601 D25 -2.42151 -0.00005 0.00206 -0.00641 -0.00427 -2.42578 D26 2.41499 0.00013 -0.00951 0.00769 -0.00197 2.41301 D27 -3.08431 -0.00034 -0.01189 -0.00613 -0.01822 -3.10253 D28 -1.73925 0.00000 0.01852 -0.01238 0.00633 -1.73292 D29 3.09725 0.00019 0.00695 0.00172 0.00863 3.10588 D30 -2.40205 -0.00029 0.00457 -0.01210 -0.00762 -2.40967 D31 3.06663 0.00052 0.01027 0.00643 0.01645 3.08308 D32 1.61994 0.00070 -0.00130 0.02053 0.01875 1.63869 D33 2.40383 0.00022 -0.00368 0.00671 0.00250 2.40633 D34 -1.49478 0.00014 0.00289 0.00623 0.00897 -1.48581 D35 -2.51150 0.00007 0.00382 0.00173 0.00565 -2.50584 D36 -1.98058 -0.00016 0.00393 -0.00706 -0.00322 -1.98380 D37 2.67264 0.00015 0.02512 0.00028 0.02574 2.69838 D38 1.65592 0.00008 0.02604 -0.00421 0.02242 1.67834 D39 2.18684 -0.00015 0.02615 -0.01300 0.01355 2.20039 D40 3.04795 -0.00035 0.01075 0.00408 0.01558 3.06353 D41 2.03123 -0.00042 0.01167 -0.00042 0.01226 2.04349 D42 2.56215 -0.00066 0.01178 -0.00921 0.00339 2.56554 D43 -2.78440 -0.00023 0.00482 0.00834 0.01383 -2.77057 D44 2.48207 -0.00030 0.00575 0.00385 0.01051 2.49258 D45 3.01299 -0.00054 0.00586 -0.00494 0.00164 3.01463 D46 2.48054 0.00000 -0.00711 -0.00097 -0.00833 2.47221 D47 1.46140 -0.00060 -0.00840 -0.00424 -0.01274 1.44866 D48 2.09622 -0.00041 -0.01209 -0.00295 -0.01488 2.08134 D49 -1.66826 0.00067 -0.02259 0.00738 -0.01580 -1.68406 D50 -2.68741 0.00008 -0.02387 0.00410 -0.02021 -2.70761 D51 -2.05258 0.00026 -0.02756 0.00539 -0.02234 -2.07492 D52 -2.14731 0.00083 0.00455 0.00686 0.01090 -2.13641 D53 3.11673 0.00024 0.00326 0.00358 0.00649 3.12322 D54 -2.53163 0.00042 -0.00043 0.00487 0.00435 -2.52728 D55 -2.59945 0.00113 0.00797 0.00317 0.01042 -2.58903 D56 2.66459 0.00054 0.00668 -0.00011 0.00601 2.67061 D57 -2.98377 0.00072 0.00299 0.00118 0.00388 -2.97989 D58 2.56321 -0.00072 0.00361 -0.01000 -0.00584 2.55737 D59 3.01183 -0.00068 0.00093 -0.00581 -0.00449 3.00734 D60 -1.95695 -0.00023 0.00024 -0.01133 -0.01105 -1.96799 D61 2.19884 -0.00020 0.01709 -0.01510 0.00238 2.20123 D62 3.04828 -0.00036 0.00946 0.00324 0.01359 3.06187 D63 -2.78629 -0.00033 0.00679 0.00743 0.01494 -2.77135 D64 -1.47188 0.00013 0.00610 0.00191 0.00838 -1.46350 D65 2.68391 0.00016 0.02294 -0.00186 0.02182 2.70572 D66 2.03744 -0.00067 0.00538 -0.00218 0.00378 2.04123 D67 2.48606 -0.00063 0.00270 0.00200 0.00513 2.49119 D68 -2.48271 -0.00018 0.00201 -0.00351 -0.00143 -2.48414 D69 1.67307 -0.00015 0.01886 -0.00728 0.01201 1.68508 D70 -2.02134 -0.00165 -0.00638 -0.00998 -0.01423 -2.03557 D71 -0.94109 0.00135 0.00667 0.00422 0.00988 -0.93121 D72 -2.52452 0.00037 -0.00456 0.00499 -0.00017 -2.52469 D73 -2.98030 0.00070 0.00297 0.00197 0.00376 -2.97654 D74 2.07806 -0.00030 -0.00963 -0.00298 -0.01289 2.06517 D75 -2.05739 0.00027 -0.03232 0.00657 -0.02597 -2.08336 D76 -2.13887 0.00072 -0.00554 0.00638 0.00037 -2.13850 D77 -2.59465 0.00104 0.00199 0.00337 0.00430 -2.59035 D78 2.46372 0.00004 -0.01060 -0.00159 -0.01236 2.45136 D79 -1.67173 0.00062 -0.03329 0.00797 -0.02543 -1.69717 D80 3.11419 0.00013 0.00137 0.00511 0.00632 3.12051 D81 2.65841 0.00045 0.00890 0.00210 0.01025 2.66865 D82 1.43359 -0.00055 -0.00370 -0.00286 -0.00641 1.42718 D83 -2.70186 0.00003 -0.02639 0.00670 -0.01948 -2.72134 D84 1.93786 0.00203 0.01987 0.01113 0.03061 1.96847 D85 1.00565 -0.00275 -0.01628 -0.01756 -0.03232 0.97333 D86 -0.46439 -0.00064 0.02040 0.00460 0.02551 -0.43889 D87 -2.24570 -0.00132 -0.03490 -0.00121 -0.03612 -2.28182 D88 1.20609 0.00010 0.05500 0.01090 0.06414 1.27023 D89 -0.13322 0.00001 0.01741 0.00813 0.02549 -0.10773 D90 -1.91452 -0.00067 -0.03788 0.00232 -0.03614 -1.95067 D91 1.53727 0.00075 0.05202 0.01443 0.06412 1.60139 D92 1.56341 0.00040 -0.00442 0.01322 0.00968 1.57309 D93 -0.21790 -0.00028 -0.05972 0.00741 -0.05195 -0.26985 D94 -3.04929 0.00114 0.03018 0.01952 0.04831 -3.00098 D95 -1.29381 0.00084 0.07408 0.00044 0.07454 -1.21927 D96 -3.07512 0.00016 0.01879 -0.00537 0.01291 -3.06221 D97 0.37668 0.00158 0.10869 0.00674 0.11317 0.48985 D98 0.31854 0.00032 -0.00959 0.00533 -0.00463 0.31390 D99 -1.32787 -0.00167 -0.06404 -0.01880 -0.08052 -1.40838 D100 2.19327 0.00220 0.05129 0.01142 0.06175 2.25502 D101 -0.03627 0.00010 0.00096 0.00442 0.00412 -0.03215 D102 -1.68267 -0.00189 -0.05349 -0.01970 -0.07177 -1.75444 D103 1.83847 0.00198 0.06184 0.01051 0.07050 1.90896 D104 -1.64907 -0.00025 0.00285 -0.00473 -0.00265 -1.65173 D105 2.98771 -0.00224 -0.05160 -0.02885 -0.07854 2.90917 D106 0.22566 0.00164 0.06373 0.00136 0.06373 0.28939 D107 1.20759 -0.00065 -0.07551 0.00887 -0.06613 1.14146 D108 -0.43881 -0.00264 -0.12996 -0.01526 -0.14202 -0.58083 D109 3.08233 0.00124 -0.01463 0.01496 0.00025 3.08258 Item Value Threshold Converged? Maximum Force 0.004425 0.000450 NO RMS Force 0.001056 0.000300 NO Maximum Displacement 0.130293 0.001800 NO RMS Displacement 0.022031 0.001200 NO Predicted change in Energy=-3.093911D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.540005 3.446925 -0.944452 2 1 0 0.572295 3.461441 -2.020492 3 6 0 -0.689068 3.441721 -0.346038 4 1 0 -1.572539 3.698110 -0.901850 5 1 0 -0.779414 3.532029 0.718092 6 6 0 1.682239 3.004458 -0.279027 7 1 0 1.775838 3.147182 0.779920 8 1 0 2.618574 2.984512 -0.808861 9 6 0 0.059653 0.846031 0.368370 10 1 0 -0.017794 0.781695 1.440088 11 6 0 -1.044552 1.260481 -0.325557 12 1 0 -2.012512 1.274268 0.141807 13 1 0 -1.066778 1.220941 -1.396142 14 6 0 1.339393 0.905601 -0.181158 15 1 0 1.480535 0.756069 -1.233863 16 1 0 2.183076 0.619708 0.422504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076622 0.000000 3 C 1.367022 2.096479 0.000000 4 H 2.127851 2.430573 1.074794 0.000000 5 H 2.124185 3.054823 1.071769 1.811309 0.000000 6 C 1.394011 2.115067 2.412217 3.385652 2.707825 7 H 2.142565 3.064242 2.725857 3.787281 2.584810 8 H 2.133696 2.425442 3.371015 4.252446 3.765326 9 C 2.952776 3.579082 2.794381 3.523047 2.835652 10 H 3.619478 4.416430 3.273621 4.050602 2.943753 11 C 2.770269 3.214222 2.210113 2.559867 2.513848 12 H 3.523598 4.017523 2.585991 2.675408 2.636308 13 H 2.782226 2.845385 2.485407 2.576138 3.145424 14 C 2.771275 3.240973 3.251729 4.098396 3.492294 15 H 2.865145 2.960189 3.564847 4.252893 4.077187 16 H 3.544207 4.079005 4.099222 5.033400 4.164773 6 7 8 9 10 6 C 0.000000 7 H 1.072614 0.000000 8 H 1.076031 1.805793 0.000000 9 C 2.776818 2.899993 3.536531 0.000000 10 H 3.284227 3.041129 4.106167 1.076438 0.000000 11 C 3.237130 3.568798 4.077298 1.368419 2.097849 12 H 4.101445 4.273944 5.027491 2.128047 2.430445 13 H 3.462077 4.065233 4.127578 2.126712 3.055733 14 C 2.128925 2.477668 2.520354 1.394010 2.117958 15 H 2.451051 3.140055 2.538054 2.143397 3.065235 16 H 2.535748 2.584901 2.701521 2.136136 2.430133 11 12 13 14 15 11 C 0.000000 12 H 1.074973 0.000000 13 H 1.071546 1.806251 0.000000 14 C 2.414536 3.387549 2.713906 0.000000 15 H 2.730479 3.789772 2.594464 1.072600 0.000000 16 H 3.374576 4.255608 3.772334 1.076078 1.804358 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 1.442017 0.016667 0.295573 2 1 0 1.740344 0.006538 1.329988 3 6 0 1.103849 -1.176507 -0.279516 4 1 0 1.365501 -2.107192 0.190107 5 1 0 0.900309 -1.238904 -1.329930 6 6 0 1.011599 1.233460 -0.231134 7 1 0 0.886029 1.345566 -1.290457 8 1 0 1.265624 2.143030 0.284614 9 6 0 -1.451910 -0.046640 -0.287578 10 1 0 -1.803202 -0.074399 -1.304702 11 6 0 -1.035334 -1.222952 0.273961 12 1 0 -1.283565 -2.165282 -0.179869 13 1 0 -0.797912 -1.279274 1.317353 14 6 0 -1.067227 1.190898 0.226021 15 1 0 -0.915861 1.312251 1.280930 16 1 0 -1.375239 2.088113 -0.281991 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5713064 3.7189199 2.3502586 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.4569730491 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) = -231.616307225 A.U. after 13 cycles Convg = 0.5686D-08 -V/T = 2.0020 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 -0.002143394 -0.007246897 -0.002013358 2 1 0.000675252 0.003604815 0.000099608 3 6 -0.003497605 -0.001202501 -0.000128461 4 1 0.001034701 0.001627495 0.000104586 5 1 0.000537150 0.000354406 0.000656982 6 6 0.001884915 -0.020793150 0.001592079 7 1 -0.001024793 0.001772074 0.000747938 8 1 -0.000179398 0.001723616 0.001040001 9 6 -0.001160000 0.007608295 0.002107273 10 1 -0.000093046 -0.002426352 -0.000191997 11 6 -0.003181713 -0.000080477 -0.000339580 12 1 0.000691080 -0.000592329 0.000537953 13 1 0.000938572 -0.001185458 -0.000682772 14 6 0.008145397 0.020448415 -0.002052334 15 1 -0.001780538 -0.002334556 -0.000715601 16 1 -0.000846579 -0.001277397 -0.000762316 ------------------------------------------------------------------- Cartesian Forces: Max 0.020793150 RMS 0.004840486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004544106 RMS 0.000808200 Search for a local minimum. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 DE= -3.54D-03 DEPred=-3.09D-03 R= 1.14D+00 SS= 1.41D+00 RLast= 6.73D-01 DXNew= 1.4270D+00 2.0201D+00 Trust test= 1.14D+00 RLast= 6.73D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01278 0.01812 0.01879 0.02517 0.02705 Eigenvalues --- 0.03408 0.03863 0.03967 0.04048 0.04293 Eigenvalues --- 0.04522 0.04692 0.04843 0.05426 0.05528 Eigenvalues --- 0.05894 0.06059 0.06342 0.06578 0.06776 Eigenvalues --- 0.07308 0.07484 0.09394 0.09762 0.09813 Eigenvalues --- 0.10953 0.25868 0.26042 0.26189 0.26435 Eigenvalues --- 0.27606 0.27965 0.28733 0.29251 0.31957 Eigenvalues --- 0.32193 0.33131 0.35153 0.36527 0.36562 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-4.73013450D-04 EMin= 1.27838856D-02 Quartic linear search produced a step of 0.06134. Iteration 1 RMS(Cart)= 0.00373059 RMS(Int)= 0.00006225 Iteration 2 RMS(Cart)= 0.00001856 RMS(Int)= 0.00005744 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005744 Iteration 1 RMS(Cart)= 0.00000194 RMS(Int)= 0.00000749 Iteration 2 RMS(Cart)= 0.00000153 RMS(Int)= 0.00000809 Iteration 3 RMS(Cart)= 0.00000121 RMS(Int)= 0.00000927 Iteration 4 RMS(Cart)= 0.00000096 RMS(Int)= 0.00001050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03452 -0.00003 -0.00004 -0.00010 -0.00014 2.03438 R2 2.58330 0.00136 0.00096 0.00261 0.00355 2.58684 R3 2.63430 0.00307 0.00133 0.00498 0.00631 2.64061 R4 5.57994 -0.00155 0.01121 -0.01854 -0.00729 5.57265 R5 5.23505 -0.00018 0.00530 -0.00303 0.00226 5.23731 R6 5.25765 -0.00013 0.00728 0.00247 0.00985 5.26749 R7 5.23695 -0.00176 0.00670 -0.01104 -0.00439 5.23257 R8 5.41434 -0.00024 0.01190 -0.00086 0.01113 5.42547 R9 2.03107 -0.00048 0.00039 -0.00075 -0.00036 2.03071 R10 2.02535 0.00056 0.00001 0.00165 0.00165 2.02700 R11 5.28062 -0.00072 0.00650 -0.01204 -0.00554 5.27507 R12 4.17651 -0.00035 0.00000 0.00000 0.00000 4.17651 R13 4.88682 -0.00001 0.00243 0.00244 0.00487 4.89168 R14 4.69674 0.00062 0.00192 0.00977 0.01169 4.70843 R15 4.83745 0.00033 0.00499 0.00812 0.01311 4.85056 R16 5.35861 -0.00063 0.00813 -0.00875 -0.00057 5.35804 R17 4.75048 0.00042 0.00103 0.00637 0.00741 4.75790 R18 2.02695 0.00093 0.00015 0.00149 0.00166 2.02861 R19 2.03340 0.00058 0.00024 -0.00113 -0.00087 2.03253 R20 5.24743 -0.00145 0.00405 -0.00487 -0.00085 5.24657 R21 4.02309 -0.00454 0.00000 0.00000 0.00000 4.02308 R22 4.63181 -0.00119 0.00618 0.01975 0.02596 4.65778 R23 4.79187 -0.00261 0.00517 0.00348 0.00863 4.80050 R24 5.48019 -0.00031 0.00762 -0.00298 0.00473 5.48493 R25 4.68211 -0.00162 0.00454 0.01354 0.01814 4.70025 R26 4.76278 -0.00242 0.00380 0.00705 0.01084 4.77362 R27 2.03417 -0.00004 0.00001 -0.00013 -0.00012 2.03405 R28 2.58594 0.00092 0.00091 0.00117 0.00209 2.58802 R29 2.63430 0.00324 0.00125 0.00581 0.00702 2.64132 R30 2.03140 -0.00027 0.00018 -0.00074 -0.00056 2.03085 R31 2.02493 0.00049 -0.00018 0.00218 0.00201 2.02694 R32 2.02692 0.00076 0.00031 0.00183 0.00219 2.02911 R33 2.03349 0.00063 0.00038 -0.00107 -0.00066 2.03283 A1 2.05390 0.00001 0.00020 0.00120 0.00136 2.05526 A2 2.04518 -0.00009 -0.00033 0.00203 0.00167 2.04685 A3 2.05005 0.00090 0.00040 0.01107 0.01145 2.06150 A4 1.82459 0.00063 0.00145 0.00847 0.00989 1.83448 A5 1.43624 0.00052 0.00196 0.00799 0.00994 1.44618 A6 1.85354 0.00059 0.00063 0.00700 0.00759 1.86114 A7 1.47250 0.00037 0.00123 0.00610 0.00740 1.47990 A8 2.12532 0.00032 -0.00110 0.00277 0.00152 2.12683 A9 1.70650 0.00095 -0.00208 0.00436 0.00226 1.70876 A10 1.91323 0.00058 -0.00352 0.00125 -0.00230 1.91093 A11 1.68255 0.00011 -0.00302 0.00574 0.00270 1.68525 A12 1.87209 -0.00017 -0.00385 0.00452 0.00065 1.87275 A13 0.75759 0.00023 -0.00163 0.00108 -0.00056 0.75703 A14 0.75403 0.00049 -0.00186 0.00147 -0.00041 0.75362 A15 0.90167 0.00104 -0.00099 0.00294 0.00193 0.90359 A16 1.01112 0.00056 -0.00188 -0.00025 -0.00216 1.00896 A17 1.02115 0.00076 -0.00168 0.00046 -0.00125 1.01990 A18 0.95425 0.00020 -0.00227 -0.00342 -0.00570 0.94855 A19 2.10803 -0.00005 -0.00104 -0.00147 -0.00263 2.10540 A20 2.10610 -0.00051 -0.00080 -0.00322 -0.00414 2.10196 A21 2.14826 -0.00043 0.00204 -0.00276 -0.00072 2.14754 A22 2.00872 0.00042 0.00005 0.00272 0.00263 2.01135 A23 2.18222 0.00083 0.00199 0.00699 0.00898 2.19120 A24 1.44730 0.00061 0.00296 0.00631 0.00928 1.45659 A25 1.44016 0.00065 0.00263 0.00575 0.00843 1.44859 A26 1.41029 0.00038 0.00055 0.00303 0.00361 1.41389 A27 2.07370 0.00037 0.00035 0.00294 0.00327 2.07698 A28 0.80977 0.00020 -0.00083 0.00088 0.00004 0.80981 A29 0.82132 0.00014 -0.00106 0.00036 -0.00074 0.82057 A30 0.72729 0.00017 -0.00026 0.00078 0.00049 0.72778 A31 2.09501 -0.00138 -0.00205 -0.00714 -0.00940 2.08561 A32 2.07584 -0.00003 -0.00124 0.00235 0.00093 2.07678 A33 2.20483 0.00042 0.00232 -0.00780 -0.00550 2.19933 A34 1.99616 0.00040 -0.00004 0.00275 0.00246 1.99863 A35 2.11045 0.00161 0.00208 0.00708 0.00910 2.11955 A36 1.40481 0.00119 0.00311 0.01087 0.01405 1.41886 A37 2.22542 0.00162 0.00180 0.00718 0.00897 2.23439 A38 1.43315 0.00097 0.00271 0.00898 0.01176 1.44490 A39 1.51769 0.00055 0.00215 0.00261 0.00482 1.52251 A40 0.83619 0.00065 -0.00103 -0.00070 -0.00181 0.83438 A41 0.82289 0.00104 -0.00078 0.00119 0.00038 0.82327 A42 0.73971 0.00073 -0.00090 -0.00104 -0.00199 0.73772 A43 0.75046 0.00039 -0.00147 0.00208 0.00061 0.75107 A44 0.74937 0.00052 -0.00159 0.00112 -0.00050 0.74888 A45 2.10250 0.00062 0.00002 0.00716 0.00717 2.10968 A46 0.89557 0.00110 -0.00085 0.00369 0.00281 0.89838 A47 0.99770 0.00070 -0.00163 0.00098 -0.00068 0.99702 A48 1.86584 0.00038 0.00102 0.00627 0.00728 1.87312 A49 1.67649 0.00008 -0.00198 0.00388 0.00187 1.67836 A50 1.00674 0.00093 -0.00122 0.00236 0.00110 1.00784 A51 0.93475 0.00044 -0.00173 -0.00098 -0.00274 0.93201 A52 1.48322 0.00023 0.00158 0.00527 0.00683 1.49005 A53 1.85437 -0.00009 -0.00250 0.00438 0.00184 1.85621 A54 1.89718 0.00033 0.00044 0.00344 0.00386 1.90104 A55 1.68893 0.00115 -0.00244 0.00752 0.00504 1.69397 A56 1.51949 0.00011 0.00087 0.00285 0.00378 1.52326 A57 1.88511 0.00087 -0.00369 0.00534 0.00160 1.88671 A58 2.05434 -0.00001 0.00019 0.00258 0.00273 2.05707 A59 2.05001 -0.00013 -0.00029 0.00149 0.00119 2.05120 A60 2.12696 0.00032 -0.00099 0.00128 0.00014 2.12710 A61 0.81772 0.00016 -0.00090 -0.00022 -0.00114 0.81658 A62 0.82200 0.00024 -0.00065 -0.00006 -0.00075 0.82125 A63 2.21687 0.00061 0.00081 0.00274 0.00353 2.22040 A64 0.72989 0.00006 -0.00041 -0.00033 -0.00078 0.72911 A65 2.17608 -0.00066 0.00241 -0.00753 -0.00512 2.17096 A66 1.47057 0.00042 0.00181 0.00367 0.00547 1.47604 A67 1.37549 0.00065 0.00125 0.00605 0.00733 1.38283 A68 1.47353 0.00030 0.00119 0.00156 0.00277 1.47630 A69 2.03792 0.00053 0.00101 0.00486 0.00587 2.04379 A70 2.10599 0.00000 -0.00084 -0.00118 -0.00209 2.10389 A71 2.10855 -0.00073 -0.00140 -0.00430 -0.00584 2.10271 A72 2.00003 0.00069 0.00038 0.00570 0.00597 2.00600 A73 0.83390 0.00074 -0.00131 -0.00014 -0.00150 0.83240 A74 0.82494 0.00105 -0.00101 0.00212 0.00109 0.82603 A75 2.24504 0.00151 0.00217 0.00571 0.00787 2.25291 A76 0.73914 0.00072 -0.00063 -0.00090 -0.00157 0.73756 A77 2.07562 0.00195 0.00304 0.01097 0.01398 2.08959 A78 1.45519 0.00076 0.00341 0.00664 0.01009 1.46528 A79 2.21350 0.00050 0.00119 -0.00531 -0.00414 2.20936 A80 1.37329 0.00153 0.00376 0.01430 0.01815 1.39144 A81 1.53172 0.00045 0.00279 0.00088 0.00374 1.53546 A82 2.09640 -0.00153 -0.00184 -0.00615 -0.00824 2.08817 A83 2.07976 -0.00013 -0.00119 -0.00021 -0.00156 2.07820 A84 1.99366 0.00054 -0.00035 0.00230 0.00162 1.99527 D1 -0.27049 0.00049 -0.00364 0.00750 0.00389 -0.26661 D2 -3.02797 0.00083 0.00280 0.01295 0.01571 -3.01226 D3 1.51903 0.00098 0.00119 0.01315 0.01435 1.53338 D4 -3.04015 -0.00022 0.00061 -0.01118 -0.01056 -3.05072 D5 0.48556 0.00011 0.00705 -0.00573 0.00126 0.48681 D6 -1.25063 0.00027 0.00544 -0.00553 -0.00010 -1.25072 D7 -2.24148 -0.00082 -0.00315 -0.00400 -0.00709 -2.24857 D8 1.28422 -0.00048 0.00330 0.00145 0.00474 1.28896 D9 -0.45196 -0.00032 0.00168 0.00165 0.00338 -0.44858 D10 -1.91069 -0.00028 -0.00327 -0.00097 -0.00423 -1.91492 D11 1.61502 0.00006 0.00317 0.00448 0.00759 1.62261 D12 -0.12117 0.00022 0.00156 0.00468 0.00623 -0.11493 D13 2.93456 -0.00140 -0.00434 -0.01217 -0.01643 2.91814 D14 0.31998 0.00059 0.00400 -0.00875 -0.00481 0.31516 D15 -1.58846 -0.00056 0.00008 -0.00835 -0.00830 -1.59676 D16 -0.57720 -0.00067 -0.00849 0.00624 -0.00211 -0.57931 D17 3.09139 0.00132 -0.00015 0.00967 0.00951 3.10090 D18 1.18296 0.00017 -0.00407 0.01006 0.00602 1.18898 D19 -1.42916 -0.00063 -0.00457 0.00169 -0.00277 -1.43193 D20 2.23944 0.00135 0.00378 0.00511 0.00884 2.24828 D21 0.33101 0.00021 -0.00014 0.00551 0.00536 0.33636 D22 -1.77617 -0.00091 -0.00414 0.00010 -0.00395 -1.78012 D23 1.89242 0.00107 0.00420 0.00353 0.00766 1.90009 D24 -0.01601 -0.00008 0.00028 0.00392 0.00418 -0.01183 D25 -2.42578 -0.00003 -0.00026 -0.00103 -0.00129 -2.42707 D26 2.41301 0.00006 -0.00012 0.00372 0.00360 2.41662 D27 -3.10253 -0.00001 -0.00112 -0.00252 -0.00365 -3.10618 D28 -1.73292 -0.00029 0.00039 -0.00368 -0.00329 -1.73621 D29 3.10588 -0.00020 0.00053 0.00107 0.00160 3.10748 D30 -2.40967 -0.00027 -0.00047 -0.00517 -0.00565 -2.41532 D31 3.08308 0.00005 0.00101 0.00472 0.00572 3.08880 D32 1.63869 0.00015 0.00115 0.00947 0.01061 1.64930 D33 2.40633 0.00008 0.00015 0.00322 0.00335 2.40969 D34 -1.48581 0.00016 0.00055 0.00378 0.00433 -1.48148 D35 -2.50584 0.00029 0.00035 0.00412 0.00449 -2.50136 D36 -1.98380 0.00015 -0.00020 0.00056 0.00036 -1.98344 D37 2.69838 0.00005 0.00158 -0.00288 -0.00131 2.69707 D38 1.67834 0.00018 0.00138 -0.00254 -0.00115 1.67719 D39 2.20039 0.00004 0.00083 -0.00611 -0.00528 2.19511 D40 3.06353 -0.00026 0.00096 0.00084 0.00181 3.06534 D41 2.04349 -0.00013 0.00075 0.00118 0.00197 2.04546 D42 2.56554 -0.00027 0.00021 -0.00238 -0.00216 2.56338 D43 -2.77057 -0.00010 0.00085 0.00235 0.00318 -2.76739 D44 2.49258 0.00003 0.00064 0.00269 0.00334 2.49592 D45 3.01463 -0.00011 0.00010 -0.00088 -0.00079 3.01384 D46 2.47221 -0.00019 -0.00051 -0.00232 -0.00286 2.46935 D47 1.44866 -0.00032 -0.00078 -0.00002 -0.00082 1.44783 D48 2.08134 -0.00026 -0.00091 -0.00701 -0.00791 2.07343 D49 -1.68406 0.00044 -0.00097 0.00325 0.00224 -1.68182 D50 -2.70761 0.00031 -0.00124 0.00554 0.00428 -2.70333 D51 -2.07492 0.00037 -0.00137 -0.00145 -0.00281 -2.07774 D52 -2.13641 0.00039 0.00067 0.00388 0.00453 -2.13188 D53 3.12322 0.00026 0.00040 0.00618 0.00657 3.12979 D54 -2.52728 0.00032 0.00027 -0.00081 -0.00052 -2.52780 D55 -2.58903 0.00043 0.00064 0.00291 0.00353 -2.58550 D56 2.67061 0.00030 0.00037 0.00520 0.00557 2.67618 D57 -2.97989 0.00036 0.00024 -0.00179 -0.00152 -2.98141 D58 2.55737 -0.00024 -0.00036 -0.00103 -0.00138 2.55599 D59 3.00734 -0.00012 -0.00028 -0.00020 -0.00049 3.00685 D60 -1.96799 0.00007 -0.00068 -0.00075 -0.00143 -1.96942 D61 2.20123 0.00006 0.00015 -0.00593 -0.00579 2.19543 D62 3.06187 -0.00019 0.00083 0.00094 0.00181 3.06368 D63 -2.77135 -0.00007 0.00092 0.00177 0.00269 -2.76866 D64 -1.46350 0.00012 0.00051 0.00122 0.00176 -1.46174 D65 2.70572 0.00011 0.00134 -0.00396 -0.00261 2.70312 D66 2.04123 -0.00026 0.00023 0.00044 0.00070 2.04192 D67 2.49119 -0.00014 0.00031 0.00127 0.00158 2.49278 D68 -2.48414 0.00005 -0.00009 0.00072 0.00065 -2.48349 D69 1.68508 0.00004 0.00074 -0.00446 -0.00372 1.68136 D70 -2.03557 -0.00036 -0.00087 -0.00216 -0.00298 -2.03855 D71 -0.93121 0.00030 0.00061 0.00104 0.00163 -0.92958 D72 -2.52469 0.00025 -0.00001 -0.00118 -0.00120 -2.52589 D73 -2.97654 0.00032 0.00023 -0.00203 -0.00182 -2.97837 D74 2.06517 -0.00026 -0.00079 -0.00762 -0.00842 2.05675 D75 -2.08336 0.00039 -0.00159 0.00005 -0.00155 -2.08491 D76 -2.13850 0.00041 0.00002 0.00519 0.00519 -2.13331 D77 -2.59035 0.00048 0.00026 0.00434 0.00456 -2.58579 D78 2.45136 -0.00009 -0.00076 -0.00124 -0.00203 2.44933 D79 -1.69717 0.00055 -0.00156 0.00642 0.00484 -1.69233 D80 3.12051 0.00022 0.00039 0.00691 0.00730 3.12780 D81 2.66865 0.00029 0.00063 0.00605 0.00667 2.67532 D82 1.42718 -0.00029 -0.00039 0.00047 0.00008 1.42726 D83 -2.72134 0.00036 -0.00120 0.00814 0.00694 -2.71440 D84 1.96847 0.00079 0.00188 0.00447 0.00640 1.97487 D85 0.97333 -0.00151 -0.00198 -0.00984 -0.01182 0.96151 D86 -0.43889 -0.00040 0.00156 -0.00018 0.00140 -0.43749 D87 -2.28182 -0.00049 -0.00222 0.00159 -0.00061 -2.28243 D88 1.27023 -0.00052 0.00393 -0.00032 0.00356 1.27379 D89 -0.10773 0.00010 0.00156 0.00227 0.00382 -0.10391 D90 -1.95067 0.00002 -0.00222 0.00405 0.00181 -1.94885 D91 1.60139 -0.00002 0.00393 0.00213 0.00597 1.60737 D92 1.57309 0.00071 0.00059 0.00968 0.01030 1.58339 D93 -0.26985 0.00063 -0.00319 0.01146 0.00830 -0.26155 D94 -3.00098 0.00059 0.00296 0.00954 0.01246 -2.98852 D95 -1.21927 0.00015 0.00457 -0.00801 -0.00344 -1.22271 D96 -3.06221 0.00007 0.00079 -0.00623 -0.00544 -3.06765 D97 0.48985 0.00003 0.00694 -0.00815 -0.00128 0.48857 D98 0.31390 0.00029 -0.00028 0.00910 0.00880 0.32270 D99 -1.40838 -0.00095 -0.00494 -0.00246 -0.00728 -1.41567 D100 2.25502 0.00128 0.00379 0.00552 0.00926 2.26428 D101 -0.03215 0.00002 0.00025 0.00787 0.00808 -0.02407 D102 -1.75444 -0.00122 -0.00440 -0.00369 -0.00800 -1.76244 D103 1.90896 0.00101 0.00432 0.00429 0.00854 1.91751 D104 -1.65173 -0.00016 -0.00016 -0.00111 -0.00130 -1.65303 D105 2.90917 -0.00140 -0.00482 -0.01267 -0.01739 2.89179 D106 0.28939 0.00083 0.00391 -0.00469 -0.00084 0.28855 D107 1.14146 0.00043 -0.00406 0.01674 0.01269 1.15415 D108 -0.58083 -0.00081 -0.00871 0.00518 -0.00340 -0.58422 D109 3.08258 0.00142 0.00002 0.01316 0.01315 3.09573 Item Value Threshold Converged? Maximum Force 0.002042 0.000450 NO RMS Force 0.000468 0.000300 NO Maximum Displacement 0.021327 0.001800 NO RMS Displacement 0.003734 0.001200 NO Predicted change in Energy=-2.486779D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.540216 3.444630 -0.945244 2 1 0 0.575351 3.469304 -2.020935 3 6 0 -0.691281 3.440526 -0.347515 4 1 0 -1.571342 3.704121 -0.904998 5 1 0 -0.778723 3.535831 0.717301 6 6 0 1.685851 3.004624 -0.277040 7 1 0 1.771330 3.157096 0.782125 8 1 0 2.623833 2.992225 -0.803243 9 6 0 0.059564 0.849551 0.370308 10 1 0 -0.016457 0.779070 1.441679 11 6 0 -1.047301 1.259402 -0.324289 12 1 0 -2.013762 1.270597 0.145562 13 1 0 -1.065867 1.211374 -1.395663 14 6 0 1.341446 0.905805 -0.183990 15 1 0 1.472013 0.744784 -1.237550 16 1 0 2.184076 0.612238 0.416832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076548 0.000000 3 C 1.368898 2.098933 0.000000 4 H 2.127823 2.430791 1.074606 0.000000 5 H 2.124141 3.055467 1.072643 1.813400 0.000000 6 C 1.397348 2.119035 2.417795 3.390123 2.710170 7 H 2.140589 3.063493 2.724128 3.784056 2.578840 8 H 2.136889 2.430362 3.376187 4.256365 3.766291 9 C 2.948921 3.584297 2.791449 3.526305 2.835353 10 H 3.621118 4.424624 3.277187 4.059617 2.950509 11 C 2.771464 3.224170 2.210111 2.566806 2.517771 12 H 3.526908 4.028837 2.588566 2.687276 2.642630 13 H 2.787438 2.860561 2.491595 2.590375 3.154388 14 C 2.768954 3.245427 3.253234 4.103018 3.496353 15 H 2.871037 2.973332 3.569178 4.257966 4.083773 16 H 3.546825 4.085772 4.105011 5.040847 4.173231 6 7 8 9 10 6 C 0.000000 7 H 1.073492 0.000000 8 H 1.075571 1.807577 0.000000 9 C 2.776366 2.902499 3.541715 0.000000 10 H 3.287087 3.047327 4.112039 1.076375 0.000000 11 C 3.243170 3.573524 4.087701 1.369522 2.100477 12 H 4.107625 4.276799 5.037015 2.127550 2.431203 13 H 3.469729 4.071644 4.139599 2.125127 3.055922 14 C 2.128923 2.487266 2.526092 1.397724 2.121972 15 H 2.464789 3.160368 2.562480 2.142707 3.065124 16 H 2.540314 2.603863 2.710408 2.138231 2.433206 11 12 13 14 15 11 C 0.000000 12 H 1.074678 0.000000 13 H 1.072610 1.810355 0.000000 14 C 2.418848 3.391032 2.712320 0.000000 15 H 2.728703 3.786833 2.585255 1.073761 0.000000 16 H 3.377851 4.257801 3.769116 1.075729 1.805984 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 1.440023 0.007461 0.297806 2 1 0 1.747675 -0.003242 1.329403 3 6 0 1.095097 -1.186051 -0.277029 4 1 0 1.358057 -2.116176 0.192542 5 1 0 0.896812 -1.244998 -1.329536 6 6 0 1.020212 1.230175 -0.232579 7 1 0 0.904054 1.333597 -1.294745 8 1 0 1.286505 2.138734 0.277776 9 6 0 -1.449112 -0.037580 -0.291262 10 1 0 -1.805520 -0.060773 -1.306653 11 6 0 -1.045367 -1.218592 0.272468 12 1 0 -1.302507 -2.157319 -0.183168 13 1 0 -0.816302 -1.271596 1.318992 14 6 0 -1.058081 1.199813 0.227955 15 1 0 -0.918886 1.311422 1.286790 16 1 0 -1.366522 2.098998 -0.275556 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5571541 3.7176881 2.3473874 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.2422457670 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) = -231.616703456 A.U. after 11 cycles Convg = 0.3863D-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 -0.001916851 -0.006300733 -0.000844682 2 1 0.000553233 0.002854579 0.000121810 3 6 -0.000178875 -0.000221346 -0.000607774 4 1 0.000722724 0.001192979 0.000199580 5 1 0.000112607 -0.000220642 0.000004899 6 6 -0.001712823 -0.020407072 0.001140416 7 1 -0.000528334 0.000722673 0.000272359 8 1 -0.000045781 0.001518302 0.000830164 9 6 -0.000243973 0.006466844 0.000766169 10 1 -0.000033678 -0.001706916 -0.000191164 11 6 -0.000553833 -0.001272481 0.000124923 12 1 0.000398920 -0.000389435 0.000202314 13 1 0.000338923 -0.000455601 0.000135787 14 6 0.004837870 0.020489599 -0.001513747 15 1 -0.001175292 -0.001228517 0.000004935 16 1 -0.000574836 -0.001042234 -0.000645989 ------------------------------------------------------------------- Cartesian Forces: Max 0.020489599 RMS 0.004513649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004347550 RMS 0.000679981 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= -3.96D-04 DEPred=-2.49D-04 R= 1.59D+00 SS= 1.41D+00 RLast= 9.43D-02 DXNew= 2.4000D+00 2.8297D-01 Trust test= 1.59D+00 RLast= 9.43D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.01254 0.01587 0.01813 0.02233 0.02512 Eigenvalues --- 0.02850 0.03422 0.03872 0.04019 0.04073 Eigenvalues --- 0.04311 0.04659 0.04834 0.05324 0.05486 Eigenvalues --- 0.05626 0.05905 0.06075 0.06389 0.06590 Eigenvalues --- 0.07239 0.07473 0.09386 0.09774 0.09805 Eigenvalues --- 0.10917 0.25738 0.25981 0.26083 0.26181 Eigenvalues --- 0.27547 0.27912 0.29176 