Entering Link 1 = C:\G09W\l1.exe PID= 3556. 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 04-Feb-2013 ****************************************** %chk=\\ic.ac.uk\homes\mc1210\Desktop\module 3\part_2\chairts_1\freeze_optimisati on.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 1.407 -0.18258 0.04159 H 2.32074 0.37811 0.06285 H 1.48368 -1.25313 0.00432 C -1.04797 -0.21798 0.03593 H -1.09356 -1.2903 -0.00162 H -1.9776 0.31611 0.05294 H 0.15452 1.52284 0.09951 C 0.17011 0.44808 0.0617 C -1.12345 -0.45655 -2.13998 H -2.04523 -1.00435 -2.14009 H -1.1846 0.61565 -2.13974 C 1.33178 -0.45655 -2.13998 H 1.39292 0.61565 -2.13974 H 2.25357 -1.00433 -2.14009 H 0.10416 -2.18093 -2.13979 C 0.10417 -1.10539 -2.13983 The following ModRedundant input section has been read: B 4 9 F B 1 12 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) 1.0739 estimate D2E/DX2 ! ! R3 R(1,8) 1.3885 estimate D2E/DX2 ! ! R4 R(1,12) 2.2 Frozen ! ! R5 R(1,13) 2.3228 estimate D2E/DX2 ! ! R6 R(1,14) 2.4803 estimate D2E/DX2 ! ! R7 R(1,16) 2.7033 estimate D2E/DX2 ! ! R8 R(2,12) 2.5548 estimate D2E/DX2 ! ! R9 R(3,12) 2.2925 estimate D2E/DX2 ! ! R10 R(3,16) 2.5539 estimate D2E/DX2 ! ! R11 R(4,5) 1.0739 estimate D2E/DX2 ! ! R12 R(4,6) 1.0723 estimate D2E/DX2 ! ! R13 R(4,8) 1.3885 estimate D2E/DX2 ! ! R14 R(4,9) 2.1903 Frozen ! ! R15 R(4,10) 2.5195 estimate D2E/DX2 ! ! R16 R(4,11) 2.3339 estimate D2E/DX2 ! ! R17 R(4,16) 2.617 estimate D2E/DX2 ! ! R18 R(5,9) 2.2953 estimate D2E/DX2 ! ! R19 R(5,16) 2.4578 estimate D2E/DX2 ! ! R20 R(6,9) 2.477 estimate D2E/DX2 ! ! R21 R(7,8) 1.0755 estimate D2E/DX2 ! ! R22 R(8,9) 2.7091 estimate D2E/DX2 ! ! R23 R(8,11) 2.5903 estimate D2E/DX2 ! ! R24 R(8,12) 2.6486 estimate D2E/DX2 ! ! R25 R(8,13) 2.5238 estimate D2E/DX2 ! ! R26 R(8,16) 2.6952 estimate D2E/DX2 ! ! R27 R(9,10) 1.0723 estimate D2E/DX2 ! ! R28 R(9,11) 1.0739 estimate D2E/DX2 ! ! R29 R(9,16) 1.3885 estimate D2E/DX2 ! ! R30 R(12,13) 1.0739 estimate D2E/DX2 ! ! R31 R(12,14) 1.0723 estimate D2E/DX2 ! ! R32 R(12,16) 1.3885 estimate D2E/DX2 ! ! R33 R(15,16) 1.0755 estimate D2E/DX2 ! ! A1 A(2,1,3) 117.458 estimate D2E/DX2 ! ! A2 A(2,1,8) 121.4201 estimate D2E/DX2 ! ! A3 A(2,1,13) 81.0303 estimate D2E/DX2 ! ! A4 A(2,1,14) 84.2505 estimate D2E/DX2 ! ! A5 A(2,1,16) 127.2431 estimate D2E/DX2 ! ! A6 A(3,1,8) 121.1219 estimate D2E/DX2 ! ! A7 A(3,1,13) 108.0834 estimate D2E/DX2 ! ! A8 A(3,1,14) 67.3459 estimate D2E/DX2 ! ! A9 A(8,1,14) 117.8568 estimate D2E/DX2 ! ! A10 A(13,1,14) 44.7561 estimate D2E/DX2 ! ! A11 A(13,1,16) 49.9529 estimate D2E/DX2 ! ! A12 A(14,1,16) 48.8204 estimate D2E/DX2 ! ! A13 A(5,4,6) 117.4572 estimate D2E/DX2 ! ! A14 A(5,4,8) 121.1217 estimate D2E/DX2 ! ! A15 A(5,4,10) 68.9832 estimate D2E/DX2 ! ! A16 A(5,4,11) 108.7571 estimate D2E/DX2 ! ! A17 A(6,4,8) 121.4211 estimate D2E/DX2 ! ! A18 A(6,4,10) 79.9792 estimate D2E/DX2 ! ! A19 A(6,4,11) 77.6503 estimate D2E/DX2 ! ! A20 A(6,4,16) 124.3166 estimate D2E/DX2 ! ! A21 A(8,4,10) 120.8616 estimate D2E/DX2 ! ! A22 A(10,4,11) 44.209 estimate D2E/DX2 ! ! A23 A(10,4,16) 49.4872 estimate D2E/DX2 ! ! A24 A(11,4,16) 51.0877 estimate D2E/DX2 ! ! A25 A(1,8,4) 124.2841 estimate D2E/DX2 ! ! A26 A(1,8,7) 117.8576 estimate D2E/DX2 ! ! A27 A(1,8,9) 105.1833 estimate D2E/DX2 ! ! A28 A(1,8,11) 118.8783 estimate D2E/DX2 ! ! A29 A(4,8,7) 117.8583 estimate D2E/DX2 ! ! A30 A(4,8,12) 101.8582 estimate D2E/DX2 ! ! A31 A(4,8,13) 116.1482 estimate D2E/DX2 ! ! A32 A(7,8,9) 110.8145 estimate D2E/DX2 ! ! A33 A(7,8,11) 87.5735 estimate D2E/DX2 ! ! A34 A(7,8,12) 112.1407 estimate D2E/DX2 ! ! A35 A(7,8,13) 88.3578 estimate D2E/DX2 ! ! A36 A(7,8,16) 127.18 estimate D2E/DX2 ! ! A37 A(9,8,12) 54.5358 estimate D2E/DX2 ! ! A38 A(9,8,13) 62.9108 estimate D2E/DX2 ! ! A39 A(11,8,12) 62.9358 estimate D2E/DX2 ! ! A40 A(11,8,13) 60.5134 estimate D2E/DX2 ! ! A41 A(11,8,16) 47.9555 estimate D2E/DX2 ! ! A42 A(13,8,16) 48.5198 estimate D2E/DX2 ! ! A43 A(5,9,6) 45.0108 estimate D2E/DX2 ! ! A44 A(5,9,8) 50.0553 estimate D2E/DX2 ! ! A45 A(5,9,10) 79.9632 estimate D2E/DX2 ! ! A46 A(5,9,11) 111.2952 estimate D2E/DX2 ! ! A47 A(6,9,8) 48.7753 estimate D2E/DX2 ! ! A48 A(6,9,10) 82.1263 estimate D2E/DX2 ! ! A49 A(6,9,11) 70.6545 estimate D2E/DX2 ! ! A50 A(6,9,16) 116.7781 estimate D2E/DX2 ! ! A51 A(8,9,10) 125.5318 estimate D2E/DX2 ! ! A52 A(10,9,11) 117.458 estimate D2E/DX2 ! ! A53 A(10,9,16) 121.4201 estimate D2E/DX2 ! ! A54 A(11,9,16) 121.1219 estimate D2E/DX2 ! ! A55 A(2,12,3) 44.0604 estimate D2E/DX2 ! ! A56 A(2,12,8) 48.8121 estimate D2E/DX2 ! ! A57 A(2,12,13) 69.6102 estimate D2E/DX2 ! ! A58 A(2,12,14) 80.4569 estimate D2E/DX2 ! ! A59 A(2,12,16) 119.6568 estimate D2E/DX2 ! ! A60 A(3,12,8) 50.9666 estimate D2E/DX2 ! ! A61 A(3,12,13) 110.0549 estimate D2E/DX2 ! ! A62 A(3,12,14) 76.4453 estimate D2E/DX2 ! ! A63 A(8,12,14) 123.4774 estimate D2E/DX2 ! ! A64 A(13,12,14) 117.4572 estimate D2E/DX2 ! ! A65 A(13,12,16) 121.1217 estimate D2E/DX2 ! ! A66 A(14,12,16) 121.4211 estimate D2E/DX2 ! ! A67 A(1,16,4) 54.9368 estimate D2E/DX2 ! ! A68 A(1,16,5) 63.8008 estimate D2E/DX2 ! ! A69 A(1,16,9) 105.4659 estimate D2E/DX2 ! ! A70 A(1,16,15) 109.9585 estimate D2E/DX2 ! ! A71 A(3,16,4) 63.8586 estimate D2E/DX2 ! ! A72 A(3,16,5) 61.8666 estimate D2E/DX2 ! ! A73 A(3,16,8) 48.2678 estimate D2E/DX2 ! ! A74 A(3,16,9) 120.3104 estimate D2E/DX2 ! ! A75 A(3,16,15) 86.6818 estimate D2E/DX2 ! ! A76 A(4,16,12) 103.3478 estimate D2E/DX2 ! ! A77 A(4,16,15) 109.8192 estimate D2E/DX2 ! ! A78 A(5,16,8) 49.0555 estimate D2E/DX2 ! ! A79 A(5,16,12) 117.781 estimate D2E/DX2 ! ! A80 A(5,16,15) 85.6831 estimate D2E/DX2 ! ! A81 A(8,16,15) 125.1936 estimate D2E/DX2 ! ! A82 A(9,16,12) 124.2841 estimate D2E/DX2 ! ! A83 A(9,16,15) 117.8576 estimate D2E/DX2 ! ! A84 A(12,16,15) 117.8583 estimate D2E/DX2 ! ! D1 D(2,1,8,4) 179.9855 estimate D2E/DX2 ! ! D2 D(2,1,8,7) -0.0024 estimate D2E/DX2 ! ! D3 D(2,1,8,9) 124.0459 estimate D2E/DX2 ! ! D4 D(2,1,8,11) 103.6961 estimate D2E/DX2 ! ! D5 D(3,1,8,4) -0.0305 estimate D2E/DX2 ! ! D6 D(3,1,8,7) 179.9817 estimate D2E/DX2 ! ! D7 D(3,1,8,9) -55.97 estimate D2E/DX2 ! ! D8 D(3,1,8,11) -76.3198 estimate D2E/DX2 ! ! D9 D(14,1,8,4) 79.0281 estimate D2E/DX2 ! ! D10 D(14,1,8,7) -100.9597 estimate D2E/DX2 ! ! D11 D(14,1,8,9) 23.0886 estimate D2E/DX2 ! ! D12 D(14,1,8,11) 2.7388 estimate D2E/DX2 ! ! D13 D(2,1,16,4) -144.2828 estimate D2E/DX2 ! ! D14 D(2,1,16,5) -170.5331 estimate D2E/DX2 ! ! D15 D(2,1,16,9) -116.9458 estimate D2E/DX2 ! ! D16 D(2,1,16,15) 115.0084 estimate D2E/DX2 ! ! D17 D(13,1,16,4) -117.7673 estimate D2E/DX2 ! ! D18 D(13,1,16,5) -144.0176 estimate D2E/DX2 ! ! D19 D(13,1,16,9) -90.4303 estimate D2E/DX2 ! ! D20 D(13,1,16,15) 141.524 estimate D2E/DX2 ! ! D21 D(14,1,16,4) -177.9522 estimate D2E/DX2 ! ! D22 D(14,1,16,5) 155.7974 estimate D2E/DX2 ! ! D23 D(14,1,16,9) -150.6153 estimate D2E/DX2 ! ! D24 D(14,1,16,15) 81.339 estimate D2E/DX2 ! ! D25 D(1,3,12,16) -113.0804 estimate D2E/DX2 ! ! D26 D(5,4,8,1) 0.0304 estimate D2E/DX2 ! ! D27 D(5,4,8,7) -179.9818 estimate D2E/DX2 ! ! D28 D(5,4,8,12) 56.8868 estimate D2E/DX2 ! ! D29 D(5,4,8,13) 77.1111 estimate D2E/DX2 ! ! D30 D(6,4,8,1) -179.9855 estimate D2E/DX2 ! ! D31 D(6,4,8,7) 0.0024 estimate D2E/DX2 ! ! D32 D(6,4,8,12) -123.129 estimate D2E/DX2 ! ! D33 D(6,4,8,13) -102.9048 estimate D2E/DX2 ! ! D34 D(10,4,8,1) -82.6589 estimate D2E/DX2 ! ! D35 D(10,4,8,7) 97.3289 estimate D2E/DX2 ! ! D36 D(10,4,8,12) -25.8024 estimate D2E/DX2 ! ! D37 D(10,4,8,13) -5.5782 estimate D2E/DX2 ! ! D38 D(6,4,16,1) 145.7601 estimate D2E/DX2 ! ! D39 D(6,4,16,3) 170.9386 estimate D2E/DX2 ! ! D40 D(6,4,16,12) 120.1474 estimate D2E/DX2 ! ! D41 D(6,4,16,15) -113.2679 estimate D2E/DX2 ! ! D42 D(10,4,16,1) 176.4039 estimate D2E/DX2 ! ! D43 D(10,4,16,3) -158.4175 estimate D2E/DX2 ! ! D44 D(10,4,16,12) 150.7912 estimate D2E/DX2 ! ! D45 D(10,4,16,15) -82.624 estimate D2E/DX2 ! ! D46 D(11,4,16,1) 117.8658 estimate D2E/DX2 ! ! D47 D(11,4,16,3) 143.0444 estimate D2E/DX2 ! ! D48 D(11,4,16,12) 92.2531 estimate D2E/DX2 ! ! D49 D(11,4,16,15) -141.1621 estimate D2E/DX2 ! ! D50 D(4,5,9,16) 113.4353 estimate D2E/DX2 ! ! D51 D(1,8,9,5) 90.3927 estimate D2E/DX2 ! ! D52 D(1,8,9,6) 150.9033 estimate D2E/DX2 ! ! D53 D(1,8,9,10) 119.0637 estimate D2E/DX2 ! ! D54 D(7,8,9,5) -141.2071 estimate D2E/DX2 ! ! D55 D(7,8,9,6) -80.6965 estimate D2E/DX2 ! ! D56 D(7,8,9,10) -112.5361 estimate D2E/DX2 ! ! D57 D(12,8,9,5) 115.8351 estimate D2E/DX2 ! ! D58 D(12,8,9,6) 176.3457 estimate D2E/DX2 ! ! D59 D(12,8,9,10) 144.506 estimate D2E/DX2 ! ! D60 D(13,8,9,5) 142.0241 estimate D2E/DX2 ! ! D61 D(13,8,9,6) -157.4654 estimate D2E/DX2 ! ! D62 D(13,8,9,10) 170.695 estimate D2E/DX2 ! ! D63 D(9,8,11,4) 58.1588 estimate D2E/DX2 ! ! D64 D(4,8,12,2) -151.56 estimate D2E/DX2 ! ! D65 D(4,8,12,3) -92.8815 estimate D2E/DX2 ! ! D66 D(4,8,12,14) -118.9983 estimate D2E/DX2 ! ! D67 D(7,8,12,2) 81.504 estimate D2E/DX2 ! ! D68 D(7,8,12,3) 140.1825 estimate D2E/DX2 ! ! D69 D(7,8,12,14) 114.0658 estimate D2E/DX2 ! ! D70 D(9,8,12,2) -178.0581 estimate D2E/DX2 ! ! D71 D(9,8,12,3) -119.3795 estimate D2E/DX2 ! ! D72 D(9,8,12,14) -145.4963 estimate D2E/DX2 ! ! D73 D(11,8,12,2) 156.48 estimate D2E/DX2 ! ! D74 D(11,8,12,3) -144.8414 estimate D2E/DX2 ! ! D75 D(11,8,12,14) -170.9582 estimate D2E/DX2 ! ! D76 D(12,8,13,1) -60.8427 estimate D2E/DX2 ! ! D77 D(7,8,16,3) 137.5016 estimate D2E/DX2 ! ! D78 D(7,8,16,5) -136.0895 estimate D2E/DX2 ! ! D79 D(7,8,16,15) -178.8824 estimate D2E/DX2 ! ! D80 D(11,8,16,3) 178.4261 estimate D2E/DX2 ! ! D81 D(11,8,16,5) -95.165 estimate D2E/DX2 ! ! D82 D(11,8,16,15) -137.9579 estimate D2E/DX2 ! ! D83 D(13,8,16,3) 93.4407 estimate D2E/DX2 ! ! D84 D(13,8,16,5) 179.8496 estimate D2E/DX2 ! ! D85 D(13,8,16,15) 137.0567 estimate D2E/DX2 ! ! D86 D(6,9,16,1) -25.7703 estimate D2E/DX2 ! ! D87 D(6,9,16,3) -6.1029 estimate D2E/DX2 ! ! D88 D(6,9,16,12) -82.6331 estimate D2E/DX2 ! ! D89 D(6,9,16,15) 97.3791 estimate D2E/DX2 ! ! D90 D(10,9,16,1) -123.1517 estimate D2E/DX2 ! ! D91 D(10,9,16,3) -103.4844 estimate D2E/DX2 ! ! D92 D(10,9,16,12) 179.9855 estimate D2E/DX2 ! ! D93 D(10,9,16,15) -0.0024 estimate D2E/DX2 ! ! D94 D(11,9,16,1) 56.8323 estimate D2E/DX2 ! ! D95 D(11,9,16,3) 76.4997 estimate D2E/DX2 ! ! D96 D(11,9,16,12) -0.0305 estimate D2E/DX2 ! ! D97 D(11,9,16,15) 179.9817 estimate D2E/DX2 ! ! D98 D(2,12,16,4) 24.1654 estimate D2E/DX2 ! ! D99 D(2,12,16,5) 3.3618 estimate D2E/DX2 ! ! D100 D(2,12,16,9) 82.8752 estimate D2E/DX2 ! ! D101 D(2,12,16,15) -97.1369 estimate D2E/DX2 ! ! D102 D(13,12,16,4) -58.6795 estimate D2E/DX2 ! ! D103 D(13,12,16,5) -79.4831 estimate D2E/DX2 ! ! D104 D(13,12,16,9) 0.0304 estimate D2E/DX2 ! ! D105 D(13,12,16,15) -179.9818 estimate D2E/DX2 ! ! D106 D(14,12,16,4) 121.3046 estimate D2E/DX2 ! ! D107 D(14,12,16,5) 100.501 estimate D2E/DX2 ! ! D108 D(14,12,16,9) -179.9855 estimate D2E/DX2 ! ! D109 D(14,12,16,15) 0.0024 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.406998 -0.182578 0.041594 2 1 0 2.320742 0.378115 0.062850 3 1 0 1.483676 -1.253131 0.004325 4 6 0 -1.047968 -0.217982 0.035935 5 1 0 -1.093564 -1.290300 -0.001619 6 1 0 -1.977599 0.316109 0.052941 7 1 0 0.154525 1.522840 0.099515 8 6 0 0.170107 0.448082 0.061699 9 6 0 -1.123450 -0.456553 -2.139983 10 1 0 -2.045231 -1.004346 -2.140090 11 1 0 -1.184596 0.615646 -2.139739 12 6 0 1.331777 -0.456555 -2.139983 13 1 0 1.392919 0.615647 -2.139741 14 1 0 2.253568 -1.004329 -2.140090 15 1 0 0.104163 -2.180926 -2.139791 16 6 0 0.104169 -1.105389 -2.139835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072267 0.000000 3 H 1.073942 1.834412 0.000000 4 C 2.455227 3.421149 2.735279 0.000000 5 H 2.735274 3.800691 2.577515 1.073944 0.000000 6 H 3.421156 4.298799 3.800697 1.072266 1.834405 7 H 2.116718 2.450354 3.079240 2.116717 3.079238 8 C 1.388537 2.151773 2.150088 1.388528 2.150080 9 C 3.352239 4.172721 3.468385 2.190259 2.295350 10 H 4.165685 5.081915 4.136858 2.519521 2.358071 11 H 3.480192 4.146711 3.899874 2.333915 2.865742 12 C 2.200000 2.554838 2.292523 3.233376 3.339164 13 H 2.322839 2.401808 2.845625 3.374378 3.792993 14 H 2.480262 2.601654 2.291975 4.031571 3.982227 15 H 3.232524 4.039002 2.713133 3.148704 2.607594 16 C 2.703253 3.459162 2.553877 2.617037 2.457789 6 7 8 9 10 6 H 0.000000 7 H 2.450371 0.000000 8 C 2.151774 1.075536 0.000000 9 C 2.476992 3.250626 2.709069 0.000000 10 H 2.560773 4.030065 3.444582 1.072267 0.000000 11 H 2.350834 2.762336 2.590295 1.073942 1.834412 12 C 4.044489 3.212363 2.648632 2.455227 3.421149 13 H 4.032116 2.714937 2.523823 2.735274 3.800691 14 H 4.945271 3.975977 3.361277 3.421156 4.298799 15 H 3.921350 4.328384 3.429663 2.116718 2.450354 16 C 3.341059 3.453232 2.695250 1.388537 2.151773 11 12 13 14 15 11 H 0.000000 12 C 2.735279 0.000000 13 H 2.577515 1.073944 0.000000 14 H 3.800697 1.072266 1.834405 0.000000 15 H 3.079240 2.116717 3.079238 2.450371 0.000000 16 C 2.150088 1.388528 2.150080 2.151774 1.075536 16 16 C 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 1.642700 0.196215 -0.271604 2 1 0 2.434370 0.708393 0.238974 3 1 0 1.378182 0.545726 -1.252024 4 6 0 -0.048648 -1.583353 -0.296549 5 1 0 -0.397409 -1.322474 -1.278212 6 1 0 -0.526977 -2.407404 0.195280 7 1 0 1.290573 -1.184763 1.293453 8 6 0 0.982782 -0.878443 0.309475 9 6 0 -1.638847 -0.195999 0.289753 10 1 0 -2.418172 -0.730731 -0.216676 11 1 0 -1.388340 -0.511067 1.285408 12 6 0 0.039201 1.596279 0.283922 13 1 0 0.373287 1.370481 1.279290 14 1 0 0.519888 2.407321 -0.226868 15 1 0 -1.269518 1.134691 -1.314415 16 6 0 -0.976502 0.863605 -0.315699 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4705022 3.9868334 2.4405315 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 230.6605197211 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) = -231.576660289 A.U. after 14 cycles Convg = 0.1531D-08 -V/T = 2.0018 ********************************************************************** 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 -- -11.17386 -11.17232 -11.16881 -11.16805 -11.15651 Alpha occ. eigenvalues -- -11.15563 -1.09785 -1.02907 -0.95378 -0.87207 Alpha occ. eigenvalues -- -0.76532 -0.75213 -0.65662 -0.63980 -0.61576 Alpha occ. eigenvalues -- -0.58188 -0.54065 -0.51977 -0.50643 -0.49943 Alpha occ. eigenvalues -- -0.47397 -0.30072 -0.27788 Alpha virt. eigenvalues -- 0.13543 0.18323 0.27025 0.28005 0.28650 Alpha virt. eigenvalues -- 0.29417 0.32957 0.35132 0.36949 0.37211 Alpha virt. eigenvalues -- 0.38609 0.39322 0.41985 0.52944 0.55636 Alpha virt. eigenvalues -- 0.57861 0.60180 0.88356 0.89801 0.92271 Alpha virt. eigenvalues -- 0.93452 0.97544 1.00792 1.02671 1.05709 Alpha virt. eigenvalues -- 1.06126 1.08282 1.12387 1.16828 1.18369 Alpha virt. eigenvalues -- 1.22469 1.29051 1.31461 1.31670 1.34471 Alpha virt. eigenvalues -- 1.36269 1.37118 1.41691 1.42399 1.42966 Alpha virt. eigenvalues -- 1.48864 1.55552 1.62548 1.64162 1.72076 Alpha virt. eigenvalues -- 1.76229 1.83630 2.10838 2.18258 2.27234 Alpha virt. eigenvalues -- 2.72170 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.351256 0.391658 0.400945 -0.093085 0.001742 0.002346 2 H 0.391658 0.455872 -0.020657 0.002335 0.000006 -0.000044 3 H 0.400945 -0.020657 0.453755 0.001791 0.001325 0.000003 4 C -0.093085 0.002335 0.001791 5.369014 0.402386 0.392190 5 H 0.001742 0.000006 0.001325 0.402386 0.457022 -0.020461 6 H 0.002346 -0.000044 0.000003 0.392190 -0.020461 0.456027 7 H -0.038756 -0.001283 0.001815 -0.038501 0.001827 -0.001292 8 C 0.450956 -0.046632 -0.049907 0.449580 -0.050197 -0.046497 9 C -0.011901 0.000046 0.000372 0.048047 -0.019082 -0.005818 10 H 0.000053 0.000000 -0.000001 -0.005407 -0.000729 -0.000433 11 H 0.000379 0.000000 0.000020 -0.015660 0.001316 -0.000945 12 C 0.043704 -0.004172 -0.017480 -0.017202 0.000578 0.000124 13 H -0.016294 -0.000692 0.001267 0.000557 0.000027 -0.000003 14 H -0.006203 -0.000357 -0.001139 0.000128 -0.000004 0.000000 15 H 0.000311 -0.000007 0.000571 0.000257 0.000616 -0.000010 16 C -0.044232 0.000968 -0.006202 -0.056810 -0.008460 0.001032 7 8 9 10 11 12 1 C -0.038756 0.450956 -0.011901 0.000053 0.000379 0.043704 2 H -0.001283 -0.046632 0.000046 0.000000 0.000000 -0.004172 3 H 0.001815 -0.049907 0.000372 -0.000001 0.000020 -0.017480 4 C -0.038501 0.449580 0.048047 -0.005407 -0.015660 -0.017202 5 H 0.001827 -0.050197 -0.019082 -0.000729 0.001316 0.000578 6 H -0.001292 -0.046497 -0.005818 -0.000433 -0.000945 0.000124 7 H 0.453968 0.404724 0.000264 -0.000008 0.000529 0.000360 8 C 0.404724 5.317807 -0.043627 0.000977 -0.005016 -0.052030 9 C 0.000264 -0.043627 5.354770 0.391586 0.399311 -0.093147 10 H -0.000008 0.000977 0.391586 0.455485 -0.020392 0.002341 11 H 0.000529 -0.005016 0.399311 -0.020392 0.451083 0.001698 12 C 0.000360 -0.052030 -0.093147 0.002341 0.001698 5.363813 13 H 0.000484 -0.006657 0.001672 0.000005 0.001336 0.401379 14 H -0.000011 0.000982 0.002354 -0.000045 0.000003 0.392736 15 H 0.000003 0.000506 -0.039204 -0.001249 0.001819 -0.038333 16 C 0.000428 -0.069776 0.447006 -0.046898 -0.049563 0.454575 13 14 15 16 1 C -0.016294 -0.006203 0.000311 -0.044232 2 H -0.000692 -0.000357 -0.000007 0.000968 3 H 0.001267 -0.001139 0.000571 -0.006202 4 C 0.000557 0.000128 0.000257 -0.056810 5 H 0.000027 -0.000004 0.000616 -0.008460 6 H -0.000003 0.000000 -0.000010 0.001032 7 H 0.000484 -0.000011 0.000003 0.000428 8 C -0.006657 0.000982 0.000506 -0.069776 9 C 0.001672 0.002354 -0.039204 0.447006 10 H 0.000005 -0.000045 -0.001249 -0.046898 11 H 0.001336 0.000003 0.001819 -0.049563 12 C 0.401379 0.392736 -0.038333 0.454575 13 H 0.454290 -0.020431 0.001828 -0.050246 14 H -0.020431 0.457550 -0.001291 -0.046992 15 H 0.001828 -0.001291 0.454112 0.404423 16 C -0.050246 -0.046992 0.404423 5.327905 Mulliken atomic charges: 1 1 C -0.432879 2 H 0.222959 3 H 0.233523 4 C -0.439621 5 H 0.232087 6 H 0.223780 7 H 0.215449 8 C -0.255192 9 C -0.432651 10 H 0.224714 11 H 0.234083 12 C -0.438941 13 H 0.231479 14 H 0.222719 15 H 0.215648 16 C -0.257156 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.023603 4 C 0.016246 8 C -0.039743 9 C 0.026145 12 C 0.015256 16 C -0.041508 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 574.2362 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0331 Y= -0.0169 Z= 0.0163 Tot= 0.0406 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.6321 YY= -40.4500 ZZ= -37.1627 XY= 5.5808 XZ= 2.5449 YZ= -2.5149 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2172 YY= -1.0350 ZZ= 2.2522 XY= 5.5808 XZ= 2.5449 YZ= -2.5149 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0812 YYY= -0.2364 ZZZ= 0.1331 XYY= 0.1111 XXY= -0.1744 XXZ= 0.2031 XZZ= -0.1531 YZZ= 0.1510 YYZ= 0.1168 XYZ= -0.1270 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -366.1446 YYYY= -342.7247 ZZZZ= -90.2767 XXXY= 24.2823 XXXZ= 14.5254 YYYX= 22.7730 YYYZ= -13.7299 ZZZX= 5.2493 ZZZY= -5.2690 XXYY= -120.6011 XXZZ= -75.2243 YYZZ= -71.8068 XXYZ= -3.0765 YYXZ= 3.4700 ZZXY= 2.6531 N-N= 2.306605197211D+02 E-N=-9.994865958141D+02 KE= 2.311688810621D+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 -0.021682389 0.000041864 -0.034283984 2 1 -0.000165686 -0.000403087 0.005881097 3 1 0.001137191 0.003463892 0.022575143 4 6 0.014017619 0.001855758 -0.033833129 5 1 -0.001540362 0.003748529 0.023245342 6 1 0.000160100 -0.000535653 0.009544503 7 1 0.000065775 0.000504621 -0.001185513 8 6 0.000118116 -0.005023421 0.056326151 9 6 0.020353545 0.000541913 0.036838478 10 1 0.000186050 0.000248502 -0.007180157 11 1 -0.000951519 -0.003576213 -0.020361729 12 6 -0.016628402 -0.001052467 0.031778828 13 1 0.001097833 -0.004051730 -0.021123327 14 1 -0.000281149 0.000311907 -0.009276045 15 1 -0.000132426 -0.000547499 0.001175798 16 6 0.004245704 0.004473084 -0.060121457 ------------------------------------------------------------------- Cartesian Forces: Max 0.060121457 RMS 0.017759398 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011766698 RMS 0.002983333 Search for a local minimum. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01963 0.01990 0.02448 0.02749 0.03401 Eigenvalues --- 0.03778 0.03782 0.04169 0.04179 0.04193 Eigenvalues --- 0.04634 0.04707 0.04927 0.05105 0.05319 Eigenvalues --- 0.05683 0.05949 0.06044 0.06230 0.06427 Eigenvalues --- 0.06713 0.08375 0.08687 0.09357 0.09943 Eigenvalues --- 0.10166 0.25774 0.26223 0.26810 0.27276 Eigenvalues --- 0.27807 0.28931 0.29832 0.29863 0.31567 Eigenvalues --- 0.32104 0.32183 0.32445 0.36539 0.36539 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-1.86457932D-02 EMin= 1.96254784D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.761 Iteration 1 RMS(Cart)= 0.01265436 RMS(Int)= 0.00035759 Iteration 2 RMS(Cart)= 0.00019090 RMS(Int)= 0.00028205 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00028205 Iteration 1 RMS(Cart)= 0.00001100 RMS(Int)= 0.00004509 Iteration 2 RMS(Cart)= 0.00000881 RMS(Int)= 0.00004855 Iteration 3 RMS(Cart)= 0.00000706 RMS(Int)= 0.00005554 Iteration 4 RMS(Cart)= 0.00000565 RMS(Int)= 0.00006298 Iteration 5 RMS(Cart)= 0.00000453 RMS(Int)= 0.00006976 Iteration 6 RMS(Cart)= 0.00000363 RMS(Int)= 0.00007556 Iteration 7 RMS(Cart)= 0.00000290 RMS(Int)= 0.00008040 Iteration 8 RMS(Cart)= 0.00000233 RMS(Int)= 0.00008438 Iteration 9 RMS(Cart)= 0.00000186 RMS(Int)= 0.00008762 Iteration 10 RMS(Cart)= 0.00000149 RMS(Int)= 0.00009025 Iteration 11 RMS(Cart)= 0.00000120 RMS(Int)= 0.00009237 Iteration 12 RMS(Cart)= 0.00000096 RMS(Int)= 0.00009408 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02629 -0.00051 0.00000 0.00043 0.00053 2.02682 R2 2.02946 -0.00384 0.00000 -0.00660 -0.00615 2.02331 R3 2.62396 -0.01142 0.00000 -0.02193 -0.02173 2.60222 R4 4.15740 -0.00047 0.00000 0.00000 0.00004 4.15744 R5 4.38953 0.00222 0.00000 0.05112 0.05085 4.44038 R6 4.68702 0.00302 0.00000 0.03592 0.03581 4.72283 R7 5.10841 -0.00376 0.00000 0.01576 0.01555 5.12396 R8 4.82794 0.00134 0.00000 0.01843 0.01831 4.84625 R9 4.33224 0.00327 0.00000 0.05828 0.05769 4.38993 R10 4.82613 0.00326 0.00000 0.08820 0.08770 4.91383 R11 2.02946 -0.00384 0.00000 -0.00745 -0.00717 2.02229 R12 2.02629 -0.00121 0.00000 -0.00136 -0.00128 2.02501 R13 2.62394 -0.00991 0.00000 -0.01986 -0.01979 2.60415 R14 4.13899 -0.00091 0.00000 0.00000 0.00004 4.13903 R15 4.76121 0.00132 0.00000 0.02235 0.02219 4.78340 R16 4.41046 0.00221 0.00000 0.05028 0.04981 4.46027 R17 4.94548 -0.00005 0.00000 0.04874 0.04843 4.99391 R18 4.33758 0.00239 0.00000 0.05589 0.05557 4.39316 R19 4.64455 0.00618 0.00000 0.12114 0.12060 4.76515 R20 4.68084 0.00297 0.00000 0.03763 0.03750 4.71834 R21 2.03247 0.00046 0.00000 0.00091 0.00091 2.03338 R22 5.11940 -0.00366 0.00000 0.01416 0.01400 5.13340 R23 4.89495 0.00279 0.00000 0.08114 0.08066 4.97561 R24 5.00519 -0.00088 0.00000 0.04266 0.04241 5.04759 R25 4.76933 0.00482 0.00000 0.10965 0.10909 4.87842 R26 5.09328 0.00609 0.00000 0.07605 0.07573 5.16901 R27 2.02629 -0.00042 0.00000 0.00051 0.00061 2.02690 R28 2.02946 -0.00340 0.00000 -0.00613 -0.00570 2.02375 R29 2.62396 -0.01065 0.00000 -0.02038 -0.02014 2.60381 R30 2.02946 -0.00374 0.00000 -0.00757 -0.00729 2.02217 R31 2.02629 -0.00138 0.00000 -0.00135 -0.00127 2.02502 R32 2.62394 -0.01177 0.00000 -0.02427 -0.02420 2.59974 R33 2.03247 0.00055 0.00000 0.00108 0.00108 2.03355 A1 2.05003 -0.00229 0.00000 -0.01445 -0.01525 2.03477 A2 2.11918 -0.00204 0.00000 -0.00468 -0.00523 2.11395 A3 1.41425 0.00079 0.00000 0.00736 0.00746 1.42171 A4 1.47045 0.00145 0.00000 0.01187 0.01184 1.48229 A5 2.22081 -0.00110 0.00000 0.00242 0.00235 2.22316 A6 2.11398 0.00433 0.00000 0.01912 0.01794 2.13191 A7 1.88641 0.00119 0.00000 0.02347 0.02306 1.90947 A8 1.17541 0.00174 0.00000 0.02550 0.02548 1.20088 A9 2.05699 0.00208 0.00000 0.02085 0.02092 2.07791 A10 0.78114 -0.00201 0.00000 -0.01232 -0.01230 0.76884 A11 0.87184 -0.00196 0.00000 -0.00803 -0.00816 0.86369 A12 0.85208 -0.00289 0.00000 -0.01059 -0.01059 0.84149 A13 2.05001 -0.00169 0.00000 -0.01238 -0.01332 2.03669 A14 2.11397 0.00323 0.00000 0.01489 0.01396 2.12794 A15 1.20398 0.00150 0.00000 0.02319 0.02339 1.22737 A16 1.89817 0.00112 0.00000 0.02313 0.02294 1.92111 A17 2.11920 -0.00155 0.00000 -0.00253 -0.00303 2.11616 A18 1.39590 0.00237 0.00000 0.02094 0.02097 1.41687 A19 1.35525 0.00183 0.00000 0.01729 0.01736 1.37262 A20 2.16973 -0.00011 0.00000 0.01000 0.01001 2.17975 A21 2.10943 0.00116 0.00000 0.00969 0.00968 2.11912 A22 0.77159 -0.00166 0.00000 -0.01053 -0.01051 0.76108 A23 0.86371 -0.00281 0.00000 -0.01196 -0.01191 0.85180 A24 0.89165 -0.00205 0.00000 -0.01100 -0.01103 0.88062 A25 2.16917 -0.00307 0.00000 -0.00344 -0.00408 2.16509 A26 2.05700 0.00170 0.00000 0.00221 0.00212 2.05912 A27 1.83580 -0.00465 0.00000 -0.02626 -0.02643 1.80937 A28 2.07482 -0.00460 0.00000 -0.03220 -0.03216 2.04266 A29 2.05702 0.00137 0.00000 0.00122 0.00117 2.05818 A30 1.77776 -0.00400 0.00000 -0.01651 -0.01654 1.76122 A31 2.02717 -0.00424 0.00000 -0.02383 -0.02368 2.00349 A32 1.93408 0.00038 0.00000 -0.00037 -0.00049 1.93358 A33 1.52845 0.00091 0.00000 0.00334 0.00329 1.53173 A34 1.95722 0.00025 0.00000 -0.00283 -0.00296 1.95426 A35 1.54213 0.00109 0.00000 0.00371 0.00361 1.54575 A36 2.21971 -0.00115 0.00000 -0.01171 -0.01169 2.20802 A37 0.95183 -0.00473 0.00000 -0.01536 -0.01533 0.93650 A38 1.09800 -0.00472 0.00000 -0.01889 -0.01871 1.07929 A39 1.09844 -0.00451 0.00000 -0.01828 -0.01809 1.08035 A40 1.05616 -0.00435 0.00000 -0.01924 -0.01885 1.03731 A41 0.83698 -0.00255 0.00000 -0.01477 -0.01467 0.82231 A42 0.84683 -0.00320 0.00000 -0.01899 -0.01874 0.82808 A43 0.78559 -0.00197 0.00000 -0.01320 -0.01319 0.77240 A44 0.87363 -0.00168 0.00000 -0.00717 -0.00732 0.86631 A45 1.39562 0.00099 0.00000 0.00850 0.00865 1.40428 A46 1.94247 0.00093 0.00000 0.01992 0.01949 1.96196 A47 0.85129 -0.00244 0.00000 -0.00928 -0.00929 0.84200 A48 1.43337 0.00153 0.00000 0.01377 0.01374 1.44711 A49 1.23315 0.00147 0.00000 0.02249 0.02245 1.25560 A50 2.03816 0.00237 0.00000 0.02269 0.02275 2.06091 A51 2.19094 -0.00053 0.00000 0.00569 0.00562 2.19656 A52 2.05003 -0.00238 0.00000 -0.01415 -0.01494 2.03509 A53 2.11918 -0.00169 0.00000 -0.00350 -0.00411 2.11507 A54 2.11398 0.00408 0.00000 0.01768 0.01647 2.13045 A55 0.76900 -0.00181 0.00000 -0.01051 -0.01051 0.75849 A56 0.85193 -0.00294 0.00000 -0.01136 -0.01133 0.84060 A57 1.21493 0.00121 0.00000 0.02179 0.02194 1.23687 A58 1.40424 0.00229 0.00000 0.01998 0.02001 1.42425 A59 2.08841 0.00139 0.00000 0.01187 0.01189 2.10029 A60 0.88953 -0.00220 0.00000 -0.01078 -0.01083 0.87871 A61 1.92082 0.00059 0.00000 0.02017 0.01996 1.94078 A62 1.33422 0.00176 0.00000 0.01631 0.01641 1.35064 A63 2.15509 -0.00030 0.00000 0.00932 0.00933 2.16442 A64 2.05001 -0.00186 0.00000 -0.01134 -0.01216 2.03785 A65 2.11397 0.00353 0.00000 0.01522 0.01430 2.12827 A66 2.11920 -0.00168 0.00000 -0.00386 -0.00437 2.11482 A67 0.95883 -0.00466 0.00000 -0.01570 -0.01565 0.94318 A68 1.11353 -0.00480 0.00000 -0.01994 -0.01974 1.09379 A69 1.84073 -0.00484 0.00000 -0.02751 -0.02764 1.81309 A70 1.91914 0.00038 0.00000 -0.00023 -0.00039 1.91875 A71 1.11454 -0.00467 0.00000 -0.01960 -0.01935 1.09519 A72 1.07978 -0.00462 0.00000 -0.02134 -0.02085 1.05893 A73 0.84243 -0.00280 0.00000 -0.01556 -0.01543 0.82700 A74 2.09981 -0.00509 0.00000 -0.03489 -0.03480 2.06501 A75 1.51288 0.00098 0.00000 0.00332 0.00328 1.51616 A76 1.80376 -0.00380 0.00000 -0.01801 -0.01803 1.78573 A77 1.91671 0.00027 0.00000 -0.00200 -0.00214 1.91456 A78 0.85618 -0.00309 0.00000 -0.01928 -0.01902 0.83716 A79 2.05567 -0.00415 0.00000 -0.02568 -0.02552 2.03015 A80 1.49545 0.00119 0.00000 0.00488 0.00479 1.50024 A81 2.18504 -0.00100 0.00000 -0.01092 -0.01090 2.17414 A82 2.16917 -0.00294 0.00000 -0.00339 -0.00403 2.16513 A83 2.05700 0.00156 0.00000 0.00159 0.00143 2.05844 A84 2.05702 0.00138 0.00000 0.00181 0.00173 2.05875 D1 3.14134 -0.00062 0.00000 -0.00498 -0.00509 3.13625 D2 -0.00004 0.00352 0.00000 0.03851 0.03855 0.03851 D3 2.16501 0.00136 0.00000 0.01797 0.01802 2.18303 D4 1.80984 0.00279 0.00000 0.02264 0.02277 1.83261 D5 -0.00053 -0.00779 0.00000 -0.08337 -0.08409 -0.08463 D6 3.14127 -0.00365 0.00000 -0.03989 -0.04045 3.10082 D7 -0.97686 -0.00581 0.00000 -0.06042 -0.06099 -1.03785 D8 -1.33203 -0.00438 0.00000 -0.05575 -0.05623 -1.38827 D9 1.37930 -0.00274 0.00000 -0.03296 -0.03289 1.34641 D10 -1.76208 0.00140 0.00000 0.01053 0.01075 -1.75133 D11 0.40297 -0.00075 0.00000 -0.01001 -0.00978 0.39319 D12 0.04780 0.00068 0.00000 -0.00534 -0.00503 0.04277 D13 -2.51821 -0.00094 0.00000 -0.00396 -0.00392 -2.52213 D14 -2.97636 -0.00117 0.00000 -0.00202 -0.00187 -2.97824 D15 -2.04109 -0.00104 0.00000 -0.01471 -0.01450 -2.05559 D16 2.00728 0.00007 0.00000 0.00210 0.00221 2.00948 D17 -2.05543 -0.00097 0.00000 -0.01269 -0.01265 -2.06808 D18 -2.51358 -0.00121 0.00000 -0.01074 -0.01060 -2.52418 D19 -1.57831 -0.00107 0.00000 -0.02344 -0.02323 -1.60154 D20 2.47006 0.00004 0.00000 -0.00662 -0.00652 2.46353 D21 -3.10585 -0.00053 0.00000 -0.00451 -0.00454 -3.11039 D22 2.71918 -0.00076 0.00000 -0.00257 -0.00249 2.71669 D23 -2.62873 -0.00062 0.00000 -0.01526 -0.01512 -2.64385 D24 1.41963 0.00048 0.00000 0.00155 0.00159 1.42122 D25 -1.97362 0.00028 0.00000 0.00664 0.00689 -1.96673 D26 0.00053 0.00761 0.00000 0.08318 0.08366 0.08419 D27 -3.14127 0.00347 0.00000 0.03969 0.04004 -3.10123 D28 0.99286 0.00541 0.00000 0.05526 0.05567 1.04853 D29 1.34584 0.00398 0.00000 0.04974 0.05007 1.39591 D30 -3.14134 0.00041 0.00000 0.00714 0.00722 -3.13412 D31 0.00004 -0.00373 0.00000 -0.03635 -0.03640 -0.03636 D32 -2.14901 -0.00179 0.00000 -0.02077 -0.02077 -2.16978 D33 -1.79603 -0.00322 0.00000 -0.02629 -0.02637 -1.82240 D34 -1.44267 0.00337 0.00000 0.04051 0.04051 -1.40216 D35 1.69871 -0.00077 0.00000 -0.00298 -0.00311 1.69560 D36 -0.45034 0.00118 0.00000 0.01259 0.01251 -0.43782 D37 -0.09736 -0.00025 0.00000 0.00707 0.00691 -0.09044 D38 2.54399 0.00070 0.00000 0.00122 0.00110 2.54509 D39 2.98344 0.00121 0.00000 0.00308 0.00278 2.98622 D40 2.09697 0.00049 0.00000 0.00880 0.00860 2.10557 D41 -1.97690 -0.00007 0.00000 -0.00140 -0.00155 -1.97845 D42 3.07883 0.00050 0.00000 0.00409 0.00416 3.08299 D43 -2.76491 0.00101 0.00000 0.00595 0.00584 -2.75907 D44 2.63180 0.00029 0.00000 0.01167 0.01166 2.64346 D45 -1.44206 -0.00028 0.00000 0.00147 0.00150 -1.44056 D46 2.05715 0.00057 0.00000 0.00799 0.00802 2.06517 D47 2.49660 0.00108 0.00000 0.00986 0.00970 2.50630 D48 1.61012 0.00035 0.00000 0.01558 0.01552 1.62564 D49 -2.46374 -0.00021 0.00000 0.00538 0.00536 -2.45838 D50 1.97982 0.00072 0.00000 -0.00257 -0.00260 1.97722 D51 1.57765 0.00092 0.00000 0.02382 0.02358 1.60123 D52 2.63376 0.00017 0.00000 0.01338 0.01319 2.64695 D53 2.07805 0.00072 0.00000 0.01277 0.01254 2.09059 D54 -2.46453 0.00004 0.00000 0.00796 0.00786 -2.45667 D55 -1.40842 -0.00071 0.00000 -0.00248 -0.00253 -1.41095 D56 -1.96413 -0.00016 0.00000 -0.00309 -0.00318 -1.96731 D57 2.02170 0.00104 0.00000 0.01474 0.01471 2.03641 D58 3.07781 0.00029 0.00000 0.00429 0.00432 3.08213 D59 2.52211 0.00085 0.00000 0.00368 0.00367 2.52577 D60 2.47879 0.00134 0.00000 0.01281 0.01270 2.49149 D61 -2.74829 0.00059 0.00000 0.00237 0.00231 -2.74598 D62 2.97919 0.00114 0.00000 0.00176 0.00166 2.98085 D63 1.01506 0.00001 0.00000 -0.00254 -0.00206 1.01300 D64 -2.64522 -0.00045 0.00000 -0.01212 -0.01204 -2.65726 D65 -1.62109 -0.00058 0.00000 -0.01630 -0.01619 -1.63728 D66 -2.07691 -0.00059 0.00000 -0.00812 -0.00791 -2.08482 D67 1.42251 0.00041 0.00000 -0.00098 -0.00100 1.42151 D68 2.44665 0.00028 0.00000 -0.00517 -0.00514 2.44150 D69 1.99082 0.00027 0.00000 0.00301 0.00313 1.99395 D70 -3.10770 -0.00061 0.00000 -0.00395 -0.00395 -3.11165 D71 -2.08357 -0.00074 0.00000 -0.00813 -0.00810 -2.09166 D72 -2.53939 -0.00075 0.00000 0.00005 0.00018 -2.53921 D73 2.73109 -0.00113 0.00000 -0.00519 -0.00507 2.72602 D74 -2.52796 -0.00126 0.00000 -0.00937 -0.00922 -2.53718 D75 -2.98378 -0.00127 0.00000 -0.00120 -0.00094 -2.98473 D76 -1.06191 0.00067 0.00000 0.00767 0.00739 -1.05452 D77 2.39986 0.00099 0.00000 -0.00044 -0.00065 2.39921 D78 -2.37521 -0.00137 0.00000 -0.00505 -0.00470 -2.37991 D79 -3.12209 -0.00013 0.00000 -0.00083 -0.00083 -3.12291 D80 3.11412 0.00032 0.00000 0.00207 0.00202 3.11615 D81 -1.66094 -0.00205 0.00000 -0.00254 -0.00203 -1.66297 D82 -2.40782 -0.00081 0.00000 0.00168 0.00184 -2.40598 D83 1.63085 0.00244 0.00000 0.00463 0.00411 1.63496 D84 3.13897 0.00007 0.00000 0.00002 0.00006 3.13903 D85 2.39209 0.00131 0.00000 0.00424 0.00393 2.39603 D86 -0.44978 0.00096 0.00000 0.01091 0.01074 -0.43903 D87 -0.10652 -0.00038 0.00000 0.00758 0.00723 -0.09928 D88 -1.44222 0.00290 0.00000 0.03524 0.03525 -1.40697 D89 1.69959 -0.00141 0.00000 -0.01066 -0.01082 1.68877 D90 -2.14940 -0.00167 0.00000 -0.02055 -0.02059 -2.16999 D91 -1.80614 -0.00302 0.00000 -0.02388 -0.02410 -1.83024 D92 3.14134 0.00026 0.00000 0.00378 0.00392 -3.13793 D93 -0.00004 -0.00404 0.00000 -0.04212 -0.04215 -0.04219 D94 0.99191 0.00584 0.00000 0.05884 0.05939 1.05130 D95 1.33517 0.00449 0.00000 0.05551 0.05588 1.39105 D96 -0.00053 0.00777 0.00000 0.08317 0.08389 0.08336 D97 3.14127 0.00346 0.00000 