Entering Link 1 = C:\G09W\l1.exe PID= 3680. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 05-Mar-2013 ****************************************** %chk=H:\Third year computational\Bearpark\Cope rearrangement\chair_opt_frozen_bo nd.chk --------------------------------------------- # opt=modredundant hf/3-21g geom=connectivity --------------------------------------------- 1/18=120,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.53782 -1.93894 1.55459 H 1.36639 -1.26105 1.61544 H 0.46026 -2.69547 2.31288 C -0.40082 -1.84509 0.53568 C -1.49474 -2.68936 0.39944 H -0.27209 -1.06737 -0.19606 H -2.19214 -2.57487 -0.40695 H -1.67382 -3.48338 1.10004 C -0.53385 -0.66924 2.9966 H 0.18857 -0.83067 3.77235 H -0.39698 0.18693 2.36286 C -1.60652 -1.53214 2.81549 C -2.57526 -1.38055 1.83234 H -1.69267 -2.37318 3.48039 H -3.38546 -2.076 1.73402 H -2.54036 -0.55991 1.14045 The following ModRedundant input section has been read: B 1 9 F B 5 13 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0723 estimate D2E/DX2 ! ! R2 R(1,3) 1.074 estimate D2E/DX2 ! ! R3 R(1,4) 1.3885 estimate D2E/DX2 ! ! R4 R(1,9) 2.2 Frozen ! ! R5 R(1,10) 2.5037 estimate D2E/DX2 ! ! R6 R(1,11) 2.459 estimate D2E/DX2 ! ! R7 R(1,12) 2.5206 estimate D2E/DX2 ! ! R8 R(2,9) 2.4225 estimate D2E/DX2 ! ! R9 R(3,9) 2.3582 estimate D2E/DX2 ! ! R10 R(3,12) 2.4244 estimate D2E/DX2 ! ! R11 R(4,5) 1.3885 estimate D2E/DX2 ! ! R12 R(4,6) 1.0756 estimate D2E/DX2 ! ! R13 R(4,9) 2.7306 estimate D2E/DX2 ! ! R14 R(4,11) 2.7327 estimate D2E/DX2 ! ! R15 R(4,12) 2.5979 estimate D2E/DX2 ! ! R16 R(4,13) 2.574 estimate D2E/DX2 ! ! R17 R(4,16) 2.5681 estimate D2E/DX2 ! ! R18 R(5,7) 1.0723 estimate D2E/DX2 ! ! R19 R(5,8) 1.074 estimate D2E/DX2 ! ! R20 R(5,12) 2.6812 estimate D2E/DX2 ! ! R21 R(5,13) 2.2212 Frozen ! ! R22 R(5,15) 2.3942 estimate D2E/DX2 ! ! R23 R(5,16) 2.4854 estimate D2E/DX2 ! ! R24 R(7,13) 2.5666 estimate D2E/DX2 ! ! R25 R(8,12) 2.599 estimate D2E/DX2 ! ! R26 R(8,13) 2.4022 estimate D2E/DX2 ! ! R27 R(9,10) 1.0723 estimate D2E/DX2 ! ! R28 R(9,11) 1.074 estimate D2E/DX2 ! ! R29 R(9,12) 1.3885 estimate D2E/DX2 ! ! R30 R(12,13) 1.3885 estimate D2E/DX2 ! ! R31 R(12,14) 1.0756 estimate D2E/DX2 ! ! R32 R(13,15) 1.0723 estimate D2E/DX2 ! ! R33 R(13,16) 1.074 estimate D2E/DX2 ! ! A1 A(2,1,3) 117.457 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.4177 estimate D2E/DX2 ! ! A3 A(2,1,10) 77.1545 estimate D2E/DX2 ! ! A4 A(2,1,11) 74.2491 estimate D2E/DX2 ! ! A5 A(2,1,12) 121.7997 estimate D2E/DX2 ! ! A6 A(3,1,4) 121.1252 estimate D2E/DX2 ! ! A7 A(3,1,10) 71.1139 estimate D2E/DX2 ! ! A8 A(3,1,11) 110.4549 estimate D2E/DX2 ! ! A9 A(4,1,10) 121.7203 estimate D2E/DX2 ! ! A10 A(10,1,11) 43.3751 estimate D2E/DX2 ! ! A11 A(10,1,12) 50.7132 estimate D2E/DX2 ! ! A12 A(11,1,12) 51.144 estimate D2E/DX2 ! ! A13 A(1,4,5) 124.296 estimate D2E/DX2 ! ! A14 A(1,4,6) 117.852 estimate D2E/DX2 ! ! A15 A(1,4,13) 102.3338 estimate D2E/DX2 ! ! A16 A(1,4,16) 115.1005 estimate D2E/DX2 ! ! A17 A(5,4,6) 117.852 estimate D2E/DX2 ! ! A18 A(5,4,9) 108.1721 estimate D2E/DX2 ! ! A19 A(5,4,11) 121.2545 estimate D2E/DX2 ! ! A20 A(6,4,9) 107.9141 estimate D2E/DX2 ! ! A21 A(6,4,11) 85.2419 estimate D2E/DX2 ! ! A22 A(6,4,12) 124.4347 estimate D2E/DX2 ! ! A23 A(6,4,13) 108.26 estimate D2E/DX2 ! ! A24 A(6,4,16) 84.1496 estimate D2E/DX2 ! ! A25 A(9,4,13) 55.0494 estimate D2E/DX2 ! ! A26 A(9,4,16) 62.0749 estimate D2E/DX2 ! ! A27 A(11,4,12) 47.4929 estimate D2E/DX2 ! ! A28 A(11,4,13) 61.9758 estimate D2E/DX2 ! ! A29 A(11,4,16) 58.1016 estimate D2E/DX2 ! ! A30 A(12,4,16) 49.1866 estimate D2E/DX2 ! ! A31 A(4,5,7) 121.4177 estimate D2E/DX2 ! ! A32 A(4,5,8) 121.1252 estimate D2E/DX2 ! ! A33 A(4,5,15) 114.3111 estimate D2E/DX2 ! ! A34 A(7,5,8) 117.457 estimate D2E/DX2 ! ! A35 A(7,5,12) 127.1905 estimate D2E/DX2 ! ! A36 A(7,5,15) 83.005 estimate D2E/DX2 ! ! A37 A(7,5,16) 81.9002 estimate D2E/DX2 ! ! A38 A(8,5,15) 72.1867 estimate D2E/DX2 ! ! A39 A(8,5,16) 111.6425 estimate D2E/DX2 ! ! A40 A(12,5,15) 49.7751 estimate D2E/DX2 ! ! A41 A(12,5,16) 49.0045 estimate D2E/DX2 ! ! A42 A(15,5,16) 44.1154 estimate D2E/DX2 ! ! A43 A(2,9,3) 45.1016 estimate D2E/DX2 ! ! A44 A(2,9,4) 48.9119 estimate D2E/DX2 ! ! A45 A(2,9,10) 81.2119 estimate D2E/DX2 ! ! A46 A(2,9,11) 76.0165 estimate D2E/DX2 ! ! A47 A(2,9,12) 112.3202 estimate D2E/DX2 ! ! A48 A(3,9,4) 49.3218 estimate D2E/DX2 ! ! A49 A(3,9,10) 78.2517 estimate D2E/DX2 ! ! A50 A(3,9,11) 117.3976 estimate D2E/DX2 ! ! A51 A(4,9,10) 123.6666 estimate D2E/DX2 ! ! A52 A(10,9,11) 117.457 estimate D2E/DX2 ! ! A53 A(10,9,12) 121.4177 estimate D2E/DX2 ! ! A54 A(11,9,12) 121.1252 estimate D2E/DX2 ! ! A55 A(1,12,5) 56.2285 estimate D2E/DX2 ! ! A56 A(1,12,8) 64.576 estimate D2E/DX2 ! ! A57 A(1,12,13) 104.8894 estimate D2E/DX2 ! ! A58 A(1,12,14) 104.5477 estimate D2E/DX2 ! ! A59 A(3,12,4) 50.5517 estimate D2E/DX2 ! ! A60 A(3,12,5) 64.5669 estimate D2E/DX2 ! ! A61 A(3,12,8) 61.6393 estimate D2E/DX2 ! ! A62 A(3,12,13) 120.0245 estimate D2E/DX2 ! ! A63 A(3,12,14) 79.7019 estimate D2E/DX2 ! ! A64 A(4,12,8) 48.8792 estimate D2E/DX2 ! ! A65 A(4,12,14) 119.0433 estimate D2E/DX2 ! ! A66 A(5,12,9) 110.7042 estimate D2E/DX2 ! ! A67 A(5,12,14) 102.8792 estimate D2E/DX2 ! ! A68 A(8,12,9) 124.9364 estimate D2E/DX2 ! ! A69 A(8,12,14) 79.5659 estimate D2E/DX2 ! ! A70 A(9,12,13) 124.296 estimate D2E/DX2 ! ! A71 A(9,12,14) 117.852 estimate D2E/DX2 ! ! A72 A(13,12,14) 117.852 estimate D2E/DX2 ! ! A73 A(4,13,7) 49.4894 estimate D2E/DX2 ! ! A74 A(4,13,8) 51.0567 estimate D2E/DX2 ! ! A75 A(4,13,15) 118.3636 estimate D2E/DX2 ! ! A76 A(7,13,8) 43.1718 estimate D2E/DX2 ! ! A77 A(7,13,12) 117.568 estimate D2E/DX2 ! ! A78 A(7,13,15) 74.3939 estimate D2E/DX2 ! ! A79 A(7,13,16) 77.7977 estimate D2E/DX2 ! ! A80 A(8,13,15) 71.8101 estimate D2E/DX2 ! ! A81 A(8,13,16) 117.4063 estimate D2E/DX2 ! ! A82 A(12,13,15) 121.4177 estimate D2E/DX2 ! ! A83 A(12,13,16) 121.1252 estimate D2E/DX2 ! ! A84 A(15,13,16) 117.457 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0 estimate D2E/DX2 ! ! D3 D(2,1,4,13) -118.5738 estimate D2E/DX2 ! ! D4 D(2,1,4,16) -96.9047 estimate D2E/DX2 ! ! D5 D(3,1,4,5) 0.0 estimate D2E/DX2 ! ! D6 D(3,1,4,6) 180.0 estimate D2E/DX2 ! ! D7 D(3,1,4,13) 61.4262 estimate D2E/DX2 ! ! D8 D(3,1,4,16) 83.0953 estimate D2E/DX2 ! ! D9 D(10,1,4,5) -85.912 estimate D2E/DX2 ! ! D10 D(10,1,4,6) 94.088 estimate D2E/DX2 ! ! D11 D(10,1,4,13) -24.4858 estimate D2E/DX2 ! ! D12 D(10,1,4,16) -2.8167 estimate D2E/DX2 ! ! D13 D(2,1,12,5) 145.8559 estimate D2E/DX2 ! ! D14 D(2,1,12,8) 171.0964 estimate D2E/DX2 ! ! D15 D(2,1,12,13) 117.1551 estimate D2E/DX2 ! ! D16 D(2,1,12,14) -118.204 estimate D2E/DX2 ! ! D17 D(10,1,12,5) 178.1608 estimate D2E/DX2 ! ! D18 D(10,1,12,8) -156.5988 estimate D2E/DX2 ! ! D19 D(10,1,12,13) 149.4599 estimate D2E/DX2 ! ! D20 D(10,1,12,14) -85.8992 estimate D2E/DX2 ! ! D21 D(11,1,12,5) 121.3148 estimate D2E/DX2 ! ! D22 D(11,1,12,8) 146.5553 estimate D2E/DX2 ! ! D23 D(11,1,12,13) 92.614 estimate D2E/DX2 ! ! D24 D(11,1,12,14) -142.7451 estimate D2E/DX2 ! ! D25 D(1,3,9,12) 110.1643 estimate D2E/DX2 ! ! D26 D(1,4,5,7) 180.0 estimate D2E/DX2 ! ! D27 D(1,4,5,8) 0.0 estimate D2E/DX2 ! ! D28 D(1,4,5,15) 83.1453 estimate D2E/DX2 ! ! D29 D(6,4,5,7) 0.0 estimate D2E/DX2 ! ! D30 D(6,4,5,8) 180.0 estimate D2E/DX2 ! ! D31 D(6,4,5,15) -96.8547 estimate D2E/DX2 ! ! D32 D(9,4,5,7) 122.6563 estimate D2E/DX2 ! ! D33 D(9,4,5,8) -57.3437 estimate D2E/DX2 ! ! D34 D(9,4,5,15) 25.8017 estimate D2E/DX2 ! ! D35 D(11,4,5,7) 102.1782 estimate D2E/DX2 ! ! D36 D(11,4,5,8) -77.8218 estimate D2E/DX2 ! ! D37 D(11,4,5,15) 5.3236 estimate D2E/DX2 ! ! D38 D(5,4,9,2) 149.7272 estimate D2E/DX2 ! ! D39 D(5,4,9,3) 88.768 estimate D2E/DX2 ! ! D40 D(5,4,9,10) 115.2518 estimate D2E/DX2 ! ! D41 D(6,4,9,2) -81.7463 estimate D2E/DX2 ! ! D42 D(6,4,9,3) -142.7055 estimate D2E/DX2 ! ! D43 D(6,4,9,10) -116.2216 estimate D2E/DX2 ! ! D44 D(13,4,9,2) 178.1276 estimate D2E/DX2 ! ! D45 D(13,4,9,3) 117.1684 estimate D2E/DX2 ! ! D46 D(13,4,9,10) 143.6523 estimate D2E/DX2 ! ! D47 D(16,4,9,2) -154.7337 estimate D2E/DX2 ! ! D48 D(16,4,9,3) 144.3071 estimate D2E/DX2 ! ! D49 D(16,4,9,10) 170.791 estimate D2E/DX2 ! ! D50 D(9,4,11,1) 56.2742 estimate D2E/DX2 ! ! D51 D(6,4,12,3) -136.657 estimate D2E/DX2 ! ! D52 D(6,4,12,8) 138.9824 estimate D2E/DX2 ! ! D53 D(6,4,12,14) 179.5396 estimate D2E/DX2 ! ! D54 D(11,4,12,3) -96.5483 estimate D2E/DX2 ! ! D55 D(11,4,12,8) 179.0911 estimate D2E/DX2 ! ! D56 D(11,4,12,14) -140.3517 estimate D2E/DX2 ! ! D57 D(16,4,12,3) -177.5993 estimate D2E/DX2 ! ! D58 D(16,4,12,8) 98.04 estimate D2E/DX2 ! ! D59 D(16,4,12,14) 138.5973 estimate D2E/DX2 ! ! D60 D(1,4,13,7) -150.5265 estimate D2E/DX2 ! ! D61 D(1,4,13,8) -93.4049 estimate D2E/DX2 ! ! D62 D(1,4,13,15) -120.2258 estimate D2E/DX2 ! ! D63 D(6,4,13,7) 84.3228 estimate D2E/DX2 ! ! D64 D(6,4,13,8) 141.4445 estimate D2E/DX2 ! ! D65 D(6,4,13,15) 114.6235 estimate D2E/DX2 ! ! D66 D(9,4,13,7) -176.2051 estimate D2E/DX2 ! ! D67 D(9,4,13,8) -119.0835 estimate D2E/DX2 ! ! D68 D(9,4,13,15) -145.9044 estimate D2E/DX2 ! ! D69 D(11,4,13,7) 158.3868 estimate D2E/DX2 ! ! D70 D(11,4,13,8) -144.4915 estimate D2E/DX2 ! ! D71 D(11,4,13,15) -171.3125 estimate D2E/DX2 ! ! D72 D(7,5,12,1) -143.2157 estimate D2E/DX2 ! ! D73 D(7,5,12,3) -170.4201 estimate D2E/DX2 ! ! D74 D(7,5,12,9) -115.472 estimate D2E/DX2 ! ! D75 D(7,5,12,14) 117.7474 estimate D2E/DX2 ! ! D76 D(15,5,12,1) -175.8634 estimate D2E/DX2 ! ! D77 D(15,5,12,3) 156.9323 estimate D2E/DX2 ! ! D78 D(15,5,12,9) -148.1196 estimate D2E/DX2 ! ! D79 D(15,5,12,14) 85.0997 estimate D2E/DX2 ! ! D80 D(16,5,12,1) -116.5739 estimate D2E/DX2 ! ! D81 D(16,5,12,3) -143.7782 estimate D2E/DX2 ! ! D82 D(16,5,12,9) -88.8301 estimate D2E/DX2 ! ! D83 D(16,5,12,14) 144.3893 estimate D2E/DX2 ! ! D84 D(13,5,16,4) 112.1535 estimate D2E/DX2 ! ! D85 D(5,8,12,13) 58.1928 estimate D2E/DX2 ! ! D86 D(2,9,12,5) -24.702 estimate D2E/DX2 ! ! D87 D(2,9,12,8) -3.5677 estimate D2E/DX2 ! ! D88 D(2,9,12,13) -86.7185 estimate D2E/DX2 ! ! D89 D(2,9,12,14) 93.2815 estimate D2E/DX2 ! ! D90 D(10,9,12,5) -117.9835 estimate D2E/DX2 ! ! D91 D(10,9,12,8) -96.8492 estimate D2E/DX2 ! ! D92 D(10,9,12,13) -180.0 estimate D2E/DX2 ! ! D93 D(10,9,12,14) 0.0 estimate D2E/DX2 ! ! D94 D(11,9,12,5) 62.0165 estimate D2E/DX2 ! ! D95 D(11,9,12,8) 83.1508 estimate D2E/DX2 ! ! D96 D(11,9,12,13) 0.0 estimate D2E/DX2 ! ! D97 D(11,9,12,14) 180.0 estimate D2E/DX2 ! ! D98 D(1,12,13,7) 27.855 estimate D2E/DX2 ! ! D99 D(1,12,13,15) 115.7508 estimate D2E/DX2 ! ! D100 D(1,12,13,16) -64.2492 estimate D2E/DX2 ! ! D101 D(3,12,13,7) 6.2241 estimate D2E/DX2 ! ! D102 D(3,12,13,15) 94.1199 estimate D2E/DX2 ! ! D103 D(3,12,13,16) -85.8801 estimate D2E/DX2 ! ! D104 D(9,12,13,7) 92.1042 estimate D2E/DX2 ! ! D105 D(9,12,13,15) 180.0 estimate D2E/DX2 ! ! D106 D(9,12,13,16) 0.0 estimate D2E/DX2 ! ! D107 D(14,12,13,7) -87.8958 estimate D2E/DX2 ! ! D108 D(14,12,13,15) 0.0 estimate D2E/DX2 ! ! D109 D(14,12,13,16) -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 0.537823 -1.938935 1.554588 2 1 0 1.366387 -1.261051 1.615444 3 1 0 0.460259 -2.695472 2.312883 4 6 0 -0.400816 -1.845087 0.535682 5 6 0 -1.494736 -2.689362 0.399440 6 1 0 -0.272087 -1.067373 -0.196057 7 1 0 -2.192144 -2.574871 -0.406948 8 1 0 -1.673822 -3.483381 1.100038 9 6 0 -0.533848 -0.669237 2.996596 10 1 0 0.188571 -0.830668 3.772353 11 1 0 -0.396981 0.186927 2.362855 12 6 0 -1.606516 -1.532143 2.815489 13 6 0 -2.575258 -1.380545 1.832342 14 1 0 -1.692670 -2.373176 3.480389 15 1 0 -3.385457 -2.076002 1.734019 16 1 0 -2.540356 -0.559911 1.140449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072263 0.000000 3 H 1.073953 1.834409 0.000000 4 C 1.388532 2.151741 2.150128 0.000000 5 C 2.455362 3.421222 2.735563 1.388532 0.000000 6 H 2.116680 2.450233 3.079256 1.075570 2.116680 7 H 3.421222 4.298759 3.800956 2.151741 1.072263 8 H 2.735563 3.800956 2.578002 2.150128 1.073953 9 C 2.200000 2.422544 2.358250 2.730644 3.427744 10 H 2.503740 2.494942 2.383560 3.442740 4.202952 11 H 2.458952 2.400985 3.007587 2.732701 3.651452 12 C 2.520623 3.217413 2.424357 2.597916 2.681221 13 C 3.174937 3.949417 3.342801 2.573971 2.221202 14 H 2.978653 3.751356 2.470232 3.258691 3.103449 15 H 3.929772 4.822678 3.938064 3.224502 2.394188 16 H 3.398294 3.997481 3.865089 2.568083 2.485353 6 7 8 9 10 6 H 0.000000 7 H 2.450233 0.000000 8 H 3.079256 1.834409 0.000000 9 C 3.228012 4.238573 3.579928 0.000000 10 H 4.002063 5.116307 4.200793 1.072263 0.000000 11 H 2.852524 4.303713 4.086097 1.073953 1.834409 12 C 3.326577 3.437200 2.598968 1.388532 2.151741 13 C 3.084976 2.566634 2.402244 2.455362 3.421222 14 H 4.152039 3.924480 2.626591 2.116680 2.450233 15 H 3.799420 2.501321 2.304852 3.421222 4.298759 16 H 2.681195 2.564324 3.049458 2.735563 3.800956 11 12 13 14 15 11 H 0.000000 12 C 2.150128 0.000000 13 C 2.735563 1.388532 0.000000 14 H 3.079256 1.075570 2.116680 0.000000 15 H 3.800956 2.151741 1.072263 2.450233 0.000000 16 H 2.578002 2.150128 1.073953 3.079256 1.834409 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 -0.268992 -1.533071 -0.262214 2 1 0 -0.897997 -2.227837 0.258749 3 1 0 -0.525053 -1.299157 -1.278625 4 6 0 0.835185 -0.955989 0.350803 5 6 0 1.688677 -0.051073 -0.266207 6 1 0 1.043006 -1.227766 1.370509 7 1 0 2.529420 0.366792 0.251759 8 1 0 1.530398 0.256864 -1.282818 9 6 0 -1.697948 0.058808 0.251601 10 1 0 -2.499914 -0.397016 -0.295048 11 1 0 -1.609837 -0.182044 1.294482 12 6 0 -0.805650 0.927728 -0.362244 13 6 0 0.252199 1.550277 0.286917 14 1 0 -0.942894 1.131971 -1.409287 15 1 0 0.914333 2.214195 -0.233218 16 1 0 0.437716 1.383922 1.331562 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5695856 3.9525152 2.4814682 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.2542922691 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.571000298 A.U. after 14 cycles Convg = 0.1613D-08 -V/T = 2.0017 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17666 -11.17628 -11.16528 -11.16498 -11.15577 Alpha occ. eigenvalues -- -11.15319 -1.09892 -1.02727 -0.95182 -0.87243 Alpha occ. eigenvalues -- -0.76161 -0.75628 -0.65382 -0.63920 -0.61544 Alpha occ. eigenvalues -- -0.58142 -0.54064 -0.51863 -0.50147 -0.49972 Alpha occ. eigenvalues -- -0.48416 -0.29454 -0.27529 Alpha virt. eigenvalues -- 0.13136 0.19469 0.26772 0.27538 0.28171 Alpha virt. eigenvalues -- 0.29527 0.33192 0.34092 0.36854 0.37458 Alpha virt. eigenvalues -- 0.38430 0.39042 0.42595 0.52800 0.55647 Alpha virt. eigenvalues -- 0.57684 0.60959 0.88830 0.88956 0.91701 Alpha virt. eigenvalues -- 0.94678 0.96436 1.00539 1.04296 1.05138 Alpha virt. eigenvalues -- 1.06044 1.08939 1.12056 1.14976 1.18742 Alpha virt. eigenvalues -- 1.22019 1.29387 1.30732 1.32323 1.34824 Alpha virt. eigenvalues -- 1.35825 1.37268 1.41546 1.42471 1.42925 Alpha virt. eigenvalues -- 1.48629 1.56118 1.60756 1.64158 1.72474 Alpha virt. eigenvalues -- 1.78814 1.83137 2.14510 2.17472 2.26110 Alpha virt. eigenvalues -- 2.74916 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.379785 0.392834 0.402854 0.458409 -0.094160 -0.037945 2 H 0.392834 0.454791 -0.020488 -0.045840 0.002365 -0.001350 3 H 0.402854 -0.020488 0.465479 -0.051188 0.001833 0.001851 4 C 0.458409 -0.045840 -0.051188 5.331572 0.457835 0.405236 5 C -0.094160 0.002365 0.001833 0.457835 5.332222 -0.038882 6 H -0.037945 -0.001350 0.001851 0.405236 -0.038882 0.453664 7 H 0.002347 -0.000044 0.000011 -0.045967 0.390510 -0.001309 8 H 0.001870 0.000006 0.001358 -0.050107 0.398550 0.001825 9 C 0.049166 -0.006366 -0.018312 -0.042345 -0.009884 0.000355 10 H -0.005968 -0.000672 -0.000428 0.000889 0.000029 -0.000004 11 H -0.011065 -0.000786 0.001000 -0.001869 0.000255 0.000453 12 C -0.074069 0.000684 -0.008256 -0.096703 -0.046470 0.000703 13 C -0.022905 0.000184 0.000730 -0.065239 0.045999 0.000476 14 H 0.000120 -0.000001 0.000676 0.000943 0.000296 0.000004 15 H 0.000207 0.000000 -0.000010 0.000468 -0.007880 -0.000009 16 H 0.000651 -0.000003 0.000016 -0.003958 -0.011232 0.000439 7 8 9 10 11 12 1 C 0.002347 0.001870 0.049166 -0.005968 -0.011065 -0.074069 2 H -0.000044 0.000006 -0.006366 -0.000672 -0.000786 0.000684 3 H 0.000011 0.001358 -0.018312 -0.000428 0.001000 -0.008256 4 C -0.045967 -0.050107 -0.042345 0.000889 -0.001869 -0.096703 5 C 0.390510 0.398550 -0.009884 0.000029 0.000255 -0.046470 6 H -0.001309 0.001825 0.000355 -0.000004 0.000453 0.000703 7 H 0.452698 -0.020878 0.000014 0.000000 0.000001 0.000879 8 H -0.020878 0.458072 0.000283 -0.000001 0.000010 -0.003985 9 C 0.000014 0.000283 5.337991 0.391219 0.396704 0.451947 10 H 0.000000 -0.000001 0.391219 0.454460 -0.020406 -0.046995 11 H 0.000001 0.000010 0.396704 -0.020406 0.452163 -0.049674 12 C 0.000879 -0.003985 0.451947 -0.046995 -0.049674 5.356559 13 C -0.003353 -0.014421 -0.093622 0.002360 0.001704 0.466457 14 H -0.000002 0.000732 -0.039730 -0.001242 0.001835 0.404427 15 H -0.000635 -0.000999 0.002378 -0.000045 0.000005 -0.047099 16 H -0.000236 0.000872 0.001535 0.000009 0.001404 -0.051053 13 14 15 16 1 C -0.022905 0.000120 0.000207 0.000651 2 H 0.000184 -0.000001 0.000000 -0.000003 3 H 0.000730 0.000676 -0.000010 0.000016 4 C -0.065239 0.000943 0.000468 -0.003958 5 C 0.045999 0.000296 -0.007880 -0.011232 6 H 0.000476 0.000004 -0.000009 0.000439 7 H -0.003353 -0.000002 -0.000635 -0.000236 8 H -0.014421 0.000732 -0.000999 0.000872 9 C -0.093622 -0.039730 0.002378 0.001535 10 H 0.002360 -0.001242 -0.000045 0.000009 11 H 0.001704 0.001835 0.000005 0.001404 12 C 0.466457 0.404427 -0.047099 -0.051053 13 C 5.360842 -0.037963 0.393682 0.399986 14 H -0.037963 0.454454 -0.001320 0.001861 15 H 0.393682 -0.001320 0.457720 -0.020373 16 H 0.399986 0.001861 -0.020373 0.459538 Mulliken atomic charges: 1 1 C -0.442132 2 H 0.224686 3 H 0.222872 4 C -0.252135 5 C -0.421386 6 H 0.214493 7 H 0.225964 8 H 0.226813 9 C -0.421333 10 H 0.226795 11 H 0.228266 12 C -0.257351 13 C -0.434917 14 H 0.214910 15 H 0.223913 16 H 0.220542 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005426 4 C -0.037642 5 C 0.031392 9 C 0.033728 12 C -0.042441 13 C 0.009538 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 569.7479 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0211 Y= 0.0160 Z= 0.0310 Tot= 0.0408 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.7172 YY= -43.1218 ZZ= -36.4011 XY= 5.6515 XZ= 1.2612 YZ= -2.0013 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6962 YY= -3.7085 ZZ= 3.0123 XY= 5.6515 XZ= 1.2612 YZ= -2.0013 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.4113 YYY= -0.3310 ZZZ= 0.2607 XYY= 0.2395 XXY= -0.2351 XXZ= 0.3470 XZZ= -0.3149 YZZ= 0.3308 YYZ= 0.6420 XYZ= -0.4043 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -358.3782 YYYY= -346.8928 ZZZZ= -91.2062 XXXY= 24.2706 XXXZ= 9.3808 YYYX= 23.6027 YYYZ= -10.9674 ZZZX= 2.5112 ZZZY= -4.1913 XXYY= -119.8173 XXZZ= -74.8154 YYZZ= -69.8157 XXYZ= -2.7594 YYXZ= 1.0076 ZZXY= 2.7207 N-N= 2.312542922691D+02 E-N=-1.000698278870D+03 KE= 2.311773204701D+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 -0.025909108 0.022931839 0.006673100 2 1 0.006452870 -0.007713147 -0.006917111 3 1 0.012550515 -0.008912937 -0.013099644 4 6 0.037607403 -0.041805672 -0.036256705 5 6 0.002145466 0.037659906 0.026915341 6 1 -0.000628233 0.000456240 0.000252265 7 1 0.003565054 -0.003829190 -0.003278736 8 1 0.008547264 -0.008238007 -0.011767609 9 6 0.000512875 -0.034673601 -0.031568639 10 1 -0.004565535 0.004488585 0.004593116 11 1 -0.007461583 0.005890703 0.010117147 12 6 -0.047026759 0.044453022 0.040442128 13 6 0.028339252 -0.022484769 -0.003291093 14 1 0.000592567 -0.000560100 -0.000270007 15 1 -0.006770614 0.007595447 0.008083143 16 1 -0.007951431 0.004741680 0.009373304 ------------------------------------------------------------------- Cartesian Forces: Max 0.047026759 RMS 0.019727861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014021715 RMS 0.003330653 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 DSYEVD returned Info= 38787 IAlg= 4 N= 226 NDim= 226 NE2= 140355 trying DSYEV. Eigenvalues --- 0.02003 0.02023 0.02459 0.02866 0.03543 Eigenvalues --- 0.03780 0.03896 0.04100 0.04189 0.04380 Eigenvalues --- 0.04669 0.04766 0.04821 0.05221 0.05367 Eigenvalues --- 0.05596 0.05758 0.06143 0.06393 0.06610 Eigenvalues --- 0.06791 0.08331 0.08880 0.09382 0.09904 Eigenvalues --- 0.10170 0.25449 0.25590 0.26528 0.26605 Eigenvalues --- 0.27771 0.28813 0.29945 0.30059 0.31641 Eigenvalues --- 0.31714 0.32425 0.32841 0.36535 0.36535 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-2.14588069D-02 EMin= 2.00345347D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.742 Iteration 1 RMS(Cart)= 0.01324019 RMS(Int)= 0.00032788 Iteration 2 RMS(Cart)= 0.00017802 RMS(Int)= 0.00026086 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00026086 Iteration 1 RMS(Cart)= 0.00001127 RMS(Int)= 0.00004635 Iteration 2 RMS(Cart)= 0.00000903 RMS(Int)= 0.00004990 Iteration 3 RMS(Cart)= 0.00000724 RMS(Int)= 0.00005707 Iteration 4 RMS(Cart)= 0.00000580 RMS(Int)= 0.00006472 Iteration 5 RMS(Cart)= 0.00000465 RMS(Int)= 0.00007169 Iteration 6 RMS(Cart)= 0.00000373 RMS(Int)= 0.00007767 Iteration 7 RMS(Cart)= 0.00000299 RMS(Int)= 0.00008266 Iteration 8 RMS(Cart)= 0.00000240 RMS(Int)= 0.00008676 Iteration 9 RMS(Cart)= 0.00000192 RMS(Int)= 0.00009011 Iteration 10 RMS(Cart)= 0.00000154 RMS(Int)= 0.00009283 Iteration 11 RMS(Cart)= 0.00000123 RMS(Int)= 0.00009503 Iteration 12 RMS(Cart)= 0.00000099 RMS(Int)= 0.00009680 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02628 -0.00234 0.00000 -0.00385 -0.00381 2.02248 R2 2.02948 -0.00231 0.00000 -0.00296 -0.00310 2.02638 R3 2.62395 -0.01077 0.00000 -0.02026 -0.02019 2.60376 R4 4.15740 -0.00050 0.00000 0.00000 0.00004 4.15744 R5 4.73138 0.00141 0.00000 0.02020 0.01997 4.75135 R6 4.64675 -0.00004 0.00000 0.01779 0.01737 4.66412 R7 4.76329 0.00409 0.00000 0.08336 0.08288 4.84617 R8 4.57794 0.00481 0.00000 0.04928 0.04914 4.62709 R9 4.45645 0.00020 0.00000 0.02945 0.02925 4.48570 R10 4.58137 0.00754 0.00000 0.12519 0.12475 4.70612 R11 2.62395 -0.01299 0.00000 -0.02268 -0.02216 2.60179 R12 2.03253 0.00008 0.00000 0.00016 0.00016 2.03269 R13 5.16017 -0.00389 0.00000 0.01189 0.01171 5.17188 R14 5.16406 0.00025 0.00000 0.04584 0.04545 5.20951 R15 4.90935 0.01068 0.00000 0.11001 0.10957 5.01892 R16 4.86410 0.00278 0.00000 0.07571 0.07527 4.93937 R17 4.85297 0.00456 0.00000 0.09760 0.09719 4.95016 R18 2.02628 -0.00105 0.00000 -0.00041 -0.00034 2.02594 R19 2.02948 -0.00145 0.00000 -0.00011 0.00010 2.02957 R20 5.06677 -0.00348 0.00000 0.01940 0.01920 5.08597 R21 4.19746 -0.00028 0.00000 0.00000 0.00004 4.19750 R22 4.52436 0.00523 0.00000 0.05241 0.05221 4.57657 R23 4.69664 -0.00168 0.00000 0.00769 0.00758 4.70422 R24 4.85024 0.00153 0.00000 0.01718 0.01693 4.86716 R25 4.91134 0.00155 0.00000 0.05910 0.05877 4.97011 R26 4.53958 0.00052 0.00000 0.02354 0.02307 4.56265 R27 2.02628 -0.00090 0.00000 -0.00005 0.00001 2.02630 R28 2.02948 -0.00130 0.00000 -0.00122 -0.00095 2.02853 R29 2.62395 -0.01253 0.00000 -0.02220 -0.02160 2.60234 R30 2.62395 -0.01402 0.00000 -0.02764 -0.02761 2.59633 R31 2.03253 0.00022 0.00000 0.00043 0.00043 2.03296 R32 2.02628 -0.00275 0.00000 -0.00425 -0.00420 2.02208 R33 2.02948 -0.00126 0.00000 -0.00220 -0.00232 2.02716 A1 2.05001 -0.00165 0.00000 -0.01109 -0.01174 2.03827 A2 2.11914 -0.00131 0.00000 0.00027 -0.00026 2.11888 A3 1.34660 0.00318 0.00000 0.02507 0.02515 1.37175 A4 1.29589 0.00232 0.00000 0.02327 0.02327 1.31917 A5 2.12581 -0.00004 0.00000 0.01259 0.01265 2.13846 A6 2.11403 0.00296 0.00000 0.01082 0.01018 2.12422 A7 1.24117 0.00024 0.00000 0.01175 0.01188 1.25306 A8 1.92780 0.00022 0.00000 0.01258 0.01248 1.94028 A9 2.12442 0.00107 0.00000 0.00908 0.00906 2.13348 A10 0.75704 -0.00128 0.00000 -0.00695 -0.00695 0.75009 A11 0.88511 -0.00372 0.00000 -0.01523 -0.01514 0.86998 A12 0.89263 -0.00221 0.00000 -0.01172 -0.01168 0.88095 A13 2.16937 -0.00310 0.00000 -0.00224 -0.00314 2.16623 A14 2.05691 0.00128 0.00000 0.00102 0.00096 2.05786 A15 1.78606 -0.00481 0.00000 -0.01892 -0.01888 1.76718 A16 2.00888 -0.00444 0.00000 -0.02403 -0.02387 1.98501 A17 2.05691 0.00182 0.00000 0.00122 0.00098 2.05789 A18 1.88796 -0.00612 0.00000 -0.03672 -0.03701 1.85095 A19 2.11629 -0.00555 0.00000 -0.04104 -0.04106 2.07523 A20 1.88346 0.00092 0.00000 0.00295 0.00289 1.88634 A21 1.48775 0.00104 0.00000 0.00547 0.00537 1.49312 A22 2.17179 -0.00108 0.00000 -0.01101 -0.01090 2.16090 A23 1.88949 0.00098 0.00000 0.00063 0.00052 1.89001 A24 1.46869 0.00156 0.00000 0.00868 0.00844 1.47713 A25 0.96079 -0.00579 0.00000 -0.01852 -0.01847 0.94233 A26 1.08341 -0.00509 0.00000 -0.01941 -0.01927 1.06414 A27 0.82891 -0.00248 0.00000 -0.01388 -0.01374 0.81517 A28 1.08168 -0.00479 0.00000 -0.01770 -0.01748 1.06420 A29 1.01406 -0.00429 0.00000 -0.01572 -0.01549 0.99858 A30 0.85847 -0.00375 0.00000 -0.02367 -0.02319 0.83528 A31 2.11914 -0.00200 0.00000 -0.00071 -0.00135 2.11779 A32 2.11403 0.00490 0.00000 0.01683 0.01588 2.12991 A33 1.99510 0.00314 0.00000 0.03276 0.03288 2.02799 A34 2.05001 -0.00290 0.00000 -0.01612 -0.01665 2.03336 A35 2.21989 -0.00152 0.00000 0.00084 0.00069 2.22058 A36 1.44871 0.00173 0.00000 0.01071 0.01057 1.45928 A37 1.42943 0.00055 0.00000 0.00768 0.00763 1.43705 A38 1.25990 0.00012 0.00000 0.00968 0.00951 1.26941 A39 1.94853 0.00034 0.00000 0.01016 0.00973 1.95826 A40 0.86874 -0.00368 0.00000 -0.01240 -0.01240 0.85634 A41 0.85529 -0.00180 0.00000 -0.00692 -0.00702 0.84827 A42 0.76996 -0.00158 0.00000 -0.00830 -0.00839 0.76157 A43 0.78717 -0.00186 0.00000 -0.01158 -0.01164 0.77553 A44 0.85367 -0.00286 0.00000 -0.00957 -0.00961 0.84407 A45 1.41741 0.00155 0.00000 0.01166 0.01157 1.42898 A46 1.32674 0.00006 0.00000 0.00893 0.00868 1.33542 A47 1.96036 0.00367 0.00000 0.03546 0.03560 1.99595 A48 0.86083 -0.00145 0.00000 -0.00540 -0.00554 0.85529 A49 1.36575 0.00079 0.00000 0.00775 0.00784 1.37359 A50 2.04898 -0.00031 0.00000 0.00521 0.00470 2.05368 A51 2.15839 -0.00072 0.00000 0.00475 0.00464 2.16303 A52 2.05001 -0.00300 0.00000 -0.01434 -0.01490 2.03512 A53 2.11914 -0.00134 0.00000 -0.00041 -0.00123 2.11791 A54 2.11403 0.00433 0.00000 0.01475 0.01387 2.12790 A55 0.98137 -0.00572 0.00000 -0.01984 -0.01971 0.96166 A56 1.12706 -0.00508 0.00000 -0.02078 -0.02049 1.10658 A57 1.83067 -0.00436 0.00000 -0.02039 -0.02036 1.81031 A58 1.82470 0.00071 0.00000 0.00043 0.00033 1.82504 A59 0.88229 -0.00382 0.00000 -0.02522 -0.02465 0.85764 A60 1.12690 -0.00550 0.00000 -0.02233 -0.02208 1.10483 A61 1.07581 -0.00485 0.00000 -0.01977 -0.01941 1.05640 A62 2.09482 -0.00470 0.00000 -0.02877 -0.02855 2.06627 A63 1.39106 0.00171 0.00000 0.01000 0.00978 1.40084 A64 0.85310 -0.00280 0.00000 -0.01603 -0.01585 0.83725 A65 2.07770 -0.00074 0.00000 -0.00948 -0.00934 2.06836 A66 1.93215 -0.00650 0.00000 -0.04145 -0.04164 1.89051 A67 1.79558 0.00110 0.00000 0.00477 0.00466 1.80024 A68 2.18055 -0.00623 0.00000 -0.04656 -0.04650 2.13406 A69 1.38869 0.00128 0.00000 0.00745 0.00736 1.39605 A70 2.16937 -0.00250 0.00000 -0.00070 -0.00168 2.16770 A71 2.05691 0.00141 0.00000 0.00071 0.00041 2.05732 A72 2.05691 0.00109 0.00000 0.00000 -0.00016 2.05675 A73 0.86375 -0.00378 0.00000 -0.01376 -0.01366 0.85009 A74 0.89111 -0.00213 0.00000 -0.01130 -0.01129 0.87982 A75 2.06583 0.00009 0.00000 0.01427 0.01432 2.08016 A76 0.75349 -0.00139 0.00000 -0.00733 -0.00734 0.74615 A77 2.05195 0.00171 0.00000 0.01393 0.01401 2.06596 A78 1.29842 0.00337 0.00000 0.02643 0.02644 1.32486 A79 1.35783 -0.00095 0.00000 0.00332 0.00335 1.36118 A80 1.25332 0.00231 0.00000 0.02285 0.02292 1.27624 A81 2.04913 -0.00113 0.00000 0.00143 0.00133 2.05045 A82 2.11914 -0.00097 0.00000 0.00138 0.00081 2.11995 A83 2.11403 0.00313 0.00000 0.00742 0.00694 2.12097 A84 2.05001 -0.00216 0.00000 -0.00880 -0.00921 2.04080 D1 -3.14159 0.00125 0.00000 0.01476 0.01483 -3.12676 D2 0.00000 -0.00407 0.00000 -0.03890 -0.03903 -0.03903 D3 -2.06950 -0.00251 0.00000 -0.02659 -0.02673 -2.09623 D4 -1.69131 -0.00410 0.00000 -0.03615 -0.03603 -1.72734 D5 0.00000 0.00800 0.00000 0.08130 0.08165 0.08165 D6 3.14159 0.00268 0.00000 0.02764 0.02779 -3.11380 D7 1.07209 0.00423 0.00000 0.03995 0.04010 1.11218 D8 1.45029 0.00265 0.00000 0.03039 0.03079 1.48108 D9 -1.49945 0.00538 0.00000 0.05466 0.05483 -1.44461 D10 1.64215 0.00005 0.00000 0.00101 0.00098 1.64312 D11 -0.42736 0.00161 0.00000 0.01331 0.01328 -0.41408 D12 -0.04916 0.00003 0.00000 0.00375 0.00398 -0.04518 D13 2.54567 0.00078 0.00000 0.00188 0.00181 2.54747 D14 2.98620 0.00171 0.00000 0.00416 0.00409 2.99028 D15 2.04474 0.00114 0.00000 0.01359 0.01354 2.05828 D16 -2.06305 0.00057 0.00000 0.00362 0.00357 -2.05948 D17 3.10949 0.00059 0.00000 0.00244 0.00251 3.11201 D18 -2.73316 0.00152 0.00000 0.00472 0.00480 -2.72837 D19 2.60857 0.00095 0.00000 0.01414 0.01424 2.62281 D20 -1.49922 0.00038 0.00000 0.00417 0.00428 -1.49495 D21 2.11734 -0.00026 0.00000 0.00009 0.00013 2.11747 D22 2.55787 0.00067 0.00000 0.00237 0.00241 2.56028 D23 1.61642 0.00010 0.00000 0.01180 0.01186 1.62828 D24 -2.49137 -0.00047 0.00000 0.00183 0.00189 -2.48948 D25 1.92273 0.00164 0.00000 0.00753 0.00741 1.93014 D26 3.14159 -0.00109 0.00000 -0.00729 -0.00735 3.13425 D27 0.00000 -0.00812 0.00000 -0.07910 -0.07984 -0.07984 D28 1.45116 -0.00436 0.00000 -0.04262 -0.04272 1.40844 D29 0.00000 0.00424 0.00000 0.04637 0.04651 0.04651 D30 -3.14159 -0.00279 0.00000 -0.02544 -0.02598 3.11561 D31 -1.69043 0.00097 0.00000 0.01103 0.01114 -1.67929 D32 2.14076 0.00167 0.00000 0.02045 0.02085 2.16161 D33 -1.00084 -0.00536 0.00000 -0.05135 -0.05164 -1.05247 D34 0.45032 -0.00160 0.00000 -0.01488 -0.01451 0.43581 D35 1.78335 0.00326 0.00000 0.02708 0.02727 1.81062 D36 -1.35825 -0.00377 0.00000 -0.04473 -0.04522 -1.40346 D37 0.09291 -0.00001 0.00000 -0.00826 -0.00809 0.08482 D38 2.61323 0.00075 0.00000 0.01872 0.01843 2.63166 D39 1.54929 0.00121 0.00000 0.02754 0.02730 1.57659 D40 2.01152 0.00163 0.00000 0.02162 0.02148 2.03300 D41 -1.42674 -0.00048 0.00000 -0.00253 -0.00262 -1.42936 D42 -2.49068 -0.00002 0.00000 0.00630 0.00625 -2.48443 D43 -2.02845 0.00040 0.00000 0.00038 0.00043 -2.02802 D44 3.10891 0.00009 0.00000 0.00239 0.00243 3.11134 D45 2.04497 0.00055 0.00000 0.01122 0.01130 2.05627 D46 2.50721 0.00097 0.00000 0.00530 0.00547 2.51268 D47 -2.70061 0.00074 0.00000 -0.00164 -0.00146 -2.70207 D48 2.51863 0.00120 0.00000 0.00719 0.00741 2.52605 D49 2.98086 0.00161 0.00000 0.00127 0.00159 2.98245 D50 0.98217 0.00111 0.00000 0.00381 0.00430 0.98647 D51 -2.38511 -0.00155 0.00000 -0.00510 -0.00479 -2.38991 D52 2.42570 0.00072 0.00000 -0.00699 -0.00694 2.41876 D53 3.13356 -0.00013 0.00000 -0.00104 -0.00102 3.13254 D54 -1.68509 -0.00181 0.00000 0.00357 0.00377 -1.68132 D55 3.12573 0.00046 0.00000 0.00167 0.00162 3.12735 D56 -2.44960 -0.00039 0.00000 0.00762 0.00754 -2.44205 D57 -3.09969 0.00003 0.00000 -0.00109 -0.00104 -3.10073 D58 1.71112 0.00229 0.00000 -0.00299 -0.00319 