0.29512 0.31966 Eigenvalues --- 0.32167 0.33166 0.36499 0.36527 0.39038 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-9.88328000D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.49848 -1.49848 Iteration 1 RMS(Cart)= 0.00740830 RMS(Int)= 0.00013862 Iteration 2 RMS(Cart)= 0.00007132 RMS(Int)= 0.00009730 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00009730 Iteration 1 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000179 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03438 -0.00004 -0.00021 -0.00012 -0.00033 2.03405 R2 2.58684 -0.00021 0.00531 -0.00609 -0.00075 2.58609 R3 2.64061 0.00150 0.00945 -0.00409 0.00557 2.64618 R4 5.57265 -0.00138 -0.01092 -0.02024 -0.03114 5.54151 R5 5.23731 -0.00053 0.00338 -0.00828 -0.00486 5.23245 R6 5.26749 -0.00040 0.01476 -0.00701 0.00767 5.27517 R7 5.23257 -0.00216 -0.00657 -0.01410 -0.02084 5.21173 R8 5.42547 -0.00067 0.01668 -0.01640 0.00015 5.42563 R9 2.03071 -0.00047 -0.00053 -0.00048 -0.00097 2.02974 R10 2.02700 0.00019 0.00247 -0.00140 0.00108 2.02808 R11 5.27507 -0.00086 -0.00830 -0.01457 -0.02286 5.25222 R12 4.17651 0.00008 0.00000 0.00000 0.00005 4.17656 R13 4.89168 0.00029 0.00729 0.00165 0.00895 4.90063 R14 4.70843 0.00036 0.01752 -0.00048 0.01699 4.72543 R15 4.85056 0.00050 0.01965 0.00545 0.02507 4.87563 R16 5.35804 -0.00082 -0.00085 -0.01917 -0.02006 5.33798 R17 4.75790 0.00023 0.01111 -0.00471 0.00644 4.76434 R18 2.02861 0.00079 0.00249 -0.00057 0.00196 2.03056 R19 2.03253 0.00067 -0.00130 -0.00020 -0.00142 2.03112 R20 5.24657 -0.00208 -0.00128 -0.01323 -0.01458 5.23199 R21 4.02308 -0.00435 -0.00001 0.00000 0.00004 4.02313 R22 4.65778 -0.00166 0.03890 0.00539 0.04443 4.70220 R23 4.80050 -0.00247 0.01293 0.00306 0.01589 4.81639 R24 5.48493 -0.00077 0.00709 -0.01842 -0.01149 5.47344 R25 4.70025 -0.00196 0.02718 0.00121 0.02848 4.72874 R26 4.77362 -0.00230 0.01625 0.00693 0.02311 4.79673 R27 2.03405 -0.00008 -0.00018 -0.00037 -0.00055 2.03351 R28 2.58802 -0.00022 0.00312 -0.00474 -0.00154 2.58648 R29 2.64132 0.00153 0.01052 -0.00437 0.00628 2.64760 R30 2.03085 -0.00031 -0.00083 -0.00028 -0.00111 2.02974 R31 2.02694 0.00003 0.00301 -0.00185 0.00124 2.02818 R32 2.02911 0.00051 0.00329 -0.00129 0.00218 2.03130 R33 2.03283 0.00070 -0.00099 -0.00042 -0.00129 2.03155 A1 2.05526 0.00012 0.00203 0.00296 0.00468 2.05994 A2 2.04685 0.00005 0.00250 0.00331 0.00546 2.05231 A3 2.06150 0.00069 0.01715 0.00960 0.02666 2.08816 A4 1.83448 0.00052 0.01482 0.00780 0.02249 1.85697 A5 1.44618 0.00048 0.01490 0.00759 0.02245 1.46863 A6 1.86114 0.00051 0.01138 0.00558 0.01676 1.87789 A7 1.47990 0.00032 0.01109 0.00457 0.01581 1.49571 A8 2.12683 -0.00003 0.00227 -0.00105 0.00108 2.12791 A9 1.70876 0.00059 0.00338 0.00261 0.00601 1.71476 A10 1.91093 0.00042 -0.00345 0.00183 -0.00176 1.90917 A11 1.68525 -0.00034 0.00404 0.00264 0.00660 1.69185 A12 1.87275 -0.00045 0.00098 0.00432 0.00524 1.87798 A13 0.75703 0.00009 -0.00083 0.00157 0.00072 0.75775 A14 0.75362 0.00031 -0.00062 0.00154 0.00091 0.75452 A15 0.90359 0.00048 0.00289 0.00013 0.00299 0.90658 A16 1.00896 0.00021 -0.00324 -0.00084 -0.00419 1.00477 A17 1.01990 0.00040 -0.00187 0.00005 -0.00189 1.01801 A18 0.94855 0.00005 -0.00854 -0.00154 -0.01016 0.93838 A19 2.10540 -0.00013 -0.00394 0.00010 -0.00388 2.10152 A20 2.10196 0.00003 -0.00620 0.00148 -0.00475 2.09721 A21 2.14754 -0.00034 -0.00108 -0.00250 -0.00361 2.14393 A22 2.01135 0.00003 0.00394 -0.00111 0.00266 2.01400 A23 2.19120 0.00047 0.01346 0.00435 0.01782 2.20903 A24 1.45659 0.00047 0.01391 0.00280 0.01673 1.47332 A25 1.44859 0.00042 0.01263 0.00321 0.01589 1.46448 A26 1.41389 0.00008 0.00540 -0.00193 0.00349 1.41739 A27 2.07698 0.00001 0.00490 -0.00272 0.00215 2.07913 A28 0.80981 -0.00004 0.00006 0.00062 0.00066 0.81048 A29 0.82057 0.00001 -0.00111 0.00101 -0.00012 0.82046 A30 0.72778 -0.00006 0.00074 -0.00087 -0.00016 0.72762 A31 2.08561 -0.00063 -0.01408 0.00167 -0.01244 2.07317 A32 2.07678 -0.00029 0.00140 0.00011 0.00149 2.07827 A33 2.19933 0.00066 -0.00824 -0.00589 -0.01427 2.18507 A34 1.99863 -0.00009 0.00369 -0.00129 0.00214 2.00077 A35 2.11955 0.00121 0.01363 0.00074 0.01396 2.13350 A36 1.41886 0.00073 0.02106 0.00357 0.02471 1.44357 A37 2.23439 0.00126 0.01344 0.00575 0.01912 2.25351 A38 1.44490 0.00073 0.01762 0.00748 0.02511 1.47001 A39 1.52251 0.00053 0.00722 0.00133 0.00873 1.53125 A40 0.83438 0.00052 -0.00271 -0.00007 -0.00286 0.83153 A41 0.82327 0.00073 0.00058 0.00046 0.00107 0.82434 A42 0.73772 0.00061 -0.00298 -0.00100 -0.00404 0.73368 A43 0.75107 0.00016 0.00092 0.00187 0.00279 0.75387 A44 0.74888 0.00040 -0.00075 0.00232 0.00158 0.75046 A45 2.10968 0.00043 0.01075 0.00515 0.01582 2.12549 A46 0.89838 0.00050 0.00422 0.00039 0.00464 0.90303 A47 0.99702 0.00035 -0.00101 0.00081 -0.00024 0.99678 A48 1.87312 0.00032 0.01091 0.00476 0.01558 1.88870 A49 1.67836 -0.00036 0.00280 0.00224 0.00493 1.68328 A50 1.00784 0.00049 0.00165 0.00066 0.00229 1.01013 A51 0.93201 0.00024 -0.00411 0.00017 -0.00401 0.92801 A52 1.49005 0.00023 0.01024 0.00374 0.01391 1.50396 A53 1.85621 -0.00037 0.00276 0.00463 0.00731 1.86352 A54 1.90104 0.00025 0.00579 0.00159 0.00720 1.90824 A55 1.69397 0.00071 0.00755 0.00491 0.01252 1.70649 A56 1.52326 0.00003 0.00566 0.00047 0.00616 1.52943 A57 1.88671 0.00067 0.00240 0.00564 0.00800 1.89471 A58 2.05707 0.00011 0.00409 0.00309 0.00687 2.06395 A59 2.05120 0.00000 0.00178 0.00232 0.00398 2.05518 A60 2.12710 -0.00003 0.00021 -0.00096 -0.00102 2.12608 A61 0.81658 -0.00014 -0.00171 -0.00077 -0.00249 0.81409 A62 0.82125 0.00004 -0.00112 0.00012 -0.00102 0.82023 A63 2.22040 0.00025 0.00529 0.00081 0.00608 2.22648 A64 0.72911 -0.00010 -0.00117 -0.00073 -0.00194 0.72717 A65 2.17096 -0.00056 -0.00767 -0.00654 -0.01425 2.15672 A66 1.47604 0.00035 0.00820 0.00099 0.00918 1.48522 A67 1.38283 0.00027 0.01099 0.00055 0.01153 1.39435 A68 1.47630 0.00018 0.00416 0.00092 0.00508 1.48138 A69 2.04379 0.00019 0.00879 0.00035 0.00905 2.05284 A70 2.10389 -0.00006 -0.00314 0.00088 -0.00224 2.10165 A71 2.10271 -0.00010 -0.00874 0.00245 -0.00626 2.09646 A72 2.00600 0.00018 0.00895 -0.00146 0.00739 2.01339 A73 0.83240 0.00066 -0.00224 0.00103 -0.00126 0.83114 A74 0.82603 0.00073 0.00163 0.00026 0.00190 0.82793 A75 2.25291 0.00116 0.01179 0.00372 0.01543 2.26834 A76 0.73756 0.00061 -0.00236 -0.00115 -0.00353 0.73403 A77 2.08959 0.00154 0.02094 0.00397 0.02468 2.11427 A78 1.46528 0.00050 0.01512 0.00447 0.01957 1.48485 A79 2.20936 0.00067 -0.00621 -0.00580 -0.01218 2.19717 A80 1.39144 0.00106 0.02719 0.00679 0.03411 1.42555 A81 1.53546 0.00044 0.00560 -0.00050 0.00525 1.54071 A82 2.08817 -0.00087 -0.01235 -0.00063 -0.01304 2.07512 A83 2.07820 -0.00033 -0.00233 0.00071 -0.00165 2.07655 A84 1.99527 0.00012 0.00242 -0.00002 0.00192 1.99719 D1 -0.26661 0.00045 0.00582 0.00728 0.01312 -0.25349 D2 -3.01226 0.00064 0.02354 0.00611 0.02962 -2.98265 D3 1.53338 0.00075 0.02151 0.00942 0.03091 1.56429 D4 -3.05072 0.00004 -0.01583 -0.01000 -0.02581 -3.07653 D5 0.48681 0.00023 0.00189 -0.01117 -0.00931 0.47750 D6 -1.25072 0.00034 -0.00014 -0.00785 -0.00802 -1.25875 D7 -2.24857 -0.00057 -0.01062 -0.00215 -0.01268 -2.26125 D8 1.28896 -0.00038 0.00710 -0.00333 0.00381 1.29277 D9 -0.44858 -0.00027 0.00507 -0.00001 0.00510 -0.44348 D10 -1.91492 -0.00021 -0.00635 -0.00038 -0.00674 -1.92166 D11 1.62261 -0.00002 0.01137 -0.00155 0.00976 1.63236 D12 -0.11493 0.00010 0.00934 0.00176 0.01105 -0.10388 D13 2.91814 -0.00130 -0.02462 -0.00543 -0.03012 2.88802 D14 0.31516 0.00077 -0.00721 -0.00604 -0.01330 0.30186 D15 -1.59676 -0.00031 -0.01243 -0.00315 -0.01571 -1.61247 D16 -0.57931 -0.00087 -0.00315 0.01170 0.00850 -0.57081 D17 3.10090 0.00119 0.01425 0.01109 0.02532 3.12622 D18 1.18898 0.00012 0.00903 0.01398 0.02291 1.21189 D19 -1.43193 -0.00088 -0.00415 0.00632 0.00213 -1.42980 D20 2.24828 0.00118 0.01325 0.00571 0.01894 2.26723 D21 0.33636 0.00011 0.00803 0.00860 0.01654 0.35290 D22 -1.78012 -0.00096 -0.00592 0.00675 0.00081 -1.77932 D23 1.90009 0.00111 0.01148 0.00614 0.01762 1.91771 D24 -0.01183 0.00003 0.00626 0.00902 0.01521 0.00338 D25 -2.42707 -0.00008 -0.00193 -0.00166 -0.00360 -2.43067 D26 2.41662 0.00003 0.00540 0.00200 0.00745 2.42407 D27 -3.10618 -0.00002 -0.00547 -0.00348 -0.00901 -3.11519 D28 -1.73621 -0.00026 -0.00493 -0.00097 -0.00593 -1.74213 D29 3.10748 -0.00014 0.00240 0.00268 0.00513 3.11261 D30 -2.41532 -0.00020 -0.00847 -0.00279 -0.01133 -2.42664 D31 3.08880 0.00003 0.00857 0.00465 0.01323 3.10203 D32 1.64930 0.00014 0.01590 0.00831 0.02428 1.67358 D33 2.40969 0.00008 0.00503 0.00283 0.00783 2.41751 D34 -1.48148 0.00013 0.00649 0.00139 0.00792 -1.47356 D35 -2.50136 0.00024 0.00672 0.00213 0.00894 -2.49241 D36 -1.98344 0.00019 0.00054 0.00308 0.00367 -1.97977 D37 2.69707 0.00006 -0.00196 -0.00547 -0.00756 2.68951 D38 1.67719 0.00017 -0.00172 -0.00473 -0.00654 1.67066 D39 2.19511 0.00012 -0.00791 -0.00378 -0.01181 2.18330 D40 3.06534 -0.00019 0.00272 0.00010 0.00284 3.06818 D41 2.04546 -0.00009 0.00295 0.00084 0.00386 2.04932 D42 2.56338 -0.00014 -0.00323 0.00180 -0.00142 2.56197 D43 -2.76739 0.00001 0.00477 0.00171 0.00642 -2.76097 D44 2.49592 0.00012 0.00501 0.00245 0.00744 2.50336 D45 3.01384 0.00007 -0.00118 0.00340 0.00216 3.01600 D46 2.46935 -0.00016 -0.00429 -0.00140 -0.00577 2.46358 D47 1.44783 -0.00033 -0.00124 0.00094 -0.00035 1.44748 D48 2.07343 -0.00020 -0.01186 -0.00991 -0.02178 2.05165 D49 -1.68182 0.00040 0.00335 0.00497 0.00827 -1.67355 D50 -2.70333 0.00024 0.00641 0.00731 0.01369 -2.68964 D51 -2.07774 0.00036 -0.00421 -0.00354 -0.00774 -2.08548 D52 -2.13188 0.00023 0.00678 0.00446 0.01124 -2.12064 D53 3.12979 0.00006 0.00984 0.00680 0.01666 -3.13673 D54 -2.52780 0.00018 -0.00078 -0.00404 -0.00477 -2.53257 D55 -2.58550 0.00028 0.00529 0.00419 0.00951 -2.57599 D56 2.67618 0.00012 0.00835 0.00653 0.01493 2.69111 D57 -2.98141 0.00024 -0.00228 -0.00432 -0.00650 -2.98791 D58 2.55599 -0.00010 -0.00207 0.00287 0.00081 2.55681 D59 3.00685 0.00010 -0.00074 0.00400 0.00322 3.01007 D60 -1.96942 0.00007 -0.00214 0.00141 -0.00072 -1.97014 D61 2.19543 0.00012 -0.00868 -0.00360 -0.01240 2.18303 D62 3.06368 -0.00014 0.00271 0.00044 0.00319 3.06686 D63 -2.76866 0.00005 0.00404 0.00157 0.00560 -2.76306 D64 -1.46174 0.00002 0.00263 -0.00102 0.00165 -1.46009 D65 2.70312 0.00008 -0.00391 -0.00603 -0.01003 2.69309 D66 2.04192 -0.00007 0.00105 0.00259 0.00369 2.04562 D67 2.49278 0.00012 0.00237 0.00372 0.00610 2.49888 D68 -2.48349 0.00009 0.00097 0.00114 0.00216 -2.48133 D69 1.68136 0.00015 -0.00557 -0.00388 -0.00952 1.67184 D70 -2.03855 -0.00009 -0.00447 0.00135 -0.00317 -2.04173 D71 -0.92958 -0.00004 0.00244 -0.00218 0.00031 -0.92926 D72 -2.52589 0.00018 -0.00179 -0.00231 -0.00411 -2.52999 D73 -2.97837 0.00022 -0.00273 -0.00333 -0.00607 -2.98444 D74 2.05675 -0.00016 -0.01261 -0.00738 -0.02004 2.03671 D75 -2.08491 0.00040 -0.00232 -0.00095 -0.00330 -2.08821 D76 -2.13331 0.00031 0.00778 0.00616 0.01390 -2.11941 D77 -2.58579 0.00034 0.00684 0.00514 0.01194 -2.57386 D78 2.44933 -0.00004 -0.00304 0.00109 -0.00204 2.44729 D79 -1.69233 0.00052 0.00725 0.00752 0.01470 -1.67763 D80 3.12780 0.00007 0.01093 0.00781 0.01879 -3.13660 D81 2.67532 0.00010 0.00999 0.00679 0.01682 2.69215 D82 1.42726 -0.00028 0.00011 0.00273 0.00285 1.43011 D83 -2.71440 0.00028 0.01040 0.00916 0.01959 -2.69481 D84 1.97487 0.00057 0.00959 0.00560 0.01548 1.99035 D85 0.96151 -0.00103 -0.01771 -0.00421 -0.02208 0.93943 D86 -0.43749 -0.00028 0.00209 -0.00056 0.00149 -0.43600 D87 -2.28243 -0.00027 -0.00091 0.00250 0.00155 -2.28088 D88 1.27379 -0.00037 0.00533 -0.00241 0.00293 1.27672 D89 -0.10391 0.00006 0.00572 0.00076 0.00644 -0.09747 D90 -1.94885 0.00007 0.00272 0.00381 0.00651 -1.94235 D91 1.60737 -0.00002 0.00895 -0.00109 0.00789 1.61525 D92 1.58339 0.00053 0.01543 0.00574 0.02123 1.60462 D93 -0.26155 0.00053 0.01243 0.00879 0.02129 -0.24026 D94 -2.98852 0.00044 0.01867 0.00389 0.02267 -2.96585 D95 -1.22271 0.00026 -0.00516 -0.00987 -0.01502 -1.23773 D96 -3.06765 0.00026 -0.00816 -0.00681 -0.01496 -3.08261 D97 0.48857 0.00017 -0.00192 -0.01172 -0.01358 0.47499 D98 0.32270 0.00018 0.01319 0.00991 0.02298 0.34569 D99 -1.41567 -0.00107 -0.01091 0.00483 -0.00601 -1.42168 D100 2.26428 0.00110 0.01388 0.00473 0.01861 2.28289 D101 -0.02407 0.00008 0.01211 0.00979 0.02178 -0.00229 D102 -1.76244 -0.00116 -0.01199 0.00470 -0.00721 -1.76966 D103 1.91751 0.00101 0.01280 0.00461 0.01741 1.93491 D104 -1.65303 0.00002 -0.00195 0.00215 0.00009 -1.65294 D105 2.89179 -0.00122 -0.02605 -0.00294 -0.02891 2.86288 D106 0.28855 0.00095 -0.00125 -0.00303 -0.00429 0.28427 D107 1.15415 0.00031 0.01901 0.01784 0.03670 1.19085 D108 -0.58422 -0.00094 -0.00509 0.01276 0.00770 -0.57652 D109 3.09573 0.00124 0.01971 0.01266 0.03232 3.12805 Item Value Threshold Converged? Maximum Force 0.000849 0.000450 NO RMS Force 0.000261 0.000300 YES Maximum Displacement 0.040412 0.001800 NO RMS Displacement 0.007418 0.001200 NO Predicted change in Energy=-3.400218D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.540386 3.434825 -0.947516 2 1 0 0.582391 3.481468 -2.022060 3 6 0 -0.691491 3.436880 -0.351469 4 1 0 -1.565539 3.714454 -0.910634 5 1 0 -0.774989 3.538666 0.713637 6 6 0 1.689208 3.005616 -0.271631 7 1 0 1.758719 3.171813 0.787688 8 1 0 2.631543 3.009723 -0.788574 9 6 0 0.060894 0.861785 0.374893 10 1 0 -0.011547 0.779535 1.445381 11 6 0 -1.049581 1.256153 -0.321292 12 1 0 -2.013817 1.263557 0.151856 13 1 0 -1.063745 1.194053 -1.392668 14 6 0 1.341875 0.906751 -0.190798 15 1 0 1.450628 0.728134 -1.245175 16 1 0 2.184015 0.597760 0.401701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076375 0.000000 3 C 1.368502 2.101342 0.000000 4 H 2.124729 2.429641 1.074091 0.000000 5 H 2.121421 3.054470 1.073212 1.814973 0.000000 6 C 1.400297 2.124966 2.420762 3.391777 2.706872 7 H 2.136456 3.061751 2.715045 3.772194 2.561198 8 H 2.139839 2.437838 3.378769 4.257586 3.760436 9 C 2.932441 3.588883 2.779353 3.526413 2.824737 10 H 3.616788 4.435803 3.279097 4.071787 2.954843 11 C 2.768892 3.241600 2.210138 2.580074 2.521180 12 H 3.528028 4.047880 2.593302 2.708641 2.650739 13 H 2.791497 2.887588 2.500588 2.614685 3.164982 14 C 2.757928 3.249539 3.249915 4.105414 3.496583 15 H 2.871118 2.989688 3.567169 4.257616 4.085267 16 H 3.545538 4.093359 4.110523 5.049273 4.183531 6 7 8 9 10 6 C 0.000000 7 H 1.074528 0.000000 8 H 1.074822 1.809060 0.000000 9 C 2.768648 2.896418 3.546198 0.000000 10 H 3.285747 3.047850 4.117064 1.076085 0.000000 11 C 3.250239 3.575771 4.104148 1.368705 2.103762 12 H 4.114183 4.275248 5.051027 2.124993 2.432400 13 H 3.480982 4.078209 4.161339 2.121200 3.055074 14 C 2.128946 2.502339 2.538321 1.401049 2.127208 15 H 2.488299 3.193590 2.609346 2.138654 3.062628 16 H 2.548722 2.637349 2.726646 2.139642 2.437786 11 12 13 14 15 11 C 0.000000 12 H 1.074093 0.000000 13 H 1.073268 1.814669 0.000000 14 C 2.420366 3.391960 2.704449 0.000000 15 H 2.717243 3.773693 2.561427 1.074916 0.000000 16 H 3.378216 4.257640 3.758095 1.075049 1.807500 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 1.431183 -0.014812 0.303752 2 1 0 1.759467 -0.027648 1.328764 3 6 0 1.073593 -1.203766 -0.271849 4 1 0 1.335690 -2.134635 0.195550 5 1 0 0.882057 -1.256212 -1.326527 6 6 0 1.040648 1.216517 -0.236750 7 1 0 0.937482 1.304276 -1.302707 8 1 0 1.335309 2.122449 0.260950 9 6 0 -1.438381 -0.014657 -0.300248 10 1 0 -1.804595 -0.026257 -1.312034 11 6 0 -1.069361 -1.203438 0.268944 12 1 0 -1.345445 -2.134725 -0.189485 13 1 0 -0.854770 -1.253959 1.319326 14 6 0 -1.035656 1.216437 0.233753 15 1 0 -0.915778 1.306654 1.298147 16 1 0 -1.341573 2.122368 -0.257605 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5495096 3.7257077 2.3517770 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.2267759454 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) = -231.617098313 A.U. after 11 cycles Convg = 0.5475D-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 -0.000305323 -0.002214742 -0.000347808 2 1 0.000370349 0.001264657 0.000156280 3 6 0.002015127 0.001513794 -0.001062641 4 1 -0.000027393 0.000373505 0.000209987 5 1 -0.000484758 -0.000981144 -0.000431831 6 6 -0.005280246 -0.020859558 0.000244951 7 1 0.000092446 -0.000814685 -0.000204831 8 1 0.000225385 0.000950090 0.000432005 9 6 0.000737159 0.001950004 -0.000291920 10 1 0.000046865 -0.000257100 -0.000071298 11 6 0.001370522 -0.002203491 0.000982247 12 1 -0.000145142 -0.000006684 -0.000148786 13 1 -0.000378051 0.000524392 0.000652652 14 6 0.001850247 0.020829456 -0.000329824 15 1 -0.000076523 0.000499398 0.000576427 16 1 -0.000010662 -0.000567894 -0.000365610 ------------------------------------------------------------------- Cartesian Forces: Max 0.020859558 RMS 0.004407331 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004339247 RMS 0.000658609 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= -3.95D-04 DEPred=-3.40D-04 R= 1.16D+00 SS= 1.41D+00 RLast= 1.97D-01 DXNew= 2.4000D+00 5.8986D-01 Trust test= 1.16D+00 RLast= 1.97D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.01112 0.01393 0.01817 0.02196 0.02497 Eigenvalues --- 0.02989 0.03412 0.03868 0.04034 0.04106 Eigenvalues --- 0.04346 0.04653 0.04819 0.05297 0.05466 Eigenvalues --- 0.05618 0.05874 0.06069 0.06401 0.06575 Eigenvalues --- 0.07200 0.07543 0.09400 0.09768 0.09838 Eigenvalues --- 0.11187 0.25569 0.25831 0.25995 0.26186 Eigenvalues --- 0.27492 0.27815 0.29123 0.29752 0.31979 Eigenvalues --- 0.32258 0.33145 0.36508 0.36527 0.41355 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-2.43254939D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.61471 -1.40966 0.79495 Iteration 1 RMS(Cart)= 0.00323673 RMS(Int)= 0.00003583 Iteration 2 RMS(Cart)= 0.00001250 RMS(Int)= 0.00003112 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003112 Iteration 1 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000370 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03405 -0.00009 -0.00009 -0.00031 -0.00040 2.03366 R2 2.58609 -0.00077 -0.00328 0.00085 -0.00241 2.58368 R3 2.64618 0.00024 -0.00159 0.00007 -0.00151 2.64467 R4 5.54151 -0.00059 -0.01335 0.00463 -0.00870 5.53281 R5 5.23245 -0.00033 -0.00478 0.00419 -0.00061 5.23184 R6 5.27517 -0.00040 -0.00311 0.00220 -0.00090 5.27427 R7 5.21173 -0.00220 -0.00932 0.00254 -0.00678 5.20495 R8 5.42563 -0.00094 -0.00876 -0.00242 -0.01117 5.41446 R9 2.02974 -0.00021 -0.00031 0.00009 -0.00023 2.02951 R10 2.02808 -0.00003 -0.00065 0.00025 -0.00042 2.02766 R11 5.25222 -0.00038 -0.00965 0.00303 -0.00663 5.24559 R12 4.17656 0.00047 0.00003 0.00000 0.00002 4.17658 R13 4.90063 0.00049 0.00163 0.00206 0.00369 4.90433 R14 4.72543 0.00002 0.00115 -0.00427 -0.00311 4.72231 R15 4.87563 0.00059 0.00499 0.00515 0.01014 4.88577 R16 5.33798 -0.00063 -0.01188 -0.00372 -0.01559 5.32239 R17 4.76434 -0.00009 -0.00193 -0.00838 -0.01034 4.75400 R18 2.03056 0.00076 -0.00012 0.00006 -0.00012 2.03045 R19 2.03112 0.00099 -0.00018 0.00003 -0.00015 2.03097 R20 5.23199 -0.00245 -0.00829 -0.00090 -0.00922 5.22277 R21 4.02313 -0.00434 0.00003 0.00000 0.00001 4.02314 R22 4.70220 -0.00252 0.00667 -0.00148 0.00516 4.70736 R23 4.81639 -0.00246 0.00291 0.00487 0.00780 4.82419 R24 5.47344 -0.00110 -0.01083 -0.00808 -0.01889 5.45455 R25 4.72874 -0.00262 0.00309 -0.00404 -0.00095 4.72779 R26 4.79673 -0.00236 0.00559 0.00619 0.01180 4.80853 R27 2.03351 -0.00005 -0.00024 -0.00004 -0.00029 2.03322 R28 2.58648 -0.00069 -0.00261 0.00020 -0.00240 2.58408 R29 2.64760 0.00017 -0.00172 -0.00001 -0.00169 2.64590 R30 2.02974 -0.00013 -0.00024 0.00011 -0.00013 2.02961 R31 2.02818 -0.00018 -0.00084 0.00044 -0.00044 2.02774 R32 2.03130 0.00050 -0.00040 -0.00005 -0.00054 2.03075 R33 2.03155 0.00099 -0.00027 -0.00015 -0.00043 2.03112 A1 2.05994 0.00017 0.00180 0.00104 0.00284 2.06277 A2 2.05231 0.00015 0.00203 0.00031 0.00236 2.05467 A3 2.08816 0.00037 0.00729 0.00444 0.01173 2.09990 A4 1.85697 0.00033 0.00596 0.00545 0.01142 1.86839 A5 1.46863 0.00034 0.00590 0.00559 0.01145 1.48009 A6 1.87789 0.00034 0.00427 0.00283 0.00711 1.88500 A7 1.49571 0.00015 0.00383 0.00276 0.00654 1.50225 A8 2.12791 -0.00039 -0.00054 -0.00081 -0.00139 2.12653 A9 1.71476 0.00021 0.00190 -0.00079 0.00111 1.71587 A10 1.90917 0.00030 0.00075 -0.00175 -0.00096 1.90821 A11 1.69185 -0.00084 0.00191 -0.00225 -0.00034 1.69151 A12 1.87798 -0.00075 0.00270 -0.00149 0.00122 1.87920 A13 0.75775 0.00002 0.00089 -0.00041 0.00048 0.75824 A14 0.75452 0.00020 0.00088 -0.00037 0.00056 0.75508 A15 0.90658 0.00005 0.00031 -0.00067 -0.00037 0.90622 A16 1.00477 0.00005 -0.00085 -0.00067 -0.00149 1.00328 A17 1.01801 0.00017 -0.00017 -0.00055 -0.00071 1.01731 A18 0.93838 0.00011 -0.00172 -0.00059 -0.00229 0.93610 A19 2.10152 -0.00005 -0.00029 0.00181 0.00152 2.10304 A20 2.09721 0.00043 0.00037 -0.00038 0.00002 2.09723 A21 2.14393 -0.00021 -0.00165 0.00156 -0.00009 2.14384 A22 2.01400 -0.00027 -0.00046 -0.00152 -0.00187 2.01214 A23 2.20903 0.00007 0.00382 0.00255 0.00637 2.21539 A24 1.47332 0.00016 0.00291 0.00201 0.00492 1.47824 A25 1.46448 0.00009 0.00307 0.00262 0.00567 1.47014 A26 1.41739 -0.00030 -0.00072 -0.00415 -0.00489 1.41250 A27 2.07913 -0.00035 -0.00128 -0.00428 -0.00554 2.07359 A28 0.81048 -0.00015 0.00038 -0.00001 0.00036 0.81084 A29 0.82046 -0.00002 0.00052 0.00006 0.00059 0.82105 A30 0.72762 -0.00018 -0.00049 -0.00020 -0.00068 0.72694 A31 2.07317 0.00016 -0.00018 -0.00019 -0.00032 2.07285 A32 2.07827 -0.00056 0.00017 0.00053 0.00070 2.07897 A33 2.18507 0.00111 -0.00440 0.00070 -0.00374 2.18132 A34 2.00077 -0.00058 -0.00064 -0.00176 -0.00229 1.99847 A35 2.13350 0.00081 0.00135 -0.00180 -0.00036 2.13314 A36 1.44357 0.00012 0.00402 0.00004 0.00403 1.44760 A37 2.25351 0.00085 0.00462 0.00409 0.00871 2.26221 A38 1.47001 0.00032 0.00609 0.00546 0.01154 1.48155 A39 1.53125 0.00039 0.00154 0.00122 0.00278 1.53403 A40 0.83153 0.00054 -0.00032 0.00000 -0.00027 0.83126 A41 0.82434 0.00051 0.00035 -0.00001 0.00035 0.82469 A42 0.73368 0.00059 -0.00091 -0.00066 -0.00154 0.73215 A43 0.75387 0.00004 0.00123 -0.00003 0.00122 0.75509 A44 0.75046 0.00032 0.00137 0.00019 0.00159 0.75205 A45 2.12549 0.00016 0.00402 0.00120 0.00522 2.13072 A46 0.90303 0.00006 0.00062 -0.00025 0.00037 0.90339 A47 0.99678 0.00018 0.00039 0.00024 0.00066 0.99744 A48 1.88870 0.00016 0.00379 0.00232 0.00610 1.89480 A49 1.68328 -0.00076 0.00155 -0.00075 0.00080 1.68409 A50 1.01013 0.00020 0.00053 0.00015 0.00070 1.01082 A51 0.92801 0.00022 -0.00028 0.00038 0.00013 0.92813 A52 1.50396 0.00012 0.00312 0.00216 0.00526 1.50922 A53 1.86352 -0.00064 0.00303 0.00036 0.00341 1.86693 A54 1.90824 0.00014 0.00135 0.00047 0.00183 1.91008 A55 1.70649 0.00025 0.00369 -0.00022 0.00347 1.70996 A56 1.52943 -0.00011 0.00078 0.00000 0.00073 1.53016 A57 1.89471 0.00045 0.00365 -0.00052 0.00316 1.89787 A58 2.06395 0.00013 0.00206 0.00007 0.00215 2.06610 A59 2.05518 0.00011 0.00150 0.00040 0.00192 2.05710 A60 2.12608 -0.00034 -0.00074 -0.00029 -0.00106 2.12502 A61 0.81409 -0.00021 -0.00063 -0.00016 -0.00078 0.81331 A62 0.82023 -0.00001 -0.00003 0.00021 0.00019 0.82042 A63 2.22648 -0.00004 0.00093 0.00075 0.00169 2.22817 A64 0.72717 -0.00016 -0.00057 -0.00013 -0.00069 0.72647 A65 2.15672 -0.00029 -0.00469 0.00080 -0.00389 2.15283 A66 1.48522 0.00010 0.00129 0.00054 0.00185 1.48707 A67 1.39435 -0.00019 0.00126 -0.00184 -0.00059 1.39377 A68 1.48138 -0.00001 0.00092 0.00075 0.00166 1.48305 A69 2.05284 -0.00019 0.00090 -0.00154 -0.00060 2.05224 A70 2.10165 -0.00001 0.00029 0.00156 0.00183 2.10348 A71 2.09646 0.00042 0.00079 0.00004 0.00085 2.09731 A72 2.01339 -0.00030 -0.00021 -0.00174 -0.00191 2.01148 A73 0.83114 0.00065 0.00041 -0.00004 0.00041 0.83155 A74 0.82793 0.00048 0.00031 -0.00054 -0.00024 0.82768 A75 2.26834 0.00078 0.00323 0.00282 0.00603 2.27437 A76 0.73403 0.00059 -0.00092 -0.00063 -0.00154 0.73249 A77 2.11427 0.00101 0.00406 0.00009 0.00418 2.11845 A78 1.48485 0.00014 0.00401 0.00431 0.00832 1.49318 A79 2.19717 0.00101 -0.00420 -0.00109 -0.00534 2.19184 A80 1.42555 0.00033 0.00654 0.00182 0.00831 1.43386 A81 1.54071 0.00034 0.00025 0.00061 0.00090 1.54161 A82 2.07512 -0.00010 -0.00147 -0.00072 -0.00210 2.07302 A83 2.07655 -0.00051 0.00022 0.00102 0.00125 2.07780 A84 1.99719 -0.00036 -0.00011 -0.00124 -0.00117 1.99602 D1 -0.25349 0.00037 0.00498 0.00069 0.00567 -0.24782 D2 -2.98265 0.00016 0.00572 0.00128 0.00703 -2.97562 D3 1.56429 0.00039 0.00759 0.00621 0.01381 1.57810 D4 -3.07653 0.00059 -0.00747 -0.00133 -0.00882 -3.08534 D5 0.47750 0.00038 -0.00672 -0.00074 -0.00746 0.47005 D6 -1.25875 0.00061 -0.00485 0.00419 -0.00067 -1.25942 D7 -2.26125 -0.00024 -0.00216 -0.00263 -0.00482 -2.26607 D8 1.29277 -0.00046 -0.00142 -0.00204 -0.00346 1.28931 D9 -0.44348 -0.00022 0.00045 0.00289 0.00333 -0.44015 D10 -1.92166 -0.00005 -0.00078 -0.00205 -0.00282 -1.92448 D11 1.63236 -0.00026 -0.00003 -0.00147 -0.00146 1.63091 D12 -0.10388 -0.00003 0.00183 0.00346 0.00533 -0.09856 D13 2.88802 -0.00097 -0.00546 -0.00119 -0.00666 2.88136 D14 0.30186 0.00111 -0.00435 0.00211 -0.00225 0.29960 D15 -1.61247 0.00012 -0.00306 -0.00079 -0.00389 -1.61636 D16 -0.57081 -0.00119 0.00690 0.00096 0.00785 -0.56296 D17 3.12622 0.00089 0.00800 0.00426 0.01225 3.13847 D18 1.21189 -0.00009 0.00929 0.00135 0.01062 1.22251 D19 -1.42980 -0.00104 0.00351 0.00397 0.00748 -1.42232 D20 2.26723 0.00104 0.00461 0.00727 0.01188 2.27911 D21 0.35290 0.00005 0.00591 0.00437 0.01025 0.36315 D22 -1.77932 -0.00092 0.00364 0.00471 0.00834 -1.77098 D23 1.91771 0.00116 0.00474 0.00801 0.01275 1.93046 D24 0.00338 0.00017 0.00603 0.00510 0.01111 0.01449 D25 -2.43067 -0.00004 -0.00119 -0.00035 -0.00155 -2.43222 D26 2.42407 -0.00009 0.00172 -0.00087 0.00083 2.42489 D27 -3.11519 -0.00006 -0.00263 -0.00319 -0.00583 -3.12101 D28 -1.74213 0.00000 -0.00103 0.00294 0.00192 -1.74021 D29 3.11261 -0.00004 0.00188 0.00243 0.00429 3.11690 D30 -2.42664 -0.00001 -0.00247 0.00010 -0.00236 -2.42900 D31 3.10203 0.00001 0.00359 0.00324 0.00684 3.10887 D32 1.67358 -0.00003 0.00649 0.00273 0.00921 1.68280 D33 2.41751 0.00000 0.00214 0.00040 0.00256 2.42007 D34 -1.47356 0.00002 0.00143 0.00082 0.00224 -1.47132 D35 -2.49241 0.00013 0.00193 0.00105 0.00296 -2.48945 D36 -1.97977 0.00021 0.00197 0.00191 0.00388 -1.97589 D37 2.68951 0.00010 -0.00361 -0.00033 -0.00394 2.68557 D38 1.67066 0.00021 -0.00310 -0.00010 -0.00322 1.66744 D39 2.18330 0.00029 -0.00307 0.00076 -0.00230 2.18100 D40 3.06818 -0.00017 0.00030 0.00136 0.00167 3.06985 D41 2.04932 -0.00006 0.00081 0.00159 0.00240 2.05172 D42 2.56197 0.00002 0.00084 0.00245 0.00331 2.56528 D43 -2.76097 0.00005 0.00142 0.00169 0.00315 -2.75782 D44 2.50336 0.00017 0.00192 0.00191 0.00387 2.50723 D45 3.01600 0.00024 0.00196 0.00278 0.00479 3.02079 D46 2.46358 -0.00009 -0.00127 -0.00097 -0.00220 2.46138 D47 1.44748 -0.00037 0.00044 -0.00035 0.00013 1.44761 D48 2.05165 -0.00015 -0.00710 -0.00794 -0.01507 2.03657 D49 -1.67355 0.00033 0.00331 0.00090 0.00423 -1.66932 D50 -2.68964 0.00005 