Entering Link 1 = C:\G09W\l1.exe PID= 4416. 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 23-Oct-2012 ****************************************** %chk=\\ic.ac.uk\homes\xt810\Desktop\boat&chair\guess_ts_frozen_opt.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; ------------------- guess_ts_frozen_opt ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.34862 -0.70497 2.28836 C -1.24897 -0.33674 1.29748 H -0.50581 -1.5786 2.8898 H 0.53343 -0.12329 2.48093 C -1.10504 0.78012 0.48508 H -2.11487 -0.95748 1.14948 H -1.83005 1.02131 -0.26715 H -0.26078 1.43599 0.58756 C -0.20481 -0.50313 -1.05179 C 0.66245 -0.99496 -0.08534 H 0.05185 0.34714 -1.65249 H -1.1602 -0.96194 -1.22547 C 0.39188 -2.08982 0.72467 H 1.60593 -0.49493 0.04437 H 1.09646 -2.43065 1.45752 H -0.53371 -2.6279 0.63975 The following ModRedundant input section has been read: B 5 9 F B 1 13 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3885 estimate D2E/DX2 ! ! R2 R(1,3) 1.0722 estimate D2E/DX2 ! ! R3 R(1,4) 1.074 estimate D2E/DX2 ! ! R4 R(1,10) 2.5963 estimate D2E/DX2 ! ! R5 R(1,13) 2.2161 Frozen ! ! R6 R(1,15) 2.3993 estimate D2E/DX2 ! ! R7 R(1,16) 2.5396 estimate D2E/DX2 ! ! R8 R(2,5) 1.3885 estimate D2E/DX2 ! ! R9 R(2,6) 1.0756 estimate D2E/DX2 ! ! R10 R(2,9) 2.5762 estimate D2E/DX2 ! ! R11 R(2,10) 2.4493 estimate D2E/DX2 ! ! R12 R(2,12) 2.6008 estimate D2E/DX2 ! ! R13 R(2,13) 2.4686 estimate D2E/DX2 ! ! R14 R(2,16) 2.4887 estimate D2E/DX2 ! ! R15 R(3,13) 2.399 estimate D2E/DX2 ! ! R16 R(4,10) 2.7133 estimate D2E/DX2 ! ! R17 R(4,13) 2.6404 estimate D2E/DX2 ! ! R18 R(5,7) 1.0722 estimate D2E/DX2 ! ! R19 R(5,8) 1.074 estimate D2E/DX2 ! ! R20 R(5,9) 2.1952 Frozen ! ! R21 R(5,10) 2.5691 estimate D2E/DX2 ! ! R22 R(5,11) 2.4688 estimate D2E/DX2 ! ! R23 R(5,12) 2.4421 estimate D2E/DX2 ! ! R24 R(6,13) 2.7832 estimate D2E/DX2 ! ! R25 R(7,9) 2.3624 estimate D2E/DX2 ! ! R26 R(8,9) 2.5398 estimate D2E/DX2 ! ! R27 R(8,10) 2.686 estimate D2E/DX2 ! ! R28 R(9,10) 1.3885 estimate D2E/DX2 ! ! R29 R(9,11) 1.0722 estimate D2E/DX2 ! ! R30 R(9,12) 1.074 estimate D2E/DX2 ! ! R31 R(10,13) 1.3885 estimate D2E/DX2 ! ! R32 R(10,14) 1.0756 estimate D2E/DX2 ! ! R33 R(13,15) 1.0722 estimate D2E/DX2 ! ! R34 R(13,16) 1.074 estimate D2E/DX2 ! ! A1 A(2,1,3) 121.4197 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.1212 estimate D2E/DX2 ! ! A3 A(2,1,15) 109.5218 estimate D2E/DX2 ! ! A4 A(3,1,4) 117.4591 estimate D2E/DX2 ! ! A5 A(3,1,10) 118.6153 estimate D2E/DX2 ! ! A6 A(3,1,15) 72.3328 estimate D2E/DX2 ! ! A7 A(3,1,16) 74.7237 estimate D2E/DX2 ! ! A8 A(4,1,15) 87.5344 estimate D2E/DX2 ! ! A9 A(4,1,16) 125.8973 estimate D2E/DX2 ! ! A10 A(10,1,15) 50.8405 estimate D2E/DX2 ! ! A11 A(10,1,16) 49.4826 estimate D2E/DX2 ! ! A12 A(15,1,16) 43.4908 estimate D2E/DX2 ! ! A13 A(1,2,5) 124.3054 estimate D2E/DX2 ! ! A14 A(1,2,6) 117.8473 estimate D2E/DX2 ! ! A15 A(1,2,9) 111.7655 estimate D2E/DX2 ! ! A16 A(1,2,12) 127.3278 estimate D2E/DX2 ! ! A17 A(5,2,6) 117.8473 estimate D2E/DX2 ! ! A18 A(5,2,13) 111.503 estimate D2E/DX2 ! ! A19 A(5,2,16) 123.7845 estimate D2E/DX2 ! ! A20 A(6,2,9) 99.412 estimate D2E/DX2 ! ! A21 A(6,2,10) 113.2947 estimate D2E/DX2 ! ! A22 A(6,2,12) 75.8345 estimate D2E/DX2 ! ! A23 A(6,2,16) 70.3494 estimate D2E/DX2 ! ! A24 A(9,2,13) 58.206 estimate D2E/DX2 ! ! A25 A(9,2,16) 65.3579 estimate D2E/DX2 ! ! A26 A(10,2,12) 50.2883 estimate D2E/DX2 ! ! A27 A(10,2,16) 51.6173 estimate D2E/DX2 ! ! A28 A(12,2,13) 65.2601 estimate D2E/DX2 ! ! A29 A(12,2,16) 60.8238 estimate D2E/DX2 ! ! A30 A(2,5,7) 121.4197 estimate D2E/DX2 ! ! A31 A(2,5,8) 121.1212 estimate D2E/DX2 ! ! A32 A(2,5,11) 114.4614 estimate D2E/DX2 ! ! A33 A(7,5,8) 117.4591 estimate D2E/DX2 ! ! A34 A(7,5,10) 117.7005 estimate D2E/DX2 ! ! A35 A(7,5,11) 75.4561 estimate D2E/DX2 ! ! A36 A(7,5,12) 69.7442 estimate D2E/DX2 ! ! A37 A(8,5,11) 79.7092 estimate D2E/DX2 ! ! A38 A(8,5,12) 121.3477 estimate D2E/DX2 ! ! A39 A(10,5,11) 50.5205 estimate D2E/DX2 ! ! A40 A(10,5,12) 50.739 estimate D2E/DX2 ! ! A41 A(11,5,12) 43.8641 estimate D2E/DX2 ! ! A42 A(2,9,7) 51.4364 estimate D2E/DX2 ! ! A43 A(2,9,8) 49.6968 estimate D2E/DX2 ! ! A44 A(2,9,11) 123.8264 estimate D2E/DX2 ! ! A45 A(7,9,8) 43.7632 estimate D2E/DX2 ! ! A46 A(7,9,10) 115.2823 estimate D2E/DX2 ! ! A47 A(7,9,11) 80.7375 estimate D2E/DX2 ! ! A48 A(7,9,12) 73.5839 estimate D2E/DX2 ! ! A49 A(8,9,11) 76.1989 estimate D2E/DX2 ! ! A50 A(8,9,12) 114.2637 estimate D2E/DX2 ! ! A51 A(10,9,11) 121.4197 estimate D2E/DX2 ! ! A52 A(10,9,12) 121.1212 estimate D2E/DX2 ! ! A53 A(11,9,12) 117.4591 estimate D2E/DX2 ! ! A54 A(1,10,5) 56.7644 estimate D2E/DX2 ! ! A55 A(1,10,8) 62.3557 estimate D2E/DX2 ! ! A56 A(1,10,9) 110.7044 estimate D2E/DX2 ! ! A57 A(1,10,14) 100.3352 estimate D2E/DX2 ! ! A58 A(2,10,4) 48.8963 estimate D2E/DX2 ! ! A59 A(2,10,8) 49.2395 estimate D2E/DX2 ! ! A60 A(2,10,14) 119.4394 estimate D2E/DX2 ! ! A61 A(4,10,5) 62.3108 estimate D2E/DX2 ! ! A62 A(4,10,8) 57.0413 estimate D2E/DX2 ! ! A63 A(4,10,9) 120.9842 estimate D2E/DX2 ! ! A64 A(4,10,14) 77.1921 estimate D2E/DX2 ! ! A65 A(5,10,13) 106.3326 estimate D2E/DX2 ! ! A66 A(5,10,14) 104.8022 estimate D2E/DX2 ! ! A67 A(8,10,13) 120.033 estimate D2E/DX2 ! ! A68 A(8,10,14) 81.4052 estimate D2E/DX2 ! ! A69 A(9,10,13) 124.3054 estimate D2E/DX2 ! ! A70 A(9,10,14) 117.8473 estimate D2E/DX2 ! ! A71 A(13,10,14) 117.8473 estimate D2E/DX2 ! ! A72 A(1,13,6) 48.4806 estimate D2E/DX2 ! ! A73 A(2,13,3) 52.4473 estimate D2E/DX2 ! ! A74 A(2,13,4) 49.6371 estimate D2E/DX2 ! ! A75 A(2,13,15) 120.2602 estimate D2E/DX2 ! ! A76 A(3,13,4) 42.3561 estimate D2E/DX2 ! ! A77 A(3,13,6) 55.8419 estimate D2E/DX2 ! ! A78 A(3,13,10) 115.5553 estimate D2E/DX2 ! ! A79 A(3,13,15) 72.348 estimate D2E/DX2 ! ! A80 A(3,13,16) 81.6999 estimate D2E/DX2 ! ! A81 A(4,13,6) 69.13 estimate D2E/DX2 ! ! A82 A(4,13,15) 75.3386 estimate D2E/DX2 ! ! A83 A(4,13,16) 118.1606 estimate D2E/DX2 ! ! A84 A(6,13,10) 86.7752 estimate D2E/DX2 ! ! A85 A(6,13,15) 128.0858 estimate D2E/DX2 ! ! A86 A(6,13,16) 55.9232 estimate D2E/DX2 ! ! A87 A(10,13,15) 121.4197 estimate D2E/DX2 ! ! A88 A(10,13,16) 121.1212 estimate D2E/DX2 ! ! A89 A(15,13,16) 117.4591 estimate D2E/DX2 ! ! D1 D(3,1,2,5) -180.0 estimate D2E/DX2 ! ! D2 D(3,1,2,6) 0.0 estimate D2E/DX2 ! ! D3 D(3,1,2,9) -114.21 estimate D2E/DX2 ! ! D4 D(3,1,2,12) -93.1409 estimate D2E/DX2 ! ! D5 D(4,1,2,5) 0.0 estimate D2E/DX2 ! ! D6 D(4,1,2,6) 180.0 estimate D2E/DX2 ! ! D7 D(4,1,2,9) 65.79 estimate D2E/DX2 ! ! D8 D(4,1,2,12) 86.8591 estimate D2E/DX2 ! ! D9 D(15,1,2,5) -99.2498 estimate D2E/DX2 ! ! D10 D(15,1,2,6) 80.7502 estimate D2E/DX2 ! ! D11 D(15,1,2,9) -33.4598 estimate D2E/DX2 ! ! D12 D(15,1,2,12) -12.3908 estimate D2E/DX2 ! ! D13 D(3,1,10,5) 144.8063 estimate D2E/DX2 ! ! D14 D(3,1,10,8) 171.3027 estimate D2E/DX2 ! ! D15 D(3,1,10,9) 120.6098 estimate D2E/DX2 ! ! D16 D(3,1,10,14) -114.1834 estimate D2E/DX2 ! ! D17 D(15,1,10,5) 171.9122 estimate D2E/DX2 ! ! D18 D(15,1,10,8) -161.5914 estimate D2E/DX2 ! ! D19 D(15,1,10,9) 147.7156 estimate D2E/DX2 ! ! D20 D(15,1,10,14) -87.0775 estimate D2E/DX2 ! ! D21 D(16,1,10,5) 114.2405 estimate D2E/DX2 ! ! D22 D(16,1,10,8) 140.7369 estimate D2E/DX2 ! ! D23 D(16,1,10,9) 90.044 estimate D2E/DX2 ! ! D24 D(16,1,10,14) -144.7492 estimate D2E/DX2 ! ! D25 D(1,2,5,7) 180.0 estimate D2E/DX2 ! ! D26 D(1,2,5,8) 0.0 estimate D2E/DX2 ! ! D27 D(1,2,5,11) 92.6018 estimate D2E/DX2 ! ! D28 D(6,2,5,7) 0.0 estimate D2E/DX2 ! ! D29 D(6,2,5,8) -180.0 estimate D2E/DX2 ! ! D30 D(6,2,5,11) -87.3982 estimate D2E/DX2 ! ! D31 D(13,2,5,7) 108.7587 estimate D2E/DX2 ! ! D32 D(13,2,5,8) -71.2412 estimate D2E/DX2 ! ! D33 D(13,2,5,11) 21.3605 estimate D2E/DX2 ! ! D34 D(16,2,5,7) 84.0221 estimate D2E/DX2 ! ! D35 D(16,2,5,8) -95.9778 estimate D2E/DX2 ! ! D36 D(16,2,5,11) -3.3761 estimate D2E/DX2 ! ! D37 D(1,2,9,7) -147.3385 estimate D2E/DX2 ! ! D38 D(1,2,9,8) -89.6769 estimate D2E/DX2 ! ! D39 D(1,2,9,11) -108.7861 estimate D2E/DX2 ! ! D40 D(6,2,9,7) 87.4902 estimate D2E/DX2 ! ! D41 D(6,2,9,8) 145.1518 estimate D2E/DX2 ! ! D42 D(6,2,9,11) 126.0426 estimate D2E/DX2 ! ! D43 D(13,2,9,7) 177.9802 estimate D2E/DX2 ! ! D44 D(13,2,9,8) -124.3582 estimate D2E/DX2 ! ! D45 D(13,2,9,11) -143.4674 estimate D2E/DX2 ! ! D46 D(16,2,9,7) 150.6781 estimate D2E/DX2 ! ! D47 D(16,2,9,8) -151.6603 estimate D2E/DX2 ! ! D48 D(16,2,9,11) -170.7695 estimate D2E/DX2 ! ! D49 D(6,2,10,4) -140.917 estimate D2E/DX2 ! ! D50 D(6,2,10,8) 140.6868 estimate D2E/DX2 ! ! D51 D(6,2,10,14) -174.7957 estimate D2E/DX2 ! ! D52 D(12,2,10,4) 173.829 estimate D2E/DX2 ! ! D53 D(12,2,10,8) 95.4328 estimate D2E/DX2 ! ! D54 D(12,2,10,14) 139.9503 estimate D2E/DX2 ! ! D55 D(16,2,10,4) -104.8296 estimate D2E/DX2 ! ! D56 D(16,2,10,8) 176.7742 estimate D2E/DX2 ! ! D57 D(16,2,10,14) -138.7083 estimate D2E/DX2 ! ! D58 D(5,2,13,3) 147.0313 estimate D2E/DX2 ! ! D59 D(5,2,13,4) 91.773 estimate D2E/DX2 ! ! D60 D(5,2,13,15) 120.0752 estimate D2E/DX2 ! ! D61 D(9,2,13,3) 172.0296 estimate D2E/DX2 ! ! D62 D(9,2,13,4) 116.7713 estimate D2E/DX2 ! ! D63 D(9,2,13,15) 145.0735 estimate D2E/DX2 ! ! D64 D(12,2,13,3) -161.9136 estimate D2E/DX2 ! ! D65 D(12,2,13,4) 142.8281 estimate D2E/DX2 ! ! D66 D(12,2,13,15) 171.1303 estimate D2E/DX2 ! ! D67 D(13,2,16,1) 55.1436 estimate D2E/DX2 ! ! D68 D(1,4,10,13) -50.5227 estimate D2E/DX2 ! ! D69 D(7,5,10,1) -145.1494 estimate D2E/DX2 ! ! D70 D(7,5,10,4) -171.3702 estimate D2E/DX2 ! ! D71 D(7,5,10,13) -112.4266 estimate D2E/DX2 ! ! D72 D(7,5,10,14) 122.0592 estimate D2E/DX2 ! ! D73 D(11,5,10,1) 177.9755 estimate D2E/DX2 ! ! D74 D(11,5,10,4) 151.7548 estimate D2E/DX2 ! ! D75 D(11,5,10,13) -149.3017 estimate D2E/DX2 ! ! D76 D(11,5,10,14) 85.1842 estimate D2E/DX2 ! ! D77 D(12,5,10,1) -124.2422 estimate D2E/DX2 ! ! D78 D(12,5,10,4) -150.4629 estimate D2E/DX2 ! ! D79 D(12,5,10,13) -91.5194 estimate D2E/DX2 ! ! D80 D(12,5,10,14) 142.9665 estimate D2E/DX2 ! ! D81 D(9,5,12,2) 107.6225 estimate D2E/DX2 ! ! D82 D(5,8,9,10) -107.6282 estimate D2E/DX2 ! ! D83 D(7,9,10,1) 20.0344 estimate D2E/DX2 ! ! D84 D(7,9,10,4) -3.1645 estimate D2E/DX2 ! ! D85 D(7,9,10,13) 85.4152 estimate D2E/DX2 ! ! D86 D(7,9,10,14) -94.5848 estimate D2E/DX2 ! ! D87 D(11,9,10,1) 114.6192 estimate D2E/DX2 ! ! D88 D(11,9,10,4) 91.4203 estimate D2E/DX2 ! ! D89 D(11,9,10,13) -180.0 estimate D2E/DX2 ! ! D90 D(11,9,10,14) 0.0 estimate D2E/DX2 ! ! D91 D(12,9,10,1) -65.3808 estimate D2E/DX2 ! ! D92 D(12,9,10,4) -88.5797 estimate D2E/DX2 ! ! D93 D(12,9,10,13) 0.0 estimate D2E/DX2 ! ! D94 D(12,9,10,14) 180.0 estimate D2E/DX2 ! ! D95 D(5,10,13,3) -32.9645 estimate D2E/DX2 ! ! D96 D(5,10,13,6) 16.4719 estimate D2E/DX2 ! ! D97 D(5,10,13,15) -117.1232 estimate D2E/DX2 ! ! D98 D(5,10,13,16) 62.8768 estimate D2E/DX2 ! ! D99 D(8,10,13,3) -12.1673 estimate D2E/DX2 ! ! D100 D(8,10,13,6) 37.269 estimate D2E/DX2 ! ! D101 D(8,10,13,15) -96.326 estimate D2E/DX2 ! ! D102 D(8,10,13,16) 83.674 estimate D2E/DX2 ! ! D103 D(9,10,13,3) -95.8413 estimate D2E/DX2 ! ! D104 D(9,10,13,6) -46.405 estimate D2E/DX2 ! ! D105 D(9,10,13,15) 180.0 estimate D2E/DX2 ! ! D106 D(9,10,13,16) 0.0 estimate D2E/DX2 ! ! D107 D(14,10,13,3) 84.1587 estimate D2E/DX2 ! ! D108 D(14,10,13,6) 133.595 estimate D2E/DX2 ! ! D109 D(14,10,13,15) 0.0 estimate D2E/DX2 ! ! D110 D(14,10,13,16) -180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.348622 -0.704973 2.288356 2 6 0 -1.248968 -0.336736 1.297475 3 1 0 -0.505813 -1.578598 2.889802 4 1 0 0.533426 -0.123295 2.480926 5 6 0 -1.105036 0.780118 0.485078 6 1 0 -2.114870 -0.957479 1.149479 7 1 0 -1.830049 1.021312 -0.267151 8 1 0 -0.260777 1.435986 0.587562 9 6 0 -0.204812 -0.503128 -1.051793 10 6 0 0.662451 -0.994957 -0.085343 11 1 0 0.051851 0.347140 -1.652490 12 1 0 -1.160203 -0.961937 -1.225468 13 6 0 0.391876 -2.089822 0.724673 14 1 0 1.605932 -0.494927 0.044369 15 1 0 1.096457 -2.430646 1.457525 16 1 0 -0.533706 -2.627897 0.639745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388549 0.000000 3 H 1.072226 2.151745 0.000000 4 H 1.073983 2.150126 1.834422 0.000000 5 C 2.455497 1.388549 3.421302 2.735712 0.000000 6 H 2.116704 1.075644 2.450220 3.079300 2.116704 7 H 3.421302 2.151745 4.298778 3.801062 1.072226 8 H 2.735712 2.150126 3.801062 2.578166 1.073983 9 C 3.349332 2.576240 4.096757 3.628963 2.195244 10 C 2.596307 2.449279 3.249149 2.713334 2.569101 11 H 4.098486 3.295772 4.965066 4.187882 2.468817 12 H 3.615474 2.600768 4.212356 4.160415 2.442082 13 C 2.216134 2.468558 2.398954 2.640396 3.245721 14 H 2.983266 3.121819 3.705442 2.687971 3.028087 15 H 2.399267 3.148189 2.311855 2.586160 4.012633 16 H 2.539648 2.488700 2.482854 3.286602 3.459033 6 7 8 9 10 6 H 