0.03727 0.03783 -3.10408 D98 0.42177 -0.00107 0.00000 -0.01112 -0.01104 0.41072 D99 0.05867 0.00043 0.00000 -0.00474 -0.00460 0.05407 D100 1.44645 -0.00365 0.00000 -0.04180 -0.04181 1.40463 D101 -1.69536 0.00065 0.00000 0.00410 0.00426 -1.69110 D102 -1.02415 -0.00511 0.00000 -0.05275 -0.05318 -1.07733 D103 -1.38724 -0.00361 0.00000 -0.04637 -0.04674 -1.43398 D104 0.00053 -0.00769 0.00000 -0.08343 -0.08395 -0.08342 D105 -3.14127 -0.00339 0.00000 -0.03753 -0.03788 3.10403 D106 2.11717 0.00187 0.00000 0.02130 0.02128 2.13844 D107 1.75407 0.00337 0.00000 0.02768 0.02772 1.78179 D108 -3.14134 -0.00072 0.00000 -0.00938 -0.00949 3.13236 D109 0.00004 0.00359 0.00000 0.03652 0.03658 0.03662 Item Value Threshold Converged? Maximum Force 0.011876 0.000450 NO RMS Force 0.002993 0.000300 NO Maximum Displacement 0.074135 0.001800 NO RMS Displacement 0.012695 0.001200 NO Predicted change in Energy=-1.037159D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.391138 -0.181297 0.037643 2 1 0 2.304060 0.380591 0.072489 3 1 0 1.484760 -1.247882 0.035611 4 6 0 -1.041812 -0.214046 0.039734 5 1 0 -1.102819 -1.282453 0.037612 6 1 0 -1.969614 0.321035 0.074064 7 1 0 0.151873 1.521974 0.123829 8 6 0 0.166607 0.446712 0.086244 9 6 0 -1.107362 -0.457776 -2.135953 10 1 0 -2.028493 -1.007048 -2.152277 11 1 0 -1.185036 0.609863 -2.167423 12 6 0 1.324506 -0.459526 -2.143695 13 1 0 1.400247 0.607394 -2.175772 14 1 0 2.244190 -1.009255 -2.160732 15 1 0 0.108747 -2.180023 -2.167020 16 6 0 0.109243 -1.103913 -2.166368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072547 0.000000 3 H 1.070688 1.823332 0.000000 4 C 2.433172 3.398459 2.729909 0.000000 5 H 2.726237 3.791273 2.587811 1.070150 0.000000 6 H 3.398282 4.274089 3.794164 1.071590 1.823139 7 H 2.108160 2.436657 3.075138 2.108488 3.073516 8 C 1.377038 2.138519 2.147496 1.378057 2.145652 9 C 3.323171 4.149443 3.472616 2.190278 2.324758 10 H 4.143850 5.064201 4.145817 2.531266 2.393394 11 H 3.482086 4.152536 3.928408 2.360272 2.906854 12 C 2.200020 2.564526 2.323051 3.229100 3.365593 13 H 2.349750 2.433720 2.887804 3.398071 3.838741 14 H 2.499213 2.631070 2.336151 4.033884 4.013704 15 H 3.240366 4.048647 2.759326 3.171532 2.670940 16 C 2.711483 3.468927 2.600286 2.642665 2.521606 6 7 8 9 10 6 H 0.000000 7 H 2.438327 0.000000 8 C 2.139950 1.076020 0.000000 9 C 2.496838 3.257561 2.716479 0.000000 10 H 2.593042 4.041115 3.455844 1.072589 0.000000 11 H 2.392331 2.805193 2.632977 1.070924 1.823746 12 C 4.047092 3.231575 2.671072 2.431881 3.397419 13 H 4.061986 2.771834 2.581550 2.724753 3.789885 14 H 4.951780 4.000516 3.388966 3.396711 4.272692 15 H 3.949345 4.353692 3.461254 2.108559 2.438007 16 C 3.372189 3.484552 2.735322 1.377877 2.139975 11 12 13 14 15 11 H 0.000000 12 C 2.727995 0.000000 13 H 2.585298 1.070085 0.000000 14 H 3.792253 1.071593 1.823738 0.000000 15 H 3.075279 2.106828 3.072091 2.435335 0.000000 16 C 2.147601 1.375723 2.143677 2.137052 1.076110 16 16 C 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 1.517198 0.624604 -0.266056 2 1 0 2.148237 1.328423 0.240684 3 1 0 1.208375 0.885201 -1.257565 4 6 0 0.394565 -1.533980 -0.289229 5 1 0 0.014293 -1.410520 -1.281888 6 1 0 0.173843 -2.462072 0.198862 7 1 0 1.580100 -0.795844 1.290450 8 6 0 1.202942 -0.588775 0.304198 9 6 0 -1.513240 -0.623396 0.283864 10 1 0 -2.128592 -1.344506 -0.217922 11 1 0 -1.224454 -0.855691 1.288612 12 6 0 -0.407092 1.542346 0.277033 13 1 0 -0.048823 1.446828 1.280827 14 1 0 -0.180602 2.458264 -0.231010 15 1 0 -1.547421 0.756080 -1.310469 16 6 0 -1.193533 0.578174 -0.309906 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5204150 3.9452011 2.4341649 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 230.8903448765 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) = -231.589072620 A.U. after 15 cycles Convg = 0.4012D-08 -V/T = 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008080847 -0.001292458 -0.030586821 2 1 0.000050883 -0.000171246 0.004742224 3 1 -0.000575045 0.001122323 0.018982178 4 6 0.002550722 -0.000319927 -0.031701948 5 1 0.000042176 0.000905375 0.019492769 6 1 -0.000511335 0.000098162 0.008089915 7 1 0.000125181 0.000111419 -0.001288022 8 6 -0.000111956 0.000857518 0.046791614 9 6 0.006922205 0.002029841 0.033645203 10 1 0.000076288 0.000034953 -0.005965747 11 1 0.000673868 -0.001300134 -0.017239140 12 6 -0.003575256 0.001158849 0.029040442 13 1 -0.000229940 -0.001070948 -0.017775217 14 1 0.000546848 -0.000103022 -0.007812596 15 1 -0.000181455 -0.000095344 0.001147973 16 6 0.002277662 -0.001965361 -0.049562828 ------------------------------------------------------------------- Cartesian Forces: Max 0.049562828 RMS 0.014619340 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006526911 RMS 0.001902079 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= -1.24D-02 DEPred=-1.04D-02 R= 1.20D+00 SS= 1.41D+00 RLast= 4.10D-01 DXNew= 5.0454D-01 1.2293D+00 Trust test= 1.20D+00 RLast= 4.10D-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)= 0.02460851 RMS(Int)= 0.00273257 Iteration 2 RMS(Cart)= 0.00147587 RMS(Int)= 0.00163301 Iteration 3 RMS(Cart)= 0.00000265 RMS(Int)= 0.00163300 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00163300 Iteration 1 RMS(Cart)= 0.00006676 RMS(Int)= 0.00026674 Iteration 2 RMS(Cart)= 0.00005348 RMS(Int)= 0.00028721 Iteration 3 RMS(Cart)= 0.00004284 RMS(Int)= 0.00032853 Iteration 4 RMS(Cart)= 0.00003432 RMS(Int)= 0.00037258 Iteration 5 RMS(Cart)= 0.00002749 RMS(Int)= 0.00041266 Iteration 6 RMS(Cart)= 0.00002202 RMS(Int)= 0.00044701 Iteration 7 RMS(Cart)= 0.00001764 RMS(Int)= 0.00047565 Iteration 8 RMS(Cart)= 0.00001413 RMS(Int)= 0.00049919 Iteration 9 RMS(Cart)= 0.00001132 RMS(Int)= 0.00051838 Iteration 10 RMS(Cart)= 0.00000907 RMS(Int)= 0.00053394 Iteration 11 RMS(Cart)= 0.00000726 RMS(Int)= 0.00054651 Iteration 12 RMS(Cart)= 0.00000582 RMS(Int)= 0.00055664 Iteration 13 RMS(Cart)= 0.00000466 RMS(Int)= 0.00056480 Iteration 14 RMS(Cart)= 0.00000373 RMS(Int)= 0.00057136 Iteration 15 RMS(Cart)= 0.00000299 RMS(Int)= 0.00057663 Iteration 16 RMS(Cart)= 0.00000239 RMS(Int)= 0.00058086 Iteration 17 RMS(Cart)= 0.00000192 RMS(Int)= 0.00058425 Iteration 18 RMS(Cart)= 0.00000154 RMS(Int)= 0.00058698 Iteration 19 RMS(Cart)= 0.00000123 RMS(Int)= 0.00058916 Iteration 20 RMS(Cart)= 0.00000099 RMS(Int)= 0.00059091 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02682 0.00021 0.00106 0.00000 0.00167 2.02849 R2 2.02331 -0.00190 -0.01230 0.00000 -0.00946 2.01385 R3 2.60222 -0.00371 -0.04346 0.00000 -0.04192 2.56031 R4 4.15744 -0.00145 0.00008 0.00000 0.00000 4.15744 R5 4.44038 0.00185 0.10171 0.00000 0.09996 4.54034 R6 4.72283 0.00182 0.07162 0.00000 0.07080 4.79363 R7 5.12396 -0.00086 0.03111 0.00000 0.03000 5.15396 R8 4.84625 0.00015 0.03662 0.00000 0.03578 4.88204 R9 4.38993 0.00251 0.11538 0.00000 0.11181 4.50174 R10 4.91383 0.00325 0.17540 0.00000 0.17232 5.08615 R11 2.02229 -0.00163 -0.01434 0.00000 -0.01242 2.00987 R12 2.02501 0.00007 -0.00255 0.00000 -0.00197 2.02304 R13 2.60415 -0.00264 -0.03957 0.00000 -0.03891 2.56524 R14 4.13903 -0.00197 0.00007 0.00000 0.00000 4.13903 R15 4.78340 0.00015 0.04439 0.00000 0.04340 4.82679 R16 4.46027 0.00156 0.09961 0.00000 0.09676 4.55703 R17 4.99391 0.00141 0.09686 0.00000 0.09501 5.08892 R18 4.39316 0.00204 0.11115 0.00000 0.10919 4.50234 R19 4.76515 0.00536 0.24120 0.00000 0.23787 5.00302 R20 4.71834 0.00159 0.07501 0.00000 0.07407 4.79241 R21 2.03338 0.00006 0.00183 0.00000 0.00183 2.03521 R22 5.13340 -0.00104 0.02800 0.00000 0.02710 5.16050 R23 4.97561 0.00273 0.16132 0.00000 0.15836 5.13397 R24 5.04759 0.00103 0.08481 0.00000 0.08331 5.13090 R25 4.87842 0.00445 0.21818 0.00000 0.21475 5.09318 R26 5.16901 0.00518 0.15145 0.00000 0.14965 5.31866 R27 2.02690 0.00018 0.00122 0.00000 0.00180 2.02870 R28 2.02375 -0.00166 -0.01141 0.00000 -0.00875 2.01500 R29 2.60381 -0.00308 -0.04029 0.00000 -0.03854 2.56528 R30 2.02217 -0.00161 -0.01458 0.00000 -0.01270 2.00947 R31 2.02502 -0.00009 -0.00254 0.00000 -0.00203 2.02298 R32 2.59974 -0.00333 -0.04840 0.00000 -0.04771 2.55203 R33 2.03355 0.00009 0.00217 0.00000 0.00217 2.03572 A1 2.03477 -0.00040 -0.03051 0.00000 -0.03487 1.99991 A2 2.11395 -0.00112 -0.01046 0.00000 -0.01366 2.10028 A3 1.42171 0.00094 0.01492 0.00000 0.01559 1.43730 A4 1.48229 0.00082 0.02367 0.00000 0.02350 1.50578 A5 2.22316 0.00010 0.00471 0.00000 0.00443 2.22759 A6 2.13191 0.00113 0.03588 0.00000 0.02825 2.16017 A7 1.90947 0.00178 0.04612 0.00000 0.04376 1.95323 A8 1.20088 0.00223 0.05095 0.00000 0.05085 1.25174 A9 2.07791 0.00183 0.04185 0.00000 0.04235 2.12026 A10 0.76884 -0.00072 -0.02460 0.00000 -0.02440 0.74444 A11 0.86369 -0.00084 -0.01632 0.00000 -0.01699 0.84670 A12 0.84149 -0.00095 -0.02118 0.00000 -0.02111 0.82037 A13 2.03669 -0.00011 -0.02664 0.00000 -0.03204 2.00465 A14 2.12794 0.00058 0.02793 0.00000 0.02212 2.15006 A15 1.22737 0.00209 0.04678 0.00000 0.04797 1.27535 A16 1.92111 0.00177 0.04588 0.00000 0.04484 1.96595 A17 2.11616 -0.00086 -0.00607 0.00000 -0.00898 2.10718 A18 1.41687 0.00172 0.04194 0.00000 0.04212 1.45899 A19 1.37262 0.00192 0.03473 0.00000 0.03522 1.40783 A20 2.17975 0.00094 0.02002 0.00000 0.02017 2.19992 A21 2.11912 0.00106 0.01937 0.00000 0.01944 2.13855 A22 0.76108 -0.00052 -0.02103 0.00000 -0.02083 0.74025 A23 0.85180 -0.00100 -0.02382 0.00000 -0.02347 0.82833 A24 0.88062 -0.00102 -0.02206 0.00000 -0.02218 0.85844 A25 2.16509 -0.00163 -0.00816 0.00000 -0.01201 2.15308 A26 2.05912 0.00085 0.00423 0.00000 0.00357 2.06269 A27 1.80937 -0.00262 -0.05285 0.00000 -0.05384 1.75553 A28 2.04266 -0.00308 -0.06431 0.00000 -0.06413 1.97853 A29 2.05818 0.00065 0.00234 0.00000 0.00198 2.06016 A30 1.76122 -0.00204 -0.03308 0.00000 -0.03328 1.72794 A31 2.00349 -0.00263 -0.04736 0.00000 -0.04656 1.95693 A32 1.93358 0.00015 -0.00099 0.00000 -0.00171 1.93187 A33 1.53173 0.00049 0.00658 0.00000 0.00623 1.53797 A34 1.95426 0.00001 -0.00592 0.00000 -0.00664 1.94762 A35 1.54575 0.00050 0.00722 0.00000 0.00663 1.55238 A36 2.20802 -0.00057 -0.02338 0.00000 -0.02323 2.18480 A37 0.93650 -0.00167 -0.03065 0.00000 -0.03035 0.90616 A38 1.07929 -0.00211 -0.03742 0.00000 -0.03633 1.04296 A39 1.08035 -0.00207 -0.03617 0.00000 -0.03505 1.04530 A40 1.03731 -0.00239 -0.03769 0.00000 -0.03549 1.00183 A41 0.82231 -0.00136 -0.02933 0.00000 -0.02869 0.79362 A42 0.82808 -0.00162 -0.03749 0.00000 -0.03606 0.79203 A43 0.77240 -0.00066 -0.02637 0.00000 -0.02622 0.74618 A44 0.86631 -0.00072 -0.01464 0.00000 -0.01541 0.85090 A45 1.40428 0.00119 0.01731 0.00000 0.01825 1.42253 A46 1.96196 0.00156 0.03899 0.00000 0.03656 1.99852 A47 0.84200 -0.00073 -0.01858 0.00000 -0.01859 0.82341 A48 1.44711 0.00104 0.02748 0.00000 0.02730 1.47442 A49 1.25560 0.00197 0.04490 0.00000 0.04475 1.30036 A50 2.06091 0.00204 0.04549 0.00000 0.04593 2.10684 A51 2.19656 0.00052 0.01123 0.00000 0.01093 2.20749 A52 2.03509 -0.00043 -0.02987 0.00000 -0.03414 2.00096 A53 2.11507 -0.00099 -0.00822 0.00000 -0.01178 2.10329 A54 2.13045 0.00101 0.03294 0.00000 0.02522 2.15566 A55 0.75849 -0.00061 -0.02101 0.00000 -0.02088 0.73761 A56 0.84060 -0.00110 -0.02266 0.00000 -0.02240 0.81820 A57 1.23687 0.00177 0.04389 0.00000 0.04478 1.28165 A58 1.42425 0.00163 0.04002 0.00000 0.04021 1.46446 A59 2.10029 0.00113 0.02377 0.00000 0.02397 2.12426 A60 0.87871 -0.00119 -0.02166 0.00000 -0.02183 0.85688 A61 1.94078 0.00132 0.03991 0.00000 0.03878 1.97956 A62 1.35064 0.00192 0.03283 0.00000 0.03352 1.38416 A63 2.16442 0.00076 0.01866 0.00000 0.01884 2.18326 A64 2.03785 -0.00021 -0.02432 0.00000 -0.02901 2.00884 A65 2.12827 0.00075 0.02859 0.00000 0.02280 2.15107 A66 2.11482 -0.00089 -0.00875 0.00000 -0.01174 2.10308 A67 0.94318 -0.00173 -0.03130 0.00000 -0.03092 0.91226 A68 1.09379 -0.00228 -0.03948 0.00000 -0.03831 1.05548 A69 1.81309 -0.00289 -0.05528 0.00000 -0.05606 1.75702 A70 1.91875 0.00024 -0.00078 0.00000 -0.00171 1.91704 A71 1.09519 -0.00225 -0.03870 0.00000 -0.03725 1.05795 A72 1.05893 -0.00266 -0.04170 0.00000 -0.03897 1.01995 A73 0.82700 -0.00156 -0.03087 0.00000 -0.03011 0.79689 A74 2.06501 -0.00353 -0.06960 0.00000 -0.06912 1.99589 A75 1.51616 0.00061 0.00655 0.00000 0.00626 1.52242 A76 1.78573 -0.00202 -0.03606 0.00000 -0.03625 1.74947 A77 1.91456 0.00012 -0.00429 0.00000 -0.00505 1.90951 A78 0.83716 -0.00163 -0.03804 0.00000 -0.03653 0.80063 A79 2.03015 -0.00269 -0.05104 0.00000 -0.05022 1.97993 A80 1.50024 0.00064 0.00958 0.00000 0.00905 1.50929 A81 2.17414 -0.00043 -0.02180 0.00000 -0.02166 2.15248 A82 2.16513 -0.00162 -0.00807 0.00000 -0.01196 2.15317 A83 2.05844 0.00078 0.00287 0.00000 0.00186 2.06030 A84 2.05875 0.00070 0.00346 0.00000 0.00292 2.06166 D1 3.13625 -0.00043 -0.01017 0.00000 -0.01076 3.12549 D2 0.03851 0.00297 0.07711 0.00000 0.07724 0.11575 D3 2.18303 0.00163 0.03604 0.00000 0.03622 2.21925 D4 1.83261 0.00213 0.04554 0.00000 0.04600 1.87861 D5 -0.08463 -0.00650 -0.16819 0.00000 -0.17197 -0.25660 D6 3.10082 -0.00310 -0.08091 0.00000 -0.08397 3.01685 D7 -1.03785 -0.00443 -0.12197 0.00000 -0.12499 -1.16284 D8 -1.38827 -0.00394 -0.11247 0.00000 -0.11521 -1.50348 D9 1.34641 -0.00211 -0.06577 0.00000 -0.06522 1.28119 D10 -1.75133 0.00128 0.02151 0.00000 0.02278 -1.72855 D11 0.39319 -0.00005 -0.01956 0.00000 -0.01824 0.37495 D12 0.04277 0.00044 -0.01006 0.00000 -0.00846 0.03431 D13 -2.52213 -0.00046 -0.00784 0.00000 -0.00761 -2.52974 D14 -2.97824 -0.00059 -0.00374 0.00000 -0.00297 -2.98120 D15 -2.05559 -0.00081 -0.02900 0.00000 -0.02784 -2.08343 D16 2.00948 -0.00005 0.00441 0.00000 0.00489 2.01437 D17 -2.06808 -0.00022 -0.02530 0.00000 -0.02502 -2.09309 D18 -2.52418 -0.00035 -0.02121 0.00000 -0.02037 -2.54456 D19 -1.60154 -0.00057 -0.04646 0.00000 -0.04525 -1.64678 D20 2.46353 0.00019 -0.01305 0.00000 -0.01251 2.45102 D21 -3.11039 -0.00009 -0.00907 0.00000 -0.00921 -3.11959 D22 2.71669 -0.00022 -0.00498 0.00000 -0.00456 2.71213 D23 -2.64385 -0.00044 -0.03023 0.00000 -0.02943 -2.67328 D24 1.42122 0.00032 0.00318 0.00000 0.00330 1.42452 D25 -1.96673 -0.00078 0.01379 0.00000 0.01516 -1.95157 D26 0.08419 0.00632 0.16732 0.00000 0.16983 0.25402 D27 -3.10123 0.00293 0.08008 0.00000 0.08198 -3.01925 D28 1.04853 0.00408 0.11133 0.00000 0.11350 1.16203 D29 1.39591 0.00360 0.10014 0.00000 0.10200 1.49792 D30 -3.13412 0.00016 0.01444 0.00000 0.01483 -3.11929 D31 -0.03636 -0.00323 -0.07280 0.00000 -0.07301 -0.10937 D32 -2.16978 -0.00208 -0.04154 0.00000 -0.04149 -2.21127 D33 -1.82240 -0.00256 -0.05274 0.00000 -0.05299 -1.87539 D34 -1.40216 0.00266 0.08101 0.00000 0.08086 -1.32131 D35 1.69560 -0.00073 -0.00623 0.00000 -0.00698 1.68861 D36 -0.43782 0.00042 0.02503 0.00000 0.02453 -0.41329 D37 -0.09044 -0.00006 0.01383 0.00000 0.01304 -0.07741 D38 2.54509 0.00023 0.00220 0.00000 0.00155 2.54665 D39 2.98622 0.00052 0.00556 0.00000 0.00394 2.99016 D40 2.10557 0.00038 0.01720 0.00000 0.01612 2.12169 D41 -1.97845 0.00006 -0.00311 0.00000 -0.00392 -1.98237 D42 3.08299 0.00009 0.00832 0.00000 0.00870 3.09169 D43 -2.75907 0.00037 0.01168 0.00000 0.01109 -2.74798 D44 2.64346 0.00023 0.02332 0.00000 0.02327 2.66673 D45 -1.44056 -0.00009 0.00301 0.00000 0.00323 -1.43732 D46 2.06517 -0.00014 0.01604 0.00000 0.01611 2.08128 D47 2.50630 0.00014 0.01940 0.00000 0.01850 2.52479 D48 1.62564 0.00001 0.03104 0.00000 0.03068 1.65632 D49 -2.45838 -0.00031 0.01073 0.00000 0.01064 -2.44773 D50 1.97722 0.00138 -0.00520 0.00000 -0.00536 1.97186 D51 1.60123 0.00043 0.04716 0.00000 0.04578 1.64701 D52 2.64695 0.00022 0.02638 0.00000 0.02534 2.67228 D53 2.09059 0.00056 0.02507 0.00000 0.02385 2.11444 D54 -2.45667 -0.00018 0.01572 0.00000 0.01513 -2.44154 D55 -1.41095 -0.00039 -0.00507 0.00000 -0.00531 -1.41626 D56 -1.96731 -0.00005 -0.00637 0.00000 -0.00680 -1.97411 D57 2.03641 0.00028 0.02942 0.00000 0.02920 2.06561 D58 3.08213 0.00008 0.00863 0.00000 0.00876 3.09089 D59 2.52577 0.00041 0.00733 0.00000 0.00727 2.53304 D60 2.49149 0.00039 0.02540 0.00000 0.02477 2.51626 D61 -2.74598 0.00018 0.00462 0.00000 0.00433 -2.74165 D62 2.98085 0.00052 0.00332 0.00000 0.00284 2.98369 D63 1.01300 -0.00120 -0.00412 0.00000 -0.00154 1.01147 D64 -2.65726 -0.00038 -0.02408 0.00000 -0.02369 -2.68096 D65 -1.63728 -0.00012 -0.03238 0.00000 -0.03172 -1.66900 D66 -2.08482 -0.00049 -0.01582 0.00000 -0.01468 -2.09950 D67 1.42151 0.00014 -0.00200 0.00000 -0.00213 1.41939 D68 2.44150 0.00039 -0.01029 0.00000 -0.01016 2.43134 D69 1.99395 0.00003 0.00626 0.00000 0.00689 2.00084 D70 -3.11165 -0.00014 -0.00790 0.00000 -0.00789 -3.11954 D71 -2.09166 0.00012 -0.01619 0.00000 -0.01592 -2.10758 D72 -2.53921 -0.00025 0.00036 0.00000 0.00112 -2.53809 D73 2.72602 -0.00041 -0.01015 0.00000 -0.00952 2.71649 D74 -2.53718 -0.00016 -0.01844 0.00000 -0.01755 -2.55473 D75 -2.98473 -0.00052 -0.00189 0.00000 -0.00051 -2.98524 D76 -1.05452 0.00163 0.01477 0.00000 0.01323 -1.04129 D77 2.39921 0.00066 -0.00129 0.00000 -0.00245 2.39676 D78 -2.37991 -0.00088 -0.00940 0.00000 -0.00741 -2.38731 D79 -3.12291 -0.00007 -0.00165 0.00000 -0.00165 -3.12456 D80 3.11615 0.00022 0.00404 0.00000 0.00378 3.11993 D81 -1.66297 -0.00131 -0.00406 0.00000 -0.00118 -1.66415 D82 -2.40598 -0.00050 0.00369 0.00000 0.00458 -2.40140 D83 1.63496 0.00153 0.00823 0.00000 0.00533 1.64029 D84 3.13903 0.00000 0.00013 0.00000 0.00037 3.13940 D85 2.39603 0.00081 0.00787 0.00000 0.00612 2.40215 D86 -0.43903 0.00022 0.02148 0.00000 0.02051 -0.41853 D87 -0.09928 -0.00023 0.01447 0.00000 0.01271 -0.08657 D88 -1.40697 0.00233 0.07049 0.00000 0.07039 -1.33658 D89 1.68877 -0.00123 -0.02163 0.00000 -0.02251 1.66626 D90 -2.16999 -0.00196 -0.04118 0.00000 -0.04130 -2.21129 D91 -1.83024 -0.00240 -0.04819 0.00000 -0.04909 -1.87933 D92 -3.13793 0.00015 0.00783 0.00000 0.00858 -3.12935 D93 -0.04219 -0.00341 -0.08429 0.00000 -0.08431 -0.12650 D94 1.05130 0.00442 0.11877 0.00000 0.12165 1.17294 D95 1.39105 0.00397 0.11176 0.00000 0.11385 1.50490 D96 0.08336 0.00653 0.16778 0.00000 0.17153 0.25489 D97 -3.10408 0.00296 0.07566 0.00000 0.07863 -3.02545 D98 0.41072 -0.00035 -0.02209 0.00000 -0.02163 0.38909 D99 0.05407 0.00017 -0.00921 0.00000 -0.00850 0.04557 D100 1.40463 -0.00295 -0.08363 0.00000 -0.08355 1.32108 D101 -1.69110 0.00061 0.00851 0.00000 0.00944 -1.68166 D102 -1.07733 -0.00369 -0.10636 0.00000 -0.10866 -1.18599 D103 -1.43398 -0.00318 -0.09347 0.00000 -0.09553 -1.52951 D104 -0.08342 -0.00630 -0.16789 0.00000 -0.17058 -0.25400 D105 3.10403 -0.00274 -0.07575 0.00000 -0.07759 3.02644 D106 2.13844 0.00205 0.04256 0.00000 0.04237 2.18081 D107 1.78179 0.00256 0.05544 0.00000 0.05550 1.83729 D108 3.13236 -0.00056 -0.01898 0.00000 -0.01955 3.11280 D109 0.03662 0.00300 0.07316 0.00000 0.07344 0.11006 Item Value Threshold Converged? Maximum Force 0.005814 0.000450 NO RMS Force 0.001875 0.000300 NO Maximum Displacement 0.145305 0.001800 NO RMS Displacement 0.025170 0.001200 NO Predicted change in Energy=-1.429082D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.358524 -0.179264 0.029648 2 1 0 2.269576 0.385012 0.091550 3 1 0 1.485630 -1.235246 0.096180 4 6 0 -1.028968 -0.206778 0.047368 5 1 0 -1.120678 -1.264268 0.114504 6 1 0 -1.952469 0.330309 0.116300 7 1 0 0.146699 1.519338 0.171410 8 6 0 0.159644 0.443052 0.134751 9 6 0 -1.074389 -0.460098 -2.127737 10 1 0 -1.993759 -1.012274 -2.176242 11 1 0 -1.184743 0.596353 -2.221095 12 6 0 1.309427 -0.465011 -2.151184 13 1 0 1.414168 0.588906 -2.246207 14 1 0 2.224239 -1.018665 -2.202099 15 1 0 0.117927 -2.177137 -2.220358 16 6 0 0.119408 -1.099881 -2.218803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073431 0.000000 3 H 1.065683 1.799952 0.000000 4 C 2.387717 3.351501 2.717229 0.000000 5 H 2.707559 3.770208 2.606534 1.063580 0.000000 6 H 3.351097 4.222471 3.777816 1.070546 1.798487 7 H 2.091379 2.408252 3.063679 2.092142 3.059076 8 C 1.354857 2.111171 2.139255 1.357467 2.134146 9 C 3.263778 4.101408 3.478558 2.190278 2.382536 10 H 4.098495 5.027058 4.161703 2.554230 2.464405 11 H 3.483624 4.162368 3.981886 2.411475 2.986811 12 C 2.200020 2.583463 2.382216 3.220001 3.417246 13 H 2.402644 2.497679 2.969750 3.444200 3.928442 14 H 2.536681 2.689460 2.423744 4.037650 4.076204 15 H 3.254705 4.066831 2.850284 3.215628 2.796257 16 C 2.727357 3.487959 2.691475 2.692941 2.647482 6 7 8 9 10 6 H 0.000000 7 H 2.413159 0.000000 8 C 2.115201 1.076988 0.000000 9 C 2.536035 3.270367 2.730819 0.000000 10 H 2.657063 4.062277 3.477903 1.073542 0.000000 11 H 2.474590 2.889415 2.716779 1.066294 1.801166 12 C 4.051418 3.268642 2.715157 2.383937 3.348308 13 H 4.120989 2.883930 2.695192 2.703213 3.765985 14 H 4.963829 4.048602 3.443840 3.346412 4.218082 15 H 4.004222 4.402875 3.523304 2.092467 2.412068 16 C 3.433777 3.546008 2.814512 1.357485 2.115411 11 12 13 14 15 11 H 0.000000 12 C 2.711507 0.000000 13 H 2.599043 1.063363 0.000000 14 H 3.772241 1.070516 1.800680 0.000000 15 H 3.064180 2.087063 3.054816 2.403942 0.000000 16 C 2.139632 1.350474 2.128181 2.106463 1.077258 16 16 C 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 1.205194 1.071629 -0.255246 2 1 0 1.580443 1.944596 0.244125 3 1 0 0.905312 1.232979 -1.265057 4 6 0 0.907273 -1.297349 -0.274718 5 1 0 0.579506 -1.353036 -1.285000 6 1 0 1.045345 -2.243663 0.206420 7 1 0 1.789254 -0.217109 1.284849 8 6 0 1.372088 -0.155681 0.293839 9 6 0 -1.201341 -1.069114 0.272065 10 1 0 -1.560930 -1.952447 -0.220795 11 1 0 -0.923972 -1.210626 1.291881 12 6 0 -0.920784 1.298241 0.263364 13 1 0 -0.618431 1.370369 1.280282 14 1 0 -1.049220 2.234439 -0.239669 15 1 0 -1.749021 0.195092 -1.302816 16 6 0 -1.362144 0.152175 -0.298341 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6503232 3.8478027 2.4218395 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 231.4414952960 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) = -231.603142117 A.U. after 14 cycles Convg = 0.8947D-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 0.021782968 -0.005349825 -0.022988979 2 1 0.000601797 0.000321494 0.002171749 3 1 -0.003714222 -0.003429681 0.012114395 4 6 -0.022686041 -0.005733059 -0.026916818 5 1 0.002874523 -0.004955137 0.012584185 6 1 -0.001982398 0.001469082 0.004901308 7 1 0.000225087 -0.000557134 -0.001250884 8 6 -0.000608338 0.015505205 0.029536584 9 6 -0.022272049 0.006327534 0.026945506 10 1 -0.000285609 -0.000407131 -0.003271152 11 1 0.003636815 0.003077163 -0.011196118 12 6 0.025704420 0.007139262 0.023132436 13 1 -0.002569075 0.005011963 -0.011431826 14 1 0.002379637 -0.000976692 -0.004640369 15 1 -0.000270313 0.000663388 0.000828566 16 6 -0.002817203 -0.018106431 -0.030518581 ------------------------------------------------------------------- Cartesian Forces: Max 0.030518581 RMS 0.012865011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.015554169 RMS 0.002774219 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 --- 0.01304 0.01882 0.01915 0.02640 0.03073 Eigenvalues --- 0.03361 0.03795 0.03927 0.04148 0.04238 Eigenvalues --- 0.04533 0.04664 0.04781 0.05273 0.05393 Eigenvalues --- 0.05770 0.05985 0.06278 0.06336 0.06390 Eigenvalues --- 0.06934 0.08210 0.09035 0.09468 0.09871 Eigenvalues --- 0.10681 0.26105 0.26288 0.26777 0.26930 Eigenvalues --- 0.27690 0.28515 0.29462 0.30208 0.31965 Eigenvalues --- 0.32474 0.32737 0.36530 0.36539 0.38910 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-1.13003413D-02 EMin= 1.30377964D-02 Quartic linear search produced a step of 0.44384. Iteration 1 RMS(Cart)= 0.02014505 RMS(Int)= 0.00126391 Iteration 2 RMS(Cart)= 0.00053638 RMS(Int)= 0.00102497 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00102497 Iteration 1 RMS(Cart)= 0.00000528 RMS(Int)= 0.00002064 Iteration 2 RMS(Cart)= 0.00000421 RMS(Int)= 0.00002224 Iteration 3 RMS(Cart)= 0.00000336 RMS(Int)= 0.00002546 Iteration 4 RMS(Cart)= 0.00000268 RMS(Int)= 0.00002887 Iteration 5 RMS(Cart)= 0.00000214 RMS(Int)= 0.00003195 Iteration 6 RMS(Cart)= 0.00000170 RMS(Int)= 0.00003458 Iteration 7 RMS(Cart)= 0.00000136 RMS(Int)= 0.00003676 Iteration 8 RMS(Cart)= 0.00000108 RMS(Int)= 0.00003854 Iteration 9 RMS(Cart)= 0.00000086 RMS(Int)= 0.00003998 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02849 0.00208 0.00074 0.00211 0.00324 2.03173 R2 2.01385 0.00143 -0.00420 0.00796 0.00508 2.01893 R3 2.56031 0.01307 -0.01860 0.04605 0.02750 2.58781 R4 4.15744 -0.00424 0.00000 0.00000 0.00000 4.15743 R5 4.54034 0.00107 0.04436 0.04580 0.09010 4.63044 R6 4.79363 -0.00097 0.03143 0.02506 0.05620 4.84983 R7 5.15396 0.00518 0.01331 0.05663 0.06907 5.22303 R8 4.88204 -0.00274 0.01588 0.00591 0.02140 4.90344 R9 4.50174 0.00119 0.04962 0.04799 0.09727 4.59901 R10 5.08615 0.00446 0.07648 0.08228 0.15929 5.24544 R11 2.00987 0.00262 -0.00551 0.01215 0.00759 2.01747 R12 2.02304 0.00296 -0.00088 0.00649 0.00594 2.02898 R13 2.56524 0.01330 -0.01727 0.04707 0.02925 2.59448 R14 4.13903 -0.00480 0.00000 0.00000 -0.00001 4.13902 R15 4.82679 -0.00259 0.01926 0.01259 0.03138 4.85817 R16 4.55703 0.00042 0.04295 0.04339 0.08630 4.64333 R17 5.08892 0.00469 0.04217 0.06649 0.10790 5.19682 R18 4.50234 0.00137 0.04846 0.05176 0.09994 4.60229 R19 5.00302 0.00487 0.10558 0.10014 0.20590 5.20891 R20 4.79241 -0.00149 0.03288 0.02583 0.05842 4.85083 R21 2.03521 -0.00060 0.00081 -0.00174 -0.00093 2.03428 R22 5.16050 0.00426 0.01203 0.05359 0.06479 5.22529 R23 5.13397 0.00372 0.07029 0.07757 0.14839 5.28236 R24 5.13090 0.00521 0.03698 0.06597 0.10228 5.23318 R25 5.09318 0.00490 0.09532 0.09412 0.18949 5.28266 R26 5.31866 0.00405 0.06642 0.08458 0.15127 5.46993 R27 2.02870 0.00176 0.00080 0.00150 0.00268 2.03138 R28 2.01500 0.00135 -0.00388 0.00736 0.00467 2.01968 R29 2.56528 0.01319 -0.01710 0.04584 0.02898 2.59426 R30 2.00947 0.00241 -0.00564 0.01193 0.00711 2.01658 R31 2.02298 0.00289 -0.00090 0.00639 0.00578 2.02876 R32 2.55203 0.01555 -0.02118 0.05518 0.03354 2.58556 R33 2.03572 -0.00066 0.00096 -0.00191 -0.00095 2.03477 A1 1.99991 0.00355 -0.01548 0.01173 -0.00672 1.99318 A2 2.10028 0.00098 -0.00606 0.00525 -0.00292 2.09736 A3 1.43730 0.00111 0.00692 0.00988 0.01719 1.45449 A4 1.50578 -0.00056 0.01043 0.00089 0.01123 1.51701 A5 2.22759 0.00286 0.00197 0.00778 0.00927 2.23687 A6 2.16017 -0.00525 0.01254 -0.02792 -0.02131 2.13885 A7 1.95323 0.00370 0.01942 0.02593 0.04490 1.99814 A8 1.25174 0.00341 0.02257 0.03107 0.05419 1.30593 A9 2.12026 0.00125 0.01880 0.01710 0.03605 2.15631 A10 0.74444 0.00186 -0.01083 0.00027 -0.01083 0.73361 A11 0.84670 0.00183 -0.00754 -0.00204 -0.01037 0.83633 A12 0.82037 0.00338 -0.00937 0.00567 -0.00397 0.81640 A13 2.00465 0.00324 -0.01422 0.01045 -0.00768 1.99697 A14 2.15006 -0.00473 0.00982 -0.02415 -0.01906 2.13099 A15 1.27535 0.00333 0.02129 0.03014 0.05239 1.32774 A16 1.96595 0.00348 0.01990 0.02558 0.04527 2.01121 A17 2.10718 0.00073 -0.00399 0.00245 -0.00364 2.10354 A18 1.45899 0.00034 0.01869 0.01143 0.03029 1.48928 A19 1.40783 0.00203 0.01563 0.02027 0.03624 1.44408 A20 2.19992 0.00318 0.00895 0.01446 0.02312 2.22304 A21 2.13855 0.00078 0.00863 0.01093 0.01947 2.15802 A22 0.74025 0.00171 -0.00925 0.00058 -0.00899 0.73125 A23 0.82833 0.00282 -0.01042 0.00268 -0.00799 0.82034 A24 0.85844 0.00123 -0.00984 -0.00671 -0.01714 0.84131 A25 2.15308 0.00162 -0.00533 0.00678 -0.00163 2.15145 A26 2.06269 -0.00095 0.00159 -0.00593 -0.00497 2.05772 A27 1.75553 0.00189 -0.02390 -0.00841 -0.03298 1.72256 A28 1.97853 0.00020 -0.02847 -0.02267 -0.05129 1.92724 A29 2.06016 -0.00085 0.00088 -0.00513 -0.00459 2.05557 A30 1.72794 0.00225 -0.01477 -0.00267 -0.01785 1.71009 A31 1.95693 0.00075 -0.02066 -0.01575 -0.03635 1.92058 A32 1.93187 -0.00019 -0.00076 -0.00221 -0.00325 1.92862 A33 1.53797 -0.00018 0.00277 0.00115 0.00398 1.54194 A34 1.94762 -0.00039 -0.00295 -0.00443 -0.00764 1.93999 A35 1.55238 -0.00055 0.00294 -0.00103 0.00186 1.55424 A36 2.18480 0.00071 -0.01031 -0.00700 -0.01730 2.16750 A37 0.90616 0.00492 -0.01347 0.00960 -0.00439 0.90177 A38 1.04296 0.00338 -0.01613 -0.00056 -0.01683 1.02612 A39 1.04530 0.00307 -0.01556 -0.00256 -0.01823 1.02707 A40 1.00183 0.00171 -0.01575 -0.01063 -0.02590 0.97593 A41 0.79362 0.00102 -0.01273 -0.00916 -0.02200 0.77162 A42 0.79203 0.00159 -0.01600 -0.00714 -0.02286 0.76917 A43 0.74618 0.00197 -0.01164 0.00018 -0.01177 0.73441 A44 0.85090 0.00151 -0.00684 -0.00370 -0.01140 0.83950 A45 1.42253 0.00148 0.00810 0.01338 0.02208 1.44461 A46 1.99852 0.00352 0.01623 0.02283 0.03857 2.03709 A47 0.82341 0.00302 -0.00825 0.00368 -0.00488 0.81853 A48 1.47442 -0.00002 0.01212 0.00593 0.01797 1.49239 A49 1.30036 0.00316 0.01986 0.02804 0.04847 1.34882 A50 2.10684 0.00130 0.02039 0.01731 0.03779 2.14464 A51 2.20749 0.00292 0.00485 0.01025 0.01464 2.22213 A52 2.00096 0.00353 -0.01515 0.01206 -0.00626 1.99469 A53 2.10329 0.00059 -0.00523 0.00391 -0.00380 2.09949 A54 2.15566 -0.00490 0.01119 -0.02734 -0.02191 2.13376 A55 0.73761 0.00179 -0.00927 0.00139 -0.00823 0.72938 A56 0.81820 0.00288 -0.00994 0.00378 -0.00645 0.81176 A57 1.28165 0.00297 0.01987 0.02722 0.04790 1.32955 A58 1.46446 0.00021 0.01784 0.00936 0.02734 1.49179 A59 2.12426 0.00047 0.01064 0.01114 0.02170 2.14596 A60 0.85688 0.00102 -0.00969 -0.00697 -0.01728 0.83960 A61 1.97956 0.00324 0.01721 0.02315 0.04008 2.01964 A62 1.38416 0.00219 0.01488 0.02096 0.03623 1.42038 A63 2.18326 0.00308 0.00836 0.01398 0.02205 2.20531 A64 2.00884 0.00323 -0.01288 0.00932 -0.00694 2.00189 A65 2.15107 -0.00480 0.01012 -0.02446 -0.01880 2.13227 A66 2.10308 0.00100 -0.00521 0.00509 -0.00219 2.10089 A67 0.91226 0.00453 -0.01372 0.00785 -0.00634 0.90592 A68 1.05548 0.00299 -0.01700 -0.00306 -0.02016 1.03533 A69 1.75702 0.00145 -0.02488 -0.00970 -0.03515 1.72188 A70 1.91704 0.00008 -0.00076 -0.00086 -0.00205 1.91499 A71 1.05795 0.00274 -0.01653 -0.00441 -0.02095 1.03700 A72 1.01995 0.00129 -0.01730 -0.01357 -0.03016 0.98980 A73 0.79689 0.00089 -0.01336 -0.00954 -0.02298 0.77391 A74 1.99589 -0.00022 -0.03068 -0.02446 -0.05519 1.94070 A75 1.52242 0.00005 0.00278 0.00205 0.00487 1.52729 A76 1.74947 0.00181 -0.01609 -0.00552 -0.02190 1.72757 A77 1.90951 -0.00008 -0.00224 -0.00265 -0.00524 1.90427 A78 0.80063 0.00123 -0.01621 -0.00919 -0.02508 0.77556 A79 1.97993 0.00033 -0.02229 -0.01925 -0.04137 1.93856 A80 1.50929 -0.00031 0.00402 0.00085 0.00482 1.51411 A81 2.15248 0.00080 -0.00961 -0.00586 -0.01550 2.13698 A82 2.15317 0.00131 -0.00531 0.00639 -0.00212 2.15105 A83 2.06030 -0.00079 0.00083 -0.00645 -0.00638 2.05392 A84 2.06166 -0.00073 0.00130 -0.00458 -0.00374 2.05792 D1 3.12549 0.00003 -0.00478 -0.01169 -0.01674 3.10875 D2 0.11575 0.00176 0.03428 0.02753 0.06142 0.17717 D3 2.21925 0.00240 0.01608 0.01544 0.03151 2.25077 D4 1.87861 0.00114 0.02042 0.01147 0.03239 1.91100 D5 -0.25660 -0.00321 -0.07633 -0.06671 -0.14291 -0.39951 D6 3.01685 -0.00148 -0.03727 -0.02749 -0.06475 2.95209 D7 -1.16284 -0.00084 -0.05548 -0.03958 -0.09466 -1.25750 D8 -1.50348 -0.00210 -0.05114 -0.04355 -0.09378 -1.59726 D9 1.28119 -0.00094 -0.02895 -0.03047 -0.05931 1.22188 D10 -1.72855 0.00080 0.01011 0.00875 0.01885 -1.70970 D11 0.37495 0.00144 -0.00810 -0.00334 -0.01106 0.36389 D12 0.03431 0.00017 -0.00376 -0.00731 -0.01018 0.02413 D13 -2.52974 0.00055 -0.00338 -0.00296 -0.00639 -2.53613 D14 -2.98120 0.00082 -0.00132 -0.00200 -0.00300 -2.98420 D15 -2.08343 -0.00040 -0.01236 -0.01554 -0.02737 -2.11080 D16 2.01437 -0.00035 0.00217 -0.00201 0.00036 2.01474 D17 -2.09309 0.00104 -0.01110 -0.00063 -0.01194 -2.10503 D18 -2.54456 0.00131 -0.00904 0.00033 -0.00855 -2.55311 D19 -1.64678 0.00009 -0.02008 -0.01321 -0.03292 -1.67970 D20 2.45102 0.00014 -0.00555 0.00032 -0.00519 2.44583 D21 -3.11959 0.00096 -0.00409 0.00052 -0.00384 -3.12344 D22 2.71213 0.00123 -0.00202 0.00147 -0.00045 2.71168 D23 -2.67328 0.00001 -0.01306 -0.01207 -0.02482 -2.69810 D24 1.42452 0.00006 0.00146 0.00146 0.00291 1.42743 D25 -1.95157 -0.00290 0.00673 -0.01529 -0.00740 -1.95897 D26 0.25402 0.00328 0.07538 0.06762 0.14267 0.39669 D27 -3.01925 0.00155 0.03639 0.02840 0.06458 -2.95467 D28 1.16203 0.00086 0.05038 0.03833 0.08853 1.25056 D29 1.49792 0.00220 0.04527 0.04216 0.08673 1.58464 D30 -3.11929 -0.00035 0.00658 0.00873 0.01552 -3.10377 D31 -0.10937 -0.00209 -0.03241 -0.03050 -0.06258 -0.17195 D32 -2.21127 -0.00278 -0.01842 -0.02056 -0.03862 -2.24989 D33 -1.87539 -0.00144 -0.02352 -0.01673 -0.04043 -1.91582 D34 -1.32131 0.00129 0.03589 0.03504 0.07094 -1.25036 D35 1.68861 -0.00045 -0.00310 -0.00418 -0.00715 1.68146 D36 -0.41329 -0.00114 0.01089 0.00575 0.01680 -0.39649 D37 -0.07741 0.00021 0.00579 0.00959 0.01500 -0.06241 D38 2.54665 -0.00074 0.00069 -0.00187 -0.00141 2.54524 D39 2.99016 -0.00112 0.00175 -0.00146 -0.00054 2.98962 D40 2.12169 0.00028 0.00716 0.01022 0.01686 2.13855 D41 -1.98237 0.00040 -0.00174 0.00063 -0.00156 -1.98393 D42 3.09169 -0.00088 0.00386 -0.00021 0.00407 3.09576 D43 -2.74798 -0.00126 0.00492 0.00019 0.00494 -2.74304 D44 2.66673 0.00014 0.01033 0.01188 0.02234 2.68907 D45 -1.43732 0.00026 0.00144 0.00229 0.00392 -1.43341 D46 2.08128 -0.00141 0.00715 -0.00349 0.00408 2.08535 D47 2.52479 -0.00179 0.00821 -0.00308 0.00494 2.52973 D48 1.65632 -0.00039 0.01362 0.00861 0.02234 1.67866 