0.00502 0.00152 0.00656 -2.68309 D51 -2.08548 0.00026 -0.00252 -0.00608 -0.00865 -2.09412 D52 -2.12064 0.00010 0.00331 0.00379 0.00712 -2.11352 D53 -3.13673 -0.00018 0.00502 0.00441 0.00945 -3.12728 D54 -2.53257 0.00004 -0.00252 -0.00318 -0.00575 -2.53832 D55 -2.57599 0.00019 0.00304 0.00383 0.00686 -2.56912 D56 2.69111 -0.00009 0.00475 0.00445 0.00919 2.70030 D57 -2.98791 0.00013 -0.00279 -0.00315 -0.00601 -2.99393 D58 2.55681 0.00003 0.00159 0.00300 0.00463 2.56143 D59 3.01007 0.00027 0.00237 0.00348 0.00590 3.01597 D60 -1.97014 0.00010 0.00069 0.00184 0.00255 -1.96760 D61 2.18303 0.00027 -0.00302 0.00096 -0.00204 2.18099 D62 3.06686 -0.00014 0.00052 0.00165 0.00217 3.06904 D63 -2.76306 0.00010 0.00130 0.00213 0.00345 -2.75961 D64 -1.46009 -0.00007 -0.00038 0.00049 0.00009 -1.46000 D65 2.69309 0.00010 -0.00409 -0.00039 -0.00450 2.68859 D66 2.04562 0.00003 0.00171 0.00198 0.00369 2.04930 D67 2.49888 0.00027 0.00249 0.00246 0.00496 2.50384 D68 -2.48133 0.00010 0.00081 0.00082 0.00161 -2.47973 D69 1.67184 0.00027 -0.00290 -0.00006 -0.00298 1.66886 D70 -2.04173 0.00022 0.00042 0.00173 0.00218 -2.03955 D71 -0.92926 -0.00032 -0.00110 -0.00252 -0.00365 -0.93291 D72 -2.52999 0.00007 -0.00157 -0.00340 -0.00502 -2.53501 D73 -2.98444 0.00012 -0.00228 -0.00344 -0.00576 -2.99020 D74 2.03671 -0.00004 -0.00563 -0.00599 -0.01164 2.02507 D75 -2.08821 0.00029 -0.00080 -0.00583 -0.00667 -2.09488 D76 -2.11941 0.00015 0.00442 0.00337 0.00781 -2.11161 D77 -2.57386 0.00020 0.00371 0.00333 0.00706 -2.56680 D78 2.44729 0.00004 0.00036 0.00077 0.00118 2.44847 D79 -1.67763 0.00037 0.00519 0.00093 0.00615 -1.67148 D80 -3.13660 -0.00017 0.00575 0.00432 0.01007 -3.12653 D81 2.69215 -0.00012 0.00504 0.00428 0.00932 2.70146 D82 1.43011 -0.00029 0.00169 0.00173 0.00344 1.43355 D83 -2.69481 0.00004 0.00652 0.00188 0.00841 -2.68640 D84 1.99035 0.00030 0.00443 0.00411 0.00847 1.99881 D85 0.93943 -0.00050 -0.00418 -0.00166 -0.00577 0.93366 D86 -0.43600 -0.00020 -0.00020 0.00204 0.00185 -0.43415 D87 -2.28088 -0.00011 0.00143 -0.00071 0.00073 -2.28015 D88 1.27672 -0.00035 -0.00103 0.00007 -0.00096 1.27575 D89 -0.09747 0.00000 0.00093 0.00276 0.00372 -0.09375 D90 -1.94235 0.00009 0.00256 0.00001 0.00260 -1.93975 D91 1.61525 -0.00015 0.00010 0.00080 0.00091 1.61616 D92 1.60462 0.00019 0.00486 0.00249 0.00735 1.61197 D93 -0.24026 0.00028 0.00649 -0.00026 0.00623 -0.23403 D94 -2.96585 0.00004 0.00403 0.00052 0.00454 -2.96131 D95 -1.23773 0.00052 -0.00650 0.00171 -0.00478 -1.24251 D96 -3.08261 0.00062 -0.00487 -0.00104 -0.00590 -3.08851 D97 0.47499 0.00037 -0.00733 -0.00025 -0.00759 0.46740 D98 0.34569 0.00004 0.00713 0.00467 0.01176 0.35745 D99 -1.42168 -0.00105 0.00209 0.00347 0.00551 -1.41617 D100 2.28289 0.00093 0.00407 0.00565 0.00971 2.29261 D101 -0.00229 0.00011 0.00697 0.00513 0.01208 0.00979 D102 -1.76966 -0.00098 0.00193 0.00394 0.00583 -1.76383 D103 1.93491 0.00100 0.00391 0.00612 0.01004 1.94495 D104 -1.65294 0.00029 0.00109 0.00225 0.00330 -1.64964 D105 2.86288 -0.00081 -0.00395 0.00105 -0.00296 2.85992 D106 0.28427 0.00118 -0.00197 0.00323 0.00125 0.28551 D107 1.19085 -0.00004 0.01247 0.00297 0.01541 1.20626 D108 -0.57652 -0.00114 0.00743 0.00177 0.00915 -0.56737 D109 3.12805 0.00085 0.00941 0.00395 0.01336 3.14141 Item Value Threshold Converged? Maximum Force 0.000893 0.000450 NO RMS Force 0.000193 0.000300 YES Maximum Displacement 0.016416 0.001800 NO RMS Displacement 0.003237 0.001200 NO Predicted change in Energy=-4.064009D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.541198 3.431310 -0.950204 2 1 0 0.587599 3.486694 -2.023940 3 6 0 -0.690100 3.435420 -0.355904 4 1 0 -1.563505 3.717475 -0.913600 5 1 0 -0.774363 3.535134 0.709116 6 6 0 1.687880 3.005703 -0.270072 7 1 0 1.751511 3.170561 0.789763 8 1 0 2.633514 3.017930 -0.780663 9 6 0 0.062593 0.866341 0.377995 10 1 0 -0.007715 0.781374 1.448260 11 6 0 -1.048767 1.254904 -0.317546 12 1 0 -2.013188 1.262011 0.155070 13 1 0 -1.064357 1.190809 -1.388551 14 6 0 1.340526 0.906703 -0.192693 15 1 0 1.441941 0.727658 -1.247437 16 1 0 2.184183 0.591147 0.393744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076164 0.000000 3 C 1.367225 2.101782 0.000000 4 H 2.124384 2.431741 1.073972 0.000000 5 H 2.120100 3.053994 1.072992 1.813616 0.000000 6 C 1.399500 2.125564 2.418019 3.390023 2.702175 7 H 2.135494 3.061300 2.710013 3.766948 2.553323 8 H 2.139489 2.439518 3.376556 4.256995 3.755072 9 C 2.927838 3.593212 2.775846 3.527234 2.816486 10 H 3.616088 4.441771 3.280948 4.076709 2.952504 11 C 2.768571 3.251209 2.210150 2.585439 2.515707 12 H 3.528792 4.057264 2.595258 2.715432 2.647403 13 H 2.791021 2.898925 2.498941 2.618925 3.159140 14 C 2.754340 3.252187 3.247228 4.105307 3.492086 15 H 2.865208 2.990842 3.559833 4.252430 4.077012 16 H 3.545719 4.096153 4.112587 5.052549 4.185632 6 7 8 9 10 6 C 0.000000 7 H 1.074467 0.000000 8 H 1.074744 1.807612 0.000000 9 C 2.763769 2.886422 3.547035 0.000000 10 H 3.282583 3.039196 4.116597 1.075932 0.000000 11 C 3.249121 3.568955 4.108763 1.367435 2.103828 12 H 4.113285 4.268297 5.054768 2.124880 2.434189 13 H 3.481328 4.073523 4.169190 2.120372 3.054771 14 C 2.128954 2.501836 2.544564 1.400152 2.127484 15 H 2.491027 3.195903 2.623561 2.136320 3.061237 16 H 2.552852 2.645263 2.733205 2.139422 2.439797 11 12 13 14 15 11 C 0.000000 12 H 1.074022 0.000000 13 H 1.073034 1.813316 0.000000 14 C 2.417758 3.390366 2.700788 0.000000 15 H 2.710408 3.767025 2.552637 1.074629 0.000000 16 H 3.376163 4.257341 3.753556 1.074822 1.806387 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 1.429201 -0.017672 0.304990 2 1 0 1.767848 -0.028703 1.326423 3 6 0 1.070095 -1.205371 -0.269221 4 1 0 1.334417 -2.137086 0.194953 5 1 0 0.874748 -1.257460 -1.322994 6 6 0 1.043079 1.212316 -0.239656 7 1 0 0.936130 1.295066 -1.305579 8 1 0 1.347529 2.119539 0.249560 9 6 0 -1.434936 -0.009946 -0.302377 10 1 0 -1.804873 -0.017780 -1.312682 11 6 0 -1.074048 -1.199738 0.266863 12 1 0 -1.353469 -2.130330 -0.190790 13 1 0 -0.860239 -1.252156 1.317073 14 6 0 -1.031741 1.217470 0.237355 15 1 0 -0.911574 1.299921 1.302056 16 1 0 -1.340413 2.126636 -0.245740 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5569578 3.7287331 2.3553541 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.3547233006 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) = -231.617189654 A.U. after 11 cycles Convg = 0.3444D-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 0.000058217 -0.000578459 -0.000620598 2 1 0.000284441 0.000822136 0.000073102 3 6 0.000996058 0.001806757 -0.000602038 4 1 -0.000110157 0.000093079 -0.000033649 5 1 -0.000400446 -0.000831293 -0.000304499 6 6 -0.004414182 -0.021300001 0.000429412 7 1 -0.000000997 -0.000817980 -0.000147530 8 1 0.000212769 0.000529279 0.000202234 9 6 0.000457902 0.000222621 0.000087557 10 1 0.000072613 0.000057328 0.000013725 11 6 0.000390009 -0.001869406 0.000555142 12 1 -0.000108733 0.000108279 0.000080732 13 1 -0.000242347 0.000428030 0.000490063 14 6 0.002595335 0.020978187 -0.000441157 15 1 0.000071870 0.000615939 0.000320298 16 1 0.000137648 -0.000264495 -0.000102794 ------------------------------------------------------------------- Cartesian Forces: Max 0.021300001 RMS 0.004410761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004496218 RMS 0.000660412 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= -9.13D-05 DEPred=-4.06D-05 R= 2.25D+00 SS= 1.41D+00 RLast= 8.74D-02 DXNew= 2.4000D+00 2.6206D-01 Trust test= 2.25D+00 RLast= 8.74D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00622 0.01325 0.01816 0.02280 0.02488 Eigenvalues --- 0.03174 0.03483 0.03873 0.04035 0.04194 Eigenvalues --- 0.04329 0.04582 0.04798 0.04837 0.05445 Eigenvalues --- 0.05556 0.05874 0.06078 0.06423 0.06549 Eigenvalues --- 0.07206 0.07431 0.09410 0.09741 0.09804 Eigenvalues --- 0.10833 0.25518 0.25854 0.25983 0.26154 Eigenvalues --- 0.27471 0.27793 0.29097 0.29284 0.31972 Eigenvalues --- 0.32091 0.33031 0.36482 0.36527 0.37640 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-1.56583332D-05. DidBck=F Rises=F RFO-DIIS coefs: 3.43386 -3.49239 2.27047 -1.21194 Iteration 1 RMS(Cart)= 0.00559764 RMS(Int)= 0.00006905 Iteration 2 RMS(Cart)= 0.00002928 RMS(Int)= 0.00005403 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005403 Iteration 1 RMS(Cart)= 0.00000127 RMS(Int)= 0.00000545 Iteration 2 RMS(Cart)= 0.00000100 RMS(Int)= 0.00000588 Iteration 3 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000674 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03366 -0.00002 -0.00080 0.00046 -0.00033 2.03332 R2 2.58368 -0.00015 -0.00079 -0.00050 -0.00128 2.58240 R3 2.64467 0.00077 -0.00192 0.00098 -0.00086 2.64382 R4 5.53281 -0.00031 0.00296 0.00143 0.00432 5.53714 R5 5.23184 -0.00004 0.00640 0.00202 0.00841 5.24025 R6 5.27427 -0.00024 0.00163 0.00238 0.00399 5.27826 R7 5.20495 -0.00195 0.00024 0.00043 0.00058 5.20553 R8 5.41446 -0.00077 -0.01384 -0.00335 -0.01720 5.39726 R9 2.02951 -0.00007 0.00005 0.00024 0.00034 2.02986 R10 2.02766 0.00000 -0.00015 -0.00085 -0.00091 2.02675 R11 5.24559 -0.00006 0.00135 0.00081 0.00213 5.24772 R12 4.17658 0.00041 0.00000 0.00000 0.00000 4.17658 R13 4.90433 0.00040 0.00542 -0.00047 0.00492 4.90924 R14 4.72231 0.00005 -0.01139 -0.00141 -0.01282 4.70950 R15 4.88577 0.00048 0.01402 0.00023 0.01417 4.89994 R16 5.32239 -0.00040 -0.01740 -0.00136 -0.01878 5.30361 R17 4.75400 -0.00005 -0.02300 -0.00394 -0.02696 4.72704 R18 2.03045 0.00081 -0.00034 -0.00044 -0.00068 2.02977 R19 2.03097 0.00115 0.00008 0.00029 0.00045 2.03142 R20 5.22277 -0.00217 -0.00804 -0.00061 -0.00864 5.21413 R21 4.02314 -0.00450 -0.00002 0.00000 -0.00003 4.02311 R22 4.70736 -0.00261 -0.00302 -0.00179 -0.00470 4.70266 R23 4.82419 -0.00262 0.01264 -0.00054 0.01201 4.83620 R24 5.45455 -0.00094 -0.02807 -0.00703 -0.03514 5.41940 R25 4.72779 -0.00271 -0.01048 -0.00331 -0.01372 4.71406 R26 4.80853 -0.00256 0.01739 0.00109 0.01841 4.82694 R27 2.03322 0.00000 -0.00026 0.00018 -0.00009 2.03313 R28 2.58408 -0.00014 -0.00168 0.00041 -0.00129 2.58279 R29 2.64590 0.00070 -0.00227 0.00054 -0.00170 2.64421 R30 2.02961 -0.00004 0.00017 0.00007 0.00027 2.02988 R31 2.02774 -0.00012 0.00005 -0.00113 -0.00103 2.02671 R32 2.03075 0.00070 -0.00097 -0.00004 -0.00090 2.02986 R33 2.03112 0.00119 -0.00048 0.00070 0.00032 2.03144 A1 2.06277 0.00012 0.00359 0.00014 0.00369 2.06646 A2 2.05467 0.00011 0.00199 0.00054 0.00252 2.05719 A3 2.09990 0.00032 0.01420 0.00266 0.01682 2.11672 A4 1.86839 0.00026 0.01597 0.00291 0.01883 1.88721 A5 1.48009 0.00027 0.01617 0.00330 0.01946 1.49955 A6 1.88500 0.00027 0.00877 0.00160 0.01032 1.89532 A7 1.50225 0.00006 0.00815 0.00144 0.00973 1.51198 A8 2.12653 -0.00033 -0.00268 -0.00022 -0.00287 2.12365 A9 1.71587 0.00029 -0.00093 -0.00011 -0.00107 1.71480 A10 1.90821 0.00037 -0.00327 -0.00042 -0.00379 1.90442 A11 1.69151 -0.00078 -0.00455 -0.00081 -0.00537 1.68615 A12 1.87920 -0.00075 -0.00179 -0.00067 -0.00251 1.87669 A13 0.75824 0.00005 -0.00026 -0.00043 -0.00070 0.75753 A14 0.75508 0.00027 -0.00010 0.00034 0.00019 0.75527 A15 0.90622 0.00021 -0.00172 -0.00017 -0.00188 0.90434 A16 1.00328 0.00021 -0.00182 0.00013 -0.00172 1.00156 A17 1.01731 0.00029 -0.00123 -0.00051 -0.00176 1.01555 A18 0.93610 0.00022 -0.00172 -0.00014 -0.00187 0.93422 A19 2.10304 -0.00002 0.00461 -0.00144 0.00307 2.10610 A20 2.09723 0.00027 0.00006 0.00032 0.00031 2.09754 A21 2.14384 -0.00020 0.00272 0.00121 0.00392 2.14776 A22 2.01214 -0.00012 -0.00416 0.00143 -0.00279 2.00935 A23 2.21539 0.00007 0.00751 0.00002 0.00751 2.22290 A24 1.47824 0.00009 0.00551 0.00156 0.00704 1.48529 A25 1.47014 0.00005 0.00719 -0.00085 0.00635 1.47649 A26 1.41250 -0.00024 -0.01122 -0.00309 -0.01427 1.39823 A27 2.07359 -0.00028 -0.01179 -0.00217 -0.01398 2.05961 A28 0.81084 -0.00006 0.00023 -0.00032 -0.00008 0.81076 A29 0.82105 0.00001 0.00067 -0.00017 0.00047 0.82152 A30 0.72694 -0.00010 -0.00090 0.00041 -0.00052 0.72642 A31 2.07285 0.00000 0.00100 -0.00064 0.00036 2.07321 A32 2.07897 -0.00053 0.00126 -0.00018 0.00087 2.07984 A33 2.18132 0.00119 -0.00067 0.00019 -0.00058 2.18074 A34 1.99847 -0.00043 -0.00486 0.00153 -0.00334 1.99514 A35 2.13314 0.00090 -0.00463 -0.00131 -0.00612 2.12702 A36 1.44760 0.00013 0.00069 -0.00103 -0.00027 1.44733 A37 2.26221 0.00084 0.01182 0.00089 0.01262 2.27484 A38 1.48155 0.00021 0.01576 0.00108 0.01688 1.49843 A39 1.53403 0.00029 0.00336 -0.00001 0.00354 1.53757 A40 0.83126 0.00064 0.00017 0.00044 0.00058 0.83183 A41 0.82469 0.00064 0.00018 0.00016 0.00033 0.82502 A42 0.73215 0.00071 -0.00187 0.00061 -0.00128 0.73087 A43 0.75509 0.00008 0.00074 -0.00019 0.00053 0.75561 A44 0.75205 0.00035 0.00160 0.00033 0.00188 0.75393 A45 2.13072 0.00014 0.00466 -0.00002 0.00461 2.13533 A46 0.90339 0.00023 -0.00061 0.00001 -0.00058 0.90281 A47 0.99744 0.00029 0.00103 0.00025 0.00126 0.99870 A48 1.89480 0.00010 0.00717 0.00091 0.00807 1.90287 A49 1.68409 -0.00069 -0.00100 -0.00051 -0.00156 1.68252 A50 1.01082 0.00032 0.00061 0.00019 0.00080 1.01162 A51 0.92813 0.00030 0.00123 0.00036 0.00159 0.92973 A52 1.50922 0.00007 0.00636 0.00101 0.00739 1.51662 A53 1.86693 -0.00064 0.00281 0.00033 0.00306 1.87000 A54 1.91008 0.00010 0.00153 -0.00071 0.00078 1.91086 A55 1.70996 0.00032 0.00130 0.00040 0.00169 1.71165 A56 1.53016 -0.00014 -0.00017 -0.00102 -0.00110 1.52906 A57 1.89787 0.00047 0.00116 0.00016 0.00124 1.89911 A58 2.06610 0.00007 0.00127 0.00032 0.00155 2.06765 A59 2.05710 0.00008 0.00189 0.00019 0.00212 2.05922 A60 2.12502 -0.00028 -0.00134 -0.00044 -0.00177 2.12325 A61 0.81331 -0.00008 -0.00065 -0.00062 -0.00127 0.81203 A62 0.82042 0.00004 0.00064 -0.00014 0.00047 0.82089 A63 2.22817 0.00001 0.00197 -0.00073 0.00121 2.22938 A64 0.72647 -0.00008 -0.00058 0.00049 -0.00013 0.72635 A65 2.15283 -0.00023 -0.00059 0.00029 -0.00031 2.15252 A66 1.48707 0.00005 0.00142 0.00126 0.00266 1.48972 A67 1.39377 -0.00014 -0.00474 -0.00142 -0.00614 1.38763 A68 1.48305 -0.00002 0.00203 -0.00163 0.00041 1.48346 A69 2.05224 -0.00014 -0.00395 -0.00032 -0.00433 2.04791 A70 2.10348 0.00000 0.00428 -0.00151 0.00278 2.10627 A71 2.09731 0.00024 0.00162 -0.00018 0.00140 2.09871 A72 2.01148 -0.00012 -0.00522 0.00194 -0.00332 2.00816 A73 0.83155 0.00070 0.00053 0.00013 0.00065 0.83220 A74 0.82768 0.00061 -0.00129 0.00008 -0.00122 0.82647 A75 2.27437 0.00078 0.00788 -0.00033 0.00746 2.28184 A76 0.73249 0.00069 -0.00193 0.00051 -0.00142 0.73107 A77 2.11845 0.00102 0.00098 -0.00044 0.00043 2.11888 A78 1.49318 0.00009 0.01177 0.00009 0.01188 1.50506 A79 2.19184 0.00109 -0.00512 -0.00047 -0.00569 2.18614 A80 1.43386 0.00027 0.00611 -0.00023 0.00595 1.43981 A81 1.54161 0.00025 0.00117 -0.00088 0.00046 1.54207 A82 2.07302 -0.00016 -0.00129 0.00058 -0.00079 2.07224 A83 2.07780 -0.00048 0.00292 -0.00068 0.00213 2.07993 A84 1.99602 -0.00030 -0.00292 0.00125 -0.00186 1.99417 D1 -0.24782 0.00036 0.00461 0.00314 0.00772 -0.24010 D2 -2.97562 0.00004 0.00479 0.00194 0.00671 -2.96891 D3 1.57810 0.00031 0.01829 0.00512 0.02341 1.60151 D4 -3.08534 0.00072 -0.00694 0.00132 -0.00564 -3.09098 D5 0.47005 0.00041 -0.00677 0.00012 -0.00666 0.46339 D6 -1.25942 0.00068 0.00674 0.00330 0.01005 -1.24937 D7 -2.26607 -0.00021 -0.00689 0.00123 -0.00564 -2.27172 D8 1.28931 -0.00052 -0.00672 0.00002 -0.00665 1.28266 D9 -0.44015 -0.00026 0.00679 0.00320 0.01005 -0.43010 D10 -1.92448 0.00002 -0.00485 0.00159 -0.00335 -1.92783 D11 1.63091 -0.00030 -0.00468 0.00039 -0.00436 1.62655 D12 -0.09856 -0.00003 0.00883 0.00356 0.01234 -0.08621 D13 2.88136 -0.00084 -0.00423 0.00064 -0.00355 2.87780 D14 0.29960 0.00114 0.00277 -0.00123 0.00154 0.30114 D15 -1.61636 0.00020 -0.00289 -0.00121 -0.00405 -1.62041 D16 -0.56296 -0.00120 0.00755 0.00239 0.00994 -0.55302 D17 3.13847 0.00077 0.01454 0.00052 0.01504 -3.12968 D18 1.22251 -0.00016 0.00889 0.00054 0.00944 1.23195 D19 -1.42232 -0.00098 0.01259 0.00377 0.01635 -1.40597 D20 2.27911 0.00100 0.01959 0.00191 0.02144 2.30055 D21 0.36315 0.00007 0.01393 0.00193 0.01585 0.37900 D22 -1.77098 -0.00089 0.01466 0.00436 0.01903 -1.75195 D23 1.93046 0.00109 0.02166 0.00249 0.02412 1.95458 D24 0.01449 0.00015 0.01600 0.00251 0.01853 0.03302 D25 -2.43222 0.00001 -0.00151 0.00056 -0.00098 -2.43320 D26 2.42489 -0.00012 -0.00151 0.00006 -0.00151 2.42338 D27 -3.12101 -0.00004 -0.00908 -0.00180 -0.01093 -3.13194 D28 -1.74021 0.00007 0.00697 0.00201 0.00900 -1.73121 D29 3.11690 -0.00005 0.00697 0.00151 0.00847 3.12537 D30 -2.42900 0.00003 -0.00059 -0.00035 -0.00095 -2.42995 D31 3.10887 0.00000 0.00958 0.00217 0.01176 3.12063 D32 1.68280 -0.00013 0.00958 0.00167 0.01123 1.69402 D33 2.42007 -0.00005 0.00201 -0.00019 0.00181 2.42188 D34 -1.47132 0.00001 0.00232 0.00268 0.00505 -1.46627 D35 -2.48945 0.00011 0.00319 0.00156 0.00483 -2.48462 D36 -1.97589 0.00013 0.00600 -0.00221 0.00381 -1.97207 D37 2.68557 0.00014 -0.00317 0.00147 -0.00170 2.68387 D38 1.66744 0.00024 -0.00230 0.00036 -0.00191 1.66553 D39 2.18100 0.00026 0.00051 -0.00342 -0.00293 2.17807 D40 3.06985 -0.00018 0.00327 0.00282 0.00611 3.07596 D41 2.05172 -0.00008 0.00414 0.00170 0.00589 2.05761 D42 2.56528 -0.00006 0.00695 -0.00207 0.00487 2.57015 D43 -2.75782 0.00002 0.00472 0.00295 0.00762 -2.75020 D44 2.50723 0.00012 0.00559 0.00184 0.00741 2.51464 D45 3.02079 0.00014 0.00841 -0.00194 0.00639 3.02718 D46 2.46138 -0.00005 -0.00271 0.00020 -0.00257 2.45881 D47 1.44761 -0.00038 -0.00032 -0.00044 -0.00078 1.44683 D48 2.03657 -0.00010 -0.02322 -0.00206 -0.02531 2.01127 D49 -1.66932 0.00033 0.00425 0.00092 0.00512 -1.66420 D50 -2.68309 0.00000 0.00664 0.00029 0.00690 -2.67618 D51 -2.09412 0.00028 -0.01626 -0.00134 -0.01762 -2.11174 D52 -2.11352 0.00013 0.01093 0.00272 0.01362 -2.09989 D53 -3.12728 -0.00020 0.01332 0.00208 0.01541 -3.11187 D54 -2.53832 0.00008 -0.00958 0.00046 -0.00912 -2.54744 D55 -2.56912 0.00025 0.01092 0.00298 0.01391 -2.55521 D56 2.70030 -0.00008 0.01332 0.00235 0.01569 2.71599 D57 -2.99393 0.00020 -0.00959 0.00072 -0.00883 -3.00276 D58 2.56143 -0.00005 0.00873 -0.00175 0.00698 2.56842 D59 3.01597 0.00016 0.01036 -0.00145 0.00884 3.02482 D60 -1.96760 0.00006 0.00523 -0.00334 0.00191 -1.96569 D61 2.18099 0.00026 0.00113 -0.00363 -0.00253 2.17846 D62 3.06904 -0.00016 0.00411 0.00266 0.00678 3.07582 D63 -2.75961 0.00005 0.00573 0.00296 0.00864 -2.75097 D64 -1.46000 -0.00005 0.00060 0.00107 0.00170 -1.45829 D65 2.68859 0.00015 -0.00349 0.00078 -0.00273 2.68586 D66 2.04930 -0.00003 0.00591 0.00180 0.00776 2.05706 D67 2.50384 0.00017 0.00754 0.00210 0.00962 2.51346 D68 -2.47973 0.00008 0.00241 0.00021 0.00268 -2.47705 D69 1.66886 0.00027 -0.00169 -0.00008 -0.00176 1.66710 D70 -2.03955 0.00012 0.00504 0.00088 0.00588 -2.03367 D71 -0.93291 -0.00021 -0.00724 -0.00199 -0.00921 -0.94212 D72 -2.53501 0.00010 -0.00932 -0.00022 -0.00962 -2.54463 D73 -2.99020 0.00019 -0.00982 0.00004 -0.00983 -3.00003 D74 2.02507 0.00000 -0.01732 -0.00193 -0.01935 2.00572 D75 -2.09488 0.00029 -0.01463 -0.00165 -0.01638 -2.11126 D76 -2.11161 0.00016 0.01058 0.00253 0.01309 -2.09852 D77 -2.56680 0.00026 0.01008 0.00279 0.01288 -2.55392 D78 2.44847 0.00006 0.00258 0.00081 0.00336 2.45183 D79 -1.67148 0.00035 0.00527 0.00109 0.00632 -1.66516 D80 -3.12653 -0.00021 0.01346 0.00194 0.01541 -3.11113 D81 2.70146 -0.00011 0.01295 0.00221 0.01519 2.71666 D82 1.43355 -0.00031 0.00545 0.00023 0.00568 1.43922 D83 -2.68640 -0.00002 0.00814 0.00051 0.00864 -2.67776 D84 1.99881 0.00030 0.01198 0.00182 0.01387 2.01268 D85 0.93366 -0.00062 -0.00500 -0.00181 -0.00691 0.92675 D86 -0.43415 -0.00025 0.00463 0.00276 0.00738 -0.42678 D87 -2.28015 -0.00014 -0.00059 0.00201 0.00142 -2.27873 D88 1.27575 -0.00042 -0.00113 0.00087 -0.00023 1.27552 D89 -0.09375 -0.00002 0.00686 0.00331 0.01010 -0.08364 D90 -1.93975 0.00009 0.00164 0.00256 0.00415 -1.93559 D91 1.61616 -0.00019 0.00110 0.00142 0.00250 1.61866 D92 1.61197 0.00012 0.00790 0.00230 0.01015 1.62213 D93 -0.23403 0.00024 0.00268 0.00155 0.00420 -0.22982 D94 -2.96131 -0.00005 0.00214 0.00041 0.00255 -2.95876 D95 -1.24251 0.00059 0.00009 0.00200 0.00206 -1.24045 D96 -3.08851 0.00071 -0.00513 0.00124 -0.00389 -3.09240 D97 0.46740 0.00042 -0.00567 0.00011 -0.00555 0.46185 D98 0.35745 0.00005 0.01496 0.00303 0.01792 0.37537 D99 -1.41617 -0.00098 0.01094 0.00320 0.01419 -1.40199 D100 2.29261 0.00090 0.01517 0.00062 0.01576 2.30836 D101 0.00979 0.00010 0.01614 0.00364 0.01976 0.02956 D102 -1.76383 -0.00092 0.01212 0.00381 0.01603 -1.74780 D103 1.94495 0.00095 0.01635 0.00124 0.01760 1.96255 D104 -1.64964 0.00034 0.00635 0.00219 0.00851 -1.64113 D105 2.85992 -0.00069 0.00233 0.00236 0.00477 2.86469 D106 0.28551 0.00119 0.00656 -0.00021 0.00634 0.29186 D107 1.20626 -0.00013 0.01403 0.00252 0.01648 1.22274 D108 -0.56737 -0.00116 0.01001 0.00269 0.01275 -0.55462 D109 3.14141 0.00072 0.01425 0.00012 0.01431 -3.12746 Item Value Threshold Converged? Maximum Force 0.000393 0.000450 YES RMS Force 0.000106 0.000300 YES Maximum Displacement 0.023113 0.001800 NO RMS Displacement 0.005597 0.001200 NO Predicted change in Energy=-3.613180D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.543582 3.430657 -0.955620 2 1 0 0.597862 3.498870 -2.028070 3 6 0 -0.689069 3.434011 -0.365699 4 1 0 -1.562071 3.720328 -0.922202 5 1 0 -0.776946 3.527172 0.699135 6 6 0 1.685604 3.004785 -0.268777 7 1 0 1.739280 3.161224 0.792521 8 1 0 2.637079 3.029358 -0.768456 9 6 0 0.065496 0.868706 0.383589 10 1 0 -0.000627 0.782212 1.453952 11 6 0 -1.048074 1.253953 -0.308915 12 1 0 -2.012292 1.262160 0.164418 13 1 0 -1.068000 1.189021 -1.379250 14 6 0 1.339120 0.905536 -0.194717 15 1 0 1.431892 0.732297 -1.250743 16 1 0 2.186114 0.580883 0.382176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075987 0.000000 3 C 1.366546 2.103302 0.000000 4 H 2.125747 2.436658 1.074153 0.000000 5 H 2.119275 3.054267 1.072508 1.811757 0.000000 6 C 1.399048 2.126597 2.415098 3.389153 2.697016 7 H 2.135014 3.061466 2.704213 3.761887 2.544412 8 H 2.139814 2.442432 3.374792 4.258396 3.749295 9 C 2.930127 3.607946 2.776975 3.533527 2.806550 10 H 3.621666 4.456781 3.288939 4.088611 2.950801 11 C 2.773020 3.271735 2.210149 2.592936 2.501440 12 H 3.534029 4.077105 2.597860 2.725075 2.634821 13 H 2.793133 2.920868 2.492158 2.619258 3.141870 14 C 2.754649 3.261292 3.245916 4.107213 3.485639 15 H 2.856105 2.992285 3.546975 4.242650 4.061073 16 H 3.550890 4.104446 4.119021 5.060277 4.190562 6 7 8 9 10 6 C 0.000000 7 H 1.074107 0.000000 8 H 1.074983 1.805569 0.000000 9 C 2.759196 2.867825 3.550868 0.000000 10 H 3.278871 3.020673 4.116583 1.075886 0.000000 11 C 3.246539 3.552491 4.116260 1.366754 2.104136 12 H 4.110819 4.251501 5.060622 2.126040 2.437221 13 H 3.480300 4.060419 4.181809 2.120145 3.054802 14 C 2.128939 2.494573 2.554309 1.399254 2.127966 15 H 2.488539 3.188902 2.638478 2.134639 3.061041 16 H 2.559209 2.650699 2.742691 2.140062 2.443577 11 12 13 14 15 11 C 0.000000 12 H 1.074164 0.000000 13 H 1.072488 1.811063 0.000000 14 C 2.415188 3.389413 2.697723 0.000000 15 H 2.703589 3.761095 2.544518 1.074155 0.000000 16 H 3.374997 4.258893 3.749895 1.074990 1.805048 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 1.431941 -0.012875 0.303833 2 1 0 1.788270 -0.017540 1.319095 3 6 0 1.073017 -1.202677 -0.264490 4 1 0 1.345138 -2.134116 0.196135 5 1 0 0.866366 -1.257590 -1.315467 6 6 0 1.038042 1.212093 -0.245378 7 1 0 0.916180 1.286329 -1.309965 8 1 0 1.352569 2.124149 0.228769 9 6 0 -1.434796 -0.010606 -0.302348 10 1 0 -1.809928 -0.014748 -1.310708 11 6 0 -1.073227 -1.201197 0.263140 12 1 0 -1.351813 -2.132280 -0.194358 13 1 0 -0.856392 -1.257372 1.311976 14 6 0 -1.033882 1.213594 0.244017 15 1 0 -0.904804 1.286682 1.307880 16 1 0 -1.352155 2.126496 -0.226000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5663030 3.7253983 2.3556268 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.4135331264 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) = -231.617272747 A.U. after 11 cycles Convg = 0.3429D-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 0.000012214 0.000180921 -0.000363268 2 1 0.000160222 0.000419182 0.000040652 3 6 0.000020969 0.001900501 0.000037885 4 1 0.000089613 -0.000220796 -0.000295878 5 1 -0.000174474 -0.000258437 -0.000065471 6 6 -0.003243289 -0.021461222 0.000812323 7 1 -0.000104745 -0.000330326 0.000020769 8 1 -0.000021937 -0.000118976 -0.000017291 9 6 -0.000213730 -0.000548224 0.000126430 10 1 0.000139858 0.000161892 0.000011302 11 6 -0.000552859 -0.001639595 -0.000061516 12 1 0.000139596 0.000219776 0.000395586 13 1 -0.000014330 0.000020490 0.000131634 14 6 0.003693058 0.021132903 -0.000900723 15 1 0.000022918 0.000260861 0.000027448 16 1 0.000046916 0.000281052 0.000100120 ------------------------------------------------------------------- Cartesian Forces: Max 0.021461222 RMS 0.004427622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004623171 RMS 0.000671882 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= -8.31D-05 DEPred=-3.61D-05 R= 2.30D+00 SS= 1.41D+00 RLast= 1.38D-01 DXNew= 2.4000D+00 4.1466D-01 Trust test= 2.30D+00 RLast= 1.38D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00446 0.01324 0.01811 0.02452 0.02485 Eigenvalues --- 0.02773 0.03349 0.03606 0.03861 0.04028 Eigenvalues --- 0.04227 0.04457 0.04776 0.04843 0.05456 Eigenvalues --- 0.05580 0.05885 0.06093 0.06416 0.06553 Eigenvalues --- 0.07131 0.07622 0.09401 0.09701 0.09803 Eigenvalues --- 0.10361 0.25530 0.25888 0.25995 0.26093 Eigenvalues --- 0.27437 0.27781 0.29089 0.29262 0.31979 Eigenvalues --- 0.32052 0.33060 0.36501 0.36527 0.39576 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-6.05755167D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.16901 -3.23142 2.79241 -1.52573 0.79573 Iteration 1 RMS(Cart)= 0.00299130 RMS(Int)= 0.00003151 Iteration 2 RMS(Cart)= 0.00000676 RMS(Int)= 0.00002981 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002981 Iteration 1 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000166 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03332 -0.00001 0.00031 -0.00047 -0.00016 2.03316 R2 2.58240 0.00023 0.00011 0.00029 0.00042 2.58282 R3 2.64382 0.00125 0.00115 -0.00039 0.00074 2.64455 R4 5.53714 -0.00032 0.00606 -0.00031 0.00578 5.54292 R5 5.24025 0.00006 0.00573 0.00113 0.00686 5.24710 R6 5.27826 -0.00013 0.00429 0.00324 0.00752 5.28578 R7 5.20553 -0.00187 0.00295 -0.00046 0.00253 5.20807 R8 5.39726 -0.00062 -0.00583 -0.00102 -0.00686 5.39040 R9 2.02986 -0.00010 0.00044 -0.00041 0.00000 2.02986 R10 2.02675 0.00004 -0.00074 0.00023 -0.00055 2.02620 R11 5.24772 0.00003 0.00388 0.00029 0.00416 5.25188 R12 4.17658 0.00037 -0.00001 0.00000 -0.00004 4.17654 R13 4.90924 0.00029 0.00079 -0.00102 -0.00022 4.90903 R14 4.70950 0.00025 -0.00546 0.00028 -0.00519 4.70431 R15 4.89994 0.00032 0.00352 -0.00049 0.00307 4.90301 R16 5.30361 -0.00020 -0.00398 0.00122 -0.00276 5.30085 R17 4.72704 0.00017 -0.01139 -0.00130 -0.01270 4.71433 R18 2.02977 0.00085 -0.00045 -0.00001 -0.00048 2.02928 R19 2.03142 