1.70793 D59 2.41898 0.00145 0.00000 0.00296 0.00273 2.42171 D60 -2.62718 -0.00085 0.00000 -0.01333 -0.01336 -2.64054 D61 -1.63022 -0.00015 0.00000 -0.01219 -0.01219 -1.64242 D62 -2.09834 -0.00104 0.00000 -0.01012 -0.01005 -2.10839 D63 1.47171 -0.00015 0.00000 -0.00428 -0.00437 1.46734 D64 2.46867 0.00055 0.00000 -0.00315 -0.00321 2.46547 D65 2.00056 -0.00033 0.00000 -0.00107 -0.00106 1.99950 D66 -3.07536 -0.00091 0.00000 -0.00507 -0.00511 -3.08047 D67 -2.07840 -0.00021 0.00000 -0.00394 -0.00395 -2.08235 D68 -2.54651 -0.00109 0.00000 -0.00186 -0.00180 -2.54832 D69 2.76437 -0.00186 0.00000 -0.00669 -0.00677 2.75760 D70 -2.52185 -0.00116 0.00000 -0.00556 -0.00560 -2.52746 D71 -2.98997 -0.00205 0.00000 -0.00348 -0.00346 -2.99343 D72 -2.49959 -0.00148 0.00000 -0.01040 -0.01055 -2.51014 D73 -2.97439 -0.00172 0.00000 -0.00521 -0.00549 -2.97988 D74 -2.01537 -0.00220 0.00000 -0.02501 -0.02481 -2.04018 D75 2.05508 -0.00092 0.00000 -0.00538 -0.00540 2.04968 D76 -3.06940 -0.00086 0.00000 -0.00667 -0.00676 -3.07615 D77 2.73898 -0.00110 0.00000 -0.00149 -0.00169 2.73730 D78 -2.58518 -0.00157 0.00000 -0.02128 -0.02102 -2.60619 D79 1.48527 -0.00030 0.00000 -0.00165 -0.00160 1.48367 D80 -2.03460 -0.00036 0.00000 -0.00879 -0.00895 -2.04355 D81 -2.50940 -0.00060 0.00000 -0.00361 -0.00388 -2.51328 D82 -1.55038 -0.00108 0.00000 -0.02340 -0.02321 -1.57358 D83 2.52007 0.00020 0.00000 -0.00377 -0.00379 2.51627 D84 1.95745 0.00127 0.00000 0.00684 0.00670 1.96415 D85 1.01566 0.00076 0.00000 0.00045 0.00103 1.01669 D86 -0.43113 0.00149 0.00000 0.01153 0.01113 -0.42000 D87 -0.06227 -0.00022 0.00000 0.00322 0.00314 -0.05913 D88 -1.51352 0.00447 0.00000 0.04362 0.04384 -1.46968 D89 1.62807 -0.00123 0.00000 -0.01474 -0.01482 1.61325 D90 -2.05920 -0.00218 0.00000 -0.02543 -0.02587 -2.08507 D91 -1.69034 -0.00390 0.00000 -0.03374 -0.03385 -1.72419 D92 3.14159 0.00079 0.00000 0.00666 0.00685 -3.13475 D93 0.00000 -0.00491 0.00000 -0.05170 -0.05182 -0.05182 D94 1.08239 0.00534 0.00000 0.04865 0.04884 1.13123 D95 1.45126 0.00363 0.00000 0.04034 0.04085 1.49211 D96 0.00000 0.00831 0.00000 0.08075 0.08155 0.08155 D97 3.14159 0.00261 0.00000 0.02238 0.02289 -3.11870 D98 0.48616 -0.00221 0.00000 -0.01552 -0.01550 0.47066 D99 2.02023 0.00261 0.00000 0.02709 0.02729 2.04753 D100 -1.12136 -0.00375 0.00000 -0.03253 -0.03260 -1.15396 D101 0.10863 -0.00039 0.00000 -0.00503 -0.00530 0.10333 D102 1.64270 0.00443 0.00000 0.03758 0.03750 1.68020 D103 -1.49889 -0.00193 0.00000 -0.02204 -0.02240 -1.52129 D104 1.60752 -0.00629 0.00000 -0.05984 -0.06012 1.54740 D105 3.14159 -0.00147 0.00000 -0.01723 -0.01732 3.12427 D106 0.00000 -0.00783 0.00000 -0.07685 -0.07722 -0.07722 D107 -1.53407 -0.00059 0.00000 -0.00148 -0.00148 -1.53555 D108 0.00000 0.00423 0.00000 0.04113 0.04132 0.04132 D109 -3.14159 -0.00213 0.00000 -0.01848 -0.01858 3.12302 Item Value Threshold Converged? Maximum Force 0.014084 0.000450 NO RMS Force 0.003344 0.000300 NO Maximum Displacement 0.051545 0.001800 NO RMS Displacement 0.013287 0.001200 NO Predicted change in Energy=-1.177392D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.541923 -1.937377 1.542827 2 1 0 1.378894 -1.272283 1.593454 3 1 0 0.487535 -2.703482 2.291147 4 6 0 -0.376968 -1.858374 0.519174 5 6 0 -1.481412 -2.672937 0.408315 6 1 0 -0.249319 -1.080816 -0.213043 7 1 0 -2.172302 -2.568025 -0.404720 8 1 0 -1.661589 -3.484156 1.088714 9 6 0 -0.547787 -0.683263 2.984985 10 1 0 0.166167 -0.834071 3.770664 11 1 0 -0.408836 0.185046 2.369335 12 6 0 -1.633551 -1.516750 2.833929 13 6 0 -2.578426 -1.382686 1.845550 14 1 0 -1.719360 -2.356818 3.500460 15 1 0 -3.397435 -2.065911 1.759448 16 1 0 -2.559187 -0.558386 1.159325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070249 0.000000 3 H 1.072315 1.824727 0.000000 4 C 1.377849 2.140242 2.145102 0.000000 5 C 2.433527 3.398196 2.724471 1.376807 0.000000 6 H 2.107804 2.439502 3.073592 1.075655 2.106891 7 H 3.399658 4.275821 3.789563 2.140189 1.072083 8 H 2.730240 3.793637 2.583415 2.148905 1.074003 9 C 2.200020 2.448550 2.373728 2.736839 3.386693 10 H 2.514306 2.530411 2.405607 3.452012 4.171491 11 H 2.468145 2.433469 3.025424 2.756751 3.628235 12 C 2.564481 3.267012 2.490372 2.655899 2.691379 13 C 3.183693 3.966878 3.367964 2.613803 2.221223 14 H 3.020209 3.796322 2.540275 3.307345 3.117357 15 H 3.947403 4.844659 3.972681 3.271784 2.421815 16 H 3.415490 4.025742 3.894223 2.619512 2.489366 6 7 8 9 10 6 H 0.000000 7 H 2.438523 0.000000 8 H 3.076544 1.824957 0.000000 9 C 3.236435 4.204935 3.561095 0.000000 10 H 4.012909 5.090076 4.190048 1.072271 0.000000 11 H 2.880369 4.287726 4.083188 1.073449 1.825638 12 C 3.374934 3.447358 2.630066 1.377100 2.140680 13 C 3.123087 2.575593 2.414450 2.431255 3.397034 14 H 4.192769 3.937029 2.662846 2.106913 2.438643 15 H 3.843406 2.537064 2.339757 3.396197 4.273369 16 H 2.737119 2.575765 3.061176 2.719257 3.784528 11 12 13 14 15 11 H 0.000000 12 C 2.147531 0.000000 13 C 2.727500 1.373920 0.000000 14 H 3.075385 1.075797 2.103725 0.000000 15 H 3.790844 2.137142 1.070040 2.435506 0.000000 16 H 2.576980 2.139992 1.072728 3.069297 1.826319 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 -0.037400 -1.561668 -0.260100 2 1 0 -0.544454 -2.351857 0.253643 3 1 0 -0.319627 -1.389263 -1.280141 4 6 0 0.981850 -0.853933 0.338823 5 6 0 1.659796 0.182341 -0.262943 6 1 0 1.231308 -1.094755 1.357061 7 1 0 2.442570 0.707602 0.247671 8 1 0 1.480536 0.463690 -1.283821 9 6 0 -1.668371 -0.176494 0.251089 10 1 0 -2.410379 -0.731081 -0.288932 11 1 0 -1.564120 -0.403180 1.295139 12 6 0 -0.950258 0.833152 -0.350019 13 6 0 0.017647 1.574886 0.282948 14 1 0 -1.121492 1.018356 -1.395829 15 1 0 0.560541 2.340080 -0.231570 16 1 0 0.225530 1.450709 1.327989 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5653014 3.9442643 2.4684391 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.3661224351 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.584944817 A.U. after 14 cycles Convg = 0.6967D-08 -V/T = 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.017620823 0.021540601 0.014950319 2 1 0.006953283 -0.005647603 -0.006135901 3 1 0.009770731 -0.008738470 -0.011196107 4 6 0.030386656 -0.030113536 -0.032485573 5 6 -0.007433433 0.026715494 0.021809641 6 1 -0.000409574 0.000269661 0.000032922 7 1 0.002701964 -0.002786646 -0.003131530 8 1 0.008809168 -0.006429404 -0.009707757 9 6 0.010950568 -0.024984751 -0.025924351 10 1 -0.003809622 0.003618667 0.004199884 11 1 -0.007578860 0.004887712 0.008008263 12 6 -0.037097458 0.030818532 0.037332917 13 6 0.017746592 -0.019490235 -0.012880981 14 1 0.000382462 -0.000169401 0.000254232 15 1 -0.007364732 0.005578103 0.006950495 16 1 -0.006386921 0.004931276 0.007923527 ------------------------------------------------------------------- Cartesian Forces: Max 0.037332917 RMS 0.015962651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008490528 RMS 0.002159778 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= -1.39D-02 DEPred=-1.18D-02 R= 1.18D+00 SS= 1.41D+00 RLast= 4.02D-01 DXNew= 5.0454D-01 1.2074D+00 Trust test= 1.18D+00 RLast= 4.02D-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)= 0.02566340 RMS(Int)= 0.00287998 Iteration 2 RMS(Cart)= 0.00160203 RMS(Int)= 0.00151617 Iteration 3 RMS(Cart)= 0.00000316 RMS(Int)= 0.00151616 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00151616 Iteration 1 RMS(Cart)= 0.00006814 RMS(Int)= 0.00027344 Iteration 2 RMS(Cart)= 0.00005463 RMS(Int)= 0.00029437 Iteration 3 RMS(Cart)= 0.00004380 RMS(Int)= 0.00033668 Iteration 4 RMS(Cart)= 0.00003511 RMS(Int)= 0.00038183 Iteration 5 RMS(Cart)= 0.00002815 RMS(Int)= 0.00042295 Iteration 6 RMS(Cart)= 0.00002257 RMS(Int)= 0.00045824 Iteration 7 RMS(Cart)= 0.00001809 RMS(Int)= 0.00048768 Iteration 8 RMS(Cart)= 0.00001450 RMS(Int)= 0.00051191 Iteration 9 RMS(Cart)= 0.00001163 RMS(Int)= 0.00053166 Iteration 10 RMS(Cart)= 0.00000932 RMS(Int)= 0.00054770 Iteration 11 RMS(Cart)= 0.00000747 RMS(Int)= 0.00056066 Iteration 12 RMS(Cart)= 0.00000599 RMS(Int)= 0.00057113 Iteration 13 RMS(Cart)= 0.00000480 RMS(Int)= 0.00057956 Iteration 14 RMS(Cart)= 0.00000385 RMS(Int)= 0.00058634 Iteration 15 RMS(Cart)= 0.00000309 RMS(Int)= 0.00059179 Iteration 16 RMS(Cart)= 0.00000247 RMS(Int)= 0.00059618 Iteration 17 RMS(Cart)= 0.00000198 RMS(Int)= 0.00059969 Iteration 18 RMS(Cart)= 0.00000159 RMS(Int)= 0.00060252 Iteration 19 RMS(Cart)= 0.00000127 RMS(Int)= 0.00060479 Iteration 20 RMS(Cart)= 0.00000102 RMS(Int)= 0.00060660 Iteration 21 RMS(Cart)= 0.00000082 RMS(Int)= 0.00060806 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02248 -0.00006 -0.00761 0.00000 -0.00724 2.01524 R2 2.02638 -0.00147 -0.00619 0.00000 -0.00666 2.01972 R3 2.60376 -0.00323 -0.04038 0.00000 -0.03970 2.56406 R4 4.15744 -0.00173 0.00008 0.00000 -0.00001 4.15743 R5 4.75135 0.00023 0.03994 0.00000 0.03852 4.78987 R6 4.66412 -0.00048 0.03474 0.00000 0.03215 4.69627 R7 4.84617 0.00430 0.16576 0.00000 0.16279 5.00895 R8 4.62709 0.00320 0.09829 0.00000 0.09717 4.72426 R9 4.48570 0.00042 0.05850 0.00000 0.05734 4.54304 R10 4.70612 0.00643 0.24950 0.00000 0.24675 4.95287 R11 2.60179 -0.00509 -0.04431 0.00000 -0.04080 2.56099 R12 2.03269 0.00012 0.00032 0.00000 0.00032 2.03301 R13 5.17188 -0.00118 0.02341 0.00000 0.02245 5.19432 R14 5.20951 0.00076 0.09090 0.00000 0.08852 5.29802 R15 5.01892 0.00849 0.21915 0.00000 0.21655 5.23547 R16 4.93937 0.00349 0.15055 0.00000 0.14782 5.08719 R17 4.95016 0.00430 0.19437 0.00000 0.19184 5.14200 R18 2.02594 0.00016 -0.00068 0.00000 -0.00022 2.02572 R19 2.02957 -0.00161 0.00019 0.00000 0.00144 2.03102 R20 5.08597 -0.00069 0.03839 0.00000 0.03728 5.12325 R21 4.19750 -0.00129 0.00008 0.00000 -0.00001 4.19750 R22 4.57657 0.00386 0.10441 0.00000 0.10286 4.67943 R23 4.70422 -0.00106 0.01517 0.00000 0.01454 4.71876 R24 4.86716 0.00024 0.03386 0.00000 0.03227 4.89943 R25 4.97011 0.00173 0.11753 0.00000 0.11540 5.08551 R26 4.56265 0.00022 0.04613 0.00000 0.04321 4.60586 R27 2.02630 0.00002 0.00003 0.00000 0.00043 2.02673 R28 2.02853 -0.00109 -0.00190 0.00000 -0.00030 2.02822 R29 2.60234 -0.00419 -0.04321 0.00000 -0.03920 2.56314 R30 2.59633 -0.00456 -0.05523 0.00000 -0.05480 2.54153 R31 2.03296 0.00026 0.00086 0.00000 0.00086 2.03382 R32 2.02208 -0.00040 -0.00840 0.00000 -0.00795 2.01414 R33 2.02716 -0.00081 -0.00463 0.00000 -0.00514 2.02202 A1 2.03827 -0.00014 -0.02348 0.00000 -0.02724 2.01103 A2 2.11888 -0.00077 -0.00052 0.00000 -0.00371 2.11517 A3 1.37175 0.00236 0.05030 0.00000 0.05071 1.42246 A4 1.31917 0.00242 0.04655 0.00000 0.04666 1.36583 A5 2.13846 0.00114 0.02530 0.00000 0.02577 2.16423 A6 2.12422 0.00059 0.02037 0.00000 0.01651 2.14072 A7 1.25306 0.00122 0.02377 0.00000 0.02465 1.27771 A8 1.94028 0.00107 0.02496 0.00000 0.02450 1.96478 A9 2.13348 0.00105 0.01813 0.00000 0.01814 2.15163 A10 0.75009 -0.00038 -0.01391 0.00000 -0.01386 0.73623 A11 0.86998 -0.00156 -0.03027 0.00000 -0.02966 0.84031 A12 0.88095 -0.00118 -0.02336 0.00000 -0.02309 0.85786 A13 2.16623 -0.00183 -0.00628 0.00000 -0.01179 2.15445 A14 2.05786 0.00066 0.00191 0.00000 0.00146 2.05932 A15 1.76718 -0.00256 -0.03776 0.00000 -0.03761 1.72957 A16 1.98501 -0.00279 -0.04775 0.00000 -0.04692 1.93809 A17 2.05789 0.00098 0.00196 0.00000 0.00051 2.05840 A18 1.85095 -0.00377 -0.07402 0.00000 -0.07570 1.77525 A19 2.07523 -0.00393 -0.08213 0.00000 -0.08241 1.99282 A20 1.88634 0.00064 0.00577 0.00000 0.00535 1.89170 A21 1.49312 0.00085 0.01074 0.00000 0.01017 1.50330 A22 2.16090 -0.00035 -0.02179 0.00000 -0.02115 2.13975 A23 1.89001 0.00057 0.00104 0.00000 0.00046 1.89048 A24 1.47713 0.00106 0.01689 0.00000 0.01553 1.49266 A25 0.94233 -0.00234 -0.03693 0.00000 -0.03652 0.90581 A26 1.06414 -0.00237 -0.03854 0.00000 -0.03767 1.02647 A27 0.81517 -0.00141 -0.02748 0.00000 -0.02669 0.78848 A28 1.06420 -0.00229 -0.03496 0.00000 -0.03372 1.03047 A29 0.99858 -0.00226 -0.03097 0.00000 -0.02968 0.96890 A30 0.83528 -0.00201 -0.04637 0.00000 -0.04362 0.79166 A31 2.11779 -0.00124 -0.00270 0.00000 -0.00662 2.11117 A32 2.12991 0.00163 0.03176 0.00000 0.02559 2.15551 A33 2.02799 0.00285 0.06577 0.00000 0.06658 2.09457 A34 2.03336 -0.00075 -0.03331 0.00000 -0.03607 1.99728 A35 2.22058 -0.00023 0.00138 0.00000 0.00062 2.22120 A36 1.45928 0.00087 0.02115 0.00000 0.02039 1.47967 A37 1.43705 0.00065 0.01525 0.00000 0.01499 1.45204 A38 1.26941 0.00103 0.01903 0.00000 0.01820 1.28761 A39 1.95826 0.00093 0.01946 0.00000 0.01698 1.97524 A40 0.85634 -0.00137 -0.02481 0.00000 -0.02472 0.83162 A41 0.84827 -0.00072 -0.01403 0.00000 -0.01453 0.83375 A42 0.76157 -0.00056 -0.01677 0.00000 -0.01718 0.74439 A43 0.77553 -0.00069 -0.02327 0.00000 -0.02351 0.75203 A44 0.84407 -0.00094 -0.01921 0.00000 -0.01933 0.82474 A45 1.42898 0.00100 0.02313 0.00000 0.02271 1.45169 A46 1.33542 0.00085 0.01737 0.00000 0.01608 1.35151 A47 1.99595 0.00321 0.07119 0.00000 0.07209 2.06804 A48 0.85529 -0.00069 -0.01107 0.00000 -0.01178 0.84351 A49 1.37359 0.00108 0.01568 0.00000 0.01623 1.38981 A50 2.05368 0.00045 0.00940 0.00000 0.00654 2.06021 A51 2.16303 0.00037 0.00929 0.00000 0.00882 2.17185 A52 2.03512 -0.00079 -0.02979 0.00000 -0.03270 2.00242 A53 2.11791 -0.00091 -0.00247 0.00000 -0.00747 2.11044 A54 2.12790 0.00131 0.02773 0.00000 0.02197 2.14987 A55 0.96166 -0.00251 -0.03942 0.00000 -0.03857 0.92309 A56 1.10658 -0.00272 -0.04098 0.00000 -0.03926 1.06732 A57 1.81031 -0.00255 -0.04072 0.00000 -0.04066 1.76965 A58 1.82504 0.00061 0.00067 0.00000 0.00016 1.82520 A59 0.85764 -0.00223 -0.04930 0.00000 -0.04606 0.81158 A60 1.10483 -0.00288 -0.04415 0.00000 -0.04262 1.06220 A61 1.05640 -0.00289 -0.03882 0.00000 -0.03676 1.01964 A62 2.06627 -0.00325 -0.05710 0.00000 -0.05600 2.01027 A63 1.40084 0.00133 0.01956 0.00000 0.01827 1.41911 A64 0.83725 -0.00184 -0.03170 0.00000 -0.03066 0.80660 A65 2.06836 -0.00005 -0.01869 0.00000 -0.01793 2.05043 A66 1.89051 -0.00435 -0.08328 0.00000 -0.08437 1.80614 A67 1.80024 0.00095 0.00933 0.00000 0.00870 1.80894 A68 2.13406 -0.00475 -0.09299 0.00000 -0.09275 2.04131 A69 1.39605 0.00127 0.01472 0.00000 0.01415 1.41020 A70 2.16770 -0.00158 -0.00336 0.00000 -0.00945 2.15824 A71 2.05732 0.00073 0.00082 0.00000 -0.00097 2.05635 A72 2.05675 0.00063 -0.00031 0.00000 -0.00125 2.05550 A73 0.85009 -0.00166 -0.02733 0.00000 -0.02669 0.82339 A74 0.87982 -0.00140 -0.02257 0.00000 -0.02246 0.85736 A75 2.08016 0.00117 0.02864 0.00000 0.02899 2.10915 A76 0.74615 -0.00050 -0.01468 0.00000 -0.01464 0.73151 A77 2.06596 0.00139 0.02802 0.00000 0.02861 2.09456 A78 1.32486 0.00255 0.05288 0.00000 0.05292 1.37778 A79 1.36118 0.00014 0.00670 0.00000 0.00697 1.36815 A80 1.27624 0.00259 0.04584 0.00000 0.04625 1.32249 A81 2.05045 -0.00019 0.00265 0.00000 0.00220 2.05265 A82 2.11995 -0.00061 0.00162 0.00000 -0.00190 2.11804 A83 2.12097 0.00082 0.01388 0.00000 0.01098 2.13195 A84 2.04080 -0.00047 -0.01842 0.00000 -0.02081 2.01999 D1 -3.12676 0.00067 0.02966 0.00000 0.02984 -3.09693 D2 -0.03903 -0.00349 -0.07806 0.00000 -0.07879 -0.11783 D3 -2.09623 -0.00273 -0.05346 0.00000 -0.05416 -2.15039 D4 -1.72734 -0.00351 -0.07206 0.00000 -0.07129 -1.79863 D5 0.08165 0.00666 0.16330 0.00000 0.16506 0.24671 D6 -3.11380 0.00250 0.05559 0.00000 0.05643 -3.05737 D7 1.11218 0.00327 0.08019 0.00000 0.08106 1.19324 D8 1.48108 0.00248 0.06159 0.00000 0.06393 1.54501 D9 -1.44461 0.00407 0.10967 0.00000 0.11035 -1.33426 D10 1.64312 -0.00009 0.00195 0.00000 0.00172 1.64484 D11 -0.41408 0.00068 0.02656 0.00000 0.02635 -0.38773 D12 -0.04518 -0.00011 0.00795 0.00000 0.00922 -0.03596 D13 2.54747 0.00026 0.00361 0.00000 0.00314 2.55061 D14 2.99028 0.00062 0.00817 0.00000 0.00773 2.99802 D15 2.05828 0.00077 0.02707 0.00000 0.02683 2.08511 D16 -2.05948 0.00055 0.00714 0.00000 0.00683 -2.05265 D17 3.11201 0.00009 0.00503 0.00000 0.00546 3.11747 D18 -2.72837 0.00045 0.00959 0.00000 0.01006 -2.71831 D19 2.62281 0.00060 0.02849 0.00000 0.02915 2.65196 D20 -1.49495 0.00038 0.00855 0.00000 0.00915 -1.48579 D21 2.11747 -0.00062 0.00025 0.00000 0.00036 2.11783 D22 2.56028 -0.00025 0.00482 0.00000 0.00495 2.56523 D23 1.62828 -0.00010 0.02371 0.00000 0.02405 1.65233 D24 -2.48948 -0.00032 0.00378 0.00000 0.00405 -2.48543 D25 1.93014 0.00207 0.01482 0.00000 0.01420 1.94434 D26 3.13425 -0.00072 -0.01470 0.00000 -0.01483 3.11941 D27 -0.07984 -0.00681 -0.15968 0.00000 -0.16357 -0.24341 D28 1.40844 -0.00311 -0.08543 0.00000 -0.08571 1.32274 D29 0.04651 0.00345 0.09303 0.00000 0.09372 0.14023 D30 3.11561 -0.00264 -0.05196 0.00000 -0.05502 3.06059 D31 -1.67929 0.00106 0.02229 0.00000 0.02284 -1.65645 D32 2.16161 0.00194 0.04171 0.00000 0.04391 2.20552 D33 -1.05247 -0.00414 -0.10328 0.00000 -0.10483 -1.15731 D34 0.43581 -0.00045 -0.02903 0.00000 -0.02697 0.40884 D35 1.81062 0.00267 0.05455 0.00000 0.05545 1.86607 D36 -1.40346 -0.00342 -0.09044 0.00000 -0.09329 -1.49676 D37 0.08482 0.00028 -0.01619 0.00000 -0.01543 0.06939 D38 2.63166 0.00059 0.03686 0.00000 0.03534 2.66700 D39 1.57659 0.00075 0.05460 0.00000 0.05326 1.62986 D40 2.03300 0.00107 0.04296 0.00000 0.04221 2.07521 D41 -1.42936 -0.00020 -0.00524 0.00000 -0.00570 -1.43506 D42 -2.48443 -0.00004 0.01250 0.00000 0.01222 -2.47221 D43 -2.02802 0.00028 0.00085 0.00000 0.00117 -2.02686 D44 3.11134 0.00002 0.00486 0.00000 0.00508 3.11643 D45 2.05627 0.00017 0.02260 0.00000 0.02301 2.07928 D46 2.51268 0.00050 0.01095 0.00000 0.01195 2.52463 D47 -2.70207 0.00012 -0.00292 0.00000 -0.00187 -2.70394 D48 2.52605 0.00028 0.01482 0.00000 0.01605 2.54210 D49 2.98245 0.00060 0.00318 0.00000 0.00500 2.98745 D50 0.98647 -0.00046 0.00860 0.00000 0.01125 0.99772 D51 -2.38991 -0.00087 -0.00958 0.00000 -0.00784 -2.39774 D52 2.41876 0.00036 -0.01388 0.00000 -0.01356 2.40520 D53 3.13254 -0.00003 -0.00203 0.00000 -0.00191 3.13063 D54 -1.68132 -0.00094 0.00754 0.00000 0.00867 -1.67265 D55 3.12735 0.00029 0.00324 0.00000 0.00295 3.13030 D56 -2.44205 -0.00010 0.01509 0.00000 0.01460 -2.42745 D57 -3.10073 -0.00010 -0.00208 0.00000 -0.00179 -3.10253 D58 1.70793 0.00114 -0.00638 0.00000 -0.00752 1.70042 D59 2.42171 0.00074 0.00547 0.00000 0.00414 2.42585 D60 -2.64054 -0.00065 -0.02672 0.00000 -0.02696 -2.66750 D61 -1.64242 0.00006 -0.02439 0.00000 -0.02441 -1.66683 D62 -2.10839 -0.00065 -0.02010 0.00000 -0.01980 -2.12819 D63 1.46734 -0.00030 -0.00874 0.00000 -0.00923 1.45811 D64 2.46547 0.00041 -0.00641 0.00000 -0.00668 2.45879 D65 1.99950 -0.00030 -0.00212 0.00000 -0.00207 1.99743 D66 -3.08047 -0.00038 -0.01022 0.00000 -0.01044 -3.09091 D67 -2.08235 0.00033 -0.00789 0.00000 -0.00789 -2.09024 D68 -2.54832 -0.00038 -0.00360 0.00000 -0.00328 -2.55160 D69 2.75760 -0.00077 -0.01353 0.00000 -0.01398 2.74362 D70 -2.52746 -0.00006 -0.01121 0.00000 -0.01143 -2.53889 D71 -2.99343 -0.00078 -0.00692 0.00000 -0.00682 -3.00025 D72 -2.51014 -0.00085 -0.02111 0.00000 -0.02194 -2.53208 D73 -2.97988 -0.00081 -0.01097 0.00000 -0.01248 -2.99236 D74 -2.04018 -0.00150 -0.04963 0.00000 -0.04860 -2.08878 D75 2.04968 -0.00063 -0.01080 0.00000 -0.01092 2.03876 D76 -3.07615 -0.00037 -0.01351 0.00000 -0.01398 -3.09013 D77 2.73730 -0.00034 -0.00338 0.00000 -0.00453 2.73277 D78 -2.60619 -0.00103 -0.04203 0.00000 -0.04064 -2.64683 D79 1.48367 -0.00015 -0.00321 0.00000 -0.00296 1.48070 D80 -2.04355 -0.00012 -0.01789 0.00000 -0.01873 -2.06227 D81 -2.51328 -0.00009 -0.00776 0.00000 -0.00927 -2.52255 D82 -1.57358 -0.00078 -0.04641 0.00000 -0.04539 -1.61897 D83 2.51627 0.00010 -0.00759 0.00000 -0.00771 2.50856 D84 1.96415 0.00173 0.01341 0.00000 0.01271 1.97686 D85 1.01669 -0.00068 0.00206 0.00000 0.00522 1.02191 D86 -0.42000 0.00047 0.02226 0.00000 0.02000 -0.40001 D87 -0.05913 -0.00048 0.00629 0.00000 0.00594 -0.05318 D88 -1.46968 0.00351 0.08768 0.00000 0.08861 -1.38108 D89 1.61325 -0.00112 -0.02965 0.00000 -0.03004 1.58321 D90 -2.08507 -0.00244 -0.05173 0.00000 -0.05400 -2.13907 D91 -1.72419 -0.00339 -0.06770 0.00000 -0.06806 -1.79224 D92 -3.13475 0.00060 0.01369 0.00000 0.01461 -3.12014 D93 -0.05182 -0.00403 -0.10363 0.00000 -0.10404 -0.15585 D94 1.13123 0.00409 0.09768 0.00000 0.09873 1.22997 D95 1.49211 0.00314 0.08171 0.00000 0.08468 1.57679 D96 0.08155 0.00713 0.16310 0.00000 0.16735 0.24890 D97 -3.11870 0.00250 0.04578 0.00000 0.04870 -3.07000 D98 0.47066 -0.00101 -0.03101 0.00000 -0.03087 0.43979 D99 2.04753 0.00281 0.05459 0.00000 0.05573 2.10325 D100 -1.15396 -0.00257 -0.06520 0.00000 -0.06568 -1.21964 D101 0.10333 -0.00011 -0.01060 0.00000 -0.01208 0.09125 D102 1.68020 0.00371 0.07500 0.00000 0.07451 1.75472 D103 -1.52129 -0.00167 -0.04480 0.00000 -0.04689 -1.56818 D104 1.54740 -0.00494 -0.12024 0.00000 -0.12149 1.42591 D105 3.12427 -0.00112 -0.03465 0.00000 -0.03489 3.08938 D106 -0.07722 -0.00650 -0.15444 0.00000 -0.15630 -0.23352 D107 -1.53555 -0.00032 -0.00295 0.00000 -0.00290 -1.53845 D108 0.04132 0.00350 0.08264 0.00000 0.08369 0.12501 D109 3.12302 -0.00188 -0.03715 0.00000 -0.03771 3.08531 Item Value Threshold Converged? Maximum Force 0.008998 0.000450 NO RMS Force 0.002145 0.000300 NO Maximum Displacement 0.101429 0.001800 NO RMS Displacement 0.026441 0.001200 NO Predicted change in Energy=-1.611928D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.549528 -1.934576 1.519512 2 1 0 1.402618 -1.295366 1.549443 3 1 0 0.541209 -2.717419 2.247113 4 6 0 -0.329775 -1.885046 0.487333 5 6 0 -1.453959 -2.639496 0.427080 6 1 0 -0.204565 -1.107681 -0.245758 7 1 0 -2.132076 -2.553724 -0.398697 8 1 0 -1.637000 -3.483459 1.066883 9 6 0 -0.576599 -0.712333 2.961049 10 1 0 0.120266 -0.841889 3.765939 11 1 0 -0.432387 0.179409 2.381437 12 6 0 -1.687061 -1.485745 2.869339 13 6 0 -2.583981 -1.386931 1.872053 14 1 0 -1.772086 -2.323951 3.539039 15 1 0 -3.419832 -2.045401 1.810625 16 1 0 -2.595952 -0.556682 1.197174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.066418 0.000000 3 H 1.068791 1.803054 0.000000 4 C 1.356842 2.115889 2.132670 0.000000 5 C 2.388363 3.350584 2.701719 1.355218 0.000000 6 H 2.090117 2.416818 3.059712 1.075823 2.088098 7 H 3.354679 4.227621 3.764779 2.116712 1.071965 8 H 2.717502 3.776227 2.593136 2.144677 1.074767 9 C 2.200016 2.499971 2.404073 2.748718 3.302229 10 H 2.534693 2.600562 2.449824 3.469866 4.105795 11 H 2.485157 2.496882 3.059010 2.803594 3.579015 12 C 2.650625 3.365187 2.620949 2.770491 2.711108 13 C 3.200481 4.000678 3.417262 2.692028 2.221219 14 H 3.101612 3.885257 2.678661 3.403793 3.144051 15 H 3.981564 4.887412 4.041284 3.365304 2.476248 16 H 3.449136 4.081459 3.951321 2.721027 2.497060 6 7 8 9 10 6 H 0.000000 7 H 2.414483 0.000000 8 H 3.069074 1.804836 0.000000 9 C 3.252433 4.134988 3.520150 0.000000 10 H 4.033594 5.034642 4.165426 1.072499 0.000000 11 H 2.934393 4.253012 4.073788 1.073290 1.807020 12 C 3.470527 3.466796 2.691136 1.356357 2.117752 13 C 3.197612 2.592669 2.437314 2.381297 3.346166 14 H 4.273304 3.960827 2.733909 2.088200 2.414330 15 H 3.930137 2.607262 2.408247 3.344327 4.219477 16 H 2.846821 2.598107 3.082627 2.685753 3.749365 11 12 13 14 15 11 H 0.000000 12 C 2.141260 0.000000 13 C 2.709658 1.344919 0.000000 14 H 3.066211 1.076252 2.077504 0.000000 15 H 3.768346 2.106320 1.065835 2.404178 0.000000 16 H 2.573971 2.117871 1.070009 3.047348 1.808697 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 0.661091 -1.427669 -0.254152 2 1 0 0.582972 -2.366579 0.245440 3 1 0 0.360626 -1.431110 -1.279835 4 6 0 1.309093 -0.380417 0.315388 5 6 0 1.392710 0.845877 -0.255424 6 1 0 1.646758 -0.487621 1.331206 7 1 0 1.898037 1.651300 0.239599 8 1 0 1.149416 1.039142 -1.284298 9 6 0 -1.399505 -0.843547 0.248653 10 1 0 -1.863258 -1.655274 -0.276976 11 1 0 -1.238756 -1.019758 1.295104 12 6 0 -1.276996 0.379132 -0.325587 13 6 0 -0.684767 1.427825 0.273008 14 1 0 -1.523433 0.470877 -1.369219 15 1 0 -0.566690 2.359790 -0.230484 16 1 0 -0.455433 1.432017 1.318143 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6436765 3.8666732 2.4426530 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7091615616 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.600928801 A.U. after 14 cycles Convg = 0.6120D-08 -V/T = 2.0004 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001487924 0.018324796 0.032311818 2 1 0.007989104 -0.001177463 -0.004352544 3 1 0.004561151 -0.008932784 -0.007055308 4 6 0.017114561 -0.006775504 -0.029146458 5 6 -0.028468043 0.003501607 0.010859489 6 1 0.000239199 -0.000246944 -0.000668845 7 1 0.000774152 -0.000670809 -0.002815603 8 1 0.009222283 -0.002773494 -0.005487523 9 6 0.033751395 -0.004206065 -0.014068029 10 1 -0.002003652 0.001908998 0.003388267 11 1 -0.007763697 0.002654467 0.003847609 12 6 -0.017399162 0.003829110 0.036988533 13 6 -0.007366863 -0.013060885 -0.034416878 14 1 -0.000243648 0.000770851 0.001648044 15 1 -0.008638989 0.001367139 0.004410810 16 1 -0.003255715 0.005486980 0.004556618 ------------------------------------------------------------------- Cartesian Forces: Max 0.036988533 RMS 0.013377288 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.017139171 RMS 0.002831921 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 --- 0.01467 0.01915 0.01936 0.02716 0.02978 Eigenvalues --- 0.03485 0.03888 0.03911 0.04035 0.04168 Eigenvalues --- 0.04630 0.04735 0.04981 0.05143 0.05317 Eigenvalues --- 0.05819 0.05877 0.06149 0.06386 0.06465 Eigenvalues --- 0.07023 0.08033 0.09134 0.09502 0.09874 Eigenvalues --- 0.10636 0.25878 0.25997 0.26632 0.26741 Eigenvalues --- 0.27825 0.28636 0.29748 0.29928 0.32063 Eigenvalues --- 0.32403 0.32883 0.36530 0.36535 0.39418 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-1.22751541D-02 EMin= 1.46692222D-02 Quartic linear search produced a step of 0.48484. Iteration 1 RMS(Cart)= 0.02249309 RMS(Int)= 0.00176951 Iteration 2 RMS(Cart)= 0.00086463 RMS(Int)= 0.00106631 Iteration 3 RMS(Cart)= 0.00000092 RMS(Int)= 0.00106631 Iteration 1 RMS(Cart)= 0.00001032 RMS(Int)= 0.00004056 Iteration 2 RMS(Cart)= 0.00000824 RMS(Int)= 0.00004371 Iteration 3 RMS(Cart)= 0.00000658 RMS(Int)= 0.00005002 Iteration 4 RMS(Cart)= 0.00000525 RMS(Int)= 0.00005672 Iteration 5 RMS(Cart)= 0.00000419 RMS(Int)= 0.00006278 Iteration 6 RMS(Cart)= 0.00000334 RMS(Int)= 0.00006796 Iteration 7 RMS(Cart)= 0.00000267 RMS(Int)= 0.00007226 Iteration 8 RMS(Cart)= 0.00000213 RMS(Int)= 0.00007578 Iteration 9 RMS(Cart)= 0.00000170 RMS(Int)= 0.00007863 Iteration 10 RMS(Cart)= 0.00000136 RMS(Int)= 0.00008094 Iteration 11 RMS(Cart)= 0.00000108 RMS(Int)= 0.00008280 Iteration 12 RMS(Cart)= 0.00000086 RMS(Int)= 0.00008429 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01524 0.00481 -0.00351 0.01379 0.01051 2.02575 R2 2.01972 0.00056 -0.00323 0.00467 0.00094 2.02066 R3 2.56406 0.01342 -0.01925 0.05118 0.03150 2.59556 R4 4.15743 -0.00488 0.00000 0.00000 0.00000 4.15742 R5 4.78987 -0.00243 0.01868 0.01549 0.03348 4.82336 R6 4.69627 -0.00126 0.01559 0.02134 0.03685 4.73311 R7 5.00895 0.00547 0.07893 0.08120 0.15914 5.16810 R8 4.72426 -0.00013 0.04711 0.04163 0.08847 4.81273 R9 4.54304 0.00055 0.02780 0.04181 0.06901 4.61205 R10 4.95287 0.00530 0.11964 0.10702 0.22685 5.17973 R11 2.56099 0.01152 -0.01978 0.04347 0.02540 2.58639 R12 2.03301 0.00031 0.00015 0.00098 0.00114 2.03415 R13 5.19432 0.00443 0.01088 0.05357 0.06339 5.25772 R14 5.29802 0.00279 0.04292 0.05725 0.10072 5.39874 R15 5.23547 0.00533 0.10499 0.10027 0.20541 5.44087 R16 5.08719 0.00570 0.07167 0.07818 0.14877 5.23596 R17 5.14200 0.00481 0.09301 0.09191 0.18479 5.32679 R18 2.02572 0.00299 -0.00011 0.00469 0.00492 2.03064 R19 2.03102 -0.00210 0.00070 -0.00555 -0.00458 2.02644 R20 5.12325 0.00543 0.01808 0.06080 0.07806 5.20131 R21 4.19750 -0.00410 0.00000 0.00000 0.00000 4.19750 R22 4.67943 0.00107 0.04987 0.04701 0.09633 4.77576 R23 4.71876 -0.00018 0.00705 0.02183 0.02871 4.74747 R24 4.89943 -0.00284 0.01565 0.00528 0.02007 4.91950 R25 5.08551 0.00328 0.05595 0.06693 0.12392 5.20943 R26 4.60586 -0.00037 0.02095 0.02740 0.04793 4.65378 R27 2.02673 0.00220 0.00021 0.00300 0.00349 2.03022 R28 2.02822 -0.00102 -0.00015 -0.00306 -0.00275 2.02547 R29 2.56314 0.01324 -0.01901 0.04861 0.03183 2.59497 R30 2.54153 0.01714 -0.02657 0.06555 0.03877 2.58030 R31 2.03382 0.00044 0.00042 0.00142 0.00184 2.03566 R32 2.01414 0.00458 -0.00385 0.01369 0.01014 2.02427 R33 2.02202 0.00036 -0.00249 0.00230 -0.00078 2.02125 A1 2.01103 0.00298 -0.01321 0.00822 -0.00844 2.00260 A2 2.11517 0.00062 -0.00180 0.00152 -0.00301 2.11216 A3 1.42246 0.00062 0.02459 0.01754 0.04251 1.46497 A4 1.36583 0.00262 0.02262 0.02718 0.05003 1.41586 A5 2.16423 0.00349 0.01250 0.02043 0.03274 2.19697 A6 2.14072 -0.00431 0.00800 -0.01976 -0.01546 2.12526 A7 1.27771 0.00315 0.01195 0.02523 0.03799 1.31570 A8 1.96478 0.00305 0.01188 0.02105 0.03279 1.99757 A9 2.15163 0.00094 0.00880 0.00970 0.01824 2.16986 A10 0.73623 0.00143 -0.00672 0.00037 -0.00673 0.72950 A11 0.84031 0.00278 -0.01438 0.00139 -0.01324 0.82708 A12 0.85786 0.00090 -0.01120 -0.00742 -0.01910 0.83876 A13 2.15445 0.00131 -0.00572 0.00578 -0.00445 2.15000 A14 2.05932 -0.00070 0.00071 -0.00516 -0.00481 2.05451 A15 1.72957 0.00233 -0.01823 -0.00184 -0.02026 1.70931 A16 1.93809 0.00075 -0.02275 -0.01228 -0.03475 1.90334 A17 2.05840 -0.00082 0.00025 -0.00564 -0.00638 2.05202 A18 1.77525 0.00150 -0.03670 -0.01244 -0.05012 1.72513 A19 1.99282 -0.00037 -0.03995 -0.02631 -0.06651 1.92631 A20 1.89170 0.00024 0.00260 0.00266 0.00500 1.89670 A21 1.50330 0.00064 0.00493 0.00717 0.01187 1.51517 A22 2.13975 0.00114 -0.01026 -0.00151 -0.01164 2.12811 A23 1.89048 -0.00022 0.00022 0.00003 -0.00004 1.89044 A24 1.49266 0.00011 0.00753 0.00632 0.01308 1.50574 A25 0.90581 0.00502 -0.01771 0.01030 -0.00792 0.89789 A26 1.02647 0.00346 -0.01826 0.00309 -0.01534 1.01113 A27 0.78848 0.00063 -0.01294 -0.00950 -0.02243 0.76605 A28 1.03047 0.00291 -0.01635 -0.00131 -0.01768 1.01279 A29 0.96890 0.00200 -0.01439 -0.00370 -0.01808 0.95082 A30 0.79166 0.00155 -0.02115 -0.00638 -0.02634 0.76532 A31 2.11117 0.00059 -0.00321 0.00363 -0.00256 2.10861 A32 2.15551 -0.00492 0.01241 -0.02637 -0.01919 2.13632 A33 2.09457 0.00223 0.03228 0.02355 0.05600 2.15056 A34 1.99728 0.00362 -0.01749 0.01321 -0.00659 1.99070 A35 2.22120 0.00284 0.00030 0.00882 0.00839 2.22958 A36 1.47967 -0.00095 0.00989 0.00134 0.01083 1.49050 A37 1.45204 0.00079 0.00727 0.00623 0.01343 1.46547 A38 1.28761 0.00311 0.00882 0.02250 0.03161 1.31922 A39 1.97524 0.00292 0.00823 0.01629 0.02401 1.99925 A40 0.83162 0.00380 -0.01198 0.00633 -0.00596 0.82566 A41 0.83375 0.00196 -0.00704 0.00159 -0.00613 0.82762 A42 0.74439 0.00163 -0.00833 -0.00102 -0.00992 0.73447 A43 0.75203 0.00177 -0.01140 -0.00142 -0.01329 0.73874 A44 0.82474 0.00325 -0.00937 0.00450 -0.00530 0.81944 A45 1.45169 -0.00014 0.01101 0.00673 0.01762 1.46931 A46 1.35151 0.00273 0.00780 0.01953 0.02741 1.37891 A47 2.06804 0.00216 0.03495 0.02387 0.05897 2.12701 A48 0.84351 0.00124 -0.00571 -0.00257 -0.00911 0.83440 A49 1.38981 0.00159 0.00787 0.01363 0.02206 1.41187 A50 2.06021 0.00286 0.00317 0.01253 0.01501 2.07522 A51 2.17185 0.00291 0.00428 0.01230 0.01610 2.18796 A52 2.00242 