0.000000 7 H 2.450220 0.000000 8 H 3.079300 1.834422 0.000000 9 C 2.949636 2.362409 2.539839 0.000000 10 C 3.039688 3.211068 2.686007 1.388549 0.000000 11 H 3.774618 2.432123 2.510211 1.072226 2.151745 12 H 2.559644 2.302248 3.137846 1.073983 2.150126 13 C 2.783241 3.949661 3.588325 2.455497 1.388549 14 H 3.908911 3.768553 2.740089 2.116704 1.075644 15 H 3.546510 4.843032 4.189243 3.421302 2.151745 16 H 2.355887 3.977398 4.073372 2.735712 2.150126 11 12 13 14 15 11 H 0.000000 12 H 1.834422 0.000000 13 C 3.421302 2.735712 0.000000 14 H 2.450220 3.079300 2.116704 0.000000 15 H 4.298778 3.801062 1.072226 2.450220 0.000000 16 H 3.801062 2.578166 1.073983 3.079300 1.834422 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.508830 -0.684552 0.278827 2 6 0 0.368320 -1.067934 -0.414226 3 1 0 2.420961 -0.448410 -0.232956 4 1 0 1.509558 -0.613496 1.350457 5 6 0 -0.842363 -1.386566 0.186432 6 1 0 0.426505 -1.121625 -1.486952 7 1 0 -1.695213 -1.677409 -0.394710 8 1 0 -0.959093 -1.350581 1.253446 9 6 0 -1.520176 0.668806 -0.181142 10 6 0 -0.348609 1.124855 0.408366 11 1 0 -2.410296 0.509004 0.394894 12 1 0 -1.567998 0.462603 -1.234058 13 6 0 0.836314 1.352078 -0.278945 14 1 0 -0.359683 1.314593 1.467085 15 1 0 1.715151 1.705191 0.223672 16 1 0 0.906214 1.180009 -1.336748 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4428485 4.2000957 2.5594568 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 232.8321506161 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) = -231.553700175 A.U. after 14 cycles Convg = 0.2521D-08 -V/T = 2.0014 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17541 -11.17138 -11.17090 -11.16446 -11.15550 Alpha occ. eigenvalues -- -11.15097 -1.10450 -1.02366 -0.95449 -0.87110 Alpha occ. eigenvalues -- -0.76129 -0.76068 -0.65131 -0.63731 -0.61499 Alpha occ. eigenvalues -- -0.58342 -0.54470 -0.51539 -0.50611 -0.49610 Alpha occ. eigenvalues -- -0.49350 -0.28265 -0.27424 Alpha virt. eigenvalues -- 0.13266 0.19874 0.26397 0.26949 0.27769 Alpha virt. eigenvalues -- 0.29707 0.32461 0.33796 0.37095 0.37434 Alpha virt. eigenvalues -- 0.38157 0.38745 0.43367 0.52707 0.55483 Alpha virt. eigenvalues -- 0.57296 0.61701 0.88551 0.89010 0.91341 Alpha virt. eigenvalues -- 0.95200 0.95765 1.00914 1.04437 1.05887 Alpha virt. eigenvalues -- 1.06540 1.08884 1.11310 1.15197 1.18208 Alpha virt. eigenvalues -- 1.22322 1.29482 1.30087 1.32877 1.35075 Alpha virt. eigenvalues -- 1.35368 1.38051 1.41363 1.42276 1.42899 Alpha virt. eigenvalues -- 1.48252 1.55353 1.59205 1.65218 1.73932 Alpha virt. eigenvalues -- 1.82422 1.83312 2.12042 2.22796 2.27049 Alpha virt. eigenvalues -- 2.69927 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342792 0.471698 0.392178 0.396182 -0.092844 -0.039494 2 C 0.471698 5.410675 -0.046734 -0.050297 0.468946 0.405015 3 H 0.392178 -0.046734 0.452627 -0.020304 0.002400 -0.001244 4 H 0.396182 -0.050297 -0.020304 0.456017 0.001605 0.001845 5 C -0.092844 0.468946 0.002400 0.001605 5.366620 -0.038173 6 H -0.039494 0.405015 -0.001244 0.001845 -0.038173 0.452208 7 H 0.002428 -0.047176 -0.000045 0.000009 0.394713 -0.001337 8 H 0.001643 -0.051734 0.000010 0.001435 0.399361 0.001865 9 C -0.013826 -0.064302 0.000059 0.000325 0.040938 0.000655 10 C -0.065849 -0.150866 0.000663 -0.000688 -0.070071 0.001095 11 H 0.000033 0.000903 0.000000 0.000001 -0.005706 0.000011 12 H 0.000395 -0.003302 -0.000003 0.000006 -0.014332 0.000718 13 C 0.037264 -0.084638 -0.008014 -0.006756 -0.019985 -0.000415 14 H 0.000569 0.001027 0.000012 0.000541 0.000928 0.000010 15 H -0.006637 0.000314 -0.001457 -0.000145 0.000095 0.000049 16 H -0.011727 -0.004259 -0.000141 0.000481 0.000622 0.000797 7 8 9 10 11 12 1 C 0.002428 0.001643 -0.013826 -0.065849 0.000033 0.000395 2 C -0.047176 -0.051734 -0.064302 -0.150866 0.000903 -0.003302 3 H -0.000045 0.000010 0.000059 0.000663 0.000000 -0.000003 4 H 0.000009 0.001435 0.000325 -0.000688 0.000001 0.000006 5 C 0.394713 0.399361 0.040938 -0.070071 -0.005706 -0.014332 6 H -0.001337 0.001865 0.000655 0.001095 0.000011 0.000718 7 H 0.456597 -0.020369 -0.009439 0.000561 -0.001080 -0.000890 8 H -0.020369 0.462103 -0.009559 -0.001611 -0.000363 0.000724 9 C -0.009439 -0.009559 5.357527 0.465434 0.392396 0.399487 10 C 0.000561 -0.001611 0.465434 5.381669 -0.045585 -0.051537 11 H -0.001080 -0.000363 0.392396 -0.045585 0.451156 -0.020679 12 H -0.000890 0.000724 0.399487 -0.051537 -0.020679 0.464951 13 C 0.000150 0.000491 -0.095594 0.474957 0.002412 0.002051 14 H 0.000002 0.000415 -0.038227 0.405765 -0.001398 0.001841 15 H 0.000000 0.000000 0.002391 -0.045106 -0.000044 0.000009 16 H -0.000008 0.000004 0.001844 -0.051165 0.000011 0.001359 13 14 15 16 1 C 0.037264 0.000569 -0.006637 -0.011727 2 C -0.084638 0.001027 0.000314 -0.004259 3 H -0.008014 0.000012 -0.001457 -0.000141 4 H -0.006756 0.000541 -0.000145 0.000481 5 C -0.019985 0.000928 0.000095 0.000622 6 H -0.000415 0.000010 0.000049 0.000797 7 H 0.000150 0.000002 0.000000 -0.000008 8 H 0.000491 0.000415 0.000000 0.000004 9 C -0.095594 -0.038227 0.002391 0.001844 10 C 0.474957 0.405765 -0.045106 -0.051165 11 H 0.002412 -0.001398 -0.000044 0.000011 12 H 0.002051 0.001841 0.000009 0.001359 13 C 5.379861 -0.038328 0.392268 0.398656 14 H -0.038328 0.451669 -0.001361 0.001848 15 H 0.392268 -0.001361 0.450246 -0.020373 16 H 0.398656 0.001848 -0.020373 0.463877 Mulliken atomic charges: 1 1 C -0.414806 2 C -0.255271 3 H 0.229994 4 H 0.219746 5 C -0.435117 6 H 0.216394 7 H 0.225883 8 H 0.215585 9 C -0.430109 10 C -0.247665 11 H 0.227930 12 H 0.219202 13 C -0.434380 14 H 0.214688 15 H 0.229749 16 H 0.218176 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034934 2 C -0.038876 5 C 0.006351 9 C 0.017023 10 C -0.032977 13 C 0.013545 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 559.7522 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1750 Y= 0.0316 Z= 0.0300 Tot= 0.1803 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.8237 YY= -46.9583 ZZ= -35.7944 XY= 3.2496 XZ= -0.0881 YZ= 0.5831 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.7018 YY= -7.4328 ZZ= 3.7311 XY= 3.2496 XZ= -0.0881 YZ= 0.5831 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.5686 YYY= 0.5837 ZZZ= 0.1828 XYY= 0.3475 XXY= 0.2259 XXZ= 0.3331 XZZ= 0.0345 YZZ= -0.3214 YYZ= 1.0328 XYZ= -0.4818 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -319.0742 YYYY= -377.6513 ZZZZ= -92.0654 XXXY= 13.4721 XXXZ= -2.8601 YYYX= 13.7988 YYYZ= 3.4872 ZZZX= -0.0867 ZZZY= 1.0017 XXYY= -116.6252 XXZZ= -70.4280 YYZZ= -70.8590 XXYZ= 2.7730 YYXZ= 1.0596 ZZXY= 1.5380 N-N= 2.328321506161D+02 E-N=-1.003882943601D+03 KE= 2.312393884657D+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 -0.014741792 -0.014567490 -0.039818214 2 6 -0.044359287 0.059906455 0.066896790 3 1 -0.006321904 0.007327684 0.007682647 4 1 -0.003629149 0.001599725 0.003281837 5 6 0.006165667 -0.037307651 -0.008662999 6 1 0.000676500 0.000195156 -0.000087087 7 1 -0.006435510 0.007358083 0.009762982 8 1 -0.006069777 0.004066009 0.005356042 9 6 0.005964458 0.013558492 0.041140256 10 6 0.038144159 -0.056829754 -0.061125311 11 1 0.004080632 -0.006250443 -0.006158826 12 1 0.007373095 -0.006515027 -0.009439170 13 6 0.007869665 0.040000608 0.004919936 14 1 -0.000606839 0.000159396 0.000451098 15 1 0.005305941 -0.007088664 -0.009176300 16 1 0.006584142 -0.005612579 -0.005023680 ------------------------------------------------------------------- Cartesian Forces: Max 0.066896790 RMS 0.023525759 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017405739 RMS 0.004008801 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 --- 0.02073 0.02163 0.02699 0.03216 0.03618 Eigenvalues --- 0.03917 0.03993 0.04157 0.04431 0.04641 Eigenvalues --- 0.04666 0.04884 0.04955 0.05139 0.05507 Eigenvalues --- 0.05711 0.06068 0.06175 0.06533 0.06892 Eigenvalues --- 0.07603 0.08124 0.08997 0.09518 0.10145 Eigenvalues --- 0.10277 0.24001 0.24652 0.25118 0.25909 Eigenvalues --- 0.26918 0.28354 0.29217 0.29569 0.31234 Eigenvalues --- 0.31353 0.32210 0.32761 0.33130 0.36526 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.84750257D-02 EMin= 2.07346641D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.692 Iteration 1 RMS(Cart)= 0.01220179 RMS(Int)= 0.00031846 Iteration 2 RMS(Cart)= 0.00017893 RMS(Int)= 0.00025146 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00025146 Iteration 1 RMS(Cart)= 0.00001175 RMS(Int)= 0.00005053 Iteration 2 RMS(Cart)= 0.00000949 RMS(Int)= 0.00005432 Iteration 3 RMS(Cart)= 0.00000766 RMS(Int)= 0.00006204 Iteration 4 RMS(Cart)= 0.00000619 RMS(Int)= 0.00007038 Iteration 5 RMS(Cart)= 0.00000500 RMS(Int)= 0.00007805 Iteration 6 RMS(Cart)= 0.00000404 RMS(Int)= 0.00008469 Iteration 7 RMS(Cart)= 0.00000326 RMS(Int)= 0.00009028 Iteration 8 RMS(Cart)= 0.00000264 RMS(Int)= 0.00009492 Iteration 9 RMS(Cart)= 0.00000213 RMS(Int)= 0.00009873 Iteration 10 RMS(Cart)= 0.00000172 RMS(Int)= 0.00010185 Iteration 11 RMS(Cart)= 0.00000139 RMS(Int)= 0.00010440 Iteration 12 RMS(Cart)= 0.00000112 RMS(Int)= 0.00010647 Iteration 13 RMS(Cart)= 0.00000091 RMS(Int)= 0.00010815 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62398 -0.01597 0.00000 -0.02608 -0.02563 2.59835 R2 2.02621 -0.00241 0.00000 -0.00305 -0.00306 2.02316 R3 2.02953 0.00169 0.00000 0.00456 0.00467 2.03421 R4 4.90631 0.00162 0.00000 0.05231 0.05202 4.95833 R5 4.18789 0.00075 0.00000 0.00000 0.00004 4.18793 R6 4.53396 0.00602 0.00000 0.04135 0.04104 4.57499 R7 4.79924 -0.00375 0.00000 -0.01883 -0.01919 4.78005 R8 2.62398 -0.01496 0.00000 -0.02468 -0.02445 2.59952 R9 2.03267 -0.00223 0.00000 -0.00364 -0.00368 2.02899 R10 4.86839 0.00147 0.00000 0.04980 0.04949 4.91788 R11 4.62847 0.01741 0.00000 0.13930 0.13856 4.76702 R12 4.91474 0.00297 0.00000 0.05988 0.05957 4.97431 R13 4.66490 0.00455 0.00000 0.07382 0.07358 4.73848 R14 4.70296 0.00412 0.00000 0.06567 0.06553 4.76850 R15 4.53337 0.00500 0.00000 0.03591 0.03554 4.56890 R16 5.12746 0.00138 0.00000 0.04118 0.04082 5.16827 R17 4.98962 -0.00377 0.00000 -0.02468 -0.02501 4.96461 R18 2.02621 -0.00354 0.00000 -0.00483 -0.00484 2.02138 R19 2.02953 0.00014 0.00000 0.00160 0.00152 2.03105 R20 4.14841 0.00125 0.00000 0.00000 0.00003 4.14844 R21 4.85490 0.00336 0.00000 0.06473 0.06431 4.91921 R22 4.66539 0.00394 0.00000 0.02753 0.02737 4.69276 R23 4.61487 -0.00105 0.00000 0.00142 0.00107 4.61594 R24 5.25956 0.00537 0.00000 0.07295 0.07267 5.33223 R25 4.46431 0.00570 0.00000 0.04178 0.04167 4.50598 R26 4.79960 -0.00216 0.00000 -0.00962 -0.00989 4.78971 R27 5.07582 0.00327 0.00000 0.06365 0.06321 5.13902 R28 2.62398 -0.01487 0.00000 -0.02352 -0.02304 2.60093 R29 2.02621 -0.00290 0.00000 -0.00330 -0.00330 2.02292 R30 2.02953 -0.00022 0.00000 0.00246 0.00242 2.03195 R31 2.62398 -0.01527 0.00000 -0.02503 -0.02477 2.59921 R32 2.03267 -0.00040 0.00000 -0.00071 -0.00071 2.03196 R33 2.02621 -0.00337 0.00000 -0.00478 -0.00478 2.02143 R34 2.02953 0.00097 0.00000 0.00400 0.00383 2.03337 A1 2.11917 -0.00038 0.00000 0.00743 0.00682 2.12599 A2 2.11396 0.00369 0.00000 0.00574 0.00551 2.11948 A3 1.91152 0.00339 0.00000 0.03160 0.03184 1.94336 A4 2.05005 -0.00331 0.00000 -0.01317 -0.01328 2.03676 A5 2.07023 -0.00106 0.00000 0.00733 0.00722 2.07745 A6 1.26245 0.00316 0.00000 0.01931 0.01910 1.28155 A7 1.30417 0.00143 0.00000 0.01429 0.01427 1.31845 A8 1.52776 -0.00329 0.00000 -0.01498 -0.01504 1.51273 A9 2.19732 -0.00264 0.00000 -0.01341 -0.01367 2.18365 A10 0.88733 -0.00484 0.00000 -0.01451 -0.01438 0.87295 A11 0.86363 -0.00182 0.00000 -0.00614 -0.00624 0.85740 A12 0.75906 -0.00121 0.00000 -0.00416 -0.00427 0.75479 A13 2.16954 -0.00199 0.00000 0.00285 0.00160 2.17114 A14 2.05682 0.00105 0.00000 -0.00227 -0.00278 2.05405 A15 1.95068 -0.00707 0.00000 -0.03790 -0.03800 1.91268 A16 2.22229 -0.00672 0.00000 -0.04331 -0.04325 2.17904 A17 2.05682 0.00094 0.00000 -0.00058 -0.00086 2.05597 A18 1.94609 -0.00726 0.00000 -0.03702 -0.03694 1.90916 A19 2.16045 -0.00633 0.00000 -0.03772 -0.03771 2.12274 A20 1.73507 0.00059 0.00000 0.00069 0.00066 1.73573 A21 1.97737 -0.00165 0.00000 -0.01318 -0.01285 1.96452 A22 1.32356 0.00096 0.00000 0.00520 0.00513 1.32869 A23 1.22783 0.00146 0.00000 0.00944 0.00931 1.23714 A24 1.01589 -0.00789 0.00000 -0.02469 -0.02443 0.99145 A25 1.14071 -0.00644 0.00000 -0.02189 -0.02172 1.11899 A26 0.87770 -0.00387 0.00000 -0.02007 -0.01970 0.85799 A27 0.90089 -0.00428 0.00000 -0.02372 -0.02325 0.87764 A28 1.13900 -0.00655 0.00000 -0.02235 -0.02204 1.11696 A29 1.06158 -0.00553 0.00000 -0.01696 -0.01681 1.04477 A30 2.11917 -0.00074 0.00000 0.00205 0.00131 2.12049 A31 2.11396 0.00319 0.00000 0.00624 0.00601 