D49 -2.44773 -0.00027 0.00472 -0.00099 0.00392 -2.44382 D50 1.97186 0.00280 -0.00238 0.01416 0.01171 1.98358 D51 1.64701 -0.00019 0.02032 0.01282 0.03268 1.67969 D52 2.67228 0.00040 0.01125 0.01342 0.02422 2.69650 D53 2.11444 0.00033 0.01058 0.01397 0.02400 2.13844 D54 -2.44154 -0.00028 0.00672 -0.00034 0.00631 -2.43523 D55 -1.41626 0.00032 -0.00236 0.00026 -0.00216 -1.41842 D56 -1.97411 0.00025 -0.00302 0.00081 -0.00237 -1.97648 D57 2.06561 -0.00100 0.01296 0.00165 0.01479 2.08040 D58 3.09089 -0.00040 0.00389 0.00224 0.00632 3.09721 D59 2.53304 -0.00048 0.00323 0.00279 0.00611 2.53915 D60 2.51626 -0.00152 0.01099 -0.00026 0.01067 2.52693 D61 -2.74165 -0.00092 0.00192 0.00033 0.00221 -2.73944 D62 2.98369 -0.00100 0.00126 0.00089 0.00199 2.98568 D63 1.01147 -0.00398 -0.00068 -0.02141 -0.02073 0.99074 D64 -2.68096 -0.00023 -0.01052 -0.01157 -0.02203 -2.70299 D65 -1.66900 0.00051 -0.01408 -0.00730 -0.02135 -1.69035 D66 -2.09950 -0.00036 -0.00651 -0.01178 -0.01776 -2.11726 D67 1.41939 -0.00039 -0.00095 -0.00186 -0.00294 1.41644 D68 2.43134 0.00036 -0.00451 0.00241 -0.00226 2.42908 D69 2.00084 -0.00052 0.00306 -0.00207 0.00133 2.00217 D70 -3.11954 0.00095 -0.00350 0.00102 -0.00272 -3.12226 D71 -2.10758 0.00170 -0.00707 0.00530 -0.00204 -2.10962 D72 -2.53809 0.00083 0.00050 0.00082 0.00155 -2.53654 D73 2.71649 0.00142 -0.00423 0.00132 -0.00270 2.71379 D74 -2.55473 0.00216 -0.00779 0.00559 -0.00202 -2.55675 D75 -2.98524 0.00129 -0.00023 0.00111 0.00157 -2.98366 D76 -1.04129 0.00393 0.00587 0.02174 0.02690 -1.01439 D77 2.39676 -0.00010 -0.00109 0.00198 0.00046 2.39723 D78 -2.38731 0.00013 -0.00329 -0.00362 -0.00599 -2.39330 D79 -3.12456 0.00010 -0.00073 0.00040 -0.00033 -3.12489 D80 3.11993 0.00003 0.00168 0.00100 0.00260 3.12253 D81 -1.66415 0.00025 -0.00052 -0.00460 -0.00384 -1.66800 D82 -2.40140 0.00022 0.00203 -0.00058 0.00181 -2.39959 D83 1.64029 -0.00048 0.00236 0.00406 0.00519 1.64548 D84 3.13940 -0.00025 0.00016 -0.00154 -0.00126 3.13814 D85 2.40215 -0.00028 0.00272 0.00248 0.00440 2.40655 D86 -0.41853 -0.00137 0.00910 0.00541 0.01432 -0.40421 D87 -0.08657 -0.00011 0.00564 0.01035 0.01502 -0.07155 D88 -1.33658 0.00125 0.03124 0.03419 0.06547 -1.27111 D89 1.66626 -0.00064 -0.00999 -0.00595 -0.01570 1.65056 D90 -2.21129 -0.00274 -0.01833 -0.01844 -0.03668 -2.24797 D91 -1.87933 -0.00148 -0.02179 -0.01350 -0.03598 -1.91531 D92 -3.12935 -0.00012 0.00381 0.01033 0.01447 -3.11487 D93 -0.12650 -0.00201 -0.03742 -0.02981 -0.06670 -0.19320 D94 1.17294 0.00077 0.05399 0.03817 0.09175 1.26470 D95 1.50490 0.00202 0.05053 0.04311 0.09245 1.59736 D96 0.25489 0.00339 0.07613 0.06695 0.14290 0.39779 D97 -3.02545 0.00150 0.03490 0.02680 0.06173 -2.96372 D98 0.38909 0.00112 -0.00960 -0.00552 -0.01531 0.37378 D99 0.04557 -0.00026 -0.00377 -0.00913 -0.01257 0.03300 D100 1.32108 -0.00159 -0.03708 -0.03637 -0.07348 1.24760 D101 -1.68166 0.00031 0.00419 0.00394 0.00806 -1.67360 D102 -1.18599 -0.00021 -0.04823 -0.03434 -0.08249 -1.26848 D103 -1.52951 -0.00159 -0.04240 -0.03795 -0.07975 -1.60926 D104 -0.25400 -0.00292 -0.07571 -0.06519 -0.14066 -0.39465 D105 3.02644 -0.00103 -0.03444 -0.02488 -0.05911 2.96733 D106 2.18081 0.00253 0.01880 0.01965 0.03810 2.21891 D107 1.83729 0.00115 0.02463 0.01605 0.04084 1.87813 D108 3.11280 -0.00018 -0.00868 -0.01120 -0.02007 3.09273 D109 0.11006 0.00171 0.03259 0.02911 0.06147 0.17153 Item Value Threshold Converged? Maximum Force 0.014497 0.000450 NO RMS Force 0.002616 0.000300 NO Maximum Displacement 0.123274 0.001800 NO RMS Displacement 0.020248 0.001200 NO Predicted change in Energy=-8.045109D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.364238 -0.176485 0.023735 2 1 0 2.276548 0.386823 0.103179 3 1 0 1.487825 -1.230248 0.149161 4 6 0 -1.048543 -0.202056 0.052640 5 1 0 -1.139385 -1.258161 0.179738 6 1 0 -1.971792 0.337588 0.148587 7 1 0 0.143358 1.522899 0.211438 8 6 0 0.154787 0.446983 0.178003 9 6 0 -1.081284 -0.463647 -2.121710 10 1 0 -2.000907 -1.015773 -2.192367 11 1 0 -1.188346 0.589449 -2.269325 12 6 0 1.330142 -0.467842 -2.156639 13 1 0 1.432525 0.584008 -2.304584 14 1 0 2.245946 -1.022849 -2.232983 15 1 0 0.121018 -2.181544 -2.265627 16 6 0 0.124107 -1.104793 -2.265260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075145 0.000000 3 H 1.068373 1.799754 0.000000 4 C 2.413090 3.377212 2.738551 0.000000 5 H 2.731756 3.792154 2.627537 1.067598 0.000000 6 H 3.377715 4.248868 3.798297 1.073689 1.800080 7 H 2.100878 2.419275 3.064521 2.102691 3.062797 8 C 1.369410 2.123932 2.142644 1.372942 2.140654 9 C 3.265880 4.116851 3.513525 2.190274 2.435424 10 H 4.115789 5.053062 4.207138 2.570835 2.535322 11 H 3.515746 4.204204 4.040083 2.457142 3.068220 12 C 2.200018 2.594786 2.433689 3.257253 3.490247 13 H 2.450323 2.559020 3.052122 3.511424 4.022457 14 H 2.566420 2.728692 2.508460 4.092851 4.163779 15 H 3.287405 4.105369 2.933313 3.265059 2.901907 16 C 2.763907 3.530924 2.775770 2.750037 2.756438 6 7 8 9 10 6 H 0.000000 7 H 2.425442 0.000000 8 C 2.129594 1.076496 0.000000 9 C 2.566950 3.299953 2.765103 0.000000 10 H 2.704164 4.101342 3.522120 1.074962 0.000000 11 H 2.554119 2.966302 2.795303 1.068767 1.800810 12 C 4.106769 3.313502 2.769281 2.411682 3.376002 13 H 4.203349 2.978898 2.795465 2.729516 3.789505 14 H 5.031101 4.108150 3.513716 3.375729 4.247053 15 H 4.068699 4.456371 3.589097 2.101764 2.422180 16 C 3.507123 3.610979 2.894561 1.372823 2.128126 11 12 13 14 15 11 H 0.000000 12 C 2.733742 0.000000 13 H 2.621114 1.067126 0.000000 14 H 3.794099 1.073573 1.802434 0.000000 15 H 3.064776 2.100150 3.061020 2.420528 0.000000 16 C 2.143130 1.368220 2.136716 2.123666 1.076755 16 16 C 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 1.101535 1.180390 -0.249445 2 1 0 1.411144 2.085444 0.241427 3 1 0 0.848303 1.305570 -1.279796 4 6 0 1.027057 -1.231504 -0.264432 5 1 0 0.766343 -1.320639 -1.295862 6 1 0 1.273382 -2.161095 0.213056 7 1 0 1.834940 -0.057334 1.281518 8 6 0 1.421196 -0.037955 0.287896 9 6 0 -1.097551 -1.178655 0.265238 10 1 0 -1.395255 -2.091426 -0.218254 11 1 0 -0.864642 -1.286462 1.302732 12 6 0 -1.039344 1.232300 0.254564 13 1 0 -0.799168 1.333799 1.289345 14 1 0 -1.273118 2.153791 -0.244198 15 1 0 -1.797372 0.038928 -1.298461 16 6 0 -1.413652 0.035328 -0.292406 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5755336 3.7439926 2.3567199 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 229.0502708916 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) = -231.612468312 A.U. after 13 cycles Convg = 0.6070D-08 -V/T = 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009925801 -0.003310930 -0.015537684 2 1 -0.000821638 0.000417240 0.000873025 3 1 -0.003292292 -0.002169725 0.006314052 4 6 -0.009547840 -0.003737812 -0.020070602 5 1 0.002720775 -0.002697406 0.006610139 6 1 0.000352969 0.001096664 0.002534365 7 1 0.000108545 -0.000228698 -0.001025116 8 6 -0.000669713 0.005638264 0.012248325 9 6 -0.009483779 0.003591403 0.019126819 10 1 0.000919157 -0.000568211 -0.001677945 11 1 0.003073981 0.002055747 -0.005691565 12 6 0.010049435 0.003540377 0.016928440 13 1 -0.002437084 0.003006225 -0.005937556 14 1 -0.000022999 -0.000638838 -0.002528382 15 1 0.000085011 0.000362217 0.000428782 16 6 -0.000960330 -0.006356517 -0.012595099 ------------------------------------------------------------------- Cartesian Forces: Max 0.020070602 RMS 0.006984406 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005521890 RMS 0.001234670 Search for a local minimum. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -9.33D-03 DEPred=-8.05D-03 R= 1.16D+00 SS= 1.41D+00 RLast= 7.03D-01 DXNew= 8.4853D-01 2.1076D+00 Trust test= 1.16D+00 RLast= 7.03D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01176 0.01839 0.01885 0.02564 0.02894 Eigenvalues --- 0.03349 0.03790 0.03981 0.04127 0.04284 Eigenvalues --- 0.04478 0.04676 0.04741 0.05376 0.05422 Eigenvalues --- 0.05770 0.05986 0.06315 0.06418 0.06475 Eigenvalues --- 0.07052 0.08072 0.09243 0.09603 0.09831 Eigenvalues --- 0.10842 0.26125 0.26330 0.26630 0.26679 Eigenvalues --- 0.27674 0.28267 0.29256 0.29595 0.32062 Eigenvalues --- 0.32460 0.32976 0.34430 0.36538 0.36539 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-7.69846178D-04 EMin= 1.17557884D-02 Quartic linear search produced a step of 0.80339. Iteration 1 RMS(Cart)= 0.01830442 RMS(Int)= 0.00145086 Iteration 2 RMS(Cart)= 0.00056457 RMS(Int)= 0.00125816 Iteration 3 RMS(Cart)= 0.00000079 RMS(Int)= 0.00125816 Iteration 1 RMS(Cart)= 0.00003101 RMS(Int)= 0.00011943 Iteration 2 RMS(Cart)= 0.00002459 RMS(Int)= 0.00012885 Iteration 3 RMS(Cart)= 0.00001951 RMS(Int)= 0.00014760 Iteration 4 RMS(Cart)= 0.00001547 RMS(Int)= 0.00016731 Iteration 5 RMS(Cart)= 0.00001228 RMS(Int)= 0.00018502 Iteration 6 RMS(Cart)= 0.00000974 RMS(Int)= 0.00020002 Iteration 7 RMS(Cart)= 0.00000772 RMS(Int)= 0.00021240 Iteration 8 RMS(Cart)= 0.00000613 RMS(Int)= 0.00022247 Iteration 9 RMS(Cart)= 0.00000486 RMS(Int)= 0.00023059 Iteration 10 RMS(Cart)= 0.00000386 RMS(Int)= 0.00023711 Iteration 11 RMS(Cart)= 0.00000306 RMS(Int)= 0.00024232 Iteration 12 RMS(Cart)= 0.00000243 RMS(Int)= 0.00024649 Iteration 13 RMS(Cart)= 0.00000192 RMS(Int)= 0.00024980 Iteration 14 RMS(Cart)= 0.00000153 RMS(Int)= 0.00025244 Iteration 15 RMS(Cart)= 0.00000121 RMS(Int)= 0.00025454 Iteration 16 RMS(Cart)= 0.00000096 RMS(Int)= 0.00025621 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03173 0.00051 0.00260 -0.00277 0.00021 2.03194 R2 2.01893 0.00102 0.00408 0.00319 0.00807 2.02701 R3 2.58781 0.00515 0.02209 -0.00486 0.01603 2.60384 R4 4.15743 -0.00297 0.00000 0.00000 -0.00007 4.15736 R5 4.63044 0.00034 0.07239 0.02321 0.09636 4.72680 R6 4.84983 -0.00110 0.04515 0.00596 0.05103 4.90087 R7 5.22303 0.00111 0.05549 -0.00317 0.05121 5.27423 R8 4.90344 -0.00185 0.01719 0.00024 0.01716 4.92060 R9 4.59901 0.00048 0.07814 0.02423 0.10363 4.70263 R10 5.24544 0.00133 0.12798 0.00366 0.13467 5.38011 R11 2.01747 0.00160 0.00610 0.00339 0.01020 2.02767 R12 2.02898 0.00104 0.00477 -0.00194 0.00311 2.03209 R13 2.59448 0.00497 0.02350 -0.00628 0.01554 2.61003 R14 4.13902 -0.00356 -0.00001 0.00000 -0.00006 4.13895 R15 4.85817 -0.00195 0.02521 0.00390 0.02884 4.88701 R16 4.64333 -0.00016 0.06933 0.02122 0.09196 4.73528 R17 5.19682 0.00064 0.08668 -0.00616 0.08000 5.27681 R18 4.60229 0.00034 0.08029 0.02648 0.10729 4.70957 R19 5.20891 0.00145 0.16541 0.00722 0.17499 5.38390 R20 4.85083 -0.00149 0.04693 0.00621 0.05314 4.90397 R21 2.03428 -0.00026 -0.00075 -0.00001 -0.00076 2.03352 R22 5.22529 0.00052 0.05205 -0.00465 0.04638 5.27167 R23 5.28236 0.00086 0.11921 0.00133 0.12343 5.40579 R24 5.23318 0.00095 0.08217 -0.00868 0.07305 5.30624 R25 5.28266 0.00138 0.15223 0.00056 0.15499 5.43766 R26 5.46993 0.00106 0.12153 0.00042 0.12315 5.59308 R27 2.03138 0.00054 0.00216 -0.00201 0.00048 2.03187 R28 2.01968 0.00112 0.00376 0.00341 0.00783 2.02750 R29 2.59426 0.00493 0.02328 -0.00651 0.01580 2.61006 R30 2.01658 0.00167 0.00571 0.00416 0.01035 2.02692 R31 2.02876 0.00095 0.00464 -0.00175 0.00313 2.03189 R32 2.58556 0.00552 0.02694 -0.00848 0.01693 2.60250 R33 2.03477 -0.00036 -0.00076 -0.00037 -0.00113 2.03364 A1 1.99318 0.00201 -0.00540 0.01430 0.00570 1.99889 A2 2.09736 0.00004 -0.00235 -0.00657 -0.01074 2.08662 A3 1.45449 0.00071 0.01381 0.00414 0.01835 1.47284 A4 1.51701 0.00021 0.00902 0.00371 0.01276 1.52976 A5 2.23687 0.00139 0.00745 -0.00048 0.00634 2.24320 A6 2.13885 -0.00274 -0.01712 -0.01109 -0.03376 2.10510 A7 1.99814 0.00224 0.03607 0.01339 0.04984 2.04798 A8 1.30593 0.00200 0.04353 0.01609 0.06076 1.36668 A9 2.15631 0.00044 0.02896 -0.00392 0.02527 2.18158 A10 0.73361 0.00098 -0.00870 0.00093 -0.00843 0.72518 A11 0.83633 0.00073 -0.00833 -0.00378 -0.01323 0.82310 A12 0.81640 0.00121 -0.00319 -0.00418 -0.00791 0.80849 A13 1.99697 0.00176 -0.00617 0.01245 0.00181 1.99878 A14 2.13099 -0.00237 -0.01532 -0.00782 -0.02812 2.10287 A15 1.32774 0.00193 0.04209 0.01539 0.05866 1.38640 A16 2.01121 0.00217 0.03637 0.01417 0.05058 2.06179 A17 2.10354 -0.00022 -0.00293 -0.01016 -0.01514 2.08840 A18 1.48928 0.00062 0.02434 0.00779 0.03244 1.52172 A19 1.44408 0.00115 0.02912 0.00720 0.03675 1.48083 A20 2.22304 0.00166 0.01858 0.00352 0.02164 2.24468 A21 2.15802 0.00052 0.01564 -0.00136 0.01430 2.17232 A22 0.73125 0.00097 -0.00722 0.00189 -0.00614 0.72512 A23 0.82034 0.00109 -0.00642 -0.00325 -0.01027 0.81007 A24 0.84131 0.00054 -0.01377 -0.00382 -0.01858 0.82272 A25 2.15145 0.00031 -0.00131 -0.00778 -0.01191 2.13954 A26 2.05772 -0.00028 -0.00399 0.00365 -0.00093 2.05679 A27 1.72256 0.00064 -0.02649 -0.00224 -0.02956 1.69299 A28 1.92724 -0.00014 -0.04120 -0.00535 -0.04714 1.88011 A29 2.05557 -0.00020 -0.00368 0.00402 0.00001 2.05558 A30 1.71009 0.00058 -0.01434 -0.00361 -0.01863 1.69146 A31 1.92058 -0.00005 -0.02920 -0.00606 -0.03576 1.88481 A32 1.92862 -0.00004 -0.00261 -0.00236 -0.00496 1.92366 A33 1.54194 -0.00021 0.00319 -0.00310 0.00064 1.54259 A34 1.93999 -0.00010 -0.00614 -0.00255 -0.00865 1.93134 A35 1.55424 -0.00035 0.00150 -0.00369 -0.00169 1.55255 A36 2.16750 0.00028 -0.01390 -0.00223 -0.01610 2.15140 A37 0.90177 0.00188 -0.00352 -0.00352 -0.00807 0.89370 A38 1.02612 0.00119 -0.01352 -0.00727 -0.02162 1.00451 A39 1.02707 0.00103 -0.01465 -0.00802 -0.02345 1.00361 A40 0.97593 0.00021 -0.02081 -0.01402 -0.03500 0.94093 A41 0.77162 0.00039 -0.01768 -0.00294 -0.02128 0.75034 A42 0.76917 0.00061 -0.01837 -0.00248 -0.02127 0.74790 A43 0.73441 0.00106 -0.00946 0.00101 -0.00921 0.72520 A44 0.83950 0.00065 -0.00916 -0.00367 -0.01405 0.82545 A45 1.44461 0.00096 0.01774 0.00585 0.02423 1.46883 A46 2.03709 0.00210 0.03099 0.01090 0.04221 2.07930 A47 0.81853 0.00116 -0.00392 -0.00402 -0.00851 0.81002 A48 1.49239 0.00048 0.01444 0.00670 0.02120 1.51359 A49 1.34882 0.00178 0.03894 0.01328 0.05339 1.40221 A50 2.14464 0.00066 0.03036 -0.00237 0.02811 2.17274 A51 2.22213 0.00156 0.01176 0.00209 0.01327 2.23540 A52 1.99469 0.00187 -0.00503 0.01383 0.00515 1.99984 A53 2.09949 -0.00019 -0.00305 -0.00796 -0.01328 2.08622 A54 2.13376 -0.00249 -0.01760 -0.01003 -0.03295 2.10080 A55 0.72938 0.00094 -0.00662 0.00210 -0.00534 0.72403 A56 0.81176 0.00113 -0.00518 -0.00219 -0.00798 0.80377 A57 1.32955 0.00164 0.03848 0.01375 0.05326 1.38280 A58 1.49179 0.00050 0.02196 0.00621 0.02845 1.52024 A59 2.14596 0.00039 0.01743 0.00037 0.01776 2.16373 A60 0.83960 0.00043 -0.01388 -0.00356 -0.01849 0.82111 A61 2.01964 0.00187 0.03220 0.01246 0.04456 2.06420 A62 1.42038 0.00125 0.02910 0.00850 0.03802 1.45840 A63 2.20531 0.00161 0.01771 0.00417 0.02139 2.22670 A64 2.00189 0.00161 -0.00558 0.01059 0.00121 2.00311 A65 2.13227 -0.00226 -0.01511 -0.00713 -0.02678 2.10549 A66 2.10089 -0.00001 -0.00176 -0.00867 -0.01245 2.08844 A67 0.90592 0.00182 -0.00509 -0.00327 -0.00935 0.89657 A68 1.03533 0.00104 -0.01619 -0.00797 -0.02492 1.01040 A69 1.72188 0.00045 -0.02824 -0.00244 -0.03141 1.69046 A70 1.91499 0.00010 -0.00165 -0.00168 -0.00348 1.91151 A71 1.03700 0.00091 -0.01683 -0.00861 -0.02617 1.01083 A72 0.98980 -0.00001 -0.02423 -0.01549 -0.03969 0.95011 A73 0.77391 0.00034 -0.01846 -0.00306 -0.02218 0.75173 A74 1.94070 -0.00041 -0.04434 -0.00674 -0.05162 1.88908 A75 1.52729 -0.00006 0.00391 -0.00258 0.00190 1.52919 A76 1.72757 0.00055 -0.01759 -0.00411 -0.02221 1.70536 A77 1.90427 0.00009 -0.00421 0.00010 -0.00422 1.90005 A78 0.77556 0.00047 -0.02015 -0.00282 -0.02335 0.75221 A79 1.93856 -0.00016 -0.03323 -0.00743 -0.04096 1.89759 A80 1.51411 -0.00016 0.00387 -0.00059 0.00377 1.51788 A81 2.13698 0.00043 -0.01245 0.00026 -0.01225 2.12473 A82 2.15105 0.00024 -0.00170 -0.00749 -0.01214 2.13891 A83 2.05392 -0.00020 -0.00513 0.00473 -0.00103 2.05289 A84 2.05792 -0.00021 -0.00301 0.00268 -0.00078 2.05714 D1 3.10875 0.00003 -0.01345 0.00214 -0.01144 3.09731 D2 0.17717 0.00099 0.04934 0.00218 0.05078 0.22796 D3 2.25077 0.00125 0.02532 -0.00055 0.02447 2.27523 D4 1.91100 0.00053 0.02602 -0.00312 0.02349 1.93449 D5 -0.39951 -0.00181 -0.11481 -0.00597 -0.11814 -0.51765 D6 2.95209 -0.00085 -0.05202 -0.00592 -0.05592 2.89618 D7 -1.25750 -0.00059 -0.07605 -0.00866 -0.08223 -1.33973 D8 -1.59726 -0.00131 -0.07534 -0.01123 -0.08321 -1.68047 D9 1.22188 -0.00067 -0.04765 0.00580 -0.04166 1.18023 D10 -1.70970 0.00029 0.01514 0.00585 0.02057 -1.68913 D11 0.36389 0.00055 -0.00889 0.00312 -0.00575 0.35814 D12 0.02413 -0.00017 -0.00818 0.00055 -0.00672 0.01741 D13 -2.53613 0.00047 -0.00513 0.00305 -0.00217 -2.53830 D14 -2.98420 0.00028 -0.00241 -0.00147 -0.00344 -2.98765 D15 -2.11080 0.00004 -0.02199 0.00585 -0.01581 -2.12660 D16 2.01474 -0.00001 0.00029 0.00245 0.00289 2.01763 D17 -2.10503 0.00082 -0.00959 0.00727 -0.00284 -2.10788 D18 -2.55311 0.00064 -0.00687 0.00274 -0.00411 -2.55722 D19 -1.67970 0.00040 -0.02644 0.01007 -0.01648 -1.69618 D20 2.44583 0.00035 -0.00417 0.00667 0.00222 2.44806 D21 -3.12344 0.00038 -0.00309 0.00183 -0.00165 -3.12509 D22 2.71168 0.00020 -0.00037 -0.00270 -0.00292 2.70875 D23 -2.69810 -0.00004 -0.01994 0.00463 -0.01529 -2.71339 D24 1.42743 -0.00009 0.00234 0.00123 0.00341 1.43084 D25 -1.95897 -0.00188 -0.00595 -0.01699 -0.02185 -1.98082 D26 0.39669 0.00199 0.11462 0.00894 0.12143 0.51812 D27 -2.95467 0.00103 0.05188 0.00885 0.05914 -2.89554 D28 1.25056 0.00084 0.07113 0.01259 0.08208 1.33264 D29 1.58464 0.00158 0.06967 0.01513 0.08228 1.66692 D30 -3.10377 -0.00045 0.01247 -0.00718 0.00557 -3.09820 D31 -0.17195 -0.00142 -0.05027 -0.00727 -0.05672 -0.22867 D32 -2.24989 -0.00160 -0.03103 -0.00353 -0.03378 -2.28368 D33 -1.91582 -0.00086 -0.03248 -0.00099 -0.03359 -1.94940 D34 -1.25036 0.00068 0.05699 -0.00579 0.05116 -1.19921 D35 1.68146 -0.00029 -0.00575 -0.00587 -0.01113 1.67033 D36 -0.39649 -0.00047 0.01350 -0.00214 0.01181 -0.38468 D37 -0.06241 0.00026 0.01205 0.00040 0.01201 -0.05041 D38 2.54524 -0.00053 -0.00113 -0.00520 -0.00653 2.53871 D39 2.98962 -0.00043 -0.00043 -0.00031 -0.00165 2.98797 D40 2.13855 -0.00018 0.01354 -0.00906 0.00407 2.14262 D41 -1.98393 -0.00010 -0.00126 -0.00811 -0.00981 -1.99374 D42 3.09576 -0.00027 0.00327 -0.00001 0.00380 3.09956 D43 -2.74304 -0.00016 0.00397 0.00488 0.00868 -2.73436 D44 2.68907 0.00008 0.01795 -0.00387 0.01440 2.70347 D45 -1.43341 0.00017 0.00315 -0.00293 0.00052 -1.43289 D46 2.08535 -0.00087 0.00327 -0.00634 -0.00233 2.08303 D47 2.52973 -0.00077 0.00397 -0.00145 0.00256 2.53229 D48 1.67866 -0.00052 0.01795 -0.01020 0.00827 1.68694 D49 -2.44382 -0.00044 0.00315 -0.00925 -0.00561 -2.44943 D50 1.98358 0.00166 0.00941 0.01173 0.02130 2.00488 D51 1.67969 -0.00049 0.02626 -0.01043 0.01586 1.69555 D52 2.69650 0.00014 0.01945 -0.00505 0.01424 2.71074 D53 2.13844 -0.00015 0.01928 -0.00873 0.01018 2.14863 D54 -2.43523 -0.00048 0.00507 -0.00850 -0.00316 -2.43839 D55 -1.41842 0.00016 -0.00174 -0.00313 -0.00477 -1.42320 D56 -1.97648 -0.00014 -0.00191 -0.00681 -0.00883 -1.98531 D57 2.08040 -0.00080 0.01188 -0.00614 0.00620 2.08660 D58 3.09721 -0.00016 0.00508 -0.00076 0.00459 3.10179 D59 2.53915 -0.00046 0.00491 -0.00444 0.00053 2.53968 D60 2.52693 -0.00070 0.00857 -0.00152 0.00716 2.53409 D61 -2.73944 -0.00006 0.00177 0.00386 0.00554 -2.73390 D62 2.98568 -0.00036 0.00160 0.00018 0.00148 2.98716 D63 0.99074 -0.00240 -0.01665 -0.01597 -0.03163 0.95910 D64 -2.70299 -0.00005 -0.01770 0.00550 -0.01238 -2.71537 D65 -1.69035 0.00055 -0.01715 0.01155 -0.00603 -1.69638 D66 -2.11726 0.00005 -0.01427 0.00683 -0.00705 -2.12431 D67 1.41644 -0.00010 -0.00237 0.00397 0.00132 1.41776 D68 2.42908 0.00050 -0.00182 0.01002 0.00767 2.43675 D69 2.00217 0.00000 0.00107 0.00530 0.00665 2.00882 D70 -3.12226 0.00039 -0.00219 0.00188 -0.00072 -3.12299 D71 -2.10962 0.00100 -0.00164 0.00793 0.00562 -2.10400 D72 -2.53654 0.00050 0.00124 0.00321 0.00460 -2.53193 D73 2.71379 0.00029 -0.00217 -0.00278 -0.00476 2.70903 D74 -2.55675 0.00089 -0.00162 0.00328 0.00158 -2.55517 D75 -2.98366 0.00039 0.00126 -0.00145 0.00057 -2.98310 D76 -1.01439 0.00216 0.02161 0.01411 0.03535 -0.97904 D77 2.39723 0.00040 0.00037 0.01098 0.01111 2.40833 D78 -2.39330 -0.00039 -0.00481 -0.01000 -0.01421 -2.40752 D79 -3.12489 0.00000 -0.00027 -0.00202 -0.00227 -3.12716 D80 3.12253 0.00007 0.00209 0.00162 0.00369 3.12622 D81 -1.66800 -0.00072 -0.00309 -0.01936 -0.02163 -1.68962 D82 -2.39959 -0.00033 0.00145 -0.01138 -0.00968 -2.40927 D83 1.64548 0.00065 0.00417 0.02059 0.02402 1.66950 D84 3.13814 -0.00013 -0.00101 -0.00039 -0.00130 3.13684 D85 2.40655 0.00025 0.00353 0.00758 0.01065 2.41719 D86 -0.40421 -0.00049 0.01150 -0.00036 0.01130 -0.39291 D87 -0.07155 0.00025 0.01207 0.00298 0.01403 -0.05752 D88 -1.27111 0.00078 0.05260 -0.00196 0.05048 -1.22064 D89 1.65056 -0.00016 -0.01261 -0.00192 -0.01398 1.63658 D90 -2.24797 -0.00154 -0.02947 -0.00143 -0.03036 -2.27833 D91 -1.91531 -0.00081 -0.02890 0.00192 -0.02763 -1.94294 D92 -3.11487 -0.00028 0.01163 -0.00302 0.00882 -3.10605 D93 -0.19320 -0.00122 -0.05359 -0.00298 -0.05564 -0.24884 D94 1.26470 0.00067 0.07371 0.00918 0.08057 1.34526 D95 1.59736 0.00140 0.07428 0.01252 0.08330 1.68065 D96 0.39779 0.00193 0.11481 0.00758 0.11975 0.51754 D97 -2.96372 0.00099 0.04959 0.00762 0.05528 -2.90844 D98 0.37378 0.00050 -0.01230 0.00344 -0.00938 0.36440 D99 0.03300 -0.00027 -0.01010 0.00104 -0.00864 0.02436 D100 1.24760 -0.00082 -0.05903 0.00517 -0.05378 1.19382 D101 -1.67360 0.00012 0.00648 0.00489 0.01086 -1.66273 D102 -1.26848 -0.00043 -0.06627 -0.01070 -0.07549 -1.34397 D103 -1.60926 -0.00121 -0.06407 -0.01310 -0.07476 -1.68402 D104 -0.39465 -0.00176 -0.11300 -0.00897 -0.11990 -0.51455 D105 2.96733 -0.00082 -0.04749 -0.00925 -0.05525 2.91208 D106 2.21891 0.00152 0.03061 0.00536 0.03524 2.25414 D107 1.87813 0.00074 0.03281 0.00295 0.03597 1.91410 D108 3.09273 0.00019 -0.01612 0.00708 -0.00917 3.08357 D109 0.17153 0.00113 0.04939 0.00681 0.05548 0.22701 Item Value Threshold Converged? Maximum Force 0.004717 0.000450 NO RMS Force 0.001032 0.000300 NO Maximum Displacement 0.123564 0.001800 NO RMS Displacement 0.018543 0.001200 NO Predicted change in Energy=-2.408233D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.362282 -0.177633 0.020462 2 1 0 2.272679 0.386558 0.115564 3 1 0 1.468570 -1.228915 0.205064 4 6 0 -1.057270 -0.201482 0.056655 5 1 0 -1.136310 -1.254836 0.245126 6 1 0 -1.975692 0.344107 0.179858 7 1 0 0.140533 1.525309 0.241895 8 6 0 0.150684 0.449646 0.213176 9 6 0 -1.079876 -0.464185 -2.117656 10 1 0 -1.995876 -1.019628 -2.209962 11 1 0 -1.172123 0.585505 -2.319583 12 6 0 1.338666 -0.466752 -2.160311 13 1 0 1.428677 0.582963 -2.361483 14 1 0 2.251727 -1.025132 -2.263502 15 1 0 0.125470 -2.183663 -2.303600 16 6 0 0.128092 -1.107511 -2.303717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075258 0.000000 3 H 1.072645 1.806752 0.000000 4 C 2.419940 3.381985 2.730844 0.000000 5 H 2.730165 3.785785 2.605317 1.072997 0.000000 6 H 3.382262 4.249070 3.786552 1.075335 1.807053 7 H 2.107538 2.420487 3.057905 2.109705 3.059338 8 C 1.377893 2.125176 2.134117 1.381166 2.136033 9 C 3.258496 4.117118 3.531914 2.190240 2.492198 10 H 4.118370 5.060236 4.228302 2.586097 2.611825 11 H 3.532903 4.223290 4.079120 2.505803 3.156876 12 C 2.199981 2.603867 2.488526 3.275029 3.540157 13 H 2.501316 2.624248 3.141919 3.555655 4.092808 14 H 2.593426 2.766453 2.597822 4.124438 4.221939 15 H 3.309853 4.131452 3.001476 3.301321 2.991790 16 C 2.791005 3.561519 2.847034 2.792369 2.849037 6 7 8 9 10 6 H 0.000000 7 H 2.424355 0.000000 8 C 2.129255 1.076094 0.000000 9 C 2.595071 3.318880 2.789649 0.000000 10 H 2.751621 4.129474 3.555008 1.075218 0.000000 11 H 2.636513 3.027782 2.860619 1.072909 1.807495 12 C 4.137494 3.342816 2.807940 2.418920 3.380430 13 H 4.255020 3.053671 2.877483 2.729251 3.784022 14 H 5.071085 4.151976 3.566972 3.381644 4.247944 15 H 4.119717 4.498471 3.642679 2.108089 2.421539 16 C 3.563880 3.662244 2.959729 1.381185 2.127852 11 12 13 14 15 11 H 0.000000 12 C 2.727027 0.000000 13 H 2.601139 1.072601 0.000000 14 H 3.784184 1.075229 1.809139 0.000000 15 H 3.058152 2.107169 3.058744 2.421729 0.000000 16 C 2.134740 1.377181 2.133673 2.125613 1.076155 16 16 C 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 1.037259 1.233512 -0.245083 2 1 0 1.311326 2.152615 0.241038 3 1 0 0.841156 1.326632 -1.295530 4 6 0 1.095516 -1.185703 -0.255827 5 1 0 0.904816 -1.277879 -1.307711 6 1 0 1.414113 -2.095166 0.221374 7 1 0 1.856662 0.038005 1.284968 8 6 0 1.453498 0.032705 0.287267 9 6 0 -1.032881 -1.231913 0.258899 10 1 0 -1.301195 -2.156470 -0.219949 11 1 0 -0.853754 -1.311175 1.313776 12 6 0 -1.106414 1.185860 0.247168 13 1 0 -0.929034 1.288838 1.299976 14 1 0 -1.410665 2.089964 -0.248962 15 1 0 -1.824599 -0.052716 -1.298892 16 6 0 -1.448449 -0.034902 -0.290773 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5642328 3.6553701 2.3178256 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 227.6174822808 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) = -231.615065270 A.U. after 11 cycles Convg = 0.6550D-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 0.003578236 -0.003202626 -0.008231882 2 1 -0.000235136 -0.000370320 -0.000191016 3 1 -0.001322095 -0.000127724 0.000357151 4 6 -0.003372009 -0.003637554 -0.012567336 5 1 0.001273059 0.000077724 0.000423803 6 1 0.000478235 -0.000255223 0.000203162 7 1 -0.000036791 0.000123420 -0.001074064 8 6 0.000238763 0.001850982 -0.001717268 9 6 -0.003605772 0.003082032 0.011436898 10 1 0.000281545 0.000384008 -0.000247312 11 1 0.001095653 0.000169809 0.000016405 12 6 0.003445219 0.003193631 0.009855035 13 1 -0.001154920 0.000162611 -0.000144601 14 1 -0.000318465 0.000579159 -0.000434664 15 1 0.000211586 -0.000121759 0.000361488 16 6 -0.000557108 -0.001908168 0.001954201 ------------------------------------------------------------------- Cartesian Forces: Max 0.012567336 RMS 0.003443617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002794931 RMS 0.000619397 Search for a local minimum. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 DE= -2.60D-03 DEPred=-2.41D-03 R= 1.08D+00 SS= 1.41D+00 RLast= 6.20D-01 DXNew= 1.4270D+00 1.8593D+00 Trust test= 1.08D+00 RLast= 6.20D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01232 0.01805 0.01858 0.02493 0.02753 Eigenvalues --- 0.03317 0.03785 0.04022 0.04106 0.04331 Eigenvalues --- 0.04370 0.04658 0.04765 0.05466 0.05483 Eigenvalues --- 0.05749 0.06001 0.06311 0.06539 0.06611 Eigenvalues --- 0.07176 0.08003 0.09386 0.09724 0.09786 Eigenvalues --- 0.10880 0.26000 0.26272 0.26357 0.26424 Eigenvalues --- 0.27572 0.27999 0.29052 0.29114 0.31986 Eigenvalues --- 0.32407 0.33017 0.33548 0.36539 0.36541 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.06589048D-04 EMin= 1.23211211D-02 Quartic linear search produced a step of -0.00402. Iteration 1 RMS(Cart)= 0.00269174 RMS(Int)= 0.00001810 Iteration 2 RMS(Cart)= 0.00000653 RMS(Int)= 0.00001304 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001304 Iteration 1 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000129 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03194 0.00042 0.00000 -0.00094 -0.00094 2.03100 R2 2.02701 0.00008 -0.00003 -0.00026 -0.00028 2.02673 R3 2.60384 0.00208 -0.00006 0.00436 0.00433 2.60817 R4 4.15736 -0.00220 0.00000 0.00000 0.00002 4.15739 R5 4.72680 -0.00072 -0.00039 0.00496 0.00460 4.73140 R6 4.90087 -0.00146 -0.00021 -0.00136 -0.00155 4.89931 R7 5.27423 -0.00058 -0.00021 -0.00103 -0.00124 5.27299 R8 4.92060 -0.00153 -0.00007 -0.00290 -0.00296 4.91764 R9 4.70263 -0.00064 -0.00042 0.00570 0.00528 4.70792 R10 5.38011 -0.00028 -0.00054 -0.00609 -0.00667 5.37345 R11 2.02767 0.00015 -0.00004 -0.00018 -0.00021 2.02746 R12 2.03209 0.00049 -0.00001 -0.00085 -0.00086 2.03123 R13 2.61003 0.00219 -0.00006 0.00464 0.00460 2.61462 R14 4.13895 -0.00279 0.00000 0.00000 0.00002 4.13898 R15 4.88701 -0.00176 -0.00012 -0.00015 -0.00025 4.88676 R16 4.73528 -0.00115 -0.00037 0.00324 0.00288 4.73816 R17 5.27681 -0.00123 -0.00032 -0.00797 -0.00830 5.26852 R18 4.70957 -0.00092 -0.00043 0.00641 0.00600 4.71557 R19 5.38390 -0.00061 -0.00070 -0.01018 -0.01091 5.37299 R20 4.90397 -0.00190 -0.00021 -0.00207 -0.00227 4.90170 R21 2.03352 0.00010 0.00000 0.00023 0.00024 2.03376 R22 5.27167 -0.00091 -0.00019 -0.00138 -0.00157 5.27010 R23 5.40579 -0.00050 -0.00050 -0.00760 -0.00813 5.39766 R24 5.30624 -0.00103 -0.00029 -0.00927 -0.00958 5.29666 R25 5.43766 -0.00067 -0.00062 -0.01458 -0.01523 5.42242 R26 5.59308 -0.00109 -0.00050 -0.00915 -0.00965 5.58342 R27 2.03187 0.00049 0.00000 -0.00092 -0.00092 2.03095 R28 2.02750 0.00026 -0.00003 -0.00028 -0.00031 2.02720 R29 2.61006 0.00215 -0.00006 0.00419 0.00415 2.61421 R30 2.02692 0.00016 -0.00004 -0.00007 -0.00010 2.02682 R31 2.03189 0.00032 -0.00001 -0.00082 -0.00084 2.03105 R32 2.60250 0.00220 -0.00007 0.00491 0.00487 2.60736 R33 2.03364 0.00012 0.00000 0.00029 0.00029 2.03393 A1 1.99889 0.00059 -0.00002 0.00572 0.00571 2.00460 A2 2.08662 0.00003 0.00004 0.00086 0.00089 2.08752 A3 1.47284 0.00030 -0.00007 0.00205 0.00198 1.47482 A4 1.52976 0.00004 -0.00005 -0.00278 -0.00284 1.52693 A5 2.24320 0.00068 -0.00003 0.00014 0.00012 2.24332 A6 2.10510 -0.00091 0.00014 -0.00449 -0.00434 2.10075 A7 2.04798 0.00094 -0.00020 0.00399 0.00373 2.05171 A8 1.36668 0.00085 -0.00024 0.00661 0.00637 1.37305 A9 2.18158 -0.00002 -0.00010 -0.00582 -0.00594 2.17564 A10 0.72518 0.00038 0.00003 0.00060 0.00063 0.72581 A11 0.82310 0.00038 0.00005 -0.00031 -0.00026 0.82284 A12 0.80849 0.00063 0.00003 0.00107 0.00111 0.80960 A13 1.99878 0.00053 -0.00001 0.00475 0.00475 2.00353 A14 2.10287 -0.00092 0.00011 -0.00426 -0.00413 2.09875 A15 1.38640 0.00090 -0.00024 0.00623 0.00600 1.39239 A16 2.06179 0.00111 -0.00020 0.00424 0.00400 2.06579 A17 2.08840 -0.00012 0.00006 -0.00061 -0.00055 2.08785 A18 1.52172 0.00011 -0.00013 -0.00160 -0.00174 1.51999 A19 1.48083 0.00033 -0.00015 0.00218 0.00203 1.48286 A20 2.24468 0.00082 -0.00009 0.00141 0.00132 2.24600 A21 2.17232 0.00032 -0.00006 -0.00225 -0.00232 2.16999 A22 0.72512 0.00049 0.00002 0.00082 0.00084 0.72596 A23 0.81007 0.00073 0.00004 0.00169 0.00174 0.81181 A24 0.82272 0.00048 0.00007 0.00037 0.00044 0.82317 A25 2.13954 0.00009 0.00005 -0.00259 -0.00257 2.13697 A26 2.05679 -0.00008 0.00000 0.00210 0.00212 2.05891 A27 1.69299 0.00056 0.00012 0.00399 0.00411 1.69710 A28 1.88011 0.00033 0.00019 0.00334 0.00354 1.88364 A29 2.05558 -0.00007 0.00000 0.00171 0.00171 2.05729 A30 1.69146 0.00031 0.00007 0.00159 0.00167 1.69314 A31 1.88481 0.00007 0.00014 0.00080 0.00095 1.88577 A32 1.92366 -0.00015 0.00002 -0.00260 -0.00258 1.92108 A33 1.54259 -0.00023 0.00000 -0.00288 -0.00289 1.53970 A34 1.93134 -0.00015 0.00003 -0.00247 -0.00244 1.92889 A35 1.55255 -0.00023 0.00001 -0.00335 -0.00335 1.54920 A36 2.15140 0.00008 0.00006 -0.00083 -0.00077 2.15063 A37 0.89370 0.00100 0.00003 0.00209 0.00213 0.89582 A38 1.00451 0.00071 0.00009 0.00013 0.00021 1.00472 A39 1.00361 0.00070 0.00009 -0.00002 0.00008 1.00369 A40 0.94093 0.00040 0.00014 -0.00270 -0.00256 0.93837 A41 0.75034 0.00036 0.00009 0.00092 0.00102 0.75135 A42 0.74790 0.00037 0.00009 0.00155 0.00164 0.74954 A43 0.72520 0.00048 0.00004 0.00072 0.00075 0.72595 A44 0.82545 0.00039 0.00006 -0.00041 -0.00035 0.82510 A45 1.46883 0.00046 -0.00010 0.00339 0.00330 1.47213 A46 2.07930 0.00091 -0.00017 0.00219 0.00197 2.08127 A47 0.81002 0.00070 0.00003 0.00087 0.00091 0.81093 A48 1.51359 0.00018 -0.00009 -0.00067 -0.00075 1.51284 A49 1.40221 0.00072 -0.00021 0.00450 0.00428 1.40649 A50 2.17274 0.00018 -0.00011 -0.00514 -0.00526 2.16748 A51 2.23540 0.00086 -0.00005 0.00169 0.00163 2.23703 A52 1.99984 0.00046 -0.00002 0.00517 0.00515 2.00500 A53 2.08622 -0.00006 0.00005 0.00089 0.00095 2.08717 A54 2.10080 -0.00082 0.00013 -0.00443 -0.00429 2.09651 A55 0.72403 0.00042 0.00002 0.00106 0.00108 0.72512 A56 0.80377 0.00069 0.00003 0.00201 0.00204 0.80582 A57 1.38280 0.00072 -0.00021 0.00550 0.00530 1.38810 A58 1.52024 0.00009 -0.00011 -0.00206 -0.00217 1.51807 A59 2.16373 0.00020 -0.00007 -0.00172 -0.00182 2.16191 A60 0.82111 0.00036 0.00007 0.00043 0.00051 0.82162 A61 2.06420 0.00086 -0.00018 0.00345 0.00323 2.06743 A62 1.45840 0.00043 -0.00015 0.00354 0.00340 1.46180 A63 2.22670 0.00078 -0.00009 0.00223 0.00214 2.22884 A64 2.00311 0.00044 0.00000 0.00406 0.00406 2.00717 A65 2.10549 -0.00078 0.00011 -0.00436 -0.00424 2.10124 A66 2.08844 -0.00003 0.00005 0.00029 0.00035 2.08879 A67 0.89657 0.00098 0.00004 0.00180 0.00184 0.89841 A68 1.01040 0.00063 0.00010 -0.00058 -0.00049 1.00992 A69 1.69046 0.00040 0.00013 0.00388 0.00401 1.69447 A70 1.91151 -0.00004 0.00001 -0.00179 -0.00178 1.90972 A71 1.01083 0.00063 0.00011 -0.00059 -0.00048 1.01034 A72 0.95011 0.00027 0.00016 -0.00365 -0.00350 0.94662 A73 0.75173 0.00029 0.00009 0.00086 0.00096 0.75269 A74 1.88908 0.00010 0.00021 0.00237 0.00258 1.89166 A75 1.52919 -0.00009 -0.00001 -0.00207 -0.00208 1.52711 A76 1.70536 0.00038 0.00009 0.00099 0.00108 1.70644 A77 1.90005 0.00001 0.00002 -0.00017 -0.00016 1.89990 A78 0.75221 0.00033 0.00009 0.00123 0.00133 0.75354 A79 1.89759 0.00011 0.00016 -0.00003 0.00014 1.89773 A80 1.51788 -0.00007 -0.00002 -0.00078 -0.00080 1.51708 A81 2.12473 0.00022 0.00005 0.00122 0.00127 2.12600 A82 2.13891 0.00008 0.00005 -0.00213 -0.00210 2.13681 A83 2.05289 -0.00004 0.00000 0.00247 0.00248 2.05536 A84 2.05714 -0.00008 0.00000 0.00110 0.00110 2.05824 D1 3.09731 0.00010 0.00005 0.00362 0.00364 3.10095 D2 0.22796 0.00035 -0.00020 -0.00188 -0.00209 0.22587 D3 2.27523 0.00051 -0.00010 -0.00151 -0.00161 2.27362 D4 1.93449 0.00023 -0.00009 -0.00257 -0.00267 1.93183 D5 -0.51765 -0.00043 0.00048 0.01017 0.01061 -0.50705 D6 2.89618 -0.00017 0.00022 0.00468 0.00488 2.90106 D7 -1.33973 -0.00002 0.00033 0.00504 0.00536 -1.33438 D8 -1.68047 -0.00029 0.00033 0.00399 0.00430 -1.67617 D9 1.18023 0.00003 0.00017 0.01193 0.01206 1.19229 D10 -1.68913 0.00028 -0.00008 0.00643 0.00634 -1.68279 D11 0.35814 0.00044 0.00002 0.00680 0.00682 0.36496 D12 0.01741 0.00016 0.00003 0.00574 0.00576 0.02316 D13 -2.53830 0.00022 0.00001 -0.00147 -0.00147 -2.53977 D14 -2.98765 0.00024 0.00001 -0.00301 -0.00300 -2.99064 D15 -2.12660 0.00009 0.00006 0.00102 0.00109 -2.12552 D16 2.01763 -0.00005 -0.00001 -0.00302 -0.00303 2.01460 D17 -2.10788 0.00029 0.00001 0.00527 0.00527 -2.10261 D18 -2.55722 0.00031 0.00002 0.00373 0.00374 -2.55348 D19 -1.69618 0.00016 0.00007 0.00776 0.00782 -1.68835 D20 2.44806 0.00002 -0.00001 0.00372 0.00371 2.45176 D21 -3.12509 0.00026 0.00001 0.00475 0.00476 -3.12033 D22 2.70875 0.00028 0.00001 0.00321 0.00323 2.71198 D23 -2.71339 0.00013 0.00006 0.00724 0.00731 -2.70608 D24 1.43084 -0.00001 -0.00001 0.00320 0.00319 1.43404 D25 -1.98082 -0.00067 0.00009 -0.00907 -0.00898 -1.98981 D26 0.51812 0.00062 -0.00049 -0.00830 -0.00877 0.50934 D27 -2.89554 0.00037 -0.00024 -0.00275 -0.00299 -2.89852 D28 1.33264 0.00037 -0.00033 -0.00153 -0.00186 1.33078 D29 1.66692 0.00063 -0.00033 0.00011 -0.00022 1.66670 D30 -3.09820 -0.00046 -0.00002 -0.00733 -0.00733 -3.10554 D31 -0.22867 -0.00072 0.00023 -0.00177 -0.00155 -0.23022 D32 -2.28368 -0.00072 0.00014 -0.00055 -0.00042 -2.28409 D33 -1.94940 -0.00046 0.00014 0.00109 0.00123 -1.94818 D34 -1.19921 -0.00014 -0.00021 -0.01213 -0.01232 -1.21152 D35 1.67033 -0.00040 0.00004 -0.00657 -0.00653 1.66380 D36 -0.38468 -0.00040 -0.00005 -0.00535 -0.00540 -0.39008 D37 -0.05041 -0.00014 -0.00005 -0.00371 -0.00376 -0.05417 D38 2.53871 -0.00022 0.00003 0.00195 0.00198 2.54069 D39 2.98797 -0.00029 0.00001 0.00299 0.00300 2.99097 D40 2.14262 -0.00018 -0.00002 -0.00153 -0.00155 2.14107 D41 -1.99374 -0.00008 0.00004 0.00013 0.00017 -1.99358 D42 3.09956 -0.00013 -0.00002 -0.00258 -0.00260 3.09697 D43 -2.73436 -0.00021 -0.00003 -0.00154 -0.00158 -2.73594 D44 2.70347 -0.00010 -0.00006 -0.00607 -0.00613 2.69734 D45 -1.43289 0.00000 0.00000 -0.00441 -0.00442 -1.43730 D46 2.08303 -0.00022 0.00001 -0.00274 -0.00272 2.08030 D47 2.53229 -0.00030 -0.00001 -0.00170 -0.00171 2.53058 D48 1.68694 -0.00019 -0.00003 -0.00622 -0.00625 1.68068 D49 -2.44943 -0.00008 0.00002 -0.00456 -0.00454 -2.45397 D50 2.00488 0.00057 -0.00009 0.00552 0.00544 2.01032 D51 1.69555 -0.00028 -0.00006 -0.00831 -0.00837 1.68717 D52 2.71074 -0.00013 -0.00006 -0.00746 -0.00753 2.70321 D53 2.14863 -0.00021 -0.00004 -0.00276 -0.00281 2.14582 D54 -2.43839 -0.00014 0.00001 -0.00485 -0.00484 -2.44323 D55 -1.42320 0.00001 0.00002 -0.00400 -0.00400 -1.42719 D56 -1.98531 -0.00007 0.00004 0.00069 0.00073 -1.98459 D57 2.08660 -0.00028 -0.00002 -0.00405 -0.00406 2.08253 D58 3.10179 -0.00013 -0.00002 -0.00320 -0.00322 3.09857 D59 2.53968 -0.00021 0.00000 0.00150 0.00150 2.54118 D60 2.53409 -0.00034 -0.00003 -0.00251 -0.00253 2.53155 D61 -2.73390 -0.00020 -0.00002 -0.00166 -0.00169 -2.73559 D62 2.98716 -0.00027 -0.00001 0.00303 0.00303 2.99019 D63 0.95910 -0.00098 0.00013 -0.00742 -0.00729 0.95182 D64 -2.71537 0.00009 0.00005 0.00709 0.00715 -2.70822 D65 -1.69638 0.00017 0.00002 0.00741 0.00744 -1.68894 D66 -2.12431 0.00006 0.00003 -0.00013 -0.00011 -2.12442 D67 1.41776 0.00007 -0.00001 0.00527 0.00528 1.42304 D68 2.43675 0.00014 -0.00003 0.00559 0.00556 2.44231 D69 2.00882 0.00003 -0.00003 -0.00195 -0.00198 2.00684 D70 -3.12299 0.00022 0.00000 0.00424 0.00425 -3.11874 D71 -2.10400 0.00030 -0.00002 0.00457 0.00454 -2.09946 D72 -2.53193 0.00019 -0.00002 -0.00298 -0.00301 -2.53494 D73 2.70903 0.00027 0.00002 0.00337 0.00340 2.71243 D74 -2.55517 0.00034 -0.00001 0.00369 0.00369 -2.55148 D75 -2.98310 0.00023 0.00000 -0.00385 -0.00386 -2.98696 D76 -0.97904 0.00084 -0.00014 0.00712 0.00698 -0.97206 D77 2.40833 0.00010 -0.00004 0.00495 0.00491 2.41324 D78 -2.40752 -0.00003 0.00006 -0.00347 -0.00341 -2.41092 D79 -3.12716 -0.00003 0.00001 -0.00124 -0.00124 -3.12839 D80 3.12622 0.00008 -0.00001 0.00132 0.00130 3.12753 D81 -1.68962 -0.00004 0.00009 -0.00710 -0.00701 -1.69664 D82 -2.40927 -0.00005 0.00004 -0.00488 -0.00484 -2.41411 D83 1.66950 0.00008 -0.00010 0.00842 0.00832 1.67782 D84 3.13684 -0.00004 0.00001 0.00000 0.00001 3.13684 D85 2.41719 -0.00005 -0.00004 0.00222 0.00218 2.41937 D86 -0.39291 -0.00034 -0.00005 -0.00360 -0.00364 -0.39656 D87 -0.05752 -0.00008 -0.00006 -0.00212 -0.00217 -0.05969 D88 -1.22064 0.00003 -0.00020 -0.00830 -0.00848 -1.22912 D89 1.63658 -0.00014 0.00006 -0.00227 -0.00221 1.63437 D90 -2.27833 -0.00070 0.00012 0.00077 0.00090 -2.27744 D91 -1.94294 -0.00045 0.00011 0.00225 0.00237 -1.94057 D92 -3.10605 -0.00033 -0.00004 -0.00392 -0.00394 -3.11000 D93 -0.24884 -0.00050 0.00022 0.00210 0.00233 -0.24651 D94 1.34526 0.00015 -0.00032 -0.00445 -0.00476 1.34051 D95 1.68065 0.00040 -0.00033 -0.00297 -0.00328 1.67737 D96 0.51754 0.00052 -0.00048 -0.00915 -0.00959 0.50795 D97 -2.90844 0.00034 -0.00022 -0.00312 -0.00332 -2.91175 D98 0.36440 0.00044 0.00004 0.00618 0.00622 0.37062 D99 0.02436 0.00015 0.00003 0.00476 0.00480 0.02916 D100 1.19382 0.00004 0.00022 0.01153 0.01174 1.20556 D101 -1.66273 0.00021 -0.00004 0.00528 0.00524 -1.65749 D102 -1.34397 -0.00010 0.00030 0.00305 0.00335 -1.34063 D103 -1.68402 -0.00039 0.00030 0.00164 0.00193 -1.68208 D104 -0.51455 -0.00050 0.00048 0.00840 0.00887 -0.50568 D105 2.91208 -0.00033 0.00022 0.00215 0.00237 2.91445 D106 2.25414 0.00070 -0.00014 0.00202 0.00188 2.25602 D107 1.91410 0.00041 -0.00014 0.00061 0.00046 1.91456 D108 3.08357 0.00030 0.00004 0.00737 0.00739 3.09096 D109 0.22701 0.00047 -0.00022 0.00112 0.00090 0.22791 Item Value Threshold Converged? Maximum Force 0.001563 0.000450 NO RMS Force 0.000338 0.000300 NO Maximum Displacement 0.014467 0.001800 NO RMS Displacement 0.002694 0.001200 NO Predicted change in Energy=-1.045294D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.364484 -0.180064 0.022316 2 1 0 2.275751 0.381920 0.116528 3 1 0 1.462286 -1.231863 0.207800 4 6 0 -1.057548 -0.203521 0.055759 5 1 0 -1.129529 -1.256904 0.246241 6 1 0 -1.976119 0.340755 0.179671 7 1 0 0.141296 1.527337 0.234240 8 6 0 0.151534 0.451465 0.208927 9 6 0 -1.082389 -0.462829 -2.118947 10 1 0 -1.998825 -1.016577 -2.211429 11 1 0 -1.167274 0.587279 -2.321062 12 6 0 1.338986 -0.464223 -2.159100 13 1 0 1.421403 0.585980 -2.360687 14 1 0 2.252934 -1.019995 -2.263897 15 1 0 0.125917 -2.185359 -2.298519 16 6 0 0.127328 -1.109050 -2.299854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074760 0.000000 3 H 1.072498 1.809517 0.000000 4 C 2.422377 3.384866 2.725834 0.000000 5 H 2.725771 3.781336 2.592221 1.072884 0.000000 6 H 3.384619 4.252538 3.781078 1.074878 1.809326 7 H 2.110999 2.425229 3.059232 2.113044 3.060578 8 C 1.380182 2.127363 2.133464 1.383599 2.135659 9 C 3.263763 4.121657 3.532780 2.190252 2.495374 10 H 4.123253 5.064304 4.228274 2.585962 2.617933 11 H 3.534123 4.223557 4.076641 2.507326 3.161247 12 C 2.199993 2.602301 2.491323 3.273674 3.536605 13 H 2.503750 2.628336 3.146959 3.550736 4.086509 14 H 2.592604 2.762664 2.603709 4.123921 4.218765 15 H 3.307799 4.128578 2.996109 3.297105 2.985629 16 C 2.790348 3.560564 2.843506 2.787979 2.843264 6 7 8 9 10 6 H 0.000000 7 H 2.427839 0.000000 8 C 2.130732 1.076218 0.000000 9 C 2.593867 3.315970 2.788817 0.000000 10 H 2.749586 4.127095 3.554900 1.074730 0.000000 11 H 2.639824 3.020866 2.856316 1.072746 1.809931 12 C 4.136153 3.335992 2.802870 2.421708 3.383609 13 H 4.249320 3.042774 2.869422 2.725328 3.780004 14 H 5.070262 4.145914 3.563136 3.384645 4.252084 15 H 4.115974 4.494354 3.638789 2.111719 2.426554 16 C 3.560122 3.656824 2.954620 1.383381 2.129999 11 12 13 14 15 11 H 0.000000 12 C 2.722723 0.000000 13 H 2.588981 1.072546 0.000000 14 H 3.779473 1.074787 1.811068 0.000000 15 H 3.059473 2.110280 3.059815 2.425587 0.000000 16 C 2.134004 1.379757 2.133415 2.127775 1.076311 16 16 C 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 1.049918 1.225906 -0.246817 2 1 0 1.330719 2.143060 0.238042 3 1 0 0.856149 1.312732 -1.298087 4 6 0 1.082831 -1.196225 -0.256974 5 1 0 0.893878 -1.279187 -1.309824 6 1 0 1.392657 -2.108983 0.218678 7 1 0 1.849496 0.020795 1.290941 8 6 0 1.450145 0.019727 0.291559 9 6 0 -1.045459 -1.224635 0.259536 10 1 0 -1.321742 -2.146871 -0.218160 11 1 0 -0.867917 -1.298569 1.314901 12 6 0 -1.093332 1.196575 0.248755 13 1 0 -0.915938 1.289936 1.302402 14 1 0 -1.389241 2.104597 -0.244298 15 1 0 -1.819943 -0.034551 -1.303548 16 6 0 -1.445456 -0.021841 -0.294567 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5537673 3.6604119 2.3199396 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 227.5470583403 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) = -231.615220656 A.U. after 10 cycles Convg = 0.5922D-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 0.000322004 -0.001704488 -0.008838546 2 1 0.000052947 -0.000427427 -0.000008612 3 1 -0.000755239 -0.000088324 0.000433808 4 6 -0.000491615 -0.001933518 -0.012605498 5 1 0.000783966 0.000095184 0.000419641 6 1 0.000146769 -0.000337217 0.000268935 7 1 -0.000008726 -0.000085209 -0.001109823 8 6 0.000178876 -0.000205333 -0.000904427 9 6 -0.000443731 0.001696913 0.011966552 10 1 0.000009547 0.000402629 -0.000366517 11 1 0.000559918 0.000157255 -0.000070244 12 6 0.000391837 0.001670187 0.009936663 13 1 -0.000694511 0.000110716 -0.000160137 14 1 -0.000063859 0.000562797 -0.000490736 15 1 0.000122726 0.000099757 0.000441437 16 6 -0.000110909 -0.000013921 0.001087504 ------------------------------------------------------------------- Cartesian Forces: Max 0.012605498 RMS 0.003224870 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002558715 RMS 0.000490068 Search for a local minimum. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 DE= -1.55D-04 DEPred=-1.05D-04 R= 1.49D+00 SS= 1.41D+00 RLast= 6.57D-02 DXNew= 2.4000D+00 1.9720D-01 Trust test= 1.49D+00 RLast= 6.57D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.01142 0.01527 0.01813 0.01908 0.02498 Eigenvalues --- 0.03318 0.03657 0.03832 0.04026 0.04117 Eigenvalues --- 0.04358 0.04663 0.04758 0.05408 0.05470 Eigenvalues --- 0.05674 0.05964 0.06296 0.06526 0.06615 Eigenvalues --- 0.07144 0.08059 0.09391 0.09740 0.09772 Eigenvalues --- 0.10261 0.25872 0.26139 0.26230 0.26361 Eigenvalues --- 0.27558 0.27995 0.29069 0.29760 0.32007 Eigenvalues --- 0.32401 0.33200 0.36460 0.36539 0.41193 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-2.76311473D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.99799 -0.99799 Iteration 1 RMS(Cart)= 0.00512653 RMS(Int)= 0.00005450 Iteration 2 RMS(Cart)= 0.00001964 RMS(Int)= 0.00004306 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004306 Iteration 1 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000362 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03100 0.00042 -0.00094 -0.00005 -0.00097 2.03003 R2 2.02673 0.00018 -0.00028 0.00043 0.00020 2.02693 R3 2.60817 0.00057 0.00432 -0.00259 0.00181 2.60997 R4 4.15739 -0.00196 0.00002 0.00000 0.00004 4.15743 R5 4.73140 -0.00079 0.00459 0.00588 0.01054 4.74195 R6 4.89931 -0.00115 -0.00155 0.00313 0.00162 4.90093 R7 5.27299 -0.00113 -0.00124 -0.00303 -0.00433 5.26867 R8 4.91764 -0.00121 -0.00295 -0.00018 -0.00310 4.91454 R9 4.70792 -0.00070 0.00527 0.00822 0.01349 4.72141 R10 5.37345 -0.00051 -0.00665 -0.00157 -0.00830 5.36515 R11 2.02746 0.00023 -0.00021 0.00029 0.00010 2.02756 R12 2.03123 0.00050 -0.00086 -0.00014 -0.00099 2.03024 R13 2.61462 0.00068 0.00459 -0.00233 0.00233 2.61695 R14 4.13898 -0.00256 0.00002 0.00000 0.00005 4.13903 R15 4.88676 -0.00147 -0.00025 0.00326 0.00304 4.88980 R16 4.73816 -0.00119 0.00287 0.00440 0.00728 4.74544 R17 5.26852 -0.00154 -0.00828 -0.00509 -0.01342 5.25510 R18 4.71557 -0.00103 0.00599 0.00762 0.01367 4.72924 R19 5.37299 -0.00072 -0.01089 -0.00250 -0.01343 5.35956 R20 4.90170 -0.00158 -0.00227 0.00223 -0.00002 4.90168 R21 2.03376 -0.00011 0.00023 -0.00079 -0.00055 2.03321 R22 5.27010 -0.00142 -0.00157 -0.00342 -0.00503 5.26507 R23 5.39766 -0.00069 -0.00811 -0.00365 -0.01185 5.38580 R24 5.29666 -0.00140 -0.00956 -0.00762 -0.01726 5.27939 R25 5.42242 -0.00080 -0.01520 -0.00869 -0.02397 5.39845 R26 5.58342 -0.00111 -0.00964 -0.00509 -0.01476 5.56866 R27 2.03095 0.00051 -0.00092 -0.00006 -0.00098 2.02996 R28 2.02720 0.00037 -0.00031 0.00044 0.00015 2.02735 R29 2.61421 0.00071 0.00414 -0.00222 0.00200 2.61621 R30 2.02682 0.00023 -0.00010 0.00030 0.00022 2.02703 R31 2.03105 0.00031 -0.00083 -0.00017 -0.00100 2.03005 R32 2.60736 0.00057 0.00486 -0.00251 0.00245 2.60981 R33 2.03393 -0.00010 0.00029 -0.00076 -0.00047 2.03346 A1 2.00460 0.00013 0.00570 0.00033 0.00602 2.01062 A2 2.08752 -0.00006 0.00089 0.00198 0.00285 2.09037 A3 1.47482 0.00021 0.00198 0.00337 0.00539 1.48021 A4 1.52693 0.00009 -0.00283 -0.00273 -0.00554 1.52139 A5 2.24332 0.00044 0.00012 0.00002 0.00013 2.24345 A6 2.10075 -0.00038 -0.00433 -0.00291 -0.00723 2.09352 A7 2.05171 0.00071 0.00372 0.00470 0.00820 2.05990 A8 1.37305 0.00055 0.00635 0.00765 0.01403 1.38707 A9 2.17564 0.00014 -0.00593 -0.00318 -0.00919 2.16645 A10 0.72581 0.00027 0.00063 -0.00068 -0.00006 0.72575 A11 0.82284 0.00026 -0.00026 -0.00126 -0.00150 0.82134 A12 0.80960 0.00033 0.00111 -0.00010 0.00103 0.81063 A13 2.00353 0.00012 0.00474 0.00016 0.00488 2.00841 A14 2.09875 -0.00045 -0.00412 -0.00360 -0.00770 2.09105 A15 1.39239 0.00060 0.00598 0.00676 0.01278 1.40517 A16 2.06579 0.00088 0.00399 0.00437 0.00824 2.07403 A17 2.08785 -0.00017 -0.00055 0.00136 0.00081 2.08866 A18 1.51999 0.00015 -0.00173 -0.00067 -0.00239 1.51760 A19 1.48286 0.00022 0.00203 0.00394 0.00599 1.48885 A20 2.24600 0.00059 0.00132 0.00173 0.00305 2.24905 A21 2.16999 0.00041 -0.00232 -0.00130 -0.00369 2.16630 A22 0.72596 0.00038 0.00084 -0.00053 0.00031 0.72627 A23 0.81181 0.00045 0.00173 0.00026 0.00200 0.81381 A24 0.82317 0.00038 0.00044 -0.00075 -0.00030 0.82286 A25 2.13697 -0.00011 -0.00256 -0.00270 -0.00538 2.13158 A26 2.05891 0.00001 0.00211 0.00145 0.00363 2.06254 A27 1.69710 0.00016 0.00410 0.00070 0.00480 1.70190 A28 1.88364 0.00011 0.00353 0.00045 0.00398 1.88762 A29 2.05729 0.00000 0.00171 0.00120 0.00293 2.06022 A30 1.69314 -0.00003 0.00167 -0.00007 0.00162 1.69476 A31 1.88577 -0.00011 0.00095 -0.00095 0.00001 1.88578 A32 1.92108 -0.00011 -0.00258 -0.00328 -0.00588 1.91519 A33 1.53970 -0.00025 -0.00288 -0.00360 -0.00650 1.53320 A34 1.92889 -0.00011 -0.00244 -0.00377 -0.00623 1.92266 A35 1.54920 -0.00022 -0.00334 -0.00440 -0.00777 1.54144 A36 2.15063 -0.00002 -0.00077 -0.00324 -0.00402 2.14661 A37 0.89582 0.00046 0.00212 -0.00056 0.00158 0.89740 A38 1.00472 0.00035 0.00021 -0.00197 -0.00176 1.00295 A39 1.00369 0.00036 0.00008 -0.00188 -0.00179 1.00190 A40 0.93837 0.00018 -0.00256 -0.00409 -0.00665 0.93172 A41 0.75135 0.00025 0.00101 -0.00028 0.00075 0.75210 A42 0.74954 0.00021 0.00164 -0.00013 0.00154 0.75108 A43 0.72595 0.00038 0.00075 -0.00065 0.00008 0.72603 A44 0.82510 0.00029 -0.00035 -0.00140 -0.00174 0.82335 A45 1.47213 0.00035 0.00329 0.00490 0.00821 1.48034 A46 2.08127 0.00070 0.00196 0.00215 0.00392 2.08519 A47 0.81093 0.00043 0.00091 0.00005 0.00099 0.81192 A48 1.51284 0.00020 -0.00075 -0.00018 -0.00091 1.51192 A49 1.40649 0.00044 0.00427 0.00479 0.00907 1.41556 A50 2.16748 0.00035 -0.00525 -0.00206 -0.00735 2.16014 A51 2.23703 0.00062 0.00163 0.00204 0.00367 2.24071 A52 2.00500 0.00001 0.00514 -0.00002 0.00512 2.01011 A53 2.08717 -0.00014 0.00095 0.00161 0.00256 2.08973 A54 2.09651 -0.00032 -0.00429 -0.00270 -0.00700 2.08951 A55 0.72512 0.00030 0.00108 -0.00038 0.00069 0.72580 A56 0.80582 0.00039 0.00204 0.00076 0.00282 0.80864 A57 1.38810 0.00044 0.00529 0.00605 0.01141 1.39951 A58 1.51807 0.00014 -0.00217 -0.00110 -0.00325 1.51482 A59 2.16191 0.00030 -0.00181 -0.00050 -0.00241 2.15950 A60 0.82162 0.00025 0.00051 -0.00079 -0.00027 0.82135 A61 2.06743 0.00063 0.00322 0.00324 0.00629 2.07372 A62 1.46180 0.00031 0.00339 0.00551 0.00894 1.47074 A63 2.22884 0.00054 0.00214 0.00274 0.00485 2.23369 A64 2.00717 0.00004 0.00406 -0.00006 0.00398 2.01115 A65 2.10124 -0.00029 -0.00424 -0.00317 -0.00739 2.09385 A66 2.08879 -0.00012 0.00035 0.00131 0.00167 2.09046 A67 0.89841 0.00044 0.00184 -0.00088 0.00096 0.89936 A68 1.00992 0.00028 -0.00049 -0.00286 -0.00337 1.00654 A69 1.69447 0.00000 0.00400 0.00045 0.00445 1.69892 A70 1.90972 -0.00001 -0.00178 -0.00204 -0.00385 1.90587 A71 1.01034 0.00030 -0.00048 -0.00257 -0.00307 1.00728 A72 0.94662 0.00007 -0.00349 -0.00528 -0.00879 0.93783 A73 0.75269 0.00017 0.00096 -0.00052 0.00046 0.75315 A74 1.89166 -0.00012 0.00257 -0.00094 0.00163 1.89330 A75 1.52711 -0.00010 -0.00208 -0.00228 -0.00435 1.52276 A76 1.70644 0.00005 0.00108 -0.00106 0.00002 1.70646 A77 1.89990 0.00003 -0.00015 -0.00084 -0.00102 1.89888 A78 0.75354 0.00019 0.00133 -0.00060 0.00076 0.75429 A79 1.89773 -0.00006 0.00014 -0.00208 -0.00194 1.89579 A80 1.51708 -0.00008 -0.00080 -0.00111 -0.00193 1.51515 A81 2.12600 0.00011 0.00127 -0.00064 0.00062 2.12662 A82 2.13681 -0.00014 -0.00210 -0.00266 -0.00483 2.13198 A83 2.05536 0.00004 0.00247 0.00159 0.00408 2.05944 A84 2.05824 0.00001 0.00110 0.00125 0.00236 2.06060 D1 3.10095 0.00004 0.00363 0.00390 0.00744 3.10839 D2 0.22587 0.00048 -0.00209 0.00389 0.00179 0.22765 D3 2.27362 0.00046 -0.00161 0.00101 -0.00060 2.27302 D4 1.93183 0.00026 -0.00266 0.00042 -0.00226 1.92957 D5 -0.50705 -0.00071 0.01059 0.00254 0.01300 -0.49404 D6 2.90106 -0.00026 0.00487 0.00253 0.00735 2.90840 D7 -1.33438 -0.00029 0.00535 -0.00035 0.00496 -1.32942 D8 -1.67617 -0.00049 0.00429 -0.00094 0.00330 -1.67287 D9 1.19229 -0.00015 0.01204 0.00878 0.02069 1.21298 D10 -1.68279 0.00030 0.00632 0.00878 0.01504 -1.66775 D11 0.36496 0.00027 0.00680 0.00589 0.01265 0.37761 D12 0.02316 0.00007 0.00575 0.00530 0.01100 0.03416 D13 -2.53977 0.00007 -0.00146 -0.00461 -0.00609 -2.54586 D14 -2.99064 -0.00002 -0.00299 -0.00634 -0.00933 -2.99997 D15 -2.12552 -0.00004 0.00108 -0.00360 -0.00251 -2.12803 D16 2.01460 -0.00008 -0.00302 -0.00485 -0.00787 2.00673 D17 -2.10261 0.00021 0.00526 0.00426 0.00948 -2.09312 D18 -2.55348 0.00012 0.00373 0.00253 0.00625 -2.54723 D19 -1.68835 0.00010 0.00781 0.00527 0.01306 -1.67529 D20 2.45176 0.00006 0.00370 0.00402 0.00770 2.45947 D21 -3.12033 0.00013 0.00475 0.00452 0.00928 -3.11106 D22 2.71198 0.00003 0.00322 0.00278 0.00604 2.71802 D23 -2.70608 0.00001 0.00730 0.00552 0.01285 -2.69322 D24 1.43404 -0.00002 0.00319 0.00428 0.00750 1.44153 D25 -1.98981 -0.00036 -0.00897 -0.00659 -0.01558 -2.00539 D26 0.50934 0.00084 -0.00876 -0.00163 -0.01034 0.49900 D27 -2.89852 0.00040 -0.00298 -0.00159 -0.00459 -2.90312 D28 1.33078 0.00055 -0.00186 0.00250 0.00063 1.33142 D29 1.66670 0.00073 -0.00022 0.00377 0.00355 1.67025 D30 -3.10554 -0.00034 -0.00732 -0.00654 -0.01380 -3.11933 D31 -0.23022 -0.00078 -0.00154 -0.00650 -0.00805 -0.23826 D32 -2.28409 -0.00063 -0.00042 -0.00241 -0.00282 -2.28692 D33 -1.94818 -0.00045 0.00122 -0.00114 0.00010 -1.94808 D34 -1.21152 0.00007 -0.01229 -0.00736 -0.01960 -1.23113 D35 1.66380 -0.00038 -0.00652 -0.00732 -0.01385 1.64994 D36 -0.39008 -0.00022 -0.00539 -0.00323 -0.00863 -0.39871 D37 -0.05417 -0.00004 -0.00375 -0.00196 -0.00571 -0.05987 D38 2.54069 -0.00007 0.00198 0.00494 0.00693 2.54762 D39 2.99097 -0.00002 0.00299 0.00643 0.00941 3.00038 D40 2.14107 -0.00006 -0.00155 0.00218 0.00063 2.14170 D41 -1.99358 -0.00001 0.00017 0.00274 0.00290 -1.99068 D42 3.09697 -0.00001 -0.00259 -0.00186 -0.00445 3.09251 D43 -2.73594 0.00003 -0.00158 -0.00037 -0.00197 -2.73791 D44 2.69734 -0.00001 -0.00612 -0.00461 -0.01075 2.68660 D45 -1.43730 0.00004 -0.00441 -0.00405 -0.00848 -1.44578 D46 2.08030 -0.00014 -0.00272 -0.00136 -0.00405 2.07625 D47 2.53058 -0.00010 -0.00171 0.00014 -0.00157 2.52901 D48 1.68068 -0.00014 -0.00624 -0.00411 -0.01035 1.67033 D49 -2.45397 -0.00009 -0.00453 -0.00355 -0.00808 -2.46205 D50 2.01032 0.00033 0.00543 0.00443 0.00989 2.02022 D51 1.68717 -0.00020 -0.00836 -0.00556 -0.01393 1.67325 D52 2.70321 -0.00002 -0.00752 -0.00578 -0.01335 2.68986 D53 2.14582 -0.00008 -0.00280 0.00089 -0.00194 2.14388 D54 -2.44323 -0.00016 -0.00483 -0.00483 -0.00964 -2.45287 D55 -1.42719 0.00002 -0.00399 -0.00505 -0.00907 -1.43626 D56 -1.98459 -0.00004 0.00072 0.00162 0.00235 -1.98224 D57 2.08253 -0.00020 -0.00405 -0.00225 -0.00627 2.07626 D58 3.09857 -0.00002 -0.00321 -0.00247 -0.00570 3.09287 D59 2.54118 -0.00007 0.00150 0.00420 0.00572 2.54690 D60 2.53155 -0.00014 -0.00253 -0.00048 -0.00299 2.52857 D61 -2.73559 0.00004 -0.00169 -0.00070 -0.00241 -2.73801 D62 2.99019 -0.00002 0.00302 0.00597 0.00900 2.99920 D63 0.95182 -0.00060 -0.00727 -0.00449 -0.01176 0.94005 D64 -2.70822 -0.00002 0.00713 0.00555 0.01271 -2.69550 D65 -1.68894 0.00009 0.00742 0.00504 0.01246 -1.67649 D66 -2.12442 -0.00005 -0.00011 -0.00377 -0.00389 -2.12831 D67 1.42304 0.00004 0.00527 0.00570 0.01098 1.43402 D68 2.44231 0.00015 0.00555 0.00519 0.01073 2.45304 D69 2.00684 0.00000 -0.00198 -0.00362 -0.00562 2.00121 D70 -3.11874 0.00009 0.00424 0.00410 0.00836 -3.11038 D71 -2.09946 0.00019 0.00453 0.00359 0.00810 -2.09137 D72 -2.53494 0.00005 -0.00300 -0.00522 -0.00825 -2.54319 D73 2.71243 0.00001 0.00339 0.00279 0.00621 2.71865 D74 -2.55148 0.00011 0.00368 0.00228 0.00596 -2.54552 D75 -2.98696 -0.00003 -0.00385 -0.00653 -0.01039 -2.99735 D76 -0.97206 0.00051 0.00696 0.00605 0.01302 -0.95904 D77 2.41324 0.00013 0.00490 0.00421 0.00912 2.42236 D78 -2.41092 -0.00010 -0.00340 -0.00393 -0.00732 -2.41825 D79 -3.12839 -0.00003 -0.00123 -0.00123 -0.00247 -3.13086 D80 3.12753 0.00008 0.00130 0.00172 0.00303 3.13055 D81 -1.69664 -0.00015 -0.00700 -0.00642 -0.01342 -1.71006 D82 -2.41411 -0.00008 -0.00483 -0.00372 -0.00856 -2.42267 D83 1.67782 0.00020 0.00830 0.00846 0.01677 1.69459 D84 3.13684 -0.00002 0.00001 0.00032 0.00032 3.13717 D85 2.41937 0.00004 0.00217 0.00302 0.00518 2.42455 D86 -0.39656 -0.00019 -0.00364 -0.00236 -0.00598 -0.40253 D87 -0.05969 -0.00001 -0.00217 -0.00125 -0.00340 -0.06309 D88 -1.22912 0.00018 -0.00846 -0.00486 -0.01325 -1.24237 D89 1.63437 -0.00018 -0.00220 -0.00388 -0.00605 1.62832 D90 -2.27744 -0.00063 0.00089 -0.00187 -0.00096 -2.27840 D91 -1.94057 -0.00046 0.00236 -0.00075 0.00162 -1.93895 D92 -3.11000 -0.00027 -0.00393 -0.00437 -0.00823 -3.11823 D93 -0.24651 -0.00063 0.00233 -0.00339 -0.00103 -0.24755 D94 1.34051 0.00042 -0.00475 0.00077 -0.00393 1.33657 D95 1.67737 0.00060 -0.00328 0.00188 -0.00135 1.67602 D96 0.50795 0.00079 -0.00957 -0.00174 -0.01120 0.49674 D97 -2.91175 0.00042 -0.00331 -0.00075 -0.00400 -2.91576 D98 0.37062 0.00029 0.00620 0.00530 0.01151 0.38213 D99 0.02916 0.00008 0.00479 0.00447 0.00926 0.03842 D100 1.20556 -0.00015 0.01171 0.00753 0.01921 1.22477 D101 -1.65749 0.00021 0.00523 0.00649 0.01175 -1.64574 D102 -1.34063 -0.00031 0.00334 -0.00034 0.00299 -1.33764 D103 -1.68208 -0.00051 0.00193 -0.00118 0.00074 -1.68134 D104 -0.50568 -0.00075 0.00885 0.00188 0.01069 -0.49499 D105 2.91445 -0.00038 0.00237 0.00085 0.00323 2.91768 D106 2.25602 0.00062 0.00187 0.00445 0.00630 2.26232 D107 1.91456 0.00041 0.00046 0.00362 0.00405 1.91861 D108 3.09096 0.00018 0.00738 0.00668 0.01400 3.10496 D109 0.22791 0.00055 0.00090 0.00564 0.00654 0.23445 Item Value Threshold Converged? Maximum Force 0.000506 0.000450 NO RMS Force 0.000135 0.000300 YES Maximum Displacement 0.028531 0.001800 NO RMS Displacement 0.005132 0.001200 NO Predicted change in Energy=-9.640883D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.364862 -0.184131 0.025360 2 1 0 2.279170 0.371903 0.119565 3 1 0 1.448721 -1.236484 0.215095 4 6 0 -1.055566 -0.206016 0.054453 5 1 0 -1.115690 -1.259074 0.251036 6 1 0 -1.975580 0.334085 0.181361 7 1 0 0.142838 1.529743 0.219618 8 6 0 0.152843 0.454000 0.202396 9 6 0 -1.083371 -0.461149 -2.120738 10 1 0 -2.001627 -1.010444 -2.215657 11 1 0 -1.156890 0.589435 -2.325253 12 6 0 1.336904 -0.460226 -2.157084 13 1 0 1.406306 0.590579 -2.361027 14 1 0 2.253526 -1.009540 -2.267023 15 1 0 0.127171 -2.187191 -2.289848 16 6 0 0.126617 -1.111138 -2.294267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074247 0.000000 3 H 1.072604 1.812645 0.000000 4 C 2.420702 3.385069 2.712770 0.000000 5 H 2.712853 3.768614 2.564763 1.072936 0.000000 6 H 3.383998 4.255367 3.767448 1.074356 1.811745 7 H 2.113869 2.431978 3.058981 2.115729 3.059801 8 C 1.381138 2.129523 2.130070 1.384832 2.132174 9 C 3.267464 4.125484 3.531112 2.190278 2.502606 10 H 4.127735 5.068468 4.226647 2.587573 2.632731 11 H 3.533132 4.222673 4.071432 2.511177 3.171111 12 C 2.200016 2.600660 2.498462 3.267940 3.528798 13 H 2.509330 2.638759 3.158538 3.539763 4.074868 14 H 2.593461 2.757688 2.619184 4.121285 4.213609 15 H 3.302168 4.121327 2.987486 3.289326 2.976944 16 C 2.788058 3.558017 2.839114 2.780879 2.836156 6 7 8 9 10 6 H 0.000000 7 H 2.432850 0.000000 8 C 2.131903 1.075927 0.000000 9 C 2.593857 3.308248 2.786157 0.000000 10 H 2.748478 4.120903 3.554338 1.074211 0.000000 11 H 2.649258 3.008295 2.850044 1.072827 1.812514 12 C 4.131804 3.321819 2.793734 2.420548 3.384074 13 H 4.238712 3.022931 2.856739 2.713367 3.768078 14 H 5.068061 4.133563 3.557084 3.384821 4.255463 15 H 4.109169 4.484781 3.631505 2.115002 2.433520 16 C 3.554805 3.646113 2.946807 1.384438 2.132074 11 12 13 14 15 11 H 0.000000 12 C 2.710918 0.000000 13 H 2.563446 1.072661 0.000000 14 H 3.767101 1.074257 1.813009 0.000000 15 H 3.059366 2.112697 3.058963 2.430795 0.000000 16 C 2.130798 1.381051 2.130235 2.129508 1.076062 16 16 C 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 1.068717 1.211600 -0.249059 2 1 0 1.359395 2.127486 0.231220 3 1 0 0.881684 1.287709 -1.302484 4 6 0 1.064319 -1.209083 -0.257591 5 1 0 0.882029 -1.277033 -1.312743 6 1 0 1.361880 -2.127842 0.213130 7 1 0 1.834388 -0.003993 1.301595 8 6 0 1.444447 0.000736 0.298827 9 6 0 -1.064098 -1.211004 0.259284 10 1 0 -1.353142 -2.130794 -0.214392 11 1 0 -0.891434 -1.276598 1.316092 12 6 0 -1.073787 1.209509 0.250684 13 1 0 -0.899090 1.286817 1.306195 14 1 0 -1.358674 2.124618 -0.234542 15 1 0 -1.810533 -0.007268 -1.311413 16 6 0 -1.440682 -0.002276 -0.300920 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5535835 3.6675933 2.3269382 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 227.6327301387 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) = -231.615340498 A.U. after 11 cycles Convg = 0.4571D-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 -0.001789417 -0.000623299 -0.009526020 2 1 0.000306704 -0.000443606 0.000094967 3 1 0.000041271 0.000042073 0.000251255 4 6 0.001308851 -0.000667014 -0.012378656 5 1 0.000016339 0.000116280 0.000141262 6 1 -0.000223063 -0.000368340 0.000141799 7 1 0.000044961 0.000002512 -0.001024833 8 6 0.000025514 -0.001416410 0.000310820 9 6 0.001695803 0.000768957 0.012529309 10 1 -0.000256468 0.000366319 -0.000331527 11 1 -0.000171879 0.000048153 0.000039895 12 6 -0.001510677 0.000535777 0.009704916 13 1 0.000010184 0.000036505 0.000069678 14 1 0.000247877 0.000479341 -0.000334024 15 1 -0.000000296 0.000035776 0.000461962 16 6 0.000254293 0.001086976 -0.000150803 ------------------------------------------------------------------- Cartesian Forces: Max 0.012529309 RMS 0.003268943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002454226 RMS 0.000473681 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= -1.20D-04 DEPred=-9.64D-05 R= 1.24D+00 SS= 1.41D+00 RLast= 1.14D-01 DXNew= 2.4000D+00 3.4143D-01 Trust test= 1.24D+00 RLast= 1.14D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00897 0.01332 0.01820 0.01899 0.02499 Eigenvalues --- 0.03319 0.03766 0.03915 0.04036 0.04140 Eigenvalues --- 0.04371 0.04667 0.04782 0.05405 0.05458 Eigenvalues --- 0.05658 0.05958 0.06288 0.06521 0.06617 Eigenvalues --- 0.07134 0.08385 0.09400 0.09728 0.09763 Eigenvalues --- 0.10167 0.25816 0.26126 0.26220 0.26327 Eigenvalues --- 0.27531 0.27969 0.29094 0.29848 0.32007 Eigenvalues --- 0.32370 0.33192 0.36537 0.36544 0.48224 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-1.21761276D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.93601 -1.80564 0.86963 Iteration 1 RMS(Cart)= 0.00309963 RMS(Int)= 0.00001771 Iteration 2 RMS(Cart)= 0.00000717 RMS(Int)= 0.00001463 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001463 Iteration 1 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000241 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03003 0.00048 -0.00009 -0.00002 -0.00011 2.02993 R2 2.02693 0.00027 0.00043 -0.00021 0.00020 2.02712 R3 2.60997 -0.00019 -0.00207 0.00008 -0.00201 2.60796 R4 4.15743 -0.00185 0.00002 0.00000 -0.00002 4.15741 R5 4.74195 -0.00098 0.00587 -0.00232 0.00351 4.74545 R6 4.90093 -0.00099 0.00287 0.00016 0.00301 4.90394 R7 5.26867 -0.00137 -0.00297 -0.00102 -0.00400 5.26467 R8 4.91454 -0.00104 -0.00033 -0.00058 -0.00091 4.91362 R9 4.72141 -0.00088 0.00803 -0.00048 0.00753 4.72894 R10 5.36515 -0.00056 -0.00197 -0.00186 -0.00378 5.36137 R11 2.02756 0.00035 0.00028 -0.00023 0.00004 2.02760 R12 2.03024 0.00060 -0.00017 -0.00003 -0.00019 2.03004 R13 2.61695 -0.00007 -0.00182 0.00002 -0.00180 2.61515 R14 4.13903 -0.00245 0.00003 0.00000 -0.00001 4.13902 R15 4.88980 -0.00135 0.00307 0.00074 0.00379 4.89360 R16 4.74544 -0.00133 0.00431 -0.00223 0.00207 4.74751 R17 5.25510 -0.00154 -0.00534 -0.00015 -0.00549 5.24961 R18 4.72924 -0.00126 0.00757 -0.00150 0.00603 4.73527 R19 5.35956 -0.00062 -0.00309 -0.00144 -0.00449 5.35507 R20 4.90168 -0.00141 0.00196 -0.00054 0.00140 4.90308 R21 2.03321 -0.00001 -0.00072 0.00072 0.00000 2.03321 R22 5.26507 -0.00166 -0.00334 -0.00124 -0.00458 5.26049 R23 5.38580 -0.00070 -0.00402 -0.00277 -0.00675 5.37905 R24 5.27939 -0.00142 -0.00783 -0.00149 -0.00930 5.27009 R25 5.39845 -0.00069 -0.00919 -0.00475 -0.01389 5.38457 R26 5.56866 -0.00089 -0.00542 -0.00164 -0.00706 5.56160 R27 2.02996 0.00061 -0.00012 0.00010 -0.00001 2.02996 R28 2.02735 0.00046 0.00041 -0.00019 0.00020 2.02755 R29 2.61621 -0.00002 -0.00174 0.00009 -0.00166 2.61455 R30 2.02703 0.00032 0.00029 -0.00021 0.00007 2.02711 R31 2.03005 0.00043 -0.00021 0.00004 -0.00016 2.02989 R32 2.60981 -0.00026 -0.00194 -0.00012 -0.00206 2.60775 R33 2.03346 -0.00003 -0.00070 0.00063 -0.00007 2.03339 A1 2.01062 -0.00029 0.00067 -0.00212 -0.00145 2.00916 A2 2.09037 -0.00013 0.00189 0.00177 0.00367 2.09403 A3 1.48021 0.00008 0.00332 0.00047 0.00381 1.48402 A4 1.52139 0.00009 -0.00272 -0.00194 -0.00461 1.51677 A5 2.24345 0.00030 0.00002 -0.00011 -0.00011 2.24333 A6 2.09352 0.00009 -0.00299 0.00087 -0.00210 2.09143 A7 2.05990 0.00051 0.00443 0.00003 0.00451 2.06441 A8 1.38707 0.00023 0.00759 0.00062 0.00822 1.39529 A9 2.16645 0.00032 -0.00344 -0.00068 -0.00414 2.16231 A10 0.72575 0.00022 -0.00061 -0.00030 -0.00090 0.72485 A11 0.82134 0.00026 -0.00118 0.00032 -0.00086 0.82048 A12 0.81063 0.00019 0.00000 0.00055 0.00055 0.81118 A13 2.00841 -0.00027 0.00043 -0.00172 -0.00129 2.00712 A14 2.09105 -0.00002 -0.00362 0.00041 -0.00320 2.08785 A15 1.40517 0.00027 0.00675 -0.00019 0.00655 1.41172 A16 2.07403 0.00065 0.00423 -0.00062 0.00365 2.07768 A17 2.08866 -0.00018 0.00124 0.00203 0.00326 2.09192 A18 1.51760 0.00013 -0.00073 -0.00145 -0.00215 1.51545 A19 1.48885 0.00008 0.00384 -0.00003 0.00381 1.49266 A20 2.24905 0.00043 0.00170 -0.00022 0.00147 2.25052 A21 2.16630 0.00050 -0.00143 -0.00066 -0.00209 2.16421 A22 0.72627 0.00032 -0.00045 -0.00044 -0.00088 0.72539 A23 0.81381 0.00030 0.00036 0.00036 0.00072 0.81453 A24 0.82286 0.00037 -0.00067 0.00040 -0.00027 0.82259 A25 2.13158 -0.00024 -0.00281 -0.00016 -0.00296 2.12862 A26 2.06254 0.00005 0.00156 -0.00025 0.00132 2.06386 A27 1.70190 -0.00012 0.00091 0.00033 0.00124 1.70314 A28 1.88762 -0.00002 0.00065 0.00102 0.00168 1.88930 A29 2.06022 0.00005 0.00125 0.00014 0.00140 2.06162 A30 1.69476 -0.00024 0.00006 0.00062 0.00069 1.69544 A31 1.88578 -0.00018 -0.00082 0.00091 0.00009 1.88587 A32 1.91519 -0.00006 -0.00326 -0.00174 -0.00500 1.91020 A33 1.53320 -0.00022 -0.00357 -0.00191 -0.00548 1.52772 A34 1.92266 -0.00007 -0.00371 -0.00236 -0.00608 1.91658 A35 1.54144 -0.00020 -0.00436 -0.00260 -0.00696 1.53448 A36 2.14661 -0.00006 -0.00309 -0.00213 -0.00523 2.14139 A37 0.89740 0.00015 -0.00037 0.00018 -0.00019 0.89721 A38 1.00295 0.00022 -0.00184 0.00047 -0.00136 1.00159 A39 1.00190 0.00023 -0.00175 0.00057 -0.00118 1.00072 A40 0.93172 0.00018 -0.00400 0.00078 -0.00322 0.92850 A41 0.75210 0.00022 -0.00018 0.00052 0.00033 0.75244 A42 0.75108 0.00015 0.00001 0.00049 0.00049 0.75157 A43 0.72603 0.00033 -0.00058 -0.00031 -0.00088 0.72515 A44 0.82335 0.00031 -0.00133 0.00030 -0.00103 0.82233 A45 1.48034 0.00017 0.00482 0.00083 0.00565 1.48599 A46 2.08519 0.00055 0.00196 -0.00114 0.00088 2.08607 A47 0.81192 0.00031 0.00013 0.00066 0.00078 0.81270 A48 1.51192 0.00016 -0.00020 -0.00086 -0.00103 1.51090 A49 1.41556 0.00016 0.00477 -0.00080 0.00398 1.41954 A50 2.16014 0.00054 -0.00230 0.00000 -0.00231 2.15782 A51 2.24071 0.00046 0.00202 0.00064 0.00266 2.24336 A52 2.01011 -0.00038 0.00031 -0.00212 -0.00181 2.00830 A53 2.08973 -0.00021 0.00157 0.00147 0.00304 2.09277 A54 2.08951 0.00013 -0.00282 0.00100 -0.00180 2.08771 A55 0.72580 0.00022 -0.00030 -0.00047 -0.00076 0.72504 A56 0.80864 0.00023 0.00086 0.00063 0.00149 0.81012 A57 1.39951 0.00014 0.00607 -0.00033 0.00575 1.40526 A58 1.51482 0.00012 -0.00115 -0.00159 -0.00271 1.51211 A59 2.15950 0.00038 -0.00068 -0.00032 -0.00101 2.15848 A60 0.82135 0.00025 -0.00070 0.00039 -0.00031 0.82104 A61 2.07372 0.00042 0.00308 -0.00122 0.00188 2.07560 A62 1.47074 0.00014 0.00541 0.00091 0.00633 1.47706 A63 2.23369 0.00037 0.00268 0.00044 0.00309 2.23678 A64 2.01115 -0.00032 0.00019 -0.00175 -0.00155 2.00960 A65 2.09385 0.00014 -0.00323 0.00047 -0.00275 2.09110 A66 2.09046 -0.00016 0.00125 0.00193 0.00316 2.09362 A67 0.89936 0.00015 -0.00071 0.00008 -0.00063 0.89874 A68 1.00654 0.00017 -0.00273 0.00016 -0.00258 1.00397 A69 1.69892 -0.00028 0.00068 0.00023 0.00092 1.69984 A70 1.90587 0.00002 -0.00205 -0.00091 -0.00296 1.90292 A71 1.00728 0.00019 -0.00245 0.00031 -0.00215 1.00513 A72 0.93783 0.00011 -0.00518 0.00037 -0.00482 0.93301 A73 0.75315 0.00014 -0.00040 0.00043 0.00002 0.75317 A74 1.89330 -0.00024 -0.00071 0.00038 -0.00034 1.89296 A75 1.52276 -0.00009 -0.00227 -0.00098 -0.00325 1.51951 A76 1.70646 -0.00015 -0.00092 0.00011 -0.00081 1.70565 A77 1.89888 0.00004 -0.00082 -0.00067 -0.00149 1.89739 A78 0.75429 0.00015 -0.00045 0.00029 -0.00018 0.75412 A79 1.89579 -0.00010 -0.00194 0.00045 -0.00150 1.89429 A80 1.51515 -0.00009 -0.00111 -0.00071 -0.00181 1.51334 A81 2.12662 0.00005 -0.00053 -0.00061 -0.00114 2.12548 A82 2.13198 -0.00028 -0.00269 -0.00024 -0.00291 2.12907 A83 2.05944 0.00007 0.00167 -0.00013 0.00154 2.06098 A84 2.06060 0.00008 0.00125 0.00029 0.00154 2.06214 D1 3.10839 -0.00003 0.00380 0.00139 0.00520 3.11359 D2 0.22765 0.00059 0.00349 0.00256 0.00605 0.23370 D3 2.27302 0.00046 0.00083 0.00057 0.00138 2.27440 D4 1.92957 0.00033 0.00021 0.00076 0.00095 1.93052 D5 -0.49404 -0.00092 0.00294 0.00213 0.00511 -0.48893 D6 2.90840 -0.00030 0.00264 0.00330 0.00596 2.91436 D7 -1.32942 -0.00043 -0.00002 0.00131 0.00130 -1.32812 D8 -1.67287 -0.00056 -0.00065 0.00150 0.00087 -1.67200 D9 1.21298 -0.00031 0.00888 0.00319 0.01208 1.22506 D10 -1.66775 0.00030 0.00857 0.00436 0.01293 -1.65483 D11 0.37761 0.00017 0.00592 0.00237 0.00827 0.38588 D12 0.03416 0.00004 0.00529 0.00256 0.00784 0.04200 D13 -2.54586 -0.00002 -0.00442 -0.00253 -0.00695 -2.55281 D14 -2.99997 -0.00014 -0.00612 -0.00250 -0.00863 -3.00859 D15 -2.12803 -0.00014 -0.00329 -0.00274 -0.00603 -2.13406 D16 2.00673 -0.00009 -0.00473 -0.00236 -0.00710 1.99963 D17 -2.09312 0.00011 0.00429 0.00095 0.00525 -2.08788 D18 -2.54723 -0.00001 0.00259 0.00098 0.00357 -2.54366 D19 -1.67529 -0.00001 0.00542 0.00074 0.00617 -1.66913 D20 2.45947 0.00003 0.00399 0.00112 0.00510 2.46457 D21 -3.11106 0.00002 0.00455 0.00185 0.00638 -3.10467 D22 2.71802 -0.00010 0.00284 0.00188 0.00471 2.72273 D23 -2.69322 -0.00010 0.00567 0.00164 0.00730 -2.68592 D24 1.44153 -0.00005 0.00424 0.00202 0.00624 1.44777 D25 -2.00539 -0.00003 -0.00677 -0.00022 -0.00700 -2.01239 D26 0.49900 0.00099 -0.00205 -0.00228 -0.00435 0.49465 D27 -2.90312 0.00037 -0.00170 -0.00350 -0.00521 -2.90833 D28 1.33142 0.00060 0.00221 -0.00112 0.00109 1.33251 D29 1.67025 0.00070 0.00351 -0.00097 0.00254 1.67280 D30 -3.11933 -0.00016 -0.00654 -0.00104 -0.00759 -3.12692 D31 -0.23826 -0.00078 -0.00619 -0.00226 -0.00845 -0.24671 D32 -2.28692 -0.00055 -0.00228 0.00012 -0.00215 -2.28906 D33 -1.94808 -0.00045 -0.00097 0.00027 -0.00070 -1.94878 D34 -1.23113 0.00028 -0.00764 -0.00188 -0.00952 -1.24065 D35 1.64994 -0.00033 -0.00729 -0.00310 -0.01038 1.63956 D36 -0.39871 -0.00011 -0.00337 -0.00072 -0.00408 -0.40279 D37 -0.05987 -0.00001 -0.00207 -0.00056 -0.00263 -0.06250 D38 2.54762 0.00003 0.00476 0.00261 0.00737 2.55499 D39 3.00038 0.00011 0.00621 0.00256 0.00877 3.00916 D40 2.14170 0.00003 0.00194 0.00183 0.00377 2.14548 D41 -1.99068 0.00006 0.00257 0.00195 0.00453 -1.98615 D42 3.09251 0.00007 -0.00191 -0.00052 -0.00242 3.09009 D43 -2.73791 0.00015 -0.00046 -0.00057 -0.00102 -2.73893 D44 2.68660 0.00007 -0.00473 -0.00130 -0.00602 2.68058 D45 -1.44578 0.00010 -0.00410 -0.00118 -0.00526 -1.45105 D46 2.07625 -0.00005 -0.00143 0.00051 -0.00092 2.07533 D47 2.52901 0.00003 0.00002 0.00046 0.00049 2.52950 D48 1.67033 -0.00005 -0.00425 -0.00026 -0.00451 1.66582 D49 -2.46205 -0.00002 -0.00361 -0.00014 -0.00376 -2.46581 D50 2.02022 0.00008 0.00453 -0.00021 0.00432 2.02453 D51 1.67325 -0.00007 -0.00575 -0.00065 -0.00641 1.66683 D52 2.68986 0.00008 -0.00595 -0.00160 -0.00755 2.68231 D53 2.14388 0.00002 0.00063 0.00127 0.00190 2.14578 D54 -2.45287 -0.00010 -0.00481 -0.00145 -0.00626 -2.45913 D55 -1.43626 0.00005 -0.00501 -0.00240 -0.00739 -1.44365 D56 -1.98224 -0.00001 0.00157 0.00047 0.00206 -1.98018 D57 2.07626 -0.00008 -0.00234 0.00029 -0.00206 2.07420 D58 3.09287 0.00007 -0.00254 -0.00066 -0.00319 3.08968 D59 2.54690 0.00001 0.00405 0.00220 0.00625 2.55315 D60 2.52857 0.00000 -0.00059 0.00037 -0.00023 2.52834 D61 -2.73801 0.00015 -0.00079 -0.00059 -0.00137 -2.73937 D62 2.99920 0.00009 0.00579 0.00228 0.00808 3.00728 D63 0.94005 -0.00024 -0.00467 0.00117 -0.00352 0.93653 D64 -2.69550 -0.00011 0.00568 0.00179 0.00748 -2.68802 D65 -1.67649 -0.00003 0.00519 0.00056 0.00577 -1.67072 D66 -2.12831 -0.00013 -0.00355 -0.00284 -0.00639 -2.13470 D67 1.43402 -0.00001 0.00569 0.00223 0.00790 1.44193 D68 2.45304 0.00007 0.00520 0.00100 0.00619 2.45923 D69 2.00121 -0.00004 -0.00354 -0.00240 -0.00597 1.99525 D70 -3.11038 0.00000 0.00412 0.00178 0.00591 -3.10448 D71 -2.09137 0.00008 0.00364 0.00055 0.00420 -2.08717 D72 -2.54319 -0.00002 -0.00511 -0.00285 -0.00797 -2.55116 D73 2.71865 -0.00012 0.00286 0.00187 0.00473 2.72337 D74 -2.54552 -0.00004 0.00237 0.00064 0.00302 -2.54251 D75 -2.99735 -0.00015 -0.00637 -0.00276 -0.00914 -3.00649 D76 -0.95904 0.00020 0.00612 0.00015 0.00628 -0.95276 D77 2.42236 0.00003 0.00427 -0.00040 0.00388 2.42625 D78 -2.41825 -0.00006 -0.00389 -0.00042 -0.00432 -2.42257 D79 -3.13086 -0.00003 -0.00123 -0.00062 -0.00185 -3.13271 D80 3.13055 0.00006 0.00170 0.00078 0.00249 3.13304 D81 -1.71006 -0.00003 -0.00646 0.00076 -0.00572 -1.71577 D82 -2.42267 0.00000 -0.00380 0.00055 -0.00325 -2.42592 D83 1.69459 0.00009 0.00846 0.00037 0.00885 1.70344 D84 3.13717 0.00000 0.00030 0.00035 0.00064 3.13781 D85 2.42455 0.00003 0.00296 0.00014 0.00311 2.42766 D86 -0.40253 -0.00012 -0.00243 -0.00068 -0.00310 -0.40564 D87 -0.06309 -0.00002 -0.00129 -0.00066 -0.00195 -0.06504 D88 -1.24237 0.00031 -0.00503 -0.00136 -0.00640 -1.24877 D89 1.62832 -0.00024 -0.00374 -0.00168 -0.00543 1.62289 D90 -2.27840 -0.00060 -0.00168 -0.00074 -0.00241 -2.28081 D91 -1.93895 -0.00051 -0.00054 -0.00072 -0.00126 -1.94021 D92 -3.11823 -0.00018 -0.00428 -0.00142 -0.00571 -3.12394 D93 -0.24755 -0.00073 -0.00300 -0.00173 -0.00474 -0.25228 D94 1.33657 0.00058 0.00045 -0.00102 -0.00058 1.33600 D95 1.67602 0.00068 0.00159 -0.00100 0.00057 1.67659 D96 0.49674 0.00101 -0.00215 -0.00169 -0.00388 0.49287 D97 -2.91576 0.00046 -0.00086 -0.00201 -0.00290 -2.91866 D98 0.38213 0.00020 0.00537 0.00202 0.00738 0.38950 D99 0.03842 0.00007 0.00449 0.00215 0.00665 0.04507 D100 1.22477 -0.00034 0.00778 0.00226 0.01004 1.23482 D101 -1.64574 0.00021 0.00644 0.00263 0.00907 -1.63667 D102 -1.33764 -0.00037 -0.00011 0.00233 0.00222 -1.33542 D103 -1.68134 -0.00050 -0.00099 0.00247 0.00149 -1.67985 D104 -0.49499 -0.00091 0.00230 0.00257 0.00489 -0.49010 D105 2.91768 -0.00036 0.00096 0.00295 0.00391 2.92159 D106 2.26232 0.00054 0.00426 0.00116 0.00542 2.26773 D107 1.91861 0.00042 0.00339 0.00130 0.00469 1.92330 D108 3.10496 0.00001 0.00667 0.00140 0.00808 3.11305 D109 0.23445 0.00056 0.00534 0.00177 0.00711 0.24156 Item Value Threshold Converged? Maximum Force 0.000792 0.000450 NO RMS Force 0.000151 0.000300 YES Maximum Displacement 0.019950 0.001800 NO RMS Displacement 0.003101 0.001200 NO Predicted change in Energy=-1.701800D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.363203 -0.186243 0.026746 2 1 0 2.280812 0.364075 0.121772 3 1 0 1.441417 -1.238651 0.219157 4 6 0 -1.053515 -0.206240 0.054154 5 1 0 -1.108856 -1.258942 0.254141 6 1 0 -1.975735 0.329433 0.182936 7 1 0 0.144226 1.530942 0.209061 8 6 0 0.153430 0.455101 0.199187 9 6 0 -1.082022 -0.461008 -2.121066 10 1 0 -2.002431 -1.006215 -2.218625 11 1 0 -1.152084 0.589711 -2.326659 12 6 0 1.334596 -0.458477 -2.156166 13 1 0 1.398022 0.592706 -2.360320 14 1 0 2.254206 -1.001792 -2.270057 15 1 0 0.128164 -2.188025 -2.284461 16 6 0 0.126802 -1.112026 -2.291812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074191 0.000000 3 H 1.072708 1.811850 0.000000 4 C 2.416955 3.383425 2.705140 0.000000 5 H 2.704342 3.760526 2.550594 1.072958 0.000000 6 H 3.382132 4.257127 3.759937 1.074253 1.810934 7 H 2.113733 2.436021 3.058341 2.115746 3.058709 8 C 1.380075 2.130735 2.127934 1.383880 2.129397 9 C 3.266147 4.125499 3.528331 2.190274 2.505798 10 H 4.128139 5.069648 4.225743 2.589580 2.641386 11 H 3.530904 4.222618 4.068210 2.512274 3.174888 12 C 2.200008 2.600176 2.502447 3.263772 3.524313 13 H 2.511186 2.644309 3.163772 3.532426 4.067978 14 H 2.595054 2.754477 2.629242 4.120179 4.212824 15 H 3.297595 4.115467 2.982289 3.285264 2.972863 16 C 2.785941 3.555843 2.837113 2.777976 2.833780 6 7 8 9 10 6 H 0.000000 7 H 2.436912 0.000000 8 C 2.132932 1.075926 0.000000 9 C 2.594599 3.301673 2.783734 0.000000 10 H 2.748120 4.115698 3.553730 1.074207 0.000000 11 H 2.654094 2.999369 2.846469 1.072934 1.811558 12 C 4.129224 3.311958 2.788811 2.416874 3.382258 13 H 4.233167 3.008989 2.849390 2.705213 3.760281 14 H 5.067715 4.124655 3.554287 3.383055 4.256950 15 H 4.105124 4.477570 3.627019 2.115145 2.437303 16 C 3.552865 3.638675 2.943072 1.383559 2.133117 11 12 13 14 15 11 H 0.000000 12 C 2.703949 0.000000 13 H 2.550330 1.072700 0.000000 14 H 3.760172 1.074172 1.812076 0.000000 15 H 3.058862 2.112647 3.057901 2.434628 0.000000 16 C 2.129008 1.379961 2.127629 2.130369 1.076025 16 16 C 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 1.074600 1.205373 -0.250038 2 1 0 1.367567 2.123130 0.225126 3 1 0 0.891335 1.276909 -1.304551 4 6 0 1.058964 -1.211522 -0.256984 5 1 0 0.880800 -1.273649 -1.313221 6 1 0 1.352317 -2.133939 0.208966 7 1 0 1.823530 -0.010697 1.308212 8 6 0 1.441439 -0.004921 0.302434 9 6 0 -1.069856 -1.205176 0.258172 10 1 0 -1.363466 -2.125673 -0.211294 11 1 0 -0.899423 -1.268349 1.315598 12 6 0 -1.067490 1.211688 0.251403 13 1 0 -0.893646 1.281962 1.307588 14 1 0 -1.349562 2.131226 -0.226853 15 1 0 -1.804574 0.001762 -1.315780 16 6 0 -1.438471 0.004111 -0.303953 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5615650 3.6714896 2.3322529 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 227.7836537143 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) = -231.615381289 A.U. after 11 cycles Convg = 0.3255D-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 -0.000839358 -0.000991262 -0.009691606 2 1 0.000165321 -0.000172496 0.000000035 3 1 0.000111770 0.000021645 0.000115266 4 6 0.000434330 -0.001102969 -0.012253644 5 1 -0.000145301 0.000020557 0.000007807 6 1 -0.000151249 -0.000101962 -0.000052051 7 1 0.000052769 -0.000017510 -0.000777370 8 6 -0.000031952 -0.000514412 0.000794678 9 6 0.000779174 0.001176034 0.012636733 10 1 -0.000122413 0.000122638 -0.000135887 11 1 -0.000199685 0.000042442 0.000095743 12 6 -0.000493419 0.000910676 0.009517097 13 1 0.000138178 0.000095753 0.000165446 14 1 0.000175045 0.000211298 -0.000102117 15 1 -0.000015319 0.000035303 0.000313559 16 6 0.000142111 0.000264267 -0.000633689 ------------------------------------------------------------------- Cartesian Forces: Max 0.012636733 RMS 0.003237070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002553883 RMS 0.000473633 Search for a local minimum. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 DE= -4.08D-05 DEPred=-1.70D-05 R= 2.40D+00 SS= 1.41D+00 RLast= 6.98D-02 DXNew= 2.4000D+00 2.0942D-01 Trust test= 2.40D+00 RLast= 6.98D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00719 0.01272 0.01823 0.01919 0.02496 Eigenvalues --- 0.03321 0.03788 0.04004 0.04056 0.04167 Eigenvalues --- 0.04375 0.04660 0.04796 0.05406 0.05456 Eigenvalues --- 0.05670 0.05952 0.06242 0.06531 0.06657 Eigenvalues --- 0.07065 0.07882 0.09404 0.09542 0.09774 Eigenvalues --- 0.10367 0.25794 0.26076 0.26298 0.26374 Eigenvalues --- 0.27520 0.27953 0.29107 0.29497 0.32020 Eigenvalues --- 0.32343 0.33184 0.36420 0.36539 0.39059 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-4.30131682D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.86404 -1.30195 0.75118 -0.31327 Iteration 1 RMS(Cart)= 0.00154138 RMS(Int)= 0.00000472 Iteration 2 RMS(Cart)= 0.00000265 RMS(Int)= 0.00000339 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000339 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000089 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02993 0.00052 0.00004 0.00007 0.00011 2.03003 R2 2.02712 0.00034 0.00000 0.00018 0.00018 2.02731 R3 2.60796 0.00034 -0.00117 0.00023 -0.00094 2.60702 R4 4.15741 -0.00195 -0.00003 0.00000 -0.00002 4.15739 R5 4.74545 -0.00106 -0.00015 0.00008 -0.00006 4.74540 R6 4.90394 -0.00110 0.00141 0.00051 0.00192 4.90586 R7 5.26467 -0.00113 -0.00195 0.00039 -0.00156 5.26311 R8 4.91362 -0.00114 -0.00036 -0.00049 -0.00085 4.91278 R9 4.72894 -0.00095 0.00226 0.00178 0.00404 4.73298 R10 5.36137 -0.00045 -0.00172 0.00142 -0.00032 5.36105 R11 2.02760 0.00045 -0.00007 0.00019 0.00012 2.02771 R12 2.03004 0.00068 -0.00001 0.00009 0.00008 2.03013 R13 2.61515 0.00046 -0.00114 0.00025 -0.00088 2.61427 R14 4.13902 -0.00255 -0.00002 0.00000 -0.00002 4.13900 R15 4.89360 -0.00148 0.00187 0.00056 0.00242 4.89602 R16 4.74751 -0.00138 -0.00049 0.00024 -0.00025 4.74726 R17 5.24961 -0.00129 -0.00146 0.00190 0.00043 5.25005 R18 4.73527 -0.00133 0.00111 0.00102 0.00213 4.73740 R19 5.35507 -0.00047 -0.00141 0.00332 0.00190 5.35697 R20 4.90308 -0.00151 0.00051 -0.00007 0.00044 4.90353 R21 2.03321 -0.00003 0.00031 -0.00039 -0.00007 2.03313 R22 5.26049 -0.00142 -0.00225 0.00018 -0.00207 5.25843 R23 5.37905 -0.00058 -0.00319 0.00052 -0.00268 5.37637 R24 5.27009 -0.00113 -0.00348 0.00075 -0.00273 5.26736 R25 5.38457 -0.00051 -0.00628 0.00008 -0.00621 5.37836 R26 5.56160 -0.00063 -0.00266 0.00176 -0.00090 5.56070 R27 2.02996 0.00066 0.00013 0.00002 0.00015 2.03011 R28 2.02755 0.00050 0.00001 0.00015 0.00016 2.02772 R29 2.61455 0.00048 -0.00101 0.00037 -0.00064 2.61391 R30 2.02711 0.00040 -0.00006 0.00019 0.00013 2.02724 R31 2.02989 0.00051 0.00004 0.00005 0.00009 2.02998 R32 2.60775 0.00034 -0.00133 0.00037 -0.00095 2.60679 R33 2.03339 -0.00003 0.00024 -0.00036 -0.00012 2.03327 A1 2.00916 -0.00018 -0.00210 -0.00002 -0.00212 2.00705 A2 2.09403 -0.00016 0.00220 -0.00015 0.00205 2.09609 A3 1.48402 0.00004 0.00155 -0.00009 0.00146 1.48548 A4 1.51677 0.00009 -0.00245 -0.00052 -0.00296 1.51381 A5 2.24333 0.00038 -0.00012 -0.00026 -0.00039 2.24295 A6 2.09143 0.00002 -0.00001 -0.00025 -0.00026 2.09117 A7 2.06441 0.00053 0.00148 0.00103 0.00251 2.06692 A8 1.39529 0.00021 0.00295 0.00122 0.00418 1.39947 A9 2.16231 0.00037 -0.00141 0.00027 -0.00115 2.16115 A10 0.72485 0.00029 -0.00055 -0.00004 -0.00059 0.72425 A11 0.82048 0.00035 -0.00017 0.00004 -0.00012 0.82036 A12 0.81118 0.00030 0.00037 0.00002 0.00039 0.81157 A13 2.00712 -0.00019 -0.00176 -0.00007 -0.00183 2.00529 A14 2.08785 -0.00003 -0.00069 0.00004 -0.00064 2.08720 A15 1.41172 0.00022 0.00194 0.00040 0.00234 1.41407 A16 2.07768 0.00065 0.00080 0.00051 0.00131 2.07899 A17 2.09192 -0.00021 0.00229 -0.00018 0.00211 2.09403 A18 1.51545 0.00012 -0.00135 0.00012 -0.00124 1.51421 A19 1.49266 0.00004 0.00131 -0.00021 0.00109 1.49375 A20 2.25052 0.00047 0.00035 -0.00028 0.00007 2.25059 A21 2.16421 0.00051 -0.00092 -0.00006 -0.00099 2.16323 A22 0.72539 0.00038 -0.00063 -0.00005 -0.00068 0.72471 A23 0.81453 0.00038 0.00029 -0.00021 0.00008 0.81461 A24 0.82259 0.00043 0.00004 -0.00020 -0.00016 0.82243 A25 2.12862 -0.00022 -0.00100 -0.00037 -0.00138 2.12724 A26 2.06386 0.00003 0.00021 -0.00020 0.00000 2.06386 A27 1.70314 -0.00007 0.00026 -0.00051 -0.00025 1.70289 A28 1.88930 0.00001 0.00081 -0.00043 0.00038 1.88969 A29 2.06162 0.00004 0.00046 0.00002 0.00048 2.06210 A30 1.69544 -0.00017 0.00041 0.00006 0.00046 1.69590 A31 1.88587 -0.00012 0.00037 -0.00003 0.00034 1.88621 A32 1.91020 -0.00002 -0.00255 -0.00141 -0.00396 1.90623 A33 1.52772 -0.00018 -0.00279 -0.00143 -0.00422 1.52349 A34 1.91658 -0.00004 -0.00329 -0.00198 -0.00526 1.91132 A35 1.53448 -0.00017 -0.00366 -0.00199 -0.00565 1.52883 A36 2.14139 0.00002 -0.00300 -0.00201 -0.00500 2.13638 A37 0.89721 0.00032 -0.00019 -0.00005 -0.00024 0.89697 A38 1.00159 0.00036 -0.00034 -0.00002 -0.00035 1.00124 A39 1.00072 0.00036 -0.00021 -0.00015 -0.00036 1.00036 A40 0.92850 0.00032 -0.00067 -0.00013 -0.00080 0.92770 A41 0.75244 0.00027 0.00028 -0.00015 0.00013 0.75257 A42 0.75157 0.00023 0.00027 -0.00007 0.00020 0.75177 A43 0.72515 0.00039 -0.00056 -0.00003 -0.00059 0.72456 A44 0.82233 0.00041 -0.00023 0.00001 -0.00022 0.82211 A45 1.48599 0.00010 0.00232 0.00021 0.00253 1.48851 A46 2.08607 0.00060 -0.00034 0.00000 -0.00035 2.08572 A47 0.81270 0.00041 0.00053 0.00001 0.00054 0.81324 A48 1.51090 0.00014 -0.00072 0.00043 -0.00030 1.51060 A49 1.41954 0.00016 0.00081 -0.00007 0.00073 1.42028 A50 2.15782 0.00058 -0.00043 0.00084 0.00041 2.15824 A51 2.24336 0.00051 0.00120 0.00036 0.00155 2.24491 A52 2.00830 -0.00027 -0.00219 -0.00008 -0.00227 2.00604 A53 2.09277 -0.00024 0.00180 -0.00021 0.00158 2.09435 A54 2.08771 0.00006 0.00017 -0.00028 -0.00012 2.08759 A55 0.72504 0.00028 -0.00062 -0.00003 -0.00066 0.72438 A56 0.81012 0.00031 0.00069 -0.00002 0.00067 0.81079 A57 1.40526 0.00012 0.00163 0.00017 0.00180 1.40706 A58 1.51211 0.00011 -0.00160 -0.00003 -0.00163 1.51049 A59 2.15848 0.00038 -0.00039 0.00017 -0.00022 2.15826 A60 0.82104 0.00032 0.00001 -0.00018 -0.00016 0.82088 A61 2.07560 0.00044 -0.00012 -0.00011 -0.00023 2.07537 A62 1.47706 0.00010 0.00262 0.00067 0.00328 1.48035 A63 2.23678 0.00041 0.00122 0.00025 0.00146 2.23824 A64 2.00960 -0.00023 -0.00181 -0.00014 -0.00195 2.00765 A65 2.09110 0.00009 -0.00047 -0.00007 -0.00054 2.09056 A66 2.09362 -0.00018 0.00212 0.00006 0.00217 2.09579 A67 0.89874 0.00031 -0.00038 -0.00022 -0.00060 0.89813 A68 1.00397 0.00032 -0.00090 -0.00034 -0.00125 1.00272 A69 1.69984 -0.00022 0.00010 -0.00063 -0.00054 1.69930 A70 1.90292 0.00005 -0.00143 -0.00069 -0.00212 1.90080 A71 1.00513 0.00033 -0.00066 -0.00042 -0.00108 1.00405 A72 0.93301 0.00025 -0.00141 -0.00050 -0.00191 0.93111 A73 0.75317 0.00020 0.00011 -0.00022 -0.00010 0.75307 A74 1.89296 -0.00020 -0.00020 -0.00100 -0.00120 1.89176 A75 1.51951 -0.00006 -0.00155 -0.00065 -0.00220 1.51731 A76 1.70565 -0.00008 -0.00037 -0.00045 -0.00082 1.70483 A77 1.89739 0.00006 -0.00089 -0.00046 -0.00135 1.89605 A78 0.75412 0.00023 -0.00006 -0.00027 -0.00033 0.75379 A79 1.89429 -0.00003 -0.00040 -0.00048 -0.00088 1.89342 A80 1.51334 -0.00008 -0.00097 -0.00030 -0.00127 1.51207 A81 2.12548 0.00011 -0.00086 -0.00066 -0.00152 2.12396 A82 2.12907 -0.00025 -0.00106 -0.00038 -0.00145 2.12762 A83 2.06098 0.00006 0.00032 -0.00010 0.00021 2.06120 A84 2.06214 0.00006 0.00064 0.00008 0.00072 2.06286 D1 3.11359 -0.00006 0.00237 0.00003 0.00240 3.11598 D2 0.23370 0.00055 0.00379 0.00245 0.00624 0.23994 D3 2.27440 0.00050 0.00096 0.00031 0.00127 2.27567 D4 1.93052 0.00036 0.00098 0.00040 0.00138 1.93190 D5 -0.48893 -0.00090 0.00205 -0.00099 0.00105 -0.48788 D6 2.91436 -0.00029 0.00346 0.00144 0.00489 2.91926 D7 -1.32812 -0.00034 0.00063 -0.00070 -0.00008 -1.32819 D8 -1.67200 -0.00049 0.00065 -0.00062 0.00003 -1.67196 D9 1.22506 -0.00035 0.00515 0.00069 0.00584 1.23091 D10 -1.65483 0.00026 0.00657 0.00312 0.00969 -1.64514 D11 0.38588 0.00021 0.00374 0.00098 0.00472 0.39060 D12 0.04200 0.00007 0.00376 0.00106 0.00483 0.04682 D13 -2.55281 0.00007 -0.00380 -0.00026 -0.00406 -2.55687 D14 -3.00859 -0.00001 -0.00431 -0.00018 -0.00449 -3.01308 D15 -2.13406 -0.00007 -0.00378 -0.00082 -0.00460 -2.13866 D16 1.99963 -0.00004 -0.00364 -0.00013 -0.00377 1.99586 D17 -2.08788 0.00010 0.00203 0.00051 0.00254 -2.08533 D18 -2.54366 0.00002 0.00152 0.00059 0.00212 -2.54154 D19 -1.66913 -0.00003 0.00206 -0.00005 0.00201 -1.66712 D20 2.46457 -0.00001 0.00219 0.00064 0.00283 2.46740 D21 -3.10467 0.00003 0.00294 0.00060 0.00355 -3.10112 D22 2.72273 -0.00005 0.00244 0.00069 0.00312 2.72585 D23 -2.68592 -0.00011 0.00297 0.00004 0.00301 -2.68291 D24 1.44777 -0.00008 0.00311 0.00073 0.00384 1.45161 D25 -2.01239 -0.00005 -0.00204 -0.00067 -0.00271 -2.01510 D26 0.49465 0.00097 -0.00198 0.00110 -0.00087 0.49378 D27 -2.90833 0.00036 -0.00342 -0.00135 -0.00477 -2.91310 D28 1.33251 0.00050 0.00008 0.00099 0.00107 1.33358 D29 1.67280 0.00061 0.00057 0.00105 0.00163 1.67442 D30 -3.12692 -0.00009 -0.00281 0.00060 -0.00221 -3.12913 D31 -0.24671 -0.00070 -0.00426 -0.00185 -0.00611 -0.25282 D32 -2.28906 -0.00056 -0.00075 0.00049 -0.00027 -2.28933 D33 -1.94878 -0.00045 -0.00026 0.00055 0.00029 -1.94849 D34 -1.24065 0.00033 -0.00350 0.00056 -0.00294 -1.24359 D35 1.63956 -0.00028 -0.00495 -0.00189 -0.00684 1.63271 D36 -0.40279 -0.00014 -0.00144 0.00044 -0.00100 -0.40379 D37 -0.06250 -0.00003 -0.00095 0.00051 -0.00044 -0.06295 D38 2.55499 -0.00007 0.00396 -0.00024 0.00371 2.55870 D39 3.00916 -0.00003 0.00440 -0.00012 0.00428 3.01343 D40 2.14548 -0.00004 0.00250 -0.00053 0.00197 2.14745 D41 -1.98615 0.00002 0.00269 -0.00084 0.00186 -1.98429 D42 3.09009 0.00005 -0.00096 0.00040 -0.00056 3.08953 D43 -2.73893 0.00009 -0.00052 0.00052 0.00000 -2.73892 D44 2.68058 0.00009 -0.00242 0.00012 -0.00230 2.67828 D45 -1.45105 0.00014 -0.00222 -0.00020 -0.00241 -1.45346 D46 2.07533 -0.00008 0.00013 0.00027 0.00040 2.07573 D47 2.52950 -0.00004 0.00057 0.00039 0.00096 2.53046 D48 1.66582 -0.00004 -0.00133 -0.00002 -0.00134 1.66448 D49 -2.46581 0.00001 -0.00113 -0.00033 -0.00146 -2.46726 D50 2.02453 0.00008 0.00110 -0.00013 0.00097 2.02551 D51 1.66683 -0.00005 -0.00206 0.00014 -0.00193 1.66491 D52 2.68231 0.00010 -0.00303 0.00009 -0.00295 2.67936 D53 2.14578 -0.00004 0.00161 -0.00028 0.00133 2.14711 D54 -2.45913 -0.00005 -0.00270 -0.00091 -0.00361 -2.46274 D55 -1.44365 0.00010 -0.00367 -0.00096 -0.00463 -1.44828 D56 -1.98018 -0.00004 0.00097 -0.00133 -0.00036 -1.98054 D57 2.07420 -0.00008 -0.00030 0.00061 0.00030 2.07451 D58 3.08968 0.00007 -0.00127 0.00056 -0.00072 3.08896 D59 2.55315 -0.00007 0.00337 0.00019 0.00356 2.55671 D60 2.52834 -0.00004 0.00032 0.00062 0.00094 2.52927 D61 -2.73937 0.00010 -0.00065 0.00057 -0.00008 -2.73946 D62 3.00728 -0.00004 0.00399 0.00020 0.00419 3.01147 D63 0.93653 -0.00030 -0.00017 0.00010 -0.00007 0.93646 D64 -2.68802 -0.00012 0.00313 0.00028 0.00342 -2.68461 D65 -1.67072 -0.00003 0.00186 0.00034 0.00220 -1.66852 D66 -2.13470 -0.00006 -0.00385 -0.00067 -0.00453 -2.13923 D67 1.44193 -0.00006 0.00367 0.00099 0.00466 1.44659 D68 2.45923 0.00002 0.00240 0.00105 0.00344 2.46267 D69 1.99525 -0.00001 -0.00331 0.00004 -0.00328 1.99196 D70 -3.10448 0.00002 0.00277 0.00062 0.00340 -3.10107 D71 -2.08717 0.00010 0.00150 0.00068 0.00218 -2.08499 D72 -2.55116 0.00007 -0.00421 -0.00033 -0.00454 -2.55570 D73 2.72337 -0.00006 0.00243 0.00056 0.00299 2.72636 D74 -2.54251 0.00003 0.00115 0.00062 0.00177 -2.54074 D75 -3.00649 -0.00001 -0.00456 -0.00039 -0.00495 -3.01145 D76 -0.95276 0.00024 0.00191 0.00069 0.00260 -0.95016 D77 2.42625 -0.00003 0.00090 0.00003 0.00093 2.42718 D78 -2.42257 0.00001 -0.00159 -0.00038 -0.00197 -2.42453 D79 -3.13271 -0.00002 -0.00091 -0.00058 -0.00148 -3.13420 D80 3.13304 0.00005 0.00123 0.00068 0.00191 3.13495 D81 -1.71577 0.00009 -0.00126 0.00027 -0.00099 -1.71676 D82 -2.42592 0.00006 -0.00057 0.00007 -0.00050 -2.42642 D83 1.70344 -0.00004 0.00291 0.00071 0.00361 1.70705 D84 3.13781 0.00000 0.00042 0.00030 0.00071 3.13852 D85 2.42766 -0.00003 0.00110 0.00010 0.00120 2.42886 D86 -0.40564 -0.00016 -0.00120 0.00069 -0.00051 -0.40615 D87 -0.06504 -0.00005 -0.00088 0.00080 -0.00008 -0.06512 D88 -1.24877 0.00034 -0.00239 0.00114 -0.00125 -1.25002 D89 1.62289 -0.00022 -0.00273 -0.00060 -0.00333 1.61956 D90 -2.28081 -0.00063 -0.00138 -0.00043 -0.00181 -2.28261 D91 -1.94021 -0.00052 -0.00105 -0.00032 -0.00138 -1.94159 D92 -3.12394 -0.00013 -0.00256 0.00002 -0.00255 -3.12648 D93 -0.25228 -0.00069 -0.00291 -0.00172 -0.00463 -0.25691 D94 1.33600 0.00050 -0.00026 0.00096 0.00070 1.33669 D95 1.67659 0.00061 0.00006 0.00106 0.00113 1.67772 D96 0.49287 0.00100 -0.00145 0.00140 -0.00004 0.49282 D97 -2.91866 0.00044 -0.00179 -0.00033 -0.00212 -2.92078 D98 0.38950 0.00022 0.00328 0.00052 0.00380 0.39330 D99 0.04507 0.00007 0.00319 0.00073 0.00393 0.04899 D100 1.23482 -0.00039 0.00394 -0.00042 0.00352 1.23833 D101 -1.63667 0.00016 0.00433 0.00134 0.00567 -1.63100 D102 -1.33542 -0.00028 0.00166 0.00023 0.00188 -1.33354 D103 -1.67985 -0.00042 0.00157 0.00044 0.00201 -1.67785 D104 -0.49010 -0.00088 0.00232 -0.00072 0.00160 -0.48851 D105 2.92159 -0.00033 0.00271 0.00104 0.00375 2.92535 D106 2.26773 0.00054 0.00251 0.00066 0.00317 2.27090 D107 1.92330 0.00040 0.00242 0.00088 0.00330 1.92659 D108 3.11305 -0.00007 0.00317 -0.00028 0.00288 3.11593 D109 0.24156 0.00049 0.00356 0.00148 0.00504 0.24660 Item Value Threshold Converged? Maximum Force 0.000238 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.012731 0.001800 NO RMS Displacement 0.001542 0.001200 NO Predicted change in Energy=-7.303445D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.362115 -0.187505 0.027159 2 1 0 2.281705 0.359526 0.122656 3 1 0 1.438477 -1.239896 0.220944 4 6 0 -1.052847 -0.205896 0.054501 5 1 0 -1.107349 -1.258400 0.256083 6 1 0 -1.976291 0.327686 0.183557 7 1 0 0.145353 1.531407 0.202324 8 6 0 0.153645 0.455560 0.198334 9 6 0 -1.081151 -0.461380 -2.120627 10 1 0 -2.002657 -1.004593 -2.219814 11 1 0 -1.150998 0.589407 -2.326405 12 6 0 1.333754 -0.457566 -2.156015 13 1 0 1.394971 0.594033 -2.359056 14 1 0 2.255297 -0.997244 -2.271999 15 1 0 0.128971 -2.188353 -2.282095 16 6 0 0.127242 -1.112436 -2.291560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074248 0.000000 3 H 1.072805 1.810757 0.000000 4 C 2.415187 3.382837 2.702510 0.000000 5 H 2.701384 3.757815 2.546136 1.073019 0.000000 6 H 3.381544 4.258551 3.757573 1.074296 1.809969 7 H 2.113256 2.437961 3.058208 2.115598 3.058622 8 C 1.379578 2.131570 2.127411 1.383414 2.128637 9 C 3.264589 4.124925 3.526694 2.190264 2.506926 10 H 4.127737 5.069886 4.225408 2.590862 2.645006 11 H 3.529674 4.223056 4.067028 2.512141 3.175774 12 C 2.199997 2.599729 2.504583 3.262757 3.523994 13 H 2.511157 2.645787 3.165689 3.529442 4.065964 14 H 2.596070 2.752434 2.634547 4.121001 4.215067 15 H 3.294949 4.112028 2.979862 3.284282 2.972481 16 C 2.785115 3.554830 2.836945 2.778205 2.834784 6 7 8 9 10 6 H 0.000000 7 H 2.439399 0.000000 8 C 2.133822 1.075886 0.000000 9 C 2.594835 3.297213 2.782639 0.000000 10 H 2.748063 4.112419 3.553747 1.074286 0.000000 11 H 2.655093 2.993721 2.845051 1.073022 1.810392 12 C 4.128755 3.306066 2.787367 2.415167 3.381559 13 H 4.230985 3.000148 2.846105 2.702207 3.757508 14 H 5.068681 4.119249 3.553889 3.382594 4.258280 15 H 4.103902 4.473166 3.625384 2.114923 2.439058 16 C 3.553168 3.634513 2.942597 1.383222 2.133833 11 12 13 14 15 11 H 0.000000 12 C 2.701699 0.000000 13 H 2.546183 1.072770 0.000000 14 H 3.758093 1.074218 1.811050 0.000000 15 H 3.058796 2.112586 3.057835 2.437233 0.000000 16 C 2.128704 1.379456 2.126906 2.131260 1.075960 16 16 C 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 1.073729 1.205018 -0.250775 2 1 0 1.365157 2.124931 0.221281 3 1 0 0.892160 1.274577 -1.305812 4 6 0 1.060331 -1.210126 -0.256275 5 1 0 0.884267 -1.271537 -1.312968 6 1 0 1.353644 -2.133582 0.207739 7 1 0 1.816735 -0.008228 1.311860 8 6 0 1.440602 -0.003702 0.303875 9 6 0 -1.068886 -1.205107 0.257210 10 1 0 -1.362479 -2.126864 -0.209970 11 1 0 -0.899035 -1.267969 1.314837 12 6 0 -1.068084 1.210054 0.251820 13 1 0 -0.893611 1.278200 1.308111 14 1 0 -1.351271 2.131382 -0.222420 15 1 0 -1.801924 0.001254 -1.317671 16 6 0 -1.438299 0.003502 -0.305020 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5650017 3.6724048 2.3341083 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 227.8385852783 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) = -231.615392809 A.U. after 10 cycles Convg = 0.5163D-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 -0.000122093 -0.001294217 -0.009610880 2 1 0.000012260 0.000032941 -0.000090068 3 1 0.000005579 0.000017686 0.000050939 4 6 -0.000180024 -0.001483015 -0.012221974 5 1 -0.000080064 0.000002186 -0.000013819 6 1 -0.000014366 0.000093605 -0.000161939 7 1 0.000024280 0.000011620 -0.000503613 8 6 -0.000011686 -0.000135192 0.000650477 9 6 0.000126914 0.001490122 0.012519597 10 1 0.000015176 -0.000060375 0.000013230 11 1 -0.000075378 0.000031304 0.000102095 12 6 0.000157028 0.001229498 0.009448554 13 1 0.000068009 0.000089109 0.000153650 14 1 0.000038021 0.000006564 0.000033942 15 1 0.000014845 -0.000004503 0.000135220 16 6 0.000021498 -0.000027333 -0.000505411 ------------------------------------------------------------------- Cartesian Forces: Max 0.012519597 RMS 0.003216302 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002595684 RMS 0.000479226 Search for a local minimum. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 DE= -1.15D-05 DEPred=-7.30D-06 R= 1.58D+00 SS= 1.41D+00 RLast= 3.76D-02 DXNew= 2.4000D+00 1.1277D-01 Trust test= 1.58D+00 RLast= 3.76D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00641 0.01231 0.01823 0.01963 0.02494 Eigenvalues --- 0.03314 0.03397 0.03804 0.04027 0.04080 Eigenvalues --- 0.04320 0.04636 0.04716 0.05107 0.05403 Eigenvalues --- 0.05464 0.05955 0.06109 0.06499 0.06555 Eigenvalues --- 0.06878 0.07497 0.09403 0.09528 0.09778 Eigenvalues --- 0.10331 0.25772 0.25869 0.26065 0.26309 Eigenvalues --- 0.27519 0.27947 0.29103 0.29423 0.32032 Eigenvalues --- 0.32327 0.33164 0.36449 0.36539 0.39884 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-2.49842436D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.22331 -1.86281 0.80926 -0.24961 0.07985 Iteration 1 RMS(Cart)= 0.00090420 RMS(Int)= 0.00000255 Iteration 2 RMS(Cart)= 0.00000136 RMS(Int)= 0.00000201 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000201 Iteration 1 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000084 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03003 0.00051 0.00011 -0.00003 0.00008 2.03011 R2 2.02731 0.00034 0.00015 -0.00016 -0.00001 2.02730 R3 2.60702 0.00062 0.00010 -0.00012 -0.00003 2.60700 R4 4.15739 -0.00199 -0.00001 0.00000 -0.00001 4.15739 R5 4.74540 -0.00106 -0.00089 -0.00074 -0.00162 4.74378 R6 4.90586 -0.00117 0.00082 -0.00049 0.00033 4.90619 R7 5.26311 -0.00101 0.00001 -0.00026 -0.00025 5.26286 R8 4.91278 -0.00119 -0.00074 -0.00084 -0.00158 4.91119 R9 4.73298 -0.00097 0.00199 0.00036 0.00235 4.73533 R10 5.36105 -0.00042 0.00115 -0.00014 0.00101 5.36206 R11 2.02771 0.00047 0.00015 -0.00014 0.00001 2.02772 R12 2.03013 0.00068 0.00013 -0.00003 0.00010 2.03022 R13 2.61427 0.00073 0.00010 -0.00013 -0.00003 2.61425 R14 4.13900 -0.00260 -0.00001 0.00000 -0.00001 4.13899 R15 4.89602 -0.00156 0.00107 -0.00024 0.00084 4.89686 R16 4.74726 -0.00138 -0.00063 -0.00075 -0.00138 4.74588 R17 5.25005 -0.00121 0.00242 0.00022 0.00265 5.25269 R18 4.73740 -0.00133 0.00059 -0.00007 0.00052 4.73792 R19 5.35697 -0.00045 0.00378 0.00079 0.00457 5.36154 R20 4.90353 -0.00158 -0.00018 -0.00102 -0.00120 4.90233 R21 2.03313 0.00001 -0.00020 0.00024 0.00004 2.03317 R22 5.25843 -0.00130 -0.00033 -0.00043 -0.00076 5.25767 R23 5.37637 -0.00054 -0.00032 -0.00069 -0.00101 5.37536 R24 5.26736 -0.00103 0.00045 -0.00072 -0.00027 5.26709 R25 5.37836 -0.00046 -0.00157 -0.00167 -0.00324 5.37512 R26 5.56070 -0.00056 0.00168 -0.00069 0.00099 5.56170 R27 2.03011 0.00066 0.00010 0.00001 0.00010 2.03021 R28 2.02772 0.00048 0.00012 -0.00014 -0.00001 2.02771 R29 2.61391 0.00072 0.00029 -0.00015 0.00014 2.61405 R30 2.02724 0.00040 0.00016 -0.00013 0.00003 2.02727 R31 2.02998 0.00051 0.00011 -0.00001 0.00010 2.03008 R32 2.60679 0.00062 0.00018 -0.00021 -0.00003 2.60676 R33 2.03327 0.00001 -0.00021 0.00021 0.00000 2.03327 A1 2.00705 -0.00006 -0.00110 0.00049 -0.00060 2.00644 A2 2.09609 -0.00019 0.00058 -0.00016 0.00041 2.09650 A3 1.48548 0.00004 0.00011 -0.00054 -0.00043 1.48505 A4 1.51381 0.00011 -0.00139 -0.00034 -0.00174 1.51207 A5 2.24295 0.00043 -0.00039 -0.00050 -0.00088 2.24206 A6 2.09117 -0.00007 0.00014 -0.00006 0.00008 2.09125 A7 2.06692 0.00055 0.00127 0.00032 0.00159 2.06851 A8 1.39947 0.00023 0.00173 0.00022 0.00194 1.40141 A9 2.16115 0.00036 0.00015 -0.00025 -0.00009 2.16106 A10 0.72425 0.00032 -0.00021 0.00017 -0.00005 0.72421 A11 0.82036 0.00038 0.00016 0.00004 0.00020 0.82056 A12 0.81157 0.00035 0.00021 -0.00002 0.00019 0.81176 A13 2.00529 -0.00009 -0.00096 0.00048 -0.00048 2.00481 A14 2.08720 -0.00010 0.00028 0.00010 0.00038 2.08758 A15 1.41407 0.00024 0.00036 -0.00033 0.00004 1.41410 A16 2.07899 0.00067 0.00034 0.00002 0.00036 2.07935 A17 2.09403 -0.00023 0.00068 -0.00021 0.00047 2.09450 A18 1.51421 0.00014 -0.00041 -0.00013 -0.00054 1.51367 A19 1.49375 0.00005 -0.00025 -0.00093 -0.00118 1.49257 A20 2.25059 0.00050 -0.00044 -0.00069 -0.00112 2.24947 A21 2.16323 0.00051 -0.00031 -0.00015 -0.00046 2.16277 A22 0.72471 0.00041 -0.00029 0.00015 -0.00014 0.72457 A23 0.81461 0.00042 -0.00016 -0.00009 -0.00025 0.81436 A24 0.82243 0.00044 -0.00011 -0.00003 -0.00014 0.82230 A25 2.12724 -0.00019 -0.00051 0.00023 -0.00027 2.12697 A26 2.06386 0.00003 -0.00039 -0.00015 -0.00056 2.06330 A27 1.70289 -0.00002 -0.00062 0.00017 -0.00045 1.70244 A28 1.88969 0.00002 -0.00021 0.00035 0.00014 1.88982 A29 2.06210 0.00003 0.00006 -0.00028 -0.00023 2.06188 A30 1.69590 -0.00013 0.00027 0.00035 0.00062 1.69652 A31 1.88621 -0.00010 0.00029 0.00038 0.00066 1.88687 A32 1.90623 0.00002 -0.00245 -0.00098 -0.00342 1.90281 A33 1.52349 -0.00013 -0.00254 -0.00101 -0.00354 1.51995 A34 1.91132 0.00000 -0.00342 -0.00123 -0.00465 1.90667 A35 1.52883 -0.00012 -0.00352 -0.00131 -0.00483 1.52400 A36 2.13638 0.00008 -0.00340 -0.00127 -0.00467 2.13172 A37 0.89697 0.00040 -0.00007 0.00008 0.00001 0.89698 A38 1.00124 0.00042 0.00013 0.00021 0.00034 1.00158 A39 1.00036 0.00041 0.00001 0.00013 0.00014 1.00050 A40 0.92770 0.00035 0.00016 0.00025 0.00040 0.92810 A41 0.75257 0.00028 -0.00001 0.00005 0.00004 0.75261 A42 0.75177 0.00025 0.00006 0.00013 0.00019 0.75196 A43 0.72456 0.00042 -0.00021 0.00018 -0.00003 0.72453 A44 0.82211 0.00043 0.00012 0.00003 0.00014 0.82225 A45 1.48851 0.00009 0.00061 -0.00043 0.00018 1.48869 A46 2.08572 0.00063 -0.00048 -0.00044 -0.00093 2.08480 A47 0.81324 0.00044 0.00025 0.00003 0.00029 0.81353 A48 1.51060 0.00015 0.00020 0.00024 0.00044 1.51104 A49 1.42028 0.00019 -0.00045 -0.00077 -0.00122 1.41906 A50 2.15824 0.00057 0.00116 0.00028 0.00144 2.15967 A51 2.24491 0.00054 0.00069 -0.00012 0.00057 2.24548 A52 2.00604 -0.00014 -0.00116 0.00041 -0.00074 2.00529 A53 2.09435 -0.00026 0.00035 -0.00024 0.00011 2.09445 A54 2.08759 -0.00004 0.00015 0.00000 0.00016 2.08775 A55 0.72438 0.00032 -0.00029 0.00013 -0.00015 0.72422 A56 0.81079 0.00035 0.00018 0.00006 0.00024 0.81104 A57 1.40706 0.00014 0.00004 -0.00046 -0.00043 1.40663 A58 1.51049 0.00012 -0.00064 -0.00018 -0.00082 1.50967 A59 2.15826 0.00037 0.00011 0.00004 0.00015 2.15842 A60 0.82088 0.00034 -0.00009 -0.00001 -0.00010 0.82077 A61 2.07537 0.00047 -0.00068 -0.00044 -0.00112 2.07425 A62 1.48035 0.00009 0.00121 -0.00020 0.00101 1.48136 A63 2.23824 0.00044 0.00046 -0.00021 0.00026 2.23850 A64 2.00765 -0.00012 -0.00104 0.00040 -0.00064 2.00700 A65 2.09056 0.00001 0.00018 0.00010 0.00028 2.09084 A66 2.09579 -0.00019 0.00089 -0.00017 0.00072 2.09651 A67 0.89813 0.00040 -0.00032 0.00002 -0.00030 0.89783 A68 1.00272 0.00038 -0.00041 0.00000 -0.00041 1.00231 A69 1.69930 -0.00017 -0.00081 0.00011 -0.00070 1.69860 A70 1.90080 0.00007 -0.00121 -0.00042 -0.00163 1.89917 A71 1.00405 0.00038 -0.00043 -0.00003 -0.00045 1.00359 A72 0.93111 0.00029 -0.00047 0.00000 -0.00047 0.93064 A73 0.75307 0.00022 -0.00013 0.00000 -0.00013 0.75294 A74 1.89176 -0.00017 -0.00118 -0.00008 -0.00126 1.89051 A75 1.51731 -0.00004 -0.00119 -0.00040 -0.00158 1.51573 A76 1.70483 -0.00003 -0.00056 -0.00002 -0.00058 1.70425 A77 1.89605 0.00008 -0.00086 -0.00002 -0.00088 1.89517 A78 0.75379 0.00026 -0.00027 -0.00002 -0.00029 0.75350 A79 1.89342 -0.00001 -0.00046 0.00005 -0.00041 1.89301 A80 1.51207 -0.00006 -0.00066 0.00004 -0.00061 1.51146 A81 2.12396 0.00015 -0.00113 -0.00020 -0.00133 2.12263 A82 2.12762 -0.00022 -0.00056 0.00016 -0.00040 2.12722 A83 2.06120 0.00005 -0.00023 -0.00001 -0.00025 2.06095 A84 2.06286 0.00005 0.00020 -0.00022 -0.00001 2.06284 D1 3.11598 -0.00007 0.00058 -0.00033 0.00025 3.11624 D2 0.23994 0.00049 0.00423 0.00060 0.00483 0.24477 D3 2.27567 0.00051 0.00069 -0.00053 0.00017 2.27584 D4 1.93190 0.00036 0.00090 -0.00047 0.00044 1.93234 D5 -0.48788 -0.00087 -0.00062 0.00044 -0.00018 -0.48806 D6 2.91926 -0.00031 0.00303 0.00137 0.00440 2.92366 D7 -1.32819 -0.00029 -0.00051 0.00024 -0.00027 -1.32846 D8 -1.67196 -0.00044 -0.00030 0.00030 0.00000 -1.67196 D9 1.23091 -0.00037 0.00197 0.00053 0.00250 1.23341 D10 -1.64514 0.00019 0.00563 0.00145 0.00708 -1.63806 D11 0.39060 0.00021 0.00209 0.00032 0.00241 0.39301 D12 0.04682 0.00006 0.00230 0.00038 0.00268 0.04951 D13 -2.55687 0.00014 -0.00143 0.00048 -0.00095 -2.55782 D14 -3.01308 0.00008 -0.00131 0.00057 -0.00075 -3.01383 D15 -2.13866 0.00000 -0.00228 0.00007 -0.00221 -2.14087 D16 1.99586 0.00000 -0.00116 0.00019 -0.00098 1.99488 D17 -2.08533 0.00011 0.00095 0.00037 0.00131 -2.08402 D18 -2.54154 0.00005 0.00107 0.00046 0.00152 -2.54002 D19 -1.66712 -0.00003 0.00010 -0.00004 0.00006 -1.66706 D20 2.46740 -0.00003 0.00122 0.00008 0.00129 2.46869 D21 -3.10112 0.00003 0.00145 0.00013 0.00159 -3.09954 D22 2.72585 -0.00003 0.00157 0.00022 0.00179 2.72765 D23 -2.68291 -0.00011 0.00061 -0.00028 0.00033 -2.68258 D24 1.45161 -0.00011 0.00172 -0.00016 0.00156 1.45317 D25 -2.01510 -0.00011 -0.00077 -0.00029 -0.00106 -2.01615 D26 0.49378 0.00095 0.00066 -0.00023 0.00043 0.49421 D27 -2.91310 0.00039 -0.00305 -0.00114 -0.00419 -2.91729 D28 1.33358 0.00046 0.00087 0.00023 0.00109 1.33467 D29 1.67442 0.00058 0.00099 0.00033 0.00131 1.67573 D30 -3.12913 -0.00007 0.00040 0.00076 0.00115 -3.12798 D31 -0.25282 -0.00064 -0.00332 -0.00015 -0.00347 -0.25630 D32 -2.28933 -0.00057 0.00060 0.00121 0.00181 -2.28752 D33 -1.94849 -0.00044 0.00072 0.00131 0.00203 -1.94646 D34 -1.24359 0.00034 0.00015 0.00026 0.00041 -1.24318 D35 1.63271 -0.00022 -0.00356 -0.00065 -0.00422 1.62850 D36 -0.40379 -0.00015 0.00035 0.00071 0.00106 -0.40273 D37 -0.06295 -0.00003 0.00047 0.00081 0.00128 -0.06166 D38 2.55870 -0.00014 0.00084 -0.00076 0.00008 2.55878 D39 3.01343 -0.00012 0.00098 -0.00077 0.00021 3.01364 D40 2.14745 -0.00010 0.00023 -0.00102 -0.00079 2.14665 D41 -1.98429 -0.00003 -0.00015 -0.00128 -0.00143 -1.98572 D42 3.08953 0.00005 0.00032 0.00070 0.00102 3.09055 D43 -2.73892 0.00007 0.00045 0.00070 0.00115 -2.73777 D44 2.67828 0.00010 -0.00030 0.00044 0.00014 2.67842 D45 -1.45346 0.00016 -0.00067 0.00018 -0.00049 -1.45395 D46 2.07573 -0.00010 0.00060 0.00042 0.00102 2.07675 D47 2.53046 -0.00008 0.00073 0.00042 0.00115 2.53161 D48 1.66448 -0.00006 -0.00001 0.00016 0.00015 1.66462 D49 -2.46726 0.00001 -0.00039 -0.00010 -0.00049 -2.46775 D50 2.02551 0.00013 -0.00033 -0.00052 -0.00084 2.02466 D51 1.66491 -0.00005 0.00005 0.00017 0.00022 1.66513 D52 2.67936 0.00011 -0.00045 0.00040 -0.00004 2.67932 D53 2.14711 -0.00009 0.00030 -0.00094 -0.00063 2.14647 D54 -2.46274 -0.00003 -0.00167 -0.00030 -0.00196 -2.46470 D55 -1.44828 0.00014 -0.00216 -0.00007 -0.00223 -1.45051 D56 -1.98054 -0.00006 -0.00141 -0.00140 -0.00282 -1.98335 D57 2.07451 -0.00010 0.00095 0.00055 0.00150 2.07601 D58 3.08896 0.00006 0.00045 0.00078 0.00123 3.09020 D59 2.55671 -0.00014 0.00120 -0.00056 0.00064 2.55735 D60 2.52927 -0.00008 0.00099 0.00055 0.00154 2.53081 D61 -2.73946 0.00008 0.00049 0.00078 0.00128 -2.73818 D62 3.01147 -0.00012 0.00124 -0.00056 0.00068 3.01216 D63 0.93646 -0.00038 0.00075 0.00057 0.00132 0.93778 D64 -2.68461 -0.00012 0.00099 -0.00014 0.00085 -2.68376 D65 -1.66852 -0.00002 0.00052 0.00003 0.00055 -1.66797 D66 -2.13923 0.00000 -0.00210 0.00011 -0.00199 -2.14122 D67 1.44659 -0.00009 0.00209 0.00047 0.00256 1.44915 D68 2.46267 0.00001 0.00163 0.00064 0.00227 2.46494 D69 1.99196 0.00002 -0.00099 0.00071 -0.00028 1.99169 D70 -3.10107 0.00002 0.00146 0.00014 0.00161 -3.09947 D71 -2.08499 0.00013 0.00100 0.00032 0.00131 -2.08367 D72 -2.55570 0.00014 -0.00162 0.00039 -0.00123 -2.55693 D73 2.72636 -0.00004 0.00142 0.00018 0.00159 2.72796 D74 -2.54074 0.00007 0.00095 0.00035 0.00130 -2.53943 D75 -3.01145 0.00008 -0.00167 0.00042 -0.00124 -3.01269 D76 -0.95016 0.00030 0.00082 -0.00002 0.00080 -0.94935 D77 2.42718 -0.00004 -0.00019 0.00007 -0.00012 2.42706 D78 -2.42453 0.00003 -0.00062 0.00008 -0.00054 -2.42507 D79 -3.13420 -0.00002 -0.00095 -0.00048 -0.00143 -3.13563 D80 3.13495 0.00004 0.00116 0.00052 0.00167 3.13663 D81 -1.71676 0.00011 0.00073 0.00053 0.00125 -1.71550 D82 -2.42642 0.00006 0.00040 -0.00003 0.00036 -2.42606 D83 1.70705 -0.00007 0.00094 0.00026 0.00120 1.70825 D84 3.13852 -0.00001 0.00051 0.00027 0.00078 3.13930 D85 2.42886 -0.00005 0.00018 -0.00029 -0.00011 2.42875 D86 -0.40615 -0.00018 0.00063 0.00089 0.00152 -0.40463 D87 -0.06512 -0.00005 0.00074 0.00098 0.00172 -0.06340 D88 -1.25002 0.00034 0.00099 0.00078 0.00178 -1.24824 D89 1.61956 -0.00018 -0.00145 0.00045 -0.00100 1.61856 D90 -2.28261 -0.00062 -0.00091 0.00053 -0.00038 -2.28299 D91 -1.94159 -0.00050 -0.00080 0.00062 -0.00018 -1.94176 D92 -3.12648 -0.00010 -0.00055 0.00042 -0.00013 -3.12661 D93 -0.25691 -0.00062 -0.00299 0.00009 -0.00290 -0.25980 D94 1.33669 0.00045 0.00093 0.00002 0.00095 1.33765 D95 1.67772 0.00058 0.00105 0.00011 0.00115 1.67888 D96 0.49282 0.00097 0.00129 -0.00009 0.00120 0.49403 D97 -2.92078 0.00045 -0.00115 -0.00042 -0.00157 -2.92235 D98 0.39330 0.00022 0.00139 0.00017 0.00156 0.39486 D99 0.04899 0.00006 0.00174 0.00029 0.00203 0.05102 D100 1.23833 -0.00040 0.00020 -0.00001 0.00020 1.23853 D101 -1.63100 0.00012 0.00271 0.00029 0.00301 -1.62799 D102 -1.33354 -0.00024 0.00112 0.00071 0.00183 -1.33171 D103 -1.67785 -0.00039 0.00147 0.00083 0.00230 -1.67555 D104 -0.48851 -0.00086 -0.00007 0.00053 0.00046 -0.48804 D105 2.92535 -0.00034 0.00245 0.00083 0.00327 2.92862 D106 2.27090 0.00053 0.00133 -0.00020 0.00113 2.27203 D107 1.92659 0.00038 0.00169 -0.00008 0.00160 1.92819 D108 3.11593 -0.00009 0.00015 -0.00038 -0.00024 3.11569 D109 0.24660 0.00043 0.00266 -0.00008 0.00257 0.24917 Item Value Threshold Converged? Maximum Force 0.000106 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.008701 0.001800 NO RMS Displacement 0.000904 0.001200 YES Predicted change in Energy=-1.645930D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.361753 -0.188622 0.027248 2 1 0 2.282029 0.357381 0.122474 3 1 0 1.437526 -1.240963 0.221520 4 6 0 -1.053007 -0.205582 0.055109 5 1 0 -1.108435 -1.257914 0.257365 6 1 0 -1.976494 0.328305 0.183011 7 1 0 0.146271 1.531245 0.197720 8 6 0 0.153800 0.455366 0.198490 9 6 0 -1.080923 -0.461820 -2.119929 10 1 0 -2.002398 -1.005106 -2.219596 11 1 0 -1.151634 0.588993 -2.325251 12 6 0 1.333747 -0.456739 -2.156167 13 1 0 1.394352 0.595282 -2.357292 14 1 0 2.256081 -0.995019 -2.272837 15 1 0 0.129888 -2.188180 -2.281629 16 6 0 0.127679 -1.112276 -2.292249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074288 0.000000 3 H 1.072802 1.810441 0.000000 4 C 2.414980 3.382888 2.702306 0.000000 5 H 2.701512 3.758008 2.546270 1.073025 0.000000 6 H 3.381622 4.259052 3.757608 1.074348 1.809737 7 H 2.112913 2.438254 3.058274 2.115461 3.058963 8 C 1.379563 2.131839 2.127443 1.383400 2.128857 9 C 3.263690 4.124186 3.525909 2.190257 2.507200 10 H 4.127041 5.069318 4.224660 2.591305 2.645452 11 H 3.529313 4.223156 4.066759 2.511412 3.175348 12 C 2.199994 2.598892 2.505828 3.263345 3.525801 13 H 2.510298 2.644581 3.166059 3.528544 4.066289 14 H 2.596245 2.750850 2.636728 4.122209 4.217938 15 H 3.293424 4.109904 2.978740 3.284856 2.974110 16 C 2.784985 3.554153 2.837480 2.779605 2.837203 6 7 8 9 10 6 H 0.000000 7 H 2.439961 0.000000 8 C 2.134136 1.075905 0.000000 9 C 2.594201 3.293905 2.782237 0.000000 10 H 2.747941 4.110142 3.553774 1.074341 0.000000 11 H 2.653249 2.989612 2.844518 1.073017 1.810004 12 C 4.128650 3.301964 2.787225 2.414948 3.381508 13 H 4.229304 2.993630 2.844392 2.701998 3.757408 14 H 5.069228 4.115454 3.553964 3.382792 4.258824 15 H 4.104143 4.470074 3.624900 2.114835 2.439294 16 C 3.553834 3.631597 2.943123 1.383296 2.134009 11 12 13 14 15 11 H 0.000000 12 C 2.701716 0.000000 13 H 2.546195 1.072788 0.000000 14 H 3.758240 1.074270 1.810737 0.000000 15 H 3.058903 2.112559 3.058146 2.438116 0.000000 16 C 2.128861 1.379437 2.127075 2.131718 1.075958 16 16 C 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 1.070925 1.206837 -0.251546 2 1 0 1.359675 2.128089 0.219639 3 1 0 0.890022 1.275320 -1.306765 4 6 0 1.063564 -1.208128 -0.255656 5 1 0 0.888653 -1.270944 -1.312464 6 1 0 1.357679 -2.130950 0.209229 7 1 0 1.811902 -0.003353 1.313955 8 6 0 1.440534 -0.000538 0.304178 9 6 0 -1.065997 -1.207129 0.256396 10 1 0 -1.357987 -2.129506 -0.210693 11 1 0 -0.895932 -1.270404 1.313959 12 6 0 -1.070606 1.207811 0.252259 13 1 0 -0.894681 1.275785 1.308338 14 1 0 -1.355716 2.129306 -0.220623 15 1 0 -1.801044 -0.001759 -1.318189 16 6 0 -1.438847 0.000883 -0.305029 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5650227 3.6724248 2.3342651 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 227.8404081391 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) = -231.615398499 A.U. after 9 cycles Convg = 0.6220D-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 0.000023923 -0.001290918 -0.009509582 2 1 -0.000042805 0.000077927 -0.000114112 3 1 -0.000038286 -0.000009245 0.000050388 4 6 -0.000290742 -0.001545396 -0.012287413 5 1 -0.000014941 0.000000216 0.000036276 6 1 0.000050536 0.000125480 -0.000162700 7 1 0.000001418 0.000009949 -0.000255811 8 6 0.000020821 -0.000131445 0.000286328 9 6 -0.000001459 0.001515576 0.012387782 10 1 0.000059403 -0.000092175 0.000070995 11 1 -0.000018746 0.000042850 0.000062106 12 6 0.000275291 0.001269808 0.009495115 13 1 0.000009334 0.000067931 0.000070747 14 1 -0.000034793 -0.000049207 0.000059108 15 1 0.000032883 -0.000008147 -0.000013550 16 6 -0.000031835 0.000016797 -0.000175678 ------------------------------------------------------------------- Cartesian Forces: Max 0.012387782 RMS 0.003206315 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002595329 RMS 0.000478701 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= -5.69D-06 DEPred=-1.65D-06 R= 3.46D+00 SS= 1.41D+00 RLast= 2.30D-02 DXNew= 2.4000D+00 6.8922D-02 Trust test= 3.46D+00 RLast= 2.30D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00556 0.01072 0.01523 0.01823 0.02431 Eigenvalues --- 0.02499 0.03369 0.03877 0.04019 0.04105 Eigenvalues --- 0.04233 0.04465 0.04660 0.04840 0.05409 Eigenvalues --- 0.05461 0.05952 0.06103 0.06392 0.06550 Eigenvalues --- 0.06922 0.07886 0.09398 0.09519 0.09756 Eigenvalues --- 0.10181 0.25725 0.25915 0.26070 0.26311 Eigenvalues --- 0.27522 0.27949 0.29100 0.29627 0.32032 Eigenvalues --- 0.32326 0.33171 0.36474 0.36539 0.41240 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-2.20537051D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.38778 -4.16553 2.41779 -0.72364 0.08361 Iteration 1 RMS(Cart)= 0.00121009 RMS(Int)= 0.00000402 Iteration 2 RMS(Cart)= 0.00000196 RMS(Int)= 0.00000322 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000322 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000096 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03011 0.00049 0.00001 -0.00004 -0.00003 2.03008 R2 2.02730 0.00035 -0.00023 0.00022 -0.00002 2.02729 R3 2.60700 0.00063 0.00017 -0.00012 0.00005 2.60705 R4 4.15739 -0.00199 0.00001 0.00000 0.00001 4.15739 R5 4.74378 -0.00103 -0.00241 0.00043 -0.00198 4.74179 R6 4.90619 -0.00118 -0.00083 -0.00009 -0.00092 4.90527 R7 5.26286 -0.00100 -0.00001 0.00008 0.00007 5.26293 R8 4.91119 -0.00119 -0.00260 -0.00056 -0.00316 4.90804 R9 4.73533 -0.00097 0.00213 0.00093 0.00306 4.73839 R10 5.36206 -0.00043 0.00125 0.00102 0.00228 5.36434 R11 2.02772 0.00046 -0.00016 0.00015 -0.00002 2.02770 R12 2.03022 0.00064 0.00004 -0.00005 0.00000 2.03022 R13 2.61425 0.00074 0.00016 -0.00007 0.00009 2.61434 R14 4.13899 -0.00260 -0.00001 0.00000 -0.00001 4.13898 R15 4.89686 -0.00157 -0.00013 -0.00016 -0.00028 4.89657 R16 4.74588 -0.00137 -0.00212 0.00014 -0.00198 4.74390 R17 5.25269 -0.00124 0.00316 -0.00006 0.00310 5.25579 R18 4.73792 -0.00131 0.00016 0.00090 0.00107 4.73899 R19 5.36154 -0.00048 0.00579 0.00137 0.00717 5.36870 R20 4.90233 -0.00158 -0.00275 -0.00052 -0.00327 4.89906 R21 2.03317 0.00001 0.00026 -0.00018 0.00008 2.03325 R22 5.25767 -0.00129 -0.00065 0.00006 -0.00059 5.25708 R23 5.37536 -0.00053 -0.00097 0.00074 -0.00023 5.37513 R24 5.26709 -0.00104 -0.00030 -0.00060 -0.00089 5.26620 R25 5.37512 -0.00047 -0.00358 -0.00020 -0.00377 5.37135 R26 5.56170 -0.00059 0.00069 -0.00050 0.00018 5.56188 R27 2.03021 0.00064 0.00006 -0.00007 -0.00001 2.03020 R28 2.02771 0.00048 -0.00020 0.00017 -0.00004 2.02767 R29 2.61405 0.00073 0.00024 0.00001 0.00025 2.61430 R30 2.02727 0.00038 -0.00012 0.00014 0.00001 2.02728 R31 2.03008 0.00048 0.00006 -0.00007 -0.00001 2.03007 R32 2.60676 0.00064 0.00009 0.00005 0.00015 2.60690 R33 2.03327 0.00001 0.00020 -0.00017 0.00003 2.03330 A1 2.00644 -0.00003 0.00089 -0.00009 0.00080 2.00724 A2 2.09650 -0.00019 -0.00055 0.00008 -0.00048 2.09602 A3 1.48505 0.00006 -0.00164 -0.00032 -0.00195 1.48310 A4 1.51207 0.00013 -0.00137 -0.00028 -0.00164 1.51043 A5 2.24206 0.00044 -0.00151 -0.00032 -0.00183 2.24023 A6 2.09125 -0.00010 -0.00009 0.00006 -0.00002 2.09123 A7 2.06851 0.00055 0.00155 0.00044 0.00200 2.07051 A8 1.40141 0.00023 0.00130 0.00041 0.00171 1.40312 A9 2.16106 0.00034 -0.00006 -0.00026 -0.00032 2.16074 A10 0.72421 0.00032 0.00037 -0.00003 0.00034 0.72455 A11 0.82056 0.00037 0.00027 0.00000 0.00027 0.82083 A12 0.81176 0.00034 0.00002 0.00000 0.00002 0.81178 A13 2.00481 -0.00006 0.00086 -0.00006 0.00080 2.00561 A14 2.08758 -0.00013 0.00064 -0.00002 0.00063 2.08820 A15 1.41410 0.00027 -0.00095 0.00023 -0.00072 1.41338 A16 2.07935 0.00069 0.00019 0.00045 0.00064 2.07999 A17 2.09450 -0.00024 -0.00061 -0.00002 -0.00064 2.09386 A18 1.51367 0.00015 -0.00027 -0.00007 -0.00032 1.51334 A19 1.49257 0.00006 -0.00281 -0.00055 -0.00336 1.48921 A20 2.24947 0.00052 -0.00212 -0.00029 -0.00243 2.24704 A21 2.16277 0.00051 -0.00037 0.00005 -0.00033 2.16244 A22 0.72457 0.00042 0.00029 -0.00001 0.00029 0.72486 A23 0.81436 0.00043 -0.00046 0.00002 -0.00044 0.81392 A24 0.82230 0.00044 -0.00020 0.00006 -0.00014 0.82215 A25 2.12697 -0.00018 0.00036 0.00026 0.00062 2.12759 A26 2.06330 0.00003 -0.00080 -0.00013 -0.00093 2.06237 A27 1.70244 -0.00001 -0.00023 0.00024 0.00001 1.70245 A28 1.88982 0.00003 0.00038 0.00036 0.00074 1.89056 A29 2.06188 0.00003 -0.00075 -0.00019 -0.00093 2.06094 A30 1.69652 -0.00013 0.00096 0.00021 0.00117 1.69769 A31 1.88687 -0.00011 0.00103 0.00016 0.00119 1.88806 A32 1.90281 0.00005 -0.00383 -0.00033 -0.00417 1.89865 A33 1.51995 -0.00010 -0.00391 -0.00034 -0.00424 1.51571 A34 1.90667 0.00004 -0.00510 -0.00050 -0.00560 1.90107 A35 1.52400 -0.00008 -0.00528 -0.00055 -0.00583 1.51817 A36 2.13172 0.00012 -0.00526 -0.00049 -0.00575 2.12597 A37 0.89698 0.00041 0.00019 0.00013 0.00032 0.89730 A38 1.00158 0.00041 0.00070 0.00017 0.00087 1.00245 A39 1.00050 0.00041 0.00036 0.00018 0.00054 1.00105 A40 0.92810 0.00033 0.00087 0.00022 0.00110 0.92919 A41 0.75261 0.00027 0.00002 0.00004 0.00007 0.75268 A42 0.75196 0.00025 0.00028 0.00008 0.00037 0.75233 A43 0.72453 0.00042 0.00042 -0.00001 0.00040 0.72493 A44 0.82225 0.00042 0.00022 -0.00006 0.00017 0.82242 A45 1.48869 0.00010 -0.00114 -0.00024 -0.00138 1.48730 A46 2.08480 0.00064 -0.00136 -0.00008 -0.00144 2.08336 A47 0.81353 0.00044 0.00015 0.00000 0.00014 0.81367 A48 1.51104 0.00016 0.00099 0.00011 0.00112 1.51215 A49 1.41906 0.00021 -0.00242 -0.00026 -0.00268 1.41638 A50 2.15967 0.00054 0.00183 0.00002 0.00183 2.16150 A51 2.24548 0.00053 0.00000 -0.00011 -0.00011 2.24537 A52 2.00529 -0.00011 0.00066 -0.00012 0.00054 2.00583 A53 2.09445 -0.00026 -0.00083 0.00006 -0.00077 2.09368 A54 2.08775 -0.00006 0.00003 0.00010 0.00013 2.08787 A55 0.72422 0.00032 0.00026 0.00000 0.00025 0.72448 A56 0.81104 0.00035 0.00011 0.00009 0.00019 0.81123 A57 1.40663 0.00017 -0.00149 0.00013 -0.00136 1.40527 A58 1.50967 0.00014 -0.00053 -0.00005 -0.00057 1.50910 A59 2.15842 0.00036 0.00032 0.00009 0.00040 2.15882 A60 0.82077 0.00034 -0.00013 0.00004 -0.00009 0.82068 A61 2.07425 0.00049 -0.00158 0.00014 -0.00144 2.07281 A62 1.48136 0.00010 -0.00012 -0.00003 -0.00014 1.48121 A63 2.23850 0.00045 -0.00040 0.00003 -0.00037 2.23813 A64 2.00700 -0.00008 0.00060 -0.00009 0.00051 2.00751 A65 2.09084 -0.00002 0.00049 0.00000 0.00049 2.09133 A66 2.09651 -0.00020 -0.00026 0.00001 -0.00026 2.09625 A67 0.89783 0.00041 -0.00013 0.00003 -0.00010 0.89774 A68 1.00231 0.00038 -0.00013 -0.00002 -0.00015 1.00216 A69 1.69860 -0.00015 -0.00051 0.00020 -0.00030 1.69829 A70 1.89917 0.00009 -0.00169 0.00001 -0.00168 1.89750 A71 1.00359 0.00039 -0.00029 0.00004 -0.00025 1.00334 A72 0.93064 0.00028 -0.00008 0.00000 -0.00008 0.93055 A73 0.75294 0.00022 -0.00016 0.00000 -0.00016 0.75278 A74 1.89051 -0.00016 -0.00123 0.00008 -0.00114 1.88936 A75 1.51573 -0.00003 -0.00158 0.00002 -0.00156 1.51417 A76 1.70425 -0.00002 -0.00045 -0.00004 -0.00049 1.70376 A77 1.89517 0.00010 -0.00056 0.00029 -0.00028 1.89489 A78 0.75350 0.00026 -0.00028 -0.00004 -0.00032 0.75318 A79 1.89301 -0.00001 -0.00020 -0.00006 -0.00026 1.89275 A80 1.51146 -0.00004 -0.00020 0.00032 0.00012 1.51157 A81 2.12263 0.00017 -0.00126 0.00017 -0.00109 2.12154 A82 2.12722 -0.00021 0.00016 0.00026 0.00042 2.12764 A83 2.06095 0.00005 -0.00032 -0.00006 -0.00038 2.06057 A84 2.06284 0.00004 -0.00052 -0.00016 -0.00068 2.06216 D1 3.11624 -0.00007 -0.00095 -0.00029 -0.00124 3.11500 D2 0.24477 0.00044 0.00418 -0.00004 0.00414 0.24891 D3 2.27584 0.00051 -0.00092 -0.00033 -0.00126 2.27458 D4 1.93234 0.00035 -0.00061 -0.00028 -0.00090 1.93144 D5 -0.48806 -0.00086 -0.00011 -0.00019 -0.00029 -0.48834 D6 2.92366 -0.00034 0.00502 0.00007 0.00509 2.92875 D7 -1.32846 -0.00028 -0.00008 -0.00023 -0.00031 -1.32877 D8 -1.67196 -0.00044 0.00023 -0.00018 0.00006 -1.67190 D9 1.23341 -0.00038 0.00159 0.00026 0.00184 1.23526 D10 -1.63806 0.00014 0.00671 0.00051 0.00722 -1.63083 D11 0.39301 0.00020 0.00161 0.00022 0.00182 0.39483 D12 0.04951 0.00004 0.00193 0.00027 0.00219 0.05170 D13 -2.55782 0.00015 0.00099 0.00020 0.00120 -2.55663 D14 -3.01383 0.00009 0.00145 0.00023 0.00168 -3.01215 D15 -2.14087 0.00002 -0.00075 -0.00013 -0.00089 -2.14175 D16 1.99488 0.00000 0.00048 -0.00016 0.00032 1.99520 D17 -2.08402 0.00012 0.00118 0.00012 0.00130 -2.08272 D18 -2.54002 0.00006 0.00163 0.00014 0.00178 -2.53824 D19 -1.66706 -0.00002 -0.00057 -0.00022 -0.00079 -1.66785 D20 2.46869 -0.00003 0.00067 -0.00025 0.00042 2.46911 D21 -3.09954 0.00002 0.00079 0.00016 0.00095 -3.09858 D22 2.72765 -0.00004 0.00124 0.00019 0.00143 2.72908 D23 -2.68258 -0.00011 -0.00096 -0.00017 -0.00113 -2.68371 D24 1.45317 -0.00013 0.00028 -0.00021 0.00007 1.45324 D25 -2.01615 -0.00012 -0.00088 0.00007 -0.00082 -2.01697 D26 0.49421 0.00095 0.00066 0.00051 0.00117 0.49538 D27 -2.91729 0.00044 -0.00447 0.00026 -0.00421 -2.92150 D28 1.33467 0.00046 0.00135 0.00080 0.00215 1.33682 D29 1.67573 0.00059 0.00157 0.00090 0.00246 1.67820 D30 -3.12798 -0.00009 0.00297 0.00025 0.00322 -3.12476 D31 -0.25630 -0.00060 -0.00216 0.00000 -0.00216 -0.25845 D32 -2.28752 -0.00058 0.00366 0.00053 0.00420 -2.28332 D33 -1.94646 -0.00045 0.00388 0.00063 0.00451 -1.94194 D34 -1.24318 0.00033 0.00174 0.00017 0.00190 -1.24128 D35 1.62850 -0.00018 -0.00339 -0.00008 -0.00347 1.62502 D36 -0.40273 -0.00015 0.00243 0.00046 0.00289 -0.39984 D37 -0.06166 -0.00003 0.00264 0.00056 0.00320 -0.05846 D38 2.55878 -0.00015 -0.00226 -0.00031 -0.00257 2.55622 D39 3.01364 -0.00013 -0.00227 -0.00033 -0.00260 3.01105 D40 2.14665 -0.00011 -0.00304 -0.00042 -0.00345 2.14320 D41 -1.98572 -0.00003 -0.00406 -0.00050 -0.00455 -1.99027 D42 3.09055 0.00005 0.00225 0.00047 0.00272 3.09327 D43 -2.73777 0.00007 0.00224 0.00045 0.00269 -2.73508 D44 2.67842 0.00010 0.00148 0.00036 0.00184 2.68026 D45 -1.45395 0.00017 0.00046 0.00028 0.00074 -1.45322 D46 2.07675 -0.00011 0.00149 0.00052 0.00201 2.07876 D47 2.53161 -0.00008 0.00148 0.00050 0.00198 2.53359 D48 1.66462 -0.00006 0.00071 0.00041 0.00112 1.66575 D49 -2.46775 0.00001 -0.00031 0.00033 0.00002 -2.46773 D50 2.02466 0.00014 -0.00180 -0.00060 -0.00240 2.02226 D51 1.66513 -0.00006 0.00101 0.00025 0.00126 1.66638 D52 2.67932 0.00011 0.00143 0.00025 0.00168 2.68100 D53 2.14647 -0.00010 -0.00249 -0.00049 -0.00298 2.14350 D54 -2.46470 -0.00001 -0.00147 0.00009 -0.00138 -2.46608 D55 -1.45051 0.00016 -0.00105 0.00010 -0.00095 -1.45146 D56 -1.98335 -0.00005 -0.00497 -0.00064 -0.00561 -1.98896 D57 2.07601 -0.00011 0.00224 0.00046 0.00270 2.07870 D58 3.09020 0.00006 0.00266 0.00046 0.00312 3.09332 D59 2.55735 -0.00015 -0.00126 -0.00028 -0.00154 2.55581 D60 2.53081 -0.00009 0.00211 0.00046 0.00257 2.53338 D61 -2.73818 0.00008 0.00252 0.00047 0.00299 -2.73519 D62 3.01216 -0.00013 -0.00139 -0.00027 -0.00166 3.01049 D63 0.93778 -0.00040 0.00200 0.00044 0.00244 0.94022 D64 -2.68376 -0.00012 -0.00033 -0.00015 -0.00048 -2.68424 D65 -1.66797 -0.00001 0.00006 -0.00022 -0.00016 -1.66812 D66 -2.14122 0.00001 -0.00048 -0.00015 -0.00063 -2.14185 D67 1.44915 -0.00011 0.00197 0.00014 0.00211 1.45126 D68 2.46494 0.00000 0.00236 0.00007 0.00243 2.46737 D69 1.99169 0.00003 0.00182 0.00014 0.00196 1.99365 D70 -3.09947 0.00002 0.00087 0.00011 0.00098 -3.09848 D71 -2.08367 0.00013 0.00127 0.00004 0.00131 -2.08237 D72 -2.55693 0.00015 0.00073 0.00011 0.00084 -2.55609 D73 2.72796 -0.00004 0.00100 0.00018 0.00118 2.72914 D74 -2.53943 0.00007 0.00139 0.00011 0.00150 -2.53793 D75 -3.01269 0.00009 0.00085 0.00019 0.00103 -3.01166 D76 -0.94935 0.00032 0.00022 0.00000 0.00023 -0.94913 D77 2.42706 -0.00002 -0.00021 0.00001 -0.00020 2.42686 D78 -2.42507 0.00003 0.00006 0.00004 0.00010 -2.42497 D79 -3.13563 -0.00001 -0.00176 -0.00031 -0.00207 -3.13769 D80 3.13663 0.00004 0.00194 0.00038 0.00232 3.13895 D81 -1.71550 0.00009 0.00221 0.00041 0.00262 -1.71288 D82 -2.42606 0.00004 0.00040 0.00006 0.00045 -2.42560 D83 1.70825 -0.00006 0.00070 0.00012 0.00082 1.70907 D84 3.13930 -0.00001 0.00098 0.00014 0.00112 3.14043 D85 2.42875 -0.00005 -0.00084 -0.00021 -0.00105 2.42770 D86 -0.40463 -0.00017 0.00306 0.00065 0.00372 -0.40091 D87 -0.06340 -0.00004 0.00330 0.00072 0.00402 -0.05937 D88 -1.24824 0.00034 0.00347 0.00063 0.00411 -1.24413 D89 1.61856 -0.00014 0.00057 0.00077 0.00135 1.61991 D90 -2.28299 -0.00061 0.00085 0.00042 0.00127 -2.28172 D91 -1.94176 -0.00048 0.00109 0.00049 0.00158 -1.94018 D92 -3.12661 -0.00010 0.00126 0.00040 0.00167 -3.12494 D93 -0.25980 -0.00058 -0.00164 0.00054 -0.00110 -0.26090 D94 1.33765 0.00044 0.00099 0.00038 0.00137 1.33902 D95 1.67888 0.00057 0.00123 0.00045 0.00168 1.68055 D96 0.49403 0.00095 0.00140 0.00036 0.00176 0.49579 D97 -2.92235 0.00047 -0.00150 0.00050 -0.00100 -2.92335 D98 0.39486 0.00022 0.00073 0.00010 0.00083 0.39569 D99 0.05102 0.00005 0.00135 0.00013 0.00149 0.05251 D100 1.23853 -0.00039 -0.00096 0.00000 -0.00096 1.23757 D101 -1.62799 0.00009 0.00192 -0.00015 0.00176 -1.62623 D102 -1.33171 -0.00025 0.00219 -0.00013 0.00206 -1.32965 D103 -1.67555 -0.00041 0.00282 -0.00010 0.00272 -1.67283 D104 -0.48804 -0.00085 0.00051 -0.00023 0.00028 -0.48777 D105 2.92862 -0.00037 0.00338 -0.00039 0.00300 2.93162 D106 2.27203 0.00053 0.00000 0.00011 0.00010 2.27213 D107 1.92819 0.00037 0.00062 0.00014 0.00076 1.92895 D108 3.11569 -0.00007 -0.00169 0.00001 -0.00168 3.11401 D109 0.24917 0.00041 0.00119 -0.00015 0.00104 0.25021 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.009493 0.001800 NO RMS Displacement 0.001210 0.001200 NO Predicted change in Energy=-1.241179D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.361798 -0.190268 0.027512 2 1 0 2.282049 0.355957 0.121536 3 1 0 1.437115 -1.242560 0.222178 4 6 0 -1.053451 -0.205315 0.055821 5 1 0 -1.110876 -1.257327 0.259128 6 1 0 -1.975981 0.330842 0.181092 7 1 0 0.147417 1.530263 0.192697 8 6 0 0.154159 0.454352 0.198803 9 6 0 -1.081141 -0.462376 -2.119118 10 1 0 -2.001659 -1.007360 -2.218319 11 1 0 -1.153469 0.588464 -2.323639 12 6 0 1.333973 -0.455395 -2.156273 13 1 0 1.394363 0.597143 -2.354767 14 1 0 2.256414 -0.993463 -2.273031 15 1 0 0.131379 -2.187262 -2.282356 16 6 0 0.128146 -1.111345 -2.293276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074274 0.000000 3 H 1.072794 1.810883 0.000000 4 C 2.415461 3.383031 2.703049 0.000000 5 H 2.703031 3.759462 2.548302 1.073015 0.000000 6 H 3.381702 4.258521 3.758525 1.074346 1.810187 7 H 2.112400 2.437357 3.058225 2.114959 3.059146 8 C 1.379590 2.131565 2.127448 1.383447 2.129271 9 C 3.263436 4.123257 3.525900 2.190253 2.507765 10 H 4.126044 5.067909 4.223330 2.591156 2.644565 11 H 3.530000 4.223236 4.067550 2.510362 3.174814 12 C 2.199997 2.597221 2.507449 3.264306 3.529100 13 H 2.509249 2.641635 3.166541 3.527983 4.067890 14 H 2.595758 2.748735 2.638061 4.123098 4.221386 15 H 3.292021 4.107559 2.978271 3.286184 2.977771 16 C 2.785021 3.552969 2.838685 2.781244 2.840995 6 7 8 9 10 6 H 0.000000 7 H 2.438763 0.000000 8 C 2.133791 1.075950 0.000000 9 C 2.592470 3.290054 2.781927 0.000000 10 H 2.747475 4.107439 3.553397 1.074337 0.000000 11 H 2.648881 2.985169 2.844397 1.072998 1.810296 12 C 4.127619 3.296727 2.786752 2.415410 3.381561 13 H 4.226194 2.985826 2.842396 2.703004 3.758458 14 H 5.068498 4.110581 3.553254 3.383049 4.258447 15 H 4.104922 4.466109 3.624195 2.114730 2.438466 16 C 3.553836 3.627469 2.943220 1.383426 2.133659 11 12 13 14 15 11 H 0.000000 12 C 2.702780 0.000000 13 H 2.548036 1.072792 0.000000 14 H 3.759303 1.074266 1.811033 0.000000 15 H 3.058952 2.112224 3.058313 2.437420 0.000000 16 C 2.129039 1.379514 2.127444 2.131627 1.075976 16 16 C 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 1.068641 1.208604 -0.252572 2 1 0 1.354506 2.130382 0.219309 3 1 0 0.888626 1.276212 -1.307992 4 6 0 1.066433 -1.206855 -0.254789 5 1 0 0.893329 -1.272083 -1.311738 6 1 0 1.360156 -2.128131 0.213396 7 1 0 1.806015 0.000999 1.315931 8 6 0 1.440226 0.002228 0.304068 9 6 0 -1.063616 -1.209176 0.255200 10 1 0 -1.353914 -2.131149 -0.213726 11 1 0 -0.893322 -1.273680 1.312633 12 6 0 -1.072498 1.206217 0.252904 13 1 0 -0.894665 1.274353 1.308657 14 1 0 -1.358892 2.127290 -0.220013 15 1 0 -1.800686 -0.003476 -1.318044 16 6 0 -1.439378 -0.001139 -0.304547 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5636680 3.6730089 2.3341302 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 227.8357799902 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) = -231.615402785 A.U. after 9 cycles Convg = 0.7085D-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 -0.000087688 -0.001188647 -0.009465344 2 1 -0.000008074 0.000010474 -0.000064559 3 1 0.000010302 -0.000017739 0.000054603 4 6 -0.000182039 -0.001492321 -0.012407352 5 1 -0.000011189 0.000008038 0.000089322 6 1 0.000024523 0.000038141 -0.000069515 7 1 0.000002467 0.000012560 0.000004436 8 6 0.000013728 -0.000088943 -0.000110643 9 6 0.000128888 0.001445856 0.012310486 10 1 0.000013814 -0.000020064 0.000051671 11 1 -0.000042378 0.000037796 0.000007066 12 6 0.000155606 0.001193038 0.009601326 13 1 0.000009751 0.000030636 -0.000033809 14 1 -0.000019124 -0.000004542 0.000007510 15 1 0.000016825 -0.000010638 -0.000130365 16 6 -0.000025411 0.000046356 0.000155168 ------------------------------------------------------------------- Cartesian Forces: Max 0.012407352 RMS 0.003210013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002591113 RMS 0.000477576 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= -4.29D-06 DEPred=-1.24D-06 R= 3.45D+00 SS= 1.41D+00 RLast= 2.98D-02 DXNew= 2.4000D+00 8.9371D-02 Trust test= 3.45D+00 RLast= 2.98D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00494 0.00805 0.01315 0.01824 0.02483 Eigenvalues --- 0.02501 0.03387 0.03916 0.04017 0.04159 Eigenvalues --- 0.04249 0.04574 0.04679 0.04826 0.05428 Eigenvalues --- 0.05481 0.05959 0.06154 0.06368 0.06547 Eigenvalues --- 0.06897 0.07700 0.09391 0.09488 0.09775 Eigenvalues --- 0.10202 0.25690 0.26006 0.26087 0.26313 Eigenvalues --- 0.27526 0.27957 0.29097 0.29550 0.32031 Eigenvalues --- 0.32333 0.33164 0.36422 0.36539 0.39126 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.74608071D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.83184 -1.98057 1.66465 -0.62893 0.11300 Iteration 1 RMS(Cart)= 0.00050596 RMS(Int)= 0.00000112 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000107 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000093 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03008 