0.00364 -0.01585 0.01351 -0.00494 1.99748 A53 2.11044 0.00022 -0.00362 0.00209 -0.00543 2.10500 A54 2.14987 -0.00465 0.01065 -0.02584 -0.01994 2.12993 A55 0.92309 0.00412 -0.01870 0.00608 -0.01289 0.91020 A56 1.06732 0.00205 -0.01904 -0.00623 -0.02503 1.04229 A57 1.76965 0.00127 -0.01971 -0.00808 -0.02788 1.74178 A58 1.82520 0.00049 0.00008 0.00294 0.00258 1.82778 A59 0.81158 0.00081 -0.02233 -0.01120 -0.03208 0.77950 A60 1.06220 0.00252 -0.02067 -0.00356 -0.02401 1.03819 A61 1.01964 0.00107 -0.01782 -0.01134 -0.02869 0.99095 A62 2.01027 -0.00031 -0.02715 -0.02144 -0.04801 1.96226 A63 1.41911 0.00065 0.00886 0.00860 0.01670 1.43581 A64 0.80660 -0.00001 -0.01486 -0.01267 -0.02731 0.77929 A65 2.05043 0.00131 -0.00869 0.00095 -0.00766 2.04277 A66 1.80614 0.00044 -0.04091 -0.01795 -0.05935 1.74679 A67 1.80894 0.00084 0.00422 0.00777 0.01145 1.82039 A68 2.04131 -0.00148 -0.04497 -0.03239 -0.07716 1.96415 A69 1.41020 0.00145 0.00686 0.01301 0.01945 1.42966 A70 2.15824 0.00068 -0.00458 0.00343 -0.00634 2.15190 A71 2.05635 -0.00064 -0.00047 -0.00707 -0.00865 2.04770 A72 2.05550 -0.00037 -0.00060 -0.00232 -0.00358 2.05193 A73 0.82339 0.00264 -0.01294 0.00238 -0.01078 0.81261 A74 0.85736 0.00014 -0.01089 -0.00962 -0.02101 0.83636 A75 2.10915 0.00341 0.01406 0.02228 0.03607 2.14521 A76 0.73151 0.00137 -0.00710 0.00086 -0.00656 0.72495 A77 2.09456 0.00049 0.01387 0.01143 0.02527 2.11983 A78 1.37778 0.00089 0.02566 0.01993 0.04569 1.42347 A79 1.36815 0.00242 0.00338 0.01419 0.01796 1.38611 A80 1.32249 0.00320 0.02243 0.03002 0.05285 1.37534 A81 2.05265 0.00207 0.00107 0.00981 0.01066 2.06332 A82 2.11804 0.00059 -0.00092 0.00198 -0.00186 2.11618 A83 2.13195 -0.00411 0.00532 -0.01606 -0.01335 2.11860 A84 2.01999 0.00305 -0.01009 0.00633 -0.00610 2.01389 D1 -3.09693 -0.00048 0.01447 0.00604 0.02040 -3.07653 D2 -0.11783 -0.00213 -0.03820 -0.03127 -0.06944 -0.18726 D3 -2.15039 -0.00312 -0.02626 -0.02778 -0.05395 -2.20434 D4 -1.79863 -0.00239 -0.03456 -0.02958 -0.06337 -1.86199 D5 0.24671 0.00362 0.08003 0.06667 0.14620 0.39291 D6 -3.05737 0.00196 0.02736 0.02935 0.05636 -3.00102 D7 1.19324 0.00097 0.03930 0.03284 0.07184 1.26509 D8 1.54501 0.00171 0.03100 0.03105 0.06243 1.60744 D9 -1.33426 0.00158 0.05350 0.03916 0.09290 -1.24136 D10 1.64484 -0.00007 0.00083 0.00185 0.00306 1.64790 D11 -0.38773 -0.00106 0.01278 0.00534 0.01855 -0.36918 D12 -0.03596 -0.00033 0.00447 0.00355 0.00913 -0.02682 D13 2.55061 -0.00082 0.00152 -0.00343 -0.00201 2.54860 D14 2.99802 -0.00180 0.00375 -0.00580 -0.00219 2.99583 D15 2.08511 0.00027 0.01301 0.01028 0.02329 2.10840 D16 -2.05265 0.00062 0.00331 0.00534 0.00838 -2.04427 D17 3.11747 -0.00109 0.00265 -0.00316 0.00003 3.11750 D18 -2.71831 -0.00207 0.00488 -0.00553 -0.00015 -2.71846 D19 2.65196 0.00000 0.01413 0.01055 0.02534 2.67730 D20 -1.48579 0.00035 0.00444 0.00561 0.01042 -1.47537 D21 2.11783 -0.00140 0.00018 -0.00682 -0.00635 2.11148 D22 2.56523 -0.00238 0.00240 -0.00919 -0.00653 2.55871 D23 1.65233 -0.00031 0.01166 0.00688 0.01895 1.67128 D24 -2.48543 0.00004 0.00196 0.00195 0.00404 -2.48139 D25 1.94434 0.00305 0.00688 0.01606 0.02264 1.96697 D26 3.11941 0.00011 -0.00719 -0.01014 -0.01721 3.10221 D27 -0.24341 -0.00348 -0.07931 -0.06256 -0.14190 -0.38531 D28 1.32274 -0.00069 -0.04156 -0.03226 -0.07402 1.24871 D29 0.14023 0.00175 0.04544 0.02712 0.07238 0.21261 D30 3.06059 -0.00183 -0.02668 -0.02530 -0.05231 3.00828 D31 -1.65645 0.00095 0.01107 0.00499 0.01556 -1.64088 D32 2.20552 0.00269 0.02129 0.01861 0.04103 2.24654 D33 -1.15731 -0.00089 -0.05083 -0.03381 -0.08366 -1.24097 D34 0.40884 0.00189 -0.01308 -0.00351 -0.01579 0.39305 D35 1.86607 0.00189 0.02688 0.01711 0.04465 1.91071 D36 -1.49676 -0.00169 -0.04523 -0.03531 -0.08004 -1.57680 D37 0.06939 0.00109 -0.00748 -0.00501 -0.01217 0.05722 D38 2.66700 0.00051 0.01713 0.01451 0.03092 2.69792 D39 1.62986 0.00021 0.02582 0.01736 0.04263 1.67248 D40 2.07521 0.00023 0.02046 0.01593 0.03622 2.11143 D41 -1.43506 0.00050 -0.00276 0.00242 -0.00059 -1.43565 D42 -2.47221 0.00020 0.00593 0.00526 0.01112 -2.46109 D43 -2.02686 0.00022 0.00057 0.00384 0.00471 -2.02214 D44 3.11643 -0.00009 0.00246 0.00219 0.00489 3.12132 D45 2.07928 -0.00039 0.01115 0.00504 0.01660 2.09588 D46 2.52463 -0.00037 0.00579 0.00361 0.01020 2.53483 D47 -2.70394 -0.00132 -0.00091 -0.00541 -0.00546 -2.70940 D48 2.54210 -0.00162 0.00778 -0.00256 0.00625 2.54834 D49 2.98745 -0.00160 0.00242 -0.00398 -0.00016 2.98729 D50 0.99772 -0.00391 0.00545 -0.01798 -0.01077 0.98694 D51 -2.39774 0.00054 -0.00380 0.00065 -0.00228 -2.40002 D52 2.40520 -0.00050 -0.00657 -0.00162 -0.00794 2.39726 D53 3.13063 0.00020 -0.00092 0.00303 0.00219 3.13282 D54 -1.67265 0.00094 0.00420 0.00224 0.00691 -1.66573 D55 3.13030 -0.00010 0.00143 -0.00003 0.00125 3.13155 D56 -2.42745 0.00060 0.00708 0.00462 0.01138 -2.41608 D57 -3.10253 -0.00049 -0.00087 -0.00530 -0.00601 -3.10854 D58 1.70042 -0.00153 -0.00364 -0.00757 -0.01167 1.68875 D59 2.42585 -0.00083 0.00201 -0.00292 -0.00154 2.42430 D60 -2.66750 -0.00038 -0.01307 -0.01187 -0.02538 -2.69288 D61 -1.66683 0.00036 -0.01184 -0.00642 -0.01846 -1.68529 D62 -2.12819 -0.00009 -0.00960 -0.00737 -0.01701 -2.14520 D63 1.45811 -0.00067 -0.00448 -0.00512 -0.00995 1.44816 D64 2.45879 0.00007 -0.00324 0.00033 -0.00303 2.45575 D65 1.99743 -0.00037 -0.00100 -0.00062 -0.00158 1.99584 D66 -3.09091 0.00084 -0.00506 0.00041 -0.00507 -3.09599 D67 -2.09024 0.00158 -0.00383 0.00586 0.00185 -2.08839 D68 -2.55160 0.00113 -0.00159 0.00491 0.00330 -2.54830 D69 2.74362 0.00183 -0.00678 0.00334 -0.00392 2.73971 D70 -2.53889 0.00256 -0.00554 0.00879 0.00300 -2.53588 D71 -3.00025 0.00212 -0.00331 0.00784 0.00445 -2.99579 D72 -2.53208 0.00044 -0.01064 -0.00411 -0.01542 -2.54750 D73 -2.99236 0.00121 -0.00605 0.00081 -0.00635 -2.99871 D74 -2.08878 -0.00027 -0.02356 -0.01552 -0.03877 -2.12754 D75 2.03876 -0.00013 -0.00529 -0.00299 -0.00836 2.03040 D76 -3.09013 0.00081 -0.00678 -0.00078 -0.00795 -3.09809 D77 2.73277 0.00158 -0.00219 0.00414 0.00111 2.73388 D78 -2.64683 0.00010 -0.01970 -0.01218 -0.03130 -2.67813 D79 1.48070 0.00024 -0.00144 0.00035 -0.00090 1.47981 D80 -2.06227 0.00022 -0.00908 -0.00630 -0.01612 -2.07839 D81 -2.52255 0.00099 -0.00449 -0.00138 -0.00705 -2.52961 D82 -1.61897 -0.00049 -0.02201 -0.01771 -0.03947 -1.65844 D83 2.50856 -0.00035 -0.00374 -0.00518 -0.00906 2.49951 D84 1.97686 0.00291 0.00616 0.01122 0.01715 1.99401 D85 1.02191 -0.00385 0.00253 -0.02017 -0.01545 1.00646 D86 -0.40001 -0.00160 0.00969 0.00257 0.01131 -0.38869 D87 -0.05318 -0.00122 0.00288 0.00219 0.00511 -0.04807 D88 -1.38108 0.00161 0.04296 0.03676 0.07983 -1.30125 D89 1.58321 -0.00058 -0.01456 -0.00355 -0.01749 1.56572 D90 -2.13907 -0.00307 -0.02618 -0.02448 -0.05165 -2.19072 D91 -1.79224 -0.00269 -0.03300 -0.02487 -0.05785 -1.85010 D92 -3.12014 0.00014 0.00708 0.00971 0.01687 -3.10327 D93 -0.15585 -0.00205 -0.05044 -0.03061 -0.08045 -0.23630 D94 1.22997 0.00080 0.04787 0.02989 0.07658 1.30655 D95 1.57679 0.00119 0.04106 0.02950 0.07038 1.64717 D96 0.24890 0.00402 0.08114 0.06408 0.14510 0.39399 D97 -3.07000 0.00183 0.02361 0.02376 0.04778 -3.02223 D98 0.43979 0.00116 -0.01497 -0.00628 -0.02188 0.41791 D99 2.10325 0.00304 0.02702 0.02915 0.05621 2.15947 D100 -1.21964 0.00019 -0.03184 -0.02291 -0.05460 -1.27424 D101 0.09125 0.00033 -0.00586 -0.00592 -0.01304 0.07821 D102 1.75472 0.00221 0.03613 0.02951 0.06505 1.81977 D103 -1.56818 -0.00064 -0.02273 -0.02255 -0.04576 -1.61394 D104 1.42591 -0.00233 -0.05890 -0.04422 -0.10343 1.32248 D105 3.08938 -0.00045 -0.01692 -0.00879 -0.02533 3.06404 D106 -0.23352 -0.00330 -0.07578 -0.06086 -0.13615 -0.36966 D107 -1.53845 -0.00011 -0.00141 -0.00348 -0.00541 -1.54386 D108 0.12501 0.00177 0.04058 0.03195 0.07268 0.19769 D109 3.08531 -0.00108 -0.01828 -0.02011 -0.03813 3.04717 Item Value Threshold Converged? Maximum Force 0.016150 0.000450 NO RMS Force 0.002679 0.000300 NO Maximum Displacement 0.105076 0.001800 NO RMS Displacement 0.022900 0.001200 NO Predicted change in Energy=-8.959152D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.578912 -1.925751 1.517408 2 1 0 1.453452 -1.305889 1.526936 3 1 0 0.596813 -2.735637 2.215361 4 6 0 -0.291040 -1.906054 0.454712 5 6 0 -1.457190 -2.622014 0.427836 6 1 0 -0.166060 -1.129580 -0.280244 7 1 0 -2.127812 -2.550581 -0.408741 8 1 0 -1.614676 -3.487019 1.041748 9 6 0 -0.571389 -0.725812 2.958594 10 1 0 0.113435 -0.837541 3.778808 11 1 0 -0.449873 0.180590 2.399582 12 6 0 -1.729251 -1.462421 2.909188 13 6 0 -2.616045 -1.396320 1.873019 14 1 0 -1.813617 -2.296960 3.585089 15 1 0 -3.473847 -2.036731 1.834037 16 1 0 -2.643462 -0.552569 1.216230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071979 0.000000 3 H 1.069287 1.803313 0.000000 4 C 1.373510 2.133803 2.139247 0.000000 5 C 2.411983 3.378171 2.725268 1.368658 0.000000 6 H 2.102481 2.433065 3.064219 1.076425 2.096605 7 H 3.380358 4.256942 3.787313 2.129483 1.074568 8 H 2.734162 3.795543 2.613929 2.143846 1.072345 9 C 2.200014 2.546785 2.440592 2.782264 3.284047 10 H 2.552411 2.661940 2.506151 3.514959 4.108555 11 H 2.504656 2.567835 3.103848 2.856892 3.571703 12 C 2.734839 3.473431 2.740994 2.879186 2.752414 13 C 3.257992 4.085187 3.497631 2.770753 2.221222 14 H 3.183912 3.986471 2.806914 3.502900 3.193892 15 H 4.066623 4.990662 4.147788 3.471292 2.527224 16 H 3.515684 4.177168 4.032794 2.818815 2.512252 6 7 8 9 10 6 H 0.000000 7 H 2.425742 0.000000 8 H 3.066540 1.801150 0.000000 9 C 3.288981 4.134148 3.519519 0.000000 10 H 4.079131 5.049085 4.183014 1.074345 0.000000 11 H 2.996425 4.261626 4.080667 1.071833 1.804486 12 C 3.567468 3.514483 2.756711 1.373200 2.131245 13 C 3.272632 2.603290 2.462676 2.410119 3.375548 14 H 4.360965 4.014189 2.815031 2.098602 2.425069 15 H 4.029213 2.665689 2.487483 3.377484 4.253091 16 H 2.951253 2.626495 3.114457 2.712808 3.774717 11 12 13 14 15 11 H 0.000000 12 C 2.143827 0.000000 13 C 2.730607 1.365437 0.000000 14 H 3.066509 1.077225 2.094332 0.000000 15 H 3.792199 2.128238 1.071200 2.426987 0.000000 16 H 2.598014 2.128314 1.069598 3.056637 1.809409 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 0.960479 -1.283186 -0.248249 2 1 0 1.120723 -2.221196 0.245306 3 1 0 0.706624 -1.360178 -1.284108 4 6 0 1.414859 -0.108460 0.299553 5 6 0 1.171406 1.119551 -0.253571 6 1 0 1.776259 -0.135574 1.313133 7 1 0 1.514743 2.017430 0.226668 8 1 0 0.925980 1.244525 -1.289946 9 6 0 -1.176153 -1.120993 0.250306 10 1 0 -1.484768 -2.014923 -0.259462 11 1 0 -1.006930 -1.245654 1.301329 12 6 0 -1.389923 0.113570 -0.311687 13 6 0 -0.981961 1.281234 0.266713 14 1 0 -1.663431 0.142096 -1.353221 15 1 0 -1.103108 2.220926 -0.233057 16 1 0 -0.778332 1.342247 1.314975 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5629250 3.7458849 2.3640084 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.0624610008 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.611247767 A.U. after 15 cycles Convg = 0.2560D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005389853 0.013828545 0.020321354 2 1 0.002807904 -0.001469162 -0.003608493 3 1 0.001918231 -0.006152887 -0.004056694 4 6 0.005550680 -0.000826294 -0.010015390 5 6 -0.015647965 0.003941000 0.007661766 6 1 0.000847428 -0.000892344 -0.000664391 7 1 0.001654649 0.000601338 -0.001002723 8 1 0.006003714 -0.002114323 -0.001881612 9 6 0.018498432 -0.007062695 -0.011593401 10 1 -0.002272263 0.000692248 0.001681735 11 1 -0.004851192 0.001990441 0.000963188 12 6 -0.006380770 0.000216546 0.012695500 13 6 0.003592753 -0.010647208 -0.017882050 14 1 -0.001369488 0.001909784 0.001619956 15 1 -0.003550622 0.001826612 0.003749308 16 1 -0.001411638 0.004158400 0.002011947 ------------------------------------------------------------------- Cartesian Forces: Max 0.020321354 RMS 0.007199734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005292593 RMS 0.001221246 Search for a local minimum. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 DE= -1.03D-02 DEPred=-8.96D-03 R= 1.15D+00 SS= 1.41D+00 RLast= 7.25D-01 DXNew= 8.4853D-01 2.1747D+00 Trust test= 1.15D+00 RLast= 7.25D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01286 0.01865 0.01892 0.02601 0.02824 Eigenvalues --- 0.03448 0.03869 0.03929 0.04023 0.04201 Eigenvalues --- 0.04601 0.04766 0.04855 0.05286 0.05354 Eigenvalues --- 0.05747 0.05933 0.06334 0.06376 0.06522 Eigenvalues --- 0.07157 0.07927 0.09295 0.09603 0.09848 Eigenvalues --- 0.10849 0.25997 0.26143 0.26611 0.26687 Eigenvalues --- 0.27833 0.28454 0.29423 0.29575 0.32155 Eigenvalues --- 0.32586 0.32993 0.35661 0.36535 0.36594 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-1.09208498D-03 EMin= 1.28620449D-02 Quartic linear search produced a step of 0.74089. Iteration 1 RMS(Cart)= 0.02009272 RMS(Int)= 0.00129166 Iteration 2 RMS(Cart)= 0.00048805 RMS(Int)= 0.00112963 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00112963 Iteration 1 RMS(Cart)= 0.00002424 RMS(Int)= 0.00009358 Iteration 2 RMS(Cart)= 0.00001924 RMS(Int)= 0.00010095 Iteration 3 RMS(Cart)= 0.00001528 RMS(Int)= 0.00011563 Iteration 4 RMS(Cart)= 0.00001213 RMS(Int)= 0.00013107 Iteration 5 RMS(Cart)= 0.00000963 RMS(Int)= 0.00014497 Iteration 6 RMS(Cart)= 0.00000764 RMS(Int)= 0.00015675 Iteration 7 RMS(Cart)= 0.00000607 RMS(Int)= 0.00016648 Iteration 8 RMS(Cart)= 0.00000482 RMS(Int)= 0.00017440 Iteration 9 RMS(Cart)= 0.00000383 RMS(Int)= 0.00018079 Iteration 10 RMS(Cart)= 0.00000304 RMS(Int)= 0.00018593 Iteration 11 RMS(Cart)= 0.00000241 RMS(Int)= 0.00019004 Iteration 12 RMS(Cart)= 0.00000191 RMS(Int)= 0.00019333 Iteration 13 RMS(Cart)= 0.00000152 RMS(Int)= 0.00019595 Iteration 14 RMS(Cart)= 0.00000121 RMS(Int)= 0.00019804 Iteration 15 RMS(Cart)= 0.00000096 RMS(Int)= 0.00019970 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02575 0.00155 0.00778 -0.00206 0.00591 2.03166 R2 2.02066 0.00106 0.00069 0.00558 0.00598 2.02664 R3 2.59556 0.00494 0.02334 -0.00478 0.01720 2.61276 R4 4.15742 -0.00384 0.00000 0.00000 -0.00006 4.15736 R5 4.82336 -0.00184 0.02481 0.00998 0.03454 4.85789 R6 4.73311 -0.00103 0.02730 0.01850 0.04707 4.78019 R7 5.16810 0.00075 0.11791 -0.00084 0.11690 5.28500 R8 4.81273 -0.00082 0.06554 0.01767 0.08337 4.89610 R9 4.61205 0.00007 0.05113 0.03541 0.08609 4.69814 R10 5.17973 0.00179 0.16807 0.02386 0.19383 5.37356 R11 2.58639 0.00435 0.01882 -0.00370 0.01531 2.60170 R12 2.03415 -0.00009 0.00084 -0.00093 -0.00008 2.03407 R13 5.25772 0.00028 0.04697 -0.00501 0.04083 5.29854 R14 5.39874 0.00028 0.07462 -0.00097 0.07619 5.47493 R15 5.44087 0.00153 0.15218 0.00551 0.15901 5.59988 R16 5.23596 0.00075 0.11022 -0.00849 0.10154 5.33751 R17 5.32679 0.00120 0.13691 0.00729 0.14541 5.47220 R18 2.03064 0.00063 0.00365 -0.00312 0.00075 2.03139 R19 2.02644 -0.00047 -0.00339 0.00319 -0.00028 2.02616 R20 5.20131 0.00110 0.05783 0.00261 0.05956 5.26086 R21 4.19750 -0.00291 0.00000 0.00000 -0.00007 4.19743 R22 4.77576 0.00007 0.07137 0.02140 0.09278 4.86854 R23 4.74747 -0.00017 0.02127 0.02158 0.04279 4.79026 R24 4.91950 -0.00170 0.01487 0.00362 0.01812 4.93763 R25 5.20943 0.00084 0.09181 0.01345 0.10844 5.31787 R26 4.65378 -0.00019 0.03551 0.02535 0.06175 4.71553 R27 2.03022 0.00067 0.00259 -0.00148 0.00130 2.03151 R28 2.02547 0.00033 -0.00204 0.00337 0.00128 2.02675 R29 2.59497 0.00466 0.02358 -0.00648 0.01782 2.61279 R30 2.58030 0.00529 0.02873 -0.01046 0.01735 2.59765 R31 2.03566 -0.00036 0.00136 -0.00238 -0.00102 2.03464 R32 2.02427 0.00144 0.00751 -0.00094 0.00682 2.03109 R33 2.02125 0.00129 -0.00058 0.00584 0.00482 2.02607 A1 2.00260 0.00157 -0.00625 0.00934 -0.00132 2.00127 A2 2.11216 -0.00045 -0.00223 -0.01259 -0.01745 2.09471 A3 1.46497 0.00101 0.03150 0.01442 0.04659 1.51156 A4 1.41586 0.00152 0.03707 0.01267 0.05022 1.46608 A5 2.19697 0.00197 0.02426 0.00923 0.03326 2.23024 A6 2.12526 -0.00203 -0.01146 -0.00488 -0.02046 2.10480 A7 1.31570 0.00192 0.02815 0.01855 0.04767 1.36338 A8 1.99757 0.00214 0.02429 0.01829 0.04254 2.04011 A9 2.16986 0.00055 0.01351 -0.00258 0.01071 2.18058 A10 0.72950 0.00086 -0.00499 0.00129 -0.00444 0.72506 A11 0.82708 0.00099 -0.00981 -0.00443 -0.01489 0.81218 A12 0.83876 0.00045 -0.01415 -0.00417 -0.01914 0.81962 A13 2.15000 0.00001 -0.00330 -0.00734 -0.01404 2.13595 A14 2.05451 -0.00008 -0.00356 0.00317 -0.00056 2.05395 A15 1.70931 0.00040 -0.01501 -0.00401 -0.01946 1.68985 A16 1.90334 -0.00004 -0.02575 -0.00393 -0.02986 1.87348 A17 2.05202 -0.00006 -0.00472 0.00568 0.00052 2.05254 A18 1.72513 0.00044 -0.03713 -0.00206 -0.04009 1.68504 A19 1.92631 -0.00029 -0.04928 -0.00477 -0.05456 1.87175 A20 1.89670 0.00036 0.00371 0.00298 0.00671 1.90341 A21 1.51517 0.00030 0.00880 0.00209 0.01117 1.52634 A22 2.12811 0.00071 -0.00862 0.00428 -0.00436 2.12375 A23 1.89044 0.00029 -0.00003 0.00513 0.00509 1.89553 A24 1.50574 0.00012 0.00969 0.00411 0.01360 1.51934 A25 0.89789 0.00172 -0.00587 -0.00391 -0.01073 0.88716 A26 1.01113 0.00124 -0.01137 -0.00523 -0.01729 0.99384 A27 0.76605 0.00027 -0.01662 -0.00299 -0.02014 0.74591 A28 1.01279 0.00087 -0.01310 -0.00755 -0.02127 0.99152 A29 0.95082 0.00038 -0.01339 -0.01077 -0.02464 0.92618 A30 0.76532 0.00065 -0.01951 -0.00191 -0.02115 0.74417 A31 2.10861 -0.00033 -0.00190 -0.00878 -0.01293 2.09568 A32 2.13632 -0.00245 -0.01422 -0.01041 -0.02920 2.10711 A33 2.15056 0.00059 0.04149 -0.00578 0.03570 2.18626 A34 1.99070 0.00211 -0.00488 0.01532 0.00784 1.99854 A35 2.22958 0.00138 0.00621 0.00016 0.00578 2.23537 A36 1.49050 0.00034 0.00802 0.00859 0.01656 1.50706 A37 1.46547 0.00051 0.00995 0.00198 0.01215 1.47762 A38 1.31922 0.00188 0.02342 0.01578 0.04025 1.35948 A39 1.99925 0.00198 0.01779 0.01315 0.03154 2.03078 A40 0.82566 0.00110 -0.00441 -0.00714 -0.01212 0.81354 A41 0.82762 0.00083 -0.00454 -0.00280 -0.00818 0.81944 A42 0.73447 0.00081 -0.00735 -0.00117 -0.00926 0.72521 A43 0.73874 0.00096 -0.00984 -0.00116 -0.01172 0.72702 A44 0.81944 0.00117 -0.00393 -0.00502 -0.00962 0.80982 A45 1.46931 0.00066 0.01305 0.01068 0.02396 1.49327 A46 1.37891 0.00158 0.02031 0.01225 0.03341 1.41232 A47 2.12701 0.00099 0.04369 -0.00126 0.04241 2.16942 A48 0.83440 0.00066 -0.00675 -0.00266 -0.01050 0.82390 A49 1.41187 0.00106 0.01634 0.00784 0.02504 1.43691 A50 2.07522 0.00187 0.01112 0.00883 0.02028 2.09550 A51 2.18796 0.00174 0.01193 0.00579 0.01736 2.20532 A52 1.99748 0.00179 -0.00366 0.01285 0.00608 2.00357 A53 2.10500 -0.00044 -0.00403 -0.00909 -0.01651 2.08849 A54 2.12993 -0.00222 -0.01477 -0.00931 -0.02818 2.10175 A55 0.91020 0.00158 -0.00955 -0.00372 -0.01401 0.89619 A56 1.04229 0.00059 -0.01854 -0.00935 -0.02827 1.01402 A57 1.74178 0.00026 -0.02065 -0.00581 -0.02665 1.71512 A58 1.82778 0.00070 0.00191 0.00897 0.01057 1.83834 A59 0.77950 0.00038 -0.02377 -0.00310 -0.02645 0.75304 A60 1.03819 0.00084 -0.01779 -0.00812 -0.02629 1.01190 A61 0.99095 -0.00013 -0.02126 -0.01547 -0.03674 0.95422 A62 1.96226 -0.00041 -0.03557 -0.00946 -0.04486 1.91740 A63 1.43581 0.00051 0.01237 0.00829 0.02056 1.45638 A64 0.77929 -0.00001 -0.02023 -0.00383 -0.02434 0.75495 A65 2.04277 0.00108 -0.00568 0.01064 0.00475 2.04752 A66 1.74679 -0.00002 -0.04398 -0.00457 -0.04896 1.69783 A67 1.82039 0.00076 0.00848 0.00804 0.01615 1.83654 A68 1.96415 -0.00095 -0.05717 -0.00930 -0.06653 1.89762 A69 1.42966 0.00085 0.01441 0.00740 0.02186 1.45152 A70 2.15190 -0.00015 -0.00470 -0.00767 -0.01647 2.13544 A71 2.04770 -0.00004 -0.00641 0.00560 -0.00118 2.04652 A72 2.05193 0.00004 -0.00265 0.00339 0.00037 2.05230 A73 0.81261 0.00092 -0.00799 -0.00281 -0.01140 0.80121 A74 0.83636 0.00012 -0.01556 -0.00331 -0.01968 0.81668 A75 2.14521 0.00196 0.02672 0.01258 0.03908 2.18429 A76 0.72495 0.00073 -0.00486 0.00184 -0.00367 0.72129 A77 2.11983 0.00048 0.01872 0.00305 0.02162 2.14145 A78 1.42347 0.00107 0.03385 0.01635 0.05064 1.47411 A79 1.38611 0.00116 0.01331 0.00911 0.02291 1.40902 A80 1.37534 0.00181 0.03915 0.01461 0.05447 1.42981 A81 2.06332 0.00123 0.00790 0.00984 0.01749 2.08080 A82 2.11618 -0.00037 -0.00138 -0.01285 -0.01720 2.09898 A83 2.11860 -0.00145 -0.00989 -0.00020 -0.01301 2.10559 A84 2.01389 0.00118 -0.00452 0.00564 -0.00207 2.01182 D1 -3.07653 -0.00084 0.01512 -0.01403 0.00116 -3.07537 D2 -0.18726 -0.00141 -0.05145 -0.00608 -0.05678 -0.24404 D3 -2.20434 -0.00198 -0.03997 -0.01092 -0.05014 -2.25448 D4 -1.86199 -0.00150 -0.04695 -0.01006 -0.05602 -1.91801 D5 0.39291 0.00222 0.10832 0.01430 0.12081 0.51372 D6 -3.00102 0.00165 0.04175 0.02225 0.06288 -2.93814 D7 1.26509 0.00108 0.05323 0.01740 0.06952 1.33461 D8 1.60744 0.00156 0.04625 0.01826 0.06364 1.67108 D9 -1.24136 0.00068 0.06883 -0.00607 0.06274 -1.17861 D10 1.64790 0.00011 0.00227 0.00188 0.00481 1.65271 D11 -0.36918 -0.00046 0.01374 -0.00297 0.01145 -0.35773 D12 -0.02682 0.00002 0.00677 -0.00210 0.00557 -0.02125 D13 2.54860 -0.00060 -0.00149 -0.00668 -0.00829 2.54031 D14 2.99583 -0.00073 -0.00162 -0.00226 -0.00422 2.99161 D15 2.10840 -0.00029 0.01726 -0.00837 0.00893 2.11733 D16 -2.04427 0.00012 0.00621 -0.00378 0.00202 -2.04225 D17 3.11750 -0.00033 0.00002 -0.00058 0.00007 3.11757 D18 -2.71846 -0.00046 -0.00011 0.00384 0.00414 -2.71432 D19 2.67730 -0.00002 0.01877 -0.00227 0.01729 2.69459 D20 -1.47537 0.00039 0.00772 0.00232 0.01038 -1.46499 D21 2.11148 -0.00087 -0.00471 -0.00673 -0.01096 2.10052 D22 2.55871 -0.00100 -0.00484 -0.00231 -0.00689 2.55181 D23 1.67128 -0.00056 0.01404 -0.00842 0.00625 1.67753 D24 -2.48139 -0.00015 0.00299 -0.00383 -0.00066 -2.48205 D25 1.96697 0.00168 0.01677 0.00950 0.02639 1.99336 D26 3.10221 0.00009 -0.01275 0.00261 -0.01000 3.09221 D27 -0.38531 -0.00188 -0.10513 -0.00811 -0.11084 -0.49615 D28 1.24871 -0.00060 -0.05484 0.00241 -0.05229 1.19642 D29 0.21261 0.00066 0.05362 -0.00500 0.04804 0.26064 D30 3.00828 -0.00130 -0.03876 -0.01571 -0.05280 2.95547 D31 -1.64088 -0.00002 0.01153 -0.00520 0.00574 -1.63514 D32 2.24654 0.00136 0.03040 -0.00028 0.03033 2.27688 D33 -1.24097 -0.00060 -0.06198 -0.01100 -0.07051 -1.31148 D34 0.39305 0.00068 -0.01170 -0.00049 -0.01196 0.38109 D35 1.91071 0.00084 0.03308 -0.00269 0.03072 1.94143 D36 -1.57680 -0.00113 -0.05930 -0.01341 -0.07013 -1.64693 D37 0.05722 0.00016 -0.00901 -0.00289 -0.01158 0.04564 D38 2.69792 0.00002 0.02291 -0.00549 0.01712 2.71504 D39 1.67248 -0.00044 0.03158 -0.00773 0.02374 1.69622 D40 2.11143 -0.00031 0.02684 -0.00828 0.01870 2.13013 D41 -1.43565 0.00033 -0.00044 0.00111 0.00050 -1.43516 D42 -2.46109 -0.00014 0.00824 -0.00113 0.00712 -2.45398 D43 -2.02214 0.00000 0.00349 -0.00168 0.00207 -2.02007 D44 3.12132 -0.00015 0.00363 -0.00245 0.00134 3.12266 D45 2.09588 -0.00061 0.01230 -0.00469 0.00796 2.10384 D46 2.53483 -0.00048 0.00755 -0.00524 0.00292 2.53774 D47 -2.70940 -0.00023 -0.00404 0.00088 -0.00259 -2.71199 D48 2.54834 -0.00069 0.00463 -0.00135 0.00403 2.55238 D49 2.98729 -0.00056 -0.00012 -0.00190 -0.00101 2.98628 D50 0.98694 -0.00231 -0.00798 -0.01477 -0.02140 0.96554 D51 -2.40002 -0.00023 -0.00169 -0.00735 -0.00858 -2.40860 D52 2.39726 0.00034 -0.00588 0.01251 0.00671 2.40397 D53 3.13282 0.00007 0.00162 0.00070 0.00240 3.13522 D54 -1.66573 -0.00048 0.00512 -0.01787 -0.01246 -1.67819 D55 3.13155 0.00008 0.00093 0.00198 0.00283 3.13438 D56 -2.41608 -0.00019 0.00843 -0.00983 -0.00148 -2.41756 D57 -3.10854 -0.00029 -0.00445 -0.00396 -0.00830 -3.11683 D58 1.68875 0.00028 -0.00864 0.01589 0.00699 1.69574 D59 2.42430 0.00001 -0.00114 0.00409 0.00269 2.42699 D60 -2.69288 -0.00004 -0.01880 0.00417 -0.01520 -2.70809 D61 -1.68529 0.00052 -0.01368 0.00998 -0.00411 -1.68940 D62 -2.14520 0.00024 -0.01260 0.01105 -0.00164 -2.14684 D63 1.44816 -0.00025 -0.00737 0.00061 -0.00713 1.44103 D64 2.45575 0.00031 -0.00225 0.00642 0.00396 2.45971 D65 1.99584 0.00003 -0.00117 0.00749 0.00643 2.00227 D66 -3.09599 0.00035 -0.00376 -0.00017 -0.00443 -3.10042 D67 -2.08839 0.00090 0.00137 0.00564 0.00666 -2.08173 D68 -2.54830 0.00063 0.00244 0.00670 0.00913 -2.53917 D69 2.73971 0.00039 -0.00290 -0.00446 -0.00777 2.73194 D70 -2.53588 0.00095 0.00223 0.00135 0.00332 -2.53256 D71 -2.99579 0.00067 0.00330 0.00241 0.00580 -2.99000 D72 -2.54750 0.00054 -0.01142 0.00584 -0.00611 -2.55360 D73 -2.99871 0.00048 -0.00471 0.00195 -0.00340 -3.00211 D74 -2.12754 0.00021 -0.02872 0.00821 -0.02062 -2.14816 D75 2.03040 -0.00002 -0.00619 0.00100 -0.00515 2.02524 D76 -3.09809 0.00031 -0.00589 -0.00052 -0.00670 -3.10479 D77 2.73388 0.00025 0.00082 -0.00442 -0.00400 2.72989 D78 -2.67813 -0.00002 -0.02319 0.00184 -0.02121 -2.69935 D79 1.47981 -0.00025 -0.00066 -0.00537 -0.00575 1.47406 D80 -2.07839 0.00050 -0.01194 0.00288 -0.00971 -2.08810 D81 -2.52961 0.00043 -0.00523 -0.00101 -0.00701 -2.53661 D82 -1.65844 0.00016 -0.02924 0.00525 -0.02422 -1.68266 D83 2.49951 -0.00006 -0.00671 -0.00196 -0.00876 2.49074 D84 1.99401 0.00114 0.01271 0.00334 0.01619 2.01019 D85 1.00646 -0.00244 -0.01144 -0.01792 -0.02751 0.97895 D86 -0.38869 -0.00057 0.00838 -0.00014 0.00801 -0.38068 D87 -0.04807 -0.00019 0.00379 0.00243 0.00625 -0.04182 D88 -1.30125 0.00093 0.05915 0.00259 0.06115 -1.24010 D89 1.56572 0.00031 -0.01296 0.00884 -0.00344 1.56228 D90 -2.19072 -0.00189 -0.03827 -0.00705 -0.04516 -2.23588 D91 -1.85010 -0.00151 -0.04286 -0.00449 -0.04692 -1.89702 D92 -3.10327 -0.00039 0.01250 -0.00432 0.00798 -3.09529 D93 -0.23630 -0.00101 -0.05961 0.00192 -0.05661 -0.29292 D94 1.30655 0.00073 0.05674 0.00924 0.06355 1.37010 D95 1.64717 0.00112 0.05214 0.01180 0.06179 1.70896 D96 0.39399 0.00223 0.10750 0.01196 0.11669 0.51068 D97 -3.02223 0.00161 0.03540 0.01821 0.05210 -2.97013 D98 0.41791 0.00054 -0.01621 -0.00008 -0.01733 0.40059 D99 2.15947 0.00210 0.04165 0.01530 0.05605 2.21552 D100 -1.27424 -0.00037 -0.04045 -0.01444 -0.05440 -1.32864 D101 0.07821 -0.00006 -0.00966 -0.00210 -0.01277 0.06543 D102 1.81977 0.00150 0.04820 0.01328 0.06060 1.88037 D103 -1.61394 -0.00097 -0.03391 -0.01646 -0.04985 -1.66379 D104 1.32248 -0.00111 -0.07663 -0.00191 -0.07832 1.24417 D105 3.06404 0.00045 -0.01877 0.01347 -0.00494 3.05910 D106 -0.36966 -0.00202 -0.10087 -0.01627 -0.11540 -0.48506 D107 -1.54386 -0.00047 -0.00401 -0.00849 -0.01329 -1.55715 D108 0.19769 0.00108 0.05385 0.00690 0.06009 0.25779 D109 3.04717 -0.00138 -0.02825 -0.02284 -0.05037 2.99681 Item Value Threshold Converged? Maximum Force 0.004518 0.000450 NO RMS Force 0.000996 0.000300 NO Maximum Displacement 0.076707 0.001800 NO RMS Displacement 0.020264 0.001200 NO Predicted change in Energy=-2.523027D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.595561 -1.922420 1.514914 2 1 0 1.487638 -1.322646 1.496902 3 1 0 0.636365 -2.765459 2.176556 4 6 0 -0.261435 -1.920197 0.429940 5 6 0 -1.453630 -2.608773 0.430628 6 1 0 -0.132718 -1.146652 -0.307391 7 1 0 -2.113157 -2.544762 -0.415819 8 1 0 -1.574343 -3.494599 1.022531 9 6 0 -0.574054 -0.737337 2.952793 10 1 0 0.093762 -0.834950 3.789564 11 1 0 -0.483370 0.183180 2.409930 12 6 0 -1.762686 -1.443496 2.939985 13 6 0 -2.631742 -1.401593 1.875767 14 1 0 -1.853456 -2.268625 3.625680 15 1 0 -3.509369 -2.022021 1.868362 16 1 0 -2.675019 -0.539940 1.239224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075107 0.000000 3 H 1.072450 1.807845 0.000000 4 C 1.382612 2.134182 2.138032 0.000000 5 C 2.417838 3.382621 2.727800 1.376760 0.000000 6 H 2.110213 2.431460 3.063008 1.076381 2.104110 7 H 3.384109 4.256500 3.785364 2.129381 1.074963 8 H 2.724458 3.783932 2.598201 2.133925 1.072198 9 C 2.199981 2.590903 2.486148 2.803868 3.261478 10 H 2.570686 2.727093 2.573534 3.548380 4.101624 11 H 2.529565 2.643106 3.162711 2.897207 3.557252 12 C 2.796699 3.558328 2.843563 2.963330 2.783929 13 C 3.288915 4.137519 3.554030 2.824486 2.221184 14 H 3.251596 4.073019 2.923356 3.587296 3.237888 15 H 4.121322 5.059366 4.223125 3.553660 2.576319 16 H 3.561453 4.243435 4.098388 2.895761 2.534894 6 7 8 9 10 6 H 0.000000 7 H 2.426645 0.000000 8 H 3.059384 1.805924 0.000000 9 C 3.315285 4.121064 3.511265 0.000000 10 H 4.115032 5.047692 4.184828 1.075031 0.000000 11 H 3.045528 4.252379 4.079358 1.072510 1.809160 12 C 3.645595 3.549231 2.814095 1.382632 2.130378 13 C 3.328107 2.612879 2.495352 2.415637 3.378177 14 H 4.437208 4.059238 2.890900 2.105822 2.423621 15 H 4.111197 2.727664 2.574537 3.382673 4.252376 16 H 3.037007 2.659731 3.160451 2.718333 3.775898 11 12 13 14 15 11 H 0.000000 12 C 2.136278 0.000000 13 C 2.722561 1.374619 0.000000 14 H 3.060479 1.076687 2.102302 0.000000 15 H 3.783236 2.129312 1.074809 2.427144 0.000000 16 H 2.587813 2.131045 1.072149 3.059165 1.813427 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 1.116941 -1.173640 -0.243532 2 1 0 1.427044 -2.078977 0.246422 3 1 0 0.922639 -1.276787 -1.293178 4 6 0 1.459166 0.054488 0.291444 5 6 0 1.024370 1.242411 -0.251935 6 1 0 1.828985 0.074153 1.302108 7 1 0 1.275433 2.174744 0.220578 8 1 0 0.807047 1.318836 -1.299092 9 6 0 -1.025605 -1.243951 0.250906 10 1 0 -1.253378 -2.168625 -0.247881 11 1 0 -0.873914 -1.329245 1.309203 12 6 0 -1.442259 -0.047338 -0.302438 13 6 0 -1.135874 1.169153 0.259572 14 1 0 -1.734361 -0.058473 -1.338684 15 1 0 -1.411683 2.080793 -0.238480 16 1 0 -0.968244 1.256842 1.314899 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5601743 3.6396676 2.3161234 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.4946428823 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.614084571 A.U. after 14 cycles Convg = 0.3488D-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 -0.006028356 0.008727491 0.013064362 2 1 0.000028022 -0.001065163 -0.000988178 3 1 -0.000069345 -0.001637024 -0.001660661 4 6 -0.003769280 0.004512519 0.001600594 5 6 -0.006949549 0.002348436 0.004084092 6 1 0.000839868 -0.000754534 -0.000570142 7 1 0.000463597 0.000315614 0.000118506 8 1 0.001794514 -0.000587149 0.000111215 9 6 0.010627217 -0.006034118 -0.007483497 10 1 -0.000842526 0.000949758 0.000186009 11 1 -0.001068251 0.000335841 -0.000578429 12 6 0.003335695 -0.004521926 -0.001783554 13 6 0.003618304 -0.006922707 -0.009358102 14 1 -0.001766480 0.001759045 0.001795331 15 1 -0.000471511 0.001756625 0.001083162 16 1 0.000258081 0.000817291 0.000379293 ------------------------------------------------------------------- Cartesian Forces: Max 0.013064362 RMS 0.004109442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003245023 RMS 0.000683936 Search for a local minimum. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -2.84D-03 DEPred=-2.52D-03 R= 1.12D+00 SS= 1.41D+00 RLast= 6.13D-01 DXNew= 1.4270D+00 1.8378D+00 Trust test= 1.12D+00 RLast= 6.13D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Eigenvalues --- 0.01268 0.01819 0.01857 0.02508 0.02713 Eigenvalues --- 0.03385 0.03829 0.03950 0.04025 0.04256 Eigenvalues --- 0.04482 0.04701 0.04821 0.05394 0.05439 Eigenvalues --- 0.05703 0.06006 0.06319 0.06543 0.06677 Eigenvalues --- 0.07256 0.07680 0.09387 0.09661 0.09796 Eigenvalues --- 0.10956 0.26004 0.26175 0.26496 0.26527 Eigenvalues --- 0.27705 0.28191 0.28996 0.29310 0.32029 Eigenvalues --- 0.32525 0.33117 0.34863 0.36535 0.36573 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.00714186D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.04094 -0.04094 Iteration 1 RMS(Cart)= 0.00293113 RMS(Int)= 0.00003457 Iteration 2 RMS(Cart)= 0.00001214 RMS(Int)= 0.00003073 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003073 Iteration 1 RMS(Cart)= 0.00000140 RMS(Int)= 0.00000541 Iteration 2 RMS(Cart)= 0.00000111 RMS(Int)= 0.00000584 Iteration 3 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000669 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03166 0.00040 0.00024 -0.00073 -0.00047 2.03118 R2 2.02664 0.00039 0.00024 0.00109 0.00136 2.02800 R3 2.61276 0.00229 0.00070 0.00425 0.00493 2.61768 R4 4.15736 -0.00325 0.00000 0.00000 0.00000 4.15736 R5 4.85789 -0.00167 0.00141 0.00562 0.00704 4.86493 R6 4.78019 -0.00133 0.00193 0.00518 0.00714 4.78732 R7 5.28500 -0.00162 0.00479 -0.01148 -0.00672 5.27828 R8 4.89610 -0.00183 0.00341 0.00326 0.00668 4.90277 R9 4.69814 -0.00077 0.00352 0.01522 0.01876 4.71690 R10 5.37356 -0.00050 0.00793 -0.00334 0.00463 5.37819 R11 2.60170 0.00152 0.00063 0.00218 0.00282 2.60452 R12 2.03407 -0.00005 0.00000 -0.00016 -0.00017 2.03390 R13 5.29854 -0.00112 0.00167 -0.00172 -0.00007 5.29848 R14 5.47493 -0.00058 0.00312 -0.00627 -0.00311 5.47182 R15 5.59988 -0.00136 0.00651 -0.01410 -0.00757 5.59231 R16 5.33751 -0.00146 0.00416 -0.01507 -0.01093 5.32658 R17 5.47220 -0.00090 0.00595 -0.01427 -0.00829 5.46390 R18 2.03139 0.00031 0.00003 -0.00080 -0.00076 2.03062 R19 2.02616 0.00031 -0.00001 0.00098 0.00099 2.02715 R20 5.26086 -0.00057 0.00244 0.00205 0.00447 5.26533 R21 4.19743 -0.00214 0.00000 0.00000 0.00000 4.19743 R22 4.86854 -0.00089 0.00380 0.00724 0.01104 4.87958 R23 4.79026 -0.00056 0.00175 0.00704 0.00882 4.79908 R24 4.93763 -0.00130 0.00074 -0.00005 0.00069 4.93831 R25 5.31787 -0.00013 0.00444 0.00449 0.00899 5.32686 R26 4.71553 -0.00047 0.00253 0.01030 0.01285 4.72838 R27 2.03151 0.00038 0.00005 -0.00080 -0.00074 2.03078 R28 2.02675 0.00070 0.00005 0.00063 0.00069 2.02744 R29 2.61279 0.00205 0.00073 0.00286 0.00361 2.61640 R30 2.59765 0.00202 0.00071 0.00398 0.00468 2.60233 R31 2.03464 -0.00006 -0.00004 -0.00019 -0.00023 2.03441 R32 2.03109 -0.00007 0.00028 -0.00082 -0.00053 2.03057 R33 2.02607 0.00062 0.00020 0.00094 0.00113 2.02720 A1 2.00127 0.00055 -0.00005 0.00321 0.00298 2.00425 A2 2.09471 -0.00024 -0.00071 -0.00202 -0.00279 2.09192 A3 1.51156 0.00042 0.00191 0.00163 0.00356 1.51512 A4 1.46608 0.00055 0.00206 0.00496 0.00703 1.47311 A5 2.23024 0.00114 0.00136 0.00466 0.00602 2.23625 A6 2.10480 -0.00104 -0.00084 -0.00446 -0.00542 2.09938 A7 1.36338 0.00118 0.00195 0.01075 0.01275 1.37612 A8 2.04011 0.00147 0.00174 0.00878 0.01050 2.05061 A9 2.18058 0.00033 0.00044 -0.00294 -0.00252 2.17806 A10 0.72506 0.00054 -0.00018 0.00017 -0.00003 0.72502 A11 0.81218 0.00073 -0.00061 0.00167 0.00105 0.81323 A12 0.81962 0.00057 -0.00078 0.00019 -0.00062 0.81901 A13 2.13595 0.00012 -0.00057 -0.00053 -0.00120 2.13475 A14 2.05395 -0.00006 -0.00002 0.00122 0.00118 2.05514 A15 1.68985 0.00024 -0.00080 0.00226 0.00145 1.69129 A16 1.87348 0.00009 -0.00122 0.00232 0.00108 1.87456 A17 2.05254 0.00000 0.00002 0.00309 0.00309 2.05563 A18 1.68504 0.00069 -0.00164 0.00706 0.00539 1.69043 A19 1.87175 0.00051 -0.00223 0.00618 0.00393 1.87567 A20 1.90341 0.00019 0.00027 0.00154 0.00180 1.90521 A21 1.52634 0.00001 0.00046 0.00112 0.00159 1.52793 A22 2.12375 0.00045 -0.00018 0.00420 0.00401 2.12776 A23 1.89553 0.00022 0.00021 0.00335 0.00355 1.89908 A24 1.51934 0.00004 0.00056 0.00219 0.00274 1.52208 A25 0.88716 0.00101 -0.00044 0.00294 0.00249 0.88966 A26 0.99384 0.00081 -0.00071 0.00157 0.00084 0.99468 A27 0.74591 0.00041 -0.00082 0.00083 -0.00002 0.74589 A28 0.99152 0.00074 -0.00087 0.00092 0.00004 0.99155 A29 0.92618 0.00045 -0.00101 -0.00118 -0.00220 0.92398 A30 0.74417 0.00047 -0.00087 0.00202 0.00116 0.74532 A31 2.09568 -0.00006 -0.00053 0.00009 -0.00049 2.09519 A32 2.10711 -0.00089 -0.00120 -0.00489 -0.00618 2.10093 A33 2.18626 -0.00024 0.00146 -0.00919 -0.00774 2.17853 A34 1.99854 0.00066 0.00032 0.00619 0.00645 2.00499 A35 2.23537 0.00078 0.00024 0.00089 0.00111 2.23648 A36 1.50706 0.00029 0.00068 0.00055 0.00123 1.50829 A37 1.47762 0.00031 0.00050 0.00168 0.00219 1.47981 A38 1.35948 0.00092 0.00165 0.00849 0.01016 1.36964 A39 2.03078 0.00099 0.00129 0.00564 0.00691 2.03769 A40 0.81354 0.00047 -0.00050 -0.00022 -0.00074 0.81281 A41 0.81944 0.00044 -0.00033 -0.00065 -0.00101 0.81843 A42 0.72521 0.00029 -0.00038 -0.00076 -0.00117 0.72405 A43 0.72702 0.00050 -0.00048 -0.00048 -0.00099 0.72604 A44 0.80982 0.00069 -0.00039 0.00016 -0.00025 0.80956 A45 1.49327 0.00050 0.00098 0.00275 0.00375 1.49702 A46 1.41232 0.00075 0.00137 0.00559 0.00698 1.41930 A47 2.16942 0.00017 0.00174 -0.00714 -0.00541 2.16401 A48 0.82390 0.00044 -0.00043 -0.00078 -0.00125 0.82265 A49 1.43691 0.00076 0.00102 0.00671 0.00776 1.44467 A50 2.09550 0.00099 0.00083 0.00245 0.00323 2.09873 A51 2.20532 0.00121 0.00071 0.00500 0.00570 2.21102 A52 2.00357 0.00042 0.00025 0.00433 0.00450 2.00807 A53 2.08849 -0.00007 -0.00068 0.00174 0.00100 2.08949 A54 2.10175 -0.00090 -0.00115 -0.00572 -0.00697 2.09478 A55 0.89619 0.00094 -0.00057 0.00192 0.00132 0.89752 A56 1.01402 0.00060 -0.00116 -0.00093 -0.00211 1.01191 A57 1.71512 0.00036 -0.00109 0.00085 -0.00025 1.71488 A58 1.83834 0.00058 0.00043 0.00716 0.00757 1.84591 A59 0.75304 0.00038 -0.00108 0.00130 0.00021 0.75326 A60 1.01190 0.00057 -0.00108 -0.00089 -0.00200 1.00990 A61 0.95422 0.00017 -0.00150 -0.00438 -0.00589 0.94833 A62 1.91740 0.00005 -0.00184 -0.00133 -0.00318 1.91422 A63 1.45638 0.00041 0.00084 0.00631 0.00717 1.46355 A64 0.75495 0.00025 -0.00100 0.00038 -0.00062 0.75433 A65 2.04752 0.00084 0.00019 0.00981 0.00999 2.05750 A66 1.69783 0.00033 -0.00200 0.00537 0.00335 1.70118 A67 1.83654 0.00054 0.00066 0.00604 0.00668 1.84322 A68 1.89762 0.00002 -0.00272 0.00317 0.00043 1.89805 A69 1.45152 0.00044 0.00089 0.00592 0.00684 1.45836 A70 2.13544 0.00014 -0.00067 0.00067 -0.00008 2.13536 A71 2.04652 0.00002 -0.00005 0.00278 0.00269 2.04921 A72 2.05230 -0.00004 0.00002 0.00077 0.00077 2.05307 A73 0.80121 0.00056 -0.00047 0.00181 0.00134 0.80255 A74 0.81668 0.00033 -0.00081 0.00054 -0.00029 0.81639 A75 2.18429 0.00112 0.00160 0.00735 0.00895 2.19324 A76 0.72129 0.00042 -0.00015 0.00087 0.00070 0.72199 A77 2.14145 0.00019 0.00088 -0.00038 0.00050 2.14195 A78 1.47411 0.00054 0.00207 0.00400 0.00609 1.48021 A79 1.40902 0.00062 0.00094 0.00471 0.00567 1.41469 A80 1.42981 0.00079 0.00223 0.00744 0.00970 1.43951 A81 2.08080 0.00081 0.00072 0.00364 0.00433 2.08513 A82 2.09898 -0.00012 -0.00070 -0.00062 -0.00142 2.09757 A83 2.10559 -0.00067 -0.00053 -0.00378 -0.00440 2.10119 A84 2.01182 0.00031 -0.00008 0.00142 0.00121 2.01302 D1 -3.07537 -0.00092 0.00005 -0.01337 -0.01330 -3.08867 D2 -0.24404 -0.00069 -0.00232 0.00117 -0.00113 -0.24518 D3 -2.25448 -0.00108 -0.00205 -0.00471 -0.00674 -2.26123 D4 -1.91801 -0.00076 -0.00229 -0.00317 -0.00544 -1.92345 D5 0.51372 0.00082 0.00495 -0.00577 -0.00088 0.51284 D6 -2.93814 0.00106 0.00257 0.00877 0.01129 -2.92685 D7 1.33461 0.00067 0.00285 0.00288 0.00568 1.34029 D8 1.67108 0.00099 0.00261 0.00443 0.00699 1.67807 D9 -1.17861 -0.00024 0.00257 -0.01532 -0.01275 -1.19136 D10 1.65271 0.00000 0.00020 -0.00078 -0.00058 1.65214 D11 -0.35773 -0.00040 0.00047 -0.00667 -0.00619 -0.36391 D12 -0.02125 -0.00007 0.00023 -0.00513 -0.00488 -0.02613 D13 2.54031 -0.00029 -0.00034 0.00077 0.00041 2.54072 D14 2.99161 -0.00031 -0.00017 0.00162 0.00142 2.99303 D15 2.11733 -0.00018 0.00037 -0.00025 0.00011 2.11744 D16 -2.04225 0.00013 0.00008 0.00338 0.00345 -2.03880 D17 3.11757 -0.00019 0.00000 -0.00286 -0.00284 3.11473 D18 -2.71432 -0.00020 0.00017 -0.00200 -0.00184 -2.71616 D19 2.69459 -0.00007 0.00071 -0.00387 -0.00315 2.69144 D20 -1.46499 0.00023 0.00042 -0.00025 0.00019 -1.46480 D21 2.10052 -0.00030 -0.00045 -0.00215 -0.00258 2.09793 D22 2.55181 -0.00032 -0.00028 -0.00129 -0.00158 2.55024 D23 1.67753 -0.00019 0.00026 -0.00316 -0.00289 1.67465 D24 -2.48205 0.00012 -0.00003 0.00047 0.00045 -2.48159 D25 1.99336 0.00058 0.00108 0.00303 0.00415 1.99751 D26 3.09221 0.00018 -0.00041 0.00429 0.00387 3.09608 D27 -0.49615 -0.00042 -0.00454 0.00942 0.00492 -0.49123 D28 1.19642 0.00001 -0.00214 0.01119 0.00903 1.20546 D29 0.26064 -0.00005 0.00197 -0.00992 -0.00798 0.25267 D30 2.95547 -0.00065 -0.00216 -0.00479 -0.00693 2.94854 D31 -1.63514 -0.00022 0.00024 -0.00302 -0.00282 -1.63796 D32 2.27688 0.00061 0.00124 -0.00245 -0.00120 2.27568 D33 -1.31148 0.00001 -0.00289 0.00268 -0.00015 -1.31163 D34 0.38109 0.00044 -0.00049 0.00445 0.00396 0.38505 D35 1.94143 0.00025 0.00126 -0.00399 -0.00272 1.93871 D36 -1.64693 -0.00035 -0.00287 0.00114 -0.00168 -1.64860 D37 0.04564 0.00008 -0.00047 0.00291 0.00244 0.04808 D38 2.71504 -0.00021 0.00070 -0.00793 -0.00724 2.70779 D39 1.69622 -0.00036 0.00097 -0.00757 -0.00660 1.68962 D40 2.13013 -0.00024 0.00077 -0.00270 -0.00194 2.12819 D41 -1.43516 0.00019 0.00002 -0.00055 -0.00053 -1.43569 D42 -2.45398 0.00004 0.00029 -0.00019 0.00011 -2.45387 D43 -2.02007 0.00016 0.00008 0.00468 0.00477 -2.01529 D44 3.12266 -0.00018 0.00005 -0.00440 -0.00434 3.11831 D45 2.10384 -0.00033 0.00033 -0.00404 -0.00370 2.10013 D46 2.53774 -0.00022 0.00012 0.00083 0.00096 2.53871 D47 -2.71199 -0.00017 -0.00011 -0.00309 -0.00320 -2.71519 D48 2.55238 -0.00031 0.00017 -0.00274 -0.00256 2.54982 D49 2.98628 -0.00020 -0.00004 0.00214 0.00211 2.98839 D50 0.96554 -0.00109 -0.00088 -0.00794 -0.00880 0.95674 D51 -2.40860 -0.00006 -0.00035 -0.00263 -0.00296 -2.41156 D52 2.40397 0.00026 0.00027 0.00665 0.00694 2.41090 D53 3.13522 0.00001 0.00010 0.00061 0.00071 3.13593 D54 -1.67819 -0.00018 -0.00051 -0.00767 -0.00818 -1.68637 D55 3.13438 0.00014 0.00012 0.00161 0.00172 3.13610 D56 -2.41756 -0.00011 -0.00006 -0.00443 -0.00450 -2.42206 D57 -3.11683 -0.00012 -0.00034 -0.00290 -0.00324 -3.12007 D58 1.69574 0.00019 0.00029 0.00637 0.00666 1.70240 D59 2.42699 -0.00006 0.00011 0.00034 0.00043 2.42742 D60 -2.70809 0.00002 -0.00062 0.00568 0.00505 -2.70304 D61 -1.68940 0.00018 -0.00017 0.00575 0.00557 -1.68383 D62 -2.14684 0.00006 -0.00007 0.00202 0.00195 -2.14489 D63 1.44103 -0.00010 -0.00029 0.00207 0.00177 1.44280 D64 2.45971 0.00006 0.00016 0.00214 0.00229 2.46201 D65 2.00227 -0.00007 0.00026 -0.00159 -0.00133 2.00094 D66 -3.10042 0.00018 -0.00018 0.00210 0.00191 -3.09851 D67 -2.08173 0.00033 0.00027 0.00217 0.00243 -2.07930 D68 -2.53917 0.00021 0.00037 -0.00156 -0.00119 -2.54036 D69 2.73194 0.00014 -0.00032 0.00143 0.00111 2.73305 D70 -2.53256 0.00029 0.00014 0.00150 0.00163 -2.53093 D71 -2.99000 0.00017 0.00024 -0.00224 -0.00199 -2.99199 D72 -2.55360 0.00027 -0.00025 0.00129 0.00103 -2.55257 D73 -3.00211 0.00019 -0.00014 -0.00050 -0.00064 -3.00275 D74 -2.14816 0.00011 -0.00084 0.00338 0.00254 -2.14563 D75 2.02524 -0.00021 -0.00021 -0.00362 -0.00383 2.02141 D76 -3.10479 0.00028 -0.00027 0.00285 0.00257 -3.10222 D77 2.72989 0.00019 -0.00016 0.00106 0.00090 2.73079 D78 -2.69935 0.00011 -0.00087 0.00494 0.00408 -2.69527 D79 1.47406 -0.00020 -0.00024 -0.00206 -0.00229 1.47177 D80 -2.08810 0.00023 -0.00040 0.00220 0.00178 -2.08632 D81 -2.53661 0.00015 -0.00029 0.00040 0.00011 -2.53650 D82 -1.68266 0.00007 -0.00099 0.00428 0.00328 -1.67938 D83 2.49074 -0.00025 -0.00036 -0.00272 -0.00309 2.48766 D84 2.01019 0.00031 0.00066 0.00192 0.00261 2.01280 D85 0.97895 -0.00099 -0.00113 -0.00771 -0.00880 0.97014 D86 -0.38068 -0.00026 0.00033 -0.00209 -0.00176 -0.38244 D87 -0.04182 0.00004 0.00026 -0.00047 -0.00022 -0.04204 D88 -1.24010 0.00020 0.00250 -0.00516 -0.00268 -1.24277 D89 1.56228 0.00058 -0.00014 0.00918 0.00905 1.57133 D90 -2.23588 -0.00106 -0.00185 -0.00193 -0.00376 -2.23964 D91 -1.89702 -0.00076 -0.00192 -0.00031 -0.00222 -1.89924 D92 -3.09529 -0.00060 0.00033 -0.00500 -0.00468 -3.09997 D93 -0.29292 -0.00022 -0.00232 0.00934 0.00705 -0.28586 D94 1.37010 0.00020 0.00260 -0.00394 -0.00138 1.36872 D95 1.70896 0.00050 0.00253 -0.00232 0.00016 1.70912 D96 0.51068 0.00066 0.00478 -0.00701 -0.00229 0.50839 D97 -2.97013 0.00104 0.00213 0.00733 0.00944 -2.96069 D98 0.40059 0.00032 -0.00071 0.00194 0.00121 0.40180 D99 2.21552 0.00114 0.00229 0.00680 0.00905 2.22458 D100 -1.32864 -0.00017 -0.00223 -0.00148 -0.00369 -1.33233 D101 0.06543 -0.00007 -0.00052 -0.00025 -0.00078 0.06465 D102 1.88037 0.00075 0.00248 0.00460 0.00706 1.88743 D103 -1.66379 -0.00056 -0.00204 -0.00368 -0.00569 -1.66948 D104 1.24417 -0.00018 -0.00321 0.00738 0.00419 1.24835 D105 3.05910 0.00064 -0.00020 0.01224 0.01203 3.07113 D106 -0.48506 -0.00067 -0.00472 0.00396 -0.00071 -0.48577 D107 -1.55715 -0.00058 -0.00054 -0.00737 -0.00792 -1.56507 D108 0.25779 0.00024 0.00246 -0.00251 -0.00008 0.25771 D109 2.99681 -0.00106 -0.00206 -0.01079 -0.01282 2.98399 Item Value Threshold Converged? Maximum Force 0.001395 0.000450 NO RMS Force 0.000381 0.000300 NO Maximum Displacement 0.018027 0.001800 NO RMS Displacement 0.002934 0.001200 NO Predicted change in Energy=-1.728748D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.594923 -1.922860 1.517167 2 1 0 1.489504 -1.327400 1.495582 3 1 0 0.635468 -2.773736 2.169900 4 6 0 -0.264333 -1.916207 0.430675 5 6 0 -1.454267 -2.611642 0.428194 6 1 0 -0.133295 -1.143660 -0.307166 7 1 0 -2.113187 -2.547439 -0.418198 8 1 0 -1.564804 -3.499618 1.019811 9 6 0 -0.572212 -0.735206 2.954941 10 1 0 0.093815 -0.828927 3.793081 11 1 0 -0.489872 0.185235 2.409905 12 6 0 -1.760748 -1.445215 2.939957 13 6 0 -2.630830 -1.403014 1.873388 14 1 0 -1.856765 -2.265529 3.630506 15 1 0 -3.512103 -2.017801 1.870492 16 1 0 -2.672946 -0.537270 1.241326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074856 0.000000 3 H 1.073170 1.809964 0.000000 4 C 1.385219 2.134634 2.137733 0.000000 5 C 2.420633 3.384432 2.725217 1.378252 0.000000 6 H 2.113208 2.432517 3.063332 1.076294 2.107295 7 H 3.386679 4.257984 3.782138 2.130094 1.074559 8 H 2.719916 3.778053 2.586659 2.132017 1.072721 9 C 2.199982 2.594436 2.496074 2.803832 3.268560 10 H 2.574409 2.734031 2.590441 3.551932 4.110607 11 H 2.533343 2.653673 3.174823 2.895562 3.560865 12 C 2.793145 3.558684 2.846016 2.959322 2.786294 13 C 3.286733 4.138310 3.554645 2.818705 2.221186 14 H 3.254903 4.078664 2.933065 3.591209 3.246013 15 H 4.123289 5.062932 4.226515 3.554069 2.582161 16 H 3.560185 4.244401 4.099955 2.891373 2.539563 6 7 8 9 10 6 H 0.000000 7 H 2.429587 0.000000 8 H 3.059513 1.809763 0.000000 9 C 3.316749 4.127573 3.517377 0.000000 10 H 4.118575 5.055592 4.192210 1.074641 0.000000 11 H 3.045585 4.254507 4.082399 1.072873 1.811737 12 C 3.644632 3.551946 2.818852 1.384541 2.132377 13 C 3.325622 2.613241 2.502150 2.419428 3.382083 14 H 4.442318 4.066599 2.902403 2.109111 2.427965 15 H 4.113716 2.734152 2.590639 3.385858 4.255868 16 H 3.035681 2.666108 3.170576 2.718223 3.775113 11 12 13 14 15 11 H 0.000000 12 C 2.134115 0.000000 13 C 2.719207 1.377096 0.000000 14 H 3.060147 1.076565 2.104892 0.000000 15 H 3.778652 2.130459 1.074529 2.428819 0.000000 16 H 2.579419 2.131154 1.072748 3.059609 1.814389 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 1.101131 -1.187103 -0.244501 2 1 0 1.405828 -2.095282 0.243029 3 1 0 0.915441 -1.281103 -1.297296 4 6 0 1.456041 0.038114 0.295602 5 6 0 1.041605 1.232783 -0.252657 6 1 0 1.827598 0.051837 1.305634 7 1 0 1.303702 2.161416 0.220231 8 1 0 0.832233 1.304213 -1.302320 9 6 0 -1.041764 -1.234861 0.251121 10 1 0 -1.283597 -2.156976 -0.244937 11 1 0 -0.894488 -1.314109 1.310878 12 6 0 -1.440923 -0.031251 -0.304711 13 6 0 -1.119280 1.183313 0.259004 14 1 0 -1.740878 -0.038071 -1.338622 15 1 0 -1.391400 2.097516 -0.235764 16 1 0 -0.955295 1.264587 1.316025 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5496519 3.6403016 2.3154788 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.3554056995 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.614361813 A.U. after 11 cycles Convg = 0.6559D-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 -0.007723701 0.008259126 0.010583820 2 1 0.000101495 -0.000874833 -0.000564365 3 1 -0.000074863 -0.000710374 -0.001328878 4 6 -0.002780733 0.002820943 0.002351123 5 6 -0.004649572 0.003907552 0.005016235 6 1 0.000487563 -0.000478940 -0.000289315 7 1 0.000204204 -0.000004357 0.000082859 8 1 0.000994732 -0.000183717 -0.000233044 9 6 0.008227645 -0.007434621 -0.008687118 10 1 -0.000663087 0.000987682 0.000250474 11 1 -0.000304519 0.000078301 -0.000352793 12 6 0.002381156 -0.003218091 -0.002369023 13 6 0.005336369 -0.006125714 -0.006846044 14 1 -0.001379909 0.001448273 0.001461552 15 1 -0.000447274 0.001406983 0.000775177 16 1 0.000290495 0.000121789 0.000149341 ------------------------------------------------------------------- Cartesian Forces: Max 0.010583820 RMS 0.003741334 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003007970 RMS 0.000559249 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= -2.77D-04 DEPred=-1.73D-04 R= 1.60D+00 SS= 1.41D+00 RLast= 7.56D-02 DXNew= 2.4000D+00 2.2682D-01 Trust test= 1.60D+00 RLast= 7.56D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.01284 0.01606 0.01823 0.01888 0.02513 Eigenvalues --- 0.02976 0.03382 0.03880 0.03977 0.04033 Eigenvalues --- 0.04276 0.04686 0.04764 0.05247 0.05438 Eigenvalues --- 0.05688 0.05815 0.06001 0.06387 0.06537 Eigenvalues --- 0.07148 0.07666 0.09378 0.09666 0.09786 Eigenvalues --- 0.10851 0.25842 0.26139 0.26209 0.26464 Eigenvalues --- 0.27672 0.28151 0.29253 0.29735 0.32032 Eigenvalues --- 0.32511 0.33242 0.36507 0.36537 0.39967 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-6.80525320D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.60728 -1.65664 0.04936 Iteration 1 RMS(Cart)= 0.00644061 RMS(Int)= 0.00010907 Iteration 2 RMS(Cart)= 0.00005349 RMS(Int)= 0.00008199 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008199 Iteration 1 RMS(Cart)= 0.00000166 RMS(Int)= 0.00000646 Iteration 2 RMS(Cart)= 0.00000132 RMS(Int)= 0.00000697 Iteration 3 RMS(Cart)= 0.00000105 RMS(Int)= 0.00000798 Iteration 4 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000905 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03118 0.00043 -0.00105 0.00004 -0.00096 2.03022 R2 2.02800 0.00020 0.00189 -0.00098 0.00102 2.02901 R3 2.61768 0.00081 0.00707 -0.00431 0.00289 2.62057 R4 4.15736 -0.00301 0.00001 0.00000 0.00006 4.15743 R5 4.86493 -0.00149 0.00960 0.00878 0.01839 4.88331 R6 4.78732 -0.00148 0.00915 0.00006 0.00918 4.79651 R7 5.27828 -0.00179 -0.01656 -0.00264 -0.01929 5.25899 R8 4.90277 -0.00168 0.00662 0.00745 0.01403 4.91680 R9 4.71690 -0.00109 0.02590 0.00877 0.03479 4.75169 R10 5.37819 -0.00071 -0.00212 0.00157 -0.00066 5.37753 R11 2.60452 0.00041 0.00378 -0.00370 0.00023 2.60475 R12 2.03390 -0.00009 -0.00026 -0.00041 -0.00068 2.03322 R13 5.29848 -0.00165 -0.00212 -0.00620 -0.00834 5.29013 R14 5.47182 -0.00084 -0.00876 -0.00842 -0.01740 5.45442 R15 5.59231 -0.00127 -0.02002 -0.00361 -0.02370 5.56860 R16 5.32658 -0.00161 -0.02257 -0.00725 -0.02989 5.29669 R17 5.46390 -0.00105 -0.02051 -0.01112 -0.03174 5.43217 R18 2.03062 0.00030 -0.00126 0.00014 -0.00109 2.02953 R19 2.02715 0.00016 0.00160 -0.00087 0.00082 2.02797 R20 5.26533 -0.00107 0.00424 -0.00085 0.00340 5.26873 R21 4.19743 -0.00187 0.00001 0.00000 0.00006 4.19750 R22 4.87958 -0.00075 0.01317 0.01209 0.02524 4.90481 R23 4.79908 -0.00079 0.01207 -0.00128 0.01093 4.81000 R24 4.93831 -0.00104 0.00021 0.00207 0.00228 4.94060 R25 5.32686 -0.00042 0.00910 0.00429 0.01319 5.34004 R26 4.72838 -0.00065 0.01760 0.00622 0.02371 4.75209 R27 2.03078 0.00040 -0.00125 0.00000 -0.00122 2.02956 R28 2.02744 0.00063 0.00104 -0.00018 0.00086 2.02829 R29 2.61640 0.00088 0.00492 -0.00300 0.00204 2.61844 R30 2.60233 0.00046 0.00667 -0.00478 0.00204 2.60438 R31 2.03441 -0.00004 -0.00032 -0.00010 -0.00042 2.03399 R32 2.03057 -0.00001 -0.00119 0.00011 -0.00106 2.02951 R33 2.02720 0.00041 0.00158 -0.00075 0.00082 2.02802 A1 2.00425 0.00017 0.00485 -0.00130 0.00340 2.00765 A2 2.09192 -0.00029 -0.00362 0.00067 -0.00289 2.08903 A3 1.51512 0.00037 0.00342 0.00231 0.00577 1.52089 A4 1.47311 0.00034 0.00882 0.00577 0.01455 1.48766 A5 2.23625 0.00085 0.00803 0.00422 0.01222 2.24847 A6 2.09938 -0.00056 -0.00770 -0.00277 -0.01040 2.08898 A7 1.37612 0.00083 0.01814 0.00782 0.02600 1.40213 A8 2.05061 0.00116 0.01477 0.00550 0.02016 2.07077 A9 2.17806 0.00042 -0.00457 -0.00268 -0.00737 2.17069 A10 0.72502 0.00041 0.00016 -0.00137 -0.00120 0.72383 A11 0.81323 0.00048 0.00242 -0.00095 0.00149 0.81473 A12 0.81901 0.00051 -0.00005 -0.00019 -0.00023 0.81877 A13 2.13475 -0.00012 -0.00123 -0.00202 -0.00347 2.13129 A14 2.05514 0.00002 0.00193 0.00151 0.00339 2.05853 A15 1.69129 -0.00009 0.00329 -0.00004 0.00325 1.69454 A16 1.87456 -0.00010 0.00321 0.00046 0.00368 1.87824 A17 2.05563 0.00008 0.00494 0.00197 0.00679 2.06241 A18 1.69043 0.00030 0.01064 0.00090 0.01158 1.70201 A19 1.87567 0.00031 0.00900 0.00159 0.01064 1.88631 A20 1.90521 0.00014 0.00257 0.00066 0.00310 1.90831 A21 1.52793 -0.00006 0.00200 0.00016 0.00208 1.53001 A22 2.12776 0.00028 0.00666 0.00139 0.00798 2.13574 A23 1.89908 0.00019 0.00546 0.00157 0.00694 1.90602 A24 1.52208 0.00003 0.00373 0.00103 0.00468 1.52676 A25 0.88966 0.00050 0.00453 -0.00090 0.00370 0.89335 A26 0.99468 0.00045 0.00221 -0.00126 0.00096 0.99564 A27 0.74589 0.00034 0.00097 0.00040 0.00141 0.74730 A28 0.99155 0.00045 0.00111 -0.00061 0.00053 0.99209 A29 0.92398 0.00028 -0.00232 -0.00161 -0.00395 0.92004 A30 0.74532 0.00027 0.00290 -0.00020 0.00273 0.74805 A31 2.09519 -0.00014 -0.00015 0.00120 0.00103 2.09622 A32 2.10093 -0.00031 -0.00850 -0.00018 -0.00850 2.09243 A33 2.17853 -0.00008 -0.01420 -0.00381 -0.01806 2.16046 A34 2.00499 0.00015 0.00999 -0.00202 0.00802 2.01301 A35 2.23648 0.00050 0.00150 0.00022 0.00172 2.23820 A36 1.50829 0.00027 0.00117 0.00006 0.00124 1.50953 A37 1.47981 0.00022 0.00291 0.00267 0.00556 1.48537 A38 1.36964 0.00057 0.01435 0.00559 0.01986 1.38950 A39 2.03769 0.00071 0.00954 0.00386 0.01318 2.05087 A40 0.81281 0.00020 -0.00058 -0.00173 -0.00230 0.81050 A41 0.81843 0.00028 -0.00122 -0.00118 -0.00238 0.81605 A42 0.72405 0.00019 -0.00142 -0.00138 -0.00281 0.72123 A43 0.72604 0.00039 -0.00101 -0.00176 -0.00280 0.72324 A44 0.80956 0.00044 0.00007 -0.00052 -0.00041 0.80915 A45 1.49702 0.00047 0.00484 0.00294 0.00786 1.50488 A46 1.41930 0.00041 0.00956 0.00226 0.01177 1.43107 A47 2.16401 0.00035 -0.01079 -0.00120 -0.01205 2.15196 A48 0.82265 0.00031 -0.00149 -0.00155 -0.00305 0.81961 A49 1.44467 0.00061 0.01124 0.00787 0.01909 1.46376 A50 2.09873 0.00070 0.00419 -0.00072 0.00313 2.10186 A51 2.21102 0.00092 0.00830 0.00522 0.01351 2.22452 A52 2.00807 -0.00006 0.00693 -0.00251 0.00447 2.01254 A53 2.08949 -0.00021 0.00242 -0.00023 0.00229 2.09178 A54 2.09478 -0.00029 -0.00981 0.00058 -0.00913 2.08565 A55 0.89752 0.00045 0.00282 -0.00169 0.00111 0.89863 A56 1.01191 0.00032 -0.00200 -0.00268 -0.00472 1.00719 A57 1.71488 0.00007 0.00092 -0.00181 -0.00088 1.71399 A58 1.84591 0.00051 0.01164 0.00643 0.01795 1.86386 A59 0.75326 0.00020 0.00165 -0.00134 0.00030 0.75356 A60 1.00990 0.00024 -0.00191 -0.00356 -0.00557 1.00433 A61 0.94833 0.00004 -0.00766 -0.00480 -0.01253 0.93579 A62 1.91422 -0.00009 -0.00290 -0.00352 -0.00649 1.90773 A63 1.46355 0.00038 0.01052 0.00653 0.01708 1.48063 A64 0.75433 0.00016 0.00020 -0.00080 -0.00058 0.75375 A65 2.05750 0.00065 0.01582 0.00808 0.02382 2.08132 A66 1.70118 -0.00006 0.00780 -0.00145 0.00633 1.70750 A67 1.84322 0.00047 0.00993 0.00670 0.01651 1.85973 A68 1.89805 -0.00018 0.00398 -0.00204 0.00192 1.89997 A69 1.45836 0.00038 0.00992 0.00697 0.01691 1.47528 A70 2.13536 -0.00013 0.00069 -0.00263 -0.00193 2.13343 A71 2.04921 0.00010 0.00437 0.00250 0.00655 2.05576 A72 2.05307 0.00006 0.00122 0.00225 0.00336 2.05643 A73 0.80255 0.00033 0.00271 0.00020 0.00293 0.80548 A74 0.81639 0.00026 0.00050 -0.00048 0.00002 0.81641 A75 2.19324 0.00082 0.01246 0.00728 0.01974 2.21298 A76 0.72199 0.00026 0.00131 -0.00122 0.00009 0.72208 A77 2.14195 0.00027 -0.00026 0.00085 0.00052 2.14247 A78 1.48021 0.00046 0.00730 0.00483 0.01216 1.49237 A79 1.41469 0.00033 0.00799 0.00117 0.00921 1.42390 A80 1.43951 0.00055 0.01290 0.00835 0.02125 1.46075 A81 2.08513 0.00052 0.00610 -0.00116 0.00485 2.08999 A82 2.09757 -0.00021 -0.00143 -0.00037 -0.00186 2.09571 A83 2.10119 -0.00020 -0.00642 -0.00112 -0.00749 2.09371 A84 2.01302 -0.00001 0.00204 -0.00148 0.00050 2.01352 D1 -3.08867 -0.00071 -0.02144 -0.00983 -0.03123 -3.11990 D2 -0.24518 -0.00073 0.00098 -0.00381 -0.00289 -0.24807 D3 -2.26123 -0.00091 -0.00837 -0.00624 -0.01463 -2.27586 D4 -1.92345 -0.00071 -0.00597 -0.00586 -0.01183 -1.93528 D5 0.51284 0.00093 -0.00737 -0.00112 -0.00846 0.50438 D6 -2.92685 0.00091 0.01505 0.00490 0.01988 -2.90697 D7 1.34029 0.00073 0.00570 0.00248 0.00814 1.34843 D8 1.67807 0.00093 0.00810 0.00286 0.01094 1.68901 D9 -1.19136 -0.00008 -0.02358 -0.00804 -0.03155 -1.22291 D10 1.65214 -0.00010 -0.00116 -0.00203 -0.00321 1.64893 D11 -0.36391 -0.00028 -0.01051 -0.00445 -0.01495 -0.37886 D12 -0.02613 -0.00008 -0.00811 -0.00407 -0.01215 -0.03828 D13 2.54072 -0.00013 0.00107 0.00483 0.00587 2.54660 D14 2.99303 -0.00010 0.00248 0.00550 0.00793 3.00096 D15 2.11744 -0.00011 -0.00027 0.00432 0.00402 2.12146 D16 -2.03880 0.00016 0.00544 0.00825 0.01369 -2.02511 D17 3.11473 -0.00007 -0.00457 -0.00298 -0.00758 3.10715 D18 -2.71616 -0.00004 -0.00316 -0.00232 -0.00552 -2.72168 D19 2.69144 -0.00005 -0.00591 -0.00349 -0.00943 2.68201 D20 -1.46480 0.00023 -0.00020 0.00044 0.00024 -1.46456 D21 2.09793 -0.00016 -0.00361 -0.00156 -0.00518 2.09275 D22 2.55024 -0.00013 -0.00220 -0.00089 -0.00312 2.54711 D23 1.67465 -0.00014 -0.00495 -0.00206 -0.00703 1.66762 D24 -2.48159 0.00014 0.00076 0.00186 0.00264 -2.47895 D25 1.99751 0.00040 0.00536 0.00496 0.01047 2.00798 D26 3.09608 0.00008 0.00672 0.00451 0.01115 3.10723 D27 -0.49123 -0.00063 0.01338 0.00143 0.01455 -0.47668 D28 1.20546 -0.00013 0.01710 0.00650 0.02339 1.22885 D29 0.25267 0.00012 -0.01519 -0.00144 -0.01670 0.23597 D30 2.94854 -0.00060 -0.00854 -0.00452 -0.01330 2.93524 D31 -1.63796 -0.00010 -0.00481 0.00055 -0.00446 -1.64242 D32 2.27568 0.00050 -0.00342 0.00070 -0.00265 2.27303 D33 -1.31163 -0.00021 0.00323 -0.00238 0.00075 -1.31088 D34 0.38505 0.00029 0.00696 0.00270 0.00959 0.39464 D35 1.93871 0.00025 -0.00589 0.00040 -0.00547 1.93324 D36 -1.64860 -0.00046 0.00076 -0.00268 -0.00207 -1.65067 D37 0.04808 0.00004 0.00449 0.00239 0.00677 0.05485 D38 2.70779 -0.00012 -0.01249 -0.00593 -0.01851 2.68928 D39 1.68962 -0.00030 -0.01179 -0.00445 -0.01627 1.67335 D40 2.12819 -0.00018 -0.00404 0.00133 -0.00276 2.12543 D41 -1.43569 0.00017 -0.00088 -0.00304 -0.00394 -1.43963 D42 -2.45387 -0.00001 -0.00018 -0.00156 -0.00169 -2.45556 D43 -2.01529 0.00011 0.00757 0.00422 0.01182 -2.00348 D44 3.11831 -0.00009 -0.00705 -0.00438 -0.01146 3.10685 D45 2.10013 -0.00026 -0.00635 -0.00290 -0.00921 2.09092 D46 2.53871 -0.00014 0.00140 0.00288 0.00430 2.54301 D47 -2.71519 -0.00001 -0.00501 -0.00317 -0.00821 -2.72340 D48 2.54982 -0.00019 -0.00431 -0.00169 -0.00596 2.54386 D49 2.98839 -0.00007 0.00344 0.00409 0.00755 2.99594 D50 0.95674 -0.00064 -0.01309 -0.00180 -0.01493 0.94182 D51 -2.41156 -0.00010 -0.00434 -0.00341 -0.00772 -2.41928 D52 2.41090 0.00018 0.01082 0.00292 0.01382 2.42473 D53 3.13593 0.00000 0.00102 0.00080 0.00180 3.13773 D54 -1.68637 -0.00016 -0.01253 -0.00538 -0.01794 -1.70431 D55 3.13610 0.00012 0.00263 0.00095 0.00360 3.13970 D56 -2.42206 -0.00006 -0.00716 -0.00117 -0.00843 -2.43049 D57 -3.12007 -0.00008 -0.00480 -0.00237 -0.00718 -3.12725 D58 1.70240 0.00020 0.01036 0.00396 0.01436 1.71676 D59 2.42742 0.00002 0.00056 0.00183 0.00233 2.42976 D60 -2.70304 -0.00001 0.00887 0.00444 0.01337 -2.68967 D61 -1.68383 0.00006 0.00916 0.00279 0.01200 -1.67183 D62 -2.14489 0.00000 0.00321 -0.00108 0.00211 -2.14278 D63 1.44280 -0.00006 0.00320 0.00221 0.00544 1.44823 D64 2.46201 0.00001 0.00349 0.00056 0.00407 2.46608 D65 2.00094 -0.00005 -0.00245 -0.00331 -0.00582 1.99512 D66 -3.09851 0.00007 0.00329 0.00169 0.00497 -3.09353 D67 -2.07930 0.00015 0.00358 0.00004 0.00361 -2.07569 D68 -2.54036 0.00009 -0.00236 -0.00383 -0.00628 -2.54664 D69 2.73305 -0.00004 0.00217 0.00086 0.00305 2.73610 D70 -2.53093 0.00004 0.00246 -0.00079 0.00168 -2.52924 D71 -2.99199 -0.00002 -0.00349 -0.00466 -0.00821 -3.00019 D72 -2.55257 0.00014 0.00196 -0.00345 -0.00150 -2.55407 D73 -3.00275 0.00002 -0.00086 -0.00476 -0.00558 -3.00833 D74 -2.14563 0.00000 0.00509 -0.00203 0.00311 -2.14252 D75 2.02141 -0.00023 -0.00591 -0.00632 -0.01227 2.00914 D76 -3.10222 0.00017 0.00447 0.00231 0.00678 -3.09544 D77 2.73079 0.00005 0.00165 0.00100 0.00270 2.73349 D78 -2.69527 0.00003 0.00760 0.00373 0.01139 -2.68388 D79 1.47177 -0.00021 -0.00340 -0.00057 -0.00399 1.46778 D80 -2.08632 0.00020 0.00334 0.00180 0.00509 -2.08123 D81 -2.53650 0.00008 0.00052 0.00049 0.00102 -2.53548 D82 -1.67938 0.00006 0.00647 0.00321 0.00970 -1.66968 D83 2.48766 -0.00018 -0.00453 -0.00108 -0.00567 2.48199 D84 2.01280 0.00012 0.00340 0.00231 0.00580 2.01860 D85 0.97014 -0.00057 -0.01279 -0.00298 -0.01582 0.95432 D86 -0.38244 -0.00016 -0.00323 -0.00332 -0.00650 -0.38894 D87 -0.04204 0.00000 -0.00067 -0.00349 -0.00414 -0.04618 D88 -1.24277 0.00025 -0.00732 -0.00326 -0.01050 -1.25327 D89 1.57133 0.00039 0.01472 0.00458 0.01940 1.59074 D90 -2.23964 -0.00093 -0.00382 -0.00641 -0.01023 -2.24987 D91 -1.89924 -0.00077 -0.00126 -0.00658 -0.00787 -1.90711 D92 -3.09997 -0.00052 -0.00791 -0.00635 -0.01423 -3.11419 D93 -0.28586 -0.00039 0.01413 0.00149 0.01568 -0.27019 D94 1.36872 0.00044 -0.00535 -0.00055 -0.00572 1.36300 D95 1.70912 0.00060 -0.00279 -0.00072 -0.00336 1.70576 D96 0.50839 0.00085 -0.00944 -0.00049 -0.00972 0.49867 D97 -2.96069 0.00099 0.01260 0.00735 0.02018 -2.94051 D98 0.40180 0.00025 0.00280 0.00154 0.00436 0.40615 D99 2.22458 0.00094 0.01178 0.00873 0.02047 2.24505 D100 -1.33233 -0.00025 -0.00325 0.00017 -0.00309 -1.33543 D101 0.06465 0.00001 -0.00063 0.00093 0.00036 0.06501 D102 1.88743 0.00070 0.00835 0.00811 0.01648 1.90391 D103 -1.66948 -0.00049 -0.00668 -0.00044 -0.00709 -1.67657 D104 1.24835 -0.00028 0.01060 0.00207 0.01268 1.26103 D105 3.07113 0.00042 0.01958 0.00926 0.02880 3.09993 D106 -0.48577 -0.00077 0.00455 0.00070 0.00523 -0.48055 D107 -1.56507 -0.00042 -0.01207 -0.00582 -0.01780 -1.58287 D108 0.25771 0.00027 -0.00309 0.00137 -0.00168 0.25603 D109 2.98399 -0.00092 -0.01812 -0.00719 -0.02525 2.95874 Item Value Threshold Converged? Maximum Force 0.000613 0.000450 NO RMS Force 0.000212 0.000300 YES Maximum Displacement 0.038148 0.001800 NO RMS Displacement 0.006447 0.001200 NO Predicted change in Energy=-2.382989D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.590992 -1.924237 1.519748 2 1 0 1.491956 -1.339602 1.493602 3 1 0 0.629340 -2.789756 2.153982 4 6 0 -0.271450 -1.906014 0.433962 5 6 0 -1.452432 -2.616722 0.424236 6 1 0 -0.136671 -1.134838 -0.304118 7 1 0 -2.111663 -2.554455 -0.421327 8 1 0 -1.544617 -3.508724 1.013723 9 6 0 -0.571391 -0.731761 2.957431 10 1 0 0.090618 -0.814295 3.799096 11 1 0 -0.502176 0.187437 2.407603 12 6 0 -1.755817 -1.450590 2.938507 13 6 0 -2.625739 -1.406150 1.870501 14 1 0 -1.863257 -2.259241 3.640680 15 1 0 -3.515812 -2.007109 1.875971 16 1 0 -2.663534 -0.534231 1.245966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074345 0.000000 3 H 1.073707 1.811948 0.000000 4 C 1.386748 2.133837 2.133282 0.000000 5 C 2.419766 3.382898 2.712146 1.378376 0.000000 6 H 2.116396 2.434369 3.060683 1.075936 2.111329 7 H 3.386634 4.257803 3.768378 2.130347 1.073983 8 H 2.706933 3.762465 2.557966 2.127383 1.073154 9 C 2.200015 2.601859 2.514484 2.799416 3.278169 10 H 2.584139 2.748636 2.626607 3.556272 4.125461 11 H 2.538202 2.672791 3.195048 2.886353 3.563712 12 C 2.782936 3.556417 2.845667 2.946779 2.788093 13 C 3.277011 4.135443 3.548276 2.802889 2.221219 14 H 3.260969 4.088170 2.950382 3.597452 3.262220 15 H 4.123058 5.066509 4.227542 3.551830 2.595515 16 H 3.549509 4.240052 4.093275 2.874579 2.545344 6 7 8 9 10 6 H 0.000000 7 H 2.435086 0.000000 8 H 3.058488 1.814260 0.000000 9 C 3.314990 4.136503 3.526569 0.000000 10 H 4.121987 5.068546 4.206214 1.073996 0.000000 11 H 3.038986 4.255733 4.085485 1.073326 1.814146 12 C 3.638124 3.554381 2.825829 1.385618 2.134199 13 C 3.316329 2.614450 2.514698 2.420033 3.383543 14 H 4.450484 4.080288 2.926370 2.113986 2.435280 15 H 4.114880 2.747508 2.623724 3.386101 4.257646 16 H 3.024653 2.676888 3.186459 2.710202 3.765934 11 12 13 14 15 11 H 0.000000 12 C 2.129931 0.000000 13 C 2.708785 1.378178 0.000000 14 H 3.059290 1.076340 2.107766 0.000000 15 H 3.765723 2.129854 1.073970 2.430783 0.000000 16 H 2.557670 2.127994 1.073180 3.057901 1.814567 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 1.066902 -1.211910 -0.246997 2 1 0 1.358709 -2.128330 0.231793 3 1 0 0.897788 -1.285819 -1.304724 4 6 0 1.446365 0.002458 0.304716 5 6 0 1.078539 1.207818 -0.253613 6 1 0 1.820175 0.003061 1.313628 7 1 0 1.363825 2.129448 0.218245 8 1 0 0.884433 1.272111 -1.307106 9 6 0 -1.075919 -1.210792 0.251387 10 1 0 -1.349651 -2.127305 -0.237022 11 1 0 -0.934136 -1.281153 1.312978 12 6 0 -1.435605 0.003917 -0.309899 13 6 0 -1.083004 1.209222 0.257804 14 1 0 -1.754108 0.006889 -1.338031 15 1 0 -1.347356 2.130329 -0.227058 16 1 0 -0.923343 1.276491 1.316907 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5479147 3.6462433 2.3209572 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.3905594878 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.614639887 A.U. after 12 cycles Convg = 0.6427D-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 -0.008582881 0.007902096 0.008110358 2 1 0.000178865 -0.000301742 0.000161133 3 1 -0.000063853 0.000461435 -0.000267919 4 6 -0.000382081 0.000107016 0.001310949 5 6 -0.003152841 0.005810194 0.005962771 6 1 -0.000211315 0.000166246 0.000123251 7 1 -0.000155658 -0.000312722 0.000014976 8 1 -0.000208378 0.000239354 -0.000443677 9 6 0.006492352 -0.009064712 -0.010089389 10 1 -0.000238939 0.000800034 0.000328587 11 1 0.000698233 -0.000276414 -0.000154661 12 6 0.000391196 -0.001091933 -0.001027491 13 6 0.005851593 -0.005109055 -0.004361303 14 1 -0.000540154 0.000799473 0.000762971 15 1 -0.000392828 0.000549788 0.000091095 16 1 0.000316687 -0.000679057 -0.000521649 ------------------------------------------------------------------- Cartesian Forces: Max 0.010089389 RMS 0.003523868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002905096 RMS 0.000518477 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= -2.78D-04 DEPred=-2.38D-04 R= 1.17D+00 SS= 1.41D+00 RLast= 1.67D-01 DXNew= 2.4000D+00 5.0094D-01 Trust test= 1.17D+00 RLast= 1.67D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.01239 0.01295 0.01828 0.01873 0.02506 Eigenvalues --- 0.03113 0.03363 0.03888 0.03988 0.04043 Eigenvalues --- 0.04326 0.04685 0.04755 0.05230 0.05434 Eigenvalues --- 0.05676 0.05783 0.05985 0.06385 0.06532 Eigenvalues --- 0.07117 0.07829 0.09377 0.09686 0.09810 Eigenvalues --- 0.11056 0.25682 0.26069 0.26179 0.26347 Eigenvalues --- 0.27609 0.28059 0.29198 0.29870 0.32041 Eigenvalues --- 0.32468 0.33225 0.36521 0.36537 0.42611 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-1.69432999D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.65270 -1.55609 0.91175 -0.00836 Iteration 1 RMS(Cart)= 0.00252085 RMS(Int)= 0.00002800 Iteration 2 RMS(Cart)= 0.00000834 RMS(Int)= 0.00002578 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002578 Iteration 1 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000351 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03022 0.00067 -0.00015 -0.00017 -0.00032 2.02989 R2 2.02901 0.00027 -0.00051 0.00015 -0.00042 2.02860 R3 2.62057 -0.00001 -0.00242 0.00060 -0.00183 2.61875 R4 4.15743 -0.00291 0.00004 0.00000 0.00000 4.15743 R5 4.88331 -0.00148 0.00593 0.00441 0.01032 4.89364 R6 4.79651 -0.00179 -0.00006 -0.00474 -0.00479 4.79172 R7 5.25899 -0.00155 -0.00555 0.00284 -0.00269 5.25630 R8 4.91680 -0.00167 0.00382 0.00164 0.00546 4.92226 R9 4.75169 -0.00166 0.00648 -0.00136 0.00507 4.75675 R10 5.37753 -0.00068 -0.00300 0.00032 -0.00264 5.37489 R11 2.60475 -0.00016 -0.00227 0.00037 -0.00194 2.60282 R12 2.03322 0.00001 -0.00029 0.00025 -0.00004 2.03318 R13 5.29013 -0.00189 -0.00505 -0.00108 -0.00615 5.28398 R14 5.45442 -0.00092 -0.00791 -0.00648 -0.01433 5.44009 R15 5.56860 -0.00071 -0.00730 0.00216 -0.00512 5.56348 R16 5.29669 -0.00126 -0.00879 0.00063 -0.00814 5.28856 R17 5.43217 -0.00088 -0.01201 -0.00660 -0.01858 5.41359 R18 2.02953 0.00042 -0.00002 -0.00007 -0.00008 2.02945 R19 2.02797 0.00017 -0.00036 0.00030 -0.00011 2.02785 R20 5.26873 -0.00125 -0.00132 0.00207 0.00072 5.26946 R21 4.19750 -0.00169 0.00004 0.00000 0.00000 4.19750 R22 4.90481 -0.00074 0.00727 0.00424 0.01150 4.91631 R23 4.81000 -0.00119 -0.00048 -0.00661 -0.00715 4.80285 R24 4.94060 -0.00090 0.00102 0.00070 0.00172 4.94231 R25 5.34004 -0.00054 0.00139 0.00180 0.00324 5.34329 R26 4.75209 -0.00098 0.00439 -0.00086 0.00355 4.75565 R27 2.02956 0.00065 -0.00012 0.00018 0.00008 2.02963 R28 2.02829 0.00062 -0.00005 0.00013 0.00005 2.02834 R29 2.61844 0.00018 -0.00178 0.00049 -0.00131 2.61713 R30 2.60438 -0.00030 -0.00275 0.00065 -0.00211 2.60227 R31 2.03399 -0.00005 -0.00008 -0.00020 -0.00027 2.03371 R32 2.02951 0.00031 -0.00015 0.00002 -0.00013 2.02938 R33 2.02802 0.00035 -0.00045 0.00022 -0.00024 2.02778 A1 2.00765 -0.00026 -0.00049 -0.00121 -0.00161 2.00603 A2 2.08903 -0.00028 0.00049 0.00174 0.00221 2.09123 A3 1.52089 0.00021 0.00094 -0.00038 0.00060 1.52149 A4 1.48766 0.00004 0.00357 0.00148 0.00505 1.49271 A5 2.24847 0.00053 0.00282 0.00079 0.00360 2.25207 A6 2.08898 0.00000 -0.00206 -0.00035 -0.00238 2.08660 A7 1.40213 0.00028 0.00585 0.00067 0.00650 1.40863 A8 2.07077 0.00074 0.00403 -0.00012 0.00395 2.07471 A9 2.17069 0.00057 -0.00245 -0.00118 -0.00363 2.16706 A10 0.72383 0.00037 -0.00079 -0.00041 -0.00120 0.72262 A11 0.81473 0.00033 -0.00010 -0.00025 -0.00036 0.81437 A12 0.81877 0.00051 0.00024 0.00024 0.00050 0.81928 A13 2.13129 -0.00032 -0.00130 -0.00010 -0.00139 2.12990 A14 2.05853 0.00009 0.00114 0.00057 0.00173 2.06026 A15 1.69454 -0.00033 0.00065 0.00031 0.00096 1.69550 A16 1.87824 -0.00022 0.00117 0.00093 0.00212 1.88036 A17 2.06241 0.00010 0.00165 -0.00044 0.00124 2.06366 A18 1.70201 -0.00010 0.00235 0.00003 0.00238 1.70439 A19 1.88631 0.00008 0.00294 0.00056 0.00352 1.88983 A20 1.90831 0.00006 0.00045 -0.00018 0.00029 1.90860 A21 1.53001 -0.00014 0.00002 -0.00058 -0.00057 1.52945 A22 2.13574 0.00009 0.00155 -0.00051 0.00104 2.13678 A23 1.90602 0.00007 0.00137 -0.00035 0.00102 1.90704 A24 1.52676 -0.00007 0.00069 -0.00071 -0.00001 1.52675 A25 0.89335 0.00017 0.00007 0.00013 0.00019 0.89354 A26 0.99564 0.00027 -0.00028 0.00054 0.00027 0.99591 A27 0.74730 0.00031 0.00077 0.00048 0.00125 0.74855 A28 0.99209 0.00032 0.00014 0.00073 0.00088 0.99296 A29 0.92004 0.00030 -0.00079 0.00091 0.00013 0.92017 A30 0.74805 0.00017 0.00056 0.00033 0.00089 0.74895 A31 2.09622 -0.00018 0.00101 0.00133 0.00234 2.09856 A32 2.09243 0.00027 -0.00021 0.00037 0.00016 2.09259 A33 2.16046 0.00027 -0.00450 -0.00029 -0.00479 2.15567 A34 2.01301 -0.00037 -0.00053 -0.00179 -0.00234 2.01067 A35 2.23820 0.00030 0.00017 0.00030 0.00048 2.23868 A36 1.50953 0.00015 -0.00017 -0.00069 -0.00082 1.50871 A37 1.48537 0.00006 0.00176 0.00072 0.00249 1.48786 A38 1.38950 0.00010 0.00412 0.00047 0.00461 1.39411 A39 2.05087 0.00042 0.00262 0.00029 0.00301 2.05387 A40 0.81050 0.00012 -0.00094 0.00008 -0.00086 0.80964 A41 0.81605 0.00027 -0.00071 0.00028 -0.00042 0.81563 A42 0.72123 0.00020 -0.00086 -0.00014 -0.00099 0.72024 A43 0.72324 0.00037 -0.00103 -0.00035 -0.00135 0.72188 A44 0.80915 0.00035 -0.00012 0.00051 0.00038 0.80953 A45 1.50488 0.00031 0.00194 0.00089 0.00286 1.50774 A46 1.43107 0.00001 0.00166 -0.00159 0.00009 1.43116 A47 2.15196 0.00070 -0.00262 0.00104 -0.00159 2.15037 A48 0.81961 0.00036 -0.00095 0.00026 -0.00067 0.81894 A49 1.46376 0.00029 0.00566 0.00341 0.00906 1.47282 A50 2.10186 0.00049 -0.00071 -0.00246 -0.00304 2.09882 A51 2.22452 0.00065 0.00381 0.00293 0.00673 2.23125 A52 2.01254 -0.00052 -0.00110 -0.00189 -0.00297 2.00957 A53 2.09178 -0.00034 0.00045 0.00087 0.00128 2.09306 A54 2.08565 0.00031 0.00010 0.00048 0.00058 2.08623 A55 0.89863 0.00014 -0.00059 -0.00030 -0.00089 0.89774 A56 1.00719 0.00023 -0.00141 -0.00026 -0.00166 1.00554 A57 1.71399 -0.00015 -0.00057 -0.00062 -0.00120 1.71279 A58 1.86386 0.00034 0.00497 0.00303 0.00802 1.87189 A59 0.75356 0.00014 -0.00022 -0.00014 -0.00035 0.75321 A60 1.00433 0.00015 -0.00205 -0.00039 -0.00241 1.00192 A61 0.93579 0.00016 -0.00316 -0.00032 -0.00346 0.93233 A62 1.90773 -0.00010 -0.00174 -0.00099 -0.00271 1.90502 A63 1.48063 0.00022 0.00484 0.00309 0.00793 1.48856 A64 0.75375 0.00015 -0.00002 -0.00009 -0.00011 0.75364 A65 2.08132 0.00039 0.00657 0.00396 0.01054 2.09186 A66 1.70750 -0.00045 0.00070 -0.00131 -0.00061 1.70690 A67 1.85973 0.00033 0.00488 0.00394 0.00885 1.86858 A68 1.89997 -0.00036 0.00030 -0.00122 -0.00090 1.89906 A69 1.47528 0.00024 0.00504 0.00403 0.00904 1.48432 A70 2.13343 -0.00037 -0.00133 -0.00046 -0.00180 2.13163 A71 2.05576 0.00014 0.00184 0.00007 0.00197 2.05772 A72 2.05643 0.00014 0.00150 0.00094 0.00244 2.05887 A73 0.80548 0.00019 0.00061 0.00027 0.00087 0.80635 A74 0.81641 0.00027 0.00011 0.00020 0.00032 0.81673 A75 2.21298 0.00046 0.00512 0.00252 0.00762 2.22060 A76 0.72208 0.00017 -0.00060 -0.00039 -0.00099 0.72109 A77 2.14247 0.00036 0.00007 0.00073 0.00080 2.14326 A78 1.49237 0.00025 0.00286 0.00100 0.00387 1.49624 A79 1.42390 -0.00005 0.00108 -0.00275 -0.00169 1.42222 A80 1.46075 0.00019 0.00556 0.00293 0.00848 1.46924 A81 2.08999 0.00020 -0.00060 -0.00361 -0.00418 2.08581 A82 2.09571 -0.00021 -0.00007 0.00184 0.00174 2.09745 A83 2.09371 0.00023 -0.00102 -0.00039 -0.00140 2.09231 A84 2.01352 -0.00030 -0.00078 -0.00130 -0.00199 2.01153 D1 -3.11990 -0.00027 -0.00836 -0.00193 -0.01029 -3.13020 D2 -0.24807 -0.00078 -0.00133 -0.00190 -0.00322 -0.25129 D3 -2.27586 -0.00069 -0.00387 -0.00191 -0.00577 -2.28163 D4 -1.93528 -0.00061 -0.00328 -0.00181 -0.00509 -1.94036 D5 0.50438 0.00104 -0.00372 -0.00203 -0.00574 0.49864 D6 -2.90697 0.00053 0.00330 -0.00200 0.00134 -2.90563 D7 1.34843 0.00062 0.00076 -0.00201 -0.00121 1.34721 D8 1.68901 0.00070 0.00136 -0.00190 -0.00053 1.68848 D9 -1.22291 0.00026 -0.00855 -0.00188 -0.01043 -1.23334 D10 1.64893 -0.00024 -0.00153 -0.00185 -0.00336 1.64557 D11 -0.37886 -0.00015 -0.00407 -0.00186 -0.00591 -0.38477 D12 -0.03828 -0.00007 -0.00348 -0.00175 -0.00522 -0.04350 D13 2.54660 0.00000 0.00339 0.00265 0.00608 2.55267 D14 3.00096 0.00003 0.00386 0.00262 0.00653 3.00749 D15 2.12146 -0.00001 0.00260 0.00352 0.00616 2.12762 D16 -2.02511 0.00020 0.00584 0.00539 0.01125 -2.01386 D17 3.10715 0.00005 -0.00238 -0.00177 -0.00415 3.10300 D18 -2.72168 0.00008 -0.00191 -0.00180 -0.00370 -2.72538 D19 2.68201 0.00004 -0.00317 -0.00090 -0.00407 2.67794 D20 -1.46456 0.00025 0.00007 0.00096 0.00102 -1.46354 D21 2.09275 -0.00005 -0.00114 -0.00117 -0.00231 2.09045 D22 2.54711 -0.00002 -0.00067 -0.00119 -0.00185 2.54526 D23 1.66762 -0.00007 -0.00193 -0.00030 -0.00223 1.66539 D24 -2.47895 0.00015 0.00131 0.00157 0.00286 -2.47609 D25 2.00798 0.00017 0.00330 0.00168 0.00495 2.01293 D26 3.10723 -0.00009 0.00369 0.00153 0.00522 3.11246 D27 -0.47668 -0.00089 0.00413 0.00086 0.00505 -0.47163 D28 1.22885 -0.00037 0.00667 0.00159 0.00829 1.23713 D29 0.23597 0.00042 -0.00329 0.00135 -0.00193 0.23404 D30 2.93524 -0.00038 -0.00286 0.00068 -0.00211 2.93313 D31 -1.64242 0.00014 -0.00031 0.00141 0.00113 -1.64129 D32 2.27303 0.00047 -0.00039 0.00096 0.00053 2.27356 D33 -1.31088 -0.00033 0.00004 0.00029 0.00036 -1.31053 D34 0.39464 0.00019 0.00258 0.00103 0.00359 0.39824 D35 1.93324 0.00034 -0.00085 0.00080 -0.00007 1.93317 D36 -1.65067 -0.00047 -0.00042 0.00013 -0.00025 -1.65092 D37 0.05485 0.00006 0.00212 0.00087 0.00299 0.05785 D38 2.68928 0.00005 -0.00540 -0.00159 -0.00697 2.68231 D39 1.67335 -0.00013 -0.00445 -0.00068 -0.00514 1.66821 D40 2.12543 -0.00005 0.00011 0.00278 0.00292 2.12835 D41 -1.43963 0.00013 -0.00209 -0.00215 -0.00423 -1.44386 D42 -2.45556 -0.00005 -0.00114 -0.00124 -0.00241 -2.45797 D43 -2.00348 0.00003 0.00342 0.00222 0.00565 -1.99783 D44 3.10685 0.00004 -0.00354 -0.00186 -0.00539 3.10147 D45 2.09092 -0.00013 -0.00260 -0.00095 -0.00356 2.08736 D46 2.54301 -0.00005 0.00196 0.00251 0.00450 2.54750 D47 -2.72340 0.00011 -0.00249 -0.00166 -0.00415 -2.72754 D48 2.54386 -0.00006 -0.00155 -0.00075 -0.00232 2.54154 D49 2.99594 0.00002 0.00301 0.00270 0.00574 3.00168 D50 0.94182 -0.00019 -0.00197 0.00066 -0.00130 0.94052 D51 -2.41928 -0.00004 -0.00243 -0.00095 -0.00340 -2.42268 D52 2.42473 -0.00004 0.00281 -0.00061 0.00218 2.42690 D53 3.13773 0.00000 0.00055 0.00044 0.00100 3.13872 D54 -1.70431 0.00006 -0.00443 -0.00021 -0.00463 -1.70894 D55 3.13970 0.00006 0.00081 0.00013 0.00095 3.14065 D56 -2.43049 0.00010 -0.00145 0.00118 -0.00023 -2.43072 D57 -3.12725 -0.00002 -0.00183 -0.00103 -0.00287 -3.13012 D58 1.71676 -0.00001 0.00341 -0.00069 0.00271 1.71946 D59 2.42976 0.00002 0.00115 0.00036 0.00153 2.43128 D60 -2.68967 -0.00009 0.00404 0.00115 0.00519 -2.68448 D61 -1.67183 -0.00008 0.00276 0.00033 0.00311 -1.66872 D62 -2.14278 -0.00010 -0.00040 -0.00246 -0.00287 -2.14565 D63 1.44823 -0.00006 0.00189 0.00050 0.00239 1.45062 D64 2.46608 -0.00005 0.00062 -0.00033 0.00031 2.46638 D65 1.99512 -0.00007 -0.00254 -0.00312 -0.00568 1.98945 D66 -3.09353 0.00000 0.00148 0.00055 0.00204 -3.09150 D67 -2.07569 0.00001 0.00021 -0.00027 -0.00005 -2.07574 D68 -2.54664 -0.00001 -0.00295 -0.00306 -0.00603 -2.55267 D69 2.73610 -0.00013 0.00093 0.00041 0.00133 2.73743 D70 -2.52924 -0.00012 -0.00035 -0.00041 -0.00075 -2.53000 D71 -3.00019 -0.00014 -0.00351 -0.00320 -0.00674 -3.00693 D72 -2.55407 0.00001 -0.00196 -0.00220 -0.00417 -2.55824 D73 -3.00833 -0.00010 -0.00309 -0.00226 -0.00538 -3.01371 D74 -2.14252 -0.00014 -0.00043 -0.00218 -0.00262 -2.14513 D75 2.00914 -0.00020 -0.00459 -0.00306 -0.00764 2.00151 D76 -3.09544 0.00005 0.00204 0.00086 0.00290 -3.09254 D77 2.73349 -0.00006 0.00091 0.00079 0.00168 2.73518 D78 -2.68388 -0.00009 0.00357 0.00088 0.00445 -2.67943 D79 1.46778 -0.00016 -0.00058 0.00000 -0.00058 1.46720 D80 -2.08123 0.00013 0.00164 0.00046 0.00211 -2.07913 D81 -2.53548 0.00002 0.00051 0.00040 0.00089 -2.53459 D82 -1.66968 -0.00001 0.00317 0.00048 0.00366 -1.66602 D83 2.48199 -0.00008 -0.00099 -0.00040 -0.00137 2.48062 D84 2.01860 -0.00005 0.00156 0.00066 0.00219 2.02079 D85 0.95432 -0.00011 -0.00260 0.00049 -0.00210 0.95223 D86 -0.38894 -0.00014 -0.00259 -0.00149 -0.00407 -0.39301 D87 -0.04618 -0.00011 -0.00245 -0.00175 -0.00418 -0.05036 D88 -1.25327 0.00035 -0.00392 0.00009 -0.00382 -1.25709 D89 1.59074 0.00002 0.00446 0.00241 0.00686 1.59760 D90 -2.24987 -0.00084 -0.00366 -0.00435 -0.00801 -2.25788 D91 -1.90711 -0.00082 -0.00352 -0.00460 -0.00812 -1.91522 D92 -3.11419 -0.00035 -0.00500 -0.00276 -0.00776 -3.12196 D93 -0.27019 -0.00068 0.00339 -0.00045 0.00292 -0.26727 D94 1.36300 0.00060 -0.00196 -0.00259 -0.00461 1.35839 D95 1.70576 0.00063 -0.00182 -0.00285 -0.00471 1.70105 D96 0.49867 0.00109 -0.00330 -0.00101 -0.00436 0.49431 D97 -2.94051 0.00076 0.00508 0.00131 0.00632 -2.93418 D98 0.40615 0.00020 0.00160 -0.00020 0.00140 0.40755 D99 2.24505 0.00065 0.00565 0.00330 0.00897 2.25402 D100 -1.33543 -0.00015 0.00086 0.00337 0.00422 -1.33120 D101 0.06501 0.00008 0.00084 -0.00028 0.00054 0.06555 D102 1.90391 0.00054 0.00488 0.00322 0.00811 1.91201 D103 -1.67657 -0.00026 0.00009 0.00329 0.00336 -1.67321 D104 1.26103 -0.00050 0.00384 -0.00163 0.00221 1.26324 D105 3.09993 -0.00005 0.00789 0.00187 0.00978 3.10971 D106 -0.48055 -0.00085 0.00309 0.00195 0.00503 -0.47552 D107 -1.58287 -0.00017 -0.00458 -0.00380 -0.00840 -1.59127 D108 0.25603 0.00029 -0.00053 -0.00030 -0.00083 0.25520 D109 2.95874 -0.00052 -0.00532 -0.00023 -0.00558 2.95316 Item Value Threshold Converged? Maximum Force 0.000809 0.000450 NO RMS Force 0.000166 0.000300 YES Maximum Displacement 0.012309 0.001800 NO RMS Displacement 0.002521 0.001200 NO Predicted change in Energy=-2.554294D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.589850 -1.924393 1.518795 2 1 0 1.493851 -1.344723 1.494050 3 1 0 0.626255 -2.793007 2.148523 4 6 0 -0.273173 -1.901718 0.434790 5 6 0 -1.450414 -2.616606 0.423114 6 1 0 -0.139095 -1.129665 -0.302468 7 1 0 -2.110955 -2.557080 -0.421569 8 1 0 -1.539463 -3.510071 1.010755 9 6 0 -0.572420 -0.732541 2.957089 10 1 0 0.087975 -0.807782 3.800754 11 1 0 -0.503514 0.185043 2.404481 12 6 0 -1.754931 -1.453207 2.938939 13 6 0 -2.623665 -1.408422 1.871423 14 1 0 -1.866185 -2.256193 3.646775 15 1 0 -3.518015 -2.002866 1.877992 16 1 0 -2.657753 -0.537058 1.246119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074173 0.000000 3 H 1.073487 1.810687 0.000000 4 C 1.385781 2.134162 2.130786 0.000000 5 C 2.417095 3.381314 2.705681 1.377352 0.000000 6 H 2.116590 2.437261 3.059384 1.075915 2.111166 7 H 3.385210 4.258407 3.762094 2.130796 1.073940 8 H 2.703045 3.758098 2.549320 2.126506 1.073095 9 C 2.200016 2.604750 2.517165 2.796161 3.277438 10 H 2.589602 2.754211 2.638320 3.557645 4.128794 11 H 2.535667 2.675544 3.195415 2.878769 3.559729 12 C 2.781515 3.557255 2.844270 2.944068 2.788477 13 C 3.273721 4.135263 3.543422 2.798583 2.221221 14 H 3.266573 4.093268 2.957226 3.602803 3.270283 15 H 4.124285 5.069454 4.227586 3.552754 2.601599 16 H 3.542030 4.236698 4.085138 2.864747 2.541559 6 7 8 9 10 6 H 0.000000 7 H 2.437197 0.000000 8 H 3.058091 1.812828 0.000000 9 C 3.312128 4.136588 3.526763 0.000000 10 H 4.122087 5.071819 4.211297 1.074036 0.000000 11 H 3.031309 4.253195 4.082834 1.073352 1.812495 12 C 3.636252 3.555039 2.827545 1.384927 2.134386 13 C 3.313095 2.615358 2.516579 2.417249 3.381727 14 H 4.455158 4.086792 2.937271 2.114476 2.437282 15 H 4.115092 2.752263 2.634091 3.384480 4.257746 16 H 3.015451 2.675941 3.185087 2.704487 3.760117 11 12 13 14 15 11 H 0.000000 12 C 2.129685 0.000000 13 C 2.705240 1.377060 0.000000 14 H 3.059379 1.076195 2.108166 0.000000 15 H 3.761829 2.129835 1.073903 2.433375 0.000000 16 H 2.550290 2.126043 1.073054 3.056985 1.813259 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 1.062557 -1.213938 -0.248228 2 1 0 1.354003 -2.133373 0.224578 3 1 0 0.895592 -1.282254 -1.306448 4 6 0 1.443517 -0.002677 0.306844 5 6 0 1.084121 1.203055 -0.253641 6 1 0 1.817121 -0.003825 1.315809 7 1 0 1.372647 2.124983 0.215560 8 1 0 0.892671 1.267064 -1.307577 9 6 0 -1.079896 -1.205945 0.251673 10 1 0 -1.362228 -2.122874 -0.231116 11 1 0 -0.934632 -1.275311 1.312885 12 6 0 -1.435016 0.008783 -0.310776 13 6 0 -1.077567 1.211296 0.257103 14 1 0 -1.763007 0.012418 -1.335765 15 1 0 -1.344682 2.134826 -0.221449 16 1 0 -0.913781 1.274892 1.315674 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5551808 3.6475890 2.3238098 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.4939463316 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.614700615 A.U. after 11 cycles Convg = 0.5604D-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 -0.007949795 0.007761620 0.008759406 2 1 0.000076749 0.000086304 0.000147845 3 1 -0.000081788 0.000389036 0.000027039 4 6 0.000214458 -0.000117860 0.000126746 5 6 -0.004134206 0.005296394 0.005943165 6 1 -0.000272284 0.000258272 0.000219129 7 1 -0.000108596 -0.000016578 -0.000052218 8 1 -0.000147872 0.000252306 -0.000267111 9 6 0.007474087 -0.008603768 -0.009934430 10 1 -0.000155958 0.000417140 0.000248502 11 1 0.000504530 -0.000317482 -0.000211637 12 6 -0.000025923 -0.000712326 -0.000001650 13 6 0.004903299 -0.004829078 -0.005017424 14 1 -0.000363305 0.000569009 0.000569777 15 1 -0.000216610 0.000147325 0.000011193 16 1 0.000283215 -0.000580313 -0.000568333 ------------------------------------------------------------------- Cartesian Forces: Max 0.009934430 RMS 0.003491473 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003013511 RMS 0.000518484 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= -6.07D-05 DEPred=-2.55D-05 R= 2.38D+00 SS= 1.41D+00 RLast= 6.68D-02 DXNew= 2.4000D+00 2.0049D-01 Trust test= 2.38D+00 RLast= 6.68D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00797 0.01295 0.01829 0.01878 0.02500 Eigenvalues --- 0.03192 0.03359 0.03912 0.04005 0.04054 Eigenvalues --- 0.04239 0.04632 0.04729 0.04772 0.05421 Eigenvalues --- 0.05449 0.05701 0.05986 0.06430 0.06546 Eigenvalues --- 0.07092 0.07561 0.09331 0.09605 0.09752 Eigenvalues --- 0.10896 0.25572 0.26086 0.26175 0.26334 Eigenvalues --- 0.27590 0.28028 0.29179 0.29454 0.32059 Eigenvalues --- 0.32434 0.33090 0.36493 0.36537 0.38278 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.02627750D-05. DidBck=F Rises=F RFO-DIIS coefs: 3.04556 -2.91279 1.92553 -1.05912 0.00082 Iteration 1 RMS(Cart)= 0.00337938 RMS(Int)= 0.00003253 Iteration 2 RMS(Cart)= 0.00001376 RMS(Int)= 0.00002779 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002779 Iteration 1 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000133 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02989 0.00082 -0.00033 0.00046 0.00016 2.03005 R2 2.02860 0.00044 -0.00030 -0.00023 -0.00049 2.02811 R3 2.61875 0.00054 -0.00105 -0.00022 -0.00127 2.61748 R4 4.15743 -0.00301 -0.00005 0.00000 -0.00003 4.15740 R5 4.89364 -0.00166 0.01259 0.00194 0.01450 4.90814 R6 4.79172 -0.00181 -0.01025 -0.00325 -0.01350 4.77822 R7 5.25630 -0.00136 0.00403 0.00150 0.00549 5.26179 R8 4.92226 -0.00180 0.00601 -0.00101 0.00497 4.92723 R9 4.75675 -0.00171 -0.00002 -0.00082 -0.00078 4.75597 R10 5.37489 -0.00056 -0.00008 0.00058 0.00049 5.37538 R11 2.60282 0.00033 -0.00119 0.00008 -0.00110 2.60172 R12 2.03318 0.00000 0.00033 -0.00036 -0.00004 2.03315 R13 5.28398 -0.00163 -0.00545 -0.00068 -0.00612 5.27786 R14 5.44009 -0.00080 -0.01757 -0.00545 -0.02307 5.41702 R15 5.56348 -0.00049 0.00193 0.00154 0.00344 5.56692 R16 5.28856 -0.00099 -0.00237 0.00002 -0.00237 5.28619 R17 5.41359 -0.00067 -0.01938 -0.00422 -0.02362 5.38996 R18 2.02945 0.00050 -0.00003 0.00026 0.00025 2.02970 R19 2.02785 0.00022 0.00011 -0.00058 -0.00044 2.02742 R20 5.26946 -0.00101 0.00321 0.00139 0.00462 5.27408 R21 4.19750 -0.00177 -0.00004 0.00000 -0.00002 4.19748 R22 4.91631 -0.00089 0.01324 0.00090 0.01410 4.93040 R23 4.80285 -0.00119 -0.01480 -0.00444 -0.01920 4.78365 R24 4.94231 -0.00101 0.00224 -0.00044 0.00178 4.94409 R25 5.34329 -0.00046 0.00462 0.00122 0.00582 5.34910 R26 4.75565 -0.00100 0.00025 -0.00009 0.00016 4.75581 R27 2.02963 0.00073 0.00043 -0.00009 0.00036 2.03000 R28 2.02834 0.00059 0.00008 -0.00045 -0.00031 2.02803 R29 2.61713 0.00064 -0.00063 0.00035 -0.00024 2.61689 R30 2.60227 0.00034 -0.00115 0.00004 -0.00109 2.60118 R31 2.03371 -0.00001 -0.00044 0.00018 -0.00026 2.03346 R32 2.02938 0.00043 0.00009 0.00014 0.00026 2.02964 R33 2.02778 0.00040 0.00000 -0.00055 -0.00050 2.02728 A1 2.00603 -0.00018 -0.00309 0.00118 -0.00202 2.00402 A2 2.09123 -0.00028 0.00408 -0.00113 0.00295 2.09418 A3 1.52149 0.00016 -0.00005 -0.00026 -0.00029 1.52120 A4 1.49271 0.00002 0.00511 -0.00074 0.00438 1.49709 A5 2.25207 0.00054 0.00311 -0.00091 0.00218 2.25425 A6 2.08660 -0.00004 -0.00157 0.00064 -0.00098 2.08562 A7 1.40863 0.00023 0.00420 -0.00016 0.00407 1.41269 A8 2.07471 0.00073 0.00166 -0.00003 0.00159 2.07630 A9 2.16706 0.00061 -0.00371 -0.00053 -0.00426 2.16280 A10 0.72262 0.00044 -0.00145 0.00029 -0.00117 0.72145 A11 0.81437 0.00042 -0.00090 -0.00036 -0.00126 0.81311 A12 0.81928 0.00053 0.00059 -0.00017 0.00040 0.81968 A13 2.12990 -0.00027 -0.00109 -0.00051 -0.00163 2.12828 A14 2.06026 0.00007 0.00185 -0.00002 0.00183 2.06209 A15 1.69550 -0.00026 0.00069 -0.00002 0.00066 1.69617 A16 1.88036 -0.00018 0.00231 0.00062 0.00290 1.88326 A17 2.06366 0.00006 -0.00007 0.00040 0.00029 2.06395 A18 1.70439 -0.00004 0.00056 -0.00001 0.00055 1.70495 A19 1.88983 0.00008 0.00217 0.00004 0.00220 1.89203 A20 1.90860 0.00005 -0.00019 -0.00099 -0.00120 1.90740 A21 1.52945 -0.00014 -0.00130 -0.00118 -0.00246 1.52698 A22 2.13678 0.00010 -0.00054 -0.00102 -0.00158 2.13520 A23 1.90704 0.00004 -0.00017 -0.00056 -0.00076 1.90628 A24 1.52675 -0.00009 -0.00118 -0.00068 -0.00186 1.52489 A25 0.89354 0.00033 -0.00017 0.00001 -0.00015 0.89340 A26 0.99591 0.00040 0.00063 0.00045 0.00107 0.99698 A27 0.74855 0.00033 0.00133 0.00004 0.00136 0.74991 A28 0.99296 0.00041 0.00139 0.00003 0.00142 0.99438 A29 0.92017 0.00038 0.00138 0.00037 0.00175 0.92192 A30 0.74895 0.00024 0.00070 0.00019 0.00087 0.74982 A31 2.09856 -0.00020 0.00339 -0.00122 0.00216 2.10072 A32 2.09259 0.00012 0.00117 -0.00029 0.00088 2.09347 A33 2.15567 0.00033 -0.00235 -0.00011 -0.00248 2.15319 A34 2.01067 -0.00019 -0.00492 0.00165 -0.00326 2.00741 A35 2.23868 0.00036 0.00066 -0.00056 0.00007 2.23875 A36 1.50871 0.00012 -0.00147 0.00040 -0.00107 1.50764 A37 1.48786 0.00002 0.00258 -0.00104 0.00153 1.48939 A38 1.39411 0.00013 0.00292 0.00005 0.00296 1.39707 A39 2.05387 0.00046 0.00201 0.00050 0.00242 2.05629 A40 0.80964 0.00026 -0.00054 -0.00037 -0.00093 0.80871 A41 0.81563 0.00035 0.00014 0.00017 0.00030 0.81593 A42 0.72024 0.00027 -0.00081 0.00037 -0.00047 0.71978 A43 0.72188 0.00047 -0.00138 0.00047 -0.00093 0.72095 A44 0.80953 0.00047 0.00088 -0.00010 0.00078 0.81031 A45 1.50774 0.00024 0.00298 0.00126 0.00427 1.51200 A46 1.43116 0.00007 -0.00267 -0.00163 -0.00430 1.42686 A47 2.15037 0.00074 0.00143 0.00086 0.00227 2.15264 A48 0.81894 0.00046 -0.00004 0.00020 0.00014 0.81908 A49 1.47282 0.00020 0.01017 0.00113 0.01131 1.48412 A50 2.09882 0.00059 -0.00553 -0.00159 -0.00725 2.09157 A51 2.23125 0.00066 0.00808 0.00124 0.00928 2.24054 A52 2.00957 -0.00032 -0.00519 0.00131 -0.00383 2.00574 A53 2.09306 -0.00034 0.00171 -0.00050 0.00112 2.09419 A54 2.08623 0.00011 0.00176 -0.00086 0.00089 2.08713 A55 0.89774 0.00030 -0.00136 -0.00042 -0.00179 0.89595 A56 1.00554 0.00034 -0.00151 -0.00071 -0.00223 1.00330 A57 1.71279 -0.00006 -0.00193 -0.00070 -0.00263 1.71016 A58 1.87189 0.00028 0.00884 0.00237 0.01117 1.88306 A59 0.75321 0.00023 -0.00072 -0.00009 -0.00083 0.75238 A60 1.00192 0.00031 -0.00219 -0.00032 -0.00254 0.99938 A61 0.93233 0.00028 -0.00242 -0.00053 -0.00297 0.92936 A62 1.90502 -0.00002 -0.00324 -0.00077 -0.00404 1.90099 A63 1.48856 0.00013 0.00897 0.00248 0.01149 1.50006 A64 0.75364 0.00019 -0.00036 -0.00035 -0.00072 0.75292 A65 2.09186 0.00035 0.01146 0.00292 0.01435 2.10621 A66 1.70690 -0.00037 -0.00314 -0.00092 -0.00407 1.70283 A67 1.86858 0.00028 0.01083 0.00267 0.01346 1.88204 A68 1.89906 -0.00033 -0.00300 -0.00121 -0.00422 1.89484 A69 1.48432 0.00019 0.01105 0.00288 0.01396 1.49828 A70 2.13163 -0.00031 -0.00208 -0.00046 -0.00253 2.12910 A71 2.05772 0.00009 0.00118 0.00037 0.00151 2.05923 A72 2.05887 0.00011 0.00290 0.00049 0.00335 2.06222 A73 0.80635 0.00027 0.00067 -0.00020 0.00047 0.80682 A74 0.81673 0.00031 0.00035 -0.00016 0.00018 0.81691 A75 2.22060 0.00045 0.00792 0.00049 0.00838 2.22898 A76 0.72109 0.00024 -0.00136 0.00038 -0.00099 0.72011 A77 2.14326 0.00035 0.00169 0.00077 0.00245 2.14571 A78 1.49624 0.00019 0.00378 0.00106 0.00483 1.50107 A79 1.42222 -0.00003 -0.00545 -0.00278 -0.00820 1.41402 A80 1.46924 0.00014 0.00914 0.00042 0.00956 1.47880 A81 2.08581 0.00025 -0.00819 -0.00247 -0.01069 2.07512 A82 2.09745 -0.00019 0.00367 -0.00085 0.00272 2.10016 A83 2.09231 0.00013 -0.00100 0.00051 -0.00054 2.09178 A84 2.01153 -0.00018 -0.00323 0.00085 -0.00240 2.00913 D1 -3.13020 -0.00016 -0.00805 0.00076 -0.00727 -3.13747 D2 -0.25129 -0.00075 -0.00524 0.00024 -0.00500 -0.25629 D3 -2.28163 -0.00066 -0.00621 0.00094 -0.00527 -2.28690 D4 -1.94036 -0.00056 -0.00585 0.00071 -0.00515 -1.94552 D5 0.49864 0.00103 -0.00542 -0.00117 -0.00661 0.49203 D6 -2.90563 0.00045 -0.00261 -0.00169 -0.00434 -2.90997 D7 1.34721 0.00054 -0.00358 -0.00099 -0.00461 1.34261 D8 1.68848 0.00063 -0.00322 -0.00122 -0.00449 1.68399 D9 -1.23334 0.00032 -0.00751 -0.00109 -0.00857 -1.24191 D10 1.64557 -0.00026 -0.00470 -0.00161 -0.00630 1.63927 D11 -0.38477 -0.00017 -0.00568 -0.00091 -0.00657 -0.39134 D12 -0.04350 -0.00008 -0.00531 -0.00114 -0.00646 -0.04996 D13 2.55267 -0.00009 0.00778 -0.00131 0.00644 2.55912 D14 3.00749 -0.00009 0.00799 -0.00128 0.00665 3.01414 D15 2.12762 -0.00007 0.00921 -0.00083 0.00836 2.13598 D16 -2.01386 0.00012 0.01477 0.00027 0.01503 -1.99883 D17 3.10300 0.00004 -0.00493 -0.00045 -0.00537 3.09762 D18 -2.72538 0.00004 -0.00472 -0.00043 -0.00516 -2.73054 D19 2.67794 0.00006 -0.00350 0.00003 -0.00346 2.67448 D20 -1.46354 0.00025 0.00207 0.00112 0.00322 -1.46032 D21 2.09045 -0.00010 -0.00295 -0.00115 -0.00408 2.08637 D22 2.54526 -0.00011 -0.00274 -0.00112 -0.00387 2.54139 D23 1.66539 -0.00009 -0.00152 -0.00066 -0.00217 1.66323 D24 -2.47609 0.00011 0.00404 0.00043 0.00451 -2.47158 D25 2.01293 0.00017 0.00542 0.00041 0.00585 2.01878 D26 3.11246 -0.00014 0.00513 -0.00035 0.00477 3.11723 D27 -0.47163 -0.00089 0.00300 0.00045 0.00341 -0.46822 D28 1.23713 -0.00041 0.00627 0.00023 0.00647 1.24360 D29 0.23404 0.00044 0.00204 0.00023 0.00228 0.23632 D30 2.93313 -0.00031 -0.00008 0.00103 0.00092 2.93405 D31 -1.64129 0.00018 0.00319 0.00081 0.00398 -1.63731 D32 2.27356 0.00050 0.00210 -0.00080 0.00132 2.27488 D33 -1.31053 -0.00025 -0.00003 0.00000 -0.00005 -1.31057 D34 0.39824 0.00024 0.00324 -0.00022 0.00301 0.40125 D35 1.93317 0.00035 0.00170 -0.00101 0.00071 1.93389 D36 -1.65092 -0.00040 -0.00043 -0.00021 -0.00065 -1.65157 D37 0.05785 0.00008 0.00284 -0.00043 0.00241 0.06026 D38 2.68231 0.00009 -0.00588 0.00010 -0.00580 2.67652 D39 1.66821 -0.00011 -0.00342 -0.00054 -0.00396 1.66425 D40 2.12835 -0.00009 0.00629 0.00004 0.00637 2.13472 D41 -1.44386 0.00016 -0.00581 0.00016 -0.00565 -1.44952 D42 -2.45797 -0.00004 -0.00335 -0.00048 -0.00381 -2.46178 D43 -1.99783 -0.00001 0.00636 0.00010 0.00651 -1.99132 D44 3.10147 