2.11997 A32 1.99773 0.00265 0.00000 0.02453 0.02464 2.02237 A33 2.05005 -0.00245 0.00000 -0.00830 -0.00856 2.04149 A34 2.05426 -0.00072 0.00000 0.00966 0.00975 2.06401 A35 1.31696 0.00329 0.00000 0.02148 0.02147 1.33843 A36 1.21727 0.00189 0.00000 0.01808 0.01818 1.23545 A37 1.39119 -0.00189 0.00000 -0.00459 -0.00467 1.38651 A38 2.11792 -0.00236 0.00000 -0.00705 -0.00724 2.11067 A39 0.88175 -0.00482 0.00000 -0.01496 -0.01484 0.86691 A40 0.88556 -0.00236 0.00000 -0.00888 -0.00888 0.87668 A41 0.76557 -0.00154 0.00000 -0.00562 -0.00568 0.75990 A42 0.89773 -0.00480 0.00000 -0.01539 -0.01532 0.88242 A43 0.86737 -0.00219 0.00000 -0.00722 -0.00725 0.86012 A44 2.16118 -0.00135 0.00000 0.00442 0.00438 2.16556 A45 0.76381 -0.00144 0.00000 -0.00448 -0.00458 0.75923 A46 2.01206 0.00317 0.00000 0.02944 0.02952 2.04157 A47 1.40914 0.00266 0.00000 0.01549 0.01540 1.42453 A48 1.28428 -0.00127 0.00000 -0.00027 -0.00035 1.28394 A49 1.32992 0.00121 0.00000 0.01292 0.01291 1.34283 A50 1.99428 -0.00125 0.00000 0.00034 0.00008 1.99435 A51 2.11917 -0.00158 0.00000 0.00043 -0.00026 2.11891 A52 2.11396 0.00424 0.00000 0.01126 0.01080 2.12476 A53 2.05005 -0.00267 0.00000 -0.01170 -0.01204 2.03801 A54 0.99073 -0.00748 0.00000 -0.02257 -0.02238 0.96834 A55 1.08831 -0.00603 0.00000 -0.01956 -0.01933 1.06898 A56 1.93216 -0.00752 0.00000 -0.03960 -0.03966 1.89250 A57 1.75118 0.00219 0.00000 0.00830 0.00824 1.75942 A58 0.85340 -0.00340 0.00000 -0.01763 -0.01732 0.83608 A59 0.85939 -0.00391 0.00000 -0.02083 -0.02040 0.83899 A60 2.08461 -0.00078 0.00000 -0.00792 -0.00771 2.07690 A61 1.08753 -0.00570 0.00000 -0.01809 -0.01794 1.06959 A62 0.99556 -0.00490 0.00000 -0.01358 -0.01345 0.98211 A63 2.11157 -0.00616 0.00000 -0.03863 -0.03866 2.07291 A64 1.34726 0.00189 0.00000 0.01067 0.01056 1.35781 A65 1.85585 -0.00653 0.00000 -0.03071 -0.03073 1.82512 A66 1.82914 0.00154 0.00000 0.00461 0.00451 1.83365 A67 2.09497 -0.00591 0.00000 -0.03487 -0.03479 2.06018 A68 1.42079 0.00184 0.00000 0.00974 0.00955 1.43034 A69 2.16954 -0.00273 0.00000 -0.00040 -0.00164 2.16790 A70 2.05682 0.00146 0.00000 0.00136 0.00119 2.05801 A71 2.05682 0.00128 0.00000 -0.00096 -0.00112 2.05570 A72 0.84615 -0.00444 0.00000 -0.01801 -0.01804 0.82810 A73 0.91538 -0.00512 0.00000 -0.01633 -0.01615 0.89922 A74 0.86633 -0.00198 0.00000 -0.00628 -0.00635 0.85998 A75 2.09894 -0.00082 0.00000 0.00873 0.00866 2.10760 A76 0.73925 -0.00081 0.00000 -0.00220 -0.00226 0.73699 A77 0.97462 -0.00514 0.00000 -0.01772 -0.01759 0.95703 A78 2.01682 0.00291 0.00000 0.02509 0.02523 2.04205 A79 1.26271 0.00369 0.00000 0.02188 0.02172 1.28444 A80 1.42593 -0.00296 0.00000 -0.01168 -0.01167 1.41426 A81 1.20655 -0.00254 0.00000 -0.01137 -0.01139 1.19515 A82 1.31491 0.00194 0.00000 0.01724 0.01721 1.33212 A83 2.06229 -0.00189 0.00000 -0.00754 -0.00770 2.05459 A84 1.51451 0.00579 0.00000 0.02279 0.02287 1.53738 A85 2.23552 -0.00154 0.00000 0.00379 0.00374 2.23926 A86 0.97604 0.00084 0.00000 0.00568 0.00560 0.98165 A87 2.11917 -0.00087 0.00000 0.00537 0.00481 2.12398 A88 2.11396 0.00373 0.00000 0.00696 0.00663 2.12060 A89 2.05005 -0.00286 0.00000 -0.01233 -0.01243 2.03762 D1 -3.14159 0.00224 0.00000 0.01679 0.01689 -3.12471 D2 0.00000 -0.00579 0.00000 -0.05302 -0.05324 -0.05324 D3 -1.99334 -0.00191 0.00000 -0.02364 -0.02432 -2.01766 D4 -1.62562 -0.00411 0.00000 -0.03369 -0.03390 -1.65951 D5 0.00000 0.00766 0.00000 0.06462 0.06530 0.06530 D6 3.14159 -0.00037 0.00000 -0.00519 -0.00483 3.13676 D7 1.14825 0.00351 0.00000 0.02418 0.02409 1.17234 D8 1.51598 0.00131 0.00000 0.01414 0.01451 1.53049 D9 -1.73224 0.00783 0.00000 0.05964 0.06010 -1.67214 D10 1.40936 -0.00019 0.00000 -0.01018 -0.01003 1.39933 D11 -0.58398 0.00369 0.00000 0.01920 0.01889 -0.56510 D12 -0.21626 0.00149 0.00000 0.00916 0.00931 -0.20695 D13 2.52735 0.00167 0.00000 0.00793 0.00821 2.53556 D14 2.98980 0.00284 0.00000 0.00689 0.00728 2.99708 D15 2.10504 0.00237 0.00000 0.01978 0.01978 2.12482 D16 -1.99288 0.00169 0.00000 0.00689 0.00697 -1.98590 D17 3.00043 0.00092 0.00000 0.00589 0.00607 3.00650 D18 -2.82030 0.00209 0.00000 0.00486 0.00513 -2.81517 D19 2.57812 0.00161 0.00000 0.01774 0.01763 2.59576 D20 -1.51979 0.00093 0.00000 0.00485 0.00482 -1.51497 D21 1.99387 -0.00058 0.00000 0.00186 0.00215 1.99602 D22 2.45632 0.00059 0.00000 0.00083 0.00122 2.45754 D23 1.57156 0.00012 0.00000 0.01371 0.01371 1.58528 D24 -2.52635 -0.00056 0.00000 0.00082 0.00091 -2.52544 D25 3.14159 -0.00219 0.00000 -0.01723 -0.01745 3.12414 D26 0.00000 -0.00836 0.00000 -0.07194 -0.07251 -0.07251 D27 1.61621 -0.00755 0.00000 -0.05940 -0.05985 1.55635 D28 0.00000 0.00584 0.00000 0.05258 0.05274 0.05274 D29 -3.14159 -0.00033 0.00000 -0.00213 -0.00232 3.13928 D30 -1.52539 0.00048 0.00000 0.01042 0.01035 -1.51504 D31 1.89820 0.00295 0.00000 0.03127 0.03172 1.92992 D32 -1.24339 -0.00322 0.00000 -0.02344 -0.02334 -1.26674 D33 0.37281 -0.00241 0.00000 -0.01089 -0.01068 0.36213 D34 1.46646 0.00537 0.00000 0.04700 0.04670 1.51317 D35 -1.67513 -0.00079 0.00000 -0.00771 -0.00836 -1.68349 D36 -0.05892 0.00001 0.00000 0.00483 0.00430 -0.05462 D37 -2.57154 -0.00217 0.00000 -0.02200 -0.02184 -2.59339 D38 -1.56516 -0.00086 0.00000 -0.01754 -0.01748 -1.58264 D39 -1.89868 -0.00280 0.00000 -0.02556 -0.02552 -1.92419 D40 1.52699 -0.00034 0.00000 -0.00139 -0.00143 1.52556 D41 2.53338 0.00097 0.00000 0.00307 0.00293 2.53630 D42 2.19986 -0.00097 0.00000 -0.00495 -0.00510 2.19475 D43 3.10634 -0.00051 0.00000 -0.00147 -0.00153 3.10482 D44 -2.17046 0.00081 0.00000 0.00300 0.00283 -2.16763 D45 -2.50398 -0.00113 0.00000 -0.00503 -0.00520 -2.50918 D46 2.62983 -0.00167 0.00000 0.00016 -0.00002 2.62980 D47 -2.64697 -0.00035 0.00000 0.00463 0.00434 -2.64264 D48 -2.98049 -0.00229 0.00000 -0.00339 -0.00370 -2.98419 D49 -2.45947 -0.00108 0.00000 0.00511 0.00512 -2.45434 D50 2.45545 0.00110 0.00000 -0.00172 -0.00175 2.45369 D51 -3.05076 -0.00013 0.00000 -0.00164 -0.00164 -3.05240 D52 3.03389 -0.00004 0.00000 0.00271 0.00271 3.03660 D53 1.66562 0.00214 0.00000 -0.00412 -0.00417 1.66144 D54 2.44259 0.00092 0.00000 -0.00405 -0.00405 2.43854 D55 -1.82962 -0.00244 0.00000 0.00848 0.00856 -1.82106 D56 3.08529 -0.00026 0.00000 0.00164 0.00168 3.08697 D57 -2.42092 -0.00149 0.00000 0.00172 0.00180 -2.41912 D58 2.56618 0.00187 0.00000 0.01590 0.01594 2.58212 D59 1.60174 -0.00029 0.00000 0.00853 0.00865 1.61039 D60 2.09571 0.00253 0.00000 0.01924 0.01927 2.11498 D61 3.00248 0.00108 0.00000 0.00532 0.00554 3.00802 D62 2.03804 -0.00108 0.00000 -0.00206 -0.00175 2.03629 D63 2.53201 0.00174 0.00000 0.00865 0.00886 2.54087 D64 -2.82593 0.00213 0.00000 0.00527 0.00557 -2.82035 D65 2.49282 -0.00003 0.00000 -0.00211 -0.00171 2.49111 D66 2.98679 0.00279 0.00000 0.00860 0.00890 2.99569 D67 0.96244 0.00090 0.00000 -0.00090 -0.00064 0.96180 D68 -0.88179 -0.00181 0.00000 -0.00594 -0.00615 -0.88794 D69 -2.53334 -0.00086 0.00000 -0.00038 -0.00046 -2.53380 D70 -2.99097 -0.00245 0.00000 -0.00152 -0.00171 -2.99268 D71 -1.96221 -0.00194 0.00000 -0.01726 -0.01729 -1.97951 D72 2.13034 -0.00080 0.00000 -0.00228 -0.00237 2.12796 D73 3.10626 -0.00062 0.00000 -0.00156 -0.00155 3.10471 D74 2.64862 -0.00220 0.00000 -0.00269 -0.00280 2.64582 D75 -2.60581 -0.00170 0.00000 -0.01843 -0.01839 -2.62419 D76 1.48674 -0.00055 0.00000 -0.00345 -0.00346 1.48328 D77 -2.16844 0.00051 0.00000 0.00150 0.00145 -2.16698 D78 -2.62607 -0.00107 0.00000 0.00037 0.00020 -2.62587 D79 -1.59731 -0.00057 0.00000 -0.01537 -0.01538 -1.61270 D80 2.49524 0.00058 0.00000 -0.00039 -0.00046 2.49478 D81 1.87837 0.00028 0.00000 0.00604 0.00573 1.88410 D82 -1.87847 -0.00110 0.00000 -0.00934 -0.00911 -1.88757 D83 0.34967 -0.00190 0.00000 -0.01196 -0.01163 0.33804 D84 -0.05523 -0.00008 0.00000 -0.00027 -0.00052 -0.05575 D85 1.49078 -0.00670 0.00000 -0.05515 -0.05537 1.43541 D86 -1.65082 -0.00005 0.00000 0.00616 0.00627 -1.64455 D87 2.00048 0.00275 0.00000 0.02730 0.02775 2.02823 D88 1.59559 0.00457 0.00000 0.03899 0.03886 1.63445 D89 -3.14159 -0.00205 0.00000 -0.01589 -0.01599 3.12560 D90 0.00000 0.00460 0.00000 0.04541 0.04565 0.04565 D91 -1.14111 -0.00393 0.00000 -0.03313 -0.03313 -1.17424 D92 -1.54601 -0.00211 0.00000 -0.02144 -0.02202 -1.56802 D93 0.00000 -0.00873 0.00000 -0.07632 -0.07687 -0.07687 D94 3.14159 -0.00208 0.00000 -0.01502 -0.01523 3.12636 D95 -0.57534 0.00323 0.00000 0.01820 0.01808 -0.55726 D96 0.28749 -0.00047 0.00000 0.00010 0.00016 0.28764 D97 -2.04418 -0.00264 0.00000 -0.02544 -0.02589 -2.07008 D98 1.09741 0.00336 0.00000 0.02339 0.02339 1.12080 D99 -0.21236 0.00143 0.00000 0.00943 0.00966 -0.20270 D100 0.65047 -0.00228 0.00000 -0.00868 -0.00826 0.64221 D101 -1.68121 -0.00444 0.00000 -0.03422 -0.03431 -1.71552 D102 1.46039 0.00155 0.00000 0.01461 0.01497 1.47536 D103 -1.67275 0.00776 0.00000 0.06200 0.06231 -1.61043 D104 -0.80992 0.00406 0.00000 0.04390 0.04439 -0.76553 D105 3.14159 0.00189 0.00000 0.01836 0.01834 -3.12325 D106 0.00000 0.00789 0.00000 0.06719 0.06762 0.06762 D107 1.46885 0.00111 0.00000 0.00070 0.00075 1.46960 D108 2.33167 -0.00259 0.00000 -0.01740 -0.01717 2.31450 D109 0.00000 -0.00476 0.00000 -0.04295 -0.04322 -0.04322 D110 -3.14159 0.00124 0.00000 0.00588 0.00606 -3.13553 Item Value Threshold Converged? Maximum Force 0.017074 0.000450 NO RMS Force 0.004020 0.000300 NO Maximum Displacement 0.046466 0.001800 NO RMS Displacement 0.012250 0.001200 NO Predicted change in Energy=-1.511740D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.364807 -0.703891 2.276952 2 6 0 -1.273557 -0.315127 1.321113 3 1 0 -0.525102 -1.566675 2.890232 4 1 0 0.523137 -0.128310 2.474491 5 6 0 -1.112967 0.770931 0.492266 6 1 0 -2.136059 -0.936636 1.170661 7 1 0 -1.843764 1.022422 -0.247243 8 1 0 -0.272500 1.433376 0.592018 9 6 0 -0.192954 -0.505342 -1.038707 10 6 0 0.684131 -1.014126 -0.108001 11 1 0 0.066735 0.334923 -1.648991 12 1 0 -1.147101 -0.964053 -1.226801 13 6 0 0.404407 -2.078027 0.717655 14 1 0 1.627721 -0.514729 0.020228 15 1 0 1.111096 -2.430460 1.439202 16 1 0 -0.519278 -2.624113 0.637673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374989 0.000000 3 H 1.070608 2.142123 0.000000 4 H 1.076457 2.143197 1.827714 0.000000 5 C 2.433094 1.375609 3.400033 2.722992 0.000000 6 H 2.101282 1.073694 2.439069 3.069965 2.103027 7 H 3.396915 2.138671 4.276218 3.786059 1.069666 8 H 2.723129 2.142652 3.787598 2.572082 1.074787 9 C 3.326041 2.602428 4.083296 3.605205 2.195262 10 C 2.623836 2.522600 3.279780 2.734933 2.603135 11 H 4.083919 3.322720 4.956903 4.174446 2.483300 12 H 3.599438 2.632292 4.207137 4.145809 2.442648 13 C 2.216156 2.507497 2.417759 2.627160 3.235705 14 H 3.016413 3.185837 3.738737 2.718976 3.063839 15 H 2.420982 3.189851 2.351331 2.591798 4.011490 16 H 2.529496 2.523380 2.488420 3.269490 3.449628 6 7 8 9 10 6 H 0.000000 7 H 2.435938 0.000000 8 H 3.069957 1.828144 0.000000 9 C 2.973714 2.384460 2.534604 0.000000 10 C 3.097492 3.249180 2.719454 1.376355 0.000000 11 H 3.797315 2.467298 2.518690 1.070482 2.139103 12 H 2.593572 2.321844 3.133799 1.075263 2.146539 13 C 2.821694 3.949441 3.578259 2.432074 1.375442 14 H 3.958225 3.805993 2.780808 2.106250 1.075268 15 H 3.584361 4.847441 4.190619 3.398037 2.140593 16 H 2.397006 3.979266 4.065243 2.721383 2.143894 11 12 13 14 15 11 H 0.000000 12 H 1.827287 0.000000 13 C 3.396669 2.725623 0.000000 14 H 2.438212 3.075160 2.103997 0.000000 15 H 4.274923 3.789113 1.069696 2.439347 0.000000 16 H 3.785253 2.574145 1.076011 3.072514 1.827039 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.570424 -0.489622 0.281416 2 6 0 0.517047 -1.055911 -0.397044 3 1 0 2.455143 -0.160167 -0.223494 4 1 0 1.562486 -0.396456 1.353804 5 6 0 -0.650428 -1.479664 0.194339 6 1 0 0.586311 -1.114339 -1.466907 7 1 0 -1.447847 -1.900220 -0.381371 8 1 0 -0.782445 -1.449171 1.260551 9 6 0 -1.578644 0.472736 -0.187399 10 6 0 -0.505010 1.112061 0.389600 11 1 0 -2.449870 0.221432 0.381585 12 1 0 -1.606722 0.251459 -1.239273 13 6 0 0.648449 1.445468 -0.281378 14 1 0 -0.547831 1.315606 1.444558 15 1 0 1.465917 1.928097 0.211639 16 1 0 0.753822 1.273345 -1.338293 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4718303 4.1550061 2.5427952 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 232.8966212874 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) = -231.571070173 A.U. after 14 cycles Convg = 0.8075D-08 -V/T = 2.0010 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 -0.001883104 -0.016149772 -0.028902956 2 6 -0.040392640 0.044322058 0.053110858 3 1 -0.006334246 0.005468426 0.007495631 4 1 -0.005009099 0.001199844 0.002423417 5 6 0.009839060 -0.025318052 -0.016048334 6 1 -0.001711870 -0.000013284 