0.00048 -0.00005 0.00002 -0.00003 2.03005 R2 2.02729 0.00037 0.00007 -0.00002 0.00005 2.02733 R3 2.60705 0.00060 -0.00018 0.00013 -0.00006 2.60699 R4 4.15739 -0.00199 0.00000 0.00000 0.00000 4.15739 R5 4.74179 -0.00100 -0.00021 0.00033 0.00012 4.74192 R6 4.90527 -0.00117 -0.00050 0.00003 -0.00047 4.90480 R7 5.26293 -0.00103 -0.00002 0.00005 0.00004 5.26297 R8 4.90804 -0.00117 -0.00114 -0.00030 -0.00145 4.90659 R9 4.73839 -0.00097 0.00108 0.00057 0.00165 4.74004 R10 5.36434 -0.00044 0.00100 0.00058 0.00158 5.36592 R11 2.02770 0.00046 0.00003 0.00000 0.00003 2.02773 R12 2.03022 0.00063 -0.00005 0.00002 -0.00003 2.03019 R13 2.61434 0.00071 -0.00015 0.00012 -0.00003 2.61430 R14 4.13898 -0.00259 0.00000 0.00000 0.00000 4.13898 R15 4.89657 -0.00156 -0.00038 -0.00005 -0.00043 4.89615 R16 4.74390 -0.00135 -0.00043 0.00002 -0.00040 4.74349 R17 5.25579 -0.00129 0.00038 -0.00007 0.00032 5.25611 R18 4.73899 -0.00129 0.00071 0.00062 0.00134 4.74033 R19 5.36870 -0.00050 0.00219 0.00084 0.00303 5.37174 R20 4.89906 -0.00156 -0.00128 -0.00025 -0.00152 4.89754 R21 2.03325 0.00001 -0.00001 0.00009 0.00008 2.03333 R22 5.25708 -0.00130 -0.00016 -0.00001 -0.00017 5.25691 R23 5.37513 -0.00052 0.00035 0.00030 0.00065 5.37578 R24 5.26620 -0.00108 -0.00079 -0.00048 -0.00127 5.26492 R25 5.37135 -0.00047 -0.00105 -0.00031 -0.00136 5.36999 R26 5.56188 -0.00062 -0.00065 -0.00032 -0.00097 5.56091 R27 2.03020 0.00064 -0.00005 0.00003 -0.00002 2.03019 R28 2.02767 0.00048 0.00004 0.00001 0.00005 2.02773 R29 2.61430 0.00069 -0.00010 0.00007 -0.00003 2.61426 R30 2.02728 0.00037 0.00003 0.00002 0.00005 2.02733 R31 2.03007 0.00048 -0.00006 0.00003 -0.00002 2.03005 R32 2.60690 0.00058 -0.00010 0.00009 -0.00001 2.60689 R33 2.03330 0.00001 -0.00002 0.00007 0.00005 2.03335 A1 2.00724 -0.00006 0.00043 -0.00017 0.00026 2.00750 A2 2.09602 -0.00018 -0.00023 0.00006 -0.00017 2.09586 A3 1.48310 0.00008 -0.00081 -0.00014 -0.00095 1.48216 A4 1.51043 0.00014 -0.00038 -0.00023 -0.00061 1.50982 A5 2.24023 0.00044 -0.00069 -0.00017 -0.00086 2.23938 A6 2.09123 -0.00007 0.00000 0.00017 0.00017 2.09139 A7 2.07051 0.00054 0.00061 0.00029 0.00091 2.07141 A8 1.40312 0.00022 0.00042 0.00032 0.00074 1.40386 A9 2.16074 0.00033 -0.00029 -0.00027 -0.00055 2.16018 A10 0.72455 0.00031 0.00013 -0.00006 0.00008 0.72463 A11 0.82083 0.00036 0.00003 0.00001 0.00004 0.82087 A12 0.81178 0.00033 -0.00006 0.00002 -0.00004 0.81173 A13 2.00561 -0.00008 0.00042 -0.00016 0.00027 2.00587 A14 2.08820 -0.00013 0.00012 0.00008 0.00020 2.08840 A15 1.41338 0.00028 -0.00017 0.00021 0.00003 1.41342 A16 2.07999 0.00069 0.00038 0.00032 0.00070 2.08069 A17 2.09386 -0.00024 -0.00035 0.00001 -0.00035 2.09351 A18 1.51334 0.00016 -0.00004 -0.00007 -0.00012 1.51323 A19 1.48921 0.00008 -0.00131 -0.00029 -0.00160 1.48762 A20 2.24704 0.00053 -0.00086 -0.00013 -0.00099 2.24605 A21 2.16244 0.00052 -0.00002 -0.00003 -0.00005 2.16240 A22 0.72486 0.00041 0.00015 -0.00003 0.00011 0.72497 A23 0.81392 0.00042 -0.00011 0.00004 -0.00008 0.81385 A24 0.82215 0.00044 -0.00001 0.00007 0.00006 0.82221 A25 2.12759 -0.00019 0.00045 0.00001 0.00047 2.12806 A26 2.06237 0.00004 -0.00028 -0.00003 -0.00031 2.06207 A27 1.70245 -0.00001 0.00026 0.00016 0.00041 1.70286 A28 1.89056 0.00003 0.00047 0.00029 0.00076 1.89133 A29 2.06094 0.00004 -0.00043 0.00004 -0.00038 2.06056 A30 1.69769 -0.00014 0.00042 0.00013 0.00055 1.69823 A31 1.88806 -0.00012 0.00040 0.00013 0.00053 1.88859 A32 1.89865 0.00009 -0.00101 -0.00010 -0.00111 1.89753 A33 1.51571 -0.00006 -0.00102 -0.00009 -0.00112 1.51459 A34 1.90107 0.00008 -0.00135 -0.00027 -0.00162 1.89945 A35 1.51817 -0.00004 -0.00143 -0.00030 -0.00173 1.51644 A36 2.12597 0.00016 -0.00141 -0.00019 -0.00160 2.12436 A37 0.89730 0.00040 0.00016 0.00009 0.00024 0.89754 A38 1.00245 0.00040 0.00031 0.00011 0.00042 1.00287 A39 1.00105 0.00040 0.00024 0.00014 0.00038 1.00143 A40 0.92919 0.00032 0.00040 0.00018 0.00058 0.92977 A41 0.75268 0.00027 0.00004 0.00006 0.00010 0.75277 A42 0.75233 0.00024 0.00013 0.00008 0.00021 0.75254 A43 0.72493 0.00041 0.00016 -0.00006 0.00010 0.72504 A44 0.82242 0.00042 -0.00002 0.00001 -0.00002 0.82240 A45 1.48730 0.00011 -0.00069 -0.00011 -0.00080 1.48650 A46 2.08336 0.00064 -0.00041 -0.00009 -0.00050 2.08286 A47 0.81367 0.00043 -0.00002 0.00005 0.00003 0.81370 A48 1.51215 0.00015 0.00039 0.00002 0.00041 1.51256 A49 1.41638 0.00022 -0.00090 -0.00015 -0.00105 1.41533 A50 2.16150 0.00053 0.00035 -0.00002 0.00033 2.16184 A51 2.24537 0.00053 -0.00025 -0.00001 -0.00026 2.24511 A52 2.00583 -0.00014 0.00034 -0.00018 0.00016 2.00600 A53 2.09368 -0.00025 -0.00029 0.00003 -0.00026 2.09342 A54 2.08787 -0.00005 0.00007 0.00018 0.00025 2.08812 A55 0.72448 0.00031 0.00013 -0.00005 0.00008 0.72456 A56 0.81123 0.00034 0.00006 0.00011 0.00017 0.81140 A57 1.40527 0.00019 -0.00037 0.00016 -0.00020 1.40506 A58 1.50910 0.00014 -0.00006 -0.00008 -0.00014 1.50896 A59 2.15882 0.00036 0.00015 0.00005 0.00020 2.15902 A60 0.82068 0.00035 -0.00001 0.00008 0.00008 0.82076 A61 2.07281 0.00051 -0.00024 0.00011 -0.00013 2.07268 A62 1.48121 0.00010 -0.00030 0.00006 -0.00024 1.48097 A63 2.23813 0.00045 -0.00021 0.00012 -0.00009 2.23804 A64 2.00751 -0.00010 0.00033 -0.00017 0.00017 2.00768 A65 2.09133 -0.00002 0.00012 0.00007 0.00019 2.09152 A66 2.09625 -0.00020 -0.00028 0.00001 -0.00027 2.09598 A67 0.89774 0.00040 0.00003 0.00005 0.00008 0.89781 A68 1.00216 0.00037 -0.00001 0.00000 -0.00001 1.00215 A69 1.69829 -0.00014 0.00017 0.00014 0.00032 1.69861 A70 1.89750 0.00010 -0.00029 0.00010 -0.00019 1.89731 A71 1.00334 0.00039 0.00000 0.00005 0.00005 1.00339 A72 0.93055 0.00028 0.00003 0.00003 0.00006 0.93062 A73 0.75278 0.00023 -0.00003 0.00005 0.00001 0.75279 A74 1.88936 -0.00014 -0.00009 0.00009 0.00000 1.88936 A75 1.51417 -0.00001 -0.00025 0.00013 -0.00012 1.51405 A76 1.70376 -0.00002 -0.00007 -0.00004 -0.00011 1.70365 A77 1.89489 0.00011 0.00025 0.00025 0.00050 1.89539 A78 0.75318 0.00025 -0.00008 0.00001 -0.00007 0.75310 A79 1.89275 -0.00001 -0.00003 -0.00003 -0.00007 1.89269 A80 1.51157 -0.00003 0.00035 0.00029 0.00064 1.51221 A81 2.12154 0.00019 -0.00003 0.00026 0.00023 2.12176 A82 2.12764 -0.00021 0.00039 0.00004 0.00043 2.12808 A83 2.06057 0.00006 -0.00010 -0.00001 -0.00011 2.06046 A84 2.06216 0.00005 -0.00035 0.00003 -0.00032 2.06185 D1 3.11500 -0.00006 -0.00067 -0.00003 -0.00071 3.11429 D2 0.24891 0.00040 0.00042 -0.00013 0.00030 0.24921 D3 2.27458 0.00052 -0.00074 -0.00016 -0.00090 2.27368 D4 1.93144 0.00036 -0.00064 -0.00008 -0.00072 1.93072 D5 -0.48834 -0.00085 -0.00007 0.00008 0.00001 -0.48833 D6 2.92875 -0.00039 0.00103 -0.00001 0.00102 2.92977 D7 -1.32877 -0.00028 -0.00014 -0.00004 -0.00018 -1.32895 D8 -1.67190 -0.00043 -0.00004 0.00003 -0.00001 -1.67191 D9 1.23526 -0.00037 0.00031 0.00048 0.00079 1.23604 D10 -1.63083 0.00009 0.00141 0.00038 0.00179 -1.62904 D11 0.39483 0.00020 0.00024 0.00035 0.00060 0.39543 D12 0.05170 0.00005 0.00034 0.00043 0.00077 0.05247 D13 -2.55663 0.00014 0.00078 0.00002 0.00080 -2.55582 D14 -3.01215 0.00007 0.00091 0.00006 0.00097 -3.01118 D15 -2.14175 0.00001 0.00011 -0.00014 -0.00003 -2.14179 D16 1.99520 -0.00002 0.00024 -0.00024 0.00000 1.99520 D17 -2.08272 0.00012 0.00029 0.00014 0.00043 -2.08229 D18 -2.53824 0.00005 0.00042 0.00018 0.00060 -2.53764 D19 -1.66785 -0.00001 -0.00038 -0.00002 -0.00040 -1.66825 D20 2.46911 -0.00004 -0.00025 -0.00012 -0.00037 2.46874 D21 -3.09858 0.00003 0.00008 0.00024 0.00031 -3.09827 D22 2.72908 -0.00004 0.00021 0.00027 0.00048 2.72956 D23 -2.68371 -0.00010 -0.00059 0.00008 -0.00052 -2.68423 D24 1.45324 -0.00013 -0.00046 -0.00002 -0.00049 1.45276 D25 -2.01697 -0.00011 -0.00007 -0.00003 -0.00010 -2.01707 D26 0.49538 0.00096 0.00052 0.00017 0.00068 0.49606 D27 -2.92150 0.00050 -0.00056 0.00025 -0.00031 -2.92181 D28 1.33682 0.00048 0.00096 0.00047 0.00143 1.33825 D29 1.67820 0.00060 0.00110 0.00052 0.00161 1.67981 D30 -3.12476 -0.00012 0.00107 -0.00004 0.00103 -3.12373 D31 -0.25845 -0.00058 0.00000 0.00004 0.00004 -0.25841 D32 -2.28332 -0.00060 0.00152 0.00026 0.00178 -2.28154 D33 -1.94194 -0.00048 0.00165 0.00031 0.00196 -1.93998 D34 -1.24128 0.00032 0.00068 -0.00016 0.00051 -1.24077 D35 1.62502 -0.00014 -0.00040 -0.00008 -0.00048 1.62455 D36 -0.39984 -0.00016 0.00112 0.00014 0.00126 -0.39858 D37 -0.05846 -0.00004 0.00126 0.00018 0.00144 -0.05702 D38 2.55622 -0.00013 -0.00115 -0.00004 -0.00119 2.55502 D39 3.01105 -0.00011 -0.00119 -0.00010 -0.00129 3.00976 D40 2.14320 -0.00009 -0.00137 -0.00020 -0.00157 2.14163 D41 -1.99027 0.00000 -0.00170 -0.00009 -0.00179 -1.99206 D42 3.09327 0.00004 0.00108 0.00024 0.00132 3.09459 D43 -2.73508 0.00007 0.00104 0.00018 0.00122 -2.73386 D44 2.68026 0.00009 0.00086 0.00008 0.00094 2.68120 D45 -1.45322 0.00017 0.00053 0.00019 0.00072 -1.45250 D46 2.07876 -0.00010 0.00080 0.00034 0.00114 2.07990 D47 2.53359 -0.00008 0.00076 0.00028 0.00105 2.53464 D48 1.66575 -0.00006 0.00058 0.00018 0.00077 1.66651 D49 -2.46773 0.00002 0.00025 0.00029 0.00054 -2.46719 D50 2.02226 0.00014 -0.00101 -0.00032 -0.00134 2.02093 D51 1.66638 -0.00007 0.00052 0.00002 0.00054 1.66692 D52 2.68100 0.00009 0.00078 -0.00009 0.00069 2.68169 D53 2.14350 -0.00009 -0.00128 -0.00035 -0.00163 2.14187 D54 -2.46608 0.00000 -0.00005 0.00002 -0.00003 -2.46610 D55 -1.45146 0.00016 0.00021 -0.00009 0.00012 -1.45134 D56 -1.98896 -0.00001 -0.00185 -0.00034 -0.00219 -1.99115 D57 2.07870 -0.00012 0.00091 0.00027 0.00118 2.07989 D58 3.09332 0.00004 0.00117 0.00016 0.00133 3.09465 D59 2.55581 -0.00013 -0.00089 -0.00009 -0.00098 2.55483 D60 2.53338 -0.00009 0.00088 0.00027 0.00115 2.53453 D61 -2.73519 0.00007 0.00113 0.00016 0.00130 -2.73389 D62 3.01049 -0.00011 -0.00092 -0.00009 -0.00102 3.00948 D63 0.94022 -0.00040 0.00088 0.00027 0.00114 0.94137 D64 -2.68424 -0.00011 -0.00045 0.00015 -0.00031 -2.68455 D65 -1.66812 -0.00001 -0.00028 -0.00003 -0.00032 -1.66844 D66 -2.14185 0.00000 0.00015 -0.00014 0.00001 -2.14184 D67 1.45126 -0.00012 0.00032 0.00014 0.00046 1.45172 D68 2.46737 -0.00002 0.00049 -0.00004 0.00045 2.46782 D69 1.99365 0.00000 0.00093 -0.00015 0.00078 1.99443 D70 -3.09848 0.00002 0.00006 0.00023 0.00029 -3.09820 D71 -2.08237 0.00012 0.00023 0.00005 0.00028 -2.08209 D72 -2.55609 0.00014 0.00067 -0.00006 0.00061 -2.55548 D73 2.72914 -0.00004 0.00016 0.00030 0.00046 2.72959 D74 -2.53793 0.00006 0.00033 0.00012 0.00045 -2.53748 D75 -3.01166 0.00007 0.00077 0.00001 0.00078 -3.01088 D76 -0.94913 0.00032 -0.00010 0.00008 -0.00002 -0.94915 D77 2.42686 -0.00002 0.00001 -0.00006 -0.00005 2.42681 D78 -2.42497 0.00002 0.00018 -0.00006 0.00011 -2.42486 D79 -3.13769 -0.00001 -0.00063 -0.00023 -0.00086 -3.13855 D80 3.13895 0.00003 0.00071 0.00027 0.00098 3.13994 D81 -1.71288 0.00007 0.00088 0.00027 0.00115 -1.71173 D82 -2.42560 0.00004 0.00007 0.00011 0.00018 -2.42543 D83 1.70907 -0.00005 0.00017 0.00010 0.00027 1.70934 D84 3.14043 -0.00001 0.00033 0.00010 0.00043 3.14086 D85 2.42770 -0.00004 -0.00047 -0.00007 -0.00054 2.42716 D86 -0.40091 -0.00018 0.00143 0.00027 0.00169 -0.39922 D87 -0.05937 -0.00005 0.00154 0.00027 0.00181 -0.05756 D88 -1.24413 0.00032 0.00146 0.00019 0.00165 -1.24249 D89 1.61991 -0.00013 0.00116 0.00048 0.00164 1.62155 D90 -2.28172 -0.00061 0.00083 0.00022 0.00106 -2.28066 D91 -1.94018 -0.00048 0.00095 0.00023 0.00118 -1.93900 D92 -3.12494 -0.00011 0.00086 0.00015 0.00101 -3.12393 D93 -0.26090 -0.00056 0.00057 0.00043 0.00100 -0.25990 D94 1.33902 0.00045 0.00047 0.00019 0.00066 1.33967 D95 1.68055 0.00058 0.00059 0.00019 0.00078 1.68133 D96 0.49579 0.00095 0.00050 0.00012 0.00061 0.49640 D97 -2.92335 0.00050 0.00020 0.00040 0.00060 -2.92275 D98 0.39569 0.00022 0.00002 0.00026 0.00028 0.39597 D99 0.05251 0.00006 0.00018 0.00031 0.00049 0.05300 D100 1.23757 -0.00036 -0.00034 0.00025 -0.00009 1.23748 D101 -1.62623 0.00008 -0.00008 -0.00003 -0.00011 -1.62634 D102 -1.32965 -0.00027 0.00033 -0.00005 0.00028 -1.32937 D103 -1.67283 -0.00044 0.00049 0.00000 0.00049 -1.67234 D104 -0.48777 -0.00086 -0.00003 -0.00006 -0.00010 -0.48786 D105 2.93162 -0.00042 0.00023 -0.00034 -0.00012 2.93150 D106 2.27213 0.00054 -0.00019 0.00019 0.00001 2.27214 D107 1.92895 0.00038 -0.00003 0.00024 0.00021 1.92916 D108 3.11401 -0.00004 -0.00055 0.00018 -0.00037 3.11364 D109 0.25021 0.00040 -0.00030 -0.00009 -0.00039 0.24982 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.002819 0.001800 NO RMS Displacement 0.000506 0.001200 YES Predicted change in Energy=-2.703113D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.361956 -0.190964 0.027822 2 1 0 2.282121 0.355489 0.121184 3 1 0 1.437320 -1.243215 0.222828 4 6 0 -1.053569 -0.205237 0.055895 5 1 0 -1.111927 -1.257030 0.260148 6 1 0 -1.975613 0.331983 0.180059 7 1 0 0.147928 1.529761 0.191205 8 6 0 0.154378 0.453815 0.198690 9 6 0 -1.081372 -0.462594 -2.119007 10 1 0 -2.001414 -1.008451 -2.217725 11 1 0 -1.154654 0.588235 -2.323396 12 6 0 1.334010 -0.454788 -2.156121 13 1 0 1.394487 0.597877 -2.354053 14 1 0 2.256356 -0.992985 -2.272935 15 1 0 0.131965 -2.186745 -2.283144 16 6 0 0.128263 -1.110799 -2.293462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074258 0.000000 3 H 1.072819 1.811043 0.000000 4 C 2.415731 3.383121 2.703663 0.000000 5 H 2.703806 3.760198 2.549557 1.073030 0.000000 6 H 3.381718 4.258206 3.759148 1.074331 1.810340 7 H 2.112215 2.436923 3.058256 2.114739 3.059116 8 C 1.379558 2.131423 2.127542 1.383429 2.129389 9 C 3.263818 4.123203 3.526665 2.190252 2.508474 10 H 4.125897 5.067494 4.223305 2.590929 2.644397 11 H 3.531105 4.223927 4.068881 2.510148 3.175142 12 C 2.199998 2.596456 2.508323 3.264327 3.530518 13 H 2.509314 2.640728 3.167297 3.527864 4.069009 14 H 2.595510 2.747882 2.638611 4.123058 4.222743 15 H 3.291897 4.106936 2.978942 3.286787 2.979927 16 C 2.785042 3.552411 2.839521 2.781412 2.842600 6 7 8 9 10 6 H 0.000000 7 H 2.438078 0.000000 8 C 2.133554 1.075991 0.000000 9 C 2.591664 3.289032 2.781834 0.000000 10 H 2.747143 4.106718 3.553129 1.074329 0.000000 11 H 2.647060 2.984360 2.844741 1.073026 1.810407 12 C 4.126785 3.294718 2.786077 2.415680 3.381626 13 H 4.224925 2.983396 2.841675 2.703650 3.759125 14 H 5.067769 4.108735 3.552531 3.383111 4.258156 15 H 4.105270 4.464871 3.623887 2.114669 2.438025 16 C 3.553339 3.625812 2.942707 1.383409 2.133479 11 12 13 14 15 11 H 0.000000 12 C 2.703577 0.000000 13 H 2.549343 1.072818 0.000000 14 H 3.760025 1.074255 1.811144 0.000000 15 H 3.059007 2.112042 3.058286 2.436844 0.000000 16 C 2.129199 1.379507 2.127574 2.131451 1.076002 16 16 C 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 1.069400 1.208161 -0.252939 2 1 0 1.355077 2.129695 0.219497 3 1 0 0.890082 1.275934 -1.308491 4 6 0 1.065924 -1.207566 -0.254405 5 1 0 0.894063 -1.273618 -1.311521 6 1 0 1.358333 -2.128508 0.215223 7 1 0 1.804013 0.000493 1.316563 8 6 0 1.439816 0.001637 0.304082 9 6 0 -1.064353 -1.208856 0.254638 10 1 0 -1.354850 -2.130196 -0.215392 11 1 0 -0.894310 -1.274434 1.312073 12 6 0 -1.071595 1.206813 0.253154 13 1 0 -0.893479 1.274907 1.308889 14 1 0 -1.357441 2.127958 -0.219929 15 1 0 -1.800863 -0.001886 -1.317814 16 6 0 -1.439297 -0.000246 -0.304380 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5628838 3.6736374 2.3341641 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 227.8362252481 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) = -231.615403588 A.U. after 8 cycles Convg = 0.6226D-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 -0.000127204 -0.001162602 -0.009510245 2 1 0.000007469 -0.000008808 -0.000024057 3 1 0.000013003 -0.000005273 0.000031395 4 6 -0.000149512 -0.001473361 -0.012415529 5 1 -0.000011937 0.000011762 0.000058473 6 1 0.000002151 0.000008850 -0.000024096 7 1 0.000010411 -0.000003946 0.000044121 8 6 -0.000004294 -0.000001820 -0.000120353 9 6 0.000160804 0.001447998 0.012341432 10 1 -0.000002511 0.000001940 0.000018767 11 1 -0.000034504 0.000014202 0.000010605 12 6 0.000129638 0.001168734 0.009609134 13 1 0.000010137 0.000009989 -0.000026020 14 1 -0.000000259 0.000014661 -0.000016839 15 1 0.000002989 0.000001722 -0.000115134 16 6 -0.000006379 -0.000024050 0.000138347 ------------------------------------------------------------------- Cartesian Forces: Max 0.012415529 RMS 0.003215723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002590429 RMS 0.000477510 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= -8.03D-07 DEPred=-2.70D-07 R= 2.97D+00 Trust test= 2.97D+00 RLast= 1.19D-02 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00434 0.00685 0.01289 0.01823 0.02485 Eigenvalues --- 0.02593 0.03078 0.03405 0.03930 0.04038 Eigenvalues --- 0.04171 0.04498 0.04674 0.04780 0.05308 Eigenvalues --- 0.05445 0.05681 0.05974 0.06392 0.06533 Eigenvalues --- 0.06721 0.07421 0.09324 0.09405 0.09729 Eigenvalues --- 0.10309 0.25604 0.25916 0.26028 0.26310 Eigenvalues --- 0.27524 0.27956 0.29084 0.29278 0.32024 Eigenvalues --- 0.32329 0.33162 0.36042 0.36539 0.37349 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.68660973D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.38343 -1.92243 0.89978 -0.44718 0.08640 Iteration 1 RMS(Cart)= 0.00034352 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000040 Iteration 1 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000082 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03005 0.00048 -0.00001 0.00001 0.00000 2.03005 R2 2.02733 0.00037 0.00006 0.00001 0.00007 2.02740 R3 2.60699 0.00059 -0.00004 -0.00001 -0.00005 2.60694 R4 4.15739 -0.00199 0.00000 0.00000 0.00000 4.15739 R5 4.74192 -0.00101 0.00066 -0.00007 0.00059 4.74251 R6 4.90480 -0.00116 -0.00020 0.00012 -0.00007 4.90473 R7 5.26297 -0.00103 0.00007 0.00002 0.00008 5.26305 R8 4.90659 -0.00116 -0.00080 -0.00005 -0.00084 4.90575 R9 4.74004 -0.00098 0.00114 0.00007 0.00121 4.74125 R10 5.36592 -0.00045 0.00135 -0.00006 0.00129 5.36721 R11 2.02773 0.00046 0.00004 0.00001 0.00005 2.02778 R12 2.03019 0.00063 -0.00001 0.00001 0.00000 2.03019 R13 2.61430 0.00070 -0.00003 0.00000 -0.00003 2.61427 R14 4.13898 -0.00259 0.00000 0.00000 0.00000 4.13898 R15 4.89615 -0.00155 -0.00035 0.00006 -0.00029 4.89586 R16 4.74349 -0.00136 0.00003 -0.00022 -0.00018 4.74331 R17 5.25611 -0.00128 -0.00031 0.00013 -0.00018 5.25593 R18 4.74033 -0.00130 0.00128 0.00007 0.00135 4.74168 R19 5.37174 -0.00051 0.00182 0.00025 0.00207 5.37381 R20 4.89754 -0.00154 -0.00081 -0.00003 -0.00084 4.89670 R21 2.03333 0.00000 0.00008 -0.00008 0.00000 2.03333 R22 5.25691 -0.00130 -0.00002 0.00000 -0.00001 5.25689 R23 5.37578 -0.00052 0.00089 -0.00016 0.00073 5.37651 R24 5.26492 -0.00107 -0.00114 -0.00005 -0.00120 5.26373 R25 5.36999 -0.00047 -0.00048 -0.00027 -0.00076 5.36923 R26 5.56091 -0.00061 -0.00101 0.00008 -0.00092 5.55999 R27 2.03019 0.00064 0.00001 -0.00001 0.00000 2.03019 R28 2.02773 0.00047 0.00008 -0.00002 0.00006 2.02778 R29 2.61426 0.00069 -0.00007 0.00004 -0.00003 2.61423 R30 2.02733 0.00036 0.00007 -0.00001 0.00006 2.02739 R31 2.03005 0.00048 0.00000 -0.00001 -0.00001 2.03004 R32 2.60689 0.00058 -0.00003 0.00005 0.00002 2.60691 R33 2.03335 0.00000 0.00006 -0.00006 0.00000 2.03335 A1 2.00750 -0.00007 -0.00010 0.00003 -0.00007 2.00744 A2 2.09586 -0.00018 0.00000 0.00000 0.00000 2.09585 A3 1.48216 0.00009 -0.00054 0.00003 -0.00051 1.48165 A4 1.50982 0.00014 -0.00033 -0.00008 -0.00041 1.50941 A5 2.23938 0.00045 -0.00049 -0.00002 -0.00050 2.23887 A6 2.09139 -0.00007 0.00029 -0.00003 0.00027 2.09166 A7 2.07141 0.00053 0.00054 0.00006 0.00059 2.07201 A8 1.40386 0.00022 0.00044 0.00012 0.00056 1.40442 A9 2.16018 0.00034 -0.00053 -0.00004 -0.00056 2.15962 A10 0.72463 0.00031 -0.00004 -0.00001 -0.00005 0.72457 A11 0.82087 0.00035 -0.00001 0.00000 0.00000 0.82087 A12 0.81173 0.00033 -0.00004 0.00000 -0.00003 0.81170 A13 2.00587 -0.00009 -0.00008 0.00001 -0.00007 2.00581 A14 2.08840 -0.00012 0.00013 -0.00001 0.00011 2.08851 A15 1.41342 0.00027 0.00025 0.00003 0.00027 1.41369 A16 2.08069 0.00068 0.00065 0.00006 0.00070 2.08139 A17 2.09351 -0.00024 -0.00015 -0.00001 -0.00016 2.09336 A18 1.51323 0.00016 -0.00007 0.00001 -0.00007 1.51316 A19 1.48762 0.00009 -0.00092 -0.00005 -0.00097 1.48665 A20 2.24605 0.00054 -0.00047 -0.00003 -0.00050 2.24555 A21 2.16240 0.00052 0.00003 -0.00001 0.00002 2.16242 A22 0.72497 0.00040 0.00001 0.00001 0.00002 0.72499 A23 0.81385 0.00042 0.00003 -0.00001 0.00002 0.81386 A24 0.82221 0.00044 0.00012 0.00000 0.00012 0.82233 A25 2.12806 -0.00020 0.00033 -0.00004 0.00030 2.12835 A26 2.06207 0.00004 -0.00013 -0.00002 -0.00015 2.06192 A27 1.70286 -0.00002 0.00043 -0.00002 0.00041 1.70327 A28 1.89133 0.00002 0.00067 0.00003 0.00070 1.89202 A29 2.06056 0.00004 -0.00015 0.00007 -0.00008 2.06048 A30 1.69823 -0.00014 0.00031 0.00003 0.00034 1.69858 A31 1.88859 -0.00013 0.00030 0.00001 0.00031 1.88890 A32 1.89753 0.00010 -0.00019 0.00006 -0.00013 1.89740 A33 1.51459 -0.00005 -0.00017 0.00005 -0.00011 1.51448 A34 1.89945 0.00009 -0.00044 -0.00006 -0.00050 1.89895 A35 1.51644 -0.00003 -0.00051 -0.00007 -0.00057 1.51587 A36 2.12436 0.00017 -0.00037 0.00000 -0.00037 2.12400 A37 0.89754 0.00039 0.00018 0.00001 0.00019 0.89773 A38 1.00287 0.00039 0.00027 0.00001 0.00028 1.00315 A39 1.00143 0.00039 0.00031 0.00002 0.00033 1.00176 A40 0.92977 0.00032 0.00043 0.00001 0.00044 0.93021 A41 0.75277 0.00027 0.00010 0.00001 0.00011 0.75288 A42 0.75254 0.00024 0.00015 0.00001 0.00016 0.75270 A43 0.72504 0.00041 -0.00003 0.00000 -0.00003 0.72501 A44 0.82240 0.00042 -0.00004 -0.00001 -0.00005 0.82235 A45 1.48650 0.00011 -0.00052 0.00002 -0.00049 1.48601 A46 2.08286 0.00064 -0.00022 -0.00013 -0.00035 2.08251 A47 0.81370 0.00043 0.00001 0.00000 0.00001 0.81371 A48 1.51256 0.00015 0.00015 0.00005 0.00020 1.51276 A49 1.41533 0.00022 -0.00051 -0.00014 -0.00065 1.41468 A50 2.16184 0.00053 -0.00005 0.00006 0.00001 2.16185 A51 2.24511 0.00054 -0.00023 0.00003 -0.00020 2.24491 A52 2.00600 -0.00014 -0.00014 0.00002 -0.00012 2.00587 A53 2.09342 -0.00025 -0.00004 -0.00001 -0.00005 2.09337 A54 2.08812 -0.00005 0.00034 0.00000 0.00035 2.08847 A55 0.72456 0.00031 -0.00002 0.00001 -0.00001 0.72454 A56 0.81140 0.00034 0.00016 0.00001 0.00017 0.81157 A57 1.40506 0.00019 0.00014 0.00002 0.00016 1.40523 A58 1.50896 0.00014 -0.00005 0.00001 -0.00004 1.50892 A59 2.15902 0.00036 0.00014 0.00001 0.00015 2.15917 A60 0.82076 0.00035 0.00013 0.00000 0.00013 0.82089 A61 2.07268 0.00051 0.00021 -0.00003 0.00018 2.07286 A62 1.48097 0.00010 -0.00018 0.00015 -0.00003 1.48094 A63 2.23804 0.00045 0.00005 0.00009 0.00013 2.23817 A64 2.00768 -0.00010 -0.00011 -0.00002 -0.00012 2.00756 A65 2.09152 -0.00002 0.00014 -0.00003 0.00012 2.09164 A66 2.09598 -0.00020 -0.00016 0.00003 -0.00013 2.09586 A67 0.89781 0.00040 0.00010 -0.00003 0.00007 0.89788 A68 1.00215 0.00037 0.00002 -0.00005 -0.00002 1.00212 A69 1.69861 -0.00015 0.00040 -0.00004 0.00036 1.69897 A70 1.89731 0.00010 0.00024 0.00014 0.00038 1.89769 A71 1.00339 0.00039 0.00013 -0.00004 0.00009 1.00349 A72 0.93062 0.00028 0.00013 -0.00006 0.00006 0.93068 A73 0.75279 0.00023 0.00006 -0.00001 0.00005 0.75284 A74 1.88936 -0.00014 0.00027 -0.00008 0.00019 1.88955 A75 1.51405 -0.00001 0.00030 0.00014 0.00044 1.51449 A76 1.70365 -0.00003 -0.00003 -0.00006 -0.00009 1.70356 A77 1.89539 0.00011 0.00064 0.00019 0.00083 1.89622 A78 0.75310 0.00025 -0.00001 -0.00003 -0.00003 0.75307 A79 1.89269 -0.00001 -0.00002 -0.00006 -0.00008 1.89261 A80 1.51221 -0.00003 0.00071 0.00021 0.00091 1.51312 A81 2.12176 0.00019 0.00056 0.00019 0.00075 2.12251 A82 2.12808 -0.00022 0.00036 -0.00005 0.00031 2.12839 A83 2.06046 0.00006 -0.00005 0.00002 -0.00003 2.06043 A84 2.06185 0.00005 -0.00014 0.00006 -0.00008 2.06176 D1 3.11429 -0.00005 -0.00042 0.00005 -0.00038 3.11392 D2 0.24921 0.00041 -0.00061 0.00000 -0.00061 0.24860 D3 2.27368 0.00053 -0.00061 0.00005 -0.00056 2.27312 D4 1.93072 0.00037 -0.00048 0.00007 -0.00041 1.93031 D5 -0.48833 -0.00085 0.00002 0.00007 0.00009 -0.48824 D6 2.92977 -0.00040 -0.00017 0.00003 -0.00014 2.92962 D7 -1.32895 -0.00028 -0.00017 0.00008 -0.00009 -1.32904 D8 -1.67191 -0.00043 -0.00004 0.00010 0.00006 -1.67185 D9 1.23604 -0.00037 0.00049 0.00019 0.00069 1.23673 D10 -1.62904 0.00008 0.00030 0.00015 0.00045 -1.62859 D11 0.39543 0.00021 0.00031 0.00020 0.00050 0.39593 D12 0.05247 0.00005 0.00044 0.00022 0.00065 0.05312 D13 -2.55582 0.00013 0.00047 -0.00004 0.00043 -2.55540 D14 -3.01118 0.00006 0.00056 -0.00005 0.00051 -3.01067 D15 -2.14179 0.00000 0.00004 -0.00013 -0.00009 -2.14188 D16 1.99520 -0.00003 -0.00019 -0.00018 -0.00037 1.99483 D17 -2.08229 0.00012 0.00015 0.00013 0.00028 -2.08201 D18 -2.53764 0.00005 0.00023 0.00013 0.00036 -2.53728 D19 -1.66825 -0.00001 -0.00029 0.00005 -0.00024 -1.66849 D20 2.46874 -0.00004 -0.00052 -0.00001 -0.00052 2.46821 D21 -3.09827 0.00003 0.00019 0.00015 0.00034 -3.09793 D22 2.72956 -0.00004 0.00027 0.00015 0.00042 2.72998 D23 -2.68423 -0.00009 -0.00025 0.00007 -0.00018 -2.68441 D24 1.45276 -0.00012 -0.00048 0.00002 -0.00046 1.45229 D25 -2.01707 -0.00011 0.00015 -0.00014 0.00001 -2.01706 D26 0.49606 0.00096 0.00055 0.00004 0.00059 0.49665 D27 -2.92181 0.00050 0.00074 0.00007 0.00081 -2.92100 D28 1.33825 0.00047 0.00112 0.00009 0.00122 1.33947 D29 1.67981 0.00059 0.00123 0.00012 0.00135 1.68116 D30 -3.12373 -0.00012 0.00030 0.00002 0.00032 -3.12341 D31 -0.25841 -0.00058 0.00049 0.00005 0.00054 -0.25787 D32 -2.28154 -0.00061 0.00088 0.00007 0.00095 -2.28059 D33 -1.93998 -0.00049 0.00098 0.00010 0.00108 -1.93890 D34 -1.24077 0.00032 0.00008 0.00002 0.00010 -1.24066 D35 1.62455 -0.00014 0.00028 0.00005 0.00033 1.62487 D36 -0.39858 -0.00017 0.00066 0.00007 0.00073 -0.39784 D37 -0.05702 -0.00004 0.00077 0.00010 0.00087 -0.05615 D38 2.55502 -0.00013 -0.00056 -0.00001 -0.00057 2.55446 D39 3.00976 -0.00010 -0.00067 0.00001 -0.00066 3.00909 D40 2.14163 -0.00008 -0.00077 -0.00009 -0.00086 2.14078 D41 -1.99206 0.00001 -0.00070 0.00002 -0.00068 -1.99274 D42 3.09459 0.00004 0.00077 0.00008 0.00085 3.09544 D43 -2.73386 0.00006 0.00065 0.00010 0.00075 -2.73311 D44 2.68120 0.00008 0.00056 0.00000 0.00056 2.68176 D45 -1.45250 0.00017 0.00063 0.00011 0.00074 -1.45176 D46 2.07990 -0.00011 0.00083 0.00006 0.00089 2.08080 D47 2.53464 -0.00008 0.00072 0.00008 0.00080 2.53543 D48 1.66651 -0.00006 0.00062 -0.00002 0.00061 1.66712 D49 -2.46719 0.00003 0.00069 0.00009 0.00078 -2.46640 D50 2.02093 0.00014 -0.00095 -0.00003 -0.00098 2.01995 D51 1.66692 -0.00007 0.00032 -0.00003 0.00029 1.66721 D52 2.68169 0.00009 0.00029 -0.00002 0.00027 2.68196 D53 2.14187 -0.00008 -0.00099 -0.00009 -0.00108 2.14080 D54 -2.46610 0.00000 0.00031 -0.00004 0.00027 -2.46583 D55 -1.45134 0.00016 0.00028 -0.00003 0.00025 -1.45109 D56 -1.99115 0.00000 -0.00099 -0.00010 -0.00109 -1.99225 D57 2.07989 -0.00012 0.00070 0.00008 0.00078 2.08066 D58 3.09465 0.00004 0.00067 0.00009 0.00076 3.09541 D59 2.55483 -0.00013 -0.00060 0.00002 -0.00059 2.55425 D60 2.53453 -0.00010 0.00068 0.00009 0.00077 2.53530 D61 -2.73389 0.00006 0.00065 0.00010 0.00075 -2.73314 D62 3.00948 -0.00010 -0.00062 0.00003 -0.00059 3.00888 D63 0.94137 -0.00041 0.00075 0.00008 0.00083 0.94219 D64 -2.68455 -0.00011 -0.00015 0.00007 -0.00009 -2.68463 D65 -1.66844 -0.00001 -0.00034 0.00008 -0.00026 -1.66870 D66 -2.14184 0.00000 0.00003 -0.00015 -0.00012 -2.14196 D67 1.45172 -0.00012 0.00002 0.00000 0.00003 1.45174 D68 2.46782 -0.00002 -0.00016 0.00002 -0.00015 2.46768 D69 1.99443 -0.00001 0.00021 -0.00022 -0.00001 1.99442 D70 -3.09820 0.00002 0.00015 0.00012 0.00028 -3.09792 D71 -2.08209 0.00012 -0.00004 0.00014 0.00010 -2.08199 D72 -2.55548 0.00013 0.00034 -0.00010 0.00024 -2.55525 D73 2.72959 -0.00004 0.00031 0.00013 0.00044 2.73003 D74 -2.53748 0.00006 0.00013 0.00014 0.00027 -2.53722 D75 -3.01088 0.00007 0.00050 -0.00010 0.00040 -3.01048 D76 -0.94915 0.00032 -0.00008 0.00011 0.00003 -0.94912 D77 2.42681 -0.00002 -0.00009 -0.00002 -0.00011 2.42670 D78 -2.42486 0.00002 0.00007 -0.00010 -0.00002 -2.42488 D79 -3.13855 -0.00001 -0.00046 -0.00013 -0.00059 -3.13914 D80 3.13994 0.00003 0.00055 0.00014 0.00069 3.14062 D81 -1.71173 0.00007 0.00071 0.00006 0.00078 -1.71096 D82 -2.42543 0.00004 0.00018 0.00003 0.00021 -2.42522 D83 1.70934 -0.00005 0.00005 0.00014 0.00018 1.70952 D84 3.14086 -0.00001 0.00021 0.00006 0.00027 3.14113 D85 2.42716 -0.00004 -0.00033 0.00003 -0.00030 2.42686 D86 -0.39922 -0.00019 0.00093 0.00012 0.00105 -0.39817 D87 -0.05756 -0.00006 0.00097 0.00014 0.00111 -0.05645 D88 -1.24249 0.00031 0.00081 0.00013 0.00094 -1.24155 D89 1.62155 -0.00013 0.00146 0.00027 0.00173 1.62328 D90 -2.28066 -0.00062 0.00080 0.00000 0.00080 -2.27987 D91 -1.93900 -0.00049 0.00083 0.00002 0.00086 -1.93814 D92 -3.12393 -0.00012 0.00068 0.00001 0.00069 -3.12324 D93 -0.25990 -0.00057 0.00133 0.00015 0.00148 -0.25842 D94 1.33967 0.00045 0.00045 -0.00003 0.00043 1.34010 D95 1.68133 0.00058 0.00049 0.00000 0.00049 1.68182 D96 0.49640 0.00095 0.00033 -0.00002 0.00032 0.49672 D97 -2.92275 0.00050 0.00099 0.00012 0.00111 -2.92164 D98 0.39597 0.00022 0.00018 0.00013 0.00031 0.39628 D99 0.05300 0.00006 0.00027 0.00015 0.00042 0.05342 D100 1.23748 -0.00036 0.00015 0.00005 0.00020 1.23768 D101 -1.62634 0.00008 -0.00051 -0.00009 -0.00060 -1.62694 D102 -1.32937 -0.00027 -0.00022 0.00012 -0.00011 -1.32947 D103 -1.67234 -0.00044 -0.00014 0.00014 0.00001 -1.67234 D104 -0.48786 -0.00086 -0.00025 0.00004 -0.00021 -0.48808 D105 2.93150 -0.00041 -0.00092 -0.00009 -0.00101 2.93049 D106 2.27214 0.00055 0.00009 0.00017 0.00026 2.27239 D107 1.92916 0.00038 0.00018 0.00019 0.00037 1.92953 D108 3.11364 -0.00004 0.00006 0.00009 0.00015 3.11379 D109 0.24982 0.00041 -0.00060 -0.00005 -0.00065 0.24917 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001881 0.001800 NO RMS Displacement 0.000344 0.001200 YES Predicted change in Energy=-1.452935D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.362084 -0.191371 0.028125 2 1 0 2.282255 0.355137 0.121092 3 1 0 1.437599 -1.243587 0.223459 4 6 0 -1.053611 -0.205127 0.055810 5 1 0 -1.112608 -1.256726 0.261016 6 1 0 -1.975394 0.332677 0.179362 7 1 0 0.148355 1.529497 0.190713 8 6 0 0.154538 0.453552 0.198470 9 6 0 -1.081564 -0.462798 -2.119054 10 1 0 -2.001340 -1.009172 -2.217390 11 1 0 -1.155649 0.588003 -2.323452 12 6 0 1.334021 -0.454424 -2.155909 13 1 0 1.394597 0.598271 -2.353814 14 1 0 2.256342 -0.992615 -2.272914 15 1 0 0.132286 -2.186459 -2.284072 16 6 0 0.128324 -1.110506 -2.293454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074257 0.000000 3 H 1.072854 1.811033 0.000000 4 C 2.415893 3.383217 2.704188 0.000000 5 H 2.704315 3.760688 2.550517 1.073057 0.000000 6 H 3.381754 4.258107 3.759664 1.074328 1.810323 7 H 2.112098 2.436698 3.058302 2.114672 3.059086 8 C 1.379533 2.131397 2.127710 1.383413 2.129464 9 C 3.264271 4.123415 3.527489 2.190253 2.509187 10 H 4.125986 5.067448 4.223623 2.590776 2.644547 11 H 3.532183 4.224832 4.070185 2.510050 3.175587 12 C 2.199997 2.596010 2.508963 3.264144 3.531460 13 H 2.509627 2.640495 3.168063 3.527812 4.069942 14 H 2.595471 2.747430 2.639167 4.122970 4.223787 15 H 3.292269 4.106932 2.980027 3.287412 2.981885 16 C 2.785086 3.552121 2.840204 2.781318 2.843697 6 7 8 9 10 6 H 0.000000 7 H 2.437789 0.000000 8 C 2.133444 1.075991 0.000000 9 C 2.591221 3.288915 2.781827 0.000000 10 H 2.746935 4.106701 3.552992 1.074329 0.000000 11 H 2.645987 2.984604 2.845128 1.073056 1.810362 12 C 4.126166 3.293688 2.785444 2.415881 3.381739 13 H 4.224258 2.982435 2.841275 2.704136 3.759637 14 H 5.067311 4.107811 3.552002 3.383192 4.258076 15 H 4.105711 4.464655 3.623971 2.114632 2.437788 16 C 3.552918 3.625066 2.942219 1.383391 2.133430 11 12 13 14 15 11 H 0.000000 12 C 2.704290 0.000000 13 H 2.550447 1.072848 0.000000 14 H 3.760663 1.074251 1.811095 0.000000 15 H 3.059079 2.111998 3.058269 2.436596 0.000000 16 C 2.129418 1.379517 2.127677 2.131379 1.076000 16 16 C 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 1.070678 1.207303 -0.253179 2 1 0 1.356769 2.128565 0.219534 3 1 0 0.891914 1.275436 -1.308838 4 6 0 1.064804 -1.208582 -0.254137 5 1 0 0.894010 -1.275079 -1.311425 6 1 0 1.355926 -2.129540 0.216252 7 1 0 1.803237 -0.000799 1.316791 8 6 0 1.439459 0.000454 0.304161 9 6 0 -1.065630 -1.208100 0.254252 10 1 0 -1.356710 -2.128893 -0.216487 11 1 0 -0.895845 -1.274686 1.311697 12 6 0 -1.070220 1.207777 0.253322 13 1 0 -0.892178 1.275757 1.309107 14 1 0 -1.355325 2.129182 -0.219693 15 1 0 -1.801432 0.000143 -1.317502 16 6 0 -1.439152 0.001134 -0.304325 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5622811 3.6740689 2.3341706 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 227.8350223129 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) = -231.615403914 A.U. after 8 cycles Convg = 0.4932D-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 -0.000123512 -0.001159242 -0.009568775 2 1 0.000002606 -0.000004224 0.000005392 3 1 -0.000011650 0.000011821 0.000001111 4 6 -0.000155270 -0.001464189 -0.012385327 5 1 0.000001585 0.000015998 0.000004135 6 1 -0.000001604 0.000006575 -0.000002000 7 1 0.000008147 0.000000372 0.000022640 8 6 -0.000011599 