0.00007 -0.00568 0.00014 -0.00555 3.09592 D45 2.08736 -0.00013 -0.00322 -0.00050 -0.00371 2.08365 D46 2.54750 -0.00010 0.00649 0.00008 0.00661 2.55412 D47 -2.72754 0.00010 -0.00474 0.00003 -0.00474 -2.73228 D48 2.54154 -0.00010 -0.00228 -0.00060 -0.00290 2.53864 D49 3.00168 -0.00008 0.00743 -0.00002 0.00742 3.00910 D50 0.94052 -0.00034 0.00099 -0.00072 0.00025 0.94077 D51 -2.42268 0.00002 -0.00339 0.00016 -0.00323 -2.42591 D52 2.42690 -0.00007 -0.00020 0.00066 0.00048 2.42738 D53 3.13872 0.00000 0.00123 0.00064 0.00188 3.14060 D54 -1.70894 0.00013 -0.00255 -0.00047 -0.00300 -1.71194 D55 3.14065 0.00004 0.00065 0.00004 0.00071 3.14135 D56 -2.43072 0.00011 0.00208 0.00002 0.00210 -2.42861 D57 -3.13012 -0.00001 -0.00307 -0.00090 -0.00398 -3.13411 D58 1.71946 -0.00010 0.00013 -0.00039 -0.00028 1.71918 D59 2.43128 -0.00003 0.00155 -0.00041 0.00112 2.43240 D60 -2.68448 -0.00012 0.00438 -0.00007 0.00433 -2.68015 D61 -1.66872 -0.00006 0.00186 0.00069 0.00254 -1.66618 D62 -2.14565 -0.00006 -0.00564 0.00135 -0.00431 -2.14996 D63 1.45062 -0.00009 0.00205 0.00018 0.00222 1.45285 D64 2.46638 -0.00003 -0.00048 0.00093 0.00043 2.46681 D65 1.98945 -0.00003 -0.00798 0.00160 -0.00641 1.98303 D66 -3.09150 0.00002 0.00188 -0.00068 0.00120 -3.09030 D67 -2.07574 0.00007 -0.00065 0.00007 -0.00059 -2.07633 D68 -2.55267 0.00008 -0.00815 0.00074 -0.00744 -2.56011 D69 2.73743 -0.00007 0.00125 -0.00093 0.00036 2.73779 D70 -2.53000 -0.00002 -0.00128 -0.00017 -0.00143 -2.53143 D71 -3.00693 -0.00002 -0.00878 0.00049 -0.00828 -3.01521 D72 -2.55824 0.00009 -0.00612 0.00133 -0.00479 -2.56303 D73 -3.01371 0.00001 -0.00684 0.00138 -0.00543 -3.01914 D74 -2.14513 -0.00007 -0.00535 0.00132 -0.00402 -2.14915 D75 2.00151 -0.00011 -0.00904 0.00037 -0.00868 1.99282 D76 -3.09254 0.00005 0.00278 -0.00066 0.00211 -3.09043 D77 2.73518 -0.00003 0.00205 -0.00060 0.00147 2.73664 D78 -2.67943 -0.00012 0.00355 -0.00066 0.00288 -2.67655 D79 1.46720 -0.00015 -0.00014 -0.00161 -0.00178 1.46542 D80 -2.07913 0.00012 0.00178 -0.00001 0.00174 -2.07738 D81 -2.53459 0.00004 0.00106 0.00004 0.00110 -2.53350 D82 -1.66602 -0.00004 0.00256 -0.00002 0.00251 -1.66351 D83 2.48062 -0.00008 -0.00114 -0.00097 -0.00215 2.47847 D84 2.02079 0.00001 0.00220 -0.00007 0.00215 2.02294 D85 0.95223 -0.00021 0.00014 -0.00041 -0.00027 0.95195 D86 -0.39301 -0.00017 -0.00456 0.00041 -0.00416 -0.39717 D87 -0.05036 -0.00012 -0.00519 0.00024 -0.00497 -0.05533 D88 -1.25709 0.00038 -0.00160 0.00148 -0.00015 -1.25725 D89 1.59760 -0.00004 0.00679 0.00315 0.00993 1.60752 D90 -2.25788 -0.00083 -0.01145 -0.00166 -0.01311 -2.27099 D91 -1.91522 -0.00077 -0.01209 -0.00183 -0.01393 -1.92915 D92 -3.12196 -0.00027 -0.00850 -0.00059 -0.00910 -3.13106 D93 -0.26727 -0.00070 -0.00011 0.00109 0.00097 -0.26629 D94 1.35839 0.00054 -0.00597 -0.00192 -0.00783 1.35056 D95 1.70105 0.00059 -0.00660 -0.00208 -0.00865 1.69240 D96 0.49431 0.00109 -0.00301 -0.00085 -0.00383 0.49048 D97 -2.93418 0.00067 0.00538 0.00083 0.00625 -2.92793 D98 0.40755 0.00022 0.00039 -0.00113 -0.00075 0.40681 D99 2.25402 0.00059 0.01014 0.00027 0.01040 2.26443 D100 -1.33120 -0.00008 0.00746 0.00178 0.00924 -1.32196 D101 0.06555 0.00007 -0.00003 -0.00098 -0.00099 0.06456 D102 1.91201 0.00045 0.00972 0.00042 0.01017 1.92218 D103 -1.67321 -0.00022 0.00704 0.00193 0.00900 -1.66421 D104 1.26324 -0.00054 -0.00198 -0.00205 -0.00402 1.25922 D105 3.10971 -0.00017 0.00777 -0.00066 0.00713 3.11684 D106 -0.47552 -0.00084 0.00509 0.00086 0.00597 -0.46955 D107 -1.59127 -0.00012 -0.01012 -0.00371 -0.01382 -1.60509 D108 0.25520 0.00026 -0.00037 -0.00231 -0.00267 0.25253 D109 2.95316 -0.00041 -0.00305 -0.00080 -0.00384 2.94932 Item Value Threshold Converged? Maximum Force 0.000314 0.000450 YES RMS Force 0.000087 0.000300 YES Maximum Displacement 0.021090 0.001800 NO RMS Displacement 0.003379 0.001200 NO Predicted change in Energy=-2.435645D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.590202 -1.924646 1.516692 2 1 0 1.497082 -1.349225 1.494680 3 1 0 0.623886 -2.794854 2.143927 4 6 0 -0.273577 -1.897173 0.434257 5 6 0 -1.448410 -2.614882 0.421499 6 1 0 -0.142036 -1.122377 -0.300549 7 1 0 -2.110497 -2.557551 -0.422293 8 1 0 -1.535619 -3.509906 1.006616 9 6 0 -0.572967 -0.735354 2.956352 10 1 0 0.085000 -0.800599 3.802985 11 1 0 -0.502279 0.178467 2.398078 12 6 0 -1.755550 -1.455737 2.941675 13 6 0 -2.622684 -1.412212 1.873548 14 1 0 -1.871676 -2.250337 3.657936 15 1 0 -3.521895 -1.999521 1.880667 16 1 0 -2.650633 -0.544382 1.243494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074256 0.000000 3 H 1.073229 1.809374 0.000000 4 C 1.385111 2.135410 2.129376 0.000000 5 C 2.414914 3.380758 2.700658 1.376772 0.000000 6 H 2.117113 2.441518 3.059293 1.075895 2.110814 7 H 3.384376 4.260218 3.757479 2.131678 1.074073 8 H 2.700433 3.755532 2.543273 2.126324 1.072863 9 C 2.200000 2.607379 2.516751 2.792924 3.274829 10 H 2.597277 2.761022 2.649515 3.560812 4.132483 11 H 2.528525 2.673465 3.189589 2.866562 3.550327 12 C 2.784421 3.561566 2.844530 2.945888 2.790921 13 C 3.273006 4.137629 3.539070 2.797329 2.221212 14 H 3.279000 4.103683 2.969269 3.615350 3.284291 15 H 4.128853 5.075628 4.229582 3.557267 2.609058 16 H 3.533097 4.232542 4.074050 2.852246 2.531401 6 7 8 9 10 6 H 0.000000 7 H 2.439136 0.000000 8 H 3.057948 1.810869 0.000000 9 C 3.308005 4.135172 3.525097 0.000000 10 H 4.122388 5.075438 4.217396 1.074228 0.000000 11 H 3.017376 4.245781 4.075298 1.073189 1.810312 12 C 3.636835 3.557564 2.830624 1.384799 2.135108 13 C 3.311241 2.616300 2.516665 2.414941 3.380584 14 H 4.464701 4.098742 2.954479 2.115193 2.439542 15 H 4.117103 2.758092 2.643960 3.383991 4.259391 16 H 3.001868 2.668229 3.177059 2.699454 3.755041 11 12 13 14 15 11 H 0.000000 12 C 2.129978 0.000000 13 C 2.702130 1.376485 0.000000 14 H 3.059669 1.076060 2.109622 0.000000 15 H 3.758913 2.131060 1.074041 2.438199 0.000000 16 H 2.543816 2.124986 1.072791 3.057219 1.811772 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 1.066448 -1.210591 -0.250275 2 1 0 1.362220 -2.131862 0.216420 3 1 0 0.897849 -1.275285 -1.308201 4 6 0 1.442743 0.000081 0.307587 5 6 0 1.082050 1.204269 -0.253956 6 1 0 1.814880 -0.000039 1.317075 7 1 0 1.368897 2.128349 0.212336 8 1 0 0.891075 1.267978 -1.307761 9 6 0 -1.075312 -1.206898 0.252566 10 1 0 -1.363798 -2.126527 -0.221800 11 1 0 -0.920381 -1.273964 1.312393 12 6 0 -1.437670 0.005477 -0.310027 13 6 0 -1.079804 1.208036 0.256095 14 1 0 -1.780441 0.006450 -1.330033 15 1 0 -1.355861 2.132852 -0.215150 16 1 0 -0.905172 1.269807 1.312773 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5618439 3.6450998 2.3242121 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5335627098 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.614750008 A.U. after 11 cycles Convg = 0.7799D-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 -0.007460828 0.007670881 0.009629873 2 1 -0.000196751 0.000375959 0.000049136 3 1 -0.000049854 0.000130118 0.000043114 4 6 0.000238160 -0.000288393 -0.000410595 5 6 -0.004950729 0.004594803 0.005765456 6 1 -0.000142247 0.000233673 0.000223190 7 1 0.000000780 0.000355201 -0.000023452 8 1 0.000077020 0.000125195 -0.000065514 9 6 0.008178643 -0.007984774 -0.009644480 10 1 -0.000074427 -0.000082488 0.000052640 11 1 0.000136372 -0.000170087 -0.000205941 12 6 -0.000022965 -0.000237460 0.000298335 13 6 0.004315531 -0.004639721 -0.005726232 14 1 -0.000287218 0.000344092 0.000322431 15 1 0.000107055 -0.000192926 0.000034712 16 1 0.000131460 -0.000234072 -0.000342671 ------------------------------------------------------------------- Cartesian Forces: Max 0.009644480 RMS 0.003488945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003082094 RMS 0.000525728 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= -4.94D-05 DEPred=-2.44D-05 R= 2.03D+00 SS= 1.41D+00 RLast= 8.61D-02 DXNew= 2.4000D+00 2.5834D-01 Trust test= 2.03D+00 RLast= 8.61D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00648 0.01291 0.01826 0.01894 0.02489 Eigenvalues --- 0.02634 0.03332 0.03433 0.03913 0.04002 Eigenvalues --- 0.04058 0.04526 0.04682 0.04731 0.05377 Eigenvalues --- 0.05469 0.05725 0.05997 0.06444 0.06573 Eigenvalues --- 0.06933 0.07810 0.09286 0.09545 0.09826 Eigenvalues --- 0.10539 0.25547 0.26025 0.26131 0.26357 Eigenvalues --- 0.27573 0.28013 0.29152 0.29475 0.32069 Eigenvalues --- 0.32389 0.33111 0.36518 0.36537 0.41035 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-4.77201888D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.59265 -3.96234 3.15057 -1.68673 0.90584 Iteration 1 RMS(Cart)= 0.00223451 RMS(Int)= 0.00002259 Iteration 2 RMS(Cart)= 0.00000589 RMS(Int)= 0.00002174 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002174 Iteration 1 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000126 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03005 0.00081 0.00069 -0.00066 0.00000 2.03005 R2 2.02811 0.00052 -0.00023 -0.00019 -0.00045 2.02765 R3 2.61748 0.00093 0.00011 0.00020 0.00030 2.61778 R4 4.15740 -0.00308 -0.00001 0.00000 -0.00002 4.15738 R5 4.90814 -0.00185 0.00662 0.00007 0.00672 4.91487 R6 4.77822 -0.00173 -0.00944 -0.00098 -0.01043 4.76779 R7 5.26179 -0.00134 0.00613 0.00035 0.00651 5.26831 R8 4.92723 -0.00194 -0.00013 -0.00183 -0.00193 4.92530 R9 4.75597 -0.00164 -0.00308 0.00051 -0.00261 4.75336 R10 5.37538 -0.00051 0.00233 0.00138 0.00372 5.37910 R11 2.60172 0.00063 0.00047 -0.00021 0.00025 2.60197 R12 2.03315 0.00000 -0.00034 0.00031 -0.00003 2.03312 R13 5.27786 -0.00145 -0.00162 -0.00037 -0.00199 5.27587 R14 5.41702 -0.00066 -0.01355 -0.00083 -0.01435 5.40267 R15 5.56692 -0.00048 0.00597 -0.00046 0.00553 5.57245 R16 5.28619 -0.00091 0.00206 -0.00061 0.00146 5.28764 R17 5.38996 -0.00052 -0.01086 -0.00095 -0.01180 5.37817 R18 2.02970 0.00048 0.00043 -0.00038 0.00003 2.02974 R19 2.02742 0.00026 -0.00069 0.00020 -0.00051 2.02690 R20 5.27408 -0.00088 0.00424 0.00109 0.00532 5.27940 R21 4.19748 -0.00181 0.00001 0.00000 -0.00002 4.19747 R22 4.93040 -0.00106 0.00491 -0.00035 0.00460 4.93501 R23 4.78365 -0.00104 -0.01309 -0.00139 -0.01453 4.76913 R24 4.94409 -0.00110 -0.00007 -0.00106 -0.00110 4.94299 R25 5.34910 -0.00041 0.00374 0.00273 0.00649 5.35560 R26 4.75581 -0.00094 -0.00128 0.00069 -0.00059 4.75521 R27 2.03000 0.00075 0.00011 -0.00005 0.00003 2.03003 R28 2.02803 0.00057 -0.00056 0.00015 -0.00043 2.02760 R29 2.61689 0.00090 0.00103 -0.00041 0.00060 2.61749 R30 2.60118 0.00069 0.00063 -0.00027 0.00034 2.60152 R31 2.03346 -0.00001 0.00012 -0.00031 -0.00019 2.03327 R32 2.02964 0.00043 0.00037 -0.00030 0.00004 2.02968 R33 2.02728 0.00041 -0.00062 0.00025 -0.00038 2.02690 A1 2.00402 -0.00006 0.00057 0.00040 0.00105 2.00507 A2 2.09418 -0.00030 -0.00026 0.00009 -0.00016 2.09403 A3 1.52120 0.00013 -0.00059 -0.00053 -0.00116 1.52004 A4 1.49709 0.00003 -0.00001 -0.00123 -0.00123 1.49586 A5 2.25425 0.00055 -0.00098 -0.00104 -0.00198 2.25227 A6 2.08562 -0.00014 0.00087 -0.00013 0.00077 2.08639 A7 1.41269 0.00028 -0.00017 0.00018 -0.00001 1.41269 A8 2.07630 0.00078 -0.00058 0.00046 -0.00009 2.07621 A9 2.16280 0.00063 -0.00165 -0.00028 -0.00191 2.16089 A10 0.72145 0.00050 0.00008 0.00007 0.00015 0.72160 A11 0.81311 0.00049 -0.00094 -0.00016 -0.00110 0.81201 A12 0.81968 0.00052 -0.00017 0.00003 -0.00013 0.81955 A13 2.12828 -0.00022 -0.00093 0.00085 -0.00005 2.12823 A14 2.06209 0.00004 0.00039 -0.00070 -0.00031 2.06178 A15 1.69617 -0.00021 0.00001 0.00028 0.00029 1.69646 A16 1.88326 -0.00018 0.00151 0.00054 0.00205 1.88532 A17 2.06395 0.00005 0.00002 -0.00022 -0.00018 2.06377 A18 1.70495 0.00003 -0.00060 0.00055 -0.00005 1.70490 A19 1.89203 0.00008 -0.00008 0.00066 0.00058 1.89261 A20 1.90740 0.00005 -0.00182 -0.00080 -0.00259 1.90481 A21 1.52698 -0.00013 -0.00239 -0.00088 -0.00328 1.52370 A22 2.13520 0.00012 -0.00240 -0.00084 -0.00322 2.13197 A23 1.90628 0.00004 -0.00142 -0.00032 -0.00173 1.90455 A24 1.52489 -0.00009 -0.00178 -0.00045 -0.00222 1.52267 A25 0.89340 0.00044 -0.00006 0.00013 0.00006 0.89346 A26 0.99698 0.00047 0.00105 0.00040 0.00145 0.99843 A27 0.74991 0.00031 0.00032 0.00010 0.00042 0.75033 A28 0.99438 0.00044 0.00057 0.00043 0.00098 0.99537 A29 0.92192 0.00038 0.00139 0.00067 0.00206 0.92399 A30 0.74982 0.00026 0.00035 0.00012 0.00048 0.75030 A31 2.10072 -0.00022 -0.00086 0.00002 -0.00083 2.09989 A32 2.09347 -0.00005 0.00000 -0.00017 -0.00018 2.09329 A33 2.15319 0.00032 0.00031 -0.00028 0.00005 2.15324 A34 2.00741 0.00000 0.00077 0.00033 0.00110 2.00851 A35 2.23875 0.00040 -0.00069 -0.00075 -0.00141 2.23734 A36 1.50764 0.00012 0.00010 0.00002 0.00010 1.50774 A37 1.48939 0.00002 -0.00111 -0.00109 -0.00220 1.48719 A38 1.39707 0.00019 0.00010 -0.00003 0.00008 1.39715 A39 2.05629 0.00051 0.00076 0.00049 0.00131 2.05761 A40 0.80871 0.00032 -0.00056 -0.00023 -0.00077 0.80794 A41 0.81593 0.00037 0.00052 0.00000 0.00052 0.81646 A42 0.71978 0.00031 0.00046 0.00015 0.00062 0.72040 A43 0.72095 0.00052 0.00044 0.00006 0.00052 0.72147 A44 0.81031 0.00053 0.00024 0.00011 0.00035 0.81066 A45 1.51200 0.00019 0.00277 0.00028 0.00300 1.51501 A46 1.42686 0.00019 -0.00418 -0.00094 -0.00512 1.42174 A47 2.15264 0.00071 0.00288 0.00037 0.00328 2.15592 A48 0.81908 0.00051 0.00056 -0.00002 0.00056 0.81964 A49 1.48412 0.00013 0.00442 -0.00004 0.00438 1.48850 A50 2.09157 0.00070 -0.00482 -0.00074 -0.00547 2.08610 A51 2.24054 0.00065 0.00422 0.00015 0.00440 2.24494 A52 2.00574 -0.00011 0.00035 -0.00004 0.00029 2.00603 A53 2.09419 -0.00032 -0.00037 -0.00011 -0.00043 2.09376 A54 2.08713 -0.00009 -0.00077 0.00025 -0.00051 2.08662 A55 0.89595 0.00043 -0.00109 0.00009 -0.00099 0.89496 A56 1.00330 0.00041 -0.00141 0.00001 -0.00138 1.00192 A57 1.71016 0.00002 -0.00180 0.00000 -0.00181 1.70835 A58 1.88306 0.00020 0.00595 0.00153 0.00751 1.89056 A59 0.75238 0.00029 -0.00046 -0.00008 -0.00053 0.75185 A60 0.99938 0.00040 -0.00088 0.00006 -0.00080 0.99858 A61 0.92936 0.00032 -0.00097 0.00009 -0.00087 0.92849 A62 1.90099 0.00004 -0.00220 -0.00029 -0.00247 1.89852 A63 1.50006 0.00004 0.00636 0.00164 0.00798 1.50803 A64 0.75292 0.00021 -0.00077 -0.00018 -0.00094 0.75198 A65 2.10621 0.00029 0.00744 0.00160 0.00905 2.11526 A66 1.70283 -0.00027 -0.00314 0.00000 -0.00313 1.69969 A67 1.88204 0.00019 0.00732 0.00145 0.00880 1.89084 A68 1.89484 -0.00028 -0.00348 -0.00014 -0.00359 1.89125 A69 1.49828 0.00010 0.00781 0.00157 0.00936 1.50763 A70 2.12910 -0.00024 -0.00120 0.00063 -0.00059 2.12851 A71 2.05923 0.00007 0.00043 0.00019 0.00067 2.05990 A72 2.06222 0.00005 0.00148 -0.00053 0.00097 2.06320 A73 0.80682 0.00032 -0.00024 0.00003 -0.00022 0.80661 A74 0.81691 0.00032 -0.00020 -0.00002 -0.00021 0.81669 A75 2.22898 0.00043 0.00259 -0.00009 0.00253 2.23151 A76 0.72011 0.00030 0.00021 0.00009 0.00031 0.72042 A77 2.14571 0.00033 0.00197 0.00064 0.00263 2.14834 A78 1.50107 0.00015 0.00251 0.00035 0.00284 1.50391 A79 1.41402 0.00007 -0.00701 -0.00132 -0.00835 1.40567 A80 1.47880 0.00010 0.00294 -0.00045 0.00249 1.48129 A81 2.07512 0.00037 -0.00725 -0.00094 -0.00816 2.06696 A82 2.10016 -0.00019 0.00005 -0.00015 -0.00001 2.10016 A83 2.09178 0.00000 0.00059 0.00015 0.00076 2.09254 A84 2.00913 -0.00005 0.00020 0.00013 0.00035 2.00947 D1 -3.13747 -0.00011 0.00047 0.00107 0.00153 -3.13594 D2 -0.25629 -0.00070 -0.00157 0.00070 -0.00086 -0.25716 D3 -2.28690 -0.00062 -0.00003 0.00119 0.00115 -2.28574 D4 -1.94552 -0.00051 -0.00047 0.00119 0.00073 -1.94479 D5 0.49203 0.00105 -0.00275 0.00012 -0.00262 0.48942 D6 -2.90997 0.00047 -0.00479 -0.00026 -0.00501 -2.91498 D7 1.34261 0.00054 -0.00325 0.00024 -0.00299 1.33961 D8 1.68399 0.00066 -0.00369 0.00024 -0.00342 1.68057 D9 -1.24191 0.00034 -0.00203 0.00015 -0.00190 -1.24382 D10 1.63927 -0.00024 -0.00407 -0.00022 -0.00430 1.63497 D11 -0.39134 -0.00017 -0.00254 0.00027 -0.00228 -0.39362 D12 -0.04996 -0.00005 -0.00297 0.00028 -0.00270 -0.05266 D13 2.55912 -0.00018 0.00008 -0.00081 -0.00072 2.55839 D14 3.01414 -0.00019 0.00003 -0.00094 -0.00089 3.01325 D15 2.13598 -0.00014 0.00177 -0.00005 0.00172 2.13770 D16 -1.99883 0.00000 0.00487 -0.00007 0.00479 -1.99403 D17 3.09762 0.00006 -0.00206 0.00020 -0.00186 3.09576 D18 -2.73054 0.00005 -0.00211 0.00007 -0.00203 -2.73257 D19 2.67448 0.00010 -0.00037 0.00096 0.00058 2.67507 D20 -1.46032 0.00025 0.00273 0.00094 0.00365 -1.45667 D21 2.08637 -0.00014 -0.00274 0.00004 -0.00271 2.08365 D22 2.54139 -0.00015 -0.00279 -0.00010 -0.00288 2.53851 D23 1.66323 -0.00011 -0.00104 0.00080 -0.00027 1.66296 D24 -2.47158 0.00004 0.00205 0.00078 0.00280 -2.46877 D25 2.01878 0.00019 0.00200 -0.00027 0.00170 2.02048 D26 3.11723 -0.00020 0.00042 -0.00101 -0.00059 3.11665 D27 -0.46822 -0.00088 0.00038 -0.00047 -0.00006 -0.46828 D28 1.24360 -0.00044 0.00075 -0.00084 -0.00005 1.24355 D29 0.23632 0.00039 0.00240 -0.00057 0.00183 0.23815 D30 2.93405 -0.00029 0.00236 -0.00003 0.00235 2.93640 D31 -1.63731 0.00015 0.00273 -0.00039 0.00236 -1.63495 D32 2.27488 0.00049 -0.00015 -0.00126 -0.00142 2.27346 D33 -1.31057 -0.00019 -0.00019 -0.00072 -0.00090 -1.31147 D34 0.40125 0.00025 0.00018 -0.00108 -0.00088 0.40037 D35 1.93389 0.00031 -0.00050 -0.00134 -0.00185 1.93203 D36 -1.65157 -0.00038 -0.00055 -0.00080 -0.00133 -1.65290 D37 0.06026 0.00006 -0.00017 -0.00116 -0.00132 0.05894 D38 2.67652 0.00011 -0.00061 0.00073 0.00013 2.67665 D39 1.66425 -0.00011 -0.00084 0.00068 -0.00015 1.66410 D40 2.13472 -0.00015 0.00283 -0.00008 0.00273 2.13744 D41 -1.44952 0.00020 -0.00157 0.00045 -0.00112 -1.45064 D42 -2.46178 -0.00002 -0.00179 0.00040 -0.00140 -2.46319 D43 -1.99132 -0.00005 0.00187 -0.00037 0.00148 -1.98984 D44 3.09592 0.00009 -0.00108 0.00024 -0.00084 3.09508 D45 2.08365 -0.00013 -0.00130 0.00019 -0.00112 2.08253 D46 2.55412 -0.00017 0.00236 -0.00057 0.00176 2.55588 D47 -2.73228 0.00009 -0.00124 0.00020 -0.00103 -2.73331 D48 2.53864 -0.00013 -0.00146 0.00014 -0.00131 2.53733 D49 3.00910 -0.00016 0.00221 -0.00062 0.00157 3.01067 D50 0.94077 -0.00049 -0.00020 0.00077 0.00058 0.94135 D51 -2.42591 0.00006 -0.00042 0.00060 0.00017 -2.42574 D52 2.42738 -0.00003 0.00012 0.00021 0.00031 2.42770 D53 3.14060 0.00000 0.00139 0.00020 0.00158 -3.14100 D54 -1.71194 0.00012 -0.00042 0.00047 0.00005 -1.71189 D55 3.14135 0.00004 0.00012 0.00009 0.00020 3.14155 D56 -2.42861 0.00007 0.00139 0.00007 0.00147 -2.42715 D57 -3.13411 -0.00001 -0.00222 -0.00049 -0.00269 -3.13680 D58 1.71918 -0.00009 -0.00168 -0.00088 -0.00254 1.71664 D59 2.43240 -0.00006 -0.00040 -0.00089 -0.00128 2.43113 D60 -2.68015 -0.00015 0.00045 -0.00092 -0.00048 -2.68063 D61 -1.66618 -0.00004 0.00100 -0.00078 0.00021 -1.66597 D62 -2.14996 0.00000 -0.00017 0.00067 0.00052 -2.14944 D63 1.45285 -0.00010 0.00052 -0.00015 0.00038 1.45322 D64 2.46681 0.00000 0.00107 -0.00001 0.00106 2.46788 D65 1.98303 0.00004 -0.00010 0.00145 0.00138 1.98441 D66 -3.09030 0.00003 -0.00076 -0.00091 -0.00167 -3.09197 D67 -2.07633 0.00013 -0.00022 -0.00077 -0.00098 -2.07731 D68 -2.56011 0.00017 -0.00139 0.00069 -0.00067 -2.56078 D69 2.73779 -0.00005 -0.00120 -0.00082 -0.00204 2.73575 D70 -2.53143 0.00005 -0.00066 -0.00068 -0.00135 -2.53278 D71 -3.01521 0.00009 -0.00183 0.00078 -0.00103 -3.01625 D72 -2.56303 0.00019 0.00013 0.00087 0.00101 -2.56202 D73 -3.01914 0.00011 0.00032 0.00103 0.00133 -3.01781 D74 -2.14915 0.00001 -0.00007 0.00071 0.00064 -2.14851 D75 1.99282 -0.00001 -0.00183 -0.00002 -0.00185 1.99098 D76 -3.09043 0.00004 -0.00054 -0.00092 -0.00145 -3.09188 D77 2.73664 -0.00004 -0.00035 -0.00076 -0.00112 2.73552 D78 -2.67655 -0.00014 -0.00074 -0.00108 -0.00182 -2.67837 D79 1.46542 -0.00016 -0.00250 -0.00182 -0.00430 1.46112 D80 -2.07738 0.00012 0.00015 -0.00059 -0.00042 -2.07780 D81 -2.53350 0.00005 0.00033 -0.00043 -0.00010 -2.53359 D82 -1.66351 -0.00006 -0.00006 -0.00075 -0.00079 -1.66430 D83 2.47847 -0.00008 -0.00182 -0.00148 -0.00327 2.47520 D84 2.02294 0.00006 0.00040 -0.00122 -0.00084 2.02210 D85 0.95195 -0.00033 0.00015 0.00049 0.00064 0.95259 D86 -0.39717 -0.00017 -0.00046 0.00047 0.00001 -0.39716 D87 -0.05533 -0.00007 -0.00105 0.00040 -0.00063 -0.05596 D88 -1.25725 0.00038 0.00305 0.00117 0.00424 -1.25301 D89 1.60752 -0.00008 0.00651 0.00228 0.00879 1.61631 D90 -2.27099 -0.00074 -0.00648 -0.00015 -0.00664 -2.27763 D91 -1.92915 -0.00065 -0.00708 -0.00021 -0.00728 -1.93643 D92 -3.13106 -0.00019 -0.00298 0.00056 -0.00241 -3.13347 D93 -0.26629 -0.00066 0.00048 0.00166 0.00214 -0.26415 D94 1.35056 0.00052 -0.00478 -0.00038 -0.00520 1.34536 D95 1.69240 0.00062 -0.00538 -0.00044 -0.00584 1.68656 D96 0.49048 0.00107 -0.00128 0.00033 -0.00097 0.48951 D97 -2.92793 0.00061 0.00218 0.00143 0.00358 -2.92435 D98 0.40681 0.00021 -0.00221 -0.00125 -0.00346 0.40335 D99 2.26443 0.00052 0.00309 -0.00036 0.00273 2.26716 D100 -1.32196 -0.00011 0.00564 0.00001 0.00565 -1.31632 D101 0.06456 0.00003 -0.00185 -0.00128 -0.00315 0.06141 D102 1.92218 0.00034 0.00345 -0.00038 0.00304 1.92522 D103 -1.66421 -0.00029 0.00600 -0.00001 0.00596 -1.65826 D104 1.25922 -0.00053 -0.00553 -0.00166 -0.00720 1.25202 D105 3.11684 -0.00022 -0.00023 -0.00077 -0.00101 3.11583 D106 -0.46955 -0.00086 0.00232 -0.00040 0.00191 -0.46764 D107 -1.60509 -0.00006 -0.00883 -0.00288 -0.01171 -1.61681 D108 0.25253 0.00025 -0.00353 -0.00198 -0.00552 0.24701 D109 2.94932 -0.00039 -0.00098 -0.00161 -0.00261 2.94671 Item Value Threshold Converged? Maximum Force 0.000165 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.014921 0.001800 NO RMS Displacement 0.002234 0.001200 NO Predicted change in Energy=-2.240068D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.591243 -1.925491 1.515598 2 1 0 1.497400 -1.348899 1.494540 3 1 0 0.624071 -2.795293 2.143029 4 6 0 -0.273215 -1.896082 0.433554 5 6 0 -1.448173 -2.613825 0.420219 6 1 0 -0.143209 -1.118545 -0.298605 7 1 0 -2.110454 -2.554033 -0.423274 8 1 0 -1.534836 -3.509648 1.003694 9 6 0 -0.572238 -0.737359 2.955951 10 1 0 0.083995 -0.798897 3.804228 11 1 0 -0.499899 0.173286 2.393156 12 6 0 -1.756436 -1.455742 2.943865 13 6 0 -2.622759 -1.414490 1.874760 14 1 0 -1.876656 -2.244413 3.665832 15 1 0 -3.522779 -2.000585 1.883042 16 1 0 -2.647708 -0.550273 1.239974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074254 0.000000 3 H 1.072988 1.809779 0.000000 4 C 1.385270 2.135457 2.129791 0.000000 5 C 2.415135 3.380918 2.700963 1.376902 0.000000 6 H 2.117053 2.441317 3.059703 1.075882 2.110806 7 H 3.384295 4.259926 3.757890 2.131314 1.074091 8 H 2.700336 3.755559 2.543475 2.126110 1.072591 9 C 2.199991 2.606358 2.515370 2.791870 3.273884 10 H 2.600835 2.763128 2.652708 3.562703 4.134370 11 H 2.523007 2.667163 3.184075 2.858970 3.543966 12 C 2.787868 3.563623 2.846497 2.948814 2.793738 13 C 3.274130 4.138185 3.538430 2.798099 2.221203 14 H 3.288730 4.111047 2.979266 3.624911 3.294551 15 H 4.131081 5.077186 4.230309 3.559719 2.611494 16 H 3.529589 4.229011 4.069418 2.846003 2.523713 6 7 8 9 10 6 H 0.000000 7 H 2.438487 0.000000 8 H 3.057774 1.811290 0.000000 9 C 3.304770 4.133469 3.524697 0.000000 10 H 4.121533 5.076207 4.220400 1.074245 0.000000 11 H 3.006931 4.238447 4.070099 1.072961 1.810302 12 C 3.637281 3.559381 2.834061 1.385115 2.135147 13 C 3.310478 2.615716 2.516350 2.414977 3.380579 14 H 4.470926 4.107470 2.967261 2.115809 2.439840 15 H 4.118139 2.760445 2.646213 3.384163 4.259557 16 H 2.993773 2.658964 3.170523 2.699473 3.754919 11 12 13 14 15 11 H 0.000000 12 C 2.129765 0.000000 13 C 2.701167 1.376664 0.000000 14 H 3.059482 1.075960 2.110303 0.000000 15 H 3.758155 2.131236 1.074063 2.438752 0.000000 16 H 2.542922 2.125438 1.072589 3.057682 1.811819 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 1.070250 -1.208351 -0.251845 2 1 0 1.367353 -2.129001 0.215226 3 1 0 0.899286 -1.273130 -1.309142 4 6 0 1.443413 0.003138 0.306738 5 6 0 1.079461 1.206766 -0.254225 6 1 0 1.813426 0.003406 1.316992 7 1 0 1.363818 2.130923 0.213477 8 1 0 0.888422 1.270321 -1.307751 9 6 0 -1.070975 -1.209102 0.253246 10 1 0 -1.361643 -2.129804 -0.217734 11 1 0 -0.908652 -1.274051 1.311867 12 6 0 -1.440560 0.001964 -0.308242 13 6 0 -1.082495 1.205847 0.255371 14 1 0 -1.793664 0.001158 -1.324612 15 1 0 -1.363173 2.129752 -0.214981 16 1 0 -0.899740 1.268855 1.310396 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5629124 3.6423725 2.3227148 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5075945891 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.614770324 A.U. after 10 cycles Convg = 0.7907D-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 -0.007740118 0.007855671 0.009704917 2 1 -0.000161552 0.000284053 0.000067655 3 1 0.000079976 -0.000093579 -0.000042713 4 6 0.000060610 -0.000338115 -0.000033545 5 6 -0.004720380 0.004628847 0.005694429 6 1 -0.000055337 0.000155058 0.000127758 7 1 -0.000053638 0.000265878 0.000040558 8 1 0.000049182 -0.000079549 -0.000057324 9 6 0.007931813 -0.007935410 -0.009631006 10 1 0.000038551 -0.000136126 -0.000042347 11 1 0.000077737 0.000061519 -0.000083104 12 6 0.000104317 0.000022760 -0.000008860 13 6 0.004524719 -0.004709664 -0.005819375 14 1 -0.000202013 0.000177856 0.000197883 15 1 0.000110062 -0.000169997 0.000009999 16 1 -0.000043929 0.000010796 -0.000124926 ------------------------------------------------------------------- Cartesian Forces: Max 0.009704917 RMS 0.003499105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003087469 RMS 0.000524139 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= -2.03D-05 DEPred=-2.24D-06 R= 9.07D+00 SS= 1.41D+00 RLast= 5.08D-02 DXNew= 2.4000D+00 1.5235D-01 Trust test= 9.07D+00 RLast= 5.08D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00596 0.01296 0.01542 0.01838 0.01957 Eigenvalues --- 0.02487 0.03082 0.03337 0.03908 0.03999 Eigenvalues --- 0.04041 0.04498 0.04670 0.04731 0.05307 Eigenvalues --- 0.05483 0.05692 0.06011 0.06300 0.06571 Eigenvalues --- 0.06656 0.07567 0.09223 0.09499 0.09735 Eigenvalues --- 0.10511 0.25512 0.26014 0.26176 0.26380 Eigenvalues --- 0.27570 0.28016 0.29120 0.29540 0.32050 Eigenvalues --- 0.32375 0.33124 0.36517 0.36537 0.40571 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-3.18549908D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.13966 -1.80863 1.13685 -0.49894 0.03106 Iteration 1 RMS(Cart)= 0.00161421 RMS(Int)= 0.00000541 Iteration 2 RMS(Cart)= 0.00000321 RMS(Int)= 0.00000409 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000409 Iteration 1 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000127 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03005 0.00080 -0.00023 0.00023 0.00000 2.03005 R2 2.02765 0.00056 -0.00042 0.00031 -0.00011 2.02754 R3 2.61778 0.00084 0.00024 -0.00019 0.00006 2.61784 R4 4.15738 -0.00309 0.00000 0.00000 0.00000 4.15738 R5 4.91487 -0.00189 0.00222 -0.00002 0.00220 4.91707 R6 4.76779 -0.00164 -0.00538 0.00002 -0.00535 4.76244 R7 5.26831 -0.00145 0.00309 0.00025 0.00334 5.27165 R8 4.92530 -0.00193 -0.00340 -0.00092 -0.00432 4.92098 R9 4.75336 -0.00155 -0.00116 0.00171 0.00055 4.75391 R10 5.37910 -0.00052 0.00269 0.00235 0.00504 5.38414 R11 2.60197 0.00057 0.00010 -0.00004 0.00007 2.60204 R12 2.03312 0.00002 0.00000 0.00009 0.00009 2.03321 R13 5.27587 -0.00150 -0.00080 -0.00026 -0.00106 5.27481 R14 5.40267 -0.00059 -0.00708 0.00049 -0.00659 5.39608 R15 5.57245 -0.00062 0.00234 -0.00021 0.00213 5.57458 R16 5.28764 -0.00098 0.00037 -0.00019 0.00018 5.28782 R17 5.37817 -0.00047 -0.00535 0.00058 -0.00476 5.37340 R18 2.02974 0.00047 -0.00013 0.00014 0.00001 2.02975 R19 2.02690 0.00034 -0.00037 0.00024 -0.00013 2.02677 R20 5.27940 -0.00095 0.00321 0.00070 0.00391 5.28331 R21 4.19747 -0.00181 -0.00001 0.00000 -0.00001 4.19746 R22 4.93501 -0.00106 0.00041 0.00025 0.00067 4.93568 R23 4.76913 -0.00091 -0.00740 -0.00007 -0.00747 4.76166 R24 4.94299 -0.00110 -0.00172 -0.00088 -0.00260 4.94039 R25 5.35560 -0.00040 0.00462 0.00306 0.00768 5.36327 R26 4.75521 -0.00089 0.00014 0.00122 0.00137 4.75658 R27 2.03003 0.00077 -0.00013 0.00012 -0.00001 2.03002 R28 2.02760 0.00060 -0.00029 0.00021 -0.00009 2.02751 R29 2.61749 0.00084 0.00017 0.00010 0.00026 2.61775 R30 2.60152 0.00062 0.00006 0.00018 0.00025 2.60177 R31 2.03327 0.00002 -0.00016 0.00019 0.00003 2.03330 R32 2.02968 0.00043 -0.00015 0.00017 0.00001 2.02970 R33 2.02690 0.00040 -0.00024 0.00013 -0.00012 2.02678 A1 2.00507 -0.00008 0.00169 -0.00032 0.00138 2.00645 A2 2.09403 -0.00029 -0.00103 0.00012 -0.00092 2.09311 A3 1.52004 0.00014 -0.00103 -0.00048 -0.00151 1.51854 A4 1.49586 0.00004 -0.00242 -0.00093 -0.00335 1.49251 A5 2.25227 0.00057 -0.00241 -0.00064 -0.00306 2.24921 A6 2.08639 -0.00016 0.00075 0.00011 0.00086 2.08725 A7 1.41269 0.00032 -0.00049 0.00062 0.00012 1.41281 A8 2.07621 0.00082 0.00005 0.00086 0.00091 2.07713 A9 2.16089 0.00064 -0.00080 -0.00004 -0.00084 2.16005 A10 0.72160 0.00050 0.00043 -0.00007 0.00035 0.72196 A11 0.81201 0.00050 -0.00063 0.00001 -0.00061 0.81139 A12 0.81955 0.00052 -0.00018 0.00017 0.00000 0.81955 A13 2.12823 -0.00020 0.00049 0.00044 0.00094 2.12916 A14 2.06178 0.00003 -0.00087 -0.00027 -0.00114 2.06064 A15 1.69646 -0.00021 0.00024 0.00023 0.00047 1.69693 A16 1.88532 -0.00020 0.00127 0.00041 0.00168 1.88700 A17 2.06377 0.00005 -0.00004 -0.00026 -0.00029 2.06348 A18 1.70490 0.00005 0.00033 0.00039 0.00072 1.70561 A19 1.89261 0.00010 0.00051 0.00056 0.00107 1.89367 A20 1.90481 0.00005 -0.00211 -0.00063 -0.00274 1.90207 A21 1.52370 -0.00012 -0.00242 -0.00066 -0.00308 1.52062 A22 2.13197 0.00013 -0.00237 -0.00071 -0.00308 2.12890 A23 1.90455 0.00005 -0.00121 -0.00044 -0.00164 1.90291 A24 1.52267 -0.00007 -0.00143 -0.00045 -0.00187 1.52080 A25 0.89346 0.00044 0.00014 0.00020 0.00035 0.89381 A26 0.99843 0.00044 0.00103 0.00035 0.00138 0.99981 A27 0.75033 0.00032 0.00011 0.00017 0.00028 0.75061 A28 0.99537 0.00044 0.00057 0.00048 0.00105 0.99642 A29 0.92399 0.00036 0.00136 0.00068 0.00204 0.92602 A30 0.75030 0.00025 0.00030 0.00008 0.00038 0.75068 A31 2.09989 -0.00019 -0.00133 0.00015 -0.00118 2.09871 A32 2.09329 -0.00002 -0.00045 0.00048 0.00003 2.09332 A33 2.15324 0.00029 0.00003 -0.00009 -0.00006 2.15318 A34 2.00851 -0.00005 0.00209 -0.00062 0.00147 2.00998 A35 2.23734 0.00040 -0.00148 -0.00064 -0.00213 2.23522 A36 1.50774 0.00012 0.00041 -0.00029 0.00013 1.50787 A37 1.48719 0.00004 -0.00253 -0.00091 -0.00344 1.48375 A38 1.39715 0.00019 -0.00035 0.00013 -0.00021 1.39694 A39 2.05761 0.00050 0.00088 0.00057 0.00145 2.05905 A40 0.80794 0.00032 -0.00059 -0.00003 -0.00062 0.80732 A41 0.81646 0.00035 0.00028 0.00004 0.00032 0.81677 A42 0.72040 0.00030 0.00064 -0.00004 0.00061 0.72100 A43 0.72147 0.00051 0.00066 -0.00001 0.00065 0.72212 A44 0.81066 0.00052 0.00007 0.00012 0.00019 0.81085 A45 1.51501 0.00016 0.00166 -0.00003 0.00164 1.51665 A46 1.42174 0.00023 -0.00328 -0.00046 -0.00374 1.41800 A47 2.15592 0.00068 0.00185 0.00027 0.00210 2.15803 A48 0.81964 0.00049 0.00032 -0.00003 0.00029 0.81993 A49 1.48850 0.00010 0.00108 -0.00017 0.00090 1.48940 A50 2.08610 0.00074 -0.00291 -0.00024 -0.00314 2.08296 A51 2.24494 0.00061 0.00154 -0.00006 0.00147 2.24641 A52 2.00603 -0.00015 