0.000557393 7 1 -0.007181090 0.007304624 0.007464549 8 1 -0.005898202 0.003235827 0.005413351 9 6 -0.004100841 0.017035108 0.030172966 10 6 0.035924612 -0.042902707 -0.047707885 11 1 0.003999328 -0.004324974 -0.006398349 12 1 0.007917572 -0.006300138 -0.007775372 13 6 0.001154801 0.027537675 0.012877745 14 1 0.000237926 -0.000002719 -0.000304562 15 1 0.006366932 -0.007017776 -0.007049551 16 1 0.007070861 -0.004074140 -0.005328900 ------------------------------------------------------------------- Cartesian Forces: Max 0.053110858 RMS 0.018781760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.013594769 RMS 0.002682175 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= -1.74D-02 DEPred=-1.51D-02 R= 1.15D+00 SS= 1.41D+00 RLast= 3.94D-01 DXNew= 5.0454D-01 1.1815D+00 Trust test= 1.15D+00 RLast= 3.94D-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)= 0.02339385 RMS(Int)= 0.00286509 Iteration 2 RMS(Cart)= 0.00156971 RMS(Int)= 0.00145682 Iteration 3 RMS(Cart)= 0.00000161 RMS(Int)= 0.00145682 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00145682 Iteration 1 RMS(Cart)= 0.00007102 RMS(Int)= 0.00029883 Iteration 2 RMS(Cart)= 0.00005741 RMS(Int)= 0.00032112 Iteration 3 RMS(Cart)= 0.00004641 RMS(Int)= 0.00036675 Iteration 4 RMS(Cart)= 0.00003752 RMS(Int)= 0.00041604 Iteration 5 RMS(Cart)= 0.00003033 RMS(Int)= 0.00046144 Iteration 6 RMS(Cart)= 0.00002452 RMS(Int)= 0.00050078 Iteration 7 RMS(Cart)= 0.00001983 RMS(Int)= 0.00053394 Iteration 8 RMS(Cart)= 0.00001603 RMS(Int)= 0.00056147 Iteration 9 RMS(Cart)= 0.00001296 RMS(Int)= 0.00058413 Iteration 10 RMS(Cart)= 0.00001048 RMS(Int)= 0.00060269 Iteration 11 RMS(Cart)= 0.00000848 RMS(Int)= 0.00061784 Iteration 12 RMS(Cart)= 0.00000685 RMS(Int)= 0.00063018 Iteration 13 RMS(Cart)= 0.00000554 RMS(Int)= 0.00064021 Iteration 14 RMS(Cart)= 0.00000448 RMS(Int)= 0.00064835 Iteration 15 RMS(Cart)= 0.00000363 RMS(Int)= 0.00065496 Iteration 16 RMS(Cart)= 0.00000293 RMS(Int)= 0.00066031 Iteration 17 RMS(Cart)= 0.00000237 RMS(Int)= 0.00066465 Iteration 18 RMS(Cart)= 0.00000192 RMS(Int)= 0.00066817 Iteration 19 RMS(Cart)= 0.00000155 RMS(Int)= 0.00067102 Iteration 20 RMS(Cart)= 0.00000126 RMS(Int)= 0.00067332 Iteration 21 RMS(Cart)= 0.00000102 RMS(Int)= 0.00067519 Iteration 22 RMS(Cart)= 0.00000082 RMS(Int)= 0.00067670 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59835 -0.00755 -0.05125 0.00000 -0.04807 2.55028 R2 2.02316 -0.00058 -0.00611 0.00000 -0.00597 2.01719 R3 2.03421 0.00013 0.00935 0.00000 0.01003 2.04424 R4 4.95833 0.00275 0.10405 0.00000 0.10226 5.06059 R5 4.18793 -0.00031 0.00008 0.00000 0.00000 4.18792 R6 4.57499 0.00444 0.08207 0.00000 0.07983 4.65482 R7 4.78005 -0.00282 -0.03837 0.00000 -0.04038 4.73967 R8 2.59952 -0.00581 -0.04891 0.00000 -0.04720 2.55232 R9 2.02899 -0.00091 -0.00737 0.00000 -0.00753 2.02146 R10 4.91788 0.00302 0.09898 0.00000 0.09716 5.01503 R11 4.76702 0.01359 0.27711 0.00000 0.27284 5.03987 R12 4.97431 0.00319 0.11914 0.00000 0.11722 5.09153 R13 4.73848 0.00466 0.14717 0.00000 0.14552 4.88401 R14 4.76850 0.00368 0.13107 0.00000 0.13011 4.89860 R15 4.56890 0.00352 0.07107 0.00000 0.06851 4.63742 R16 5.16827 0.00135 0.08163 0.00000 0.07941 5.24769 R17 4.96461 -0.00325 -0.05002 0.00000 -0.05208 4.91253 R18 2.02138 -0.00072 -0.00967 0.00000 -0.00959 2.01178 R19 2.03105 -0.00056 0.00304 0.00000 0.00270 2.03375 R20 4.14844 -0.00024 0.00007 0.00000 -0.00001 4.14844 R21 4.91921 0.00416 0.12863 0.00000 0.12623 5.04544 R22 4.69276 0.00258 0.05474 0.00000 0.05359 4.74634 R23 4.61594 -0.00095 0.00214 0.00000 0.00006 4.61600 R24 5.33223 0.00552 0.14533 0.00000 0.14349 5.47572 R25 4.50598 0.00420 0.08334 0.00000 0.08243 4.58841 R26 4.78971 -0.00190 -0.01978 0.00000 -0.02140 4.76831 R27 5.13902 0.00332 0.12641 0.00000 0.12378 5.26281 R28 2.60093 -0.00592 -0.04609 0.00000 -0.04283 2.55810 R29 2.02292 -0.00045 -0.00659 0.00000 -0.00649 2.01643 R30 2.03195 -0.00121 0.00484 0.00000 0.00475 2.03671 R31 2.59921 -0.00658 -0.04954 0.00000 -0.04757 2.55164 R32 2.03196 0.00017 -0.00142 0.00000 -0.00142 2.03054 R33 2.02143 -0.00058 -0.00956 0.00000 -0.00937 2.01206 R34 2.03337 -0.00059 0.00766 0.00000 0.00681 2.04018 A1 2.12599 -0.00043 0.01364 0.00000 0.00971 2.13571 A2 2.11948 0.00145 0.01102 0.00000 0.00955 2.12902 A3 1.94336 0.00313 0.06368 0.00000 0.06527 2.00863 A4 2.03676 -0.00121 -0.02657 0.00000 -0.02706 2.00970 A5 2.07745 0.00023 0.01444 0.00000 0.01378 2.09123 A6 1.28155 0.00228 0.03820 0.00000 0.03690 1.31845 A7 1.31845 0.00161 0.02854 0.00000 0.02834 1.34679 A8 1.51273 -0.00171 -0.03007 0.00000 -0.03030 1.48243 A9 2.18365 -0.00167 -0.02734 0.00000 -0.02867 2.15498 A10 0.87295 -0.00236 -0.02877 0.00000 -0.02795 0.84500 A11 0.85740 -0.00111 -0.01247 0.00000 -0.01299 0.84440 A12 0.75479 -0.00053 -0.00853 0.00000 -0.00904 0.74575 A13 2.17114 -0.00133 0.00320 0.00000 -0.00468 2.16646 A14 2.05405 0.00024 -0.00555 0.00000 -0.00845 2.04559 A15 1.91268 -0.00469 -0.07600 0.00000 -0.07673 1.83595 A16 2.17904 -0.00509 -0.08650 0.00000 -0.08635 2.09269 A17 2.05597 0.00071 -0.00172 0.00000 -0.00345 2.05252 A18 1.90916 -0.00483 -0.07388 0.00000 -0.07348 1.83567 A19 2.12274 -0.00478 -0.07541 0.00000 -0.07540 2.04735 A20 1.73573 0.00079 0.00132 0.00000 0.00111 1.73683 A21 1.96452 -0.00053 -0.02569 0.00000 -0.02385 1.94068 A22 1.32869 0.00130 0.01026 0.00000 0.00978 1.33848 A23 1.23714 0.00142 0.01862 0.00000 0.01783 1.25497 A24 0.99145 -0.00404 -0.04887 0.00000 -0.04731 0.94414 A25 1.11899 -0.00368 -0.04345 0.00000 -0.04239 1.07660 A26 0.85799 -0.00254 -0.03941 0.00000 -0.03729 0.82070 A27 0.87764 -0.00280 -0.04650 0.00000 -0.04383 0.83382 A28 1.11696 -0.00381 -0.04408 0.00000 -0.04224 1.07472 A29 1.04477 -0.00336 -0.03361 0.00000 -0.03265 1.01212 A30 2.12049 -0.00049 0.00262 0.00000 -0.00199 2.11849 A31 2.11997 0.00106 0.01201 0.00000 0.01047 2.13044 A32 2.02237 0.00254 0.04928 0.00000 0.05006 2.07243 A33 2.04149 -0.00083 -0.01711 0.00000 -0.01848 2.02301 A34 2.06401 0.00064 0.01949 0.00000 0.02010 2.08411 A35 1.33843 0.00239 0.04294 0.00000 0.04290 1.38133 A36 1.23545 0.00225 0.03636 0.00000 0.03695 1.27240 A37 1.38651 -0.00066 -0.00935 0.00000 -0.00975 1.37676 A38 2.11067 -0.00111 -0.01449 0.00000 -0.01546 2.09521 A39 0.86691 -0.00224 -0.02969 0.00000 -0.02897 0.83794 A40 0.87668 -0.00148 -0.01776 0.00000 -0.01770 0.85898 A41 0.75990 -0.00068 -0.01135 0.00000 -0.01162 0.74827 A42 0.88242 -0.00221 -0.03063 0.00000 -0.03014 0.85228 A43 0.86012 -0.00116 -0.01450 0.00000 -0.01461 0.84552 A44 2.16556 -0.00002 0.00877 0.00000 0.00860 2.17416 A45 0.75923 -0.00056 -0.00917 0.00000 -0.00970 0.74953 A46 2.04157 0.00293 0.05903 0.00000 0.05961 2.10118 A47 1.42453 0.00169 0.03079 0.00000 0.03029 1.45482 A48 1.28394 0.00001 -0.00069 0.00000 -0.00105 1.28288 A49 1.34283 0.00137 0.02583 0.00000 0.02579 1.36863 A50 1.99435 -0.00014 0.00015 0.00000 -0.00132 1.99303 A51 2.11891 -0.00102 -0.00052 0.00000 -0.00484 2.11407 A52 2.12476 0.00152 0.02160 0.00000 0.01862 2.14338 A53 2.03801 -0.00080 -0.02408 0.00000 -0.02591 2.01210 A54 0.96834 -0.00381 -0.04476 0.00000 -0.04360 0.92474 A55 1.06898 -0.00329 -0.03866 0.00000 -0.03735 1.03163 A56 1.89250 -0.00509 -0.07932 0.00000 -0.07972 1.81278 A57 1.75942 0.00171 0.01648 0.00000 0.01607 1.77548 A58 0.83608 -0.00224 -0.03465 0.00000 -0.03293 0.80315 A59 0.83899 -0.00236 -0.04079 0.00000 -0.03839 0.80061 A60 2.07690 -0.00003 -0.01543 0.00000 -0.01431 2.06258 A61 1.06959 -0.00313 -0.03587 0.00000 -0.03496 1.03463 A62 0.98211 -0.00274 -0.02690 0.00000 -0.02617 0.95593 A63 2.07291 -0.00461 -0.07733 0.00000 -0.07764 1.99527 A64 1.35781 0.00179 0.02111 0.00000 0.02040 1.37822 A65 1.82512 -0.00422 -0.06146 0.00000 -0.06178 1.76334 A66 1.83365 0.00118 0.00901 0.00000 0.00839 1.84204 A67 2.06018 -0.00424 -0.06957 0.00000 -0.06933 1.99085 A68 1.43034 0.00159 0.01910 0.00000 0.01803 1.44836 A69 2.16790 -0.00204 -0.00327 0.00000 -0.01094 2.15696 A70 2.05801 0.00087 0.00238 0.00000 0.00134 2.05935 A71 2.05570 0.00089 -0.00225 0.00000 -0.00326 2.05244 A72 0.82810 -0.00256 -0.03609 0.00000 -0.03618 0.79192 A73 0.89922 -0.00272 -0.03231 0.00000 -0.03121 0.86802 A74 0.85998 -0.00121 -0.01271 0.00000 -0.01306 0.84691 A75 2.10760 0.00033 0.01732 0.00000 0.01694 2.12454 A76 0.73699 -0.00025 -0.00452 0.00000 -0.00481 0.73218 A77 0.95703 -0.00296 -0.03519 0.00000 -0.03437 0.92266 A78 2.04205 0.00249 0.05046 0.00000 0.05143 2.09348 A79 1.28444 0.00270 0.04345 0.00000 0.04247 1.32691 A80 1.41426 -0.00127 -0.02334 0.00000 -0.02317 1.39109 A81 1.19515 -0.00167 -0.02278 0.00000 -0.02285 1.17231 A82 1.33212 0.00197 0.03442 0.00000 0.03418 1.36629 A83 2.05459 -0.00085 -0.01539 0.00000 -0.01618 2.03842 A84 1.53738 0.00390 0.04573 0.00000 0.04623 1.58361 A85 2.23926 -0.00032 0.00748 0.00000 0.00726 2.24652 A86 0.98165 0.00043 0.01121 0.00000 0.01075 0.99239 A87 2.12398 -0.00072 0.00962 0.00000 0.00607 2.13006 A88 2.12060 0.00153 0.01327 0.00000 0.01122 2.13182 A89 2.03762 -0.00103 -0.02486 0.00000 -0.02530 2.01231 D1 -3.12471 0.00155 0.03378 0.00000 0.03381 -3.09089 D2 -0.05324 -0.00482 -0.10648 0.00000 -0.10762 -0.16086 D3 -2.01766 -0.00262 -0.04864 0.00000 -0.05256 -2.07022 D4 -1.65951 -0.00394 -0.06779 0.00000 -0.06912 -1.72863 D5 0.06530 0.00669 0.13059 0.00000 0.13413 0.19942 D6 3.13676 0.00032 -0.00966 0.00000 -0.00730 3.12946 D7 1.17234 0.00252 0.04817 0.00000 0.04775 1.22009 D8 1.53049 0.00120 0.02902 0.00000 0.03120 1.56168 D9 -1.67214 0.00600 0.12019 0.00000 0.12236 -1.54978 D10 1.39933 -0.00037 -0.02006 0.00000 -0.01907 1.38026 D11 -0.56510 0.00184 0.03777 0.00000 0.03599 -0.52911 D12 -0.20695 0.00051 0.01862 0.00000 0.01943 -0.18752 D13 2.53556 0.00084 0.01643 0.00000 0.01799 2.55355 D14 2.99708 0.00123 0.01456 0.00000 0.01668 3.01376 D15 2.12482 0.00134 0.03956 0.00000 0.03964 2.16446 D16 -1.98590 0.00091 0.01394 0.00000 0.01434 -1.97156 D17 3.00650 0.00058 0.01214 0.00000 0.01316 3.01966 D18 -2.81517 0.00097 0.01027 0.00000 0.01185 -2.80332 D19 2.59576 0.00108 0.03526 0.00000 0.03481 2.63057 D20 -1.51497 0.00065 0.00965 0.00000 0.00951 -1.50545 D21 1.99602 -0.00034 0.00430 0.00000 0.00593 2.00196 D22 2.45754 0.00005 0.00243 0.00000 0.00463 2.46216 D23 1.58528 0.00016 0.02743 0.00000 0.02759 1.61287 D24 -2.52544 -0.00027 0.00181 0.00000 0.00229 -2.52315 D25 3.12414 -0.00152 -0.03491 0.00000 -0.03589 3.08825 D26 -0.07251 -0.00722 -0.14503 0.00000 -0.14798 -0.22049 D27 1.55635 -0.00588 -0.11971 0.00000 -0.12189 1.43446 D28 0.05274 0.00487 0.10549 0.00000 0.10625 0.15899 D29 3.13928 -0.00082 -0.00463 0.00000 -0.00585 3.13343 D30 -1.51504 0.00052 0.02069 0.00000 0.02024 -1.49480 D31 1.92992 0.00318 0.06344 0.00000 0.06582 1.99574 D32 -1.26674 -0.00251 -0.04668 0.00000 -0.04628 -1.31301 D33 0.36213 -0.00117 -0.02136 0.00000 -0.02019 0.34195 D34 1.51317 0.00485 0.09341 0.00000 0.09175 1.60492 D35 -1.68349 -0.00084 -0.01671 0.00000 -0.02034 -1.70383 D36 -0.05462 0.00050 0.00861 0.00000 0.00575 -0.04887 D37 -2.59339 -0.00150 -0.04369 0.00000 -0.04288 -2.63626 D38 -1.58264 -0.00066 -0.03497 0.00000 -0.03473 -1.61737 D39 -1.92419 -0.00195 -0.05103 0.00000 -0.05085 -1.97504 D40 1.52556 -0.00014 -0.00286 0.00000 -0.00312 1.52244 D41 2.53630 0.00070 0.00586 0.00000 0.00503 2.54134 D42 2.19475 -0.00059 -0.01021 0.00000 -0.01110 2.18366 D43 3.10482 -0.00020 -0.00305 0.00000 -0.00335 3.10147 D44 -2.16763 0.00063 0.00567 0.00000 0.00481 -2.16282 D45 -2.50918 -0.00065 -0.01039 0.00000 -0.01132 -2.52050 D46 2.62980 -0.00053 -0.00005 0.00000 -0.00113 2.62868 D47 -2.64264 0.00031 0.00867 0.00000 0.00703 -2.63561 D48 -2.98419 -0.00097 -0.00739 0.00000 -0.00910 -2.99329 D49 -2.45434 -0.00015 0.01025 0.00000 0.01025 -2.44410 D50 2.45369 0.00066 -0.00351 0.00000 -0.00371 2.44999 D51 -3.05240 0.00015 -0.00327 0.00000 -0.00328 -3.05567 D52 3.03660 0.00009 0.00541 0.00000 0.00540 3.04199 D53 1.66144 0.00090 -0.00834 0.00000 -0.00855 1.65289 D54 2.43854 0.00039 -0.00811 0.00000 -0.00812 2.43042 D55 -1.82106 -0.00104 0.01711 0.00000 0.01753 -1.80353 D56 3.08697 -0.00023 0.00335 0.00000 0.00358 3.09055 D57 -2.41912 -0.00074 0.00359 0.00000 0.00401 -2.41511 D58 2.58212 0.00141 0.03188 0.00000 0.03222 2.61434 D59 1.61039 -0.00006 0.01730 0.00000 0.01805 1.62844 D60 2.11498 0.00171 0.03854 0.00000 0.03873 2.15371 D61 3.00802 0.00070 0.01107 0.00000 0.01234 3.02036 D62 2.03629 -0.00077 -0.00350 0.00000 -0.00183 2.03446 D63 2.54087 0.00100 0.01773 0.00000 0.01885 2.55973 D64 -2.82035 0.00103 0.01115 0.00000 0.01293 -2.80742 D65 2.49111 -0.00044 -0.00343 0.00000 -0.00124 2.48987 D66 2.99569 0.00133 0.01780 0.00000 0.01944 3.01513 D67 0.96180 -0.00047 -0.00127 