0.00119 0.00049 -0.00053 -0.00009 2.03133 R20 5.21413 -0.00194 -0.00106 -0.00057 -0.00162 5.21250 R21 4.02311 -0.00462 -0.00003 0.00000 -0.00001 4.02310 R22 4.70266 -0.00250 -0.00435 -0.00010 -0.00450 4.69815 R23 4.83620 -0.00289 0.00268 -0.00195 0.00080 4.83700 R24 5.41940 -0.00071 -0.01428 -0.00184 -0.01611 5.40329 R25 4.71406 -0.00258 -0.00772 -0.00069 -0.00844 4.70562 R26 4.82694 -0.00286 0.00544 -0.00088 0.00462 4.83157 R27 2.03313 -0.00001 0.00019 -0.00030 -0.00011 2.03302 R28 2.58279 0.00017 0.00066 -0.00053 0.00016 2.58295 R29 2.64421 0.00127 0.00051 0.00002 0.00051 2.64472 R30 2.02988 -0.00007 0.00022 -0.00014 0.00008 2.02995 R31 2.02671 -0.00002 -0.00099 0.00053 -0.00049 2.02622 R32 2.02986 0.00083 -0.00008 -0.00038 -0.00052 2.02934 R33 2.03144 0.00121 0.00084 -0.00086 -0.00008 2.03135 A1 2.06646 0.00005 0.00080 0.00020 0.00104 2.06750 A2 2.05719 0.00006 0.00074 -0.00038 0.00037 2.05756 A3 2.11672 0.00024 0.00583 0.00132 0.00717 2.12388 A4 1.88721 0.00015 0.00701 0.00192 0.00895 1.89617 A5 1.49955 0.00015 0.00761 0.00198 0.00958 1.50913 A6 1.89532 0.00017 0.00359 0.00060 0.00422 1.89955 A7 1.51198 -0.00005 0.00354 0.00063 0.00410 1.51608 A8 2.12365 -0.00022 -0.00092 0.00049 -0.00047 2.12319 A9 1.71480 0.00042 -0.00094 0.00026 -0.00069 1.71411 A10 1.90442 0.00046 -0.00190 -0.00009 -0.00196 1.90246 A11 1.68615 -0.00065 -0.00290 -0.00019 -0.00308 1.68307 A12 1.87669 -0.00069 -0.00214 0.00013 -0.00199 1.87470 A13 0.75753 0.00007 -0.00085 -0.00014 -0.00098 0.75656 A14 0.75527 0.00035 0.00006 0.00006 0.00014 0.75541 A15 0.90434 0.00038 -0.00079 0.00001 -0.00078 0.90355 A16 1.00156 0.00033 -0.00027 0.00016 -0.00009 1.00147 A17 1.01555 0.00038 -0.00098 0.00006 -0.00091 1.01464 A18 0.93422 0.00026 -0.00035 0.00026 -0.00008 0.93414 A19 2.10610 -0.00004 -0.00028 -0.00051 -0.00072 2.10538 A20 2.09754 0.00011 0.00016 0.00054 0.00074 2.09828 A21 2.14776 -0.00024 0.00272 0.00056 0.00327 2.15103 A22 2.00935 0.00005 0.00044 0.00015 0.00061 2.00996 A23 2.22290 0.00007 0.00152 -0.00035 0.00118 2.22408 A24 1.48529 0.00008 0.00292 0.00086 0.00379 1.48907 A25 1.47649 0.00003 0.00063 -0.00117 -0.00053 1.47596 A26 1.39823 -0.00010 -0.00693 -0.00189 -0.00883 1.38940 A27 2.05961 -0.00013 -0.00596 -0.00083 -0.00677 2.05284 A28 0.81076 -0.00001 -0.00039 -0.00022 -0.00061 0.81015 A29 0.82152 0.00002 -0.00016 -0.00002 -0.00016 0.82136 A30 0.72642 -0.00004 0.00030 0.00026 0.00058 0.72700 A31 2.07321 -0.00025 -0.00053 0.00023 -0.00029 2.07292 A32 2.07984 -0.00046 -0.00008 0.00017 0.00020 2.08004 A33 2.18074 0.00117 0.00100 -0.00002 0.00103 2.18177 A34 1.99514 -0.00023 0.00043 0.00005 0.00051 1.99564 A35 2.12702 0.00107 -0.00346 -0.00043 -0.00381 2.12321 A36 1.44733 0.00029 -0.00178 -0.00028 -0.00208 1.44525 A37 2.27484 0.00082 0.00362 -0.00021 0.00345 2.27829 A38 1.49843 0.00011 0.00490 -0.00002 0.00487 1.50330 A39 1.53757 0.00017 0.00095 -0.00053 0.00030 1.53787 A40 0.83183 0.00070 0.00059 0.00003 0.00064 0.83247 A41 0.82502 0.00076 0.00015 0.00008 0.00024 0.82526 A42 0.73087 0.00078 0.00031 0.00003 0.00035 0.73122 A43 0.75561 0.00011 -0.00034 0.00016 -0.00016 0.75546 A44 0.75393 0.00037 0.00047 0.00013 0.00061 0.75454 A45 2.13533 0.00012 0.00046 -0.00033 0.00013 2.13546 A46 0.90281 0.00039 -0.00028 0.00014 -0.00015 0.90266 A47 0.99870 0.00036 0.00048 0.00038 0.00087 0.99956 A48 1.90287 0.00004 0.00243 0.00046 0.00290 1.90577 A49 1.68252 -0.00061 -0.00137 0.00001 -0.00133 1.68119 A50 1.01162 0.00042 0.00028 0.00043 0.00072 1.01234 A51 0.92973 0.00032 0.00085 0.00068 0.00154 0.93126 A52 1.51662 0.00003 0.00251 0.00045 0.00296 1.51958 A53 1.87000 -0.00063 0.00041 0.00056 0.00099 1.87099 A54 1.91086 0.00007 -0.00069 -0.00087 -0.00154 1.90931 A55 1.71165 0.00043 -0.00005 0.00055 0.00049 1.71214 A56 1.52906 -0.00016 -0.00130 -0.00097 -0.00231 1.52675 A57 1.89911 0.00051 -0.00050 0.00036 -0.00012 1.89899 A58 2.06765 0.00003 0.00022 0.00009 0.00034 2.06799 A59 2.05922 0.00003 0.00048 -0.00076 -0.00029 2.05893 A60 2.12325 -0.00019 -0.00073 0.00063 -0.00011 2.12314 A61 0.81203 -0.00001 -0.00079 -0.00022 -0.00099 0.81104 A62 0.82089 0.00006 0.00000 0.00019 0.00021 0.82109 A63 2.22938 0.00006 -0.00045 -0.00067 -0.00111 2.22827 A64 0.72635 -0.00004 0.00049 0.00014 0.00064 0.72699 A65 2.15252 -0.00025 0.00133 0.00026 0.00158 2.15409 A66 1.48972 0.00006 0.00164 0.00056 0.00221 1.49193 A67 1.38763 -0.00002 -0.00338 -0.00091 -0.00429 1.38334 A68 1.48346 -0.00003 -0.00145 -0.00175 -0.00319 1.48026 A69 2.04791 -0.00005 -0.00187 0.00009 -0.00176 2.04614 A70 2.10627 -0.00004 -0.00049 -0.00056 -0.00105 2.10522 A71 2.09871 0.00005 -0.00003 0.00018 0.00016 2.09887 A72 2.00816 0.00009 0.00069 0.00048 0.00119 2.00935 A73 0.83220 0.00072 0.00018 0.00008 0.00026 0.83246 A74 0.82647 0.00074 -0.00040 -0.00002 -0.00041 0.82605 A75 2.28184 0.00078 0.00129 -0.00088 0.00046 2.28230 A76 0.73107 0.00077 0.00019 0.00004 0.00023 0.73130 A77 2.11888 0.00113 -0.00122 0.00019 -0.00098 2.11790 A78 1.50506 0.00005 0.00298 -0.00074 0.00225 1.50731 A79 2.18614 0.00112 -0.00125 -0.00028 -0.00148 2.18466 A80 1.43981 0.00037 0.00028 0.00030 0.00055 1.44036 A81 1.54207 0.00015 -0.00046 -0.00099 -0.00156 1.54050 A82 2.07224 -0.00033 0.00044 0.00009 0.00058 2.07282 A83 2.07993 -0.00044 -0.00006 0.00015 0.00016 2.08009 A84 1.99417 -0.00016 0.00036 0.00036 0.00084 1.99500 D1 -0.24010 0.00035 0.00383 0.00234 0.00618 -0.23392 D2 -2.96891 0.00002 0.00248 0.00178 0.00426 -2.96465 D3 1.60151 0.00024 0.01003 0.00358 0.01362 1.61513 D4 -3.09098 0.00077 0.00115 0.00119 0.00235 -3.08863 D5 0.46339 0.00045 -0.00020 0.00062 0.00044 0.46383 D6 -1.24937 0.00066 0.00735 0.00243 0.00979 -1.23958 D7 -2.27172 -0.00017 -0.00028 0.00134 0.00106 -2.27066 D8 1.28266 -0.00049 -0.00163 0.00078 -0.00086 1.28180 D9 -0.43010 -0.00028 0.00592 0.00259 0.00850 -0.42160 D10 -1.92783 0.00011 0.00035 0.00154 0.00194 -1.92589 D11 1.62655 -0.00021 -0.00100 0.00098 0.00002 1.62657 D12 -0.08621 0.00001 0.00655 0.00279 0.00938 -0.07684 D13 2.87780 -0.00077 0.00066 -0.00078 -0.00014 2.87766 D14 0.30114 0.00109 0.00056 -0.00165 -0.00109 0.30005 D15 -1.62041 0.00027 -0.00159 -0.00100 -0.00260 -1.62301 D16 -0.55302 -0.00119 0.00332 0.00046 0.00377 -0.54925 D17 -3.12968 0.00066 0.00323 -0.00041 0.00282 -3.12686 D18 1.23195 -0.00015 0.00107 0.00024 0.00131 1.23327 D19 -1.40597 -0.00098 0.00745 0.00124 0.00870 -1.39728 D20 2.30055 0.00088 0.00735 0.00037 0.00775 2.30830 D21 0.37900 0.00006 0.00520 0.00102 0.00624 0.38524 D22 -1.75195 -0.00095 0.00877 0.00151 0.01026 -1.74169 D23 1.95458 0.00090 0.00867 0.00064 0.00931 1.96389 D24 0.03302 0.00008 0.00652 0.00129 0.00781 0.04083 D25 -2.43320 0.00002 0.00044 0.00014 0.00058 -2.43262 D26 2.42338 -0.00009 -0.00090 -0.00077 -0.00165 2.42173 D27 -3.13194 0.00000 -0.00443 -0.00223 -0.00664 -3.13858 D28 -1.73121 0.00002 0.00485 0.00193 0.00676 -1.72444 D29 3.12537 -0.00010 0.00351 0.00102 0.00453 3.12990 D30 -2.42995 -0.00001 -0.00002 -0.00044 -0.00046 -2.43041 D31 3.12063 -0.00005 0.00474 0.00140 0.00614 3.12677 D32 1.69402 -0.00016 0.00341 0.00050 0.00391 1.69793 D33 2.42188 -0.00007 -0.00012 -0.00097 -0.00109 2.42080 D34 -1.46627 0.00001 0.00361 0.00135 0.00494 -1.46133 D35 -2.48462 0.00009 0.00249 0.00114 0.00360 -2.48102 D36 -1.97207 0.00001 -0.00116 -0.00218 -0.00335 -1.97542 D37 2.68387 0.00019 0.00166 0.00120 0.00287 2.68675 D38 1.66553 0.00027 0.00054 0.00099 0.00153 1.66706 D39 2.17807 0.00019 -0.00311 -0.00233 -0.00542 2.17265 D40 3.07596 -0.00018 0.00431 0.00200 0.00630 3.08225 D41 2.05761 -0.00010 0.00319 0.00179 0.00496 2.06257 D42 2.57015 -0.00018 -0.00046 -0.00154 -0.00199 2.56816 D43 -2.75020 0.00001 0.00457 0.00191 0.00651 -2.74369 D44 2.51464 0.00010 0.00345 0.00170 0.00516 2.51980 D45 3.02718 0.00002 -0.00020 -0.00162 -0.00178 3.02540 D46 2.45881 0.00001 -0.00040 -0.00094 -0.00131 2.45750 D47 1.44683 -0.00036 -0.00078 -0.00096 -0.00172 1.44511 D48 2.01127 0.00001 -0.00810 -0.00163 -0.00970 2.00156 D49 -1.66420 0.00035 0.00152 -0.00034 0.00121 -1.66299 D50 -2.67618 -0.00002 0.00114 -0.00036 0.00080 -2.67538 D51 -2.11174 0.00035 -0.00618 -0.00103 -0.00719 -2.11893 D52 -2.09989 0.00015 0.00584 0.00109 0.00694 -2.09295 D53 -3.11187 -0.00022 0.00546 0.00107 0.00653 -3.10534 D54 -2.54744 0.00016 -0.00186 0.00040 -0.00146 -2.54889 D55 -2.55521 0.00028 0.00623 0.00121 0.00743 -2.54778 D56 2.71599 -0.00009 0.00586 0.00119 0.00703 2.72302 D57 -3.00276 0.00028 -0.00147 0.00052 -0.00096 -3.00372 D58 2.56842 -0.00017 0.00031 -0.00138 -0.00108 2.56734 D59 3.02482 0.00002 0.00091 -0.00140 -0.00047 3.02435 D60 -1.96569 -0.00003 -0.00241 -0.00282 -0.00525 -1.97094 D61 2.17846 0.00021 -0.00319 -0.00214 -0.00531 2.17315 D62 3.07582 -0.00016 0.00433 0.00212 0.00644 3.08226 D63 -2.75097 0.00002 0.00493 0.00210 0.00705 -2.74391 D64 -1.45829 -0.00003 0.00161 0.00068 0.00227 -1.45602 D65 2.68586 0.00021 0.00083 0.00136 0.00221 2.68807 D66 2.05706 -0.00010 0.00360 0.00161 0.00519 2.06225 D67 2.51346 0.00008 0.00420 0.00159 0.00580 2.51926 D68 -2.47705 0.00003 0.00088 0.00017 0.00102 -2.47603 D69 1.66710 0.00027 0.00010 0.00085 0.00096 1.66806 D70 -2.03367 0.00001 0.00245 0.00184 0.00431 -2.02936 D71 -0.94212 -0.00008 -0.00431 -0.00202 -0.00634 -0.94846 D72 -2.54463 0.00015 -0.00294 -0.00001 -0.00291 -2.54754 D73 -3.00003 0.00027 -0.00258 0.00021 -0.00235 -3.00238 D74 2.00572 0.00005 -0.00654 -0.00128 -0.00777 1.99795 D75 -2.11126 0.00034 -0.00656 -0.00125 -0.00776 -2.11903 D76 -2.09852 0.00015 0.00522 0.00084 0.00606 -2.09246 D77 -2.55392 0.00028 0.00558 0.00106 0.00662 -2.54730 D78 2.45183 0.00006 0.00161 -0.00043 0.00120 2.45303 D79 -1.66516 0.00035 0.00159 -0.00040 0.00121 -1.66394 D80 -3.11113 -0.00024 0.00516 0.00085 0.00601 -3.10512 D81 2.71666 -0.00011 0.00552 0.00107 0.00657 2.72322 D82 1.43922 -0.00033 0.00155 -0.00042 0.00115 1.44037 D83 -2.67776 -0.00004 0.00153 -0.00039 0.00116 -2.67661 D84 2.01268 0.00031 0.00496 0.00057 0.00548 2.01816 D85 0.92675 -0.00078 -0.00288 -0.00025 -0.00308 0.92368 D86 -0.42678 -0.00028 0.00478 0.00234 0.00713 -0.41965 D87 -2.27873 -0.00014 0.00177 0.00180 0.00356 -2.27516 D88 1.27552 -0.00044 0.00102 0.00140 0.00241 1.27794 D89 -0.08364 -0.00001 0.00580 0.00262 0.00845 -0.07519 D90 -1.93559 0.00014 0.00280 0.00207 0.00489 -1.93070 D91 1.61866 -0.00017 0.00205 0.00167 0.00374 1.62240 D92 1.62213 0.00011 0.00401 0.00169 0.00573 1.62786 D93 -0.22982 0.00025 0.00100 0.00115 0.00217 -0.22766 D94 -2.95876 -0.00005 0.00026 0.00075 0.00102 -2.95774 D95 -1.24045 0.00062 0.00404 0.00196 0.00602 -1.23442 D96 -3.09240 0.00076 0.00104 0.00141 0.00246 -3.08994 D97 0.46185 0.00046 0.00029 0.00101 0.00131 0.46316 D98 0.37537 0.00004 0.00647 0.00116 0.00766 0.38303 D99 -1.40199 -0.00100 0.00663 0.00085 0.00745 -1.39454 D100 2.30836 0.00081 0.00460 -0.00042 0.00419 2.31255 D101 0.02956 0.00006 0.00766 0.00147 0.00913 0.03869 D102 -1.74780 -0.00098 0.00782 0.00116 0.00892 -1.73888 D103 1.96255 0.00083 0.00578 -0.00011 0.00567 1.96821 D104 -1.64113 0.00037 0.00425 0.00088 0.00516 -1.63597 D105 2.86469 -0.00067 0.00442 0.00057 0.00495 2.86964 D106 0.29186 0.00114 0.00238 -0.00069 0.00169 0.29355 D107 1.22274 -0.00014 0.00418 0.00075 0.00496 1.22770 D108 -0.55462 -0.00118 0.00434 0.00044 0.00475 -0.54987 D109 -3.12746 0.00063 0.00231 -0.00082 0.00150 -3.12596 Item Value Threshold Converged? Maximum Force 0.000195 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.015894 0.001800 NO RMS Displacement 0.002991 0.001200 NO Predicted change in Energy=-5.385624D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.545078 3.431829 -0.957229 2 1 0 0.603468 3.506383 -2.028955 3 6 0 -0.689354 3.433559 -0.370520 4 1 0 -1.560733 3.719305 -0.929855 5 1 0 -0.780884 3.524295 0.693924 6 6 0 1.685238 3.004025 -0.267706 7 1 0 1.733811 3.154713 0.794410 8 1 0 2.638710 3.032171 -0.763267 9 6 0 0.066541 0.868154 0.385214 10 1 0 0.003491 0.781789 1.455715 11 6 0 -1.048692 1.253836 -0.304530 12 1 0 -2.010949 1.264124 0.172828 13 1 0 -1.071906 1.187921 -1.374480 14 6 0 1.338916 0.904655 -0.196510 15 1 0 1.429017 0.735968 -1.253224 16 1 0 2.187198 0.578448 0.377525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075901 0.000000 3 C 1.366767 2.104068 0.000000 4 H 2.125519 2.436622 1.074155 0.000000 5 H 2.119677 3.054639 1.072218 1.811864 0.000000 6 C 1.399437 2.127108 2.415317 3.389159 2.697623 7 H 2.134975 3.061492 2.703062 3.761100 2.543694 8 H 2.140244 2.443164 3.375111 4.258548 3.749562 9 C 2.933186 3.616180 2.779175 3.536451 2.805087 10 H 3.624682 4.463889 3.293485 4.094721 2.952441 11 C 2.776648 3.282871 2.210129 2.594563 2.494718 12 H 3.536841 4.087879 2.597747 2.728831 2.625448 13 H 2.797115 2.934362 2.489411 2.616208 3.133948 14 C 2.755990 3.266148 3.246462 4.107069 3.485533 15 H 2.852477 2.993073 3.541702 4.235973 4.055836 16 H 3.552451 4.107572 4.121381 5.061740 4.193761 6 7 8 9 10 6 C 0.000000 7 H 1.073851 0.000000 8 H 1.074933 1.805607 0.000000 9 C 2.758338 2.859298 3.552187 0.000000 10 H 3.276703 3.010333 4.114909 1.075827 0.000000 11 C 3.246366 3.544479 4.119448 1.366836 2.104371 12 H 4.108907 4.240745 5.061777 2.125526 2.436475 13 H 3.482100 4.055170 4.188497 2.120103 3.054738 14 C 2.128934 2.490106 2.556756 1.399527 2.127981 15 H 2.486156 3.183713 2.641204 2.135016 3.061465 16 H 2.559630 2.648867 2.743359 2.140368 2.443853 11 12 13 14 15 11 C 0.000000 12 H 1.074204 0.000000 13 H 1.072230 1.811566 0.000000 14 C 2.415423 3.389280 2.698132 0.000000 15 H 2.703192 3.761108 2.544323 1.073879 0.000000 16 H 3.375253 4.258696 3.750032 1.074946 1.805268 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 1.434436 -0.010482 0.302140 2 1 0 1.799241 -0.011631 1.314306 3 6 0 1.074487 -1.202314 -0.261798 4 1 0 1.348803 -2.131881 0.201306 5 1 0 0.863050 -1.260781 -1.311335 6 6 0 1.035534 1.212653 -0.248534 7 1 0 0.905025 1.282566 -1.312130 8 1 0 1.352798 2.126624 0.219954 9 6 0 -1.436035 -0.010869 -0.301164 10 1 0 -1.812508 -0.012466 -1.308969 11 6 0 -1.072916 -1.202651 0.261012 12 1 0 -1.350320 -2.132268 -0.200262 13 1 0 -0.855592 -1.261557 1.309333 14 6 0 -1.034771 1.212434 0.247646 15 1 0 -0.899647 1.282384 1.310692 16 1 0 -1.355263 2.126385 -0.218710 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5673449 3.7224065 2.3539020 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.3839041753 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) = -231.617294333 A.U. after 10 cycles Convg = 0.7072D-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 0.000062541 0.000033475 0.000112259 2 1 0.000087273 0.000232809 -0.000000380 3 6 0.000196699 0.001786876 -0.000057917 4 1 0.000046944 -0.000174011 -0.000215534 5 1 -0.000125711 0.000008406 0.000053764 6 6 -0.003538023 -0.021428926 0.000799715 7 1 0.000014254 -0.000021911 0.000126178 8 1 0.000004881 -0.000227328 -0.000033345 9 6 -0.000027506 -0.000347957 -0.000232810 10 1 0.000117561 0.000135445 0.000047403 11 6 -0.000438696 -0.001709898 0.000010722 12 1 0.000104410 0.000196811 0.000242746 13 1 -0.000085838 -0.000103261 -0.000004238 14 6 0.003502474 0.021383345 -0.000847048 15 1 -0.000003364 -0.000061911 -0.000085700 16 1 0.000082102 0.000298037 0.000084186 ------------------------------------------------------------------- Cartesian Forces: Max 0.021428926 RMS 0.004447933 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004633435 RMS 0.000672259 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= -2.16D-05 DEPred=-5.39D-06 R= 4.01D+00 SS= 1.41D+00 RLast= 6.63D-02 DXNew= 2.4000D+00 1.9890D-01 Trust test= 4.01D+00 RLast= 6.63D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00326 0.01365 0.01630 0.01815 0.02467 Eigenvalues --- 0.02811 0.03022 0.03556 0.03854 0.04023 Eigenvalues --- 0.04247 0.04478 0.04769 0.04885 0.05447 Eigenvalues --- 0.05586 0.05934 0.06099 0.06287 0.06590 Eigenvalues --- 0.06788 0.07415 0.09386 0.09629 0.09799 Eigenvalues --- 0.10383 0.25529 0.25924 0.25995 0.26151 Eigenvalues --- 0.27424 0.27793 0.29071 0.29364 0.31964 Eigenvalues --- 0.31981 0.33085 0.36504 0.36527 0.39355 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-4.67443873D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.24922 -1.74007 0.85571 -0.39839 0.03354 Iteration 1 RMS(Cart)= 0.00263085 RMS(Int)= 0.00001072 Iteration 2 RMS(Cart)= 0.00000534 RMS(Int)= 0.00000714 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000714 Iteration 1 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000280 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03316 0.00002 -0.00017 0.00019 0.00001 2.03317 R2 2.58282 0.00013 0.00030 -0.00002 0.00028 2.58310 R3 2.64455 0.00112 0.00060 -0.00037 0.00023 2.64478 R4 5.54292 -0.00047 0.00297 0.00009 0.00307 5.54598 R5 5.24710 -0.00002 0.00438 0.00124 0.00561 5.25271 R6 5.28578 -0.00012 0.00685 0.00403 0.01088 5.29667 R7 5.20807 -0.00199 0.00110 -0.00018 0.00093 5.20899 R8 5.39040 -0.00061 -0.00420 0.00118 -0.00302 5.38738 R9 2.02986 -0.00009 -0.00021 0.00030 0.00009 2.02995 R10 2.02620 0.00007 -0.00042 0.00027 -0.00016 2.02604 R11 5.25188 -0.00004 0.00249 0.00085 0.00333 5.25521 R12 4.17654 0.00038 -0.00004 0.00000 -0.00004 4.17650 R13 4.90903 0.00031 -0.00164 -0.00048 -0.00211 4.90692 R14 4.70431 0.00032 -0.00190 0.00046 -0.00143 4.70288 R15 4.90301 0.00033 -0.00026 0.00047 0.00022 4.90324 R16 5.30085 -0.00017 0.00075 0.00220 0.00295 5.30380 R17 4.71433 0.00029 -0.00662 -0.00060 -0.00722 4.70711 R18 2.02928 0.00088 -0.00038 0.00026 -0.00013 2.02915 R19 2.03133 0.00123 -0.00035 0.00036 0.00001 2.03134 R20 5.21250 -0.00205 -0.00066 -0.00088 -0.00154 5.21096 R21 4.02310 -0.00463 0.00001 0.00000 0.00001 4.02311 R22 4.69815 -0.00238 -0.00293 0.00199 -0.00094 4.69722 R23 4.83700 -0.00289 -0.00259 -0.00077 -0.00335 4.83365 R24 5.40329 -0.00066 -0.00939 -0.00012 -0.00950 5.39379 R25 4.70562 -0.00247 -0.00511 0.00103 -0.00408 4.70154 R26 4.83157 -0.00289 0.00027 -0.00031 -0.00003 4.83154 R27 2.03302 0.00003 -0.00018 0.00027 0.00009 2.03311 R28 2.58295 0.00015 0.00000 0.00030 0.00032 2.58327 R29 2.64472 0.00114 0.00065 -0.00052 0.00013 2.64485 R30 2.02995 -0.00010 -0.00005 0.00007 0.00003 2.02998 R31 2.02622 0.00003 -0.00031 0.00010 -0.00021 2.02601 R32 2.02934 0.00086 -0.00048 0.00033 -0.00015 2.02918 R33 2.03135 0.00123 -0.00037 0.00039 0.00001 2.03137 A1 2.06750 0.00003 0.00037 -0.00027 0.00010 2.06760 A2 2.05756 0.00006 -0.00010 -0.00007 -0.00017 2.05739 A3 2.12388 0.00019 0.00408 0.00085 0.00493 2.12882 A4 1.89617 0.00009 0.00535 0.00133 0.00669 1.90285 A5 1.50913 0.00008 0.00584 0.00152 0.00735 1.51648 A6 1.89955 0.00013 0.00224 0.00034 0.00258 1.90213 A7 1.51608 -0.00010 0.00220 0.00035 0.00255 1.51863 A8 2.12319 -0.00020 0.00028 0.00046 0.00073 2.12392 A9 1.71411 0.00044 -0.00014 0.00021 0.00007 1.71418 A10 1.90246 0.00048 -0.00088 -0.00030 -0.00119 1.90128 A11 1.68307 -0.00062 -0.00156 -0.00032 -0.00188 1.68119 A12 1.87470 -0.00066 -0.00098 0.00000 -0.00098 1.87372 A13 0.75656 0.00009 -0.00072 -0.00011 -0.00083 0.75573 A14 0.75541 0.00034 0.00025 -0.00011 0.00014 0.75556 A15 0.90355 0.00038 -0.00029 -0.00001 -0.00030 0.90325 A16 1.00147 0.00031 0.00032 -0.00001 0.00032 1.00179 A17 1.01464 0.00039 -0.00047 0.00004 -0.00043 1.01421 A18 0.93414 0.00025 0.00032 0.00013 0.00046 0.93459 A19 2.10538 -0.00001 -0.00172 0.00007 -0.00165 2.10374 A20 2.09828 0.00009 0.00094 0.00015 0.00110 2.09938 A21 2.15103 -0.00026 0.00224 0.00068 0.00289 2.15392 A22 2.00996 0.00002 0.00136 -0.00039 0.00096 2.01092 A23 2.22408 0.00008 -0.00049 0.00010 -0.00040 2.22368 A24 1.48907 0.00007 0.00251 0.00068 0.00322 1.49229 A25 1.47596 0.00002 -0.00225 -0.00065 -0.00289 1.47307 A26 1.38940 -0.00004 -0.00592 -0.00115 -0.00707 1.38233 A27 2.05284 -0.00008 -0.00369 -0.00058 -0.00428 2.04856 A28 0.81015 -0.00001 -0.00061 0.00007 -0.00054 0.80961 A29 0.82136 0.00003 -0.00022 0.00004 -0.00017 0.82119 A30 0.72700 -0.00005 0.00074 -0.00012 0.00062 0.72762 A31 2.07292 -0.00023 -0.00024 0.00049 0.00025 2.07317 A32 2.08004 -0.00045 0.00003 -0.00021 -0.00016 2.07988 A33 2.18177 0.00116 0.00068 0.00026 0.00094 2.18271 A34 1.99564 -0.00027 0.00136 -0.00040 0.00095 1.99659 A35 2.12321 0.00112 -0.00235 0.00035 -0.00200 2.12122 A36 1.44525 0.00034 -0.00183 0.00038 -0.00145 1.44380 A37 2.27829 0.00078 0.00065 -0.00027 0.00039 2.27867 A38 1.50330 0.00009 0.00117 -0.00006 0.00111 1.50441 A39 1.53787 0.00015 -0.00065 -0.00053 -0.00118 1.53668 A40 0.83247 0.00069 0.00051 -0.00006 0.00045 0.83292 A41 0.82526 0.00075 0.00023 0.00012 0.00035 0.82561 A42 0.73122 0.00078 0.00064 0.00002 0.00066 0.73188 A43 0.75546 0.00011 -0.00011 -0.00007 -0.00017 0.75528 A44 0.75454 0.00037 0.00037 0.00009 0.00046 0.75501 A45 2.13546 0.00011 -0.00072 -0.00052 -0.00124 2.13422 A46 0.90266 0.00037 0.00007 0.00005 0.00012 0.90277 A47 0.99956 0.00035 0.00071 0.00033 0.00104 1.00060 A48 1.90577 0.00004 0.00137 0.00026 0.00163 1.90740 A49 1.68119 -0.00060 -0.00077 -0.00009 -0.00086 1.68033 A50 1.01234 0.00040 0.00068 0.00018 0.00086 1.01320 A51 0.93126 0.00030 0.00132 0.00049 0.00181 0.93307 A52 1.51958 0.00001 0.00152 0.00031 0.00184 1.52141 A53 1.87099 -0.00063 0.00074 0.00036 0.00110 1.87209 A54 1.90931 0.00006 -0.00188 -0.00088 -0.00276 1.90656 A55 1.71214 0.00044 0.00063 0.00039 0.00101 1.71315 A56 1.52675 -0.00018 -0.00228 -0.00095 -0.00323 1.52352 A57 1.89899 0.00052 0.00013 0.00017 0.00030 1.89929 A58 2.06799 0.00003 0.00022 -0.00022 0.00000 2.06799 A59 2.05893 0.00003 -0.00083 -0.00036 -0.00119 2.05773 A60 2.12314 -0.00018 0.00037 0.00048 0.00084 2.12398 A61 0.81104 -0.00002 -0.00082 -0.00009 -0.00090 0.81013 A62 0.82109 0.00005 0.00013 -0.00002 0.00012 0.82121 A63 2.22827 0.00006 -0.00157 -0.00052 -0.00210 2.22617 A64 0.72699 -0.00005 0.00068 0.00001 0.00069 0.72768 A65 2.15409 -0.00028 0.00118 0.00032 0.00147 2.15556 A66 1.49193 0.00006 0.00182 0.00026 0.00211 1.49405 A67 1.38334 0.00000 -0.00295 -0.00060 -0.00354 1.37980 A68 1.48026 0.00000 -0.00376 -0.00111 -0.00486 1.47541 A69 2.04614 -0.00003 -0.00060 0.00022 -0.00039 2.04575 A70 2.10522 -0.00001 -0.00193 0.00022 -0.00172 2.10350 A71 2.09887 0.00006 0.00003 0.00035 0.00039 2.09926 A72 2.00935 0.00004 0.00218 -0.00067 0.00151 2.01086 A73 0.83246 0.00071 0.00020 0.00005 0.00025 0.83271 A74 0.82605 0.00074 -0.00007 -0.00002 -0.00009 0.82597 A75 2.28230 0.00077 -0.00141 -0.00064 -0.00204 2.28026 A76 0.73130 0.00077 0.00054 -0.00003 0.00051 0.73181 A77 2.11790 0.00118 -0.00074 0.00098 0.00024 2.11814 A78 1.50731 0.00005 -0.00064 -0.00051 -0.00115 1.50616 A79 2.18466 0.00112 -0.00059 -0.00012 -0.00071 2.18395 A80 1.44036 0.00042 -0.00035 0.00104 0.00069 1.44104 A81 1.54050 0.00014 -0.00203 -0.00076 -0.00280 1.53771 A82 2.07282 -0.00034 0.00078 0.00004 0.00082 2.07364 A83 2.08009 -0.00043 -0.00033 0.00003 -0.00030 2.07979 A84 1.99500 -0.00018 0.00147 -0.00015 0.00131 1.99631 D1 -0.23392 0.00031 0.00555 0.00117 0.00673 -0.22719 D2 -2.96465 0.00003 0.00360 0.00175 0.00534 -2.95931 D3 1.61513 0.00019 0.00952 0.00276 0.01229 1.62742 D4 -3.08863 0.00073 0.00336 0.00072 0.00409 -3.08454 D5 0.46383 0.00045 0.00141 0.00129 0.00270 0.46653 D6 -1.23958 0.00061 0.00733 0.00231 0.00965 -1.22992 D7 -2.27066 -0.00016 0.00276 0.00073 0.00350 -2.26716 D8 1.28180 -0.00045 0.00080 0.00131 0.00211 1.28391 D9 -0.42160 -0.00028 0.00673 0.00233 0.00906 -0.41254 D10 -1.92589 0.00014 0.00326 0.00103 0.00430 -1.92159 D11 1.62657 -0.00015 0.00131 0.00161 0.00292 1.62948 D12 -0.07684 0.00001 0.00723 0.00263 0.00987 -0.06697 D13 2.87766 -0.00080 0.00015 -0.00135 -0.00119 2.87647 D14 0.30005 0.00109 -0.00250 -0.00098 -0.00348 0.29657 D15 -1.62301 0.00031 -0.00214 -0.00022 -0.00236 -1.62537 D16 -0.54925 -0.00122 0.00241 -0.00093 0.00148 -0.54777 D17 -3.12686 0.00066 -0.00024 -0.00056 -0.00081 -3.12767 D18 1.23327 -0.00011 0.00011 0.00020 0.00031 1.23357 D19 -1.39728 -0.00105 0.00550 0.00001 0.00551 -1.39177 D20 2.30830 0.00083 0.00285 0.00038 0.00323 2.31152 D21 0.38524 0.00005 0.00320 0.00114 0.00434 0.38958 D22 -1.74169 -0.00104 0.00650 0.00043 0.00693 -1.73476 D23 1.96389 0.00084 0.00385 0.00079 0.00464 1.96853 D24 0.04083 0.00007 0.00420 0.00155 0.00576 0.04659 D25 -2.43262 0.00001 0.00076 0.00035 0.00110 -2.43151 D26 2.42173 -0.00007 -0.00127 -0.00049 -0.00176 2.41998 D27 -3.13858 0.00000 -0.00475 -0.00156 -0.00631 3.13829 D28 -1.72444 -0.00001 0.00493 0.00208 0.00701 -1.71743 D29 3.12990 -0.00008 0.00290 0.00125 0.00415 3.13405 D30 -2.43041 -0.00001 -0.00059 0.00018 -0.00041 -2.43082 D31 3.12677 -0.00004 0.00395 0.00164 0.00559 3.13235 D32 1.69793 -0.00012 0.00192 0.00081 0.00273 1.70065 D33 2.42080 -0.00005 -0.00157 -0.00026 -0.00183 2.41897 D34 -1.46133 -0.00001 0.00425 0.00127 0.00551 -1.45582 D35 -2.48102 0.00008 0.00291 0.00119 0.00410 -2.47692 D36 -1.97542 0.00002 -0.00476 -0.00109 -0.00583 -1.98126 D37 2.68675 0.00018 0.00324 0.00103 0.00426 2.69101 D38 1.66706 0.00027 0.00190 0.00096 0.00285 1.66991 D39 2.17265 0.00021 -0.00577 -0.00132 -0.00708 2.16557 D40 3.08225 -0.00019 0.00539 0.00182 0.00720 3.08946 D41 2.06257 -0.00010 0.00404 0.00175 0.00579 2.06836 D42 2.56816 -0.00016 -0.00362 -0.00053 -0.00414 2.56402 D43 -2.74369 0.00002 0.00532 0.00183 0.00715 -2.73655 D44 2.51980 0.00011 0.00398 0.00176 0.00573 2.52554 D45 3.02540 0.00005 -0.00369 -0.00052 -0.00420 3.02120 D46 2.45750 0.00002 -0.00098 -0.00070 -0.00168 2.45582 D47 1.44511 -0.00035 -0.00170 -0.00064 -0.00234 1.44277 D48 2.00156 0.00004 -0.00447 -0.00128 -0.00575 1.99581 D49 -1.66299 0.00033 0.00027 -0.00076 -0.00049 -1.66348 D50 -2.67538 -0.00004 -0.00045 -0.00070 -0.00115 -2.67652 D51 -2.11893 0.00035 -0.00322 -0.00134 -0.00456 -2.12349 D52 -2.09295 0.00012 0.00421 0.00077 0.00497 -2.08798 D53 -3.10534 -0.00025 0.00349 0.00083 0.00432 -3.10103 D54 -2.54889 0.00014 0.00072 0.00019 0.00090 -2.54799 D55 -2.54778 0.00024 0.00465 0.00103 0.00567 -2.54211 D56 2.72302 -0.00013 0.00393 0.00109 0.00502 2.72803 D57 -3.00372 0.00026 0.00116 0.00045 0.00161 -3.00211 D58 2.56734 -0.00015 -0.00311 -0.00050 -0.00361 2.56373 D59 3.02435 0.00005 -0.00288 -0.00056 -0.00343 3.02091 D60 -1.97094 -0.00002 -0.00654 -0.00182 -0.00836 -1.97930 D61 2.17315 0.00023 -0.00572 -0.00147 -0.00719 2.16596 D62 3.08226 -0.00018 0.00541 0.00179 0.00719 3.08945 D63 -2.74391 0.00002 0.00564 0.00173 0.00737 -2.73655 D64 -1.45602 -0.00005 0.00198 0.00047 0.00245 -1.45357 D65 2.68807 0.00019 0.00280 0.00082 0.00362 2.69169 D66 2.06225 -0.00009 0.00390 0.00202 0.00592 2.06817 D67 2.51926 0.00011 0.00413 0.00196 0.00609 2.52535 D68 -2.47603 0.00004 0.00047 0.00070 0.00117 -2.47486 D69 1.66806 0.00029 0.00129 0.00105 0.00234 1.67040 D70 -2.02936 0.00004 0.00339 0.00212 0.00552 -2.02384 D71 -0.94846 -0.00008 -0.00474 -0.00175 -0.00650 -0.95495 D72 -2.54754 0.00014 -0.00061 0.00040 -0.00021 -2.54774 D73 -3.00238 0.00025 -0.00001 0.00056 0.00056 -3.00182 D74 1.99795 0.00006 -0.00379 -0.00061 -0.00438 1.99357 D75 -2.11903 0.00035 -0.00398 -0.00102 -0.00499 -2.12401 D76 -2.09246 0.00015 0.00353 0.00096 0.00449 -2.08796 D77 -2.54730 0.00025 0.00413 