0.00136 -0.00056 0.00079 2.00682 A53 2.09376 -0.00030 -0.00071 -0.00002 -0.00072 2.09304 A54 2.08662 -0.00007 -0.00062 0.00058 -0.00004 2.08658 A55 0.89496 0.00042 -0.00038 -0.00001 -0.00039 0.89457 A56 1.00192 0.00042 -0.00071 0.00008 -0.00063 1.00129 A57 1.70835 0.00004 -0.00084 -0.00004 -0.00088 1.70747 A58 1.89056 0.00016 0.00427 0.00087 0.00514 1.89570 A59 0.75185 0.00029 -0.00022 -0.00009 -0.00031 0.75155 A60 0.99858 0.00039 -0.00016 -0.00004 -0.00020 0.99838 A61 0.92849 0.00031 -0.00024 0.00013 -0.00011 0.92838 A62 1.89852 0.00005 -0.00118 -0.00024 -0.00141 1.89711 A63 1.50803 -0.00001 0.00458 0.00093 0.00551 1.51354 A64 0.75198 0.00023 -0.00063 -0.00003 -0.00066 0.75132 A65 2.11526 0.00023 0.00491 0.00102 0.00592 2.12118 A66 1.69969 -0.00024 -0.00133 -0.00004 -0.00137 1.69832 A67 1.89084 0.00014 0.00465 0.00101 0.00566 1.89650 A68 1.89125 -0.00023 -0.00176 0.00000 -0.00176 1.88949 A69 1.50763 0.00003 0.00503 0.00112 0.00615 1.51379 A70 2.12851 -0.00022 0.00024 0.00042 0.00065 2.12916 A71 2.05990 0.00007 0.00047 -0.00011 0.00035 2.06025 A72 2.06320 0.00004 -0.00010 -0.00015 -0.00024 2.06295 A73 0.80661 0.00032 -0.00024 0.00013 -0.00011 0.80650 A74 0.81669 0.00033 -0.00021 0.00010 -0.00011 0.81658 A75 2.23151 0.00042 0.00023 0.00010 0.00032 2.23183 A76 0.72042 0.00029 0.00055 -0.00008 0.00047 0.72089 A77 2.14834 0.00031 0.00171 0.00043 0.00212 2.15047 A78 1.50391 0.00014 0.00143 0.00025 0.00170 1.50561 A79 1.40567 0.00016 -0.00510 -0.00050 -0.00560 1.40007 A80 1.48129 0.00007 -0.00025 -0.00032 -0.00057 1.48072 A81 2.06696 0.00046 -0.00426 -0.00024 -0.00450 2.06246 A82 2.10016 -0.00018 -0.00095 -0.00002 -0.00098 2.09918 A83 2.09254 -0.00003 0.00080 0.00020 0.00101 2.09355 A84 2.00947 -0.00005 0.00105 -0.00032 0.00073 2.01021 D1 -3.13594 -0.00016 0.00276 0.00053 0.00329 -3.13265 D2 -0.25716 -0.00070 0.00094 0.00013 0.00108 -0.25608 D3 -2.28574 -0.00064 0.00260 0.00061 0.00320 -2.28254 D4 -1.94479 -0.00051 0.00226 0.00054 0.00280 -1.94199 D5 0.48942 0.00108 -0.00098 0.00082 -0.00016 0.48925 D6 -2.91498 0.00054 -0.00280 0.00041 -0.00238 -2.91736 D7 1.33961 0.00060 -0.00115 0.00089 -0.00025 1.33936 D8 1.68057 0.00072 -0.00148 0.00082 -0.00066 1.67991 D9 -1.24382 0.00032 -0.00033 -0.00009 -0.00042 -1.24424 D10 1.63497 -0.00022 -0.00215 -0.00050 -0.00264 1.63233 D11 -0.39362 -0.00016 -0.00050 -0.00002 -0.00051 -0.39413 D12 -0.05266 -0.00004 -0.00083 -0.00009 -0.00092 -0.05358 D13 2.55839 -0.00016 -0.00247 -0.00027 -0.00274 2.55566 D14 3.01325 -0.00016 -0.00265 -0.00045 -0.00310 3.01016 D15 2.13770 -0.00013 -0.00087 0.00023 -0.00063 2.13707 D16 -1.99403 -0.00002 0.00024 0.00038 0.00064 -1.99339 D17 3.09576 0.00008 -0.00024 0.00016 -0.00008 3.09567 D18 -2.73257 0.00008 -0.00042 -0.00003 -0.00044 -2.73301 D19 2.67507 0.00010 0.00136 0.00066 0.00202 2.67709 D20 -1.45667 0.00022 0.00248 0.00081 0.00329 -1.45338 D21 2.08365 -0.00012 -0.00128 0.00036 -0.00092 2.08273 D22 2.53851 -0.00012 -0.00146 0.00018 -0.00128 2.53723 D23 1.66296 -0.00009 0.00032 0.00087 0.00119 1.66415 D24 -2.46877 0.00003 0.00143 0.00102 0.00246 -2.46632 D25 2.02048 0.00017 0.00002 -0.00046 -0.00044 2.02004 D26 3.11665 -0.00019 -0.00176 -0.00072 -0.00248 3.11416 D27 -0.46828 -0.00088 -0.00044 -0.00085 -0.00129 -0.46957 D28 1.24355 -0.00043 -0.00124 -0.00036 -0.00160 1.24196 D29 0.23815 0.00036 0.00017 -0.00031 -0.00014 0.23801 D30 2.93640 -0.00033 0.00149 -0.00044 0.00106 2.93746 D31 -1.63495 0.00011 0.00070 0.00005 0.00075 -1.63420 D32 2.27346 0.00048 -0.00217 -0.00092 -0.00310 2.27037 D33 -1.31147 -0.00021 -0.00085 -0.00105 -0.00190 -1.31337 D34 0.40037 0.00024 -0.00164 -0.00056 -0.00221 0.39816 D35 1.93203 0.00029 -0.00245 -0.00089 -0.00335 1.92869 D36 -1.65290 -0.00040 -0.00113 -0.00102 -0.00215 -1.65505 D37 0.05894 0.00005 -0.00193 -0.00053 -0.00246 0.05648 D38 2.67665 0.00011 0.00134 0.00040 0.00175 2.67840 D39 1.66410 -0.00011 0.00057 0.00047 0.00104 1.66514 D40 2.13744 -0.00014 0.00030 -0.00009 0.00021 2.13766 D41 -1.45064 0.00021 0.00065 0.00006 0.00071 -1.44992 D42 -2.46319 -0.00001 -0.00012 0.00012 0.00001 -2.46318 D43 -1.98984 -0.00004 -0.00039 -0.00043 -0.00082 -1.99067 D44 3.09508 0.00009 0.00059 0.00011 0.00070 3.09579 D45 2.08253 -0.00013 -0.00018 0.00017 0.00000 2.08253 D46 2.55588 -0.00016 -0.00045 -0.00038 -0.00083 2.55504 D47 -2.73331 0.00010 0.00031 -0.00003 0.00029 -2.73301 D48 2.53733 -0.00012 -0.00045 0.00004 -0.00041 2.53691 D49 3.01067 -0.00015 -0.00073 -0.00052 -0.00124 3.00943 D50 0.94135 -0.00048 0.00035 0.00065 0.00101 0.94235 D51 -2.42574 0.00004 0.00100 0.00011 0.00110 -2.42464 D52 2.42770 -0.00002 0.00062 -0.00024 0.00038 2.42808 D53 -3.14100 0.00000 0.00096 0.00025 0.00120 -3.13980 D54 -1.71189 0.00009 0.00046 0.00039 0.00085 -1.71104 D55 3.14155 0.00003 0.00008 0.00005 0.00013 -3.14150 D56 -2.42715 0.00005 0.00042 0.00053 0.00095 -2.42620 D57 -3.13680 0.00000 -0.00152 -0.00055 -0.00207 -3.13887 D58 1.71664 -0.00006 -0.00189 -0.00089 -0.00279 1.71385 D59 2.43113 -0.00005 -0.00156 -0.00041 -0.00197 2.42915 D60 -2.68063 -0.00015 -0.00143 -0.00049 -0.00192 -2.68255 D61 -1.66597 -0.00006 -0.00038 -0.00073 -0.00111 -1.66709 D62 -2.14944 -0.00001 0.00207 0.00047 0.00253 -2.14691 D63 1.45322 -0.00010 -0.00011 -0.00014 -0.00025 1.45297 D64 2.46788 -0.00001 0.00094 -0.00038 0.00056 2.46843 D65 1.98441 0.00004 0.00339 0.00082 0.00420 1.98861 D66 -3.09197 0.00003 -0.00191 -0.00058 -0.00249 -3.09446 D67 -2.07731 0.00011 -0.00086 -0.00083 -0.00169 -2.07900 D68 -2.56078 0.00016 0.00159 0.00037 0.00196 -2.55882 D69 2.73575 -0.00006 -0.00203 -0.00040 -0.00244 2.73331 D70 -2.53278 0.00003 -0.00098 -0.00065 -0.00163 -2.53441 D71 -3.01625 0.00007 0.00146 0.00055 0.00201 -3.01423 D72 -2.56202 0.00017 0.00245 0.00040 0.00284 -2.55918 D73 -3.01781 0.00008 0.00281 0.00045 0.00325 -3.01456 D74 -2.14851 0.00000 0.00209 0.00028 0.00237 -2.14614 D75 1.99098 -0.00001 0.00051 0.00004 0.00054 1.99152 D76 -3.09188 0.00004 -0.00192 -0.00056 -0.00248 -3.09436 D77 2.73552 -0.00005 -0.00156 -0.00051 -0.00207 2.73345 D78 -2.67837 -0.00014 -0.00228 -0.00068 -0.00295 -2.68132 D79 1.46112 -0.00015 -0.00386 -0.00092 -0.00478 1.45634 D80 -2.07780 0.00012 -0.00082 -0.00063 -0.00144 -2.07924 D81 -2.53359 0.00003 -0.00046 -0.00057 -0.00103 -2.53462 D82 -1.66430 -0.00005 -0.00117 -0.00075 -0.00191 -1.66621 D83 2.47520 -0.00006 -0.00276 -0.00098 -0.00374 2.47146 D84 2.02210 0.00006 -0.00155 -0.00093 -0.00248 2.01962 D85 0.95259 -0.00030 0.00042 0.00072 0.00114 0.95374 D86 -0.39716 -0.00016 0.00108 0.00026 0.00135 -0.39581 D87 -0.05596 -0.00006 0.00078 0.00011 0.00089 -0.05507 D88 -1.25301 0.00035 0.00347 0.00073 0.00421 -1.24880 D89 1.61631 -0.00013 0.00598 0.00141 0.00740 1.62371 D90 -2.27763 -0.00069 -0.00223 0.00010 -0.00212 -2.27974 D91 -1.93643 -0.00058 -0.00253 -0.00005 -0.00258 -1.93901 D92 -3.13347 -0.00018 0.00016 0.00057 0.00073 -3.13274 D93 -0.26415 -0.00066 0.00267 0.00125 0.00392 -0.26023 D94 1.34536 0.00057 -0.00267 0.00026 -0.00241 1.34295 D95 1.68656 0.00067 -0.00297 0.00011 -0.00287 1.68369 D96 0.48951 0.00108 -0.00028 0.00073 0.00045 0.48996 D97 -2.92435 0.00060 0.00223 0.00141 0.00364 -2.92072 D98 0.40335 0.00022 -0.00292 -0.00081 -0.00374 0.39961 D99 2.26716 0.00051 -0.00028 -0.00013 -0.00042 2.26675 D100 -1.31632 -0.00018 0.00233 -0.00057 0.00176 -1.31456 D101 0.06141 0.00002 -0.00269 -0.00085 -0.00355 0.05786 D102 1.92522 0.00031 -0.00005 -0.00017 -0.00022 1.92500 D103 -1.65826 -0.00038 0.00256 -0.00061 0.00195 -1.65630 D104 1.25202 -0.00048 -0.00488 -0.00109 -0.00598 1.24604 D105 3.11583 -0.00019 -0.00224 -0.00040 -0.00265 3.11318 D106 -0.46764 -0.00088 0.00037 -0.00084 -0.00048 -0.46812 D107 -1.61681 -0.00001 -0.00748 -0.00178 -0.00926 -1.62607 D108 0.24701 0.00029 -0.00484 -0.00109 -0.00594 0.24107 D109 2.94671 -0.00041 -0.00223 -0.00153 -0.00376 2.94295 Item Value Threshold Converged? Maximum Force 0.000083 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.009902 0.001800 NO RMS Displacement 0.001614 0.001200 NO Predicted change in Energy=-3.979130D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.591875 -1.926431 1.515295 2 1 0 1.496315 -1.347136 1.494526 3 1 0 0.625505 -2.796090 2.142781 4 6 0 -0.273083 -1.896377 0.433627 5 6 0 -1.448349 -2.613665 0.419217 6 1 0 -0.143751 -1.116699 -0.296442 7 1 0 -2.110668 -2.550165 -0.423981 8 1 0 -1.535151 -3.510641 1.000765 9 6 0 -0.571353 -0.738119 2.955705 10 1 0 0.083894 -0.799201 3.804773 11 1 0 -0.497273 0.170911 2.390622 12 6 0 -1.756796 -1.454729 2.944739 13 6 0 -2.622784 -1.415828 1.875106 14 1 0 -1.880442 -2.239173 3.670747 15 1 0 -3.522126 -2.002952 1.884899 16 1 0 -2.647465 -0.553993 1.237183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074256 0.000000 3 H 1.072929 1.810529 0.000000 4 C 1.385302 2.134934 2.130294 0.000000 5 C 2.415822 3.381040 2.702744 1.376938 0.000000 6 H 2.116413 2.439362 3.059726 1.075931 2.110699 7 H 3.384313 4.258905 3.759705 2.130645 1.074095 8 H 2.701611 3.756906 2.546216 2.126101 1.072520 9 C 2.199992 2.604073 2.515662 2.791309 3.274228 10 H 2.601999 2.762681 2.653889 3.563124 4.135461 11 H 2.520175 2.661174 3.182004 2.855481 3.541870 12 C 2.789636 3.563345 2.849166 2.949939 2.795807 13 C 3.274784 4.137213 3.539513 2.798193 2.221198 14 H 3.294864 4.115112 2.987407 3.630434 3.301423 15 H 4.131280 5.076144 4.230652 3.560032 2.611847 16 H 3.529059 4.226845 4.069329 2.843482 2.519761 6 7 8 9 10 6 H 0.000000 7 H 2.437181 0.000000 8 H 3.057728 1.812080 0.000000 9 C 3.301913 4.132224 3.526695 0.000000 10 H 4.119781 5.075858 4.223231 1.074242 0.000000 11 H 3.000538 4.234298 4.069732 1.072913 1.810717 12 C 3.636129 3.559983 2.838123 1.385253 2.134834 13 C 3.309184 2.614342 2.517074 2.415648 3.380821 14 H 4.473771 4.112969 2.977358 2.116166 2.439282 15 H 4.117901 2.760902 2.646298 3.384301 4.258911 16 H 2.989519 2.651852 3.167792 2.701382 3.756724 11 12 13 14 15 11 H 0.000000 12 C 2.129824 0.000000 13 C 2.702091 1.376795 0.000000 14 H 3.059474 1.075978 2.110284 0.000000 15 H 3.759145 2.130775 1.074070 2.437249 0.000000 16 H 2.545434 2.126115 1.072526 3.057840 1.812194 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 1.070839 -1.208491 -0.252834 2 1 0 1.366119 -2.128543 0.216570 3 1 0 0.899663 -1.274107 -1.309986 4 6 0 1.443521 0.003117 0.305894 5 6 0 1.079803 1.207314 -0.254086 6 1 0 1.811340 0.002494 1.317000 7 1 0 1.362886 2.130361 0.216581 8 1 0 0.890040 1.272090 -1.307696 9 6 0 -1.070097 -1.209476 0.253481 10 1 0 -1.362305 -2.129869 -0.217145 11 1 0 -0.903977 -1.274317 1.311471 12 6 0 -1.442100 0.001591 -0.306748 13 6 0 -1.082344 1.206141 0.254679 14 1 0 -1.802126 0.000580 -1.320705 15 1 0 -1.363720 2.129042 -0.217241 16 1 0 -0.895649 1.271102 1.308832 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5621119 3.6414055 2.3215558 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.4855745550 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.614778685 A.U. after 9 cycles Convg = 0.7478D-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 -0.007920333 0.007984305 0.009717141 2 1 -0.000061780 0.000096683 0.000090579 3 1 0.000144208 -0.000133474 -0.000078296 4 6 0.000027339 -0.000208920 0.000111043 5 6 -0.004531096 0.004720369 0.005719268 6 1 -0.000062407 0.000088392 0.000066327 7 1 -0.000084207 0.000083799 0.000071774 8 1 -0.000020337 -0.000128563 -0.000077145 9 6 0.007713589 -0.007989056 -0.009688659 10 1 0.000085505 -0.000055145 -0.000070799 11 1 0.000080065 0.000123627 0.000006324 12 6 0.000061222 0.000098970 -0.000079492 13 6 0.004702359 -0.004788798 -0.005823735 14 1 -0.000052998 0.000065997 0.000068167 15 1 0.000032236 -0.000047880 -0.000023764 16 1 -0.000113366 0.000089693 -0.000008734 ------------------------------------------------------------------- Cartesian Forces: Max 0.009717141 RMS 0.003514424 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003085122 RMS 0.000523097 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= -8.36D-06 DEPred=-3.98D-06 R= 2.10D+00 SS= 1.41D+00 RLast= 3.64D-02 DXNew= 2.4000D+00 1.0934D-01 Trust test= 2.10D+00 RLast= 3.64D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00540 0.00948 0.01336 0.01827 0.01957 Eigenvalues --- 0.02494 0.03112 0.03335 0.03906 0.03997 Eigenvalues --- 0.04036 0.04507 0.04671 0.04726 0.05256 Eigenvalues --- 0.05479 0.05707 0.05955 0.06019 0.06543 Eigenvalues --- 0.06625 0.07837 0.09188 0.09495 0.09789 Eigenvalues --- 0.10567 0.25494 0.26007 0.26183 0.26394 Eigenvalues --- 0.27577 0.28026 0.29118 0.29535 0.32054 Eigenvalues --- 0.32381 0.33107 0.36512 0.36538 0.39807 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-2.41631539D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.73167 -3.11794 1.88809 -0.75037 0.24855 Iteration 1 RMS(Cart)= 0.00107264 RMS(Int)= 0.00000304 Iteration 2 RMS(Cart)= 0.00000115 RMS(Int)= 0.00000264 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000264 Iteration 1 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000081 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03005 0.00077 0.00017 -0.00020 -0.00003 2.03002 R2 2.02754 0.00055 0.00030 -0.00017 0.00013 2.02767 R3 2.61784 0.00080 -0.00049 0.00032 -0.00017 2.61767 R4 4.15738 -0.00309 0.00001 0.00000 0.00001 4.15739 R5 4.91707 -0.00189 -0.00080 -0.00025 -0.00105 4.91602 R6 4.76244 -0.00161 -0.00039 -0.00007 -0.00046 4.76198 R7 5.27165 -0.00150 0.00018 0.00021 0.00039 5.27204 R8 4.92098 -0.00189 -0.00367 -0.00029 -0.00395 4.91703 R9 4.75391 -0.00152 0.00292 0.00092 0.00384 4.75775 R10 5.38414 -0.00053 0.00448 0.00121 0.00569 5.38984 R11 2.60204 0.00054 -0.00029 0.00019 -0.00011 2.60193 R12 2.03321 0.00001 0.00019 -0.00008 0.00011 2.03332 R13 5.27481 -0.00154 -0.00061 -0.00025 -0.00086 5.27395 R14 5.39608 -0.00057 0.00046 -0.00045 0.00001 5.39608 R15 5.57458 -0.00068 -0.00098 0.00004 -0.00094 5.57363 R16 5.28782 -0.00102 -0.00088 -0.00018 -0.00106 5.28676 R17 5.37340 -0.00045 0.00087 0.00012 0.00098 5.37438 R18 2.02975 0.00046 0.00011 -0.00011 0.00001 2.02975 R19 2.02677 0.00035 0.00029 -0.00013 0.00016 2.02693 R20 5.28331 -0.00100 0.00153 0.00032 0.00186 5.28517 R21 4.19746 -0.00181 0.00000 0.00000 0.00000 4.19746 R22 4.93568 -0.00104 -0.00101 0.00021 -0.00081 4.93487 R23 4.76166 -0.00085 -0.00065 0.00026 -0.00039 4.76126 R24 4.94039 -0.00108 -0.00250 -0.00044 -0.00294 4.93745 R25 5.36327 -0.00041 0.00640 0.00103 0.00744 5.37071 R26 4.75658 -0.00088 0.00239 0.00048 0.00288 4.75946 R27 2.03002 0.00078 0.00011 -0.00006 0.00004 2.03007 R28 2.02751 0.00059 0.00027 -0.00009 0.00019 2.02770 R29 2.61775 0.00078 -0.00017 -0.00001 -0.00018 2.61757 R30 2.60177 0.00057 -0.00006 0.00011 0.00005 2.60181 R31 2.03330 0.00000 0.00026 -0.00024 0.00002 2.03332 R32 2.02970 0.00043 0.00013 -0.00010 0.00003 2.02972 R33 2.02678 0.00037 0.00013 -0.00001 0.00012 2.02690 A1 2.00645 -0.00012 0.00032 -0.00027 0.00006 2.00651 A2 2.09311 -0.00027 -0.00044 0.00002 -0.00041 2.09270 A3 1.51854 0.00015 -0.00129 -0.00015 -0.00144 1.51710 A4 1.49251 0.00006 -0.00316 -0.00008 -0.00324 1.48927 A5 2.24921 0.00059 -0.00234 -0.00013 -0.00248 2.24674 A6 2.08725 -0.00015 0.00052 0.00015 0.00066 2.08792 A7 1.41281 0.00033 0.00065 0.00051 0.00115 1.41396 A8 2.07713 0.00083 0.00152 0.00054 0.00206 2.07919 A9 2.16005 0.00064 -0.00005 -0.00020 -0.00024 2.15980 A10 0.72196 0.00048 0.00012 -0.00002 0.00009 0.72205 A11 0.81139 0.00050 -0.00008 -0.00001 -0.00009 0.81130 A12 0.81955 0.00052 0.00026 -0.00001 0.00024 0.81979 A13 2.12916 -0.00021 0.00121 -0.00013 0.00109 2.13026 A14 2.06064 0.00004 -0.00106 0.00026 -0.00079 2.05985 A15 1.69693 -0.00021 0.00050 0.00007 0.00058 1.69751 A16 1.88700 -0.00021 0.00100 0.00017 0.00117 1.88817 A17 2.06348 0.00005 -0.00041 -0.00017 -0.00058 2.06290 A18 1.70561 0.00005 0.00099 0.00010 0.00110 1.70671 A19 1.89367 0.00011 0.00127 0.00018 0.00146 1.89513 A20 1.90207 0.00007 -0.00182 -0.00029 -0.00211 1.89996 A21 1.52062 -0.00011 -0.00189 -0.00031 -0.00220 1.51843 A22 2.12890 0.00015 -0.00192 -0.00043 -0.00235 2.12654 A23 1.90291 0.00006 -0.00108 -0.00043 -0.00150 1.90141 A24 1.52080 -0.00006 -0.00111 -0.00042 -0.00153 1.51927 A25 0.89381 0.00042 0.00039 0.00006 0.00045 0.89425 A26 0.99981 0.00042 0.00085 0.00008 0.00093 1.00074 A27 0.75061 0.00032 0.00027 0.00003 0.00030 0.75091 A28 0.99642 0.00043 0.00095 0.00012 0.00106 0.99748 A29 0.92602 0.00034 0.00152 0.00014 0.00166 0.92769 A30 0.75068 0.00023 0.00021 0.00001 0.00022 0.75090 A31 2.09871 -0.00017 -0.00039 -0.00001 -0.00040 2.09831 A32 2.09332 0.00002 0.00070 0.00017 0.00087 2.09419 A33 2.15318 0.00028 -0.00022 -0.00020 -0.00042 2.15276 A34 2.00998 -0.00012 -0.00004 -0.00012 -0.00016 2.00982 A35 2.23522 0.00041 -0.00181 -0.00025 -0.00206 2.23316 A36 1.50787 0.00011 -0.00025 -0.00016 -0.00041 1.50746 A37 1.48375 0.00007 -0.00276 -0.00027 -0.00303 1.48072 A38 1.39694 0.00018 -0.00014 0.00026 0.00012 1.39706 A39 2.05905 0.00048 0.00115 0.00026 0.00140 2.06046 A40 0.80732 0.00032 -0.00025 -0.00005 -0.00030 0.80702 A41 0.81677 0.00033 0.00007 -0.00003 0.00005 0.81682 A42 0.72100 0.00028 0.00020 -0.00010 0.00010 0.72110 A43 0.72212 0.00049 0.00029 -0.00017 0.00011 0.72224 A44 0.81085 0.00051 0.00014 0.00008 0.00022 0.81107 A45 1.51665 0.00015 0.00011 -0.00016 -0.00005 1.51660 A46 1.41800 0.00025 -0.00156 0.00000 -0.00156 1.41644 A47 2.15803 0.00066 0.00063 0.00010 0.00073 2.15876 A48 0.81993 0.00049 -0.00003 0.00004 0.00001 0.81994 A49 1.48940 0.00010 -0.00109 -0.00005 -0.00114 1.48826 A50 2.08296 0.00076 -0.00073 -0.00017 -0.00090 2.08206 A51 2.24641 0.00059 -0.00057 0.00000 -0.00057 2.24584 A52 2.00682 -0.00020 -0.00021 -0.00009 -0.00030 2.00653 A53 2.09304 -0.00029 -0.00041 0.00001 -0.00040 2.09264 A54 2.08658 -0.00004 0.00094 0.00009 0.00102 2.08760 A55 0.89457 0.00042 0.00002 0.00001 0.00003 0.89461 A56 1.00129 0.00043 0.00012 -0.00005 0.00006 1.00135 A57 1.70747 0.00005 -0.00003 -0.00004 -0.00007 1.70740 A58 1.89570 0.00011 0.00211 -0.00003 0.00208 1.89779 A59 0.75155 0.00029 -0.00013 -0.00002 -0.00015 0.75140 A60 0.99838 0.00039 0.00008 -0.00007 0.00001 0.99840 A61 0.92838 0.00032 0.00040 -0.00006 0.00034 0.92872 A62 1.89711 0.00006 -0.00038 -0.00017 -0.00054 1.89656 A63 1.51354 -0.00005 0.00228 0.00007 0.00235 1.51589 A64 0.75132 0.00024 -0.00017 -0.00002 -0.00019 0.75112 A65 2.12118 0.00019 0.00229 0.00022 0.00251 2.12369 A66 1.69832 -0.00023 0.00008 -0.00009 -0.00001 1.69831 A67 1.89650 0.00010 0.00216 0.00025 0.00242 1.89892 A68 1.88949 -0.00021 0.00005 -0.00013 -0.00009 1.88940 A69 1.51379 -0.00002 0.00244 0.00033 0.00277 1.51655 A70 2.12916 -0.00021 0.00112 -0.00001 0.00113 2.13028 A71 2.06025 0.00006 -0.00004 -0.00021 -0.00024 2.06001 A72 2.06295 0.00004 -0.00070 0.00020 -0.00049 2.06246 A73 0.80650 0.00032 0.00013 0.00006 0.00019 0.80668 A74 0.81658 0.00034 0.00012 0.00005 0.00016 0.81675 A75 2.23183 0.00043 -0.00063 0.00023 -0.00041 2.23143 A76 0.72089 0.00028 0.00013 -0.00007 0.00006 0.72094 A77 2.15047 0.00029 0.00107 0.00015 0.00123 2.15170 A78 1.50561 0.00014 0.00046 0.00015 0.00061 1.50622 A79 1.40007 0.00020 -0.00183 0.00005 -0.00178 1.39828 A80 1.48072 0.00008 -0.00175 0.00013 -0.00161 1.47910 A81 2.06246 0.00049 -0.00081 0.00004 -0.00077 2.06168 A82 2.09918 -0.00017 -0.00075 -0.00001 -0.00076 2.09842 A83 2.09355 -0.00004 0.00078 0.00003 0.00080 2.09435 A84 2.01021 -0.00007 0.00008 -0.00020 -0.00011 2.01009 D1 -3.13265 -0.00020 0.00249 -0.00013 0.00236 -3.13029 D2 -0.25608 -0.00072 0.00135 -0.00029 0.00106 -0.25502 D3 -2.28254 -0.00067 0.00274 0.00006 0.00280 -2.27974 D4 -1.94199 -0.00055 0.00252 0.00002 0.00254 -1.93945 D5 0.48925 0.00109 0.00145 0.00018 0.00163 0.49088 D6 -2.91736 0.00057 0.00031 0.00002 0.00033 -2.91704 D7 1.33936 0.00062 0.00170 0.00037 0.00207 1.34143 D8 1.67991 0.00074 0.00148 0.00033 0.00181 1.68172 D9 -1.24424 0.00031 0.00019 -0.00050 -0.00031 -1.24455 D10 1.63233 -0.00021 -0.00095 -0.00066 -0.00161 1.63072 D11 -0.39413 -0.00016 0.00044 -0.00031 0.00013 -0.39400 D12 -0.05358 -0.00004 0.00022 -0.00035 -0.00013 -0.05371 D13 2.55566 -0.00013 -0.00201 0.00006 -0.00195 2.55370 D14 3.01016 -0.00013 -0.00242 -0.00002 -0.00243 3.00772 D15 2.13707 -0.00011 -0.00082 0.00021 -0.00061 2.13647 D16 -1.99339 0.00000 -0.00079 0.00041 -0.00038 -1.99378 D17 3.09567 0.00008 0.00077 -0.00008 0.00070 3.09638 D18 -2.73301 0.00008 0.00037 -0.00015 0.00022 -2.73279 D19 2.67709 0.00010 0.00197 0.00008 0.00205 2.67914 D20 -1.45338 0.00020 0.00200 0.00028 0.00227 -1.45111 D21 2.08273 -0.00010 0.00070 -0.00006 0.00065 2.08338 D22 2.53723 -0.00010 0.00029 -0.00013 0.00017 2.53740 D23 1.66415 -0.00008 0.00189 0.00010 0.00199 1.66614 D24 -2.46632 0.00003 0.00192 0.00030 0.00222 -2.46410 D25 2.02004 0.00016 -0.00142 0.00000 -0.00142 2.01862 D26 3.11416 -0.00017 -0.00239 -0.00005 -0.00244 3.11172 D27 -0.46957 -0.00087 -0.00168 0.00000 -0.00168 -0.47126 D28 1.24196 -0.00042 -0.00151 0.00035 -0.00115 1.24080 D29 0.23801 0.00036 -0.00115 0.00005 -0.00111 0.23690 D30 2.93746 -0.00035 -0.00045 0.00010 -0.00035 2.93711 D31 -1.63420 0.00011 -0.00027 0.00045 0.00018 -1.63402 D32 2.27037 0.00049 -0.00286 -0.00031 -0.00317 2.26720 D33 -1.31337 -0.00022 -0.00216 -0.00026 -0.00241 -1.31578 D34 0.39816 0.00024 -0.00198 0.00009 -0.00188 0.39628 D35 1.92869 0.00031 -0.00285 -0.00029 -0.00313 1.92555 D36 -1.65505 -0.00040 -0.00214 -0.00024 -0.00238 -1.65743 D37 0.05648 0.00006 -0.00196 0.00011 -0.00185 0.05463 D38 2.67840 0.00009 0.00167 -0.00033 0.00134 2.67974 D39 1.66514 -0.00011 0.00130 -0.00002 0.00129 1.66643 D40 2.13766 -0.00013 -0.00095 -0.00004 -0.00099 2.13667 D41 -1.44992 0.00019 0.00100 -0.00058 0.00042 -1.44951 D42 -2.46318 -0.00001 0.00064 -0.00027 0.00036 -2.46281 D43 -1.99067 -0.00002 -0.00161 -0.00030 -0.00191 -1.99258 D44 3.09579 0.00007 0.00094 -0.00026 0.00067 3.09646 D45 2.08253 -0.00013 0.00057 0.00005 0.00062 2.08315 D46 2.55504 -0.00014 -0.00168 0.00002 -0.00165 2.55339 D47 -2.73301 0.00009 0.00058 -0.00029 0.00029 -2.73273 D48 2.53691 -0.00011 0.00022 0.00002 0.00024 2.53715 D49 3.00943 -0.00013 -0.00203 -0.00001 -0.00204 3.00739 D50 0.94235 -0.00046 0.00139 -0.00001 0.00137 0.94373 D51 -2.42464 0.00003 0.00090 -0.00028 0.00062 -2.42402 D52 2.42808 -0.00004 -0.00007 -0.00022 -0.00028 2.42780 D53 -3.13980 -0.00001 0.00058 0.00009 0.00067 -3.13913 D54 -1.71104 0.00009 0.00105 0.00000 0.00105 -1.71000 D55 -3.14150 0.00003 0.00008 0.00006 0.00014 -3.14136 D56 -2.42620 0.00006 0.00072 0.00037 0.00110 -2.42510 D57 -3.13887 0.00001 -0.00114 -0.00021 -0.00135 -3.14023 D58 1.71385 -0.00006 -0.00211 -0.00015 -0.00226 1.71159 D59 2.42915 -0.00003 -0.00146 0.00016 -0.00130 2.42785 D60 -2.68255 -0.00013 -0.00177 0.00022 -0.00155 -2.68410 D61 -1.66709 -0.00007 -0.00171 0.00006 -0.00165 -1.66874 D62 -2.14691 -0.00003 0.00221 0.00020 0.00242 -2.14449 D63 1.45297 -0.00009 -0.00043 0.00004 -0.00039 1.45259 D64 2.46843 -0.00003 -0.00037 -0.00011 -0.00049 2.46795 D65 1.98861 0.00000 0.00356 0.00003 0.00358 1.99219 D66 -3.09446 0.00004 -0.00190 0.00000 -0.00190 -3.09636 D67 -2.07900 0.00010 -0.00184 -0.00016 -0.00200 -2.08100 D68 -2.55882 0.00014 0.00208 -0.00002 0.00207 -2.55676 D69 2.73331 -0.00004 -0.00155 0.00003 -0.00151 2.73180 D70 -2.53441 0.00002 -0.00149 -0.00013 -0.00161 -2.53602 D71 -3.01423 0.00005 0.00244 0.00002 0.00246 -3.01178 D72 -2.55918 0.00014 0.00215 0.00002 0.00217 -2.55701 D73 -3.01456 0.00004 0.00239 0.00010 0.00250 -3.01206 D74 -2.14614 -0.00003 0.00185 0.00006 0.00191 -2.14423 D75 1.99152 -0.00002 0.00104 0.00024 0.00129 1.99281 D76 -3.09436 0.00005 -0.00195 -0.00009 -0.00204 -3.09639 D77 2.73345 -0.00005 -0.00171 0.00000 -0.00171 2.73174 D78 -2.68132 -0.00012 -0.00225 -0.00004 -0.00230 -2.68362 D79 1.45634 -0.00011 -0.00306 0.00014 -0.00292 1.45342 D80 -2.07924 0.00012 -0.00156 -0.00021 -0.00177 -2.08101 D81 -2.53462 0.00003 -0.00132 -0.00012 -0.00144 -2.53606 D82 -1.66621 -0.00005 -0.00186 -0.00016 -0.00203 -1.66824 D83 2.47146 -0.00004 -0.00268 0.00002 -0.00265 2.46880 D84 2.01962 0.00007 -0.00260 -0.00014 -0.00275 2.01687 D85 0.95374 -0.00027 0.00147 0.00004 0.00152 0.95525 D86 -0.39581 -0.00018 0.00126 -0.00013 0.00112 -0.39469 D87 -0.05507 -0.00007 0.00097 -0.00021 0.00075 -0.05432 D88 -1.24880 0.00031 0.00229 0.00005 0.00233 -1.24647 D89 1.62371 -0.00018 0.00390 0.00003 0.00393 1.62763 D90 -2.27974 -0.00068 0.00095 0.00000 0.00095 -2.27880 D91 -1.93901 -0.00057 0.00065 -0.00007 0.00058 -1.93843 D92 -3.13274 -0.00019 0.00197 0.00019 0.00216 -3.13058 D93 -0.26023 -0.00069 0.00359 0.00017 0.00375 -0.25648 D94 1.34295 0.00059 0.00026 0.00000 0.00026 1.34321 D95 1.68369 0.00070 -0.00004 -0.00008 -0.00011 1.68357 D96 0.48996 0.00108 0.00128 0.00019 0.00147 0.49143 D97 -2.92072 0.00059 0.00290 0.00016 0.00306 -2.91766 D98 0.39961 0.00023 -0.00241 -0.00018 -0.00259 0.39702 D99 2.26675 0.00052 -0.00152 0.00015 -0.00136 2.26539 D100 -1.31456 -0.00022 -0.00120 -0.00037 -0.00157 -1.31612 D101 0.05786 0.00003 -0.00241 -0.00014 -0.00254 0.05532 D102 1.92500 0.00032 -0.00152 0.00020 -0.00132 1.92368 D103 -1.65630 -0.00041 -0.00120 -0.00033 -0.00152 -1.65783 D104 1.24604 -0.00044 -0.00293 -0.00029 -0.00322 1.24282 D105 3.11318 -0.00015 -0.00205 0.00004 -0.00200 3.11118 D106 -0.46812 -0.00089 -0.00172 -0.00048 -0.00220 -0.47032 D107 -1.62607 0.00005 -0.00465 -0.00021 -0.00485 -1.63092 D108 0.24107 0.00034 -0.00376 0.00013 -0.00363 0.23744 D109 2.94295 -0.00040 -0.00344 -0.00039 -0.00384 2.93912 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.006540 0.001800 NO RMS Displacement 0.001073 0.001200 YES Predicted change in Energy=-9.480929D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.592087 -1.927116 1.515635 2 1 0 1.495167 -1.345721 1.495239 3 1 0 0.627727 -2.797251 2.142470 4 6 0 -0.273129 -1.897065 0.434289 5 6 0 -1.448449 -2.614127 0.418671 6 1 0 -0.144334 -1.116107 -0.294592 7 1 0 -2.111081 -2.547874 -0.424072 8 1 0 -1.536076 -3.512545 0.998021 9 6 0 -0.570863 -0.737842 2.955481 10 1 0 0.084264 -0.800033 3.804590 11 1 0 -0.494943 0.171221 2.390505 12 6 0 -1.756788 -1.453469 2.944503 13 6 0 -2.622759 -1.416411 1.874758 14 1 0 -1.882083 -2.235712 3.672613 15 1 0 -3.521203 -2.004914 1.885662 16 1 0 -2.649190 -0.555323 1.235792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074239 0.000000 3 H 1.072999 1.810607 0.000000 4 C 1.385212 2.134588 2.130671 0.000000 5 C 2.416423 3.381232 2.704723 1.376880 0.000000 6 H 2.115886 2.438070 3.059673 1.075989 2.110338 7 H 3.384512 4.258398 3.761702 2.130353 1.074098 8 H 2.703810 3.759094 2.550187 2.126642 1.072604 9 C 2.199996 2.601981 2.517692 2.790852 3.275059 10 H 2.601445 2.760710 2.654595 3.562322 4.135770 11 H 2.519931 2.657659 3.183354 2.855484 3.543370 12 C 2.789842 3.561908 2.852179 2.949440 2.796789 13 C 3.274908 4.135982 3.541758 2.797632 2.221198 14 H 3.296863 4.115685 2.992627 3.631826 3.304449 15 H 4.130632 5.074537 4.231710 3.559227 2.611419 16 H 3.530723 4.227025 4.072652 2.844002 2.519552 6 7 8 9 10 6 H 0.000000 7 H 2.436148 0.000000 8 H 3.057894 1.812062 0.000000 9 C 3.299695 4.131570 3.530194 0.000000 10 H 4.117700 5.075044 4.226116 1.074264 0.000000 11 H 2.998314 4.234055 4.073464 1.073014 1.810650 12 C 3.633945 3.559571 2.842059 1.385157 2.134526 13 C 3.307394 2.612785 2.518596 2.416339 3.381145 14 H 4.473479 4.114938 2.983868 2.115937 2.438260 15 H 4.116641 2.760094 2.646051 3.384448 4.258334 16 H 2.988454 2.648579 3.168710 2.703717 3.759039 11 12 13 14 15 11 H 0.000000 12 C 2.130443 0.000000 13 C 2.704472 1.376819 0.000000 14 H 3.059622 1.075987 2.110009 0.000000 15 H 3.761473 2.130351 1.074084 2.435812 0.000000 16 H 2.549903 2.126673 1.072590 3.057819 1.812195 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 1.069626 -1.209761 -0.253163 2 1 0 1.361990 -2.129766 0.218116 3 1 0 0.900544 -1.276411 -1.310658 4 6 0 1.442999 0.001488 0.305658 5 6 0 1.081644 1.206633 -0.253670 6 1 0 1.808755 -0.000029 1.317573 7 1 0 1.364063 2.128632 0.219451 8 1 0 0.894151 1.273767 -1.307624 9 6 0 -1.071265 -1.208717 0.253362 10 1 0 -1.363986 -2.128371 -0.218438 11 1 0 -0.904775 -1.275412 1.311280 12 6 0 -1.442313 0.002918 -0.306036 13 6 0 -1.080760 1.207603 0.254002 14 1 0 -1.805182 0.002179 -1.318989 15 1 0 -1.360860 2.129962 -0.219764 16 1 0 -0.894285 1.274468 1.308139 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5603891 3.6419161 2.3210482 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.4735548675 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.614781941 A.U. after 10 cycles Convg = 0.5309D-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 -0.007891519 0.007994261 0.009730492 2 1 0.000009745 0.000010404 0.000040251 3 1 0.000049997 -0.000058571 -0.000044856 4 6 0.000069308 -0.000077113 0.000004226 5 6 -0.004606345 0.004717291 0.005778958 6 1 -0.000078797 0.000069039 0.000067645 7 1 -0.000036472 0.000013183 0.000026521 8 1 0.000006434 -0.000029821 -0.000017989 9 6 0.007794654 -0.007976880 -0.009703004 10 1 0.000037778 0.000002887 -0.000035878 11 1 0.000027223 0.000018073 -0.000018597 12 6 -0.000073973 0.000071757 0.000030941 13 6 0.004694786 -0.004782616 -0.005833774 14 1 0.000047317 -0.000031766 -0.000017866 15 1 -0.000018072 0.000022541 -0.000011401 16 1 -0.000032065 0.000037331 0.000004332 ------------------------------------------------------------------- Cartesian Forces: Max 0.009730492 RMS 0.003521598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003081412 RMS 0.000522449 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= -3.26D-06 DEPred=-9.48D-08 R= 3.43D+01 SS= 1.41D+00 RLast= 2.59D-02 DXNew= 2.4000D+00 7.7565D-02 Trust test= 3.43D+01 RLast= 2.59D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00535 0.00744 0.01367 0.01816 0.01968 Eigenvalues --- 0.02442 0.02545 0.03338 0.03915 0.03989 Eigenvalues --- 0.04011 0.04529 0.04678 0.04719 0.05171 Eigenvalues --- 0.05317 0.05514 0.05730 0.06029 0.06527 Eigenvalues --- 0.06624 0.07160 0.09150 0.09491 0.09616 Eigenvalues --- 0.10470 0.25444 0.25851 0.26100 0.26375 Eigenvalues --- 0.27582 0.28015 0.29120 0.29477 0.32029 Eigenvalues --- 0.32382 0.33080 0.36496 0.36539 0.38833 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-2.03418598D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.44530 -0.75522 0.45267 -0.16244 0.01969 Iteration 1 RMS(Cart)= 0.00026231 RMS(Int)= 0.00000046 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000045 Iteration 1 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03002 0.00077 -0.00002 0.00005 0.00003 2.03005 R2 2.02767 0.00054 0.00004 0.00003 0.00007 2.02774 R3 2.61767 0.00081 -0.00003 -0.00003 -0.00006 2.61761 R4 4.15739 -0.00308 0.00000 0.00000 0.00000 4.15739 R5 4.91602 -0.00187 -0.00047 -0.00014 -0.00062 4.91540 R6 4.76198 -0.00162 0.00023 -0.00017 0.00006 4.76204 R7 5.27204 -0.00149 -0.00004 0.00003 -0.00001 5.27203 R8 4.91703 -0.00185 -0.00080 -0.00013 -0.00093 4.91610 R9 4.75775 -0.00155 0.00118 0.00048 0.00166 4.75941 R10 5.38984 -0.00056 0.00149 0.00034 0.00183 5.39167 R11 2.60193 0.00054 -0.00001 0.00000 -0.00002 2.60191 