0.000031777 -0.000035467 9 6 0.000162843 0.001458383 0.012390889 10 1 0.000000542 -0.000002469 -0.000009374 11 1 -0.000001943 -0.000005648 0.000024739 12 6 0.000122767 0.001151990 0.009584243 13 1 -0.000004047 -0.000002349 0.000011506 14 1 0.000004821 0.000009748 -0.000022927 15 1 -0.000000119 0.000000812 -0.000062232 16 6 0.000006433 -0.000049357 0.000041448 ------------------------------------------------------------------- Cartesian Forces: Max 0.012390889 RMS 0.003219037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002587090 RMS 0.000476979 Search for a local minimum. Step number 13 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 DE= -3.26D-07 DEPred=-1.45D-07 R= 2.24D+00 Trust test= 2.24D+00 RLast= 8.19D-03 DXMaxT set to 1.43D+00 ITU= 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00393 0.00720 0.01287 0.01789 0.01881 Eigenvalues --- 0.02509 0.02705 0.03419 0.03938 0.04038 Eigenvalues --- 0.04158 0.04306 0.04651 0.04788 0.05039 Eigenvalues --- 0.05420 0.05539 0.05971 0.06385 0.06527 Eigenvalues --- 0.06671 0.07565 0.09278 0.09413 0.09718 Eigenvalues --- 0.10210 0.25528 0.25822 0.26021 0.26305 Eigenvalues --- 0.27522 0.27953 0.29079 0.29354 0.32025 Eigenvalues --- 0.32325 0.33156 0.36206 0.36539 0.37822 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.63963791D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.65268 -1.20888 0.70263 -0.18524 0.03880 Iteration 1 RMS(Cart)= 0.00012447 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000025 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000079 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03005 0.00048 0.00001 -0.00001 0.00000 2.03005 R2 2.02740 0.00036 0.00001 -0.00001 0.00000 2.02740 R3 2.60694 0.00059 0.00001 0.00000 0.00001 2.60695 R4 4.15739 -0.00199 0.00000 0.00000 0.00000 4.15739 R5 4.74251 -0.00102 0.00009 -0.00010 -0.00001 4.74250 R6 4.90473 -0.00116 0.00006 0.00011 0.00018 4.90491 R7 5.26305 -0.00104 0.00005 0.00000 0.00006 5.26311 R8 4.90575 -0.00115 -0.00015 -0.00002 -0.00017 4.90558 R9 4.74125 -0.00099 0.00023 0.00003 0.00026 4.74151 R10 5.36721 -0.00047 0.00026 -0.00010 0.00016 5.36736 R11 2.02778 0.00046 0.00001 -0.00001 0.00000 2.02778 R12 2.03019 0.00063 0.00001 0.00000 0.00000 2.03019 R13 2.61427 0.00070 0.00001 -0.00001 0.00000 2.61427 R14 4.13898 -0.00259 0.00000 0.00000 0.00000 4.13898 R15 4.89586 -0.00154 -0.00002 0.00007 0.00005 4.89591 R16 4.74331 -0.00136 -0.00013 -0.00022 -0.00035 4.74296 R17 5.25593 -0.00127 0.00006 0.00012 0.00018 5.25611 R18 4.74168 -0.00132 0.00027 -0.00001 0.00027 4.74194 R19 5.37381 -0.00052 0.00054 0.00017 0.00071 5.37452 R20 4.89670 -0.00153 -0.00013 -0.00001 -0.00014 4.89655 R21 2.03333 0.00000 -0.00003 0.00004 0.00000 2.03333 R22 5.25689 -0.00130 0.00003 -0.00002 0.00001 5.25690 R23 5.37651 -0.00053 0.00012 -0.00021 -0.00009 5.37643 R24 5.26373 -0.00106 -0.00019 -0.00007 -0.00026 5.26346 R25 5.36923 -0.00047 -0.00016 -0.00033 -0.00049 5.36874 R26 5.55999 -0.00059 -0.00007 0.00006 -0.00002 5.55997 R27 2.03019 0.00064 0.00000 0.00000 0.00001 2.03019 R28 2.02778 0.00046 0.00000 0.00000 0.00000 2.02778 R29 2.61423 0.00068 0.00003 -0.00002 0.00001 2.61424 R30 2.02739 0.00036 0.00001 0.00000 0.00001 2.02740 R31 2.03004 0.00049 0.00000 0.00000 0.00001 2.03004 R32 2.60691 0.00057 0.00004 -0.00003 0.00001 2.60692 R33 2.03335 0.00000 -0.00002 0.00002 0.00000 2.03334 A1 2.00744 -0.00006 -0.00005 0.00004 -0.00001 2.00742 A2 2.09585 -0.00019 0.00000 0.00001 0.00002 2.09587 A3 1.48165 0.00010 -0.00008 0.00004 -0.00003 1.48162 A4 1.50941 0.00014 -0.00010 -0.00006 -0.00016 1.50925 A5 2.23887 0.00045 -0.00009 -0.00001 -0.00010 2.23877 A6 2.09166 -0.00007 0.00008 -0.00004 0.00004 2.09170 A7 2.07201 0.00052 0.00011 0.00005 0.00016 2.07216 A8 1.40442 0.00022 0.00013 0.00010 0.00023 1.40465 A9 2.15962 0.00035 -0.00010 -0.00005 -0.00015 2.15947 A10 0.72457 0.00031 -0.00003 0.00000 -0.00003 0.72455 A11 0.82087 0.00035 0.00001 -0.00001 0.00000 0.82087 A12 0.81170 0.00033 0.00000 -0.00001 -0.00001 0.81169 A13 2.00581 -0.00009 -0.00005 0.00003 -0.00002 2.00578 A14 2.08851 -0.00012 0.00004 -0.00003 0.00001 2.08853 A15 1.41369 0.00026 0.00005 0.00000 0.00005 1.41374 A16 2.08139 0.00067 0.00015 0.00003 0.00017 2.08157 A17 2.09336 -0.00024 -0.00002 0.00000 -0.00002 2.09334 A18 1.51316 0.00016 0.00000 0.00001 0.00001 1.51317 A19 1.48665 0.00010 -0.00019 -0.00003 -0.00022 1.48643 A20 2.24555 0.00054 -0.00009 -0.00003 -0.00012 2.24543 A21 2.16242 0.00052 0.00001 -0.00002 0.00000 2.16242 A22 0.72499 0.00040 0.00000 0.00002 0.00001 0.72500 A23 0.81386 0.00042 0.00000 -0.00002 -0.00002 0.81384 A24 0.82233 0.00043 0.00003 -0.00001 0.00002 0.82236 A25 2.12835 -0.00020 0.00004 -0.00003 0.00001 2.12836 A26 2.06192 0.00004 -0.00004 0.00002 -0.00002 2.06189 A27 1.70327 -0.00003 0.00005 -0.00003 0.00003 1.70330 A28 1.89202 0.00001 0.00013 0.00002 0.00015 1.89217 A29 2.06048 0.00005 0.00003 0.00002 0.00005 2.06053 A30 1.69858 -0.00015 0.00006 0.00002 0.00009 1.69866 A31 1.88890 -0.00013 0.00006 0.00001 0.00007 1.88897 A32 1.89740 0.00010 0.00006 0.00004 0.00010 1.89751 A33 1.51448 -0.00005 0.00006 0.00003 0.00009 1.51457 A34 1.89895 0.00009 -0.00006 -0.00003 -0.00010 1.89885 A35 1.51587 -0.00003 -0.00008 -0.00005 -0.00013 1.51574 A36 2.12400 0.00017 -0.00001 0.00000 -0.00001 2.12398 A37 0.89773 0.00039 0.00004 -0.00001 0.00003 0.89776 A38 1.00315 0.00039 0.00006 0.00000 0.00006 1.00321 A39 1.00176 0.00038 0.00008 0.00000 0.00008 1.00183 A40 0.93021 0.00031 0.00011 -0.00001 0.00010 0.93031 A41 0.75288 0.00026 0.00003 0.00000 0.00003 0.75291 A42 0.75270 0.00023 0.00003 0.00000 0.00004 0.75274 A43 0.72501 0.00041 -0.00002 0.00001 -0.00001 0.72500 A44 0.82235 0.00042 -0.00001 -0.00001 -0.00002 0.82233 A45 1.48601 0.00011 -0.00009 0.00004 -0.00005 1.48596 A46 2.08251 0.00064 -0.00012 -0.00012 -0.00025 2.08226 A47 0.81371 0.00043 0.00000 0.00000 0.00000 0.81372 A48 1.51276 0.00016 0.00005 0.00005 0.00010 1.51286 A49 1.41468 0.00023 -0.00018 -0.00013 -0.00031 1.41437 A50 2.16185 0.00053 0.00004 0.00007 0.00010 2.16196 A51 2.24491 0.00054 -0.00002 0.00004 0.00002 2.24493 A52 2.00587 -0.00013 -0.00006 0.00003 -0.00003 2.00584 A53 2.09337 -0.00026 -0.00001 0.00000 -0.00001 2.09336 A54 2.08847 -0.00006 0.00010 -0.00002 0.00008 2.08855 A55 0.72454 0.00031 -0.00001 0.00000 -0.00001 0.72454 A56 0.81157 0.00034 0.00003 0.00001 0.00004 0.81162 A57 1.40523 0.00019 0.00004 0.00001 0.00004 1.40527 A58 1.50892 0.00014 0.00000 0.00001 0.00001 1.50892 A59 2.15917 0.00036 0.00004 0.00001 0.00005 2.15922 A60 0.82089 0.00034 0.00003 -0.00001 0.00002 0.82091 A61 2.07286 0.00051 0.00002 -0.00005 -0.00003 2.07284 A62 1.48094 0.00011 0.00006 0.00013 0.00019 1.48113 A63 2.23817 0.00045 0.00007 0.00008 0.00015 2.23833 A64 2.00756 -0.00010 -0.00007 0.00002 -0.00006 2.00751 A65 2.09164 -0.00002 0.00003 -0.00003 0.00000 2.09164 A66 2.09586 -0.00020 0.00000 0.00001 0.00001 2.09586 A67 0.89788 0.00039 0.00000 -0.00002 -0.00002 0.89787 A68 1.00212 0.00037 -0.00001 -0.00005 -0.00006 1.00206 A69 1.69897 -0.00016 0.00004 -0.00003 0.00001 1.69898 A70 1.89769 0.00010 0.00017 0.00011 0.00028 1.89798 A71 1.00349 0.00038 0.00001 -0.00004 -0.00003 1.00346 A72 0.93068 0.00028 0.00001 -0.00006 -0.00005 0.93063 A73 0.75284 0.00022 0.00001 -0.00001 0.00000 0.75285 A74 1.88955 -0.00015 0.00001 -0.00008 -0.00007 1.88948 A75 1.51449 -0.00002 0.00018 0.00011 0.00029 1.51478 A76 1.70356 -0.00003 -0.00005 -0.00006 -0.00010 1.70346 A77 1.89622 0.00011 0.00026 0.00018 0.00044 1.89666 A78 0.75307 0.00025 -0.00002 -0.00003 -0.00004 0.75303 A79 1.89261 -0.00002 -0.00004 -0.00006 -0.00009 1.89251 A80 1.51312 -0.00003 0.00028 0.00020 0.00048 1.51360 A81 2.12251 0.00018 0.00025 0.00017 0.00043 2.12294 A82 2.12839 -0.00022 0.00004 -0.00003 0.00001 2.12839 A83 2.06043 0.00006 -0.00001 0.00003 0.00002 2.06045 A84 2.06176 0.00005 0.00002 0.00003 0.00005 2.06181 D1 3.11392 -0.00005 -0.00004 0.00006 0.00001 3.11393 D2 0.24860 0.00042 -0.00015 0.00002 -0.00013 0.24847 D3 2.27312 0.00054 -0.00006 0.00006 0.00000 2.27312 D4 1.93031 0.00038 -0.00001 0.00007 0.00006 1.93037 D5 -0.48824 -0.00086 0.00002 0.00009 0.00011 -0.48813 D6 2.92962 -0.00039 -0.00008 0.00005 -0.00003 2.92959 D7 -1.32904 -0.00028 0.00000 0.00009 0.00010 -1.32894 D8 -1.67185 -0.00043 0.00005 0.00011 0.00016 -1.67170 D9 1.23673 -0.00038 0.00018 0.00017 0.00035 1.23708 D10 -1.62859 0.00009 0.00008 0.00012 0.00020 -1.62839 D11 0.39593 0.00021 0.00017 0.00017 0.00034 0.39627 D12 0.05312 0.00005 0.00022 0.00018 0.00039 0.05351 D13 -2.55540 0.00013 0.00005 -0.00006 -0.00001 -2.55541 D14 -3.01067 0.00006 0.00007 -0.00006 0.00001 -3.01066 D15 -2.14188 0.00000 -0.00009 -0.00014 -0.00023 -2.14211 D16 1.99483 -0.00002 -0.00016 -0.00021 -0.00037 1.99446 D17 -2.08201 0.00012 0.00008 0.00014 0.00022 -2.08180 D18 -2.53728 0.00005 0.00010 0.00013 0.00024 -2.53705 D19 -1.66849 0.00000 -0.00005 0.00005 0.00000 -1.66850 D20 2.46821 -0.00003 -0.00013 -0.00001 -0.00014 2.46807 D21 -3.09793 0.00003 0.00012 0.00012 0.00025 -3.09768 D22 2.72998 -0.00004 0.00015 0.00012 0.00027 2.73025 D23 -2.68441 -0.00010 -0.00001 0.00004 0.00003 -2.68438 D24 1.45229 -0.00012 -0.00008 -0.00003 -0.00011 1.45218 D25 -2.01706 -0.00012 -0.00002 -0.00016 -0.00017 -2.01723 D26 0.49665 0.00096 0.00016 -0.00001 0.00015 0.49680 D27 -2.92100 0.00049 0.00025 0.00003 0.00028 -2.92071 D28 1.33947 0.00046 0.00027 0.00005 0.00032 1.33979 D29 1.68116 0.00058 0.00030 0.00008 0.00038 1.68154 D30 -3.12341 -0.00012 0.00006 0.00001 0.00007 -3.12334 D31 -0.25787 -0.00059 0.00015 0.00005 0.00021 -0.25767 D32 -2.28059 -0.00062 0.00017 0.00007 0.00024 -2.28035 D33 -1.93890 -0.00049 0.00020 0.00010 0.00030 -1.93860 D34 -1.24066 0.00033 0.00004 0.00002 0.00007 -1.24060 D35 1.62487 -0.00014 0.00014 0.00006 0.00020 1.62507 D36 -0.39784 -0.00017 0.00016 0.00008 0.00024 -0.39761 D37 -0.05615 -0.00005 0.00018 0.00011 0.00029 -0.05586 D38 2.55446 -0.00013 -0.00009 0.00000 -0.00008 2.55438 D39 3.00909 -0.00010 -0.00011 0.00002 -0.00008 3.00901 D40 2.14078 -0.00008 -0.00016 -0.00007 -0.00022 2.14055 D41 -1.99274 0.00001 -0.00006 0.00001 -0.00005 -1.99279 D42 3.09544 0.00004 0.00018 0.00008 0.00026 3.09570 D43 -2.73311 0.00006 0.00016 0.00010 0.00026 -2.73285 D44 2.68176 0.00008 0.00011 0.00001 0.00012 2.68188 D45 -1.45176 0.00017 0.00021 0.00009 0.00029 -1.45147 D46 2.08080 -0.00011 0.00020 0.00004 0.00025 2.08104 D47 2.53543 -0.00008 0.00018 0.00006 0.00025 2.53568 D48 1.66712 -0.00007 0.00013 -0.00003 0.00010 1.66722 D49 -2.46640 0.00002 0.00023 0.00005 0.00028 -2.46613 D50 2.01995 0.00015 -0.00021 -0.00001 -0.00022 2.01972 D51 1.66721 -0.00007 0.00006 -0.00003 0.00003 1.66724 D52 2.68196 0.00009 0.00004 -0.00002 0.00002 2.68198 D53 2.14080 -0.00008 -0.00021 -0.00007 -0.00028 2.14052 D54 -2.46583 0.00000 0.00006 -0.00001 0.00006 -2.46577 D55 -1.45109 0.00016 0.00004 0.00000 0.00005 -1.45104 D56 -1.99225 0.00000 -0.00021 -0.00005 -0.00026 -1.99250 D57 2.08066 -0.00012 0.00019 0.00007 0.00025 2.08092 D58 3.09541 0.00004 0.00016 0.00008 0.00024 3.09565 D59 2.55425 -0.00013 -0.00009 0.00003 -0.00006 2.55419 D60 2.53530 -0.00010 0.00018 0.00009 0.00027 2.53556 D61 -2.73314 0.00006 0.00016 0.00010 0.00026 -2.73289 D62 3.00888 -0.00010 -0.00009 0.00005 -0.00005 3.00884 D63 0.94219 -0.00041 0.00021 0.00007 0.00028 0.94247 D64 -2.68463 -0.00011 0.00001 0.00007 0.00009 -2.68455 D65 -1.66870 0.00000 -0.00004 0.00008 0.00004 -1.66866 D66 -2.14196 0.00000 -0.00010 -0.00012 -0.00023 -2.14219 D67 1.45174 -0.00012 -0.00003 0.00005 0.00002 1.45177 D68 2.46768 -0.00002 -0.00008 0.00006 -0.00002 2.46765 D69 1.99442 -0.00002 -0.00014 -0.00015 -0.00029 1.99412 D70 -3.09792 0.00002 0.00010 0.00013 0.00023 -3.09769 D71 -2.08199 0.00013 0.00005 0.00013 0.00019 -2.08180 D72 -2.55525 0.00013 -0.00001 -0.00007 -0.00008 -2.55533 D73 2.73003 -0.00004 0.00014 0.00012 0.00026 2.73029 D74 -2.53722 0.00006 0.00009 0.00012 0.00022 -2.53700 D75 -3.01048 0.00007 0.00003 -0.00008 -0.00005 -3.01053 D76 -0.94912 0.00032 0.00003 0.00010 0.00013 -0.94899 D77 2.42670 -0.00002 -0.00007 0.00003 -0.00003 2.42666 D78 -2.42488 0.00002 -0.00004 -0.00005 -0.00009 -2.42497 D79 -3.13914 -0.00001 -0.00016 -0.00010 -0.00026 -3.13940 D80 3.14062 0.00003 0.00018 0.00012 0.00030 3.14092 D81 -1.71096 0.00007 0.00020 0.00004 0.00025 -1.71071 D82 -2.42522 0.00004 0.00009 -0.00001 0.00007 -2.42515 D83 1.70952 -0.00005 0.00005 0.00014 0.00018 1.70971 D84 3.14113 0.00000 0.00007 0.00006 0.00013 3.14126 D85 2.42686 -0.00003 -0.00004 0.00000 -0.00004 2.42682 D86 -0.39817 -0.00019 0.00023 0.00012 0.00034 -0.39783 D87 -0.05645 -0.00006 0.00024 0.00014 0.00038 -0.05607 D88 -1.24155 0.00032 0.00023 0.00013 0.00036 -1.24118 D89 1.62328 -0.00015 0.00046 0.00024 0.00070 1.62398 D90 -2.27987 -0.00062 0.00013 -0.00002 0.00012 -2.27975 D91 -1.93814 -0.00050 0.00014 0.00001 0.00015 -1.93799 D92 -3.12324 -0.00012 0.00014 0.00000 0.00013 -3.12311 D93 -0.25842 -0.00058 0.00036 0.00011 0.00047 -0.25795 D94 1.34010 0.00045 0.00008 -0.00003 0.00005 1.34015 D95 1.68182 0.00058 0.00009 0.00000 0.00008 1.68190 D96 0.49672 0.00095 0.00008 -0.00001 0.00006 0.49679 D97 -2.92164 0.00049 0.00031 0.00010 0.00040 -2.92124 D98 0.39628 0.00022 0.00010 0.00013 0.00023 0.39651 D99 0.05342 0.00006 0.00014 0.00015 0.00029 0.05371 D100 1.23768 -0.00037 0.00004 0.00004 0.00008 1.23776 D101 -1.62694 0.00009 -0.00019 -0.00007 -0.00026 -1.62720 D102 -1.32947 -0.00027 0.00001 0.00013 0.00014 -1.32933 D103 -1.67234 -0.00043 0.00004 0.00015 0.00020 -1.67214 D104 -0.48808 -0.00086 -0.00006 0.00005 -0.00001 -0.48809 D105 2.93049 -0.00040 -0.00028 -0.00006 -0.00035 2.93014 D106 2.27239 0.00055 0.00013 0.00015 0.00029 2.27268 D107 1.92953 0.00039 0.00017 0.00017 0.00034 1.92987 D108 3.11379 -0.00005 0.00006 0.00007 0.00013 3.11393 D109 0.24917 0.00041 -0.00016 -0.00004 -0.00020 0.24897 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000891 0.001800 YES RMS Displacement 0.000124 0.001200 YES Predicted change in Energy=-2.748211D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0743 -DE/DX = 0.0005 ! ! R2 R(1,3) 1.0729 -DE/DX = 0.0004 ! ! R3 R(1,8) 1.3795 -DE/DX = 0.0006 ! ! R4 R(1,12) 2.2 -DE/DX = -0.002 ! ! R5 R(1,13) 2.5096 -DE/DX = -0.001 ! ! R6 R(1,14) 2.5955 -DE/DX = -0.0012 ! ! R7 R(1,16) 2.7851 -DE/DX = -0.001 ! ! R8 R(2,12) 2.596 -DE/DX = -0.0012 ! ! R9 R(3,12) 2.509 -DE/DX = -0.001 ! ! R10 R(3,16) 2.8402 -DE/DX = -0.0005 ! ! R11 R(4,5) 1.0731 -DE/DX = 0.0005 ! ! R12 R(4,6) 1.0743 -DE/DX = 0.0006 ! ! R13 R(4,8) 1.3834 -DE/DX = 0.0007 ! ! R14 R(4,9) 2.1903 -DE/DX = -0.0026 ! ! R15 R(4,10) 2.5908 -DE/DX = -0.0015 ! ! R16 R(4,11) 2.5101 -DE/DX = -0.0014 ! ! R17 R(4,16) 2.7813 -DE/DX = -0.0013 ! ! R18 R(5,9) 2.5092 -DE/DX = -0.0013 ! ! R19 R(5,16) 2.8437 -DE/DX = -0.0005 ! ! R20 R(6,9) 2.5912 -DE/DX = -0.0015 ! ! R21 R(7,8) 1.076 -DE/DX = 0.0 ! ! R22 R(8,9) 2.7818 -DE/DX = -0.0013 ! ! R23 R(8,11) 2.8451 -DE/DX = -0.0005 ! ! R24 R(8,12) 2.7854 -DE/DX = -0.0011 ! ! R25 R(8,13) 2.8413 -DE/DX = -0.0005 ! ! R26 R(8,16) 2.9422 -DE/DX = -0.0006 ! ! R27 R(9,10) 1.0743 -DE/DX = 0.0006 ! ! R28 R(9,11) 1.0731 -DE/DX = 0.0005 ! ! R29 R(9,16) 1.3834 -DE/DX = 0.0007 ! ! R30 R(12,13) 1.0728 -DE/DX = 0.0004 ! ! R31 R(12,14) 1.0743 -DE/DX = 0.0005 ! ! R32 R(12,16) 1.3795 -DE/DX = 0.0006 ! ! R33 R(15,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 115.0177 -DE/DX = -0.0001 ! ! A2 A(2,1,8) 120.0835 -DE/DX = -0.0002 ! ! A3 A(2,1,13) 84.8922 -DE/DX = 0.0001 ! ! A4 A(2,1,14) 86.4825 -DE/DX = 0.0001 ! ! A5 A(2,1,16) 128.278 -DE/DX = 0.0005 ! ! A6 A(3,1,8) 119.8434 -DE/DX = -0.0001 ! ! A7 A(3,1,13) 118.7172 -DE/DX = 0.0005 ! ! A8 A(3,1,14) 80.4675 -DE/DX = 0.0002 ! ! A9 A(8,1,14) 123.7371 -DE/DX = 0.0003 ! ! A10 A(13,1,14) 41.515 -DE/DX = 0.0003 ! ! A11 A(13,1,16) 47.0323 -DE/DX = 0.0004 ! ! A12 A(14,1,16) 46.5071 -DE/DX = 0.0003 ! ! A13 A(5,4,6) 114.9242 -DE/DX = -0.0001 ! ! A14 A(5,4,8) 119.6631 -DE/DX = -0.0001 ! ! A15 A(5,4,10) 80.9984 -DE/DX = 0.0003 ! ! A16 A(5,4,11) 119.2551 -DE/DX = 0.0007 ! ! A17 A(6,4,8) 119.9406 -DE/DX = -0.0002 ! ! A18 A(6,4,10) 86.6979 -DE/DX = 0.0002 ! ! A19 A(6,4,11) 85.1788 -DE/DX = 0.0001 ! ! A20 A(6,4,16) 128.6608 -DE/DX = 0.0005 ! ! A21 A(8,4,10) 123.8976 -DE/DX = 0.0005 ! ! A22 A(10,4,11) 41.5387 -DE/DX = 0.0004 ! ! A23 A(10,4,16) 46.631 -DE/DX = 0.0004 ! ! A24 A(11,4,16) 47.1163 -DE/DX = 0.0004 ! ! A25 A(1,8,4) 121.9457 -DE/DX = -0.0002 ! ! A26 A(1,8,7) 118.139 -DE/DX = 0.0 ! ! A27 A(1,8,9) 97.5902 -DE/DX = 0.0 ! ! A28 A(1,8,11) 108.4049 -DE/DX = 0.0 ! ! A29 A(4,8,7) 118.0566 -DE/DX = 0.0 ! ! A30 A(4,8,12) 97.3213 -DE/DX = -0.0001 ! ! A31 A(4,8,13) 108.2262 -DE/DX = -0.0001 ! ! A32 A(7,8,9) 108.7133 -DE/DX = 0.0001 ! ! A33 A(7,8,11) 86.7731 -DE/DX = 0.0 ! ! A34 A(7,8,12) 108.8019 -DE/DX = 0.0001 ! ! A35 A(7,8,13) 86.8528 -DE/DX = 0.0 ! ! A36 A(7,8,16) 121.696 -DE/DX = 0.0002 ! ! A37 A(9,8,12) 51.4361 -DE/DX = 0.0004 ! ! A38 A(9,8,13) 57.4764 -DE/DX = 0.0004 ! ! A39 A(11,8,12) 57.3965 -DE/DX = 0.0004 ! ! A40 A(11,8,13) 53.2971 -DE/DX = 0.0003 ! ! A41 A(11,8,16) 43.1369 -DE/DX = 0.0003 ! ! A42 A(13,8,16) 43.1267 -DE/DX = 0.0002 ! ! A43 A(5,9,6) 41.5401 -DE/DX = 0.0004 ! ! A44 A(5,9,8) 47.1172 -DE/DX = 0.0004 ! ! A45 A(5,9,10) 85.142 -DE/DX = 0.0001 ! ! A46 A(5,9,11) 119.319 -DE/DX = 0.0006 ! ! A47 A(6,9,8) 46.6224 -DE/DX = 0.0004 ! ! A48 A(6,9,10) 86.6746 -DE/DX = 0.0002 ! ! A49 A(6,9,11) 81.0554 -DE/DX = 0.0002 ! ! A50 A(6,9,16) 123.865 -DE/DX = 0.0005 ! ! A51 A(8,9,10) 128.624 -DE/DX = 0.0005 ! ! A52 A(10,9,11) 114.9281 -DE/DX = -0.0001 ! ! A53 A(10,9,16) 119.9411 -DE/DX = -0.0003 ! ! A54 A(11,9,16) 119.6606 -DE/DX = -0.0001 ! ! A55 A(2,12,3) 41.5134 -DE/DX = 0.0003 ! ! A56 A(2,12,8) 46.4996 -DE/DX = 0.0003 ! ! A57 A(2,12,13) 80.5135 -DE/DX = 0.0002 ! ! A58 A(2,12,14) 86.4546 -DE/DX = 0.0001 ! ! A59 A(2,12,16) 123.7112 -DE/DX = 0.0004 ! ! A60 A(3,12,8) 47.0333 -DE/DX = 0.0003 ! ! A61 A(3,12,13) 118.7662 -DE/DX = 0.0005 ! ! A62 A(3,12,14) 84.8517 -DE/DX = 0.0001 ! ! A63 A(8,12,14) 128.238 -DE/DX = 0.0005 ! ! A64 A(13,12,14) 115.0249 -DE/DX = -0.0001 ! ! A65 A(13,12,16) 119.842 -DE/DX = 0.0 ! ! A66 A(14,12,16) 120.0837 -DE/DX = -0.0002 ! ! A67 A(1,16,4) 51.445 -DE/DX = 0.0004 ! ! A68 A(1,16,5) 57.4175 -DE/DX = 0.0004 ! ! A69 A(1,16,9) 97.344 -DE/DX = -0.0002 ! ! A70 A(1,16,15) 108.7298 -DE/DX = 0.0001 ! ! A71 A(3,16,4) 57.4955 -DE/DX = 0.0004 ! ! A72 A(3,16,5) 53.324 -DE/DX = 0.0003 ! ! A73 A(3,16,8) 43.1348 -DE/DX = 0.0002 ! ! A74 A(3,16,9) 108.2633 -DE/DX = -0.0002 ! ! A75 A(3,16,15) 86.7738 -DE/DX = 0.0 ! ! A76 A(4,16,12) 97.6071 -DE/DX = 0.0 ! ! A77 A(4,16,15) 108.6452 -DE/DX = 0.0001 ! ! A78 A(5,16,8) 43.1479 -DE/DX = 0.0003 ! ! A79 A(5,16,12) 108.4384 -DE/DX = 0.0 ! ! A80 A(5,16,15) 86.6955 -DE/DX = 0.0 ! ! A81 A(8,16,15) 121.611 -DE/DX = 0.0002 ! ! A82 A(9,16,12) 121.9475 -DE/DX = -0.0002 ! ! A83 A(9,16,15) 118.054 -DE/DX = 0.0001 ! ! A84 A(12,16,15) 118.1304 -DE/DX = 0.0001 ! ! D1 D(2,1,8,4) 178.4144 -DE/DX = 0.0 ! ! D2 D(2,1,8,7) 14.2436 -DE/DX = 0.0004 ! ! D3 D(2,1,8,9) 130.2403 -DE/DX = 0.0005 ! ! D4 D(2,1,8,11) 110.5985 -DE/DX = 0.0004 ! ! D5 D(3,1,8,4) -27.9742 -DE/DX = -0.0009 ! ! D6 D(3,1,8,7) 167.855 -DE/DX = -0.0004 ! ! D7 D(3,1,8,9) -76.1483 -DE/DX = -0.0003 ! ! D8 D(3,1,8,11) -95.7901 -DE/DX = -0.0004 ! ! D9 D(14,1,8,4) 70.8594 -DE/DX = -0.0004 ! ! D10 D(14,1,8,7) -93.3114 -DE/DX = 0.0001 ! ! D11 D(14,1,8,9) 22.6853 -DE/DX = 0.0002 ! ! D12 D(14,1,8,11) 3.0435 -DE/DX = 0.0001 ! ! D13 D(2,1,16,4) -146.4134 -DE/DX = 0.0001 ! ! D14 D(2,1,16,5) -172.4984 -DE/DX = 0.0001 ! ! D15 D(2,1,16,9) -122.7204 -DE/DX = 0.0 ! ! D16 D(2,1,16,15) 114.2954 -DE/DX = 0.0 ! ! D17 D(13,1,16,4) -119.2906 -DE/DX = 0.0001 ! ! D18 D(13,1,16,5) -145.3757 -DE/DX = 0.0001 ! ! D19 D(13,1,16,9) -95.5977 -DE/DX = 0.0 ! ! D20 D(13,1,16,15) 141.4181 -DE/DX = 0.0 ! ! D21 D(14,1,16,4) -177.4985 -DE/DX = 0.0 ! ! D22 D(14,1,16,5) 156.4165 -DE/DX = 0.0 ! ! D23 D(14,1,16,9) -153.8055 -DE/DX = -0.0001 ! ! D24 D(14,1,16,15) 83.2103 -DE/DX = -0.0001 ! ! D25 D(1,3,12,16) -115.5688 -DE/DX = -0.0001 ! ! D26 D(5,4,8,1) 28.456 -DE/DX = 0.001 ! ! D27 D(5,4,8,7) -167.3607 -DE/DX = 0.0005 ! ! D28 D(5,4,8,12) 76.746 -DE/DX = 0.0005 ! ! D29 D(5,4,8,13) 96.3235 -DE/DX = 0.0006 ! ! D30 D(6,4,8,1) -178.9583 -DE/DX = -0.0001 ! ! D31 D(6,4,8,7) -14.775 -DE/DX = -0.0006 ! ! D32 D(6,4,8,12) -130.6683 -DE/DX = -0.0006 ! ! D33 D(6,4,8,13) -111.0908 -DE/DX = -0.0005 ! ! D34 D(10,4,8,1) -71.0848 -DE/DX = 0.0003 ! ! D35 D(10,4,8,7) 93.0985 -DE/DX = -0.0001 ! ! D36 D(10,4,8,12) -22.7948 -DE/DX = -0.0002 ! ! D37 D(10,4,8,13) -3.2173 -DE/DX = 0.0 ! ! D38 D(6,4,16,1) 146.3597 -DE/DX = -0.0001 ! ! D39 D(6,4,16,3) 172.4084 -DE/DX = -0.0001 ! ! D40 D(6,4,16,12) 122.6576 -DE/DX = -0.0001 ! ! D41 D(6,4,16,15) -114.1757 -DE/DX = 0.0 ! ! D42 D(10,4,16,1) 177.3556 -DE/DX = 0.0 ! ! D43 D(10,4,16,3) -156.5957 -DE/DX = 0.0001 ! ! D44 D(10,4,16,12) 153.6535 -DE/DX = 0.0001 ! ! D45 D(10,4,16,15) -83.1798 -DE/DX = 0.0002 ! ! D46 D(11,4,16,1) 119.2208 -DE/DX = -0.0001 ! ! D47 D(11,4,16,3) 145.2696 -DE/DX = -0.0001 ! ! D48 D(11,4,16,12) 95.5188 -DE/DX = -0.0001 ! ! D49 D(11,4,16,15) -141.3145 -DE/DX = 0.0 ! ! D50 D(4,5,9,16) 115.7345 -DE/DX = 0.0001 ! ! D51 D(1,8,9,5) 95.5243 -DE/DX = -0.0001 ! ! D52 D(1,8,9,6) 153.6649 -DE/DX = 0.0001 ! ! D53 D(1,8,9,10) 122.6586 -DE/DX = -0.0001 ! ! D54 D(7,8,9,5) -141.2817 -DE/DX = 0.0 ! ! D55 D(7,8,9,6) -83.1411 -DE/DX = 0.0002 ! ! D56 D(7,8,9,10) -114.1474 -DE/DX = 0.0 ! ! D57 D(12,8,9,5) 119.2133 -DE/DX = -0.0001 ! ! D58 D(12,8,9,6) 177.3539 -DE/DX = 0.0 ! ! D59 D(12,8,9,10) 146.3476 -DE/DX = -0.0001 ! ! D60 D(13,8,9,5) 145.2618 -DE/DX = -0.0001 ! ! D61 D(13,8,9,6) -156.5976 -DE/DX = 0.0001 ! ! D62 D(13,8,9,10) 172.3962 -DE/DX = -0.0001 ! ! D63 D(9,8,11,4) 53.9838 -DE/DX = -0.0004 ! ! D64 D(4,8,12,2) -153.8182 -DE/DX = -0.0001 ! ! D65 D(4,8,12,3) -95.6095 -DE/DX = 0.0 ! ! D66 D(4,8,12,14) -122.7253 -DE/DX = 0.0 ! ! D67 D(7,8,12,2) 83.1787 -DE/DX = -0.0001 ! ! D68 D(7,8,12,3) 141.3874 -DE/DX = 0.0 ! ! D69 D(7,8,12,14) 114.2716 -DE/DX = 0.0 ! ! D70 D(9,8,12,2) -177.4978 -DE/DX = 0.0 ! ! D71 D(9,8,12,3) -119.2891 -DE/DX = 0.0001 ! ! D72 D(9,8,12,14) -146.4049 -DE/DX = 0.0001 ! ! D73 D(11,8,12,2) 156.4194 -DE/DX = 0.0 ! ! D74 D(11,8,12,3) -145.3719 -DE/DX = 0.0001 ! ! D75 D(11,8,12,14) -172.4878 -DE/DX = 0.0001 ! ! D76 D(12,8,13,1) -54.3804 -DE/DX = 0.0003 ! ! D77 D(7,8,16,3) 139.0397 -DE/DX = 0.0 ! ! D78 D(7,8,16,5) -138.9354 -DE/DX = 0.0 ! ! D79 D(7,8,16,15) -179.8597 -DE/DX = 0.0 ! ! D80 D(11,8,16,3) 179.9445 -DE/DX = 0.0 ! ! D81 D(11,8,16,5) -98.0305 -DE/DX = 0.0001 ! ! D82 D(11,8,16,15) -138.9549 -DE/DX = 0.0 ! ! D83 D(13,8,16,3) 97.9484 -DE/DX = 0.0 ! ! D84 D(13,8,16,5) 179.9733 -DE/DX = 0.0 ! ! D85 D(13,8,16,15) 139.049 -DE/DX = 0.0 ! ! D86 D(6,9,16,1) -22.8134 -DE/DX = -0.0002 ! ! D87 D(6,9,16,3) -3.2342 -DE/DX = -0.0001 ! ! D88 D(6,9,16,12) -71.1354 -DE/DX = 0.0003 ! ! D89 D(6,9,16,15) 93.007 -DE/DX = -0.0001 ! ! D90 D(10,9,16,1) -130.6267 -DE/DX = -0.0006 ! ! D91 D(10,9,16,3) -111.0475 -DE/DX = -0.0005 ! ! D92 D(10,9,16,12) -178.9486 -DE/DX = -0.0001 ! ! D93 D(10,9,16,15) -14.8063 -DE/DX = -0.0006 ! ! D94 D(11,9,16,1) 76.782 -DE/DX = 0.0005 ! ! D95 D(11,9,16,3) 96.3612 -DE/DX = 0.0006 ! ! D96 D(11,9,16,12) 28.4601 -DE/DX = 0.001 ! ! D97 D(11,9,16,15) -167.3976 -DE/DX = 0.0005 ! ! D98 D(2,12,16,4) 22.7053 -DE/DX = 0.0002 ! ! D99 D(2,12,16,5) 3.0606 -DE/DX = 0.0001 ! ! D100 D(2,12,16,9) 70.9137 -DE/DX = -0.0004 ! ! D101 D(2,12,16,15) -93.217 -DE/DX = 0.0001 ! ! D102 D(13,12,16,4) -76.1732 -DE/DX = -0.0003 ! ! D103 D(13,12,16,5) -95.8178 -DE/DX = -0.0004 ! ! D104 D(13,12,16,9) -27.9647 -DE/DX = -0.0009 ! ! D105 D(13,12,16,15) 167.9046 -DE/DX = -0.0004 ! ! D106 D(14,12,16,4) 130.1986 -DE/DX = 0.0005 ! ! D107 D(14,12,16,5) 110.554 -DE/DX = 0.0004 ! ! D108 D(14,12,16,9) 178.4071 -DE/DX = 0.0 ! ! D109 D(14,12,16,15) 14.2764 -DE/DX = 0.0004 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.362084 -0.191371 0.028125 2 1 0 2.282255 0.355137 0.121092 3 1 0 1.437599 -1.243587 0.223459 4 6 0 -1.053611 -0.205127 0.055810 5 1 0 -1.112608 -1.256726 0.261016 6 1 0 -1.975394 0.332677 0.179362 7 1 0 0.148355 1.529497 0.190713 8 6 0 0.154538 0.453552 0.198470 9 6 0 -1.081564 -0.462798 -2.119054 10 1 0 -2.001340 -1.009172 -2.217390 11 1 0 -1.155649 0.588003 -2.323452 12 6 0 1.334021 -0.454424 -2.155909 13 1 0 1.394597 0.598271 -2.353814 14 1 0 2.256342 -0.992615 -2.272914 15 1 0 0.132286 -2.186459 -2.284072 16 6 0 0.128324 -1.110506 -2.293454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074257 0.000000 3 H 1.072854 1.811033 0.000000 4 C 2.415893 3.383217 2.704188 0.000000 5 H 2.704315 3.760688 2.550517 1.073057 0.000000 6 H 3.381754 4.258107 3.759664 1.074328 1.810323 7 H 2.112098 2.436698 3.058302 2.114672 3.059086 8 C 1.379533 2.131397 2.127710 1.383413 2.129464 9 C 3.264271 4.123415 3.527489 2.190253 2.509187 10 H 4.125986 5.067448 4.223623 2.590776 2.644547 11 H 3.532183 4.224832 4.070185 2.510050 3.175587 12 C 2.199997 2.596010 2.508963 3.264144 3.531460 13 H 2.509627 2.640495 3.168063 3.527812 4.069942 14 H 2.595471 2.747430 2.639167 4.122970 4.223787 15 H 3.292269 4.106932 2.980027 3.287412 2.981885 16 C 2.785086 3.552121 2.840204 2.781318 2.843697 6 7 8 9 10 6 H 0.000000 7 H 2.437789 0.000000 8 C 2.133444 1.075991 0.000000 9 C 2.591221 3.288915 2.781827 0.000000 10 H 2.746935 4.106701 3.552992 1.074329 0.000000 11 H 2.645987 2.984604 2.845128 1.073056 1.810362 12 C 4.126166 3.293688 2.785444 2.415881 3.381739 13 H 4.224258 2.982435 2.841275 2.704136 3.759637 14 H 5.067311 4.107811 3.552002 3.383192 4.258076 15 H 4.105711 4.464655 3.623971 2.114632 2.437788 16 C 3.552918 3.625066 2.942219 1.383391 2.133430 11 12 13 14 15 11 H 0.000000 12 C 2.704290 0.000000 13 H 2.550447 1.072848 0.000000 14 H 3.760663 1.074251 1.811095 0.000000 15 H 3.059079 2.111998 3.058269 2.436596 0.000000 16 C 2.129418 1.379517 2.127677 2.131379 1.076000 16 16 C 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 1.070678 1.207303 -0.253179 2 1 0 1.356769 2.128565 0.219534 3 1 0 0.891914 1.275436 -1.308838 4 6 0 1.064804 -1.208582 -0.254137 5 1 0 0.894010 -1.275079 -1.311425 6 1 0 1.355926 -2.129540 0.216252 7 1 0 1.803237 -0.000799 1.316791 8 6 0 1.439459 0.000454 0.304161 9 6 0 -1.065630 -1.208100 0.254252 10 1 0 -1.356710 -2.128893 -0.216487 11 1 0 -0.895845 -1.274686 1.311697 12 6 0 -1.070220 1.207777 0.253322 13 1 0 -0.892178 1.275757 1.309107 14 1 0 -1.355325 2.129182 -0.219693 15 1 0 -1.801432 0.000143 -1.317502 16 6 0 -1.439152 0.001134 -0.304325 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5622811 3.6740689 2.3341706 ********************************************************************** 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 -- -11.17071 -11.16992 -11.16969 -11.16909 -11.15281 Alpha occ. eigenvalues -- -11.15279 -1.08984 -1.03928 -0.94042 -0.87926 Alpha occ. eigenvalues -- -0.75825 -0.74722 -0.65315 -0.63678 -0.60343 Alpha occ. eigenvalues -- -0.57870 -0.52961 -0.51226 -0.50424 -0.49640 Alpha occ. eigenvalues -- -0.47981 -0.30220 -0.30148 Alpha virt. eigenvalues -- 0.15924 0.16838 0.28175 0.28799 0.31302 Alpha virt. eigenvalues -- 0.32011 0.32725 0.32990 0.37703 0.38170 Alpha virt. eigenvalues -- 0.38737 0.38746 0.41756 0.53933 0.53995 Alpha virt. eigenvalues -- 0.58219 0.58605 0.87561 0.88068 0.88601 Alpha virt. eigenvalues -- 0.93220 0.98179 0.99599 1.06274 1.07168 Alpha virt. eigenvalues -- 1.07222 1.08381 1.11715 1.13198 1.18389 Alpha virt. eigenvalues -- 1.24369 1.29997 1.30304 1.31638 1.33861 Alpha virt. eigenvalues -- 1.34729 1.38116 1.40405 1.41118 1.43301 Alpha virt. eigenvalues -- 1.46204 1.50976 1.60795 1.64875 1.65591 Alpha virt. eigenvalues -- 1.75810 1.86559 1.97361 2.23547 2.26278 Alpha virt. eigenvalues -- 2.66528 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.305730 0.389821 0.397355 -0.106151 0.000614 0.003079 2 H 0.389821 0.470703 -0.023613 0.003066 -0.000017 -0.000058 3 H 0.397355 -0.023613 0.469433 0.000562 0.001813 -0.000017 4 C -0.106151 0.003066 0.000562 5.305541 0.396841 0.389510 5 H 0.000614 -0.000017 0.001813 0.396841 0.470281 -0.023657 6 H 0.003079 -0.000058 -0.000017 0.389510 -0.023657 0.471239 7 H -0.041024 -0.002148 0.002200 -0.040872 0.002195 -0.002144 8 C 0.444505 -0.046176 -0.051658 0.438043 -0.051587 -0.045965 9 C -0.016919 0.000123 0.000324 0.100989 -0.012211 -0.006905 10 H 0.000127 0.000000 -0.000005 -0.006924 -0.000247 -0.000045 11 H 0.000328 -0.000005 0.000002 -0.012164 0.000534 -0.000246 12 C 0.091839 -0.006435 -0.011927 -0.016924 0.000328 0.000127 13 H -0.011888 -0.000257 0.000531 0.000325 0.000002 -0.000005 14 H -0.006456 -0.000056 -0.000259 0.000124 -0.000005 0.000000 15 H 0.000124 -0.000007 0.000272 0.000145 0.000270 -0.000008 16 C -0.036441 0.000517 -0.003849 -0.037133 -0.003764 0.000530 7 8 9 10 11 12 1 C -0.041024 0.444505 -0.016919 0.000127 0.000328 0.091839 2 H -0.002148 -0.046176 0.000123 0.000000 -0.000005 -0.006435 3 H 0.002200 -0.051658 0.000324 -0.000005 0.000002 -0.011927 4 C -0.040872 0.438043 0.100989 -0.006924 -0.012164 -0.016924 5 H 0.002195 -0.051587 -0.012211 -0.000247 0.000534 0.000328 6 H -0.002144 -0.045965 -0.006905 -0.000045 -0.000246 0.000127 7 H 0.464364 0.405942 0.000144 -0.000008 0.000268 0.000124 8 C 0.405942 5.273352 -0.037065 0.000529 -0.003741 -0.036394 9 C 0.000144 -0.037065 5.305543 0.389508 0.396824 -0.106168 10 H -0.000008 0.000529 0.389508 0.471238 -0.023651 0.003080 11 H 0.000268 -0.003741 0.396824 -0.023651 0.470235 0.000609 12 C 0.000124 -0.036394 -0.106168 0.003080 0.000609 5.305750 13 H 0.000269 -0.003830 0.000559 -0.000017 0.001814 0.397339 14 H -0.000007 0.000517 0.003066 -0.000058 -0.000017 0.389822 15 H 0.000003 0.000027 -0.040885 -0.002145 0.002196 -0.041048 16 C 0.000026 -0.038858 0.438045 -0.045972 -0.051584 0.444514 13 14 15 16 1 C -0.011888 -0.006456 0.000124 -0.036441 2 H -0.000257 -0.000056 -0.000007 0.000517 3 H 0.000531 -0.000259 0.000272 -0.003849 4 C 0.000325 0.000124 0.000145 -0.037133 5 H 0.000002 -0.000005 0.000270 -0.003764 6 H -0.000005 0.000000 -0.000008 0.000530 7 H 0.000269 -0.000007 0.000003 0.000026 8 C -0.003830 0.000517 0.000027 -0.038858 9 C 0.000559 0.003066 -0.040885 0.438045 10 H -0.000017 -0.000058 -0.002145 -0.045972 11 H 0.001814 -0.000017 0.002196 -0.051584 12 C 0.397339 0.389822 -0.041048 0.444514 13 H 0.469385 -0.023602 0.002201 -0.051655 14 H -0.023602 0.470690 -0.002148 -0.046184 15 H 0.002201 -0.002148 0.464430 0.405942 16 C -0.051655 -0.046184 0.405942 5.273450 Mulliken atomic charges: 1 1 C -0.414640 2 H 0.214545 3 H 0.218837 4 C -0.414976 5 H 0.218610 6 H 0.214565 7 H 0.210668 8 C -0.247640 9 C -0.414974 10 H 0.214590 11 H 0.218599 12 C -0.414635 13 H 0.218830 14 H 0.214576 15 H 0.210630 16 C -0.247584 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018743 4 C 0.018198 8 C -0.036972 9 C 0.018215 12 C 0.018770 16 C -0.036954 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 593.9002 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.0008 Z= -0.0001 Tot= 0.0008 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9948 YY= -35.6206 ZZ= -36.6134 XY= 0.0024 XZ= 1.9051 YZ= -0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2519 YY= 3.1223 ZZ= 2.1296 XY= 0.0024 XZ= 1.9051 YZ= -0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0144 YYY= 0.0835 ZZZ= -0.0003 XYY= 0.0005 XXY= -0.0947 XXZ= 0.0117 XZZ= -0.0045 YZZ= 0.0112 YYZ= -0.0017 XYZ= 0.0205 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -440.8046 YYYY= -307.7732 ZZZZ= -87.0812 XXXY= 0.0175 XXXZ= 13.5241 YYYX= 0.0057 YYYZ= -0.0035 ZZZX= 2.5930 ZZZY= -0.0014 XXYY= -116.2698 XXZZ= -78.5927 YYZZ= -68.7603 XXYZ= -0.0023 YYXZ= 4.1267 ZZXY= 0.0012 N-N= 2.278350223129D+02 E-N=-9.939448959495D+02 KE= 2.311187070695D+02 1|1|UNPC-CHWS-LAP77|FOpt|RHF|3-21G|C6H10|MC1210|04-Feb-2013|0||# opt=m odredundant hf/3-21g geom=connectivity||Title Card Required||0,1|C,1.3 620841293,-0.1913714404,0.0281252251|H,2.2822551676,0.3551367944,0.121 0919131|H,1.4375989079,-1.2435868825,0.2234585855|C,-1.053610864,-0.20 51267002,0.0558100866|H,-1.1126076412,-1.256725875,0.2610162945|H,-1.9 753935579,0.3326774205,0.179361797|H,0.148355465,1.5294965422,0.190712 7934|C,0.1545375904,0.4535515715,0.1984698748|C,-1.0815638366,-0.46279 80861,-2.1190540297|H,-2.0013399241,-1.0091721588,-2.2173902302|H,-1.1 556491322,0.5880031119,-2.3234516391|C,1.334021184,-0.4544243071,-2.15 59087926|H,1.3945967628,0.5982707352,-2.353814316|H,2.2563415827,-0.99 26149352,-2.2729139425|H,0.132285593,-2.186458719,-2.2840722929|C,0.12 83243835,-1.1105064913,-2.293454427||Version=EM64W-G09RevC.01|State=1- A|HF=-231.6154039|RMSD=4.932e-009|RMSF=3.219e-003|Dipole=0.0003249,-0. 0000088,0.0000619|Quadrupole=2.3202901,1.8474893,-4.1677794,-0.0072039 ,-0.0832851,-0.6973958|PG=C01 [X(C6H10)]||@ IF YOU GIVE EVERYONE A PIECE OF YOUR MIND, PRETTY SOON IT WILL BE ALL GONE. Job cpu time: 0 days 0 hours 4 minutes 36.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 04 21:04:43 2013.