0.00113 0.00525 -2.54204 D78 2.45303 0.00006 0.00035 -0.00004 0.00031 2.45335 D79 -1.66394 0.00035 0.00016 -0.00045 -0.00029 -1.66423 D80 -3.10512 -0.00025 0.00299 0.00096 0.00394 -3.10118 D81 2.72322 -0.00014 0.00358 0.00112 0.00470 2.72793 D82 1.44037 -0.00034 -0.00019 -0.00005 -0.00024 1.44013 D83 -2.67661 -0.00005 -0.00039 -0.00046 -0.00084 -2.67745 D84 2.01816 0.00030 0.00260 0.00063 0.00323 2.02139 D85 0.92368 -0.00076 -0.00182 -0.00032 -0.00213 0.92155 D86 -0.41965 -0.00028 0.00591 0.00221 0.00813 -0.41152 D87 -2.27516 -0.00013 0.00396 0.00138 0.00536 -2.26980 D88 1.27794 -0.00042 0.00268 0.00186 0.00453 1.28247 D89 -0.07519 0.00001 0.00674 0.00244 0.00919 -0.06599 D90 -1.93070 0.00015 0.00480 0.00162 0.00643 -1.92427 D91 1.62240 -0.00014 0.00351 0.00209 0.00560 1.62800 D92 1.62786 0.00011 0.00414 0.00131 0.00545 1.63331 D93 -0.22766 0.00026 0.00220 0.00048 0.00269 -0.22497 D94 -2.95774 -0.00003 0.00092 0.00095 0.00186 -2.95588 D95 -1.23442 0.00060 0.00527 0.00180 0.00708 -1.22735 D96 -3.08994 0.00074 0.00333 0.00097 0.00431 -3.08563 D97 0.46316 0.00045 0.00204 0.00144 0.00349 0.46665 D98 0.38303 0.00003 0.00429 0.00125 0.00554 0.38857 D99 -1.39454 -0.00107 0.00455 -0.00016 0.00439 -1.39015 D100 2.31255 0.00080 0.00042 0.00005 0.00047 2.31302 D101 0.03869 0.00004 0.00539 0.00158 0.00697 0.04566 D102 -1.73888 -0.00107 0.00565 0.00017 0.00582 -1.73306 D103 1.96821 0.00080 0.00152 0.00038 0.00189 1.97011 D104 -1.63597 0.00037 0.00347 0.00113 0.00460 -1.63138 D105 2.86964 -0.00074 0.00373 -0.00028 0.00345 2.87309 D106 0.29355 0.00113 -0.00040 -0.00007 -0.00048 0.29307 D107 1.22770 -0.00012 0.00250 0.00066 0.00316 1.23086 D108 -0.54987 -0.00123 0.00276 -0.00075 0.00201 -0.54786 D109 -3.12596 0.00065 -0.00137 -0.00054 -0.00191 -3.12788 Item Value Threshold Converged? Maximum Force 0.000087 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.015906 0.001800 NO RMS Displacement 0.002631 0.001200 NO Predicted change in Energy=-5.395025D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.546468 3.432870 -0.957072 2 1 0 0.608351 3.512601 -2.028236 3 6 0 -0.689896 3.433162 -0.374090 4 1 0 -1.559073 3.717030 -0.937882 5 1 0 -0.785955 3.523654 0.689890 6 6 0 1.685170 3.003458 -0.265898 7 1 0 1.730827 3.150000 0.796857 8 1 0 2.639633 3.032462 -0.759507 9 6 0 0.067468 0.867323 0.385176 10 1 0 0.007642 0.781385 1.455944 11 6 0 -1.049697 1.253752 -0.301350 12 1 0 -2.009323 1.266781 0.181246 13 1 0 -1.077273 1.186036 -1.370975 14 6 0 1.338849 0.903947 -0.198875 15 1 0 1.427634 0.738124 -1.256070 16 1 0 2.188126 0.578592 0.374183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075908 0.000000 3 C 1.366917 2.104270 0.000000 4 H 2.124716 2.434828 1.074203 0.000000 5 H 2.120395 3.054901 1.072133 1.812387 0.000000 6 C 1.399557 2.127111 2.416048 3.389080 2.700109 7 H 2.135179 3.061467 2.703922 3.762218 2.546615 8 H 2.140257 2.442604 3.375629 4.257885 3.751890 9 C 2.934809 3.621410 2.780937 3.537930 2.806648 10 H 3.625376 4.467651 3.296590 4.099147 2.955786 11 C 2.779616 3.291452 2.210107 2.594681 2.490897 12 H 3.538329 4.096063 2.596631 2.731097 2.617026 13 H 2.802875 2.947240 2.488657 2.612590 3.129934 14 C 2.756480 3.268832 3.247065 4.105791 3.488203 15 H 2.850879 2.994193 3.539075 4.230313 4.055356 16 H 3.551645 4.108006 4.122073 5.060909 4.197406 6 7 8 9 10 6 C 0.000000 7 H 1.073781 0.000000 8 H 1.074938 1.806104 0.000000 9 C 2.757522 2.854270 3.551642 0.000000 10 H 3.273599 3.002349 4.111320 1.075876 0.000000 11 C 3.246879 3.540216 4.121271 1.367006 2.104562 12 H 4.106733 4.232518 5.061169 2.124668 2.434874 13 H 3.486446 4.054882 4.195065 2.120395 3.054874 14 C 2.128938 2.487947 2.556741 1.399595 2.127337 15 H 2.485660 3.181757 2.641875 2.135517 3.061580 16 H 2.557859 2.645735 2.740545 2.140251 2.442508 11 12 13 14 15 11 C 0.000000 12 H 1.074221 0.000000 13 H 1.072120 1.812353 0.000000 14 C 2.416199 3.389158 2.700192 0.000000 15 H 2.704539 3.762715 2.547231 1.073797 0.000000 16 H 3.375749 4.257863 3.751985 1.074952 1.805968 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 1.435961 -0.009402 0.300518 2 1 0 1.806860 -0.007874 1.310473 3 6 0 1.074854 -1.203087 -0.259109 4 1 0 1.349244 -2.130359 0.208640 5 1 0 0.861776 -1.266051 -1.307966 6 6 0 1.034491 1.212610 -0.251085 7 1 0 0.898607 1.280290 -1.314082 8 1 0 1.352597 2.127520 0.215005 9 6 0 -1.436757 -0.009875 -0.299978 10 1 0 -1.813101 -0.008392 -1.307883 11 6 0 -1.073738 -1.203525 0.258700 12 1 0 -1.349869 -2.130777 -0.208104 13 1 0 -0.858170 -1.266377 1.307043 14 6 0 -1.034472 1.212341 0.250677 15 1 0 -0.895935 1.280567 1.313312 16 1 0 -1.354037 2.127080 -0.214784 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5665242 3.7209555 2.3524010 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.3547005711 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) = -231.617305922 A.U. after 10 cycles Convg = 0.4273D-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 0.000131068 -0.000013647 0.000248721 2 1 0.000032774 0.000023038 -0.000007458 3 6 0.000280174 0.001653523 -0.000143528 4 1 0.000005150 -0.000049979 -0.000037283 5 1 -0.000090909 0.000104157 0.000056282 6 6 -0.003751172 -0.021413265 0.000716748 7 1 0.000095473 0.000106006 0.000126907 8 1 0.000022255 -0.000167340 0.000039105 9 6 0.000108807 -0.000141049 -0.000316999 10 1 0.000046942 0.000142823 0.000027962 11 6 -0.000213402 -0.001745809 0.000163144 12 1 0.000018961 0.000105635 0.000034403 13 1 -0.000133082 -0.000101877 -0.000054398 14 6 0.003360521 0.021535275 -0.000738888 15 1 0.000010997 -0.000205087 -0.000088220 16 1 0.000075442 0.000167597 -0.000026497 ------------------------------------------------------------------- Cartesian Forces: Max 0.021535275 RMS 0.004460780 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004622512 RMS 0.000670543 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= -1.16D-05 DEPred=-5.40D-06 R= 2.15D+00 SS= 1.41D+00 RLast= 5.76D-02 DXNew= 2.4000D+00 1.7274D-01 Trust test= 2.15D+00 RLast= 5.76D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00266 0.00984 0.01401 0.01810 0.02470 Eigenvalues --- 0.02851 0.03160 0.03585 0.03851 0.04022 Eigenvalues --- 0.04253 0.04534 0.04766 0.04852 0.05428 Eigenvalues --- 0.05564 0.05876 0.06021 0.06206 0.06562 Eigenvalues --- 0.06769 0.07740 0.09406 0.09590 0.09809 Eigenvalues --- 0.10533 0.25528 0.25856 0.26032 0.26231 Eigenvalues --- 0.27450 0.27805 0.29071 0.29391 0.31952 Eigenvalues --- 0.32053 0.33080 0.36505 0.36527 0.39156 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-3.88816271D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.58309 -2.84613 1.49834 -0.31772 0.08242 Iteration 1 RMS(Cart)= 0.00176768 RMS(Int)= 0.00000518 Iteration 2 RMS(Cart)= 0.00000244 RMS(Int)= 0.00000368 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000368 Iteration 1 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000306 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03317 0.00001 0.00018 -0.00012 0.00006 2.03323 R2 2.58310 0.00010 -0.00018 0.00038 0.00019 2.58329 R3 2.64478 0.00103 -0.00065 0.00010 -0.00055 2.64423 R4 5.54598 -0.00056 -0.00071 -0.00016 -0.00087 5.54511 R5 5.25271 -0.00007 0.00225 0.00038 0.00264 5.25535 R6 5.29667 -0.00014 0.00874 0.00126 0.01001 5.30667 R7 5.20899 -0.00206 -0.00104 -0.00026 -0.00129 5.20770 R8 5.38738 -0.00062 0.00075 0.00026 0.00101 5.38839 R9 2.02995 -0.00011 0.00024 -0.00022 0.00002 2.02996 R10 2.02604 0.00005 0.00026 -0.00014 0.00012 2.02616 R11 5.25521 -0.00009 0.00107 0.00010 0.00118 5.25639 R12 4.17650 0.00039 -0.00002 0.00000 -0.00001 4.17649 R13 4.90692 0.00033 -0.00221 -0.00019 -0.00240 4.90452 R14 4.70288 0.00034 0.00154 0.00017 0.00172 4.70460 R15 4.90324 0.00036 -0.00103 0.00028 -0.00075 4.90248 R16 5.30380 -0.00017 0.00503 0.00058 0.00562 5.30941 R17 4.70711 0.00033 -0.00088 -0.00021 -0.00108 4.70604 R18 2.02915 0.00087 0.00025 -0.00001 0.00023 2.02939 R19 2.03134 0.00122 0.00025 -0.00024 0.00001 2.03135 R20 5.21096 -0.00211 -0.00166 -0.00036 -0.00202 5.20894 R21 4.02311 -0.00462 0.00002 0.00000 0.00001 4.02312 R22 4.69722 -0.00233 0.00267 0.00074 0.00340 4.70062 R23 4.83365 -0.00285 -0.00412 -0.00060 -0.00472 4.82893 R24 5.39379 -0.00064 -0.00140 -0.00049 -0.00188 5.39191 R25 4.70154 -0.00242 0.00105 0.00026 0.00131 4.70285 R26 4.83154 -0.00287 -0.00252 -0.00049 -0.00302 4.82852 R27 2.03311 0.00001 0.00029 -0.00019 0.00010 2.03321 R28 2.58327 0.00009 0.00020 -0.00016 0.00004 2.58330 R29 2.64485 0.00105 -0.00070 0.00016 -0.00054 2.64431 R30 2.02998 -0.00010 0.00003 -0.00001 0.00002 2.03000 R31 2.02601 0.00005 0.00008 0.00008 0.00017 2.02618 R32 2.02918 0.00085 0.00025 -0.00005 0.00019 2.02938 R33 2.03137 0.00119 0.00023 -0.00027 -0.00004 2.03133 A1 2.06760 0.00002 -0.00052 0.00004 -0.00048 2.06713 A2 2.05739 0.00006 -0.00034 -0.00012 -0.00047 2.05692 A3 2.12882 0.00014 0.00175 -0.00003 0.00172 2.13053 A4 1.90285 0.00006 0.00277 0.00022 0.00298 1.90584 A5 1.51648 0.00004 0.00317 0.00026 0.00344 1.51992 A6 1.90213 0.00010 0.00059 -0.00034 0.00025 1.90238 A7 1.51863 -0.00013 0.00061 -0.00031 0.00029 1.51892 A8 2.12392 -0.00019 0.00119 0.00006 0.00126 2.12518 A9 1.71418 0.00044 0.00064 0.00013 0.00077 1.71495 A10 1.90128 0.00048 -0.00022 0.00000 -0.00021 1.90107 A11 1.68119 -0.00061 -0.00032 -0.00011 -0.00043 1.68076 A12 1.87372 -0.00064 0.00027 0.00005 0.00032 1.87404 A13 0.75573 0.00010 -0.00029 -0.00003 -0.00032 0.75541 A14 0.75556 0.00033 0.00005 0.00009 0.00014 0.75569 A15 0.90325 0.00036 0.00010 0.00000 0.00009 0.90334 A16 1.00179 0.00030 0.00034 0.00007 0.00041 1.00220 A17 1.01421 0.00039 0.00012 0.00000 0.00011 1.01432 A18 0.93459 0.00025 0.00058 0.00011 0.00069 0.93528 A19 2.10374 0.00002 -0.00110 0.00018 -0.00093 2.10281 A20 2.09938 0.00008 0.00087 0.00008 0.00094 2.10032 A21 2.15392 -0.00029 0.00139 0.00009 0.00148 2.15540 A22 2.01092 -0.00001 0.00025 -0.00035 -0.00009 2.01083 A23 2.22368 0.00009 -0.00088 0.00017 -0.00071 2.22296 A24 1.49229 0.00007 0.00156 0.00029 0.00185 1.49414 A25 1.47307 0.00004 -0.00288 0.00000 -0.00289 1.47018 A26 1.38233 0.00000 -0.00300 -0.00029 -0.00329 1.37904 A27 2.04856 -0.00005 -0.00106 -0.00013 -0.00120 2.04735 A28 0.80961 -0.00001 -0.00013 0.00000 -0.00013 0.80948 A29 0.82119 0.00004 0.00000 0.00002 0.00002 0.82121 A30 0.72762 -0.00007 0.00018 -0.00007 0.00011 0.72773 A31 2.07317 -0.00020 0.00087 0.00022 0.00109 2.07426 A32 2.07988 -0.00045 -0.00036 0.00023 -0.00013 2.07975 A33 2.18271 0.00113 0.00036 -0.00013 0.00023 2.18294 A34 1.99659 -0.00031 0.00027 -0.00034 -0.00007 1.99652 A35 2.12122 0.00113 0.00024 0.00005 0.00029 2.12150 A36 1.44380 0.00036 -0.00006 0.00029 0.00023 1.44403 A37 2.27867 0.00078 -0.00150 -0.00009 -0.00159 2.27709 A38 1.50441 0.00010 -0.00137 -0.00001 -0.00138 1.50303 A39 1.53668 0.00016 -0.00165 -0.00049 -0.00212 1.53456 A40 0.83292 0.00067 0.00006 0.00009 0.00015 0.83307 A41 0.82561 0.00073 0.00030 0.00011 0.00041 0.82602 A42 0.73188 0.00076 0.00043 -0.00018 0.00025 0.73213 A43 0.75528 0.00010 -0.00005 0.00004 -0.00002 0.75527 A44 0.75501 0.00036 0.00027 0.00011 0.00038 0.75539 A45 2.13422 0.00011 -0.00148 -0.00046 -0.00193 2.13229 A46 0.90277 0.00036 0.00022 0.00013 0.00035 0.90312 A47 1.00060 0.00034 0.00080 0.00021 0.00101 1.00162 A48 1.90740 0.00003 0.00031 -0.00034 -0.00003 1.90737 A49 1.68033 -0.00059 -0.00011 0.00003 -0.00008 1.68025 A50 1.01320 0.00038 0.00059 0.00013 0.00072 1.01392 A51 0.93307 0.00028 0.00129 0.00025 0.00155 0.93462 A52 1.52141 0.00001 0.00048 -0.00029 0.00019 1.52160 A53 1.87209 -0.00062 0.00093 0.00022 0.00115 1.87324 A54 1.90656 0.00007 -0.00239 -0.00050 -0.00288 1.90367 A55 1.71315 0.00045 0.00110 0.00025 0.00135 1.71450 A56 1.52352 -0.00017 -0.00253 -0.00053 -0.00306 1.52045 A57 1.89929 0.00053 0.00065 0.00020 0.00086 1.90015 A58 2.06799 0.00001 -0.00024 -0.00034 -0.00058 2.06741 A59 2.05773 0.00004 -0.00118 0.00024 -0.00094 2.05679 A60 2.12398 -0.00017 0.00115 0.00003 0.00118 2.12516 A61 0.81013 -0.00001 -0.00041 0.00002 -0.00040 0.80974 A62 0.82121 0.00004 0.00002 0.00004 0.00006 0.82128 A63 2.22617 0.00007 -0.00178 -0.00008 -0.00186 2.22430 A64 0.72768 -0.00007 0.00031 -0.00017 0.00014 0.72783 A65 2.15556 -0.00030 0.00059 0.00000 0.00059 2.15616 A66 1.49405 0.00005 0.00103 0.00003 0.00106 1.49511 A67 1.37980 0.00001 -0.00158 -0.00010 -0.00168 1.37812 A68 1.47541 0.00003 -0.00369 -0.00030 -0.00400 1.47141 A69 2.04575 -0.00004 0.00063 0.00001 0.00063 2.04638 A70 2.10350 0.00003 -0.00090 0.00011 -0.00079 2.10271 A71 2.09926 0.00009 0.00067 0.00022 0.00089 2.10015 A72 2.01086 -0.00002 0.00025 -0.00037 -0.00011 2.01075 A73 0.83271 0.00071 0.00019 0.00009 0.00027 0.83299 A74 0.82597 0.00072 0.00011 0.00010 0.00021 0.82617 A75 2.28026 0.00078 -0.00255 -0.00017 -0.00273 2.27754 A76 0.73181 0.00075 0.00031 -0.00011 0.00020 0.73201 A77 2.11814 0.00120 0.00138 0.00041 0.00179 2.11993 A78 1.50616 0.00007 -0.00255 -0.00007 -0.00262 1.50354 A79 2.18395 0.00111 -0.00016 -0.00020 -0.00036 2.18359 A80 1.44104 0.00045 0.00111 0.00054 0.00164 1.44268 A81 1.53771 0.00017 -0.00242 -0.00053 -0.00294 1.53477 A82 2.07364 -0.00033 0.00056 0.00030 0.00086 2.07450 A83 2.07979 -0.00042 -0.00028 0.00020 -0.00008 2.07971 A84 1.99631 -0.00022 0.00068 -0.00048 0.00021 1.99653 D1 -0.22719 0.00026 0.00421 -0.00017 0.00403 -0.22316 D2 -2.95931 0.00001 0.00408 0.00018 0.00426 -2.95504 D3 1.62742 0.00014 0.00663 0.00047 0.00710 1.63452 D4 -3.08454 0.00069 0.00290 -0.00005 0.00285 -3.08169 D5 0.46653 0.00044 0.00278 0.00031 0.00308 0.46961 D6 -1.22992 0.00057 0.00533 0.00059 0.00591 -1.22401 D7 -2.26716 -0.00018 0.00328 0.00013 0.00341 -2.26375 D8 1.28391 -0.00043 0.00315 0.00049 0.00364 1.28755 D9 -0.41254 -0.00030 0.00570 0.00077 0.00647 -0.40607 D10 -1.92159 0.00012 0.00381 0.00019 0.00400 -1.91759 D11 1.62948 -0.00013 0.00368 0.00054 0.00423 1.63371 D12 -0.06697 0.00000 0.00624 0.00083 0.00706 -0.05991 D13 2.87647 -0.00080 -0.00200 0.00017 -0.00183 2.87464 D14 0.29657 0.00113 -0.00358 0.00006 -0.00352 0.29305 D15 -1.62537 0.00036 -0.00110 0.00066 -0.00043 -1.62581 D16 -0.54777 -0.00124 -0.00073 0.00007 -0.00066 -0.54843 D17 -3.12767 0.00069 -0.00231 -0.00004 -0.00235 -3.13002 D18 1.23357 -0.00008 0.00017 0.00057 0.00074 1.23431 D19 -1.39177 -0.00109 0.00097 0.00031 0.00128 -1.39049 D20 2.31152 0.00083 -0.00061 0.00020 -0.00042 2.31111 D21 0.38958 0.00006 0.00187 0.00080 0.00267 0.39225 D22 -1.73476 -0.00108 0.00180 0.00046 0.00227 -1.73249 D23 1.96853 0.00084 0.00022 0.00035 0.00058 1.96911 D24 0.04659 0.00007 0.00270 0.00096 0.00366 0.05025 D25 -2.43151 0.00000 0.00091 0.00002 0.00093 -2.43058 D26 2.41998 -0.00006 -0.00112 -0.00028 -0.00140 2.41858 D27 3.13829 0.00002 -0.00370 -0.00037 -0.00406 3.13422 D28 -1.71743 -0.00002 0.00451 0.00071 0.00523 -1.71220 D29 3.13405 -0.00008 0.00248 0.00041 0.00290 3.13695 D30 -2.43082 0.00000 -0.00010 0.00033 0.00023 -2.43059 D31 3.13235 -0.00004 0.00330 0.00058 0.00387 3.13622 D32 1.70065 -0.00010 0.00126 0.00027 0.00154 1.70219 D33 2.41897 -0.00003 -0.00132 0.00019 -0.00113 2.41784 D34 -1.45582 -0.00005 0.00349 -0.00010 0.00338 -1.45244 D35 -2.47692 0.00007 0.00283 0.00017 0.00300 -2.47392 D36 -1.98126 0.00005 -0.00443 -0.00053 -0.00496 -1.98622 D37 2.69101 0.00016 0.00305 0.00001 0.00306 2.69407 D38 1.66991 0.00027 0.00240 0.00029 0.00268 1.67259 D39 2.16557 0.00025 -0.00487 -0.00041 -0.00528 2.16029 D40 3.08946 -0.00021 0.00475 0.00049 0.00524 3.09470 D41 2.06836 -0.00010 0.00409 0.00077 0.00486 2.07322 D42 2.56402 -0.00012 -0.00317 0.00007 -0.00310 2.56092 D43 -2.73655 0.00000 0.00463 0.00044 0.00507 -2.73148 D44 2.52554 0.00012 0.00398 0.00071 0.00469 2.53023 D45 3.02120 0.00010 -0.00328 0.00001 -0.00327 3.01793 D46 2.45582 0.00003 -0.00144 -0.00007 -0.00150 2.45431 D47 1.44277 -0.00033 -0.00173 0.00018 -0.00154 1.44123 D48 1.99581 0.00004 -0.00156 -0.00077 -0.00234 1.99347 D49 -1.66348 0.00032 -0.00145 -0.00009 -0.00155 -1.66503 D50 -2.67652 -0.00004 -0.00174 0.00016 -0.00159 -2.67811 D51 -2.12349 0.00033 -0.00157 -0.00080 -0.00238 -2.12587 D52 -2.08798 0.00011 0.00172 0.00046 0.00218 -2.08580 D53 -3.10103 -0.00025 0.00143 0.00071 0.00214 -3.09889 D54 -2.54799 0.00012 0.00160 -0.00024 0.00135 -2.54664 D55 -2.54211 0.00022 0.00230 0.00053 0.00282 -2.53928 D56 2.72803 -0.00014 0.00200 0.00078 0.00278 2.73082 D57 -3.00211 0.00023 0.00217 -0.00018 0.00199 -3.00012 D58 2.56373 -0.00012 -0.00309 0.00010 -0.00299 2.56074 D59 3.02091 0.00009 -0.00325 0.00006 -0.00319 3.01773 D60 -1.97930 0.00003 -0.00636 -0.00026 -0.00661 -1.98591 D61 2.16596 0.00026 -0.00510 -0.00042 -0.00551 2.16045 D62 3.08945 -0.00020 0.00467 0.00054 0.00520 3.09465 D63 -2.73655 0.00000 0.00451 0.00049 0.00500 -2.73154 D64 -1.45357 -0.00006 0.00140 0.00018 0.00157 -1.45200 D65 2.69169 0.00017 0.00266 0.00001 0.00267 2.69436 D66 2.06817 -0.00009 0.00433 0.00065 0.00498 2.07315 D67 2.52535 0.00012 0.00418 0.00060 0.00478 2.53013 D68 -2.47486 0.00005 0.00107 0.00029 0.00135 -2.47350 D69 1.67040 0.00029 0.00233 0.00013 0.00245 1.67285 D70 -2.02384 0.00008 0.00450 0.00078 0.00527 -2.01857 D71 -0.95495 -0.00007 -0.00414 -0.00054 -0.00469 -0.95964 D72 -2.54774 0.00013 0.00150 -0.00031 0.00119 -2.54656 D73 -3.00182 0.00023 0.00201 -0.00020 0.00181 -3.00001 D74 1.99357 0.00006 -0.00072 -0.00026 -0.00098 1.99258 D75 -2.12401 0.00034 -0.00140 -0.00072 -0.00212 -2.12613 D76 -2.08796 0.00013 0.00189 0.00035 0.00223 -2.08573 D77 -2.54204 0.00023 0.00240 0.00046 0.00286 -2.53918 D78 2.45335 0.00006 -0.00033 0.00040 0.00007 2.45341 D79 -1.66423 0.00034 -0.00101 -0.00006 -0.00107 -1.66531 D80 -3.10118 -0.00025 0.00144 0.00071 0.00216 -3.09902 D81 2.72793 -0.00015 0.00195 0.00083 0.00278 2.73071 D82 1.44013 -0.00032 -0.00077 0.00076 -0.00001 1.44012 D83 -2.67745 -0.00004 -0.00145 0.00031 -0.00115 -2.67860 D84 2.02139 0.00029 0.00077 0.00015 0.00092 2.02231 D85 0.92155 -0.00074 -0.00063 -0.00028 -0.00091 0.92063 D86 -0.41152 -0.00029 0.00545 0.00052 0.00596 -0.40556 D87 -2.26980 -0.00015 0.00426 0.00037 0.00463 -2.26517 D88 1.28247 -0.00042 0.00415 0.00055 0.00470 1.28717 D89 -0.06599 -0.00001 0.00595 0.00060 0.00655 -0.05944 D90 -1.92427 0.00013 0.00476 0.00046 0.00522 -1.91905 D91 1.62800 -0.00013 0.00466 0.00063 0.00529 1.63329 D92 1.63331 0.00010 0.00318 -0.00006 0.00311 1.63642 D93 -0.22497 0.00024 0.00199 -0.00021 0.00179 -0.22318 D94 -2.95588 -0.00002 0.00189 -0.00003 0.00185 -2.95403 D95 -1.22735 0.00056 0.00448 0.00019 0.00466 -1.22269 D96 -3.08563 0.00070 0.00329 0.00004 0.00333 -3.08230 D97 0.46665 0.00044 0.00319 0.00022 0.00340 0.47005 D98 0.38857 0.00003 0.00235 0.00092 0.00327 0.39184 D99 -1.39015 -0.00111 0.00043 0.00005 0.00048 -1.38967 D100 2.31302 0.00082 -0.00165 0.00015 -0.00150 2.31152 D101 0.04566 0.00003 0.00315 0.00108 0.00424 0.04990 D102 -1.73306 -0.00111 0.00123 0.00021 0.00145 -1.73161 D103 1.97011 0.00083 -0.00084 0.00031 -0.00053 1.96958 D104 -1.63138 0.00036 0.00249 0.00122 0.00371 -1.62767 D105 2.87309 -0.00078 0.00057 0.00035 0.00092 2.87401 D106 0.29307 0.00115 -0.00150 0.00045 -0.00105 0.29201 D107 1.23086 -0.00010 0.00135 0.00088 0.00223 1.23309 D108 -0.54786 -0.00124 -0.00058 0.00001 -0.00056 -0.54842 D109 -3.12788 0.00069 -0.00265 0.00011 -0.00254 -3.13042 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.009736 0.001800 NO RMS Displacement 0.001768 0.001200 NO Predicted change in Energy=-8.399847D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.547424 3.433172 -0.955813 2 1 0 0.611492 3.515298 -2.026699 3 6 0 -0.690470 3.432858 -0.375848 4 1 0 -1.558008 3.715093 -0.942991 5 1 0 -0.790287 3.524894 0.687716 6 6 0 1.685139 3.003297 -0.263892 7 1 0 1.730690 3.148470 0.799180 8 1 0 2.639855 3.031310 -0.757084 9 6 0 0.068289 0.866958 0.384098 10 1 0 0.010546 0.781890 1.455102 11 6 0 -1.050426 1.253590 -0.299826 12 1 0 -2.008198 1.268748 0.186398 13 1 0 -1.082283 1.183971 -1.369299 14 6 0 1.338826 0.903647 -0.201096 15 1 0 1.427499 0.737904 -1.258416 16 1 0 2.188862 0.580074 0.371809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075939 0.000000 3 C 1.367019 2.104093 0.000000 4 H 2.124261 2.433325 1.074211 0.000000 5 H 2.121102 3.055016 1.072195 1.812395 0.000000 6 C 1.399265 2.126582 2.416728 3.389075 2.702842 7 H 2.135691 3.061496 2.706212 3.764539 2.551362 8 H 2.139920 2.441398 3.376041 4.257250 3.754591 9 C 2.934346 3.622253 2.781560 3.538062 2.809620 10 H 3.623540 4.467168 3.297186 4.100596 2.958764 11 C 2.781011 3.295358 2.210104 2.594282 2.490329 12 H 3.538443 4.099702 2.595361 2.731811 2.612436 13 H 2.808170 2.955695 2.489569 2.610485 3.129935 14 C 2.755795 3.268418 3.247382 4.104422 3.491997 15 H 2.851415 2.995003 3.539421 4.228049 4.058734 16 H 3.549235 4.105664 4.121641 5.059257 4.200845 6 7 8 9 10 6 C 0.000000 7 H 1.073905 0.000000 8 H 1.074945 1.806174 0.000000 9 C 2.756455 2.853274 3.549602 0.000000 10 H 3.270146 2.998305 4.106936 1.075927 0.000000 11 C 3.247473 3.540197 4.121595 1.367025 2.104265 12 H 4.105138 4.229438 5.059761 2.124222 2.433509 13 H 3.491489 4.058864 4.200212 2.121017 3.055026 14 C 2.128944 2.488642 2.555141 1.399308 2.126533 15 H 2.487462 3.183781 2.642131 2.135875 3.061515 16 H 2.555360 2.643715 2.736120 2.139927 2.441171 11 12 13 14 15 11 C 0.000000 12 H 1.074231 0.000000 13 H 1.072210 1.812374 0.000000 14 C 2.416760 3.389103 2.702785 0.000000 15 H 2.706462 3.764744 2.551524 1.073900 0.000000 16 H 3.376049 4.257225 3.754536 1.074934 1.806162 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 1.436024 -0.009365 0.299786 2 1 0 1.809054 -0.006299 1.308986 3 6 0 1.074428 -1.204367 -0.256953 4 1 0 1.347685 -2.130077 0.214556 5 1 0 0.862713 -1.271155 -1.305914 6 6 0 1.034708 1.212031 -0.252556 7 1 0 0.897921 1.279946 -1.315547 8 1 0 1.352140 2.127170 0.213558 9 6 0 -1.436469 -0.008264 -0.299520 10 1 0 -1.811264 -0.004614 -1.308051 11 6 0 -1.075151 -1.203586 0.256728 12 1 0 -1.350256 -2.129024 -0.214286 13 1 0 -0.862635 -1.270496 1.305535 14 6 0 -1.033480 1.212811 0.252421 15 1 0 -0.895271 1.280801 1.315218 16 1 0 -1.350448 2.128202 -0.213490 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5649471 3.7215631 2.3519020 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.3459769970 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) = -231.617310944 A.U. after 10 cycles Convg = 0.3625D-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 0.000007679 0.000141100 0.000084493 2 1 0.000004897 -0.000123803 -0.000011184 3 6 0.000288352 0.001564490 -0.000099505 4 1 -0.000005941 0.000047698 0.000016676 5 1 -0.000021096 0.000035540 0.000020306 6 6 -0.003618547 -0.021451803 0.000689252 7 1 0.000018108 0.000033216 0.000040191 8 1 0.000029746 -0.000034312 0.000058912 9 6 0.000049565 -0.000115231 -0.000092877 10 1 0.000022445 0.000156580 0.000018764 11 6 -0.000243662 -0.001660711 0.000076410 12 1 -0.000009442 0.000007581 -0.000018647 13 1 -0.000039946 -0.000028293 -0.000006965 14 6 0.003479016 0.021513618 -0.000692918 15 1 -0.000011235 -0.000093717 -0.000027687 16 1 0.000050061 0.000008047 -0.000055222 ------------------------------------------------------------------- Cartesian Forces: Max 0.021513618 RMS 0.004459671 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004614438 RMS 0.000669053 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= -5.02D-06 DEPred=-8.40D-07 R= 5.98D+00 SS= 1.41D+00 RLast= 4.04D-02 DXNew= 2.4000D+00 1.2122D-01 Trust test= 5.98D+00 RLast= 4.04D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00246 0.00790 0.01408 0.01809 0.02470 Eigenvalues --- 0.02578 0.03118 0.03592 0.03850 0.04016 Eigenvalues --- 0.04212 0.04433 0.04753 0.04766 0.05406 Eigenvalues --- 0.05481 0.05708 0.06024 0.06203 0.06515 Eigenvalues --- 0.06779 0.07304 0.09369 0.09554 0.09772 Eigenvalues --- 0.10358 0.25514 0.25688 0.26035 0.26086 Eigenvalues --- 0.27436 0.27812 0.29066 0.29331 0.31900 Eigenvalues --- 0.31952 0.33047 0.36482 0.36527 0.38356 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-3.35329521D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.56940 -0.98890 0.62916 -0.22325 0.01359 Iteration 1 RMS(Cart)= 0.00056081 RMS(Int)= 0.00000094 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000088 Iteration 1 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000205 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03323 0.00000 0.00000 0.00002 0.00002 2.03325 R2 2.58329 0.00009 0.00010 -0.00010 0.00000 2.58329 R3 2.64423 0.00108 -0.00024 0.00009 -0.00015 2.64408 R4 5.54511 -0.00054 -0.00063 0.00003 -0.00060 5.54451 R5 5.25535 -0.00008 0.00047 0.00018 0.00065 5.25600 R6 5.30667 -0.00019 0.00265 0.00051 0.00317 5.30984 R7 5.20770 -0.00202 -0.00060 0.00001 -0.00059 5.20711 R8 5.38839 -0.00063 0.00064 0.00001 0.00065 5.38904 R9 2.02996 -0.00010 -0.00003 0.00007 0.00004 2.03000 R10 2.02616 0.00002 0.00003 0.00004 0.00008 2.02623 R11 5.25639 -0.00008 0.00012 0.00004 0.00016 5.25655 R12 4.17649 0.00037 0.00001 0.00000 0.00001 4.17651 R13 4.90452 0.00035 -0.00059 0.00002 -0.00057 4.90396 R14 4.70460 0.00031 0.00067 0.00010 0.00077 4.70537 R15 4.90248 0.00037 -0.00007 0.00034 0.00027 4.90275 R16 5.30941 -0.00019 0.00164 0.00017 0.00181 5.31122 R17 4.70604 0.00031 0.00012 -0.00001 0.00011 4.70615 R18 2.02939 0.00083 0.00010 0.00000 0.00010 2.02948 R19 2.03135 0.00120 -0.00002 0.00005 0.00003 2.03138 R20 5.20894 -0.00208 -0.00073 -0.00034 -0.00106 5.20788 R21 4.02312 -0.00461 0.00000 0.00000 0.00000 4.02312 R22 4.70062 -0.00237 0.00145 0.00047 0.00192 4.70254 R23 4.82893 -0.00280 -0.00128 -0.00005 -0.00133 4.82760 R24 5.39191 -0.00066 0.00001 -0.00073 -0.00072 5.39119 R25 4.70285 -0.00244 0.00088 0.00009 0.00097 4.70382 R26 4.82852 -0.00283 -0.00099 -0.00012 -0.00111 4.82741 R27 2.03321 0.00001 -0.00001 0.00005 0.00004 2.03325 R28 2.58330 0.00011 -0.00006 0.00012 0.00005 2.58336 R29 2.64431 0.00110 -0.00023 0.00005 -0.00018 2.64413 R30 2.03000 -0.00010 0.00001 0.00001 0.00001 2.03002 R31 2.02618 0.00001 0.00010 -0.00004 0.00005 2.02623 R32 2.02938 0.00083 0.00008 0.00002 0.00010 2.02948 R33 2.03133 0.00118 -0.00005 0.00007 0.00003 2.03136 A1 2.06713 0.00002 -0.00015 0.00007 -0.00008 2.06705 A2 2.05692 0.00006 -0.00015 -0.00005 -0.00020 2.05672 A3 2.13053 0.00013 0.00018 -0.00019 0.00000 2.13053 A4 1.90584 0.00004 0.00052 -0.00006 0.00045 1.90629 A5 1.51992 0.00003 0.00062 -0.00003 0.00059 1.52051 A6 1.90238 0.00009 -0.00019 -0.00035 -0.00055 1.90184 A7 1.51892 -0.00014 -0.00018 -0.00035 -0.00052 1.51840 A8 2.12518 -0.00019 0.00035 -0.00010 0.00025 2.12543 A9 1.71495 0.00045 0.00028 0.00002 0.00030 1.71525 A10 1.90107 0.00048 0.00002 -0.00012 -0.00010 1.90096 A11 1.68076 -0.00060 -0.00003 -0.00013 -0.00016 1.68060 A12 1.87404 -0.00064 0.00021 -0.00009 0.00012 1.87416 A13 0.75541 0.00009 -0.00003 -0.00002 -0.00005 0.75536 A14 0.75569 0.00033 0.00004 -0.00001 0.00003 0.75573 A15 0.90334 0.00037 0.00004 -0.00001 0.00003 0.90338 A16 1.00220 0.00030 0.00010 -0.00007 0.00003 1.00223 A17 1.01432 0.00039 0.00008 -0.00007 0.00001 1.01433 A18 0.93528 0.00024 0.00021 -0.00012 0.00009 0.93536 A19 2.10281 0.00001 -0.00003 -0.00008 -0.00011 2.10270 A20 2.10032 0.00007 0.00023 -0.00003 0.00019 2.10052 A21 2.15540 -0.00029 0.00026 0.00011 0.00037 2.15577 A22 2.01083 0.00001 -0.00029 0.00000 -0.00029 2.01055 A23 2.22296 0.00010 -0.00009 0.00019 0.00010 2.22306 A24 1.49414 0.00007 0.00040 0.00026 0.00066 1.49479 A25 1.47018 0.00007 -0.00063 0.00009 -0.00053 1.46965 A26 1.37904 0.00002 -0.00057 -0.00010 -0.00067 1.37837 A27 2.04735 -0.00004 -0.00012 -0.00005 -0.00017 2.04718 A28 0.80948 -0.00001 0.00002 0.00000 0.00003 0.80950 A29 0.82121 0.00003 0.00004 0.00000 0.00004 0.82126 A30 0.72773 -0.00007 -0.00007 -0.00001 -0.00008 0.72766 A31 2.07426 -0.00023 0.00045 -0.00007 0.00038 2.07464 A32 2.07975 -0.00044 0.00002 0.00010 0.00012 2.07986 A33 2.18294 0.00112 -0.00004 0.00001 -0.00003 2.18291 A34 1.99652 -0.00028 -0.00029 0.00000 -0.00029 1.99624 A35 2.12150 0.00113 0.00029 0.00004 0.00032 2.12182 A36 1.44403 0.00037 0.00030 0.00023 0.00053 1.44456 A37 2.27709 0.00081 -0.00051 0.00000 -0.00052 2.27657 A38 1.50303 0.00013 -0.00046 0.00016 -0.00030 1.50273 A39 1.53456 0.00018 -0.00070 -0.00029 -0.00099 1.53358 A40 0.83307 0.00067 0.00003 0.00000 0.00003 0.83310 A41 0.82602 0.00074 0.00013 0.00009 0.00022 0.82624 A42 0.73213 0.00075 -0.00004 -0.00002 -0.00007 0.73206 A43 0.75527 0.00009 0.00002 -0.00003 -0.00001 0.75526 A44 0.75539 0.00036 0.00013 0.00005 0.00017 0.75557 A45 2.13229 0.00012 -0.00062 -0.00040 -0.00102 2.13127 A46 0.90312 0.00036 0.00012 0.00000 0.00012 0.90324 A47 1.00162 0.00033 0.00030 0.00000 0.00031 1.00193 A48 1.90737 0.00003 -0.00020 -0.00024 -0.00044 1.90693 A49 1.68025 -0.00059 0.00006 -0.00003 0.00003 1.68028 A50 1.01392 0.00038 0.00019 -0.00003 0.00016 1.01408 A51 0.93462 0.00027 0.00042 -0.00005 0.00037 0.93500 A52 1.52160 0.00002 -0.00014 -0.00024 -0.00038 1.52122 A53 1.87324 -0.00063 0.00036 0.00006 0.00042 1.87366 A54 1.90367 0.00008 -0.00082 -0.00049 -0.00131 1.90237 A55 1.71450 0.00044 0.00043 0.00008 0.00050 1.71501 A56 1.52045 -0.00015 -0.00086 -0.00053 -0.00138 1.51907 A57 1.90015 0.00052 0.00032 0.00002 0.00034 1.90049 A58 2.06741 0.00002 -0.00028 0.00002 -0.00026 2.06715 A59 2.05679 0.00004 -0.00012 0.00000 -0.00013 2.05667 A60 2.12516 -0.00017 0.00032 -0.00009 0.00023 2.12539 A61 0.80974 -0.00002 -0.00004 -0.00007 -0.00010 0.80963 A62 0.82128 0.00003 0.00002 -0.00004 -0.00002 0.82126 A63 2.22430 0.00009 -0.00043 -0.00005 -0.00047 2.22383 A64 0.72783 -0.00007 -0.00007 -0.00001 -0.00008 0.72775 A65 2.15616 -0.00029 0.00005 -0.00004 0.00001 2.15616 A66 1.49511 0.00006 0.00014 0.00012 0.00026 1.49536 A67 1.37812 0.00002 -0.00029 0.00000 -0.00029 1.37782 A68 1.47141 0.00006 -0.00092 -0.00009 -0.00100 1.47041 A69 2.04638 -0.00004 0.00021 0.00007 0.00028 2.04666 A70 2.10271 0.00002 0.00001 -0.00006 -0.00004 2.10266 A71 2.10015 0.00007 0.00036 0.00000 0.00036 2.10051 A72 2.01075 0.00000 -0.00040 0.00004 -0.00036 2.01038 A73 0.83299 0.00070 0.00010 -0.00001 0.00009 0.83308 A74 0.82617 0.00073 0.00009 0.00006 0.00015 0.82632 A75 2.27754 0.00082 -0.00070 -0.00002 -0.00072 2.27682 A76 0.73201 0.00074 -0.00003 0.00001 -0.00002 0.73199 A77 2.11993 0.00118 0.00071 0.00029 0.00099 2.12092 A78 1.50354 0.00012 -0.00070 0.00015 -0.00055 1.50299 A79 2.18359 0.00110 -0.00014 -0.00014 -0.00028 2.18331 A80 1.44268 0.00044 0.00068 0.00043 0.00111 1.44380 A81 1.53477 0.00020 -0.00083 -0.00026 -0.00109 1.53367 A82 2.07450 -0.00035 0.00028 -0.00008 0.00020 2.07470 A83 2.07971 -0.00042 0.00008 0.00011 0.00019 2.07990 A84 1.99653 -0.00020 -0.00023 -0.00004 -0.00027 1.99626 D1 -0.22316 0.00022 0.00066 -0.00043 0.00023 -0.22293 D2 -2.95504 -0.00002 0.00099 -0.00013 0.00086 -2.95419 D3 1.63452 0.00010 0.00142 -0.00003 0.00139 1.63591 D4 -3.08169 0.00067 0.00048 -0.00010 0.00038 -3.08131 D5 0.46961 0.00044 0.00080 0.00021 0.00100 0.47061 D6 -1.22401 0.00055 0.00123 0.00030 0.00153 -1.22248 D7 -2.26375 -0.00020 0.00077 -0.00005 0.00073 -2.26302 D8 1.28755 -0.00044 0.00109 0.00026 0.00135 1.28890 D9 -0.40607 -0.00032 0.00153 0.00035 0.00188 -0.40419 D10 -1.91759 0.00009 0.00092 0.00003 0.00096 -1.91663 D11 1.63371 -0.00014 0.00125 0.00034 0.00158 1.63530 D12 -0.05991 -0.00002 0.00168 0.00043 0.00211 -0.05780 D13 2.87464 -0.00076 -0.00052 0.00042 -0.00010 2.87454 D14 0.29305 0.00117 -0.00080 0.00037 -0.00042 0.29263 D15 -1.62581 0.00038 0.00026 0.00070 0.00095 -1.62485 D16 -0.54843 -0.00122 -0.00034 0.00011 -0.00023 -0.54865 D17 -3.13002 0.00072 -0.00061 0.00006 -0.00055 -3.13057 D18 1.23431 -0.00008 0.00044 0.00039 0.00083 1.23514 D19 -1.39049 -0.00108 0.00002 0.00025 0.00027 -1.39022 D20 2.31111 0.00086 -0.00026 0.00020 -0.00006 2.31105 D21 0.39225 0.00006 0.00079 0.00052 0.00132 0.39357 D22 -1.73249 -0.00107 0.00028 0.00032 0.00060 -1.73189 D23 1.96911 0.00086 0.00000 0.00028 0.00028 1.96938 D24 0.05025 0.00007 0.00105 0.00060 0.00165 0.05190 D25 -2.43058 -0.00001 0.00020 -0.00015 0.00005 -2.43052 D26 2.41858 -0.00006 -0.00039 -0.00005 -0.00044 2.41814 D27 3.13422 0.00003 -0.00091 -0.00040 -0.00131 3.13291 D28 -1.71220 -0.00004 0.00133 0.00017 0.00150 -1.71070 D29 3.13695 -0.00009 0.00074 0.00027 0.00101 3.13796 D30 -2.43059 0.00000 0.00022 -0.00008 0.00014 -2.43045 D31 3.13622 -0.00006 0.00099 0.00035 0.00134 3.13756 D32 1.70219 -0.00012 0.00040 0.00045 0.00084 1.70304 D33 2.41784 -0.00003 -0.00012 0.00010 -0.00002 2.41782 D34 -1.45244 -0.00006 0.00058 -0.00012 0.00046 -1.45198 D35 -2.47392 0.00005 0.00068 -0.00017 0.00051 -2.47341 D36 -1.98622 0.00005 -0.00113 -0.00047 -0.00160 -1.98782 D37 2.69407 0.00015 0.00058 0.00002 0.00060 2.69467 D38 1.67259 0.00026 0.00068 -0.00003 0.00065 1.67324 D39 2.16029 0.00027 -0.00113 -0.00033 -0.00146 2.15884 D40 3.09470 -0.00022 0.00120 0.00029 0.00149 3.09619 D41 2.07322 -0.00012 0.00130 0.00024 0.00154 2.07476 D42 2.56092 -0.00011 -0.00051 -0.00005 -0.00057 2.56036 D43 -2.73148 -0.00001 0.00115 0.00033 0.00147 -2.73000 D44 2.53023 0.00009 0.00125 0.00028 0.00153 2.53176 D45 3.01793 0.00010 -0.00056 -0.00002 -0.00058 3.01735 D46 2.45431 0.00004 -0.00039 0.00022 -0.00017 2.45414 D47 1.44123 -0.00031 -0.00025 0.00023 -0.00002 1.44121 D48 1.99347 0.00005 -0.00061 -0.00042 -0.00103 1.99245 D49 -1.66503 0.00033 -0.00049 0.00016 -0.00033 -1.66535 D50 -2.67811 -0.00002 -0.00035 0.00017 -0.00018 -2.67829 D51 -2.12587 0.00034 -0.00071 -0.00047 -0.00118 -2.12705 D52 -2.08580 0.00011 0.00043 0.00040 0.00083 -2.08497 D53 -3.09889 -0.00024 0.00057 0.00041 0.00098 -3.09791 D54 -2.54664 0.00012 0.00021 -0.00024 -0.00003 -2.54667 D55 -2.53928 0.00022 0.00060 0.00041 0.00101 -2.53827 D56 2.73082 -0.00013 0.00074 0.00042 0.00116 2.73198 D57 -3.00012 0.00023 0.00038 -0.00022 0.00015 -2.99997 D58 2.56074 -0.00011 -0.00051 0.00000 -0.00051 2.56023 D59 3.01773 0.00009 -0.00059 0.00005 -0.00054 3.01719 D60 -1.98591 0.00005 -0.00139 -0.00046 -0.00185 -1.98776 D61 2.16045 0.00027 -0.00120 -0.00036 -0.00156 2.15889 D62 3.09465 -0.00022 0.00120 0.00028 0.00148 3.09614 D63 -2.73154 -0.00002 0.00112 0.00034 0.00145 -2.73009 D64 -1.45200 -0.00006 0.00032 -0.00017 0.00015 -1.45185 D65 2.69436 0.00016 0.00051 -0.00007 0.00043 2.69479 D66 2.07315 -0.00010 0.00134 0.00030 0.00163 2.07478 D67 2.53013 0.00010 0.00125 0.00035 0.00160 2.53174 D68 -2.47350 0.00005 0.00046 -0.00016 0.00030 -2.47320 D69 1.67285 0.00028 0.00064 -0.00006 0.00058 1.67344 D70 -2.01857 0.00004 0.00151 0.00016 0.00167 -2.01690 D71 -0.95964 -0.00005 -0.00115 -0.00015 -0.00130 -0.96094 D72 -2.54656 0.00012 0.00028 -0.00023 0.00005 -2.54651 D73 -3.00001 0.00023 0.00044 -0.00025 0.00019 -2.99982 D74 1.99258 0.00006 -0.00009 -0.00029 -0.00038 1.99221 D75 -2.12613 0.00034 -0.00052 -0.00043 -0.00095 -2.12708 D76 -2.08573 0.00013 0.00048 0.00039 0.00087 -2.08486 D77 -2.53918 0.00024 0.00064 0.00038 0.00102 -2.53816 D78 2.45341 0.00007 0.00011 0.00033 0.00045 2.45386 D79 -1.66531 0.00035 -0.00032 0.00020 -0.00012 -1.66543 D80 -3.09902 -0.00024 0.00063 0.00047 0.00109 -3.09793 D81 2.73071 -0.00013 0.00078 0.00045 0.00124 2.73195 D82 1.44012 -0.00030 0.00026 0.00041 0.00067 1.44079 D83 -2.67860 -0.00002 -0.00018 0.00027 0.00010 -2.67850 D84 2.02231 0.00030 0.00012 0.00045 0.00057 2.02288 D85 0.92063 -0.00076 -0.00018 -0.00035 -0.00053 0.92011 D86 -0.40556 -0.00031 0.00138 0.00029 0.00167 -0.40389 D87 -2.26517 -0.00018 0.00112 0.00021 0.00133 -2.26384 D88 1.28717 -0.00043 0.00128 0.00026 0.00154 1.28871 D89 -0.05944 -0.00003 0.00151 0.00039 0.00189 -0.05754 D90 -1.91905 0.00010 0.00125 0.00030 0.00155 -1.91750 D91 1.63329 -0.00015 0.00141 0.00035 0.00176 1.63506 D92 1.63642 0.00009 0.00055 -0.00024 0.00031 1.63674 D93 -0.22318 0.00022 0.00029 -0.00032 -0.00003 -0.22322 D94 -2.95403 -0.00003 0.00045 -0.00027 0.00018 -2.95385 D95 -1.22269 0.00055 0.00092 0.00006 0.00098 -1.22171 D96 -3.08230 0.00068 0.00066 -0.00002 0.00063 -3.08166 D97 0.47005 0.00043 0.00082 0.00003 0.00085 0.47090 D98 0.39184 0.00003 0.00090 0.00059 0.00149 0.39332 D99 -1.38967 -0.00109 -0.00020 0.00015 -0.00005 -1.38973 D100 2.31152 0.00086 -0.00038 0.00018 -0.00020 2.31132 D101 0.04990 0.00004 0.00113 0.00064 0.00178 0.05168 D102 -1.73161 -0.00108 0.00004 0.00020 0.00024 -1.73137 D103 1.96958 0.00086 -0.00015 0.00024 0.00009 1.96967 D104 -1.62767 0.00036 0.00115 0.00089 0.00204 -1.62563 D105 2.87401 -0.00076 0.00005 0.00045 0.00050 2.87451 D106 0.29201 0.00118 -0.00013 0.00048 0.00035 0.29237 D107 1.23309 -0.00010 0.00076 0.00060 0.00135 1.23444 D108 -0.54842 -0.00122 -0.00034 0.00015 -0.00019 -0.54861 D109 -3.13042 0.00072 -0.00052 0.00019 -0.00033 -3.13075 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.002890 0.001800 NO RMS Displacement 0.000561 0.001200 YES Predicted change in Energy=-5.113459D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.547679 3.433213 -0.955415 2 1 0 0.612454 3.515454 -2.026259 3 6 0 -0.690645 3.432742 -0.376374 4 1 0 -1.557760 3.714781 -0.944299 5 1 0 -0.791508 3.525448 0.687075 6 6 0 1.685020 3.003292 -0.263067 7 1 0 1.730478 3.148206 0.800097 8 1 0 2.639978 3.031009 -0.755840 9 6 0 0.068650 0.866974 0.383795 10 1 0 0.011550 0.782673 1.454915 11 6 0 -1.050579 1.253495 -0.299406 12 1 0 -2.007913 1.269182 0.187680 13 1 0 -1.083813 1.183199 -1.368819 14 6 0 1.338827 0.903574 -0.201962 15 1 0 1.427232 0.737557 -1.259316 16 1 0 2.189300 0.580376 0.370533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075949 0.000000 3 C 1.367017 2.104051 0.000000 4 H 2.124212 2.433146 1.074232 0.000000 5 H 2.121250 3.055060 1.072236 1.812283 0.000000 6 C 1.399187 2.126395 2.416827 3.389088 2.703444 7 H 2.135899 3.061558 2.706821 3.765161 2.552548 8 H 2.139933 2.441210 3.376157 4.257237 3.755206 9 C 2.934030 3.621951 2.781645 3.538227 2.810575 10 H 3.622498 4.466291 3.296902 4.100759 2.959273 11 C 2.781357 3.296082 2.210111 2.594426 2.490387 12 H 3.538466 4.100437 2.595061 2.732209 2.611469 13 H 2.809846 2.957865 2.489975 2.610317 3.130219 14 C 2.755482 3.267659 3.247440 4.104165 3.493271 15 H 2.851760 2.994792 3.539634 4.227680 4.059997 16 H 3.548485 4.104357 4.121644 5.059026 4.202246 6 7 8 9 10 6 C 0.000000 7 H 1.073957 0.000000 8 H 1.074960 1.806064 0.000000 9 C 2.755891 2.852893 3.548738 0.000000 10 H 3.268504 2.996539 4.105008 1.075949 0.000000 11 C 3.247555 3.540213 4.121662 1.367054 2.104147 12 H 4.104640 4.228635 5.059363 2.124229 2.433271 13 H 3.493117 4.060257 4.201995 2.121279 3.055113 14 C 2.128944 2.489154 2.554556 1.399214 2.126388 15 H 2.488478 3.185023 2.642757 2.135955 3.061575 16 H 2.554657 2.643633 2.734490 2.139970 2.441189 11 12 13 14 15 11 C 0.000000 12 H 1.074238 0.000000 13 H 1.072237 1.812193 0.000000 14 C 2.416857 3.389123 2.703503 0.000000 15 H 2.706873 3.765188 2.552632 1.073952 0.000000 16 H 3.376200 4.257286 3.755265 1.074948 1.806063 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 1.435943 -0.009039 0.299750 2 1 0 1.808928 -0.005286 1.308974 3 6 0 1.074590 -1.204494 -0.256170 4 1 0 1.347877 -2.129780 0.216200 5 1 0 0.863642 -1.272421 -1.305254 6 6 0 1.034472 1.211998 -0.253073 7 1 0 0.897669 1.279876 -1.316117 8 1 0 1.351374 2.127455 0.212814 9 6 0 -1.436215 -0.008032 -0.299617 10 1 0 -1.809946 -0.003874 -1.308563 11 6 0 -1.075348 -1.203799 0.256039 12 1 0 -1.349926 -2.128861 -0.216035 13 1 0 -0.863990 -1.271957 1.305026 14 6 0 -1.033443 1.212694 0.253017 15 1 0 -0.895809 1.280453 1.315956 16 1 0 -1.349810 2.128424 -0.212668 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5644485 3.7219306 2.3519314 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.3453734134 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) = -231.617311854 A.U. after 9 cycles Convg = 0.5152D-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 0.000006353 0.000156849 0.000020025 2 1 -0.000003913 -0.000135880 -0.000009015 3 6 0.000239456 0.001585332 -0.000051004 4 1 0.000006990 0.000043510 0.000012783 5 1 0.000008152 0.000001326 0.000002664 6 6 -0.003531072 -0.021471427 0.000659744 7 1 -0.000029020 -0.000002762 0.000010368 8 1 0.000013362 0.000008226 0.000043176 9 6 -0.000019496 -0.000107963 -0.000038545 10 1 0.000028334 0.000137826 0.000008355 11 6 -0.000269831 -0.001636333 0.000051015 12 1 -0.000000408 -0.000010243 -0.000001513 13 1 0.000015712 -0.000010385 -0.000000146 14 6 0.003549241 0.021486804 -0.000663037 15 1 -0.000031529 -0.000023763 -0.000006994 16 1 0.000017668 -0.000021116 -0.000037876 ------------------------------------------------------------------- Cartesian Forces: Max 0.021486804 RMS 0.004458274 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004610639 RMS 0.000668496 Search for a local minimum. Step number 13 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 DE= -9.10D-07 DEPred=-5.11D-07 R= 1.78D+00 Trust test= 1.78D+00 RLast= 1.26D-02 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00208 0.00908 0.01395 0.01800 0.01978 Eigenvalues --- 0.02474 0.02710 0.03216 0.03703 0.03858 Eigenvalues --- 0.04036 0.04284 0.04649 0.04772 0.05430 Eigenvalues --- 0.05463 0.05954 0.06015 0.06139 0.06432 Eigenvalues --- 0.06746 0.06901 0.09336 0.09537 0.09763 Eigenvalues --- 0.10243 0.25492 0.25885 0.26045 0.26099 Eigenvalues --- 0.27434 0.27816 0.29067 0.29326 0.31875 Eigenvalues --- 0.31970 0.33092 0.36501 0.36529 0.38479 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-3.29274313D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.14421 -2.88219 1.07475 -0.45503 0.11827 Iteration 1 RMS(Cart)= 0.00061938 RMS(Int)= 0.00000089 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000077 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000082 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03325 0.00000 0.00002 -0.00002 0.00000 2.03325 R2 2.58329 0.00011 -0.00010 0.00018 0.00007 2.58336 R3 2.64408 0.00110 0.00008 -0.00009 -0.00002 2.64406 R4 5.54451 -0.00053 -0.00028 -0.00024 -0.00053 5.54399 R5 5.25600 -0.00008 0.00053 0.00000 0.00054 5.25654 R6 5.30984 -0.00021 0.00218 0.00009 0.00228 5.31211 R7 5.20711 -0.00201 -0.00030 -0.00031 -0.00061 5.20649 R8 5.38904 -0.00065 0.00044 -0.00059 -0.00015 5.38890 R9 2.03000 -0.00011 0.00010 -0.00009 0.00001 2.03002 R10 2.02623 0.00001 0.00009 -0.00006 0.00003 2.02626 R11 5.25655 -0.00008 0.00011 -0.00008 0.00003 5.25657 R12 4.17651 0.00037 0.00002 0.00000 0.00002 4.17653 R13 4.90396 0.00035 -0.00013 -0.00016 -0.00029 4.90366 R14 4.70537 0.00030 0.00050 0.00011 0.00062 4.70599 R15 4.90275 0.00037 0.00085 -0.00005 0.00080 4.90356 R16 5.31122 -0.00021 0.00105 0.00003 0.00107 5.31229 R17 4.70615 0.00031 0.00010 -0.00003 0.00007 4.70622 R18 2.02948 0.00081 0.00005 0.00000 0.00005 2.02954 R19 2.03138 0.00119 0.00007 -0.00008 -0.00001 2.03137 R20 5.20788 -0.00206 -0.00112 -0.00020 -0.00132 5.20656 R21 4.02312 -0.00461 -0.00001 0.00000 -0.00001 4.02311 R22 4.70254 -0.00239 0.00182 0.00005 0.00187 4.70441 R23 4.82760 -0.00279 -0.00058 -0.00025 -0.00083 4.82678 R24 5.39119 -0.00067 -0.00145 -0.00064 -0.00209 5.38909 R25 4.70382 -0.00246 0.00073 -0.00007 0.00066 4.70448 R26 4.82741 -0.00282 -0.00070 -0.00014 -0.00083 4.82658 R27 2.03325 0.00000 0.00006 -0.00006 -0.00001 2.03324 R28 2.58336 0.00010 0.00018 -0.00019 -0.00002 2.58334 R29 2.64413 0.00112 0.00000 -0.00009 -0.00009 2.64404 R30 2.03002 -0.00011 0.00002 0.00000 0.00001 2.03003 R31 2.02623 0.00001 -0.00003 0.00007 0.00004 2.02627 R32 2.02948 0.00082 0.00008 -0.00001 0.00007 2.02955 R33 2.03136 0.00117 0.00010 -0.00008 0.00002 2.03137 A1 2.06705 0.00002 0.00009 0.00000 0.00010 2.06714 A2 2.05672 0.00006 -0.00019 -0.00003 -0.00022 2.05650 A3 2.13053 0.00013 -0.00046 -0.00030 -0.00077 2.12976 A4 1.90629 0.00004 -0.00004 -0.00019 -0.00022 1.90607 A5 1.52051 0.00003 0.00007 -0.00020 -0.00012 1.52039 A6 1.90184 0.00009 -0.00099 -0.00036 -0.00135 1.90049 A7 1.51840 -0.00014 -0.00097 -0.00039 -0.00136 1.51704 A8 2.12543 -0.00020 -0.00009 -0.00003 -0.00011 2.12532 A9 1.71525 0.00044 0.00018 0.00005 0.00023 1.71548 A10 1.90096 0.00048 -0.00023 -0.00001 -0.00023 1.90073 A11 1.68060 -0.00061 -0.00029 -0.00001 -0.00030 1.68030 A12 1.87416 -0.00065 -0.00007 0.00001 -0.00006 1.87410 A13 0.75536 0.00009 -0.00004 -0.00004 -0.00008 0.75528 A14 0.75573 0.00033 0.00001 0.00002 0.00003 0.75575 A15 0.90338 0.00037 -0.00001 -0.00002 -0.00003 0.90334 A16 1.00223 0.00030 -0.00011 -0.00003 -0.00015 1.00208 A17 1.01433 0.00038 -0.00010 -0.00008 -0.00017 1.01416 A18 0.93536 0.00024 -0.00016 -0.00012 -0.00028 0.93509 A19 2.10270 0.00001 -0.00002 0.00001 -0.00001 2.10270 A20 2.10052 0.00006 0.00000 -0.00005 -0.00005 2.10047 A21 2.15577 -0.00029 0.00029 -0.00004 0.00026 2.15602 A22 2.01055 0.00002 -0.00029 0.00007 -0.00023 2.01032 A23 2.22306 0.00010 0.00046 -0.00004 0.00043 2.22349 A24 1.49479 0.00007 0.00068 0.00007 0.00075 1.49554 A25 1.46965 0.00007 0.00007 -0.00002 0.00006 1.46970 A26 1.37837 0.00002 -0.00034 -0.00007 -0.00041 1.37796 A27 2.04718 -0.00004 -0.00012 0.00000 -0.00012 2.04706 A28 0.80950 -0.00001 0.00005 -0.00002 0.00002 0.80952 A29 0.82126 0.00003 0.00004 -0.00006 -0.00002 0.82124 A30 0.72766 -0.00007 -0.00011 0.00006 -0.00004 0.72761 A31 2.07464 -0.00025 0.00013 -0.00011 0.00003 2.07467 A32 2.07986 -0.00045 0.00027 0.00009 0.00037 2.08023 A33 2.18291 0.00112 -0.00003 -0.00010 -0.00014 2.18277 A34 1.99624 -0.00026 -0.00030 0.00013 -0.00017 1.99606 A35 2.12182 0.00113 0.00025 -0.00002 0.00024 2.12206 A36 1.44456 0.00038 0.00073 0.00009 0.00082 1.44537 A37 2.27657 0.00082 -0.00021 -0.00004 -0.00025 2.27632 A38 1.50273 0.00015 0.00016 0.00009 0.00026 1.50298 A39 1.53358 0.00019 -0.00098 -0.00016 -0.00114 1.53244 A40 0.83310 0.00067 0.00002 -0.00002 0.00000 0.83310 A41 0.82624 0.00073 0.00026 0.00001 0.00028 0.82652 A42 0.73206 0.00075 -0.00015 0.00004 -0.00011 0.73196 A43 0.75526 0.00009 -0.00005 0.00003 -0.00002 0.75524 A44 0.75557 0.00035 0.00017 0.00002 0.00019 0.75576 A45 2.13127 0.00013 -0.00119 -0.00037 -0.00156 2.12971 A46 0.90324 0.00037 0.00006 0.00003 0.00010 0.90334 A47 1.00193 0.00033 0.00016 0.00000 0.00016 1.00209 A48 1.90693 0.00004 -0.00071 -0.00026 -0.00098 1.90595 A49 1.68028 -0.00059 -0.00002 0.00002 0.00000 1.68028 A50 1.01408 0.00038 0.00002 0.00000 0.00002 1.01409 A51 0.93500 0.00027 0.00009 -0.00005 0.00004 0.93503 A52 1.52122 0.00003 -0.00069 -0.00026 -0.00094 1.52028 A53 1.87366 -0.00064 0.00031 0.00005 0.00036 1.87401 A54 1.90237 0.00008 -0.00142 -0.00045 -0.00187 1.90050 A55 1.71501 0.00044 0.00036 0.00010 0.00046 1.71547 A56 1.51907 -0.00015 -0.00153 -0.00049 -0.00202 1.51705 A57 1.90049 0.00051 0.00021 0.00003 0.00023 1.90072 A58 2.06715 0.00002 -0.00018 0.00002 -0.00016 2.06699 A59 2.05667 0.00004 0.00006 -0.00011 -0.00005 2.05662 A60 2.12539 -0.00017 -0.00008 0.00001 -0.00007 2.12532 A61 0.80963 -0.00001 -0.00012 0.00002 -0.00009 0.80954 A62 0.82126 0.00003 -0.00007 0.00001 -0.00006 0.82120 A63 2.22383 0.00009 -0.00022 -0.00006 -0.00028 2.22355 A64 0.72775 -0.00007 -0.00012 0.00000 -0.00012 0.72763 A65 2.15616 -0.00029 -0.00011 0.00000 -0.00011 2.15606 A66 1.49536 0.00007 0.00022 0.00000 0.00022 1.49559 A67 1.37782 0.00002 -0.00007 0.00004 -0.00003 1.37779 A68 1.47041 0.00006 -0.00046 -0.00014 -0.00059 1.46981 A69 2.04666 -0.00005 0.00020 0.00004 0.00024 2.04690 A70 2.10266 0.00001 0.00004 -0.00002 0.00002 2.10268 A71 2.10051 0.00006 0.00023 -0.00014 0.00008 2.10059 A72 2.01038 0.00002 -0.00033 0.00018 -0.00015 2.01023 A73 0.83308 0.00069 0.00004 -0.00001 0.00004 0.83312 A74 0.82632 0.00073 0.00018 0.00003 0.00021 0.82653 A75 2.27682 0.00083 -0.00027 -0.00008 -0.00036 2.27646 A76 0.73199 0.00074 -0.00005 0.00004 -0.00001 0.73198 A77 2.12092 0.00117 0.00101 0.00007 0.00108 2.12201 A78 1.50299 0.00013 0.00011 0.00002 0.00013 1.50311 A79 2.18331 0.00110 -0.00041 -0.00006 -0.00047 2.18284 A80 1.44380 0.00044 0.00134 0.00017 0.00151 1.44531 A81 1.53367 0.00021 -0.00093 -0.00021 -0.00114 1.53253 A82 2.07470 -0.00036 0.00000 -0.00009 -0.00009 2.07461 A83 2.07990 -0.00042 0.00035 0.00003 0.00038 2.08028 A84 1.99626 -0.00019 -0.00039 0.00014 -0.00024 1.99602 D1 -0.22293 0.00022 -0.00094 -0.00022 -0.00116 -0.22409 D2 -2.95419 -0.00002 -0.00001 -0.00030 -0.00032 -2.95450 D3 1.63591 0.00010 0.00027 -0.00015 0.00012 1.63603 D4 -3.08131 0.00067 -0.00019 0.00001 -0.00018 -3.08149 D5 0.47061 0.00043 0.00074 -0.00007 0.00067 0.47128 D6 -1.22248 0.00055 0.00102 0.00009 0.00110 -1.22138 D7 -2.26302 -0.00020 0.00010 0.00018 0.00028 -2.26275 D8 1.28890 -0.00044 0.00103 0.00010 0.00112 1.29003 D9 -0.40419 -0.00032 0.00131 0.00025 0.00156 -0.40263 D10 -1.91663 0.00009 0.00032 0.00026 0.00058 -1.91605 D11 1.63530 -0.00015 0.00125 0.00017 0.00143 1.63672 D12 -0.05780 -0.00003 0.00153 0.00033 0.00186 -0.05594 D13 2.87454 -0.00075 0.00075 0.00059 0.00135 2.87589 D14 0.29263 0.00118 0.00065 0.00032 0.00097 0.29360 D15 -1.62485 0.00037 0.00188 0.00055 0.00243 -1.62242 D16 -0.54865 -0.00121 0.00005 0.00036 0.00042 -0.54824 D17 -3.13057 0.00072 -0.00005 0.00009 0.00004 -3.13053 D18 1.23514 -0.00009 0.00118 0.00032 0.00150 1.23664 D19 -1.39022 -0.00107 0.00045 0.00035 0.00080 -1.38942 D20 2.31105 0.00086 0.00035 0.00007 0.00043 2.31147 D21 0.39357 0.00006 0.00158 0.00031 0.00189 0.39545 D22 -1.73189 -0.00106 0.00074 0.00035 0.00108 -1.73080 D23 1.96938 0.00087 0.00063 0.00007 0.00071 1.97009 D24 0.05190 0.00006 0.00186 0.00031 0.00217 0.05407 D25 -2.43052 -0.00001 -0.00027 -0.00005 -0.00032 -2.43085 D26 2.41814 -0.00006 -0.00031 0.00008 -0.00023 2.41791 D27 3.13291 0.00003 -0.00115 -0.00030 -0.00145 3.13147 D28 -1.71070 -0.00005 0.00092 0.00004 0.00096 -1.70974 D29 3.13796 -0.00010 0.00088 0.00018 0.00106 3.13902 D30 -2.43045 -0.00001 0.00004 -0.00020 -0.00016 -2.43061 D31 3.13756 -0.00007 0.00117 0.00022 0.00139 3.13896 D32 1.70304 -0.00012 0.00113 0.00036 0.00149 1.70453 D33 2.41782 -0.00003 0.00029 -0.00002 0.00027 2.41808 D34 -1.45198 -0.00006 -0.00025 -0.00017 -0.00041 -1.45239 D35 -2.47341 0.00005 -0.00017 -0.00014 -0.00031 -2.47372 D36 -1.98782 0.00005 -0.00134 -0.00040 -0.00174 -1.98956 D37 2.69467 0.00015 0.00011 -0.00006 0.00006 2.69473 D38 1.67324 0.00026 0.00019 -0.00003 0.00016 1.67340 D39 2.15884 0.00026 -0.00098 -0.00030 -0.00127 2.15756 D40 3.09619 -0.00023 0.00101 0.00016 0.00117 3.09736 D41 2.07476 -0.00012 0.00108 0.00019 0.00127 2.07604 D42 2.56036 -0.00012 -0.00008 -0.00007 -0.00016 2.56020 D43 -2.73000 -0.00002 0.00106 0.00022 0.00128 -2.72872 D44 2.53176 0.00009 0.00113 0.00025 0.00138 2.53314 D45 3.01735 0.00009 -0.00003 -0.00002 -0.00005 3.01730 D46 2.45414 0.00005 0.00034 0.00031 0.00065 2.45479 D47 1.44121 -0.00031 0.00052 0.00027 0.00079 1.44200 D48 1.99245 0.00005 -0.00126 -0.00006 -0.00133 1.99112 D49 -1.66535 0.00034 0.00013 0.00020 0.00033 -1.66502 D50 -2.67829 -0.00002 0.00031 0.00016 0.00047 -2.67782 D51 -2.12705 0.00034 -0.00147 -0.00018 -0.00165 -2.12870 D52 -2.08497 0.00011 0.00102 0.00033 0.00135 -2.08363 D53 -3.09791 -0.00024 0.00120 0.00029 0.00149 -3.09642 D54 -2.54667 0.00012 -0.00058 -0.00004 -0.00063 -2.54730 D55 -2.53827 0.00022 0.00112 0.00028 0.00140 -2.53687 D56 2.73198 -0.00013 0.00130 0.00024 0.00154 2.73352 D57 -2.99997 0.00023 -0.00048 -0.00009 -0.00058 -3.00055 D58 2.56023 -0.00011 0.00002 -0.00005 -0.00003 2.56020 D59 3.01719 0.00008 0.00009 0.00001 0.00010 3.01729 D60 -1.98776 0.00005 -0.00127 -0.00043 -0.00170 -1.98945 D61 2.15889 0.00028 -0.00107 -0.00023 -0.00130 2.15759 D62 3.09614 -0.00022 0.00100 0.00022 0.00123 3.09737 D63 -2.73009 -0.00002 0.00107 0.00028 0.00136 -2.72873 D64 -1.45185 -0.00006 -0.00028 -0.00016 -0.00044 -1.45229 D65 2.69479 0.00017 -0.00009 0.00005 -0.00004 2.69475 D66 2.07478 -0.00012 0.00121 0.00009 0.00129 2.07607 D67 2.53174 0.00008 0.00128 0.00014 0.00142 2.53316 D68 -2.47320 0.00004 -0.00008 -0.00030 -0.00038 -2.47358 D69 1.67344 0.00027 0.00011 -0.00009 0.00002 1.67346 D70 -2.01690 0.00003 0.00104 0.00005 0.00109 -2.01581 D71 -0.96094 -0.00003 -0.00076 -0.00009 -0.00084 -0.96178 D72 -2.54651 0.00013 -0.00050 -0.00018 -0.00067 -2.54718 D73 -2.99982 0.00023 -0.00046 -0.00017 -0.00063 -3.00045 D74 1.99221 0.00006 -0.00064 -0.00018 -0.00082 1.99139 D75 -2.12708 0.00035 -0.00123 -0.00029 -0.00152 -2.12860 D76 -2.08486 0.00013 0.00101 0.00026 0.00127 -2.08359 D77 -2.53816 0.00024 0.00105 0.00026 0.00131 -2.53685 D78 2.45386 0.00007 0.00087 0.00025 0.00113 2.45499 D79 -1.66543 0.00035 0.00028 0.00014 0.00042 -1.66500 D80 -3.09793 -0.00024 0.00137 0.00020 0.00156 -3.09637 D81 2.73195 -0.00013 0.00140 0.00020 0.00160 2.73355 D82 1.44079 -0.00031 0.00123 0.00020 0.00142 1.44221 D83 -2.67850 -0.00002 0.00064 0.00008 0.00072 -2.67779 D84 2.02288 0.00030 0.00099 0.00028 0.00128 2.02416 D85 0.92011 -0.00077 -0.00081 -0.00027 -0.00108 0.91902 D86 -0.40389 -0.00032 0.00108 0.00020 0.00128 -0.40261 D87 -2.26384 -0.00019 0.00081 0.00022 0.00103 -2.26281 D88 1.28871 -0.00044 0.00108 0.00014 0.00122 1.28993 D89 -0.05754 -0.00004 0.00132 0.00029 0.00161 -0.05593 D90 -1.91750 0.00009 0.00105 0.00031 0.00136 -1.91613 D91 1.63506 -0.00016 0.00132 0.00023 0.00155 1.63661 D92 1.63674 0.00010 -0.00047 -0.00028 -0.00075 1.63598 D93 -0.22322 0.00022 -0.00074 -0.00026 -0.00100 -0.22422 D94 -2.95385 -0.00002 -0.00048 -0.00034 -0.00081 -2.95466 D95 -1.22171 0.00055 0.00033 0.00005 0.00039 -1.22132 D96 -3.08166 0.00068 0.00006 0.00008 0.00014 -3.08152 D97 0.47090 0.00043 0.00033 0.00000 0.00033 0.47122 D98 0.39332 0.00003 0.00174 0.00033 0.00207 0.39539 D99 -1.38973 -0.00107 0.00013 0.00021 0.00034 -1.38939 D100 2.31132 0.00087 0.00033 0.00000 0.00033 2.31165 D101 0.05168 0.00003 0.00195 0.00036 0.00231 0.05399 D102 -1.73137 -0.00107 0.00035 0.00024 0.00058 -1.73079 D103 1.96967 0.00087 0.00055 0.00003 0.00057 1.97024 D104 -1.62563 0.00035 0.00258 0.00067 0.00325 -1.62238 D105 2.87451 -0.00076 0.00097 0.00055 0.00152 2.87603 D106 0.29237 0.00118 0.00117 0.00034 0.00151 0.29388 D107 1.23444 -0.00011 0.00174 0.00036 0.00210 1.23654 D108 -0.54861 -0.00121 0.00013 0.00024 0.00037 -0.54824 D109 -3.13075 0.00073 0.00033 0.00003 0.00036 -3.13039 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.003560 