R12 2.03332 -0.00001 0.00002 -0.00002 0.00000 2.03332 R13 5.27395 -0.00153 -0.00022 -0.00025 -0.00047 5.27347 R14 5.39608 -0.00060 0.00045 -0.00063 -0.00018 5.39590 R15 5.57363 -0.00066 -0.00036 -0.00009 -0.00045 5.57318 R16 5.28676 -0.00100 -0.00027 -0.00015 -0.00042 5.28634 R17 5.37438 -0.00046 0.00070 -0.00015 0.00054 5.37493 R18 2.02975 0.00045 0.00000 0.00002 0.00002 2.02977 R19 2.02693 0.00033 0.00005 0.00000 0.00005 2.02698 R20 5.28517 -0.00101 0.00028 0.00002 0.00030 5.28547 R21 4.19746 -0.00181 0.00000 0.00000 0.00000 4.19746 R22 4.93487 -0.00103 -0.00019 0.00015 -0.00004 4.93483 R23 4.76126 -0.00087 0.00044 0.00009 0.00053 4.76180 R24 4.93745 -0.00106 -0.00070 -0.00024 -0.00093 4.93651 R25 5.37071 -0.00046 0.00175 0.00014 0.00189 5.37260 R26 4.75946 -0.00090 0.00077 0.00021 0.00098 4.76043 R27 2.03007 0.00078 0.00002 -0.00001 0.00001 2.03007 R28 2.02770 0.00055 0.00006 -0.00001 0.00005 2.02775 R29 2.61757 0.00080 -0.00007 0.00007 -0.00001 2.61756 R30 2.60181 0.00057 0.00001 0.00003 0.00004 2.60185 R31 2.03332 0.00001 -0.00002 0.00005 0.00002 2.03334 R32 2.02972 0.00043 0.00001 0.00001 0.00002 2.02974 R33 2.02690 0.00034 0.00005 0.00001 0.00006 2.02696 A1 2.00651 -0.00011 -0.00021 0.00003 -0.00018 2.00633 A2 2.09270 -0.00027 0.00002 0.00000 0.00002 2.09271 A3 1.51710 0.00017 -0.00033 -0.00014 -0.00048 1.51662 A4 1.48927 0.00010 -0.00067 -0.00004 -0.00070 1.48857 A5 2.24674 0.00061 -0.00048 -0.00008 -0.00056 2.24617 A6 2.08792 -0.00016 0.00016 -0.00005 0.00011 2.08802 A7 1.41396 0.00033 0.00039 0.00031 0.00070 1.41467 A8 2.07919 0.00081 0.00059 0.00030 0.00089 2.08008 A9 2.15980 0.00064 -0.00004 -0.00009 -0.00013 2.15967 A10 0.72205 0.00048 -0.00002 0.00004 0.00002 0.72207 A11 0.81130 0.00050 0.00002 0.00003 0.00005 0.81135 A12 0.81979 0.00051 0.00008 0.00001 0.00009 0.81988 A13 2.13026 -0.00021 0.00022 -0.00007 0.00015 2.13041 A14 2.05985 0.00005 -0.00008 0.00006 -0.00002 2.05982 A15 1.69751 -0.00021 0.00014 0.00006 0.00020 1.69771 A16 1.88817 -0.00022 0.00023 0.00008 0.00032 1.88849 A17 2.06290 0.00005 -0.00020 -0.00003 -0.00023 2.06267 A18 1.70671 0.00004 0.00025 0.00006 0.00031 1.70703 A19 1.89513 0.00009 0.00036 0.00008 0.00044 1.89557 A20 1.89996 0.00008 -0.00044 -0.00031 -0.00075 1.89920 A21 1.51843 -0.00009 -0.00044 -0.00035 -0.00079 1.51764 A22 2.12654 0.00016 -0.00052 -0.00034 -0.00086 2.12568 A23 1.90141 0.00007 -0.00039 -0.00032 -0.00071 1.90070 A24 1.51927 -0.00004 -0.00038 -0.00033 -0.00071 1.51855 A25 0.89425 0.00042 0.00010 0.00003 0.00014 0.89439 A26 1.00074 0.00041 0.00017 0.00001 0.00018 1.00091 A27 0.75091 0.00031 0.00008 0.00005 0.00013 0.75104 A28 0.99748 0.00042 0.00026 0.00003 0.00029 0.99777 A29 0.92769 0.00033 0.00037 -0.00001 0.00036 0.92804 A30 0.75090 0.00023 0.00003 0.00001 0.00004 0.75095 A31 2.09831 -0.00017 0.00002 -0.00003 -0.00001 2.09830 A32 2.09419 0.00000 0.00034 -0.00005 0.00029 2.09448 A33 2.15276 0.00029 -0.00011 -0.00008 -0.00020 2.15257 A34 2.00982 -0.00010 -0.00030 0.00012 -0.00018 2.00964 A35 2.23316 0.00042 -0.00046 -0.00014 -0.00060 2.23255 A36 1.50746 0.00012 -0.00019 -0.00013 -0.00031 1.50714 A37 1.48072 0.00009 -0.00063 -0.00013 -0.00076 1.47997 A38 1.39706 0.00019 0.00007 0.00016 0.00023 1.39729 A39 2.06046 0.00048 0.00032 0.00012 0.00043 2.06089 A40 0.80702 0.00032 -0.00003 0.00000 -0.00004 0.80698 A41 0.81682 0.00033 -0.00001 -0.00001 -0.00002 0.81680 A42 0.72110 0.00028 -0.00005 -0.00002 -0.00006 0.72104 A43 0.72224 0.00049 -0.00006 0.00000 -0.00006 0.72218 A44 0.81107 0.00051 0.00007 0.00004 0.00011 0.81118 A45 1.51660 0.00016 -0.00019 -0.00014 -0.00032 1.51628 A46 1.41644 0.00027 -0.00018 -0.00005 -0.00023 1.41621 A47 2.15876 0.00065 0.00010 0.00003 0.00013 2.15889 A48 0.81994 0.00048 -0.00001 -0.00002 -0.00003 0.81992 A49 1.48826 0.00012 -0.00038 0.00002 -0.00036 1.48790 A50 2.08206 0.00076 -0.00007 -0.00013 -0.00019 2.08187 A51 2.24584 0.00061 -0.00027 -0.00004 -0.00031 2.24553 A52 2.00653 -0.00017 -0.00026 0.00008 -0.00018 2.00634 A53 2.09264 -0.00029 -0.00004 0.00005 0.00001 2.09265 A54 2.08760 -0.00007 0.00038 -0.00005 0.00033 2.08793 A55 0.89461 0.00042 0.00003 -0.00003 0.00000 0.89461 A56 1.00135 0.00042 0.00007 -0.00008 -0.00001 1.00134 A57 1.70740 0.00005 0.00004 -0.00003 0.00001 1.70741 A58 1.89779 0.00009 0.00019 -0.00011 0.00007 1.89786 A59 0.75140 0.00028 -0.00003 -0.00003 -0.00006 0.75134 A60 0.99840 0.00039 0.00000 -0.00009 -0.00009 0.99831 A61 0.92872 0.00031 0.00012 -0.00015 -0.00003 0.92869 A62 1.89656 0.00006 -0.00008 -0.00009 -0.00017 1.89639 A63 1.51589 -0.00007 0.00025 -0.00010 0.00015 1.51604 A64 0.75112 0.00023 0.00000 -0.00001 -0.00001 0.75111 A65 2.12369 0.00017 0.00029 -0.00003 0.00026 2.12395 A66 1.69831 -0.00023 0.00005 -0.00007 -0.00001 1.69830 A67 1.89892 0.00008 0.00031 -0.00001 0.00030 1.89922 A68 1.88940 -0.00022 0.00008 -0.00009 -0.00002 1.88939 A69 1.51655 -0.00003 0.00039 -0.00001 0.00038 1.51693 A70 2.13028 -0.00022 0.00027 -0.00008 0.00018 2.13047 A71 2.06001 0.00006 -0.00015 -0.00004 -0.00019 2.05982 A72 2.06246 0.00004 -0.00007 0.00009 0.00002 2.06248 A73 0.80668 0.00031 0.00008 0.00003 0.00010 0.80679 A74 0.81675 0.00033 0.00007 -0.00001 0.00006 0.81681 A75 2.23143 0.00044 -0.00009 0.00011 0.00002 2.23145 A76 0.72094 0.00028 -0.00006 0.00004 -0.00001 0.72093 A77 2.15170 0.00029 0.00022 0.00004 0.00025 2.15195 A78 1.50622 0.00014 0.00006 0.00006 0.00012 1.50634 A79 1.39828 0.00021 -0.00009 0.00003 -0.00006 1.39822 A80 1.47910 0.00010 -0.00038 0.00013 -0.00024 1.47886 A81 2.06168 0.00049 0.00010 0.00003 0.00013 2.06181 A82 2.09842 -0.00017 -0.00009 0.00001 -0.00008 2.09834 A83 2.09435 -0.00005 0.00016 -0.00005 0.00011 2.09446 A84 2.01009 -0.00006 -0.00018 -0.00001 -0.00019 2.00990 D1 -3.13029 -0.00022 0.00039 -0.00006 0.00033 -3.12996 D2 -0.25502 -0.00073 0.00011 -0.00025 -0.00013 -0.25516 D3 -2.27974 -0.00070 0.00052 0.00007 0.00059 -2.27914 D4 -1.93945 -0.00058 0.00047 0.00008 0.00055 -1.93891 D5 0.49088 0.00108 0.00053 -0.00002 0.00051 0.49139 D6 -2.91704 0.00056 0.00025 -0.00021 0.00005 -2.91699 D7 1.34143 0.00060 0.00066 0.00011 0.00077 1.34221 D8 1.68172 0.00072 0.00061 0.00012 0.00073 1.68244 D9 -1.24455 0.00031 -0.00011 -0.00034 -0.00045 -1.24500 D10 1.63072 -0.00021 -0.00039 -0.00053 -0.00092 1.62980 D11 -0.39400 -0.00017 0.00002 -0.00021 -0.00019 -0.39419 D12 -0.05371 -0.00005 -0.00003 -0.00020 -0.00024 -0.05395 D13 2.55370 -0.00013 -0.00025 0.00003 -0.00023 2.55348 D14 3.00772 -0.00013 -0.00038 0.00006 -0.00033 3.00740 D15 2.13647 -0.00011 0.00001 0.00004 0.00005 2.13652 D16 -1.99378 -0.00001 0.00002 0.00009 0.00011 -1.99367 D17 3.09638 0.00007 0.00018 -0.00010 0.00008 3.09645 D18 -2.73279 0.00007 0.00005 -0.00007 -0.00003 -2.73281 D19 2.67914 0.00008 0.00044 -0.00009 0.00035 2.67949 D20 -1.45111 0.00019 0.00045 -0.00004 0.00041 -1.45070 D21 2.08338 -0.00011 0.00026 -0.00014 0.00012 2.08350 D22 2.53740 -0.00011 0.00014 -0.00011 0.00002 2.53742 D23 1.66614 -0.00010 0.00052 -0.00013 0.00040 1.66654 D24 -2.46410 0.00001 0.00054 -0.00008 0.00046 -2.46364 D25 2.01862 0.00018 -0.00037 0.00016 -0.00021 2.01840 D26 3.11172 -0.00015 -0.00049 -0.00002 -0.00051 3.11121 D27 -0.47126 -0.00087 -0.00043 0.00013 -0.00030 -0.47155 D28 1.24080 -0.00041 -0.00015 0.00026 0.00011 1.24091 D29 0.23690 0.00037 -0.00023 0.00016 -0.00008 0.23682 D30 2.93711 -0.00035 -0.00017 0.00031 0.00014 2.93725 D31 -1.63402 0.00011 0.00011 0.00043 0.00054 -1.63348 D32 2.26720 0.00051 -0.00068 -0.00019 -0.00088 2.26632 D33 -1.31578 -0.00021 -0.00061 -0.00004 -0.00066 -1.31644 D34 0.39628 0.00025 -0.00034 0.00009 -0.00025 0.39602 D35 1.92555 0.00033 -0.00064 -0.00023 -0.00087 1.92468 D36 -1.65743 -0.00039 -0.00057 -0.00008 -0.00065 -1.65808 D37 0.05463 0.00007 -0.00030 0.00005 -0.00025 0.05438 D38 2.67974 0.00008 0.00019 -0.00014 0.00004 2.67978 D39 1.66643 -0.00012 0.00031 -0.00014 0.00017 1.66660 D40 2.13667 -0.00012 -0.00024 0.00006 -0.00018 2.13649 D41 -1.44951 0.00018 -0.00008 -0.00027 -0.00035 -1.44986 D42 -2.46281 -0.00001 0.00004 -0.00026 -0.00022 -2.46304 D43 -1.99258 -0.00002 -0.00051 -0.00006 -0.00058 -1.99315 D44 3.09646 0.00006 0.00007 -0.00010 -0.00003 3.09643 D45 2.08315 -0.00013 0.00019 -0.00009 0.00010 2.08325 D46 2.55339 -0.00014 -0.00036 0.00010 -0.00025 2.55314 D47 -2.73273 0.00008 -0.00002 -0.00008 -0.00010 -2.73282 D48 2.53715 -0.00012 0.00010 -0.00007 0.00003 2.53718 D49 3.00739 -0.00012 -0.00044 0.00012 -0.00032 3.00707 D50 0.94373 -0.00048 0.00038 -0.00011 0.00026 0.94399 D51 -2.42402 0.00002 0.00002 -0.00017 -0.00015 -2.42417 D52 2.42780 -0.00003 -0.00021 0.00005 -0.00016 2.42764 D53 -3.13913 -0.00001 0.00012 0.00008 0.00019 -3.13893 D54 -1.71000 0.00008 0.00027 -0.00019 0.00007 -1.70992 D55 -3.14136 0.00003 0.00003 0.00003 0.00006 -3.14130 D56 -2.42510 0.00005 0.00036 0.00005 0.00041 -2.42469 D57 -3.14023 0.00001 -0.00027 -0.00012 -0.00038 -3.14061 D58 1.71159 -0.00004 -0.00050 0.00010 -0.00040 1.71119 D59 2.42785 -0.00002 -0.00017 0.00013 -0.00004 2.42781 D60 -2.68410 -0.00012 -0.00025 0.00010 -0.00015 -2.68425 D61 -1.66874 -0.00006 -0.00041 0.00016 -0.00026 -1.66900 D62 -2.14449 -0.00004 0.00045 0.00005 0.00050 -2.14399 D63 1.45259 -0.00009 -0.00009 0.00013 0.00004 1.45263 D64 2.46795 -0.00003 -0.00025 0.00018 -0.00007 2.46788 D65 1.99219 -0.00001 0.00062 0.00008 0.00070 1.99289 D66 -3.09636 0.00005 -0.00034 -0.00003 -0.00037 -3.09673 D67 -2.08100 0.00011 -0.00050 0.00002 -0.00048 -2.08148 D68 -2.55676 0.00013 0.00037 -0.00008 0.00028 -2.55647 D69 2.73180 -0.00003 -0.00022 -0.00007 -0.00028 2.73152 D70 -2.53602 0.00003 -0.00038 -0.00001 -0.00039 -2.53641 D71 -3.01178 0.00005 0.00049 -0.00011 0.00037 -3.01141 D72 -2.55701 0.00013 0.00032 0.00003 0.00036 -2.55665 D73 -3.01206 0.00004 0.00040 0.00001 0.00041 -3.01165 D74 -2.14423 -0.00003 0.00029 0.00010 0.00038 -2.14385 D75 1.99281 -0.00002 0.00031 0.00018 0.00049 1.99330 D76 -3.09639 0.00006 -0.00039 0.00002 -0.00037 -3.09677 D77 2.73174 -0.00004 -0.00031 -0.00001 -0.00032 2.73142 D78 -2.68362 -0.00011 -0.00042 0.00008 -0.00034 -2.68397 D79 1.45342 -0.00009 -0.00040 0.00016 -0.00024 1.45318 D80 -2.08101 0.00013 -0.00044 0.00000 -0.00044 -2.08145 D81 -2.53606 0.00004 -0.00036 -0.00003 -0.00039 -2.53645 D82 -1.66824 -0.00004 -0.00047 0.00006 -0.00041 -1.66865 D83 2.46880 -0.00002 -0.00045 0.00014 -0.00031 2.46850 D84 2.01687 0.00009 -0.00062 0.00006 -0.00055 2.01632 D85 0.95525 -0.00029 0.00042 -0.00011 0.00031 0.95556 D86 -0.39469 -0.00018 0.00016 -0.00010 0.00006 -0.39463 D87 -0.05432 -0.00007 0.00007 -0.00010 -0.00004 -0.05435 D88 -1.24647 0.00030 0.00034 -0.00008 0.00026 -1.24621 D89 1.62763 -0.00021 0.00051 -0.00018 0.00034 1.62797 D90 -2.27880 -0.00069 0.00039 0.00002 0.00041 -2.27838 D91 -1.93843 -0.00058 0.00029 0.00003 0.00032 -1.93811 D92 -3.13058 -0.00021 0.00057 0.00005 0.00061 -3.12996 D93 -0.25648 -0.00072 0.00074 -0.00005 0.00069 -0.25579 D94 1.34321 0.00059 0.00027 -0.00018 0.00009 1.34330 D95 1.68357 0.00069 0.00017 -0.00018 -0.00001 1.68357 D96 0.49143 0.00107 0.00045 -0.00016 0.00029 0.49172 D97 -2.91766 0.00056 0.00062 -0.00026 0.00037 -2.91729 D98 0.39702 0.00024 -0.00047 -0.00005 -0.00052 0.39651 D99 2.26539 0.00053 -0.00029 0.00008 -0.00021 2.26517 D100 -1.31612 -0.00020 -0.00062 -0.00007 -0.00069 -1.31681 D101 0.05532 0.00004 -0.00046 -0.00007 -0.00053 0.05479 D102 1.92368 0.00034 -0.00028 0.00006 -0.00022 1.92346 D103 -1.65783 -0.00040 -0.00061 -0.00009 -0.00070 -1.65852 D104 1.24282 -0.00044 -0.00053 -0.00005 -0.00058 1.24225 D105 3.11118 -0.00014 -0.00035 0.00008 -0.00027 3.11091 D106 -0.47032 -0.00088 -0.00068 -0.00007 -0.00074 -0.47107 D107 -1.63092 0.00008 -0.00069 0.00007 -0.00062 -1.63154 D108 0.23744 0.00037 -0.00051 0.00020 -0.00032 0.23712 D109 2.93912 -0.00037 -0.00084 0.00005 -0.00079 2.93833 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001286 0.001800 YES RMS Displacement 0.000262 0.001200 YES Predicted change in Energy=-2.137232D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0742 -DE/DX = 0.0008 ! ! R2 R(1,3) 1.073 -DE/DX = 0.0005 ! ! R3 R(1,4) 1.3852 -DE/DX = 0.0008 ! ! R4 R(1,9) 2.2 -DE/DX = -0.0031 ! ! R5 R(1,10) 2.6014 -DE/DX = -0.0019 ! ! R6 R(1,11) 2.5199 -DE/DX = -0.0016 ! ! R7 R(1,12) 2.7898 -DE/DX = -0.0015 ! ! R8 R(2,9) 2.602 -DE/DX = -0.0019 ! ! R9 R(3,9) 2.5177 -DE/DX = -0.0016 ! ! R10 R(3,12) 2.8522 -DE/DX = -0.0006 ! ! R11 R(4,5) 1.3769 -DE/DX = 0.0005 ! ! R12 R(4,6) 1.076 -DE/DX = 0.0 ! ! R13 R(4,9) 2.7909 -DE/DX = -0.0015 ! ! R14 R(4,11) 2.8555 -DE/DX = -0.0006 ! ! R15 R(4,12) 2.9494 -DE/DX = -0.0007 ! ! R16 R(4,13) 2.7976 -DE/DX = -0.001 ! ! R17 R(4,16) 2.844 -DE/DX = -0.0005 ! ! R18 R(5,7) 1.0741 -DE/DX = 0.0005 ! ! R19 R(5,8) 1.0726 -DE/DX = 0.0003 ! ! R20 R(5,12) 2.7968 -DE/DX = -0.001 ! ! R21 R(5,13) 2.2212 -DE/DX = -0.0018 ! ! R22 R(5,15) 2.6114 -DE/DX = -0.001 ! ! R23 R(5,16) 2.5196 -DE/DX = -0.0009 ! ! R24 R(7,13) 2.6128 -DE/DX = -0.0011 ! ! R25 R(8,12) 2.8421 -DE/DX = -0.0005 ! ! R26 R(8,13) 2.5186 -DE/DX = -0.0009 ! ! R27 R(9,10) 1.0743 -DE/DX = 0.0008 ! ! R28 R(9,11) 1.073 -DE/DX = 0.0005 ! ! R29 R(9,12) 1.3852 -DE/DX = 0.0008 ! ! R30 R(12,13) 1.3768 -DE/DX = 0.0006 ! ! R31 R(12,14) 1.076 -DE/DX = 0.0 ! ! R32 R(13,15) 1.0741 -DE/DX = 0.0004 ! ! R33 R(13,16) 1.0726 -DE/DX = 0.0003 ! ! A1 A(2,1,3) 114.9647 -DE/DX = -0.0001 ! ! A2 A(2,1,4) 119.9026 -DE/DX = -0.0003 ! ! A3 A(2,1,10) 86.9233 -DE/DX = 0.0002 ! ! A4 A(2,1,11) 85.3289 -DE/DX = 0.0001 ! ! A5 A(2,1,12) 128.7285 -DE/DX = 0.0006 ! ! A6 A(3,1,4) 119.6288 -DE/DX = -0.0002 ! ! A7 A(3,1,10) 81.0141 -DE/DX = 0.0003 ! ! A8 A(3,1,11) 119.1288 -DE/DX = 0.0008 ! ! A9 A(4,1,10) 123.7477 -DE/DX = 0.0006 ! ! A10 A(10,1,11) 41.3705 -DE/DX = 0.0005 ! ! A11 A(10,1,12) 46.4842 -DE/DX = 0.0005 ! ! A12 A(11,1,12) 46.9704 -DE/DX = 0.0005 ! ! A13 A(1,4,5) 122.0548 -DE/DX = -0.0002 ! ! A14 A(1,4,6) 118.0205 -DE/DX = 0.0 ! ! A15 A(1,4,13) 97.26 -DE/DX = -0.0002 ! ! A16 A(1,4,16) 108.1842 -DE/DX = -0.0002 ! ! A17 A(5,4,6) 118.1956 -DE/DX = 0.0 ! ! A18 A(5,4,9) 97.7875 -DE/DX = 0.0 ! ! A19 A(5,4,11) 108.5831 -DE/DX = 0.0001 ! ! A20 A(6,4,9) 108.8595 -DE/DX = 0.0001 ! ! A21 A(6,4,11) 86.9995 -DE/DX = -0.0001 ! ! A22 A(6,4,12) 121.842 -DE/DX = 0.0002 ! ! A23 A(6,4,13) 108.9426 -DE/DX = 0.0001 ! ! A24 A(6,4,16) 87.0475 -DE/DX = 0.0 ! ! A25 A(9,4,13) 51.237 -DE/DX = 0.0004 ! ! A26 A(9,4,16) 57.338 -DE/DX = 0.0004 ! ! A27 A(11,4,12) 43.0241 -DE/DX = 0.0003 ! ! A28 A(11,4,13) 57.1514 -DE/DX = 0.0004 ! ! A29 A(11,4,16) 53.1525 -DE/DX = 0.0003 ! ! A30 A(12,4,16) 43.0235 -DE/DX = 0.0002 ! ! A31 A(4,5,7) 120.2243 -DE/DX = -0.0002 ! ! A32 A(4,5,8) 119.9883 -DE/DX = 0.0 ! ! A33 A(4,5,15) 123.3443 -DE/DX = 0.0003 ! ! A34 A(7,5,8) 115.1543 -DE/DX = -0.0001 ! ! A35 A(7,5,12) 127.9504 -DE/DX = 0.0004 ! ! A36 A(7,5,15) 86.371 -DE/DX = 0.0001 ! ! A37 A(7,5,16) 84.8392 -DE/DX = 0.0001 ! ! A38 A(8,5,15) 80.0455 -DE/DX = 0.0002 ! ! A39 A(8,5,16) 118.0555 -DE/DX = 0.0005 ! ! A40 A(12,5,15) 46.2386 -DE/DX = 0.0003 ! ! A41 A(12,5,16) 46.8006 -DE/DX = 0.0003 ! ! A42 A(15,5,16) 41.3161 -DE/DX = 0.0003 ! ! A43 A(2,9,3) 41.3812 -DE/DX = 0.0005 ! ! A44 A(2,9,4) 46.4707 -DE/DX = 0.0005 ! ! A45 A(2,9,10) 86.8949 -DE/DX = 0.0002 ! ! A46 A(2,9,11) 81.1559 -DE/DX = 0.0003 ! ! A47 A(2,9,12) 123.6879 -DE/DX = 0.0007 ! ! A48 A(3,9,4) 46.9792 -DE/DX = 0.0005 ! ! A49 A(3,9,10) 85.2712 -DE/DX = 0.0001 ! ! A50 A(3,9,11) 119.2934 -DE/DX = 0.0008 ! ! A51 A(4,9,10) 128.6772 -DE/DX = 0.0006 ! ! A52 A(10,9,11) 114.9656 -DE/DX = -0.0002 ! ! A53 A(10,9,12) 119.8994 -DE/DX = -0.0003 ! ! A54 A(11,9,12) 119.6107 -DE/DX = -0.0001 ! ! A55 A(1,12,5) 51.2571 -DE/DX = 0.0004 ! ! A56 A(1,12,8) 57.3733 -DE/DX = 0.0004 ! ! A57 A(1,12,13) 97.8269 -DE/DX = 0.0 ! ! A58 A(1,12,14) 108.7351 -DE/DX = 0.0001 ! ! A59 A(3,12,4) 43.052 -DE/DX = 0.0003 ! ! A60 A(3,12,5) 57.204 -DE/DX = 0.0004 ! ! A61 A(3,12,8) 53.2118 -DE/DX = 0.0003 ! ! A62 A(3,12,13) 108.6649 -DE/DX = 0.0001 ! ! A63 A(3,12,14) 86.8539 -DE/DX = -0.0001 ! ! A64 A(4,12,8) 43.0362 -DE/DX = 0.0002 ! ! A65 A(4,12,14) 121.6786 -DE/DX = 0.0002 ! ! A66 A(5,12,9) 97.3062 -DE/DX = -0.0002 ! ! A67 A(5,12,14) 108.8001 -DE/DX = 0.0001 ! ! A68 A(8,12,9) 108.2549 -DE/DX = -0.0002 ! ! A69 A(8,12,14) 86.8922 -DE/DX = 0.0 ! ! A70 A(9,12,13) 122.0562 -DE/DX = -0.0002 ! ! A71 A(9,12,14) 118.0298 -DE/DX = 0.0001 ! ! A72 A(13,12,14) 118.1703 -DE/DX = 0.0 ! ! A73 A(4,13,7) 46.2196 -DE/DX = 0.0003 ! ! A74 A(4,13,8) 46.7962 -DE/DX = 0.0003 ! ! A75 A(4,13,15) 127.8514 -DE/DX = 0.0004 ! ! A76 A(7,13,8) 41.307 -DE/DX = 0.0003 ! ! A77 A(7,13,12) 123.2832 -DE/DX = 0.0003 ! ! A78 A(7,13,15) 86.3002 -DE/DX = 0.0001 ! ! A79 A(7,13,16) 80.1158 -DE/DX = 0.0002 ! ! A80 A(8,13,15) 84.7464 -DE/DX = 0.0001 ! ! A81 A(8,13,16) 118.1258 -DE/DX = 0.0005 ! ! A82 A(12,13,15) 120.2304 -DE/DX = -0.0002 ! ! A83 A(12,13,16) 119.9977 -DE/DX = -0.0001 ! ! A84 A(15,13,16) 115.1699 -DE/DX = -0.0001 ! ! D1 D(2,1,4,5) -179.3523 -DE/DX = -0.0002 ! ! D2 D(2,1,4,6) -14.6117 -DE/DX = -0.0007 ! ! D3 D(2,1,4,13) -130.6195 -DE/DX = -0.0007 ! ! D4 D(2,1,4,16) -111.1225 -DE/DX = -0.0006 ! ! D5 D(3,1,4,5) 28.1255 -DE/DX = 0.0011 ! ! D6 D(3,1,4,6) -167.1339 -DE/DX = 0.0006 ! ! D7 D(3,1,4,13) 76.8583 -DE/DX = 0.0006 ! ! D8 D(3,1,4,16) 96.3553 -DE/DX = 0.0007 ! ! D9 D(10,1,4,5) -71.3073 -DE/DX = 0.0003 ! ! D10 D(10,1,4,6) 93.4334 -DE/DX = -0.0002 ! ! D11 D(10,1,4,13) -22.5744 -DE/DX = -0.0002 ! ! D12 D(10,1,4,16) -3.0775 -DE/DX = 0.0 ! ! D13 D(2,1,12,5) 146.3164 -DE/DX = -0.0001 ! ! D14 D(2,1,12,8) 172.3299 -DE/DX = -0.0001 ! ! D15 D(2,1,12,13) 122.4104 -DE/DX = -0.0001 ! ! D16 D(2,1,12,14) -114.235 -DE/DX = 0.0 ! ! D17 D(10,1,12,5) 177.4092 -DE/DX = 0.0001 ! ! D18 D(10,1,12,8) -156.5773 -DE/DX = 0.0001 ! ! D19 D(10,1,12,13) 153.5033 -DE/DX = 0.0001 ! ! D20 D(10,1,12,14) -83.1422 -DE/DX = 0.0002 ! ! D21 D(11,1,12,5) 119.3688 -DE/DX = -0.0001 ! ! D22 D(11,1,12,8) 145.3823 -DE/DX = -0.0001 ! ! D23 D(11,1,12,13) 95.4629 -DE/DX = -0.0001 ! ! D24 D(11,1,12,14) -141.1826 -DE/DX = 0.0 ! ! D25 D(1,3,9,12) 115.6581 -DE/DX = 0.0002 ! ! D26 D(1,4,5,7) 178.2886 -DE/DX = -0.0001 ! ! D27 D(1,4,5,8) -27.001 -DE/DX = -0.0009 ! ! D28 D(1,4,5,15) 71.0927 -DE/DX = -0.0004 ! ! D29 D(6,4,5,7) 13.5735 -DE/DX = 0.0004 ! ! D30 D(6,4,5,8) 168.2839 -DE/DX = -0.0003 ! ! D31 D(6,4,5,15) -93.6224 -DE/DX = 0.0001 ! ! D32 D(9,4,5,7) 129.9009 -DE/DX = 0.0005 ! ! D33 D(9,4,5,8) -75.3887 -DE/DX = -0.0002 ! ! D34 D(9,4,5,15) 22.705 -DE/DX = 0.0002 ! ! D35 D(11,4,5,7) 110.326 -DE/DX = 0.0003 ! ! D36 D(11,4,5,8) -94.9636 -DE/DX = -0.0004 ! ! D37 D(11,4,5,15) 3.1301 -DE/DX = 0.0001 ! ! D38 D(5,4,9,2) 153.5378 -DE/DX = 0.0001 ! ! D39 D(5,4,9,3) 95.4794 -DE/DX = -0.0001 ! ! D40 D(5,4,9,10) 122.4221 -DE/DX = -0.0001 ! ! D41 D(6,4,9,2) -83.0506 -DE/DX = 0.0002 ! ! D42 D(6,4,9,3) -141.1089 -DE/DX = 0.0 ! ! D43 D(6,4,9,10) -114.1662 -DE/DX = 0.0 ! ! D44 D(13,4,9,2) 177.414 -DE/DX = 0.0001 ! ! D45 D(13,4,9,3) 119.3557 -DE/DX = -0.0001 ! ! D46 D(13,4,9,10) 146.2984 -DE/DX = -0.0001 ! ! D47 D(16,4,9,2) -156.5737 -DE/DX = 0.0001 ! ! D48 D(16,4,9,3) 145.368 -DE/DX = -0.0001 ! ! D49 D(16,4,9,10) 172.3107 -DE/DX = -0.0001 ! ! D50 D(9,4,11,1) 54.0715 -DE/DX = -0.0005 ! ! D51 D(6,4,12,3) -138.8862 -DE/DX = 0.0 ! ! D52 D(6,4,12,8) 139.1025 -DE/DX = 0.0 ! ! D53 D(6,4,12,14) -179.8588 -DE/DX = 0.0 ! ! D54 D(11,4,12,3) -97.9756 -DE/DX = 0.0001 ! ! D55 D(11,4,12,8) -179.9869 -DE/DX = 0.0 ! ! D56 D(11,4,12,14) -138.9482 -DE/DX = 0.0001 ! ! D57 D(16,4,12,3) -179.9217 -DE/DX = 0.0 ! ! D58 D(16,4,12,8) 98.067 -DE/DX = 0.0 ! ! D59 D(16,4,12,14) 139.1057 -DE/DX = 0.0 ! ! D60 D(1,4,13,7) -153.7876 -DE/DX = -0.0001 ! ! D61 D(1,4,13,8) -95.6117 -DE/DX = -0.0001 ! ! D62 D(1,4,13,15) -122.8704 -DE/DX = 0.0 ! ! D63 D(6,4,13,7) 83.2271 -DE/DX = -0.0001 ! ! D64 D(6,4,13,8) 141.4031 -DE/DX = 0.0 ! ! D65 D(6,4,13,15) 114.1443 -DE/DX = 0.0 ! ! D66 D(9,4,13,7) -177.4085 -DE/DX = 0.0 ! ! D67 D(9,4,13,8) -119.2326 -DE/DX = 0.0001 ! ! D68 D(9,4,13,15) -146.4913 -DE/DX = 0.0001 ! ! D69 D(11,4,13,7) 156.5206 -DE/DX = 0.0 ! ! D70 D(11,4,13,8) -145.3035 -DE/DX = 0.0 ! ! D71 D(11,4,13,15) -172.5622 -DE/DX = 0.0 ! ! D72 D(7,5,12,1) -146.5056 -DE/DX = 0.0001 ! ! D73 D(7,5,12,3) -172.5784 -DE/DX = 0.0 ! ! D74 D(7,5,12,9) -122.8556 -DE/DX = 0.0 ! ! D75 D(7,5,12,14) 114.1795 -DE/DX = 0.0 ! ! D76 D(15,5,12,1) -177.4103 -DE/DX = 0.0001 ! ! D77 D(15,5,12,3) 156.517 -DE/DX = 0.0 ! ! D78 D(15,5,12,9) -153.7602 -DE/DX = -0.0001 ! ! D79 D(15,5,12,14) 83.2748 -DE/DX = -0.0001 ! ! D80 D(16,5,12,1) -119.233 -DE/DX = 0.0001 ! ! D81 D(16,5,12,3) -145.3058 -DE/DX = 0.0 ! ! D82 D(16,5,12,9) -95.583 -DE/DX = 0.0 ! ! D83 D(16,5,12,14) 141.4521 -DE/DX = 0.0 ! ! D84 D(13,5,16,4) 115.5582 -DE/DX = 0.0001 ! ! D85 D(5,8,12,13) 54.7319 -DE/DX = -0.0003 ! ! D86 D(2,9,12,5) -22.6138 -DE/DX = -0.0002 ! ! D87 D(2,9,12,8) -3.1122 -DE/DX = -0.0001 ! ! D88 D(2,9,12,13) -71.4174 -DE/DX = 0.0003 ! ! D89 D(2,9,12,14) 93.2566 -DE/DX = -0.0002 ! ! D90 D(10,9,12,5) -130.5654 -DE/DX = -0.0007 ! ! D91 D(10,9,12,8) -111.0638 -DE/DX = -0.0006 ! ! D92 D(10,9,12,13) -179.3689 -DE/DX = -0.0002 ! ! D93 D(10,9,12,14) -14.695 -DE/DX = -0.0007 ! ! D94 D(11,9,12,5) 76.9601 -DE/DX = 0.0006 ! ! D95 D(11,9,12,8) 96.4617 -DE/DX = 0.0007 ! ! D96 D(11,9,12,13) 28.1566 -DE/DX = 0.0011 ! ! D97 D(11,9,12,14) -167.1695 -DE/DX = 0.0006 ! ! D98 D(1,12,13,7) 22.7478 -DE/DX = 0.0002 ! ! D99 D(1,12,13,15) 129.797 -DE/DX = 0.0005 ! ! D100 D(1,12,13,16) -75.4082 -DE/DX = -0.0002 ! ! D101 D(3,12,13,7) 3.1695 -DE/DX = 0.0 ! ! D102 D(3,12,13,15) 110.2188 -DE/DX = 0.0003 ! ! D103 D(3,12,13,16) -94.9865 -DE/DX = -0.0004 ! ! D104 D(9,12,13,7) 71.2084 -DE/DX = -0.0004 ! ! D105 D(9,12,13,15) 178.2576 -DE/DX = -0.0001 ! ! D106 D(9,12,13,16) -26.9476 -DE/DX = -0.0009 ! ! D107 D(14,12,13,7) -93.4449 -DE/DX = 0.0001 ! ! D108 D(14,12,13,15) 13.6043 -DE/DX = 0.0004 ! ! D109 D(14,12,13,16) 168.399 -DE/DX = -0.0004 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.592087 -1.927116 1.515635 2 1 0 1.495167 -1.345721 1.495239 3 1 0 0.627727 -2.797251 2.142470 4 6 0 -0.273129 -1.897065 0.434289 5 6 0 -1.448449 -2.614127 0.418671 6 1 0 -0.144334 -1.116107 -0.294592 7 1 0 -2.111081 -2.547874 -0.424072 8 1 0 -1.536076 -3.512545 0.998021 9 6 0 -0.570863 -0.737842 2.955481 10 1 0 0.084264 -0.800033 3.804590 11 1 0 -0.494943 0.171221 2.390505 12 6 0 -1.756788 -1.453469 2.944503 13 6 0 -2.622759 -1.416411 1.874758 14 1 0 -1.882083 -2.235712 3.672613 15 1 0 -3.521203 -2.004914 1.885662 16 1 0 -2.649190 -0.555323 1.235792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074239 0.000000 3 H 1.072999 1.810607 0.000000 4 C 1.385212 2.134588 2.130671 0.000000 5 C 2.416423 3.381232 2.704723 1.376880 0.000000 6 H 2.115886 2.438070 3.059673 1.075989 2.110338 7 H 3.384512 4.258398 3.761702 2.130353 1.074098 8 H 2.703810 3.759094 2.550187 2.126642 1.072604 9 C 2.199996 2.601981 2.517692 2.790852 3.275059 10 H 2.601445 2.760710 2.654595 3.562322 4.135770 11 H 2.519931 2.657659 3.183354 2.855484 3.543370 12 C 2.789842 3.561908 2.852179 2.949440 2.796789 13 C 3.274908 4.135982 3.541758 2.797632 2.221198 14 H 3.296863 4.115685 2.992627 3.631826 3.304449 15 H 4.130632 5.074537 4.231710 3.559227 2.611419 16 H 3.530723 4.227025 4.072652 2.844002 2.519552 6 7 8 9 10 6 H 0.000000 7 H 2.436148 0.000000 8 H 3.057894 1.812062 0.000000 9 C 3.299695 4.131570 3.530194 0.000000 10 H 4.117700 5.075044 4.226116 1.074264 0.000000 11 H 2.998314 4.234055 4.073464 1.073014 1.810650 12 C 3.633945 3.559571 2.842059 1.385157 2.134526 13 C 3.307394 2.612785 2.518596 2.416339 3.381145 14 H 4.473479 4.114938 2.983868 2.115937 2.438260 15 H 4.116641 2.760094 2.646051 3.384448 4.258334 16 H 2.988454 2.648579 3.168710 2.703717 3.759039 11 12 13 14 15 11 H 0.000000 12 C 2.130443 0.000000 13 C 2.704472 1.376819 0.000000 14 H 3.059622 1.075987 2.110009 0.000000 15 H 3.761473 2.130351 1.074084 2.435812 0.000000 16 H 2.549903 2.126673 1.072590 3.057819 1.812195 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 1.069626 -1.209761 -0.253163 2 1 0 1.361990 -2.129766 0.218116 3 1 0 0.900544 -1.276411 -1.310658 4 6 0 1.442999 0.001488 0.305658 5 6 0 1.081644 1.206633 -0.253670 6 1 0 1.808755 -0.000029 1.317573 7 1 0 1.364063 2.128632 0.219451 8 1 0 0.894151 1.273767 -1.307624 9 6 0 -1.071265 -1.208717 0.253362 10 1 0 -1.363986 -2.128371 -0.218438 11 1 0 -0.904775 -1.275412 1.311280 12 6 0 -1.442313 0.002918 -0.306036 13 6 0 -1.080760 1.207603 0.254002 14 1 0 -1.805182 0.002179 -1.318989 15 1 0 -1.360860 2.129962 -0.219764 16 1 0 -0.894285 1.274468 1.308139 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5603891 3.6419161 2.3210482 ********************************************************************** 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 -- -11.17106 -11.17031 -11.16929 -11.16862 -11.15309 Alpha occ. eigenvalues -- -11.15307 -1.08899 -1.03983 -0.93933 -0.87984 Alpha occ. eigenvalues -- -0.75782 -0.74715 -0.65307 -0.63720 -0.60319 Alpha occ. eigenvalues -- -0.57920 -0.52963 -0.51296 -0.50407 -0.49579 Alpha occ. eigenvalues -- -0.47941 -0.30396 -0.29875 Alpha virt. eigenvalues -- 0.15560 0.17019 0.28187 0.28805 0.31340 Alpha virt. eigenvalues -- 0.31886 0.32721 0.32973 0.37685 0.38193 Alpha virt. eigenvalues -- 0.38749 0.38760 0.41730 0.53980 0.54001 Alpha virt. eigenvalues -- 0.58276 0.58698 0.87454 0.88064 0.88601 Alpha virt. eigenvalues -- 0.93183 0.98261 0.99773 1.06095 1.07126 Alpha virt. eigenvalues -- 1.07196 1.08273 1.11518 1.13342 1.18158 Alpha virt. eigenvalues -- 1.24146 1.30048 1.30393 1.31631 1.33924 Alpha virt. eigenvalues -- 1.34773 1.38100 1.40367 1.41029 1.43298 Alpha virt. eigenvalues -- 1.46188 1.51180 1.60764 1.64618 1.65747 Alpha virt. eigenvalues -- 1.75804 1.85955 1.97025 2.23003 2.26058 Alpha virt. eigenvalues -- 2.65540 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.300716 0.389481 0.396612 0.434331 -0.105575 -0.040614 2 H 0.389481 0.471555 -0.023643 -0.046011 0.003062 -0.002124 3 H 0.396612 -0.023643 0.470285 -0.051643 0.000650 0.002181 4 C 0.434331 -0.046011 -0.051643 5.271428 0.448123 0.405792 5 C -0.105575 0.003062 0.000650 0.448123 5.301102 -0.040951 6 H -0.040614 -0.002124 0.002181 0.405792 -0.040951 0.463805 7 H 0.003030 -0.000058 -0.000016 -0.046410 0.390133 -0.002129 8 H 0.000542 -0.000015 0.001806 -0.051838 0.397686 0.002194 9 C 0.106010 -0.006822 -0.011813 -0.035899 -0.016655 0.000156 10 H -0.006856 -0.000028 -0.000223 0.000504 0.000123 -0.000007 11 H -0.011707 -0.000221 0.000509 -0.003511 0.000316 0.000250 12 C -0.036033 0.000505 -0.003557 -0.037557 -0.034677 0.000023 13 C -0.016659 0.000123 0.000317 -0.034579 0.086690 0.000100 14 H 0.000158 -0.000007 0.000255 0.000025 0.000100 0.000003 15 H 0.000116 0.000000 -0.000005 0.000477 -0.005892 -0.000007 16 H 0.000312 -0.000005 0.000002 -0.003706 -0.011121 0.000259 7 8 9 10 11 12 1 C 0.003030 0.000542 0.106010 -0.006856 -0.011707 -0.036033 2 H -0.000058 -0.000015 -0.006822 -0.000028 -0.000221 0.000505 3 H -0.000016 0.001806 -0.011813 -0.000223 0.000509 -0.003557 4 C -0.046410 -0.051838 -0.035899 0.000504 -0.003511 -0.037557 5 C 0.390133 0.397686 -0.016655 0.000123 0.000316 -0.034677 6 H -0.002129 0.002194 0.000156 -0.000007 0.000250 0.000023 7 H 0.470341 -0.023539 0.000116 0.000000 -0.000005 0.000478 8 H -0.023539 0.468577 0.000311 -0.000005 0.000002 -0.003742 9 C 0.000116 0.000311 5.300752 0.389474 0.396589 0.434313 10 H 0.000000 -0.000005 0.389474 0.471602 -0.023640 -0.046030 11 H -0.000005 0.000002 0.396589 -0.023640 0.470239 -0.051664 12 C 0.000478 -0.003742 0.434313 -0.046030 -0.051664 5.271654 13 C -0.005853 -0.011184 -0.105623 0.003065 0.000636 0.448150 14 H -0.000007 0.000263 -0.040608 -0.002127 0.002183 0.405793 15 H -0.000049 -0.000242 0.003030 -0.000058 -0.000015 -0.046423 16 H -0.000239 0.000502 0.000540 -0.000015 0.001808 -0.051814 13 14 15 16 1 C -0.016659 0.000158 0.000116 0.000312 2 H 0.000123 -0.000007 0.000000 -0.000005 3 H 0.000317 0.000255 -0.000005 0.000002 4 C -0.034579 0.000025 0.000477 -0.003706 5 C 0.086690 0.000100 -0.005892 -0.011121 6 H 0.000100 0.000003 -0.000007 0.000259 7 H -0.005853 -0.000007 -0.000049 -0.000239 8 H -0.011184 0.000263 -0.000242 0.000502 9 C -0.105623 -0.040608 0.003030 0.000540 10 H 0.003065 -0.002127 -0.000058 -0.000015 11 H 0.000636 0.002183 -0.000015 0.001808 12 C 0.448150 0.405793 -0.046423 -0.051814 13 C 5.301125 -0.041013 0.390139 0.397656 14 H -0.041013 0.463902 -0.002127 0.002196 15 H 0.390139 -0.002127 0.470286 -0.023512 16 H 0.397656 0.002196 -0.023512 0.468447 Mulliken atomic charges: 1 1 C -0.413862 2 H 0.214207 3 H 0.218283 4 C -0.249526 5 C -0.413112 6 H 0.211068 7 H 0.214206 8 H 0.218682 9 C -0.413871 10 H 0.214221 11 H 0.218232 12 C -0.249422 13 C -0.413090 14 H 0.211011 15 H 0.214282 16 H 0.218690 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018628 4 C -0.038458 5 C 0.019776 9 C 0.018582 12 C -0.038411 13 C 0.019883 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 596.3137 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0030 Z= -0.0002 Tot= 0.0030 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9327 YY= -35.6263 ZZ= -36.6015 XY= 0.0060 XZ= 1.9132 YZ= -0.0017 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2125 YY= 3.0938 ZZ= 2.1187 XY= 0.0060 XZ= 1.9132 YZ= -0.0017 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0257 YYY= 0.1921 ZZZ= -0.0006 XYY= 0.0008 XXY= -0.1948 XXZ= 0.0234 XZZ= -0.0097 YZZ= 0.0146 YYZ= -0.0030 XYZ= 0.0440 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -444.2904 YYYY= -307.8096 ZZZZ= -87.0906 XXXY= 0.0439 XXXZ= 13.6980 YYYX= 0.0157 YYYZ= -0.0091 ZZZX= 2.6108 ZZZY= -0.0037 XXYY= -116.7289 XXZZ= -79.1007 YYZZ= -68.7592 XXYZ= -0.0086 YYXZ= 4.1485 ZZXY= 0.0038 N-N= 2.274735548675D+02 E-N=-9.932158998710D+02 KE= 2.311104352607D+02 1|1|UNPC-CHWS-273|FOpt|RHF|3-21G|C6H10|CWJ10|05-Mar-2013|0||# opt=modr edundant hf/3-21g geom=connectivity||Title Card Required||0,1|C,0.5920 869255,-1.9271163821,1.5156348194|H,1.4951671072,-1.3457211762,1.49523 94416|H,0.6277274427,-2.7972513489,2.1424696907|C,-0.2731288404,-1.897 0652103,0.4342886414|C,-1.4484491779,-2.6141271883,0.4186705164|H,-0.1 443335632,-1.1161067682,-0.2945923036|H,-2.1110813985,-2.547873892,-0. 424072095|H,-1.5360764975,-3.5125450639,0.9980207143|C,-0.5708629397,- 0.7378420227,2.9554813549|H,0.0842639145,-0.8000329853,3.8045897123|H, -0.4949426391,0.1712213652,2.3905045163|C,-1.7567883632,-1.4534686598, 2.9445026546|C,-2.6227586113,-1.416410802,1.874758492|H,-1.8820830604, -2.2357119103,3.6726133846|H,-3.5212027048,-2.0049136156,1.8856615952| H,-2.6491897238,-0.5553225996,1.2357921849||Version=EM64W-G09RevC.01|S tate=1-A|HF=-231.6147819|RMSD=5.309e-009|RMSF=3.522e-003|Dipole=-0.000 9913,-0.000395,-0.0004838|Quadrupole=0.477655,0.1146769,-0.5923319,1.8 669568,2.2527514,-2.1359247|PG=C01 [X(C6H10)]||@ A FOOL CAN ASK MORE QUESTIONS THAN A WISE MAN CAN ANSWER. Job cpu time: 0 days 0 hours 0 minutes 27.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 05 13:00:46 2013.