0.00000 0.00005 0.96185 D68 -0.88794 -0.00021 -0.01230 0.00000 -0.01336 -0.90129 D69 -2.53380 -0.00022 -0.00092 0.00000 -0.00138 -2.53517 D70 -2.99268 -0.00089 -0.00342 0.00000 -0.00457 -2.99726 D71 -1.97951 -0.00116 -0.03459 0.00000 -0.03493 -2.01444 D72 2.12796 -0.00064 -0.00474 0.00000 -0.00531 2.12265 D73 3.10471 -0.00009 -0.00311 0.00000 -0.00308 3.10162 D74 2.64582 -0.00075 -0.00561 0.00000 -0.00628 2.63954 D75 -2.62419 -0.00103 -0.03677 0.00000 -0.03663 -2.66083 D76 1.48328 -0.00051 -0.00693 0.00000 -0.00702 1.47626 D77 -2.16698 0.00069 0.00290 0.00000 0.00265 -2.16433 D78 -2.62587 0.00003 0.00040 0.00000 -0.00055 -2.62642 D79 -1.61270 -0.00025 -0.03077 0.00000 -0.03090 -1.64360 D80 2.49478 0.00027 -0.00092 0.00000 -0.00129 2.49349 D81 1.88410 0.00136 0.01146 0.00000 0.00986 1.89395 D82 -1.88757 -0.00165 -0.01822 0.00000 -0.01708 -1.90466 D83 0.33804 -0.00076 -0.02326 0.00000 -0.02146 0.31658 D84 -0.05575 0.00050 -0.00104 0.00000 -0.00247 -0.05822 D85 1.43541 -0.00511 -0.11074 0.00000 -0.11160 1.32380 D86 -1.64455 0.00023 0.01253 0.00000 0.01316 -1.63139 D87 2.02823 0.00284 0.05550 0.00000 0.05788 2.08612 D88 1.63445 0.00409 0.07772 0.00000 0.07687 1.71132 D89 3.12560 -0.00151 -0.03198 0.00000 -0.03226 3.09334 D90 0.04565 0.00383 0.09129 0.00000 0.09250 0.13815 D91 -1.17424 -0.00322 -0.06625 0.00000 -0.06636 -1.24060 D92 -1.56802 -0.00196 -0.04403 0.00000 -0.04737 -1.61540 D93 -0.07687 -0.00757 -0.15373 0.00000 -0.15651 -0.23338 D94 3.12636 -0.00223 -0.03046 0.00000 -0.03174 3.09462 D95 -0.55726 0.00162 0.03616 0.00000 0.03549 -0.52177 D96 0.28764 -0.00047 0.00031 0.00000 0.00072 0.28836 D97 -2.07008 -0.00292 -0.05178 0.00000 -0.05433 -2.12441 D98 1.12080 0.00252 0.04678 0.00000 0.04690 1.16770 D99 -0.20270 0.00051 0.01932 0.00000 0.02067 -0.18203 D100 0.64221 -0.00159 -0.01652 0.00000 -0.01410 0.62811 D101 -1.71552 -0.00404 -0.06862 0.00000 -0.06915 -1.78467 D102 1.47536 0.00141 0.02995 0.00000 0.03208 1.50744 D103 -1.61043 0.00591 0.12462 0.00000 0.12595 -1.48449 D104 -0.76553 0.00381 0.08878 0.00000 0.09118 -0.67435 D105 -3.12325 0.00137 0.03668 0.00000 0.03613 -3.08712 D106 0.06762 0.00681 0.13525 0.00000 0.13737 0.20499 D107 1.46960 0.00058 0.00150 0.00000 0.00180 1.47139 D108 2.31450 -0.00152 -0.03435 0.00000 -0.03297 2.28153 D109 -0.04322 -0.00397 -0.08644 0.00000 -0.08802 -0.13124 D110 -3.13553 0.00148 0.01212 0.00000 0.01321 -3.12232 Item Value Threshold Converged? Maximum Force 0.013683 0.000450 NO RMS Force 0.002693 0.000300 NO Maximum Displacement 0.090512 0.001800 NO RMS Displacement 0.024423 0.001200 NO Predicted change in Energy=-2.089890D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.397824 -0.701619 2.252543 2 6 0 -1.321454 -0.271864 1.367388 3 1 0 -0.563744 -1.542668 2.888593 4 1 0 0.502300 -0.138707 2.460202 5 6 0 -1.128307 0.751472 0.507343 6 1 0 -2.177328 -0.894582 1.212533 7 1 0 -1.870156 1.023555 -0.206087 8 1 0 -0.295426 1.426650 0.600510 9 6 0 -0.169138 -0.510654 -1.011272 10 6 0 0.726337 -1.052222 -0.152609 11 1 0 0.096240 0.309230 -1.640522 12 1 0 -1.120825 -0.967862 -1.227742 13 6 0 0.429227 -2.053383 0.703331 14 1 0 1.670022 -0.553868 -0.027358 15 1 0 1.139407 -2.428364 1.402400 16 1 0 -0.490195 -2.614952 0.633495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349548 0.000000 3 H 1.067451 2.122058 0.000000 4 H 1.081765 2.130271 1.814131 0.000000 5 C 2.385539 1.350629 3.354423 2.695358 0.000000 6 H 2.070142 1.069709 2.415129 3.050972 2.075387 7 H 3.344973 2.110689 4.227204 3.753465 1.064590 8 H 2.696150 2.127390 3.758213 2.558352 1.076214 9 C 3.277385 2.653842 4.053358 3.555321 2.195258 10 C 2.677950 2.666983 3.339723 2.776956 2.669934 11 H 4.052391 3.375656 4.937407 4.145054 2.511657 12 H 3.564548 2.694321 4.193442 4.113753 2.442680 13 C 2.216154 2.584505 2.454015 2.599600 3.214271 14 H 3.081521 3.312669 3.803972 2.779189 3.133762 15 H 2.463224 3.272240 2.427746 2.601419 4.006870 16 H 2.508125 2.592229 2.498133 3.233217 3.428689 6 7 8 9 10 6 H 0.000000 7 H 2.405428 0.000000 8 H 3.050286 1.814624 0.000000 9 C 3.020850 2.428082 2.523279 0.000000 10 C 3.212434 3.324678 2.784958 1.353689 0.000000 11 H 3.841640 2.536647 2.534611 1.067048 2.112927 12 H 2.660171 2.360300 3.123696 1.077778 2.138933 13 C 2.897626 3.947373 3.556167 2.382838 1.350271 14 H 4.056540 3.879828 2.860010 2.086256 1.074517 15 H 3.659135 4.853910 4.190812 3.348987 2.117179 16 H 2.478180 3.980945 4.046426 2.690056 2.130735 11 12 13 14 15 11 H 0.000000 12 H 1.811794 0.000000 13 C 3.344618 2.703712 0.000000 14 H 2.413302 3.066128 2.078948 0.000000 15 H 4.223978 3.762893 1.064736 2.416505 0.000000 16 H 3.750453 2.564138 1.079617 3.057995 1.811527 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.447065 0.730257 0.282140 2 6 0 1.189925 -0.427104 -0.362588 3 1 0 1.885669 1.571607 -0.206948 4 1 0 1.348253 0.822454 1.355431 5 6 0 0.585582 -1.492982 0.205631 6 1 0 1.301360 -0.429439 -1.426475 7 1 0 0.360687 -2.368069 -0.357395 8 1 0 0.442671 -1.568721 1.269621 9 6 0 -1.439369 -0.746521 -0.196274 10 6 0 -1.217351 0.470779 0.352692 11 1 0 -1.921364 -1.521408 0.356738 12 1 0 -1.301628 -0.947554 -1.246140 13 6 0 -0.565041 1.468471 -0.281606 14 1 0 -1.421370 0.596450 1.400151 15 1 0 -0.361210 2.400395 0.191292 16 1 0 -0.337934 1.426888 -1.336247 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6085007 4.0106289 2.5095653 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 233.1680878049 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) = -231.592030115 A.U. after 15 cycles Convg = 0.2408D-08 -V/T = 2.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.025329086 -0.020041418 -0.003896509 2 6 -0.037528482 0.014278565 0.029732205 3 1 -0.006180285 0.001628284 0.007254968 4 1 -0.007792760 0.000313658 0.000481484 5 6 0.016603464 0.002017112 -0.032395010 6 1 -0.006896832 -0.000278089 0.002011374 7 1 -0.008608511 0.007294320 0.002421283 8 1 -0.005242833 0.001506820 0.005388422 9 6 -0.024954168 0.024882341 0.005729045 10 6 0.036310680 -0.016270057 -0.025003882 11 1 0.003631773 -0.000176646 -0.006949709 12 1 0.008736997 -0.005892280 -0.004285068 13 6 -0.011582094 -0.000748061 0.029888419 14 1 0.002092918 -0.000461200 -0.002053243 15 1 0.008430774 -0.006906137 -0.002498145 16 1 0.007650273 -0.001147213 -0.005825634 ------------------------------------------------------------------- Cartesian Forces: Max 0.037528482 RMS 0.014585701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.014482543 RMS 0.002811031 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 --- 0.01717 0.02004 0.02075 0.02947 0.03179 Eigenvalues --- 0.03643 0.03995 0.04005 0.04089 0.04383 Eigenvalues --- 0.04664 0.04830 0.05026 0.05157 0.05474 Eigenvalues --- 0.05856 0.05904 0.06302 0.06668 0.06756 Eigenvalues --- 0.07530 0.07791 0.09202 0.09600 0.10087 Eigenvalues --- 0.10657 0.24578 0.25296 0.25822 0.26279 Eigenvalues --- 0.27349 0.28409 0.29104 0.29783 0.31136 Eigenvalues --- 0.31918 0.32681 0.33268 0.36505 0.39091 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.63256343D-02 EMin= 1.71666763D-02 Quartic linear search produced a step of 0.66057. Iteration 1 RMS(Cart)= 0.02503758 RMS(Int)= 0.00361421 Iteration 2 RMS(Cart)= 0.00195680 RMS(Int)= 0.00152932 Iteration 3 RMS(Cart)= 0.00000328 RMS(Int)= 0.00152932 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00152932 Iteration 1 RMS(Cart)= 0.00002044 RMS(Int)= 0.00008449 Iteration 2 RMS(Cart)= 0.00001647 RMS(Int)= 0.00009085 Iteration 3 RMS(Cart)= 0.00001328 RMS(Int)= 0.00010381 Iteration 4 RMS(Cart)= 0.00001070 RMS(Int)= 0.00011775 Iteration 5 RMS(Cart)= 0.00000863 RMS(Int)= 0.00013054 Iteration 6 RMS(Cart)= 0.00000696 RMS(Int)= 0.00014160 Iteration 7 RMS(Cart)= 0.00000561 RMS(Int)= 0.00015088 Iteration 8 RMS(Cart)= 0.00000452 RMS(Int)= 0.00015857 Iteration 9 RMS(Cart)= 0.00000364 RMS(Int)= 0.00016488 Iteration 10 RMS(Cart)= 0.00000294 RMS(Int)= 0.00017003 Iteration 11 RMS(Cart)= 0.00000237 RMS(Int)= 0.00017422 Iteration 12 RMS(Cart)= 0.00000191 RMS(Int)= 0.00017762 Iteration 13 RMS(Cart)= 0.00000154 RMS(Int)= 0.00018038 Iteration 14 RMS(Cart)= 0.00000124 RMS(Int)= 0.00018262 Iteration 15 RMS(Cart)= 0.00000100 RMS(Int)= 0.00018442 Iteration 16 RMS(Cart)= 0.00000081 RMS(Int)= 0.00018588 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55028 0.01067 -0.03176 0.05665 0.02814 2.57842 R2 2.01719 0.00332 -0.00394 0.01134 0.00749 2.02468 R3 2.04424 -0.00315 0.00663 -0.01631 -0.00981 2.03443 R4 5.06059 0.00601 0.06755 0.07171 0.13846 5.19905 R5 4.18792 -0.00316 0.00000 0.00000 0.00000 4.18793 R6 4.65482 0.00109 0.05273 0.03869 0.08986 4.74468 R7 4.73967 -0.00117 -0.02668 0.00800 -0.02024 4.71943 R8 2.55232 0.01448 -0.03118 0.06539 0.03542 2.58774 R9 2.02146 0.00167 -0.00497 0.01446 0.00954 2.03100 R10 5.01503 0.00693 0.06418 0.07709 0.14004 5.15508 R11 5.03987 0.00786 0.18023 0.11828 0.29815 5.33802 R12 5.09153 0.00471 0.07743 0.07656 0.15481 5.24634 R13 4.88401 0.00557 0.09613 0.08314 0.17876 5.06277 R14 4.89860 0.00364 0.08595 0.07675 0.16426 5.06286 R15 4.63742 0.00041 0.04526 0.03657 0.08046 4.71787 R16 5.24769 0.00238 0.05246 0.05517 0.10801 5.35570 R17 4.91253 -0.00248 -0.03440 -0.00781 -0.04361 4.86893 R18 2.01178 0.00531 -0.00634 0.01759 0.01135 2.02313 R19 2.03375 -0.00184 0.00178 -0.00762 -0.00680 2.02695 R20 4.14844 -0.00392 0.00000 0.00000 -0.00001 4.14843 R21 5.04544 0.00666 0.08339 0.08003 0.16222 5.20767 R22 4.74634 -0.00044 0.03540 0.02640 0.06108 4.80743 R23 4.61600 -0.00094 0.00004 0.02199 0.02094 4.63694 R24 5.47572 0.00650 0.09479 0.10211 0.19566 5.67138 R25 4.58841 0.00109 0.05445 0.04570 0.09998 4.68839 R26 4.76831 -0.00170 -0.01414 0.01059 -0.00470 4.76361 R27 5.26281 0.00445 0.08177 0.07812 0.15980 5.42261 R28 2.55810 0.01304 -0.02829 0.06030 0.03453 2.59263 R29 2.01643 0.00477 -0.00429 0.01396 0.00975 2.02618 R30 2.03671 -0.00309 0.00314 -0.01009 -0.00768 2.02903 R31 2.55164 0.01251 -0.03142 0.05984 0.02993 2.58158 R32 2.03054 0.00138 -0.00094 0.00481 0.00387 2.03441 R33 2.01206 0.00528 -0.00619 0.01772 0.01174 2.02380 R34 2.04018 -0.00343 0.00450 -0.01271 -0.00965 2.03054 A1 2.13571 -0.00027 0.00642 -0.00516 -0.00423 2.13147 A2 2.12902 -0.00346 0.00631 -0.01412 -0.00988 2.11914 A3 2.00863 0.00242 0.04312 0.02490 0.06878 2.07741 A4 2.00970 0.00324 -0.01788 0.01308 -0.00560 2.00410 A5 2.09123 0.00315 0.00910 0.02231 0.03064 2.12187 A6 1.31845 0.00056 0.02438 0.01859 0.04215 1.36060 A7 1.34679 0.00210 0.01872 0.01866 0.03794 1.38472 A8 1.48243 0.00161 -0.02001 0.00378 -0.01611 1.46632 A9 2.15498 0.00074 -0.01894 -0.00259 -0.02244 2.13254 A10 0.84500 0.00282 -0.01846 0.00560 -0.01280 0.83220 A11 0.84440 0.00056 -0.00858 -0.00272 -0.01248 0.83192 A12 0.74575 0.00104 -0.00597 -0.00087 -0.00759 0.73816 A13 2.16646 0.00061 -0.00309 0.00183 -0.01080 2.15566 A14 2.04559 -0.00135 -0.00558 -0.00697 -0.01465 2.03094 A15 1.83595 0.00043 -0.05068 -0.01662 -0.06780 1.76815 A16 2.09269 -0.00165 -0.05704 -0.03147 -0.08825 2.00444 A17 2.05252 0.00024 -0.00228 -0.00197 -0.00577 2.04675 A18 1.83567 0.00028 -0.04854 -0.01476 -0.06280 1.77287 A19 2.04735 -0.00149 -0.04980 -0.02566 -0.07527 1.97207 A20 1.73683 0.00128 0.00073 0.01138 0.01136 1.74819 A21 1.94068 0.00145 -0.01575 0.00734 -0.00789 1.93278 A22 1.33848 0.00206 0.00646 0.01758 0.02315 1.36163 A23 1.25497 0.00133 0.01178 0.01924 0.02982 1.28479 A24 0.94414 0.00384 -0.03125 0.00816 -0.02282 0.92132 A25 1.07660 0.00201 -0.02800 -0.00125 -0.02922 1.04738 A26 0.82070 -0.00010 -0.02463 -0.01196 -0.03540 0.78530 A27 0.83382 0.00004 -0.02895 -0.01222 -0.03936 0.79445 A28 1.07472 0.00170 -0.02791 -0.00323 -0.03057 1.04415 A29 1.01212 0.00105 -0.02157 -0.00480 -0.02658 0.98555 A30 2.11849 0.00049 -0.00132 0.00026 -0.00687 2.11163 A31 2.13044 -0.00368 0.00692 -0.01496 -0.01055 2.11989 A32 2.07243 0.00214 0.03307 0.01947 0.05259 2.12501 A33 2.02301 0.00259 -0.01221 0.00703 -0.00715 2.01586 A34 2.08411 0.00341 0.01328 0.02415 0.03747 2.12158 A35 1.38133 0.00048 0.02834 0.01706 0.04561 1.42693 A36 1.27240 0.00300 0.02441 0.02838 0.05372 1.32612 A37 1.37676 0.00192 -0.00644 0.01239 0.00594 1.38271 A38 2.09521 0.00176 -0.01022 0.00668 -0.00423 2.09098 A39 0.83794 0.00300 -0.01913 0.00546 -0.01382 0.82412 A40 0.85898 0.00033 -0.01169 -0.00588 -0.01831 0.84067 A41 0.74827 0.00121 -0.00768 -0.00096 -0.00921 0.73906 A42 0.85228 0.00328 -0.01991 0.00478 -0.01539 0.83689 A43 0.84552 0.00111 -0.00965 -0.00068 -0.01114 0.83437 A44 2.17416 0.00291 0.00568 0.01656 0.02157 2.19573 A45 0.74953 0.00139 -0.00641 -0.00070 -0.00804 0.74149 A46 2.10118 0.00238 0.03938 0.02097 0.06023 2.16142 A47 1.45482 -0.00036 0.02001 