0.001800 NO RMS Displacement 0.000619 0.001200 YES Predicted change in Energy=-3.610770D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.547900 3.433234 -0.955226 2 1 0 0.613335 3.514624 -2.026096 3 6 0 -0.690779 3.432638 -0.376857 4 1 0 -1.557579 3.714821 -0.945206 5 1 0 -0.792213 3.525880 0.686508 6 6 0 1.684790 3.003313 -0.262157 7 1 0 1.729404 3.147811 0.801127 8 1 0 2.640244 3.030973 -0.753956 9 6 0 0.069040 0.867111 0.383655 10 1 0 0.012723 0.784287 1.454928 11 6 0 -1.050592 1.253389 -0.299005 12 1 0 -2.007625 1.269394 0.188679 13 1 0 -1.084668 1.182449 -1.368371 14 6 0 1.338779 0.903514 -0.202948 15 1 0 1.426346 0.737442 -1.260402 16 1 0 2.189846 0.580294 0.368667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075949 0.000000 3 C 1.367055 2.104144 0.000000 4 H 2.124249 2.433365 1.074239 0.000000 5 H 2.121268 3.055145 1.072253 1.812174 0.000000 6 C 1.399177 2.126249 2.416776 3.389064 2.703440 7 H 2.135930 3.061593 2.706670 3.765028 2.552377 8 H 2.140146 2.441438 3.376278 4.257457 3.755214 9 C 2.933751 3.621115 2.781659 3.538532 2.811144 10 H 3.621074 4.464639 3.296075 4.100551 2.958839 11 C 2.781641 3.296161 2.210124 2.594852 2.490424 12 H 3.538564 4.100697 2.594906 2.732828 2.610899 13 H 2.811050 2.958861 2.490302 2.610674 3.130452 14 C 2.755158 3.266196 3.247432 4.104056 3.494147 15 H 2.851682 2.993328 3.539343 4.227048 4.060523 16 H 3.547950 4.102508 4.121853 5.059122 4.203591 6 7 8 9 10 6 C 0.000000 7 H 1.073985 0.000000 8 H 1.074953 1.805980 0.000000 9 C 2.755191 2.851786 3.547893 0.000000 10 H 3.266231 2.993442 4.102515 1.075945 0.000000 11 C 3.247446 3.539421 4.121778 1.367045 2.104038 12 H 4.104102 4.227166 5.059091 2.124237 2.433212 13 H 3.494160 4.060588 4.203512 2.121338 3.055129 14 C 2.128940 2.489502 2.554115 1.399165 2.126309 15 H 2.489469 3.186161 2.643921 2.135887 3.061624 16 H 2.554220 2.644082 2.732941 2.140165 2.441606 11 12 13 14 15 11 C 0.000000 12 H 1.074246 0.000000 13 H 1.072258 1.812130 0.000000 14 C 2.416761 3.389049 2.703536 0.000000 15 H 2.706604 3.764965 2.552426 1.073991 0.000000 16 H 3.376282 4.257466 3.755308 1.074956 1.805961 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 -1.435874 -0.008325 -0.299941 2 1 0 -1.807891 -0.003645 -1.309519 3 6 0 -1.075096 -1.204273 0.255386 4 1 0 -1.348883 -2.129188 -0.217437 5 1 0 -0.864896 -1.272938 1.304590 6 6 0 -1.033855 1.212151 0.253697 7 1 0 -0.896750 1.279211 1.316782 8 1 0 -1.350075 2.128264 -0.211345 9 6 0 1.435895 -0.008208 0.299925 10 1 0 1.807858 -0.003651 1.309519 11 6 0 1.075198 -1.204177 -0.255384 12 1 0 1.349126 -2.129068 0.217419 13 1 0 0.864867 -1.272975 -1.304558 14 6 0 1.033742 1.212228 -0.253674 15 1 0 0.896588 1.279224 -1.316763 16 1 0 1.349995 2.128393 0.211252 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5643043 3.7223474 2.3522233 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.3498008849 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) = -231.617312930 A.U. after 14 cycles Convg = 0.1994D-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 0.000017523 0.000084071 0.000013147 2 1 -0.000016003 -0.000082625 -0.000006532 3 6 0.000248308 0.001633495 -0.000043429 4 1 0.000007543 0.000007325 -0.000001768 5 1 0.000021628 -0.000009854 0.000000377 6 6 -0.003505641 -0.021489207 0.000616629 7 1 -0.000041173 -0.000014138 -0.000004301 8 1 -0.000000206 0.000036911 0.000010864 9 6 -0.000023988 -0.000072455 -0.000007095 10 1 0.000027293 0.000071215 0.000010125 11 6 -0.000314325 -0.001616829 0.000026140 12 1 0.000009475 -0.000005110 0.000005678 13 1 0.000034849 -0.000008935 0.000006328 14 6 0.003582258 0.021465207 -0.000624175 15 1 -0.000034408 0.000026207 0.000004691 16 1 -0.000013132 -0.000025277 -0.000006679 ------------------------------------------------------------------- Cartesian Forces: Max 0.021489207 RMS 0.004457936 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004608016 RMS 0.000668141 Search for a local minimum. Step number 14 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 DE= -1.08D-06 DEPred=-3.61D-07 R= 2.98D+00 SS= 1.41D+00 RLast= 1.39D-02 DXNew= 2.4000D+00 4.1644D-02 Trust test= 2.98D+00 RLast= 1.39D-02 DXMaxT set to 1.43D+00 ITU= 1 0 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00186 0.00876 0.01001 0.01406 0.01810 Eigenvalues --- 0.02417 0.02481 0.03157 0.03741 0.03864 Eigenvalues --- 0.04044 0.04284 0.04625 0.04775 0.05406 Eigenvalues --- 0.05494 0.05855 0.05998 0.06083 0.06610 Eigenvalues --- 0.06756 0.07119 0.09318 0.09525 0.09761 Eigenvalues --- 0.10124 0.25469 0.25933 0.26048 0.26114 Eigenvalues --- 0.27442 0.27819 0.29070 0.29365 0.31824 Eigenvalues --- 0.31971 0.33092 0.36489 0.36529 0.38247 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 14 13 12 11 10 RFO step: Lambda=-3.23837846D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.30256 -2.34662 1.12268 -0.07314 -0.00548 Iteration 1 RMS(Cart)= 0.00046873 RMS(Int)= 0.00000049 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000040 Iteration 1 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000164 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03325 0.00000 -0.00002 0.00001 -0.00001 2.03324 R2 2.58336 0.00010 0.00011 -0.00008 0.00003 2.58339 R3 2.64406 0.00109 0.00009 -0.00007 0.00001 2.64408 R4 5.54399 -0.00051 -0.00012 -0.00011 -0.00023 5.54376 R5 5.25654 -0.00007 0.00026 -0.00002 0.00023 5.25677 R6 5.31211 -0.00021 0.00050 0.00016 0.00066 5.31277 R7 5.20649 -0.00201 -0.00028 -0.00012 -0.00040 5.20610 R8 5.38890 -0.00067 -0.00081 -0.00027 -0.00108 5.38782 R9 2.03002 -0.00011 -0.00002 0.00002 0.00000 2.03002 R10 2.02626 0.00001 -0.00003 0.00003 0.00000 2.02627 R11 5.25657 -0.00007 -0.00002 -0.00001 -0.00003 5.25654 R12 4.17653 0.00037 0.00002 0.00000 0.00001 4.17654 R13 4.90366 0.00035 0.00001 -0.00008 -0.00007 4.90359 R14 4.70599 0.00030 0.00013 0.00016 0.00029 4.70628 R15 4.90356 0.00035 0.00071 -0.00015 0.00055 4.90411 R16 5.31229 -0.00021 -0.00003 0.00010 0.00008 5.31237 R17 4.70622 0.00030 -0.00015 0.00011 -0.00004 4.70618 R18 2.02954 0.00081 -0.00002 0.00001 -0.00001 2.02953 R19 2.03137 0.00118 -0.00005 0.00002 -0.00003 2.03134 R20 5.20656 -0.00205 -0.00078 -0.00009 -0.00087 5.20569 R21 4.02311 -0.00461 -0.00001 0.00000 -0.00001 4.02311 R22 4.70441 -0.00240 0.00069 -0.00003 0.00067 4.70509 R23 4.82678 -0.00279 -0.00008 0.00002 -0.00006 4.82672 R24 5.38909 -0.00068 -0.00217 -0.00013 -0.00230 5.38679 R25 4.70448 -0.00247 -0.00007 0.00006 -0.00001 4.70447 R26 4.82658 -0.00281 -0.00017 0.00013 -0.00004 4.82654 R27 2.03324 0.00000 -0.00004 0.00006 0.00002 2.03326 R28 2.58334 0.00011 -0.00007 0.00013 0.00005 2.58339 R29 2.64404 0.00111 0.00002 -0.00002 0.00000 2.64404 R30 2.03003 -0.00011 0.00001 -0.00004 -0.00003 2.03000 R31 2.02627 0.00000 0.00001 -0.00003 -0.00002 2.02625 R32 2.02955 0.00082 0.00001 -0.00001 -0.00001 2.02954 R33 2.03137 0.00116 -0.00001 -0.00001 -0.00002 2.03135 A1 2.06714 0.00002 0.00017 -0.00011 0.00006 2.06720 A2 2.05650 0.00006 -0.00011 0.00008 -0.00004 2.05646 A3 2.12976 0.00014 -0.00083 -0.00009 -0.00092 2.12885 A4 1.90607 0.00005 -0.00049 -0.00012 -0.00061 1.90546 A5 1.52039 0.00004 -0.00047 -0.00010 -0.00057 1.51981 A6 1.90049 0.00010 -0.00115 -0.00007 -0.00122 1.89927 A7 1.51704 -0.00013 -0.00119 -0.00009 -0.00127 1.51576 A8 2.12532 -0.00019 -0.00031 0.00002 -0.00028 2.12503 A9 1.71548 0.00044 0.00005 0.00005 0.00010 1.71557 A10 1.90073 0.00048 -0.00022 0.00002 -0.00021 1.90052 A11 1.68030 -0.00060 -0.00027 0.00004 -0.00023 1.68007 A12 1.87410 -0.00065 -0.00018 0.00001 -0.00017 1.87393 A13 0.75528 0.00009 -0.00008 0.00000 -0.00008 0.75520 A14 0.75575 0.00033 0.00001 0.00001 0.00002 0.75577 A15 0.90334 0.00037 -0.00007 0.00003 -0.00004 0.90330 A16 1.00208 0.00030 -0.00019 0.00001 -0.00018 1.00190 A17 1.01416 0.00038 -0.00023 -0.00002 -0.00025 1.01391 A18 0.93509 0.00024 -0.00039 -0.00004 -0.00043 0.93466 A19 2.10270 0.00001 0.00002 -0.00001 0.00001 2.10271 A20 2.10047 0.00005 -0.00019 -0.00005 -0.00024 2.10023 A21 2.15602 -0.00029 0.00008 0.00002 0.00010 2.15612 A22 2.01032 0.00003 0.00000 0.00007 0.00007 2.01039 A23 2.22349 0.00010 0.00039 -0.00007 0.00033 2.22381 A24 1.49554 0.00007 0.00045 -0.00007 0.00038 1.49592 A25 1.46970 0.00007 0.00039 -0.00008 0.00030 1.47001 A26 1.37796 0.00002 -0.00014 0.00005 -0.00009 1.37787 A27 2.04706 -0.00005 -0.00009 0.00003 -0.00006 2.04700 A28 0.80952 -0.00001 -0.00001 0.00004 0.00002 0.80955 A29 0.82124 0.00003 -0.00007 -0.00001 -0.00008 0.82116 A30 0.72761 -0.00007 0.00004 -0.00001 0.00003 0.72764 A31 2.07467 -0.00026 -0.00028 -0.00002 -0.00030 2.07437 A32 2.08023 -0.00045 0.00035 -0.00006 0.00029 2.08052 A33 2.18277 0.00112 -0.00013 -0.00004 -0.00017 2.18260 A34 1.99606 -0.00025 0.00007 0.00005 0.00012 1.99619 A35 2.12206 0.00112 -0.00002 0.00005 0.00003 2.12209 A36 1.44537 0.00037 0.00052 0.00006 0.00057 1.44595 A37 2.27632 0.00083 0.00009 0.00008 0.00017 2.27650 A38 1.50298 0.00015 0.00055 0.00010 0.00065 1.50364 A39 1.53244 0.00020 -0.00063 0.00008 -0.00055 1.53189 A40 0.83310 0.00067 -0.00002 -0.00001 -0.00003 0.83307 A41 0.82652 0.00073 0.00016 -0.00001 0.00015 0.82667 A42 0.73196 0.00075 -0.00005 0.00002 -0.00002 0.73193 A43 0.75524 0.00009 -0.00002 -0.00002 -0.00003 0.75521 A44 0.75576 0.00035 0.00010 0.00000 0.00010 0.75586 A45 2.12971 0.00014 -0.00112 -0.00009 -0.00122 2.12849 A46 0.90334 0.00036 0.00003 -0.00001 0.00001 0.90335 A47 1.00209 0.00032 -0.00003 -0.00002 -0.00004 1.00204 A48 1.90595 0.00005 -0.00081 -0.00002 -0.00083 1.90512 A49 1.68028 -0.00059 -0.00003 -0.00002 -0.00005 1.68023 A50 1.01409 0.00037 -0.00008 -0.00003 -0.00012 1.01398 A51 0.93503 0.00026 -0.00021 -0.00005 -0.00026 0.93478 A52 1.52028 0.00004 -0.00081 -0.00003 -0.00083 1.51945 A53 1.87401 -0.00064 0.00012 -0.00001 0.00011 1.87412 A54 1.90050 0.00009 -0.00132 -0.00014 -0.00146 1.89904 A55 1.71547 0.00044 0.00019 0.00002 0.00021 1.71568 A56 1.51705 -0.00013 -0.00144 -0.00015 -0.00159 1.51547 A57 1.90072 0.00050 0.00002 0.00000 0.00002 1.90074 A58 2.06699 0.00003 0.00002 0.00006 0.00008 2.06707 A59 2.05662 0.00004 -0.00002 -0.00007 -0.00008 2.05654 A60 2.12532 -0.00018 -0.00023 -0.00001 -0.00024 2.12508 A61 0.80954 -0.00002 -0.00005 0.00000 -0.00005 0.80949 A62 0.82120 0.00002 -0.00005 -0.00003 -0.00008 0.82112 A63 2.22355 0.00009 -0.00002 -0.00005 -0.00007 2.22348 A64 0.72763 -0.00006 -0.00006 0.00003 -0.00003 0.72759 A65 2.15606 -0.00029 -0.00009 -0.00002 -0.00011 2.15594 A66 1.49559 0.00007 0.00011 -0.00002 0.00009 1.49568 A67 1.37779 0.00002 0.00011 0.00007 0.00018 1.37797 A68 1.46981 0.00007 -0.00007 -0.00003 -0.00010 1.46971 A69 2.04690 -0.00004 0.00007 0.00010 0.00017 2.04707 A70 2.10268 0.00001 -0.00001 0.00005 0.00004 2.10272 A71 2.10059 0.00005 -0.00020 -0.00009 -0.00029 2.10030 A72 2.01023 0.00003 0.00018 0.00003 0.00021 2.01044 A73 0.83312 0.00069 -0.00002 -0.00001 -0.00003 0.83308 A74 0.82653 0.00072 0.00014 -0.00002 0.00012 0.82665 A75 2.27646 0.00083 0.00006 0.00002 0.00008 2.27654 A76 0.73198 0.00074 0.00003 0.00000 0.00003 0.73200 A77 2.12201 0.00116 0.00052 -0.00001 0.00051 2.12252 A78 1.50311 0.00014 0.00053 0.00004 0.00056 1.50368 A79 2.18284 0.00110 -0.00035 -0.00005 -0.00040 2.18244 A80 1.44531 0.00043 0.00094 0.00003 0.00097 1.44628 A81 1.53253 0.00022 -0.00059 0.00003 -0.00056 1.53197 A82 2.07461 -0.00036 -0.00025 -0.00005 -0.00030 2.07431 A83 2.08028 -0.00043 0.00029 -0.00005 0.00024 2.08052 A84 1.99602 -0.00018 -0.00001 0.00011 0.00010 1.99612 D1 -0.22409 0.00024 -0.00140 0.00003 -0.00137 -0.22546 D2 -2.95450 -0.00001 -0.00094 -0.00001 -0.00095 -2.95546 D3 1.63603 0.00011 -0.00067 -0.00005 -0.00072 1.63530 D4 -3.08149 0.00068 -0.00038 0.00007 -0.00031 -3.08180 D5 0.47128 0.00043 0.00008 0.00002 0.00010 0.47139 D6 -1.22138 0.00055 0.00035 -0.00002 0.00034 -1.22104 D7 -2.26275 -0.00020 -0.00011 0.00014 0.00003 -2.26272 D8 1.29003 -0.00045 0.00035 0.00009 0.00044 1.29047 D9 -0.40263 -0.00033 0.00062 0.00005 0.00067 -0.40196 D10 -1.91605 0.00010 0.00009 0.00017 0.00027 -1.91579 D11 1.63672 -0.00015 0.00055 0.00013 0.00068 1.63741 D12 -0.05594 -0.00003 0.00083 0.00009 0.00091 -0.05502 D13 2.87589 -0.00076 0.00171 0.00013 0.00184 2.87773 D14 0.29360 0.00118 0.00140 0.00019 0.00159 0.29519 D15 -1.62242 0.00036 0.00212 0.00016 0.00228 -1.62014 D16 -0.54824 -0.00121 0.00073 0.00007 0.00080 -0.54743 D17 -3.13053 0.00073 0.00043 0.00012 0.00055 -3.12997 D18 1.23664 -0.00009 0.00115 0.00010 0.00125 1.23788 D19 -1.38942 -0.00106 0.00090 0.00005 0.00095 -1.38847 D20 2.31147 0.00087 0.00060 0.00010 0.00070 2.31217 D21 0.39545 0.00005 0.00131 0.00008 0.00139 0.39684 D22 -1.73080 -0.00106 0.00100 0.00005 0.00105 -1.72975 D23 1.97009 0.00088 0.00070 0.00010 0.00080 1.97089 D24 0.05407 0.00006 0.00141 0.00008 0.00149 0.05556 D25 -2.43085 -0.00001 -0.00040 0.00007 -0.00033 -2.43118 D26 2.41791 -0.00005 0.00005 0.00013 0.00018 2.41809 D27 3.13147 0.00003 -0.00087 -0.00004 -0.00091 3.13055 D28 -1.70974 -0.00005 0.00014 -0.00001 0.00013 -1.70961 D29 3.13902 -0.00010 0.00058 0.00005 0.00064 3.13966 D30 -2.43061 -0.00001 -0.00034 -0.00012 -0.00045 -2.43106 D31 3.13896 -0.00007 0.00075 0.00007 0.00082 3.13977 D32 1.70453 -0.00012 0.00120 0.00013 0.00132 1.70585 D33 2.41808 -0.00003 0.00028 -0.00004 0.00024 2.41832 D34 -1.45239 -0.00005 -0.00072 0.00010 -0.00062 -1.45301 D35 -2.47372 0.00005 -0.00068 0.00004 -0.00064 -2.47436 D36 -1.98956 0.00006 -0.00102 0.00001 -0.00101 -1.99056 D37 2.69473 0.00016 -0.00028 0.00004 -0.00025 2.69448 D38 1.67340 0.00026 -0.00024 -0.00003 -0.00027 1.67313 D39 2.15756 0.00026 -0.00059 -0.00005 -0.00064 2.15693 D40 3.09736 -0.00023 0.00042 0.00010 0.00052 3.09788 D41 2.07604 -0.00013 0.00046 0.00003 0.00050 2.07653 D42 2.56020 -0.00012 0.00012 0.00001 0.00013 2.56033 D43 -2.72872 -0.00002 0.00057 0.00012 0.00068 -2.72804 D44 2.53314 0.00008 0.00061 0.00005 0.00066 2.53380 D45 3.01730 0.00009 0.00026 0.00003 0.00029 3.01759 D46 2.45479 0.00005 0.00089 0.00016 0.00106 2.45585 D47 1.44200 -0.00031 0.00091 0.00015 0.00106 1.44306 D48 1.99112 0.00006 -0.00087 0.00012 -0.00076 1.99036 D49 -1.66502 0.00034 0.00064 0.00003 0.00068 -1.66435 D50 -2.67782 -0.00002 0.00066 0.00001 0.00068 -2.67714 D51 -2.12870 0.00035 -0.00112 -0.00001 -0.00113 -2.12983 D52 -2.08363 0.00011 0.00109 0.00007 0.00116 -2.08246 D53 -3.09642 -0.00025 0.00111 0.00005 0.00116 -3.09526 D54 -2.54730 0.00012 -0.00068 0.00003 -0.00065 -2.54795 D55 -2.53687 0.00022 0.00102 0.00007 0.00109 -2.53578 D56 2.73352 -0.00014 0.00104 0.00005 0.00109 2.73461 D57 -3.00055 0.00024 -0.00075 0.00003 -0.00072 -3.00126 D58 2.56020 -0.00012 0.00024 -0.00005 0.00020 2.56040 D59 3.01729 0.00008 0.00043 -0.00003 0.00040 3.01768 D60 -1.98945 0.00005 -0.00085 -0.00021 -0.00107 -1.99052 D61 2.15759 0.00028 -0.00053 -0.00012 -0.00066 2.15693 D62 3.09737 -0.00022 0.00050 0.00005 0.00055 3.09791 D63 -2.72873 -0.00003 0.00068 0.00007 0.00075 -2.72799 D64 -1.45229 -0.00006 -0.00060 -0.00012 -0.00071 -1.45300 D65 2.69475 0.00017 -0.00028 -0.00003 -0.00031 2.69444 D66 2.07607 -0.00012 0.00040 0.00007 0.00047 2.07655 D67 2.53316 0.00008 0.00058 0.00009 0.00067 2.53383 D68 -2.47358 0.00005 -0.00069 -0.00009 -0.00079 -2.47437 D69 1.67346 0.00027 -0.00038 0.00000 -0.00038 1.67308 D70 -2.01581 0.00002 0.00012 -0.00001 0.00010 -2.01571 D71 -0.96178 -0.00003 -0.00015 -0.00001 -0.00016 -0.96195 D72 -2.54718 0.00013 -0.00083 0.00005 -0.00079 -2.54797 D73 -3.00045 0.00024 -0.00088 0.00003 -0.00085 -3.00130 D74 1.99139 0.00006 -0.00077 -0.00002 -0.00079 1.99060 D75 -2.12860 0.00035 -0.00118 0.00000 -0.00119 -2.12979 D76 -2.08359 0.00013 0.00094 0.00012 0.00106 -2.08252 D77 -2.53685 0.00024 0.00090 0.00010 0.00100 -2.53585 D78 2.45499 0.00006 0.00101 0.00005 0.00106 2.45605 D79 -1.66500 0.00036 0.00060 0.00007 0.00067 -1.66434 D80 -3.09637 -0.00024 0.00109 0.00007 0.00116 -3.09521 D81 2.73355 -0.00014 0.00104 0.00006 0.00110 2.73465 D82 1.44221 -0.00031 0.00115 0.00001 0.00116 1.44336 D83 -2.67779 -0.00002 0.00074 0.00003 0.00076 -2.67702 D84 2.02416 0.00030 0.00115 0.00012 0.00128 2.02544 D85 0.91902 -0.00077 -0.00094 -0.00008 -0.00103 0.91799 D86 -0.40261 -0.00032 0.00043 0.00011 0.00054 -0.40207 D87 -2.26281 -0.00019 0.00035 0.00011 0.00046 -2.26235 D88 1.28993 -0.00044 0.00037 0.00013 0.00050 1.29043 D89 -0.05593 -0.00004 0.00069 0.00013 0.00082 -0.05511 D90 -1.91613 0.00009 0.00060 0.00013 0.00074 -1.91540 D91 1.63661 -0.00016 0.00063 0.00015 0.00078 1.63739 D92 1.63598 0.00011 -0.00103 -0.00002 -0.00106 1.63492 D93 -0.22422 0.00024 -0.00111 -0.00002 -0.00114 -0.22536 D94 -2.95466 -0.00002 -0.00109 0.00000 -0.00110 -2.95576 D95 -1.22132 0.00056 -0.00011 0.00006 -0.00006 -1.22138 D96 -3.08152 0.00068 -0.00020 0.00006 -0.00014 -3.08166 D97 0.47122 0.00043 -0.00017 0.00008 -0.00010 0.47112 D98 0.39539 0.00002 0.00143 0.00008 0.00151 0.39690 D99 -1.38939 -0.00107 0.00056 0.00011 0.00068 -1.38871 D100 2.31165 0.00087 0.00053 0.00004 0.00057 2.31222 D101 0.05399 0.00002 0.00152 0.00009 0.00161 0.05559 D102 -1.73079 -0.00106 0.00065 0.00012 0.00077 -1.73002 D103 1.97024 0.00087 0.00062 0.00004 0.00066 1.97091 D104 -1.62238 0.00033 0.00242 0.00015 0.00257 -1.61981 D105 2.87603 -0.00076 0.00155 0.00018 0.00173 2.87776 D106 0.29388 0.00117 0.00152 0.00011 0.00162 0.29550 D107 1.23654 -0.00012 0.00151 0.00009 0.00160 1.23814 D108 -0.54824 -0.00121 0.00064 0.00012 0.00076 -0.54747 D109 -3.13039 0.00073 0.00061 0.00005 0.00066 -3.12973 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.002708 0.001800 NO RMS Displacement 0.000469 0.001200 YES Predicted change in Energy=-3.478219D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.548036 3.433209 -0.955246 2 1 0 0.613704 3.513520 -2.026180 3 6 0 -0.690771 3.432593 -0.377112 4 1 0 -1.557445 3.714959 -0.945560 5 1 0 -0.792170 3.526022 0.686241 6 6 0 1.684595 3.003323 -0.261597 7 1 0 1.728115 3.147407 0.801783 8 1 0 2.640474 3.031256 -0.752523 9 6 0 0.069271 0.867237 0.383694 10 1 0 0.013598 0.785674 1.455106 11 6 0 -1.050556 1.253349 -0.298797 12 1 0 -2.007475 1.269476 0.189074 13 1 0 -1.084621 1.182004 -1.368125 14 6 0 1.338708 0.903476 -0.203570 15 1 0 1.425344 0.737732 -1.261150 16 1 0 2.190142 0.579937 0.367300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075947 0.000000 3 C 1.367071 2.104194 0.000000 4 H 2.124272 2.433559 1.074239 0.000000 5 H 2.121143 3.055138 1.072255 1.812213 0.000000 6 C 1.399185 2.126231 2.416605 3.388961 2.702958 7 H 2.135748 3.061589 2.705944 3.764336 2.551184 8 H 2.140317 2.441838 3.376270 4.257609 3.754715 9 C 2.933631 3.620320 2.781643 3.538734 2.811184 10 H 3.620065 4.463253 3.295351 4.100254 2.958027 11 C 2.781765 3.295753 2.210132 2.595142 2.490403 12 H 3.538623 4.100447 2.594871 2.733186 2.610774 13 H 2.811399 2.958600 2.490457 2.611126 3.130554 14 C 2.754947 3.264946 3.247359 4.103985 3.494304 15 H 2.851113 2.991493 3.538607 4.226169 4.060082 16 H 3.547788 4.101196 4.122069 5.059285 4.204203 6 7 8 9 10 6 C 0.000000 7 H 1.073980 0.000000 8 H 1.074938 1.806034 0.000000 9 C 2.754730 2.850568 3.547542 0.000000 10 H 3.264548 2.990683 4.100823 1.075953 0.000000 11 C 3.247283 3.538325 4.121956 1.367073 2.104119 12 H 4.103744 4.225715 5.059042 2.124276 2.433441 13 H 3.494305 4.059901 4.204168 2.121183 3.055126 14 C 2.128936 2.489498 2.554093 1.399165 2.126265 15 H 2.489824 3.186518 2.644900 2.135700 3.061596 16 H 2.554190 2.644645 2.732355 2.140304 2.441925 11 12 13 14 15 11 C 0.000000 12 H 1.074231 0.000000 13 H 1.072247 1.812230 0.000000 14 C 2.416622 3.388963 2.703016 0.000000 15 H 2.705931 3.764325 2.551225 1.073988 0.000000 16 H 3.376283 4.257606 3.754765 1.074946 1.806007 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 -1.435834 -0.007758 -0.300164 2 1 0 -1.806734 -0.002553 -1.310148 3 6 0 -1.075527 -1.203953 0.254974 4 1 0 -1.349753 -2.128691 -0.217942 5 1 0 -0.865687 -1.272688 1.304246 6 6 0 -1.033342 1.212283 0.254108 7 1 0 -0.895770 1.278285 1.317193 8 1 0 -1.349311 2.128911 -0.210058 9 6 0 1.435705 -0.008461 0.300215 10 1 0 1.806255 -0.003588 1.310336 11 6 0 1.074954 -1.204471 -0.255038 12 1 0 1.348442 -2.129351 0.218010 13 1 0 0.865146 -1.273120 -1.304314 14 6 0 1.034041 1.211805 -0.254116 15 1 0 0.896873 1.277874 -1.317258 16 1 0 1.350553 2.128248 0.210061 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5645388 3.7226082 2.3525745 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.3565934431 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) = -231.617313474 A.U. after 9 cycles Convg = 0.3906D-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 0.000028118 -0.000006990 0.000013862 2 1 -0.000009414 -0.000012401 -0.000003081 3 6 0.000262407 0.001658697 -0.000049082 4 1 -0.000001503 -0.000023595 -0.000000982 5 1 0.000005336 0.000004602 -0.000000272 6 6 -0.003526544 -0.021484601 0.000585945 7 1 -0.000008701 0.000001430 -0.000001858 8 1 -0.000002029 0.000031768 -0.000002785 9 6 -0.000012860 -0.000016834 -0.000005155 10 1 0.000007059 0.000005657 -0.000000614 11 6 -0.000271801 -0.001619858 0.000056904 12 1 0.000001346 0.000007917 0.000000038 13 1 0.000004290 -0.000015431 -0.000004176 14 6 0.003545667 0.021461568 -0.000595647 15 1 -0.000007513 0.000021511 0.000001234 16 1 -0.000013857 -0.000013441 0.000005670 ------------------------------------------------------------------- Cartesian Forces: Max 0.021484601 RMS 0.004456787 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004607202 RMS 0.000668013 Search for a local minimum. Step number 15 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 DE= -5.44D-07 DEPred=-3.48D-07 R= 1.57D+00 Trust test= 1.57D+00 RLast= 1.09D-02 DXMaxT set to 1.43D+00 ITU= 0 1 0 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00181 0.00719 0.00879 0.01436 0.01809 Eigenvalues --- 0.02367 0.02479 0.03176 0.03782 0.03861 Eigenvalues --- 0.04049 0.04291 0.04610 0.04771 0.05337 Eigenvalues --- 0.05500 0.05544 0.06008 0.06078 0.06611 Eigenvalues --- 0.06758 0.06939 0.09303 0.09523 0.09754 Eigenvalues --- 0.09797 0.25449 0.25634 0.26013 0.26089 Eigenvalues --- 0.27436 0.27818 0.29066 0.29341 0.31776 Eigenvalues --- 0.31976 0.33065 0.36472 0.36531 0.37654 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 15 14 13 12 11 RFO step: Lambda=-3.19429718D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.35570 -0.61299 0.30729 -0.03323 -0.01677 Iteration 1 RMS(Cart)= 0.00006721 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000028 Iteration 1 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000148 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03324 0.00000 0.00000 0.00001 0.00001 2.03325 R2 2.58339 0.00011 0.00000 0.00003 0.00003 2.58342 R3 2.64408 0.00108 -0.00001 -0.00002 -0.00002 2.64405 R4 5.54376 -0.00051 0.00001 -0.00007 -0.00005 5.54370 R5 5.25677 -0.00007 0.00002 -0.00005 -0.00003 5.25675 R6 5.31277 -0.00021 -0.00002 0.00009 0.00007 5.31284 R7 5.20610 -0.00202 -0.00004 -0.00010 -0.00013 5.20596 R8 5.38782 -0.00067 -0.00030 -0.00014 -0.00043 5.38739 R9 2.03002 -0.00011 0.00000 -0.00001 -0.00001 2.03000 R10 2.02627 0.00001 0.00000 -0.00001 -0.00001 2.02626 R11 5.25654 -0.00007 0.00001 -0.00001 0.00000 5.25654 R12 4.17654 0.00037 0.00000 0.00000 0.00000 4.17654 R13 4.90359 0.00035 -0.00002 -0.00005 -0.00007 4.90353 R14 4.70628 0.00030 0.00001 0.00015 0.00016 4.70644 R15 4.90411 0.00035 -0.00001 -0.00012 -0.00014 4.90397 R16 5.31237 -0.00020 -0.00007 0.00013 0.00006 5.31243 R17 4.70618 0.00030 -0.00004 0.00012 0.00007 4.70625 R18 2.02953 0.00082 -0.00001 0.00001 0.00000 2.02952 R19 2.03134 0.00118 0.00000 0.00000 -0.00001 2.03133 R20 5.20569 -0.00205 -0.00006 0.00002 -0.00003 5.20565 R21 4.02311 -0.00461 0.00000 0.00000 0.00000 4.02311 R22 4.70509 -0.00241 -0.00009 -0.00004 -0.00013 4.70496 R23 4.82672 -0.00279 0.00005 0.00004 0.00009 4.82681 R24 5.38679 -0.00067 -0.00035 0.00009 -0.00026 5.38653 R25 4.70447 -0.00246 -0.00010 0.00007 -0.00003 4.70444 R26 4.82654 -0.00281 0.00009 0.00012 0.00022 4.82675 R27 2.03326 0.00000 0.00001 -0.00001 0.00000 2.03325 R28 2.58339 0.00010 0.00003 -0.00003 -0.00001 2.58339 R29 2.64404 0.00110 0.00001 -0.00001 0.00000 2.64404 R30 2.03000 -0.00011 -0.00001 0.00001 -0.00001 2.03000 R31 2.02625 0.00001 -0.00001 0.00002 0.00001 2.02626 R32 2.02954 0.00083 -0.00001 0.00000 -0.00001 2.02953 R33 2.03135 0.00116 -0.00001 0.00000 -0.00001 2.03134 A1 2.06720 0.00002 -0.00002 -0.00003 -0.00004 2.06716 A2 2.05646 0.00006 0.00003 0.00001 0.00004 2.05650 A3 2.12885 0.00015 -0.00010 -0.00006 -0.00016 2.12868 A4 1.90546 0.00006 -0.00009 -0.00006 -0.00015 1.90531 A5 1.51981 0.00004 -0.00008 -0.00006 -0.00015 1.51966 A6 1.89927 0.00011 -0.00011 -0.00005 -0.00016 1.89911 A7 1.51576 -0.00012 -0.00012 -0.00006 -0.00018 1.51558 A8 2.12503 -0.00020 -0.00004 0.00002 -0.00002 2.12501 A9 1.71557 0.00044 0.00000 0.00002 0.00002 1.71560 A10 1.90052 0.00048 -0.00002 0.00003 0.00001 1.90053 A11 1.68007 -0.00061 -0.00002 0.00003 0.00001 1.68008 A12 1.87393 -0.00065 -0.00003 0.00002 -0.00001 1.87392 A13 0.75520 0.00009 -0.00002 -0.00001 -0.00002 0.75518 A14 0.75577 0.00033 0.00000 0.00002 0.00002 0.75579 A15 0.90330 0.00037 0.00000 0.00000 0.00000 0.90330 A16 1.00190 0.00030 -0.00002 0.00002 0.00000 1.00190 A17 1.01391 0.00038 -0.00004 -0.00001 -0.00005 1.01387 A18 0.93466 0.00024 -0.00007 0.00000 -0.00007 0.93459 A19 2.10271 0.00001 -0.00001 0.00002 0.00001 2.10272 A20 2.10023 0.00006 -0.00005 0.00000 -0.00004 2.10019 A21 2.15612 -0.00029 0.00001 -0.00003 -0.00001 2.15610 A22 2.01039 0.00002 0.00007 -0.00001 0.00005 2.01045 A23 2.22381 0.00009 0.00000 -0.00008 -0.00008 2.22374 A24 1.49592 0.00006 0.00001 -0.00007 -0.00006 1.49586 A25 1.47001 0.00006 0.00002 -0.00006 -0.00004 1.46996 A26 1.37787 0.00002 -0.00001 0.00006 0.00005 1.37792 A27 2.04700 -0.00005 -0.00002 0.00006 0.00004 2.04703 A28 0.80955 -0.00001 0.00000 0.00000 0.00001 0.80955 A29 0.82116 0.00003 -0.00002 -0.00002 -0.00004 0.82112 A30 0.72764 -0.00007 0.00002 -0.00001 0.00001 0.72765 A31 2.07437 -0.00024 -0.00008 0.00000 -0.00007 2.07429 A32 2.08052 -0.00046 0.00001 -0.00002 -0.00001 2.08051 A33 2.18260 0.00112 -0.00002 -0.00005 -0.00007 2.18253 A34 1.99619 -0.00026 0.00007 -0.00002 0.00005 1.99624 A35 2.12209 0.00112 -0.00003 0.00004 0.00001 2.12210 A36 1.44595 0.00037 0.00002 0.00004 0.00006 1.44601 A37 2.27650 0.00083 0.00007 0.00007 0.00014 2.27664 A38 1.50364 0.00015 0.00013 0.00006 0.00019 1.50383 A39 1.53189 0.00021 0.00001 0.00008 0.00009 1.53197 A40 0.83307 0.00067 0.00000 0.00000 0.00000 0.83307 A41 0.82667 0.00073 0.00000 -0.00001 -0.00001 0.82666 A42 0.73193 0.00075 0.00002 0.00000 0.00002 0.73195 A43 0.75521 0.00009 -0.00001 0.00000 -0.00001 0.75520 A44 0.75586 0.00035 0.00000 0.00000 0.00000 0.75586 A45 2.12849 0.00015 -0.00012 -0.00002 -0.00013 2.12836 A46 0.90335 0.00036 -0.00001 0.00001 0.00000 0.90335 A47 1.00204 0.00033 -0.00002 0.00000 -0.00003 1.00201 A48 1.90512 0.00006 -0.00007 -0.00002 -0.00009 1.90503 A49 1.68023 -0.00059 -0.00002 -0.00001 -0.00002 1.68021 A50 1.01398 0.00037 -0.00003 0.00000 -0.00003 1.01394 A51 0.93478 0.00027 -0.00006 -0.00001 -0.00006 0.93471 A52 1.51945 0.00005 -0.00007 -0.00002 -0.00009 1.51936 A53 1.87412 -0.00064 -0.00001 -0.00001 -0.00003 1.87410 A54 1.89904 0.00011 -0.00015 -0.00003 -0.00018 1.89887 A55 1.71568 0.00043 0.00000 0.00001 0.00001 1.71569 A56 1.51547 -0.00012 -0.00017 -0.00002 -0.00019 1.51528 A57 1.90074 0.00050 -0.00002 0.00000 -0.00002 1.90071 A58 2.06707 0.00003 0.00005 0.00000 0.00004 2.06711 A59 2.05654 0.00004 -0.00004 0.00000 -0.00004 2.05650 A60 2.12508 -0.00018 -0.00004 0.00000 -0.00004 2.12504 A61 0.80949 -0.00001 -0.00001 0.00002 0.00002 0.80950 A62 0.82112 0.00003 -0.00001 0.00000 -0.00001 0.82112 A63 2.22348 0.00009 -0.00001 -0.00002 -0.00003 2.22345 A64 0.72759 -0.00007 0.00002 0.00000 0.00002 0.72761 A65 2.15594 -0.00028 0.00000 0.00002 0.00002 2.15596 A66 1.49568 0.00007 0.00001 -0.00004 -0.00003 1.49565 A67 1.37797 0.00002 0.00003 0.00006 0.00009 1.37806 A68 1.46971 0.00006 0.00000 -0.00002 -0.00002 1.46969 A69 2.04707 -0.00005 0.00002 0.00006 0.00008 2.04716 A70 2.10272 0.00001 0.00000 0.00002 0.00002 2.10274 A71 2.10030 0.00006 -0.00009 -0.00002 -0.00011 2.10020 A72 2.01044 0.00002 0.00010 -0.00003 0.00007 2.01051 A73 0.83308 0.00069 -0.00001 0.00001 -0.00001 0.83308 A74 0.82665 0.00072 0.00000 -0.00001 -0.00001 0.82664 A75 2.27654 0.00083 0.00004 0.00004 0.00007 2.27662 A76 0.73200 0.00074 0.00001 -0.00002 0.00000 0.73200 A77 2.12252 0.00115 -0.00002 -0.00003 -0.00005 2.12247 A78 1.50368 0.00013 0.00010 0.00002 0.00012 1.50380 A79 2.18244 0.00110 -0.00004 0.00000 -0.00004 2.18239 A80 1.44628 0.00042 0.00004 -0.00001 0.00002 1.44631 A81 1.53197 0.00022 -0.00001 0.00004 0.00003 1.53200 A82 2.07431 -0.00035 -0.00006 0.00001 -0.00004 2.07426 A83 2.08052 -0.00044 0.00000 -0.00003 -0.00003 2.08049 A84 1.99612 -0.00019 0.00009 0.00000 0.00009 1.99621 D1 -0.22546 0.00025 -0.00011 0.00004 -0.00007 -0.22553 D2 -2.95546 0.00000 -0.00014 0.00001 -0.00014 -2.95559 D3 1.63530 0.00012 -0.00010 -0.00006 -0.00016 1.63514 D4 -3.08180 0.00069 0.00000 0.00005 0.00005 -3.08176 D5 0.47139 0.00043 -0.00003 0.00001 -0.00002 0.47137 D6 -1.22104 0.00055 0.00001 -0.00005 -0.00004 -1.22108 D7 -2.26272 -0.00019 0.00003 0.00010 0.00013 -2.26259 D8 1.29047 -0.00045 0.00000 0.00006 0.00006 1.29053 D9 -0.40196 -0.00033 0.00004 -0.00001 0.00004 -0.40192 D10 -1.91579 0.00010 0.00006 0.00010 0.00016 -1.91562 D11 1.63741 -0.00015 0.00003 0.00007 0.00009 1.63750 D12 -0.05502 -0.00003 0.00007 0.00000 0.00007 -0.05495 D13 2.87773 -0.00077 0.00027 0.00004 0.00031 2.87804 D14 0.29519 0.00117 0.00024 0.00011 0.00035 0.29554 D15 -1.62014 0.00035 0.00023 0.00006 0.00029 -1.61985 D16 -0.54743 -0.00121 0.00016 0.00003 0.00019 -0.54725 D17 -3.12997 0.00073 0.00012 0.00010 0.00022 -3.12975 D18 1.23788 -0.00009 0.00011 0.00005 0.00016 1.23804 D19 -1.38847 -0.00107 0.00017 -0.00001 0.00016 -1.38831 D20 2.31217 0.00087 0.00013 0.00006 0.00019 2.31237 D21 0.39684 0.00005 0.00012 0.00001 0.00013 0.39697 D22 -1.72975 -0.00106 0.00016 -0.00002 0.00015 -1.72961 D23 1.97089 0.00088 0.00013 0.00006 0.00018 1.97107 D24 0.05556 0.00006 0.00012 0.00000 0.00012 0.05568 D25 -2.43118 0.00000 -0.00002 0.00002 0.00001 -2.43117 D26 2.41809 -0.00005 0.00008 0.00004 0.00011 2.41820 D27 3.13055 0.00004 -0.00009 0.00002 -0.00007 3.13049 D28 -1.70961 -0.00005 -0.00004 -0.00001 -0.00005 -1.70966 D29 3.13966 -0.00010 0.00005 0.00000 0.00005 3.13971 D30 -2.43106 -0.00001 -0.00011 -0.00002 -0.00013 -2.43119 D31 3.13977 -0.00007 0.00006 -0.00001 0.00006 3.13983 D32 1.70585 -0.00012 0.00016 0.00001 0.00017 1.70602 D33 2.41832 -0.00003 -0.00001 -0.00001 -0.00001 2.41831 D34 -1.45301 -0.00005 -0.00003 0.00000 -0.00004 -1.45305 D35 -2.47436 0.00006 -0.00007 0.00001 -0.00006 -2.47442 D36 -1.99056 0.00006 -0.00007 0.00001 -0.00007 -1.99063 D37 2.69448 0.00016 -0.00002 -0.00001 -0.00003 2.69445 D38 1.67313 0.00026 -0.00006 0.00001 -0.00005 1.67308 D39 2.15693 0.00027 -0.00006 0.00000 -0.00006 2.15686 D40 3.09788 -0.00023 0.00005 0.00001 0.00006 3.09794 D41 2.07653 -0.00013 0.00001 0.00003 0.00004 2.07657 D42 2.56033 -0.00012 0.00001 0.00002 0.00002 2.56035 D43 -2.72804 -0.00002 0.00007 0.00002 0.00009 -2.72795 D44 2.53380 0.00009 0.00003 0.00003 0.00007 2.53386 D45 3.01759 0.00009 0.00003 0.00002 0.00006 3.01765 D46 2.45585 0.00004 0.00018 0.00004 0.00022 2.45606 D47 1.44306 -0.00032 0.00015 0.00007 0.00022 1.44327 D48 1.99036 0.00006 -0.00002 0.00006 0.00004 1.99041 D49 -1.66435 0.00034 0.00011 0.00000 0.00012 -1.66423 D50 -2.67714 -0.00002 0.00009 0.00003 0.00011 -2.67703 D51 -2.12983 0.00035 -0.00008 0.00002 -0.00006 -2.12989 D52 -2.08246 0.00011 0.00014 0.00000 0.00014 -2.08232 D53 -3.09526 -0.00025 0.00012 0.00002 0.00014 -3.09512 D54 -2.54795 0.00013 -0.00005 0.00002 -0.00003 -2.54798 D55 -2.53578 0.00022 0.00013 -0.00001 0.00012 -2.53566 D56 2.73461 -0.00014 0.00010 0.00002 0.00012 2.73473 D57 -3.00126 0.00024 -0.00007 0.00001 -0.00005 -3.00132 D58 2.56040 -0.00012 0.00000 -0.00001 -0.00001 2.56039 D59 3.01768 0.00008 0.00003 -0.00001 0.00003 3.01771 D60 -1.99052 0.00006 -0.00015 -0.00002 -0.00016 -1.99068 D61 2.15693 0.00028 -0.00007 -0.00001 -0.00008 2.15685 D62 3.09791 -0.00022 0.00004 0.00000 0.00004 3.09796 D63 -2.72799 -0.00003 0.00007 0.00000 0.00008 -2.72791 D64 -1.45300 -0.00005 -0.00011 -0.00001 -0.00012 -1.45312 D65 2.69444 0.00017 -0.00003 0.00000 -0.00003 2.69441 D66 2.07655 -0.00012 0.00000 0.00001 0.00001 2.07656 D67 2.53383 0.00008 0.00003 0.00001 0.00004 2.53387 D68 -2.47437 0.00005 -0.00015 0.00000 -0.00015 -2.47452 D69 1.67308 0.00028 -0.00007 0.00001 -0.00006 1.67301 D70 -2.01571 0.00003 -0.00007 0.00002 -0.00005 -2.01576 D71 -0.96195 -0.00003 0.00002 0.00001 0.00003 -0.96192 D72 -2.54797 0.00013 -0.00008 0.00001 -0.00007 -2.54805 D73 -3.00130 0.00024 -0.00010 0.00001 -0.00008 -3.00138 D74 1.99060 0.00006 -0.00011 0.00002 -0.00009 1.99051 D75 -2.12979 0.00035 -0.00011 0.00001 -0.00011 -2.12989 D76 -2.08252 0.00013 0.00013 0.00001 0.00014 -2.08238 D77 -2.53585 0.00024 0.00012 0.00001 0.00013 -2.53572 D78 2.45605 0.00006 0.00011 0.00002 0.00013 2.45618 D79 -1.66434 0.00035 0.00010 0.00001 0.00011 -1.66423 D80 -3.09521 -0.00025 0.00010 0.00000 0.00010 -3.09510 D81 2.73465 -0.00014 0.00009 0.00001 0.00009 2.73474 D82 1.44336 -0.00032 0.00008 0.00001 0.00009 1.44346 D83 -2.67702 -0.00003 0.00007 0.00000 0.00007 -2.67695 D84 2.02544 0.00029 0.00017 -0.00002 0.00015 2.02559 D85 0.91799 -0.00076 -0.00013 -0.00002 -0.00015 0.91784 D86 -0.40207 -0.00032 0.00005 0.00000 0.00005 -0.40202 D87 -2.26235 -0.00019 0.00004 0.00002 0.00007 -2.26229 D88 1.29043 -0.00044 0.00002 0.00009 0.00011 1.29054 D89 -0.05511 -0.00004 0.00008 0.00000 0.00009 -0.05503 D90 -1.91540 0.00009 0.00008 0.00003 0.00010 -1.91529 D91 1.63739 -0.00016 0.00005 0.00009 0.00015 1.63753 D92 1.63492 0.00012 -0.00011 -0.00002 -0.00014 1.63479 D93 -0.22536 0.00025 -0.00012 0.00000 -0.00012 -0.22548 D94 -2.95576 0.00000 -0.00014 0.00006 -0.00008 -2.95584 D95 -1.22138 0.00056 0.00001 0.00001 0.00002 -1.22136 D96 -3.08166 0.00069 0.00000 0.00003 0.00003 -3.08163 D97 0.47112 0.00044 -0.00002 0.00010 0.00008 0.47120 D98 0.39690 0.00002 0.00014 0.00001 0.00015 0.39705 D99 -1.38871 -0.00107 0.00016 0.00002 0.00018 -1.38853 D100 2.31222 0.00087 0.00008 0.00004 0.00012 2.31233 D101 0.05559 0.00002 0.00014 0.00001 0.00015 0.05574 D102 -1.73002 -0.00107 0.00016 0.00002 0.00018 -1.72983 D103 1.97091 0.00087 0.00008 0.00004 0.00012 1.97103 D104 -1.61981 0.00032 0.00024 0.00004 0.00028 -1.61953 D105 2.87776 -0.00077 0.00026 0.00005 0.00032 2.87808 D106 0.29550 0.00116 0.00019 0.00007 0.00026 0.29576 D107 1.23814 -0.00012 0.00013 0.00001 0.00014 1.23828 D108 -0.54747 -0.00121 0.00016 0.00002 0.00018 -0.54730 D109 -3.12973 0.00072 0.00008 0.00004 0.00011 -3.12962 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000400 0.001800 YES RMS Displacement 0.000067 0.001200 YES Predicted change in Energy=-7.910471D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3671 -DE/DX = 0.0001 ! ! R3 R(1,6) 1.3992 -DE/DX = 0.0011 ! ! R4 R(1,9) 2.9336 -DE/DX = -0.0005 ! ! R5 R(1,11) 2.7818 -DE/DX = -0.0001 ! ! R6 R(1,13) 2.8114 -DE/DX = -0.0002 ! ! R7 R(1,14) 2.7549 -DE/DX = -0.002 ! ! R8 R(1,15) 2.8511 -DE/DX = -0.0007 ! ! R9 R(3,4) 1.0742 -DE/DX = -0.0001 ! ! R10 R(3,5) 1.0723 -DE/DX = 0.0 ! ! R11 R(3,9) 2.7816 -DE/DX = -0.0001 ! ! R12 R(3,11) 2.2101 -DE/DX = 0.0004 ! ! R13 R(3,12) 2.5949 -DE/DX = 0.0004 ! ! R14 R(3,13) 2.4905 -DE/DX = 0.0003 ! ! R15 R(4,11) 2.5951 -DE/DX = 0.0003 ! ! R16 R(5,9) 2.8112 -DE/DX = -0.0002 ! ! R17 R(5,11) 2.4904 -DE/DX = 0.0003 ! ! R18 R(6,7) 1.074 -DE/DX = 0.0008 ! ! R19 R(6,8) 1.0749 -DE/DX = 0.0012 ! ! R20 R(6,9) 2.7547 -DE/DX = -0.002 ! ! R21 R(6,14) 2.1289 -DE/DX = -0.0046 ! ! R22 R(6,15) 2.4898 -DE/DX = -0.0024 ! ! R23 R(6,16) 2.5542 -DE/DX = -0.0028 ! ! R24 R(7,9) 2.8506 -DE/DX = -0.0007 ! ! R25 R(7,14) 2.4895 -DE/DX = -0.0025 ! ! R26 R(8,14) 2.5541 -DE/DX = -0.0028 ! ! R27 R(9,10) 1.076 -DE/DX = 0.0 ! ! R28 R(9,11) 1.3671 -DE/DX = 0.0001 ! ! R29 R(9,14) 1.3992 -DE/DX = 0.0011 ! ! R30 R(11,12) 1.0742 -DE/DX = -0.0001 ! ! R31 R(11,13) 1.0722 -DE/DX = 0.0 ! ! R32 R(14,15) 1.074 -DE/DX = 0.0008 ! ! R33 R(14,16) 1.0749 -DE/DX = 0.0012 ! ! A1 A(2,1,3) 118.4421 -DE/DX = 0.0 ! ! A2 A(2,1,6) 117.8267 -DE/DX = 0.0001 ! ! A3 A(2,1,9) 121.9738 -DE/DX = 0.0002 ! ! A4 A(2,1,11) 109.1746 -DE/DX = 0.0001 ! ! A5 A(2,1,13) 87.0788 -DE/DX = 0.0 ! ! A6 A(2,1,14) 108.8201 -DE/DX = 0.0001 ! ! A7 A(2,1,15) 86.8468 -DE/DX = -0.0001 ! ! A8 A(3,1,6) 121.7555 -DE/DX = -0.0002 ! ! A9 A(3,1,14) 98.2952 -DE/DX = 0.0004 ! ! A10 A(3,1,15) 108.892 -DE/DX = 0.0005 ! ! A11 A(6,1,11) 96.2607 -DE/DX = -0.0006 ! ! A12 A(6,1,13) 107.3682 -DE/DX = -0.0006 ! ! A13 A(9,1,13) 43.2698 -DE/DX = 0.0001 ! ! A14 A(9,1,15) 43.3026 -DE/DX = 0.0003 ! ! A15 A(11,1,14) 51.7553 -DE/DX = 0.0004 ! ! A16 A(11,1,15) 57.4048 -DE/DX = 0.0003 ! ! A17 A(13,1,14) 58.0929 -DE/DX = 0.0004 ! ! A18 A(13,1,15) 53.5519 -DE/DX = 0.0002 ! ! A19 A(1,3,4) 120.4764 -DE/DX = 0.0 ! ! A20 A(1,3,5) 120.3343 -DE/DX = 0.0001 ! ! A21 A(1,3,12) 123.5364 -DE/DX = -0.0003 ! ! A22 A(4,3,5) 115.1869 -DE/DX = 0.0 ! ! A23 A(4,3,9) 127.4151 -DE/DX = 0.0001 ! ! A24 A(4,3,12) 85.71 -DE/DX = 0.0001 ! ! A25 A(4,3,13) 84.2252 -DE/DX = 0.0001 ! ! A26 A(5,3,12) 78.9461 -DE/DX = 0.0 ! ! A27 A(5,3,13) 117.2844 -DE/DX = 0.0 ! ! A28 A(9,3,12) 46.3836 -DE/DX = 0.0 ! ! A29 A(9,3,13) 47.049 -DE/DX = 0.0 ! ! A30 A(12,3,13) 41.6908 -DE/DX = -0.0001 ! ! A31 A(1,6,7) 118.8525 -DE/DX = -0.0002 ! ! A32 A(1,6,8) 119.205 -DE/DX = -0.0005 ! ! A33 A(1,6,16) 125.054 -DE/DX = 0.0011 ! ! A34 A(7,6,8) 114.373 -DE/DX = -0.0003 ! ! A35 A(7,6,15) 121.5867 -DE/DX = 0.0011 ! ! A36 A(7,6,16) 82.8467 -DE/DX = 0.0004 ! ! A37 A(8,6,9) 130.4336 -DE/DX = 0.0008 ! ! A38 A(8,6,15) 86.1521 -DE/DX = 0.0001 ! ! A39 A(8,6,16) 87.7706 -DE/DX = 0.0002 ! ! A40 A(9,6,15) 47.7314 -DE/DX = 0.0007 ! ! A41 A(9,6,16) 47.3647 -DE/DX = 0.0007 ! ! A42 A(15,6,16) 41.9366 -DE/DX = 0.0008 ! ! A43 A(1,9,5) 43.2704 -DE/DX = 0.0001 ! ! A44 A(1,9,7) 43.3076 -DE/DX = 0.0004 ! ! A45 A(1,9,10) 121.9537 -DE/DX = 0.0002 ! ! A46 A(3,9,6) 51.7583 -DE/DX = 0.0004 ! ! A47 A(3,9,7) 57.4127 -DE/DX = 0.0003 ! ! A48 A(3,9,10) 109.1552 -DE/DX = 0.0001 ! ! A49 A(3,9,14) 96.2701 -DE/DX = -0.0006 ! ! A50 A(5,9,6) 58.0965 -DE/DX = 0.0004 ! ! A51 A(5,9,7) 53.5588 -DE/DX = 0.0003 ! ! A52 A(5,9,10) 87.0578 -DE/DX = 0.0 ! ! A53 A(5,9,14) 107.3794 -DE/DX = -0.0006 ! ! A54 A(6,9,10) 108.8071 -DE/DX = 0.0001 ! ! A55 A(6,9,11) 98.3012 -DE/DX = 0.0004 ! ! A56 A(7,9,10) 86.8299 -DE/DX = -0.0001 ! ! A57 A(7,9,11) 108.9043 -DE/DX = 0.0005 ! ! A58 A(10,9,11) 118.4345 -DE/DX = 0.0 ! ! A59 A(10,9,14) 117.8308 -DE/DX = 0.0 ! ! A60 A(11,9,14) 121.7582 -DE/DX = -0.0002 ! ! A61 A(1,11,4) 46.3802 -DE/DX = 0.0 ! ! A62 A(1,11,5) 47.047 -DE/DX = 0.0 ! ! A63 A(1,11,12) 127.396 -DE/DX = 0.0001 ! ! A64 A(4,11,5) 41.6881 -DE/DX = -0.0001 ! ! A65 A(4,11,9) 123.5264 -DE/DX = -0.0003 ! ! A66 A(4,11,12) 85.6961 -DE/DX = 0.0001 ! ! A67 A(4,11,13) 78.9518 -DE/DX = 0.0 ! ! A68 A(5,11,12) 84.2083 -DE/DX = 0.0001 ! ! A69 A(5,11,13) 117.2886 -DE/DX = 0.0 ! ! A70 A(9,11,12) 120.4772 -DE/DX = 0.0 ! ! A71 A(9,11,13) 120.3386 -DE/DX = 0.0001 ! ! A72 A(12,11,13) 115.1899 -DE/DX = 0.0 ! ! A73 A(1,14,7) 47.7323 -DE/DX = 0.0007 ! ! A74 A(1,14,8) 47.3633 -DE/DX = 0.0007 ! ! A75 A(1,14,16) 130.4362 -DE/DX = 0.0008 ! ! A76 A(7,14,8) 41.9407 -DE/DX = 0.0007 ! ! A77 A(7,14,15) 121.6112 -DE/DX = 0.0012 ! ! A78 A(7,14,16) 86.1543 -DE/DX = 0.0001 ! ! A79 A(8,14,9) 125.0444 -DE/DX = 0.0011 ! ! A80 A(8,14,15) 82.8658 -DE/DX = 0.0004 ! ! A81 A(8,14,16) 87.7755 -DE/DX = 0.0002 ! ! A82 A(9,14,15) 118.849 -DE/DX = -0.0003 ! ! A83 A(9,14,16) 119.2049 -DE/DX = -0.0004 ! ! A84 A(15,14,16) 114.369 -DE/DX = -0.0002 ! ! D1 D(2,1,3,4) -12.918 -DE/DX = 0.0003 ! ! D2 D(2,1,3,5) -169.3351 -DE/DX = 0.0 ! ! D3 D(2,1,3,12) 93.696 -DE/DX = 0.0001 ! ! D4 D(6,1,3,4) -176.5744 -DE/DX = 0.0007 ! ! D5 D(6,1,3,5) 27.0085 -DE/DX = 0.0004 ! ! D6 D(6,1,3,12) -69.9604 -DE/DX = 0.0006 ! ! D7 D(14,1,3,4) -129.6444 -DE/DX = -0.0002 ! ! D8 D(14,1,3,5) 73.9385 -DE/DX = -0.0004 ! ! D9 D(14,1,3,12) -23.0305 -DE/DX = -0.0003 ! ! D10 D(15,1,3,4) -109.7665 -DE/DX = 0.0001 ! ! D11 D(15,1,3,5) 93.8164 -DE/DX = -0.0002 ! ! D12 D(15,1,3,12) -3.1525 -DE/DX = 0.0 ! ! D13 D(2,1,6,7) 164.8817 -DE/DX = -0.0008 ! ! D14 D(2,1,6,8) 16.913 -DE/DX = 0.0012 ! ! D15 D(2,1,6,16) -92.8272 -DE/DX = 0.0003 ! ! D16 D(3,1,6,7) -31.3657 -DE/DX = -0.0012 ! ! D17 D(3,1,6,8) -179.3344 -DE/DX = 0.0007 ! ! D18 D(3,1,6,16) 70.9254 -DE/DX = -0.0001 ! ! D19 D(11,1,6,7) -79.5535 -DE/DX = -0.0011 ! ! D20 D(11,1,6,8) 132.4778 -DE/DX = 0.0009 ! ! D21 D(11,1,6,16) 22.7375 -DE/DX = 0.0001 ! ! D22 D(13,1,6,7) -99.1077 -DE/DX = -0.0011 ! ! D23 D(13,1,6,8) 112.9237 -DE/DX = 0.0009 ! ! D24 D(13,1,6,16) 3.1834 -DE/DX = 0.0001 ! ! D25 D(2,1,9,5) -139.2962 -DE/DX = 0.0 ! ! D26 D(2,1,9,7) 138.5461 -DE/DX = -0.0001 ! ! D27 D(2,1,9,10) 179.3675 -DE/DX = 0.0 ! ! D28 D(13,1,9,5) -97.9534 -DE/DX = 0.0 ! ! D29 D(13,1,9,7) 179.889 -DE/DX = -0.0001 ! ! D30 D(13,1,9,10) -139.2896 -DE/DX = 0.0 ! ! D31 D(15,1,9,5) 179.8958 -DE/DX = -0.0001 ! ! D32 D(15,1,9,7) 97.7382 -DE/DX = -0.0001 ! ! D33 D(15,1,9,10) 138.5596 -DE/DX = 0.0 ! ! D34 D(2,1,11,4) -83.2513 -DE/DX = 0.0 ! ! D35 D(2,1,11,5) -141.7703 -DE/DX = 0.0001 ! ! D36 D(2,1,11,12) -114.0509 -DE/DX = 0.0001 ! ! D37 D(6,1,11,4) 154.3823 -DE/DX = 0.0002 ! ! D38 D(6,1,11,5) 95.8633 -DE/DX = 0.0003 ! ! D39 D(6,1,11,12) 123.5827 -DE/DX = 0.0003 ! ! D40 D(14,1,11,4) 177.4954 -DE/DX = -0.0002 ! ! D41 D(14,1,11,5) 118.9764 -DE/DX = -0.0001 ! ! D42 D(14,1,11,12) 146.6958 -DE/DX = -0.0001 ! ! D43 D(15,1,11,4) -156.3052 -DE/DX = 0.0 ! ! D44 D(15,1,11,5) 145.1758 -DE/DX = 0.0001 ! ! D45 D(15,1,11,12) 172.8952 -DE/DX = 0.0001 ! ! D46 D(2,1,14,7) 140.7097 -DE/DX = 0.0 ! ! D47 D(2,1,14,8) 82.681 -DE/DX = -0.0003 ! ! D48 D(2,1,14,16) 114.0394 -DE/DX = 0.0001 ! ! D49 D(3,1,14,7) -95.3601 -DE/DX = 0.0003 ! ! D50 D(3,1,14,8) -153.3888 -DE/DX = 0.0 ! ! D51 D(3,1,14,16) -122.0304 -DE/DX = 0.0004 ! ! D52 D(11,1,14,7) -119.3164 -DE/DX = 0.0001 ! ! D53 D(11,1,14,8) -177.3452 -DE/DX = -0.0002 ! ! D54 D(11,1,14,16) -145.9868 -DE/DX = 0.0001 ! ! D55 D(13,1,14,7) -145.2894 -DE/DX = 0.0002 ! ! D56 D(13,1,14,8) 156.6818 -DE/DX = -0.0001 ! ! D57 D(13,1,14,16) -171.9598 -DE/DX = 0.0002 ! ! D58 D(4,3,9,6) 146.7001 -DE/DX = -0.0001 ! ! D59 D(4,3,9,7) 172.9005 -DE/DX = 0.0001 ! ! D60 D(4,3,9,10) -114.0484 -DE/DX = 0.0001 ! ! D61 D(4,3,9,14) 123.5829 -DE/DX = 0.0003 ! ! D62 D(12,3,9,6) 177.4974 -DE/DX = -0.0002 ! ! D63 D(12,3,9,7) -156.3022 -DE/DX = 0.0 ! ! D64 D(12,3,9,10) -83.2511 -DE/DX = -0.0001 ! ! D65 D(12,3,9,14) 154.3802 -DE/DX = 0.0002 ! ! D66 D(13,3,9,6) 118.9774 -DE/DX = -0.0001 ! ! D67 D(13,3,9,7) 145.1778 -DE/DX = 0.0001 ! ! D68 D(13,3,9,10) -141.7711 -DE/DX = 0.0001 ! ! D69 D(13,3,9,14) 95.8602 -DE/DX = 0.0003 ! ! D70 D(11,3,13,1) -115.4915 -DE/DX = 0.0 ! ! D71 D(3,5,9,11) -55.1154 -DE/DX = 0.0 ! ! D72 D(8,6,9,3) -145.988 -DE/DX = 0.0001 ! ! D73 D(8,6,9,5) -171.9618 -DE/DX = 0.0002 ! ! D74 D(8,6,9,10) 114.0529 -DE/DX = 0.0001 ! ! D75 D(8,6,9,11) -122.0277 -DE/DX = 0.0004 ! ! D76 D(15,6,9,3) -119.3198 -DE/DX = 0.0001 ! ! D77 D(15,6,9,5) -145.2936 -DE/DX = 0.0002 ! ! D78 D(15,6,9,10) 140.7211 -DE/DX = 0.0001 ! ! D79 D(15,6,9,11) -95.3596 -DE/DX = 0.0004 ! ! D80 D(16,6,9,3) -177.3423 -DE/DX = -0.0002 ! ! D81 D(16,6,9,5) 156.6839 -DE/DX = -0.0001 ! ! D82 D(16,6,9,10) 82.6986 -DE/DX = -0.0003 ! ! D83 D(16,6,9,11) -153.382 -DE/DX = 0.0 ! ! D84 D(14,6,15,1) 116.0489 -DE/DX = 0.0003 ! ! D85 D(6,7,9,14) 52.5972 -DE/DX = -0.0008 ! ! D86 D(6,9,11,4) -23.0371 -DE/DX = -0.0003 ! ! D87 D(6,9,11,12) -129.6233 -DE/DX = -0.0002 ! ! D88 D(6,9,11,13) 73.9362 -DE/DX = -0.0004 ! ! D89 D(7,9,11,4) -3.1578 -DE/DX = 0.0 ! ! D90 D(7,9,11,12) -109.7441 -DE/DX = 0.0001 ! ! D91 D(7,9,11,13) 93.8154 -DE/DX = -0.0002 ! ! D92 D(10,9,11,4) 93.6743 -DE/DX = 0.0001 ! ! D93 D(10,9,11,12) -12.912 -DE/DX = 0.0002 ! ! D94 D(10,9,11,13) -169.3525 -DE/DX = 0.0 ! ! D95 D(14,9,11,4) -69.9798 -DE/DX = 0.0006 ! ! D96 D(14,9,11,12) -176.566 -DE/DX = 0.0007 ! ! D97 D(14,9,11,13) 26.9934 -DE/DX = 0.0004 ! ! D98 D(3,9,14,8) 22.741 -DE/DX = 0.0 ! ! D99 D(3,9,14,15) -79.5671 -DE/DX = -0.0011 ! ! D100 D(3,9,14,16) 132.4803 -DE/DX = 0.0009 ! ! D101 D(5,9,14,8) 3.1853 -DE/DX = 0.0 ! ! D102 D(5,9,14,15) -99.1228 -DE/DX = -0.0011 ! ! D103 D(5,9,14,16) 112.9246 -DE/DX = 0.0009 ! ! D104 D(10,9,14,8) -92.8082 -DE/DX = 0.0003 ! ! D105 D(10,9,14,15) 164.8837 -DE/DX = -0.0008 ! ! D106 D(10,9,14,16) 16.9311 -DE/DX = 0.0012 ! ! D107 D(11,9,14,8) 70.9402 -DE/DX = -0.0001 ! ! D108 D(11,9,14,15) -31.3679 -DE/DX = -0.0012 ! ! D109 D(11,9,14,16) -179.3205 -DE/DX = 0.0007 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.548036 3.433209 -0.955246 2 1 0 0.613704 3.513520 -2.026180 3 6 0 -0.690771 3.432593 -0.377112 4 1 0 -1.557445 3.714959 -0.945560 5 1 0 -0.792170 3.526022 0.686241 6 6 0 1.684595 3.003323 -0.261597 7 1 0 1.728115 3.147407 0.801783 8 1 0 2.640474 3.031256 -0.752523 9 6 0 0.069271 0.867237 0.383694 10 1 0 0.013598 0.785674 1.455106 11 6 0 -1.050556 1.253349 -0.298797 12 1 0 -2.007475 1.269476 0.189074 13 1 0 -1.084621 1.182004 -1.368125 14 6 0 1.338708 0.903476 -0.203570 15 1 0 1.425344 0.737732 -1.261150 16 1 0 2.190142 0.579937 0.367300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075947 0.000000 3 C 1.367071 2.104194 0.000000 4 H 2.124272 2.433559 1.074239 0.000000 5 H 2.121143 3.055138 1.072255 1.812213 0.000000 6 C 1.399185 2.126231 2.416605 3.388961 2.702958 7 H 2.135748 3.061589 2.705944 3.764336 2.551184 8 H 2.140317 2.441838 3.376270 4.257609 3.754715 9 C 2.933631 3.620320 2.781643 3.538734 2.811184 10 H 3.620065 4.463253 3.295351 4.100254 2.958027 11 C 2.781765 3.295753 2.210132 2.595142 2.490403 12 H 3.538623 4.100447 2.594871 2.733186 2.610774 13 H 2.811399 2.958600 2.490457 2.611126 3.130554 14 C 2.754947 3.264946 3.247359 4.103985 3.494304 15 H 2.851113 2.991493 3.538607 4.226169 4.060082 16 H 3.547788 4.101196 4.122069 5.059285 4.204203 6 7 8 9 10 6 C 0.000000 7 H 1.073980 0.000000 8 H 1.074938 1.806034 0.000000 9 C 2.754730 2.850568 3.547542 0.000000 10 H 3.264548 2.990683 4.100823 1.075953 0.000000 11 C 3.247283 3.538325 4.121956 1.367073 2.104119 12 H 4.103744 4.225715 5.059042 2.124276 2.433441 13 H 3.494305 4.059901 4.204168 2.121183 3.055126 14 C 2.128936 2.489498 2.554093 1.399165 2.126265 15 H 2.489824 3.186518 2.644900 2.135700 3.061596 16 H 2.554190 2.644645 2.732355 2.140304 2.441925 11 12 13 14 15 11 C 0.000000 12 H 1.074231 0.000000 13 H 1.072247 1.812230 0.000000 14 C 2.416622 3.388963 2.703016 0.000000 15 H 2.705931 3.764325 2.551225 1.073988 0.000000 16 H 3.376283 4.257606 3.754765 1.074946 1.806007 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 -1.435834 -0.007758 -0.300164 2 1 0 -1.806734 -0.002553 -1.310148 3 6 0 -1.075527 -1.203953 0.254974 4 1 0 -1.349753 -2.128691 -0.217942 5 1 0 -0.865687 -1.272688 1.304246 6 6 0 -1.033342 1.212283 0.254108 7 1 0 -0.895770 1.278285 1.317193 8 1 0 -1.349311 2.128911 -0.210058 9 6 0 1.435705 -0.008461 0.300215 10 1 0 1.806255 -0.003588 1.310336 11 6 0 1.074954 -1.204471 -0.255038 12 1 0 1.348442 -2.129351 0.218010 13 1 0 0.865146 -1.273120 -1.304314 14 6 0 1.034041 1.211805 -0.254116 15 1 0 0.896873 1.277874 -1.317258 16 1 0 1.350553 2.128248 0.210061 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5645388 3.7226082 2.3525745 ********************************************************************** 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 -- -11.17304 -11.17243 -11.16715 -11.16644 -11.15257 Alpha occ. eigenvalues -- -11.15256 -1.09104 -1.03832 -0.94235 -0.87811 Alpha occ. eigenvalues -- -0.75898 -0.74718 -0.65326 -0.63591 -0.60363 Alpha occ. eigenvalues -- -0.57775 -0.52944 -0.51219 -0.50337 -0.49744 Alpha occ. eigenvalues -- -0.47971 -0.30757 -0.30008 Alpha virt. eigenvalues -- 0.16560 0.16657 0.28160 0.28806 0.31254 Alpha virt. eigenvalues -- 0.32279 0.32755 0.33008 0.37717 0.38137 Alpha virt. eigenvalues -- 0.38693 0.38763 0.41716 0.53719 0.53943 Alpha virt. eigenvalues -- 0.58123 0.58464 0.87629 0.87792 0.89006 Alpha virt. eigenvalues -- 0.93336 0.98068 0.99431 1.06427 1.07074 Alpha virt. eigenvalues -- 1.07152 1.08421 1.12334 1.13070 1.18687 Alpha virt. eigenvalues -- 1.24662 1.29737 1.30236 1.31795 1.33800 Alpha virt. eigenvalues -- 1.34696 1.38164 1.40404 1.41237 1.43394 Alpha virt. eigenvalues -- 1.46153 1.50547 1.60893 1.65088 1.65370 Alpha virt. eigenvalues -- 1.76050 1.87877 1.97636 2.24516 2.26581 Alpha virt. eigenvalues -- 2.67801 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.278032 0.406131 0.466681 -0.046702 -0.051778 0.413676 2 H 0.406131 0.464757 -0.041790 -0.002184 0.002227 -0.040362 3 C 0.466681 -0.041790 5.314332 0.390551 0.399157 -0.106740 4 H -0.046702 -0.002184 0.390551 0.469140 -0.023538 0.003047 5 H -0.051778 0.002227 0.399157 -0.023538 0.467042 0.000361 6 C 0.413676 -0.040362 -0.106740 0.003047 0.000361 5.312121 7 H -0.051048 0.002180 0.000746 -0.000021 0.001811 0.394893 8 H -0.045068 -0.002171 0.003172 -0.000058 -0.000018 0.388091 9 C -0.039740 0.000023 -0.036397 0.000535 -0.004502 -0.041945 10 H 0.000024 0.000003 0.000043 -0.000008 0.000299 0.000265 11 C -0.036387 0.000043 0.058779 -0.005215 -0.011955 -0.016792 12 H 0.000535 -0.000008 -0.005220 -0.000107 -0.000325 0.000116 13 H -0.004497 0.000298 -0.011947 -0.000325 0.000573 0.000337 14 C -0.041916 0.000265 -0.016788 0.000116 0.000337 0.134888 15 H -0.003639 0.000267 0.000348 -0.000006 0.000002 -0.014388 16 H 0.000658 -0.000010 0.000144 0.000000 -0.000006 -0.009239 7 8 9 10 11 12 1 C -0.051048 -0.045068 -0.039740 0.000024 -0.036387 0.000535 2 H 0.002180 -0.002171 0.000023 0.000003 0.000043 -0.000008 3 C 0.000746 0.003172 -0.036397 0.000043 0.058779 -0.005220 4 H -0.000021 -0.000058 0.000535 -0.000008 -0.005215 -0.000107 5 H 0.001811 -0.000018 -0.004502 0.000299 -0.011955 -0.000325 6 C 0.394893 0.388091 -0.041945 0.000265 -0.016792 0.000116 7 H 0.474093 -0.023903 -0.003647 0.000268 0.000349 -0.000006 8 H -0.023903 0.474054 0.000659 -0.000010 0.000144 0.000000 9 C -0.003647 0.000659 5.278061 0.406130 0.466694 -0.046706 10 H 0.000268 -0.000010 0.406130 0.464771 -0.041804 -0.002183 11 C 0.000349 0.000144 0.466694 -0.041804 5.314342 0.390553 12 H -0.000006 0.000000 -0.046706 -0.002183 0.390553 0.469129 13 H 0.000002 -0.000006 -0.051769 0.002228 0.399151 -0.023534 14 C -0.014405 -0.009239 0.413663 -0.040356 -0.106736 0.003047 15 H 0.000606 -0.000242 -0.051053 0.002180 0.000743 -0.000020 16 H -0.000242 -0.000019 -0.045071 -0.002171 0.003172 -0.000058 13 14 15 16 1 C -0.004497 -0.041916 -0.003639 0.000658 2 H 0.000298 0.000265 0.000267 -0.000010 3 C -0.011947 -0.016788 0.000348 0.000144 4 H -0.000325 0.000116 -0.000006 0.000000 5 H 0.000573 0.000337 0.000002 -0.000006 6 C 0.000337 0.134888 -0.014388 -0.009239 7 H 0.000002 -0.014405 0.000606 -0.000242 8 H -0.000006 -0.009239 -0.000242 -0.000019 9 C -0.051769 0.413663 -0.051053 -0.045071 10 H 0.002228 -0.040356 0.002180 -0.002171 11 C 0.399151 -0.106736 0.000743 0.003172 12 H -0.023534 0.003047 -0.000020 -0.000058 13 H 0.467015 0.000362 0.001811 -0.000018 14 C 0.000362 5.312122 0.394891 0.388090 15 H 0.001811 0.394891 0.474096 -0.023908 16 H -0.000018 0.388090 -0.023908 0.474070 Mulliken atomic charges: 1 1 C -0.244961 2 H 0.210328 3 C -0.415070 4 H 0.214774 5 H 0.220317 6 C -0.418328 7 H 0.218324 8 H 0.214615 9 C -0.244934 10 H 0.210321 11 C -0.415079 12 H 0.214788 13 H 0.220321 14 C -0.418338 15 H 0.218313 16 H 0.214609 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.034633 3 C 0.020021 6 C 0.014611 9 C -0.034613 11 C 0.020029 14 C 0.014584 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 590.5203 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0179 Z= 0.0001 Tot= 0.0179 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.0232 YY= -35.6495 ZZ= -36.6688 XY= 0.0029 XZ= 1.9411 YZ= -0.0009 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2427 YY= 3.1310 ZZ= 2.1117 XY= 0.0029 XZ= 1.9411 YZ= -0.0009 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0022 YYY= -0.7509 ZZZ= 0.0002 XYY= -0.0004 XXY= 0.6990 XXZ= -0.0030 XZZ= 0.0011 YZZ= -0.0708 YYZ= 0.0002 XYZ= -0.1619 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.3131 YYYY= -308.1780 ZZZZ= -87.0092 XXXY= 0.0212 XXXZ= 13.6061 YYYX= 0.0082 YYYZ= -0.0048 ZZZX= 2.6535 ZZZY= -0.0014 XXYY= -115.6259 XXZZ= -77.8534 YYZZ= -68.8273 XXYZ= -0.0029 YYXZ= 4.1150 ZZXY= 0.0009 N-N= 2.283565934431D+02 E-N=-9.949981634019D+02 KE= 2.311314191559D+02 1|1|UNPC-CHWS-278|FOpt|RHF|3-21G|C6H10|BW08|18-Mar-2011|0||# opt=modre dundant hf/3-21g geom=connectivity||ModRedundant||0,1|C,0.5480363605,3 .4332094618,-0.9552460445|H,0.6137044897,3.5135200493,-2.0261797652|C, -0.6907708537,3.4325930145,-0.3771115786|H,-1.5574453685,3.7149585073, -0.9455598728|H,-0.7921703674,3.5260223673,0.6862411983|C,1.6845954891 ,3.0033234763,-0.2615970859|H,1.7281149065,3.1474072131,0.8017833816|H ,2.6404739197,3.0312560401,-0.7525233803|C,0.069271235,0.8672371916,0. 3836944917|H,0.0135975649,0.7856737435,1.4551062296|C,-1.0505557514,1. 2533486457,-0.2987968511|H,-2.0074748305,1.2694755588,0.1890742859|H,- 1.0846214314,1.1820043508,-1.3681248698|C,1.3387084497,0.9034755319,-0 .2035700639|H,1.4253438404,0.7377316476,-1.261149561|H,2.1901418474,0. 5799374903,0.3672997061||Version=IA32W-G09RevB.01|State=1-A|HF=-231.61 73135|RMSD=3.906e-009|RMSF=4.457e-003|Dipole=-0.0069594,0.0011309,-0.0 002848|Quadrupole=2.1533423,-4.0776228,1.9242805,-1.0547754,0.0426425, 0.1524273|PG=C01 [X(C6H10)]||@ Age does not diminish the extreme disappointment of having a scoop of ice cream fall from the cone. -- Jim Fiebig Job cpu time: 0 days 0 hours 1 minutes 0.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 18 16:18:15 2011.