0.00818 0.02792 1.48274 A48 1.28288 0.00270 -0.00070 0.01965 0.01933 1.30221 A49 1.36863 0.00176 0.01704 0.01729 0.03450 1.40313 A50 1.99303 0.00259 -0.00087 0.01423 0.01264 2.00567 A51 2.11407 0.00055 -0.00320 0.00438 -0.00393 2.11014 A52 2.14338 -0.00434 0.01230 -0.02249 -0.01456 2.12881 A53 2.01210 0.00311 -0.01711 0.00961 -0.00984 2.00226 A54 0.92474 0.00383 -0.02880 0.00936 -0.01951 0.90522 A55 1.03163 0.00233 -0.02467 0.00213 -0.02250 1.00912 A56 1.81278 0.00022 -0.05266 -0.01451 -0.06737 1.74541 A57 1.77548 0.00083 0.01061 0.00912 0.01912 1.79461 A58 0.80315 -0.00012 -0.02175 -0.00912 -0.02998 0.77317 A59 0.80061 0.00061 -0.02536 -0.00808 -0.03205 0.76856 A60 2.06258 0.00136 -0.00945 0.00476 -0.00441 2.05818 A61 1.03463 0.00211 -0.02309 0.00217 -0.02123 1.01340 A62 0.95593 0.00163 -0.01729 0.00250 -0.01541 0.94053 A63 1.99527 -0.00128 -0.05128 -0.02305 -0.07467 1.92060 A64 1.37822 0.00177 0.01348 0.01719 0.02987 1.40809 A65 1.76334 0.00071 -0.04081 -0.00940 -0.05065 1.71269 A66 1.84204 0.00055 0.00554 0.00532 0.01018 1.85222 A67 1.99085 -0.00079 -0.04580 -0.02067 -0.06645 1.92440 A68 1.44836 0.00117 0.01191 0.01231 0.02319 1.47155 A69 2.15696 0.00008 -0.00723 0.00231 -0.01359 2.14337 A70 2.05935 -0.00049 0.00088 -0.00600 -0.00608 2.05327 A71 2.05244 0.00002 -0.00215 -0.00222 -0.00528 2.04716 A72 0.79192 0.00128 -0.02390 -0.00293 -0.02727 0.76465 A73 0.86802 0.00218 -0.02062 0.00061 -0.01975 0.84826 A74 0.84691 0.00044 -0.00863 -0.00192 -0.01171 0.83520 A75 2.12454 0.00278 0.01119 0.02043 0.03063 2.15517 A76 0.73218 0.00103 -0.00318 0.00064 -0.00325 0.72893 A77 0.92266 0.00151 -0.02270 -0.00418 -0.02648 0.89619 A78 2.09348 0.00156 0.03397 0.01721 0.05147 2.14495 A79 1.32691 0.00066 0.02806 0.01897 0.04614 1.37305 A80 1.39109 0.00216 -0.01531 0.00842 -0.00637 1.38472 A81 1.17231 0.00013 -0.01509 -0.00760 -0.02325 1.14905 A82 1.36629 0.00215 0.02258 0.02062 0.04322 1.40952 A83 2.03842 0.00151 -0.01069 0.00555 -0.00577 2.03265 A84 1.58361 -0.00022 0.03054 0.00634 0.03738 1.62099 A85 2.24652 0.00218 0.00480 0.01465 0.01891 2.26543 A86 0.99239 -0.00029 0.00710 0.00629 0.01339 1.00578 A87 2.13006 -0.00002 0.00401 0.00320 0.00257 2.13262 A88 2.13182 -0.00316 0.00741 -0.01705 -0.01247 2.11935 A89 2.01231 0.00269 -0.01672 0.00771 -0.00980 2.00251 D1 -3.09089 0.00020 0.02234 0.00452 0.02585 -3.06504 D2 -0.16086 -0.00262 -0.07109 -0.03566 -0.10635 -0.26721 D3 -2.07022 -0.00383 -0.03472 -0.03562 -0.07243 -2.14266 D4 -1.72863 -0.00360 -0.04566 -0.03773 -0.08348 -1.81211 D5 0.19942 0.00411 0.08860 0.05578 0.14439 0.34381 D6 3.12946 0.00129 -0.00483 0.01560 0.01219 -3.14154 D7 1.22009 0.00008 0.03154 0.01564 0.04611 1.26620 D8 1.56168 0.00031 0.02061 0.01353 0.03507 1.59675 D9 -1.54978 0.00228 0.08083 0.04119 0.12225 -1.42753 D10 1.38026 -0.00053 -0.01260 0.00101 -0.00996 1.37030 D11 -0.52911 -0.00174 0.02377 0.00106 0.02397 -0.50514 D12 -0.18752 -0.00152 0.01284 -0.00106 0.01292 -0.17460 D13 2.55355 -0.00085 0.01188 -0.00801 0.00555 2.55910 D14 3.01376 -0.00228 0.01102 -0.01706 -0.00376 3.01000 D15 2.16446 -0.00040 0.02619 0.00131 0.02832 2.19278 D16 -1.97156 -0.00051 0.00948 -0.00734 0.00272 -1.96884 D17 3.01966 -0.00022 0.00869 0.00129 0.01110 3.03076 D18 -2.80332 -0.00164 0.00783 -0.00776 0.00180 -2.80152 D19 2.63057 0.00023 0.02300 0.01061 0.03388 2.66445 D20 -1.50545 0.00013 0.00628 0.00196 0.00828 -1.49717 D21 2.00196 -0.00002 0.00392 0.00397 0.00930 2.01126 D22 2.46216 -0.00145 0.00306 -0.00508 -0.00001 2.46216 D23 1.61287 0.00043 0.01822 0.01329 0.03208 1.64494 D24 -2.52315 0.00033 0.00151 0.00464 0.00648 -2.51667 D25 3.08825 -0.00024 -0.02370 -0.00646 -0.02976 3.05849 D26 -0.22049 -0.00434 -0.09775 -0.06242 -0.15973 -0.38023 D27 1.43446 -0.00257 -0.08052 -0.04188 -0.12270 1.31176 D28 0.15899 0.00276 0.07018 0.03442 0.10454 0.26353 D29 3.13343 -0.00134 -0.00386 -0.02153 -0.02543 3.10800 D30 -1.49480 0.00043 0.01337 -0.00100 0.01160 -1.48319 D31 1.99574 0.00341 0.04348 0.03667 0.08103 2.07677 D32 -1.31301 -0.00070 -0.03057 -0.01929 -0.04894 -1.36195 D33 0.34195 0.00107 -0.01333 0.00125 -0.01190 0.33004 D34 1.60492 0.00380 0.06061 0.04508 0.10301 1.70793 D35 -1.70383 -0.00031 -0.01344 -0.01088 -0.02696 -1.73079 D36 -0.04887 0.00146 0.00380 0.00966 0.01007 -0.03880 D37 -2.63626 -0.00033 -0.02832 -0.01142 -0.03927 -2.67554 D38 -1.61737 -0.00053 -0.02294 -0.01448 -0.03750 -1.65486 D39 -1.97504 -0.00061 -0.03359 -0.01759 -0.05150 -2.02655 D40 1.52244 0.00045 -0.00206 -0.00252 -0.00450 1.51794 D41 2.54134 0.00025 0.00332 -0.00558 -0.00273 2.53861 D42 2.18366 0.00017 -0.00733 -0.00868 -0.01673 2.16693 D43 3.10147 0.00052 -0.00221 0.00315 0.00049 3.10196 D44 -2.16282 0.00032 0.00318 0.00008 0.00226 -2.16055 D45 -2.52050 0.00024 -0.00748 -0.00302 -0.01174 -2.53224 D46 2.62868 0.00211 -0.00074 0.01266 0.01070 2.63938 D47 -2.63561 0.00191 0.00464 0.00959 0.01247 -2.62314 D48 -2.99329 0.00183 -0.00601 0.00649 -0.00153 -2.99482 D49 -2.44410 0.00189 0.00677 0.01221 0.01871 -2.42538 D50 2.44999 -0.00034 -0.00245 -0.00566 -0.00820 2.44179 D51 -3.05567 0.00073 -0.00216 -0.00143 -0.00373 -3.05940 D52 3.04199 0.00036 0.00357 0.00688 0.01036 3.05235 D53 1.65289 -0.00187 -0.00565 -0.01100 -0.01656 1.63633 D54 2.43042 -0.00080 -0.00537 -0.00676 -0.01208 2.41833 D55 -1.80353 0.00207 0.01158 0.01876 0.03044 -1.77309 D56 3.09055 -0.00017 0.00237 0.00089 0.00353 3.09408 D57 -2.41511 0.00091 0.00265 0.00512 0.00800 -2.40711 D58 2.61434 0.00064 0.02129 0.01183 0.03382 2.64817 D59 1.62844 0.00047 0.01192 0.01042 0.02324 1.65168 D60 2.15371 0.00041 0.02558 0.01050 0.03682 2.19053 D61 3.02036 -0.00031 0.00815 0.00245 0.01176 3.03212 D62 2.03446 -0.00049 -0.00121 0.00104 0.00118 2.03564 D63 2.55973 -0.00055 0.01245 0.00113 0.01476 2.57449 D64 -2.80742 -0.00164 0.00854 -0.00421 0.00597 -2.80145 D65 2.48987 -0.00181 -0.00082 -0.00562 -0.00461 2.48525 D66 3.01513 -0.00188 0.01284 -0.00554 0.00897 3.02410 D67 0.96185 -0.00329 0.00003 -0.01723 -0.01536 0.94648 D68 -0.90129 0.00322 -0.00882 0.00885 -0.00145 -0.90274 D69 -2.53517 0.00100 -0.00091 0.00520 0.00336 -2.53181 D70 -2.99726 0.00248 -0.00302 0.01460 0.01003 -2.98723 D71 -2.01444 0.00002 -0.02307 -0.00931 -0.03327 -2.04771 D72 2.12265 -0.00056 -0.00351 -0.00472 -0.00889 2.11376 D73 3.10162 0.00103 -0.00204 0.00474 0.00226 3.10388 D74 2.63954 0.00252 -0.00415 0.01414 0.00892 2.64846 D75 -2.66083 0.00005 -0.02420 -0.00977 -0.03437 -2.69520 D76 1.47626 -0.00052 -0.00464 -0.00517 -0.00999 1.46627 D77 -2.16433 0.00120 0.00175 0.00397 0.00527 -2.15906 D78 -2.62642 0.00269 -0.00036 0.01337 0.01194 -2.61448 D79 -1.64360 0.00022 -0.02041 -0.01054 -0.03136 -1.67496 D80 2.49349 -0.00035 -0.00085 -0.00595 -0.00698 2.48651 D81 1.89395 0.00355 0.00651 0.02148 0.02579 1.91975 D82 -1.90466 -0.00294 -0.01128 -0.01406 -0.02405 -1.92870 D83 0.31658 0.00136 -0.01417 -0.00170 -0.01511 0.30147 D84 -0.05822 0.00169 -0.00163 0.00563 0.00194 -0.05628 D85 1.32380 -0.00204 -0.07372 -0.03846 -0.11190 1.21190 D86 -1.63139 0.00044 0.00869 -0.00034 0.00789 -1.62350 D87 2.08612 0.00302 0.03824 0.02808 0.06775 2.15387 D88 1.71132 0.00335 0.05078 0.03541 0.08480 1.79612 D89 3.09334 -0.00039 -0.02131 -0.00868 -0.02905 3.06430 D90 0.13815 0.00210 0.06111 0.02944 0.09075 0.22890 D91 -1.24060 -0.00122 -0.04384 -0.02805 -0.07061 -1.31121 D92 -1.61540 -0.00090 -0.03129 -0.02072 -0.05356 -1.66896 D93 -0.23338 -0.00463 -0.10339 -0.06481 -0.16741 -0.40078 D94 3.09462 -0.00215 -0.02097 -0.02669 -0.04761 3.04700 D95 -0.52177 -0.00144 0.02344 0.00764 0.03145 -0.49033 D96 0.28836 -0.00053 0.00048 -0.00184 -0.00069 0.28768 D97 -2.12441 -0.00331 -0.03589 -0.03044 -0.06780 -2.19221 D98 1.16770 0.00051 0.03098 0.01992 0.05028 1.21799 D99 -0.18203 -0.00131 0.01365 0.00443 0.02000 -0.16203 D100 0.62811 -0.00040 -0.00931 -0.00505 -0.01213 0.61598 D101 -1.78467 -0.00318 -0.04568 -0.03365 -0.07924 -1.86391 D102 1.50744 0.00064 0.02119 0.01671 0.03884 1.54629 D103 -1.48449 0.00223 0.08320 0.04525 0.12853 -1.35596 D104 -0.67435 0.00314 0.06023 0.03577 0.09640 -0.57795 D105 -3.08712 0.00035 0.02387 0.00717 0.02929 -3.05783 D106 0.20499 0.00418 0.09074 0.05752 0.14737 0.35236 D107 1.47139 -0.00029 0.00119 0.00689 0.00906 1.48045 D108 2.28153 0.00062 -0.02178 -0.00259 -0.02308 2.25845 D109 -0.13124 -0.00217 -0.05815 -0.03119 -0.09019 -0.22143 D110 -3.12232 0.00165 0.00873 0.01917 0.02789 -3.09442 Item Value Threshold Converged? Maximum Force 0.013721 0.000450 NO RMS Force 0.002721 0.000300 NO Maximum Displacement 0.113472 0.001800 NO RMS Displacement 0.025986 0.001200 NO Predicted change in Energy=-1.305848D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.413862 -0.718316 2.253226 2 6 0 -1.375465 -0.230898 1.416903 3 1 0 -0.598563 -1.538956 2.916828 4 1 0 0.483027 -0.160806 2.462482 5 6 0 -1.147174 0.757521 0.497073 6 1 0 -2.237375 -0.854859 1.265609 7 1 0 -1.910843 1.057516 -0.190669 8 1 0 -0.324397 1.438054 0.599150 9 6 0 -0.157818 -0.495273 -1.009853 10 6 0 0.776594 -1.088693 -0.199293 11 1 0 0.113292 0.307848 -1.666455 12 1 0 -1.091619 -0.970810 -1.243827 13 6 0 0.458313 -2.053284 0.714228 14 1 0 1.724311 -0.591543 -0.082391 15 1 0 1.181321 -2.456325 1.393746 16 1 0 -0.450607 -2.621017 0.635988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364439 0.000000 3 H 1.071416 2.136438 0.000000 4 H 1.076576 2.133575 1.809852 0.000000 5 C 2.408301 1.369371 3.380827 2.713616 0.000000 6 H 2.078276 1.074758 2.424916 3.052016 2.092595 7 H 3.371521 2.128598 4.256793 3.775465 1.070596 8 H 2.719173 2.135150 3.782775 2.584626 1.072617 9 C 3.280700 2.727949 4.086852 3.546782 2.195255 10 C 2.751221 2.824759 3.435695 2.834114 2.755779 11 H 4.085928 3.466085 4.992385 4.171866 2.543980 12 H 3.571063 2.776243 4.228113 4.107596 2.453762 13 C 2.216155 2.679102 2.496591 2.576524 3.244283 14 H 3.169063 3.462161 3.910070 2.864036 3.225086 15 H 2.510775 3.389723 2.515816 2.626637 4.068749 16 H 2.497414 2.679153 2.528829 3.203185 3.452393 6 7 8 9 10 6 H 0.000000 7 H 2.425809 0.000000 8 H 3.059592 1.812577 0.000000 9 C 3.103480 2.480991 2.520792 0.000000 10 C 3.359260 3.439275 2.869520 1.371963 0.000000 11 H 3.933767 2.614779 2.569417 1.072208 2.131400 12 H 2.761063 2.427834 3.128550 1.073715 2.143635 13 C 3.001163 4.013579 3.579849 2.404054 1.366111 14 H 4.193017 3.993177 2.963269 2.100443 1.076565 15 H 3.777380 4.941552 4.250266 3.378803 2.138222 16 H 2.590034 4.043174 4.061199 2.704313 2.133479 11 12 13 14 15 11 H 0.000000 12 H 1.807040 0.000000 13 C 3.370703 2.721768 0.000000 14 H 2.431778 3.069567 2.091421 0.000000 15 H 4.259833 3.785473 1.070947 2.439515 0.000000 16 H 3.767954 2.582205 1.074513 3.060245 1.806796 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.227156 1.060454 0.286847 2 6 0 1.347461 -0.148151 -0.334840 3 1 0 1.503410 1.977845 -0.192746 4 1 0 1.084202 1.132149 1.351478 5 6 0 0.923392 -1.327585 0.216771 6 1 0 1.487565 -0.125029 -1.400177 7 1 0 0.968506 -2.242743 -0.336969 8 1 0 0.791109 -1.434690 1.275798 9 6 0 -1.215632 -1.073218 -0.206337 10 6 0 -1.379767 0.181892 0.322852 11 1 0 -1.542438 -1.943284 0.328277 12 1 0 -1.038537 -1.229935 -1.253687 13 6 0 -0.900206 1.308841 -0.282347 14 1 0 -1.641993 0.254428 1.364470 15 1 0 -0.967581 2.274804 0.175150 16 1 0 -0.658662 1.323057 -1.329263 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5553289 3.8299555 2.4099356 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 230.1228177737 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) = -231.607255795 A.U. after 14 cycles Convg = 0.4561D-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 0.014975006 -0.013158619 -0.007619340 2 6 -0.013924513 0.001416634 0.008683201 3 1 -0.004826060 0.002311602 0.003508138 4 1 -0.003809288 0.001467827 0.000350319 5 6 0.011379314 -0.006544612 -0.021567528 6 1 -0.005695009 0.003748191 0.003786602 7 1 -0.004266742 0.004014243 0.003492435 8 1 -0.001860820 0.001955061 0.004202382 9 6 -0.014375081 0.016845432 0.009135620 10 6 0.012953577 -0.003160805 -0.005467274 11 1 0.002611750 -0.001677322 -0.002923798 12 1 0.004416041 -0.005215112 -0.002593230 13 6 -0.007203468 0.004706878 0.019198121 14 1 0.001499521 -0.002237206 -0.003440312 15 1 0.004947153 -0.002813224 -0.004099856 16 1 0.003178618 -0.001658968 -0.004645481 ------------------------------------------------------------------- Cartesian Forces: Max 0.021567528 RMS 0.007843166 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005805171 RMS 0.001327376 Search for a local minimum. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.52D-02 DEPred=-1.31D-02 R= 1.17D+00 SS= 1.41D+00 RLast= 8.63D-01 DXNew= 8.4853D-01 2.5904D+00 Trust test= 1.17D+00 RLast= 8.63D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01384 0.01946 0.01997 0.02785 0.03032 Eigenvalues --- 0.03628 0.03944 0.04046 0.04081 0.04351 Eigenvalues --- 0.04567 0.04945 0.05092 0.05174 0.05375 Eigenvalues --- 0.05868 0.06096 0.06348 0.06648 0.06930 Eigenvalues --- 0.07500 0.07749 0.09368 0.09657 0.10110 Eigenvalues --- 0.10833 0.24873 0.25642 0.26157 0.26403 Eigenvalues --- 0.27395 0.28291 0.28860 0.29545 0.31049 Eigenvalues --- 0.32196 0.32555 0.33639 0.35999 0.36683 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.97547002D-03 EMin= 1.38443149D-02 Quartic linear search produced a step of 0.81397. Iteration 1 RMS(Cart)= 0.02514933 RMS(Int)= 0.00273220 Iteration 2 RMS(Cart)= 0.00139949 RMS(Int)= 0.00169079 Iteration 3 RMS(Cart)= 0.00000166 RMS(Int)= 0.00169078 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00169078 Iteration 1 RMS(Cart)= 0.00002947 RMS(Int)= 0.00011640 Iteration 2 RMS(Cart)= 0.00002350 RMS(Int)= 0.00012544 Iteration 3 RMS(Cart)= 0.00001875 RMS(Int)= 0.00014358 Iteration 4 RMS(Cart)= 0.00001495 RMS(Int)= 0.00016278 Iteration 5 RMS(Cart)= 0.00001193 RMS(Int)= 0.00018017 Iteration 6 RMS(Cart)= 0.00000952 RMS(Int)= 0.00019500 Iteration 7 RMS(Cart)= 0.00000760 RMS(Int)= 0.00020732 Iteration 8 RMS(Cart)= 0.00000606 RMS(Int)= 0.00021739 Iteration 9 RMS(Cart)= 0.00000484 RMS(Int)= 0.00022557 Iteration 10 RMS(Cart)= 0.00000386 RMS(Int)= 0.00023218 Iteration 11 RMS(Cart)= 0.00000308 RMS(Int)= 0.00023750 Iteration 12 RMS(Cart)= 0.00000246 RMS(Int)= 0.00024177 Iteration 13 RMS(Cart)= 0.00000197 RMS(Int)= 0.00024520 Iteration 14 RMS(Cart)= 0.00000157 RMS(Int)= 0.00024794 Iteration 15 RMS(Cart)= 0.00000125 RMS(Int)= 0.00025014 Iteration 16 RMS(Cart)= 0.00000100 RMS(Int)= 0.00025190 Iteration 17 RMS(Cart)= 0.00000080 RMS(Int)= 0.00025331 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57842 0.00418 0.02290 -0.00405 0.02111 2.59952 R2 2.02468 0.00120 0.00610 0.00000 0.00590 2.03059 R3 2.03443 -0.00097 -0.00798 0.00124 -0.00718 2.02725 R4 5.19905 0.00090 0.11270 -0.00723 0.10537 5.30442 R5 4.18793 -0.00289 0.00000 0.00000 -0.00007 4.18785 R6 4.74468 0.00017 0.07314 0.02426 0.09692 4.84160 R7 4.71943 -0.00056 -0.01648 0.02319 0.00539 4.72482 R8 2.58774 0.00581 0.02883 -0.00556 0.02336 2.61109 R9 2.03100 0.00009 0.00777 -0.00104 0.00704 2.03804 R10 5.15508 0.00150 0.11399 -0.00097 0.11233 5.26741 R11 5.33802 0.00261 0.24269 0.00675 0.25170 5.58972 R12 5.24634 0.00161 0.12601 0.01725 0.14687 5.39321 R13 5.06277 0.00119 0.14551 0.00571 0.15166 5.21443 R14 5.06286 0.00128 0.13370 0.02143 0.15876 5.22163 R15 4.71787 0.00001 0.06549 0.02479 0.09055 4.80842 R16 5.35570 0.00021 0.08792 0.00191 0.09237 5.44807 R17 4.86893 -0.00151 -0.03549 0.01179 -0.02434 4.84459 R18 2.02313 0.00183 0.00924 -0.00134 0.00799 2.03113 R19 2.02695 0.00029 -0.00553 0.00511 -0.00157 2.02538 R20 4.14843 -0.00367 -0.00001 0.00000 -0.00005 4.14838 R21 5.20767 0.00116 0.13204 -0.00479 0.12701 5.33468 R22 4.80743 -0.00104 0.04972 0.01543 0.06510 4.87252 R23 4.63694 -0.00056 0.01705 0.03268 0.04939 4.68633 R24 5.67138 0.00336 0.15926 0.05849 0.21707 5.88844 R25 4.68839 0.00001 0.08138 0.02840 0.11028 4.79868 R26 4.76361 -0.00106 -0.00383 0.02478 0.02024 4.78385 R27 5.42261 0.00135 0.13007 0.01049 0.14263 5.56523 R28 2.59263 0.00513 0.02811 -0.00528 0.02371 2.61634 R29 2.02618 0.00160 0.00794 -0.00238 0.00551 2.03169 R30 2.02903 -0.00065 -0.00625 0.00411 -0.00320 2.02583 R31 2.58158 0.00455 0.02436 -0.00701 0.01760 2.59918 R32 2.03441 -0.00009 0.00315 -0.00313 0.00002 2.03443 R33 2.02380 0.00156 0.00955 -0.00281 0.00679 2.03059 R34 2.03054 -0.00073 -0.00785 0.00528 -0.00414 2.02640 A1 2.13147 -0.00095 -0.00345 -0.01605 -0.02588 2.10560 A2 2.11914 -0.00141 -0.00804 -0.00094 -0.01174 2.10741 A3 2.07741 0.00094 0.05599 0.00046 0.05670 2.13412 A4 2.00410 0.00168 -0.00456 0.01085 0.00436 2.00846 A5 2.12187 0.00203 0.02494 0.01331 0.03811 2.15998 A6 1.36060 0.00129 0.03431 0.02204 0.05652 1.41712 A7 1.38472 0.00139 0.03088 0.01072 0.04345 1.42817 A8 1.46632 0.00103 -0.01311 0.00521 -0.00742 1.45890 A9 2.13254 0.00091 -0.01827 0.00542 -0.01328 2.11926 A10 0.83220 0.00090 -0.01042 -0.00598 -0.01701 0.81519 A11 0.83192 0.00035 -0.01016 -0.00220 -0.01387 0.81805 A12 0.73816 0.00058 -0.00618 -0.00058 -0.00778 0.73039 A13 2.15566 -0.00038 -0.00879 -0.00893 -0.02617 2.12949 A14 2.03094 0.00001 -0.01193 0.01751 0.00523 2.03617 A15 1.76815 -0.00008 -0.05519 -0.00623 -0.06185 1.70629 A16 2.00444 -0.00099 -0.07183 -0.01033 -0.08206 1.92238 A17 2.04675 0.00026 -0.00469 -0.00174 -0.00673 2.04002 A18 1.77287 -0.00021 -0.05112 -0.00579 -0.05655 1.71632 A19 1.97207 -0.00092 -0.06127 -0.00743 -0.06857 1.90351 A20 1.74819 0.00145 0.00925 0.01874 0.02719 1.77539 A21 1.93278 0.00171 -0.00642 0.02766 0.02071 1.95349 A22 1.36163 0.00150 0.01884 0.01623 0.03487 1.39649 A23 1.28479 0.00143 0.02428 0.02960 0.05265 1.33744 A24 0.92132 0.00151 -0.01857 -0.00421 -0.02342 0.89790 A25 1.04738 0.00074 -0.02378 -0.00745 -0.03180 1.01559 A26 0.78530 -0.00002 -0.02881 -0.00374 -0.03230 0.75301 A27 0.79445 0.00006 -0.03204 -0.00346 -0.03457 0.75988 A28 1.04415 0.00049 -0.02488 -0.00866 -0.03379 1.01036 A29 0.98555 -0.00003 -0.02163 -0.01324 -0.03552 0.95003 A30 2.11163 -0.00036 -0.00559 -0.01028 -0.02260 2.08902 A31 2.11989 -0.00172 -0.00859 -0.00269 -0.01491 2.10498 A32 2.12501 0.00099 0.04280 -0.00122 0.04131 2.16632 A33 2.01586 0.00121 -0.00582 0.00461 -0.00469 2.01116 A34 2.12158 0.00231 0.03050 0.01576 0.04634 2.16792 A35 1.42693 0.00112 0.03712 0.01809 0.05617 1.48311 A36 1.32612 0.00204 0.04373 0.01893 0.06418 1.39030 A37 1.38271 0.00135 0.00484 0.01414 0.01935 1.40206 A38 2.09098 0.00151 -0.00344 0.01177 0.00778 2.09876 A39 0.82412 0.00117 -0.01125 -0.00431 -0.01643 0.80769 A40 0.84067 0.00024 -0.01491 -0.00364 -0.01984 0.82083 A41 0.73906 0.00075 -0.00750 -0.00122 -0.00968 0.72939 A42 0.83689 0.00126 -0.01252 -0.00579 -0.01925 0.81764 A43 0.83437 0.00071 -0.00907 -0.00249 -0.01285 0.82152 A44 2.19573 0.00192 0.01756 0.00850 0.02543 2.22116 A45 0.74149 0.00079 -0.00654 -0.00250 -0.01035 0.73114 A46 2.16142 0.00098 0.04903 -0.00411 0.04447 2.20589 A47 1.48274 0.00063 0.02272 0.01246 0.03564 1.51838 A48 1.30221 0.00200 0.01574 0.02023 0.03705 1.33926 A49 1.40313 0.00120 0.02808 0.01080 0.03953 1.44266 A50 2.00567 0.00216 0.01029 0.01674 0.02704 2.03271 A51 2.11014 -0.00034 -0.00320 -0.00925 -0.01791 2.09223 A52 2.12881 -0.00234 -0.01186 -0.00724 -0.02456 2.10425 A53 2.00226 0.00175 -0.00801 0.00894 -0.00277 1.99948 A54 0.90522 0.00159 -0.01588 -0.00302 -0.01985 0.88538 A55 1.00912 0.00093 -0.01832 -0.00554 -0.02462 0.98450 A56 1.74541 -0.00004 -0.05484 -0.00316 -0.05833 1.68708 A57 1.79461 0.00089 0.01557 0.01423 0.02935 1.82395 A58 0.77317 0.00007 -0.02440 -0.00139 -0.02574 0.74743 A59 0.76856 0.00043 -0.02608 -0.00206 -0.02778 0.74079 A60 2.05818 0.00122 -0.00359 0.01433 0.01043 2.06860 A61 1.01340 0.00087 -0.01728 -0.00476 -0.02307 0.99033 A62 0.94053 0.00042 -0.01254 -0.00842 -0.02222 0.91830 A63 1.92060 -0.00067 -0.06078 -0.00346 -0.06480 1.85581 A64 1.40809 0.00114 0.02432 0.01405 0.03779 1.44588 A65 1.71269 0.00025 -0.04123 -0.00094 -0.04285 1.66984 A66 1.85222 0.00076 0.00828 0.01035 0.01823 1.87045 A67 1.92440 -0.00032 -0.05409 -0.00312 -0.05756 1.86684 A68 1.47155 0.00074 0.01887 0.00940 0.02781 1.49936 A69 2.14337 -0.00033 -0.01106 -0.00522 -0.02352 2.11985 A70 2.05327 -0.00006 -0.00495 0.00267 -0.00241 2.05086 A71 2.04716 0.00027 -0.00430 0.00694 0.00227 2.04943 A72 0.76465 0.00038 -0.02219 -0.00549 -0.02841 0.73625 A73 0.84826 0.00072 -0.01608 -0.00730 -0.02388 0.82439 A74 0.83520 0.00031 -0.00954 -0.00232 -0.01349 0.82171 A75 2.15517 0.00194 0.02493 0.01274 0.03691 2.19208 A76 0.72893 0.00059 -0.00265 0.00008 -0.00381 0.72512 A77 0.89619 0.00030 -0.02155 -0.00957 -0.03101 0.86518 A78 2.14495 0.00060 0.04189 -0.00406 0.03755 2.18250 A79 1.37305 0.00131 0.03756 0.02221 0.05958 1.43263 A80 1.38472 0.00136 -0.00518 0.00931 0.00510 1.38982 A81 1.14905 0.00000 -0.01893 -0.00705 -0.02684 1.12221 A82 1.40952 0.00145 0.03518 0.01149 0.04746 1.45698 A83 2.03265 0.00131 -0.00469 0.01061 0.00547 2.03812 A84 1.62099 0.00007 0.03042 -0.00014 0.03083 1.65181 A85 2.26543 0.00163 0.01539 0.01333 0.02860 2.29403 A86 1.00578 0.00038 0.01090 0.01283 0.02438 1.03016 A87 2.13262 -0.00079 0.00209 -0.01315 -0.01627 2.11635 A88 2.11935 -0.00147 -0.01015 -0.00417 -0.01791 2.10145 A89 2.00251 0.00158 -0.00798 0.01144 0.00147 2.00397 D1 -3.06504 -0.00054 0.02104 -0.01406 0.00594 -3.05911 D2 -0.26721 -0.00087 -0.08657 0.00880 -0.07621 -0.34342 D3 -2.14266 -0.00253 -0.05896 -0.01597 -0.07406 -2.21672 D4 -1.81211 -0.00219 -0.06795 -0.01362 -0.07960 -1.89171 D5 0.34381 0.00234 0.11753 0.01259 0.12701 0.47082 D6 -3.14154 0.00202 0.00992 0.03545 0.04487 -3.09668 D7 1.26620 0.00036 0.03753 0.01068 0.04701 1.31321 D8 1.59675 0.00069 0.02854 0.01303 0.04147 1.63822 D9 -1.42753 0.00122 0.09950 0.00582 0.10368 -1.32385 D10 1.37030 0.00090 -0.00810 0.02868 0.02153 1.39183 D11 -0.50514 -0.00076 0.01951 0.00390 0.02368 -0.48147 D12 -0.17460 -0.00043 0.01052 0.00626 0.01814 -0.15646 D13 2.55910 -0.00084 0.00451 -0.01128 -0.00510 2.55400 D14 3.01000 -0.00107 -0.00306 -0.00843 -0.00928 3.00072 D15 2.19278 -0.00064 0.02305 -0.01574 0.00879 2.20157 D16 -1.96884 -0.00041 0.00222 -0.00911 -0.00621 -1.97505 D17 3.03076 -0.00013 0.00904 0.00253 0.01257 3.04334 D18 -2.80152 -0.00036 0.00146 0.00539 0.00840 -2.79313 D19 2.66445 0.00007 0.02758 -0.00193 0.02647 2.69091 D20 -1.49717 0.00030 0.00674 0.00471 0.01146 -1.48571 D21 2.01126 -0.00033 0.00757 -0.00080 0.00790 2.01916 D22 2.46216 -0.00056 0.00000 0.00205 0.00373 2.46589 D23 1.64494 -0.00013 0.02611 -0.00526 0.02180 1.66674 D24 -2.51667 0.00010 0.00527 0.00137 0.00680 -2.50988 D25 3.05849 0.00077 -0.02423 0.01665 -0.00627 3.05222 D26 -0.38023 -0.00256 -0.13002 -0.01643 -0.14281 -0.52303 D27 1.31176 -0.00123 -0.09987 0.00014 -0.09811 1.21365 D28 0.26353 0.00114 0.08509 -0.00987 0.07388 0.33742 D29 3.10800 -0.00219 -0.02070 -0.04295 -0.06265 3.04535 D30 -1.48319 -0.00086 0.00945 -0.02638 -0.01796 -1.50115 D31 2.07677 0.00255 0.06596 0.02117 0.08601 2.16278 D32 -1.36195 -0.00078 -0.03983 -0.01191 -0.05052 -1.41247 D33 0.33004 0.00055 -0.00969 0.00466 -0.00583 0.32421 D34 1.70793 0.00249 0.08385 0.02102 0.10101 1.80894 D35 -1.73079 -0.00084 -0.02194 -0.01206 -0.03553 -1.76632 D36 -0.03880 0.00049 0.00820 0.00451 0.00917 -0.02963 D37 -2.67554 0.00014 -0.03197 0.00522 -0.02677 -2.70231 D38 -1.65486 0.00028 -0.03052 0.00583 -0.02529 -1.68015 D39 -2.02655 0.00016 -0.04192 0.00475 -0.03807 -2.06462 D40 1.51794 -0.00033 -0.00366 -0.01773 -0.02092 1.49702 D41 2.53861 -0.00019 -0.00222 -0.01712 -0.01943 2.51918 D42 2.16693 -0.00031 -0.01362 -0.01820 -0.03222 2.13471 D43 3.10196 0.00038 0.00040 0.00512 0.00510 3.10705 D44 -2.16055 0.00052 0.00184 0.00572 0.00659 -2.15397 D45 -2.53224 0.00040 -0.00956 0.00464 -0.00620 -2.53844 D46 2.63938 0.00075 0.00871 0.00207 0.00968 2.64906 D47 -2.62314 0.00090 0.01015 0.00267 0.01117 -2.61196 D48 -2.99482 0.00077 -0.00125 0.00159 -0.00161 -2.99643 D49 -2.42538 0.00034 0.01523 -0.01509 -0.00023 -2.42562 D50 2.44179 0.00007 -0.00668 -0.00395 -0.01078 2.43101 D51 -3.05940 0.00009 -0.00303 -0.01471 -0.01805 -3.07745 D52 3.05235 0.00030 0.00843 0.00560 0.01387 3.06622 D53 1.63633 0.00003 -0.01348 0.01674 0.00333 1.63966 D54 2.41833 0.00005 -0.00984 0.00598 -0.00395 2.41438 D55 -1.77309 0.00021 0.02478 -0.01006 0.01474 -1.75835 D56 3.09408 -0.00006 0.00287 0.00108 0.00420 3.09827 D57 -2.40711 -0.00003 0.00651 -0.00967 -0.00308 -2.41019 D58 2.64817 0.00018 0.02753 -0.00121 0.02739 2.67556 D59 1.65168 -0.00014 0.01891 -0.00611 0.01410 1.66578 D60 2.19053 -0.00034 0.02997 -0.01343 0.01782 2.20835 D61 3.03212 -0.00015 0.00958 0.00343 0.01387 3.04600 D62 2.03564 -0.00048 0.00096 -0.00148 0.00058 2.03622 D63 2.57449 -0.00068 0.01202 -0.00880 0.00430 2.57879 D64 -2.80145 -0.00038 0.00486 0.00717 0.01320 -2.78825 D65 2.48525 -0.00071 -0.00375 0.00227 -0.00009 2.48516 D66 3.02410 -0.00091 0.00731 -0.00505 0.00362 3.02773 D67 0.94648 -0.00199 -0.01251 -0.01099 -0.02134 0.92514 D68 -0.90274 0.00172 -0.00118 0.00469 0.00172 -0.90103 D69 -2.53181 0.00059 0.00274 0.00460 0.00628 -2.52553 D70 -2.98723 0.00102 0.00816 0.00233 0.00887 -2.97836 D71 -2.04771 0.00031 -0.02708 0.00564 -0.02278 -2.07048 D72 2.11376 -0.00036 -0.00724 -0.00514 -0.01300 2.10076 D73 3.10388 0.00043 0.00184 0.00378 0.00497 3.10886 D74 2.64846 0.00087 0.00726 0.00151 0.00756 2.65602 D75 -2.69520 0.00015 -0.02798 0.00482 -0.02409 -2.71929 D76 1.46627 -0.00051 -0.00813 -0.00596 -0.01431 1.45195 D77 -2.15906 0.00082 0.00429 0.00604 0.00979 -2.14927 D78 -2.61448 0.00126 0.00972 0.00377 0.01238 -2.60210 D79 -1.67496 0.00055 -0.02552 0.00708 -0.01927 -1.69422 D80 2.48651 -0.00012 -0.00568 -0.00370 -0.00949 2.47702 D81 1.91975 0.00207 0.02099 0.01299 0.03137 1.95111 D82 -1.92870 -0.00153 -0.01957 -0.00828 -0.02665 -1.95535 D83 0.30147 0.00062 -0.01230 0.00481 -0.00750 0.29397 D84 -0.05628 0.00059 0.00158 0.00462 0.00407 -0.05222 D85 1.21190 -0.00079 -0.09109 0.00668 -0.08319 1.12871 D86 -1.62350 -0.00040 0.00642 -0.01119 -0.00570 -1.62920 D87 2.15387 0.00204 0.05514 0.01152 0.06665 2.22051 D88 1.79612 0.00201 0.06902 0.01132 0.07821 1.87433 D89 3.06430 0.00063 -0.02364 0.01339 -0.00904 3.05525 D90 0.22890 0.00102 0.07386 -0.00449 0.06845 0.29735 D91 -1.31121 -0.00113 -0.05748 -0.01516 -0.06997 -1.38118 D92 -1.66896 -0.00117 -0.04360 -0.01535 -0.05840 -1.72737 D93 -0.40078 -0.00254 -0.13626 -0.01329 -0.14566 -0.54644 D94 3.04700 -0.00215 -0.03876 -0.03117 -0.06817 2.97884 D95 -0.49033 -0.00057 0.02560 0.00599 0.03278 -0.45755 D96 0.28768 -0.00046 -0.00056 -0.00445 -0.00423 0.28345 D97 -2.19221 -0.00225 -0.05518 -0.01232 -0.06717 -2.25938 D98 1.21799 0.00064 0.04093 0.01294 0.05261 1.27060 D99 -0.16203 -0.00023 0.01628 0.00790 0.02626 -0.13577 D100 0.61598 -0.00012 -0.00987 -0.00254 -0.01076 0.60522 D101 -1.86391 -0.00191 -0.06450 -0.01041 -0.07370 -1.93761 D102 1.54629 0.00098 0.03162 0.01485 0.04609 1.59237 D103 -1.35596 0.00103 0.10462 0.00315 0.10703 -1.24893 D104 -0.57795 0.00114 0.07846 -0.00730 0.07002 -0.50793 D105 -3.05783 -0.00065 0.02384 -0.01516 0.00708 -3.05076 D106 0.35236 0.00224 0.11995 0.01010 0.12686 0.47922 D107 1.48045 0.00059 0.00737 0.02027 0.02883 1.50928 D108 2.25845 0.00070 -0.01878 0.00983 -0.00818 2.25028 D109 -0.22143 -0.00109 -0.07341 0.00196 -0.07112 -0.29255 D110 -3.09442 0.00180 0.02270 0.02722 0.04867 -3.04576 Item Value Threshold Converged? Maximum Force 0.004938 0.000450 NO RMS Force 0.001139 0.000300 NO Maximum Displacement 0.129513 0.001800 NO RMS Displacement 0.026067 0.001200 NO Predicted change in Energy=-4.250116D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.429107 -0.729641 2.246837 2 6 0 -1.422516 -0.197255 1.458165 3 1 0 -0.644789 -1.524107 2.937446 4 1 0 0.460011 -0.169193 2.461810 5 6 0 -1.159865 0.756936 0.493947 6 1 0 -2.305910 -0.800222 1.319696 7 1 0 -1.948818 1.087350 -0.156922 8 1 0 -0.348970 1.447092 0.615842 9 6 0 -0.146415 -0.488788 -1.002755 10 6 0 0.820089 -1.117962 -0.236680 11 1 0 0.136105 0.291725 -1.686038 12 1 0 -1.055936 -0.996047 -1.257097 13 6 0 0.485012 -2.048919 0.718744 14 1 0 1.773568 -0.627813 -0.138485 15 1 0 1.228394 -2.474311 1.367639 16 1 0 -0.411715 -2.628685 0.620599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375608 0.000000 3 H 1.074540 2.133932 0.000000 4 H 1.072775 2.133541 1.811796 0.000000 5 C 2.411751 1.381732 3.382180 2.711863 0.000000 6 H 2.094508 1.078484 2.429083 3.058258 2.102384 7 H 3.374764 2.129721 4.253858 3.773475 1.074826 8 H 2.721164 2.136794 3.782245 2.583491 1.071786 9 C 3.270745 2.787392 4.104320 3.531729 2.195228 10 C 2.806980 2.957951 3.519360 2.882996 2.822990 11 H 4.102457 3.543221 5.028284 4.185929 2.578429 12 H 3.569516 2.853962 4.247597 4.100251 2.479901 13 C 2.216117 2.759360 2.544507 2.563645 3.260211 14 H 3.248369 3.598558 4.014118 2.949118 3.304925 15 H 2.562064 3.495784 2.622212 2.664807 4.111943 16 H 2.500265 2.763167 2.577246 3.193598 3.469611 6 7 8 9 10 6 H 0.000000 7 H 2.422982 0.000000 8 H 3.061935 1.812758 0.000000 9 C 3.186564 2.539351 2.531505 0.000000 10 C 3.506442 3.540707 2.944994 1.384508 0.000000 11 H 4.023707 2.705203 2.620844 1.075124 2.134406 12 H 2.870653 2.519557 3.158581 1.072022 2.139062 13 C 3.116029 4.065280 3.595581 2.407544 1.375424 14 H 4.335684 4.098571 3.062581 2.110125 1.076573 15 H 3.911033 5.010429 4.293097 3.383958 2.140148 16 H 2.723967 4.095869 4.076263 2.699041 2.129448 11 12 13 14 15 11 H 0.000000 12 H 1.806463 0.000000 13 C 3.373918 2.717906 0.000000 14 H 2.433466 3.064797 2.101133 0.000000 15 H 4.262510 3.780565 1.074542 2.444418 0.000000 16 H 3.761578 2.570267 1.072325 3.058620 1.808827 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.108512 1.176554 0.286676 2 6 0 1.432046 -0.018425 -0.313032 3 1 0 1.347856 2.110197 -0.188362 4 1 0 0.949247 1.233109 1.346054 5 6 0 1.053741 -1.233774 0.224551 6 1 0 1.619531 0.008035 -1.374765 7 1 0 1.254185 -2.140704 -0.316329 8 1 0 0.937942 -1.349606 1.283749 9 6 0 -1.096826 -1.186520 -0.213460 10 6 0 -1.461008 0.046718 0.299723 11 1 0 -1.378461 -2.086088 0.303601 12 1 0 -0.927690 -1.311130 -1.264695 13 6 0 -1.033893 1.219322 -0.278519 14 1 0 -1.767287 0.085279 1.331089 15 1 0 -1.249179 2.172327 0.168775 16 1 0 -0.801569 1.255338 -1.324754 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5648580 3.6700343 2.3379726 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 227.9874133218 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) = -231.612314184 A.U. after 14 cycles Convg = 0.4087D-08 -V/T = 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003954660 -0.009070852 -0.005368759 2 6 0.003224837 -0.008767326 -0.006449889 3 1 -0.001298750 0.001906752 0.001068315 4 1 -0.000364877 0.001209143 -0.000156732 5 6 0.005644535 -0.006797971 -0.014523114 6 1 -0.003133383 0.005171518 0.005240881 7 1 -0.000134468 0.001990576 0.002023621 8 1 0.000379951 0.000885459 0.001747296 9 6 -0.007375485 0.010783075 0.006620600 10 6 -0.002866159 0.007897694 0.008542658 11 1 0.000407897 -0.001300972 -0.000609818 12 1 0.000796169 -0.002684341 -0.000740084 13 6 -0.002886549 0.003420112 0.010912889 14 1 0.001600454 -0.002685832 -0.003421989 15 1 0.001431179 -0.000696084 -0.002853804 16 1 0.000619988 -0.001260952 -0.002032071 ------------------------------------------------------------------- Cartesian Forces: Max 0.014523114 RMS 0.004947324 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003343727 RMS 0.000825128 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= -5.06D-03 DEPred=-4.25D-03 R= 1.19D+00 SS= 1.41D+00 RLast= 7.93D-01 DXNew= 1.4270D+00 2.3794D+00 Trust test= 1.19D+00 RLast= 7.93D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01207 0.01888 0.01930 0.02659 0.02891 Eigenvalues --- 0.03586 0.03898 0.04039 0.04120 0.04337 Eigenvalues --- 0.04472 0.04925 0.04990 0.05253 0.05548 Eigenvalues --- 0.05919 0.06138 0.06440 0.06724 0.06993 Eigenvalues --- 0.07379 0.07771 0.09449 0.09645 0.10089 Eigenvalues --- 0.10961 0.24975 0.25833 0.26297 0.26398 Eigenvalues --- 0.27280 0.28025 0.28546 0.29248 0.30816 Eigenvalues --- 0.32176 0.32339 0.33867 0.35194 0.36602 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-9.72739704D-04 EMin= 1.20706810D-02 Quartic linear search produced a step of 0.10950. Iteration 1 RMS(Cart)= 0.00644618 RMS(Int)= 0.00013581 Iteration 2 RMS(Cart)= 0.00004520 RMS(Int)= 0.00012360 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012360 Iteration 1 RMS(Cart)= 0.00000333 RMS(Int)= 0.00001313 Iteration 2 RMS(Cart)= 0.00000265 RMS(Int)= 0.00001415 Iteration 3 RMS(Cart)= 0.00000211 RMS(Int)= 0.00001620 Iteration 4 RMS(Cart)= 0.00000169 RMS(Int)= 0.00001837 Iteration 5 RMS(Cart)= 0.00000134 RMS(Int)= 0.00002033 Iteration 6 RMS(Cart)= 0.00000107 RMS(Int)= 0.00002200 Iteration 7 RMS(Cart)= 0.00000085 RMS(Int)= 0.00002338 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59952 0.00106 0.00231 0.00062 0.00306 2.60258 R2 2.03059 -0.00005 0.00065 -0.00037 0.00028 2.03087 R3 2.02725 0.00083 -0.00079 0.00188 0.00110 2.02835 R4 5.30442 -0.00135 0.01154 -0.00756 0.00397 5.30839 R5 4.18785 -0.00226 -0.00001 0.00000 0.00000 4.18786 R6 4.84160 -0.00052 0.01061 0.01532 0.02593 4.86753 R7 4.72482 -0.00033 0.00059 0.01202 0.01254 4.73735 R8 2.61109 0.00300 0.00256 0.00545 0.00799 2.61909 R9 2.03804 -0.00116 0.00077 -0.00221 -0.00129 2.03675 R10 5.26741 -0.00097 0.01230 -0.00195 0.01031 5.27772 R11 5.58972 -0.00176 0.02756 -0.01614 0.01159 5.60131 R12 5.39321 0.00002 0.01608 0.00675 0.02312 5.41632 R13 5.21443 -0.00117 0.01661 -0.00141 0.01530 5.22973 R14 5.22163 -0.00019 0.01738 0.01095 0.02857 5.25020 R15 4.80842 -0.00060 0.00991 0.01460 0.02455 4.83297 R16 5.44807 -0.00102 0.01011 -0.00709 0.00320 5.45127 R17 4.84459 -0.00077 -0.00267 0.00379 0.00112 4.84570 R18 2.03113 0.00018 0.00088 -0.00048 0.00044 2.03157 R19 2.02538 0.00111 -0.00017 0.00260 0.00237 2.02776 R20 4.14838 -0.00334 -0.00001 0.00000 0.00000 4.14838 R21 5.33468 -0.00163 0.01391 -0.01105 0.00289 5.33757 R22 4.87252 -0.00169 0.00713 0.00740 0.01452 4.88704 R23 4.68633 -0.00068 0.00541 0.01783 0.02327 4.70960 R24 5.88844 0.00070 0.02377 0.03774 0.06128 5.94972 R25 4.79868 -0.00122 0.01208 0.01393 0.02600 4.82468 R26 4.78385 -0.00101 0.00222 0.01151 0.01375 4.79760 R27 5.56523 -0.00073 0.01562 -0.00875 0.00704 5.57227 R28 2.61634 0.00237 0.00260 0.00343 0.00604 2.62238 R29 2.03169 0.00041 0.00060 -0.00069 -0.00007 2.03162 R30 2.02583 0.00078 -0.00035 0.00282 0.00246 2.02828 R31 2.59918 0.00194 0.00193 0.00282 0.00471 2.60389 R32 2.03443 -0.00012 0.00000 -0.00033 -0.00032 2.03411 R33 2.03059 -0.00017 0.00074 -0.00091 -0.00014 2.03045 R34 2.02640 0.00062 -0.00045 0.00257 0.00207 2.02847 A1 2.10560 -0.00014 -0.00283 0.00128 -0.00206 2.10354 A2 2.10741 -0.00087 -0.00129 -0.00743 -0.00893 2.09848 A3 2.13412 0.00005 0.00621 -0.00285 0.00337 2.13748 A4 2.00846 0.00050 0.00048 0.00290 0.00313 2.01160 A5 2.15998 0.00142 0.00417 0.01024 0.01445 2.17443 A6 1.41712 0.00091 0.00619 0.01023 0.01647 1.43359 A7 1.42817 0.00086 0.00476 0.00869 0.01365 1.44182 A8 1.45890 0.00063 -0.00081 0.00294 0.00219 1.46109 A9 2.11926 0.00071 -0.00145 0.00116 -0.00031 2.11895 A10 0.81519 0.00048 -0.00186 -0.00038 -0.00230 0.81289 A11 0.81805 0.00046 -0.00152 0.00007 -0.00156 0.81649 A12 0.73039 0.00029 -0.00085 -0.00110 -0.00204 0.72835 A13 2.12949 0.00036 -0.00287 0.00381 0.00051 2.13000 A14 2.03617 -0.00004 0.00057 0.00567 0.00620 2.04237 A15 1.70629 0.00062 -0.00677 0.00457 -0.00226 1.70404 A16 1.92238 0.00025 -0.00899 0.00076 -0.00829 1.91408 A17 2.04002 0.00022 -0.00074 0.00115 0.00039 2.04042 A18 1.71632 0.00033 -0.00619 0.00269 -0.00350 1.71282 A19 1.90351 0.00004 -0.00751 0.00124 -0.00629 1.89721 A20 1.77539 0.00148 0.00298 0.01780 0.02073 1.79612 A21 1.95349 0.00176 0.00227 0.02421 0.02643 1.97993 A22 1.39649 0.00122 0.00382 0.01643 0.02043 1.41692 A23 1.33744 0.00114 0.00576 0.02225 0.02799 1.36543 A24 0.89790 0.00110 -0.00256 0.00264 0.00003 0.89793 A25 1.01559 0.00081 -0.00348 0.00024 -0.00330 1.01229 A26 0.75301 0.00039 -0.00354 0.00043 -0.00313 0.74988 A27 0.75988 0.00043 -0.00379 0.00075 -0.00302 0.75685 A28 1.01036 0.00066 -0.00370 -0.00043 -0.00415 1.00620 A29 0.95003 0.00027 -0.00389 -0.00321 -0.00714 0.94289 A30 2.08902 0.00010 -0.00248 0.00281 -0.00024 2.08879 A31 2.10498 -0.00114 -0.00163 -0.00721 -0.00914 2.09584 A32 2.16632 0.00022 0.00452 -0.00366 0.00084 2.16716 A33 2.01116 0.00030 -0.00051 -0.00012 -0.00102 2.01015 A34 2.16792 0.00166 0.00507 0.01115 0.01625 2.18417 A35 1.48311 0.00074 0.00615 0.00540 0.01171 1.49481 A36 1.39030 0.00118 0.00703 0.01264 0.01980 1.41010 A37 1.40206 0.00093 0.00212 0.00920 0.01138 1.41344 A38 2.09876 0.00125 0.00085 0.00611 0.00688 2.10564 A39 0.80769 0.00081 -0.00180 0.00145 -0.00042 0.80727 A40 0.82083 0.00051 -0.00217 -0.00022 -0.00250 0.81833 A41 0.72939 0.00058 -0.00106 -0.00075 -0.00188 0.72750 A42 0.81764 0.00083 -0.00211 0.00099 -0.00121 0.81643 A43 0.82152 0.00069 -0.00141 -0.00077 -0.00227 0.81926 A44 2.22116 0.00139 0.00278 0.00631 0.00907 2.23023 A45 0.73114 0.00049 -0.00113 -0.00167 -0.00289 0.72825 A46 2.20589 0.00000 0.00487 -0.00805 -0.00321 2.20267 A47 1.51838 0.00047 0.00390 0.00237 0.00639 1.52477 A48 1.33926 0.00136 0.00406 0.01394 0.01810 1.35736 A49 1.44266 0.00070 0.00433 0.00779 0.01218 1.45484 A50 2.03271 0.00159 0.00296 0.00992 0.01286 2.04557 A51 2.09223 0.00001 -0.00196 0.00090 -0.00143 2.09080 A52 2.10425 -0.00136 -0.00269 -0.00679 -0.00987 2.09438 A53 1.99948 0.00065 -0.00030 0.00307 0.00238 2.00187 A54 0.88538 0.00110 -0.00217 0.00377 0.00154 0.88691 A55 0.98450 0.00085 -0.00270 0.00194 -0.00082 0.98368 A56 1.68708 0.00046 -0.00639 0.00613 -0.00032 1.68676 A57 1.82395 0.00077 0.00321 0.01171 0.01490 1.83886 A58 0.74743 0.00033 -0.00282 0.00049 -0.00235 0.74509 A59 0.74079 0.00063 -0.00304 0.00154 -0.00153 0.73926 A60 2.06860 0.00093 0.00114 0.01192 0.01303 2.08163 A61 0.99033 0.00084 -0.00253 0.00159 -0.00101 0.98932 A62 0.91830 0.00045 -0.00243 -0.00105 -0.00357 0.91473 A63 1.85581 0.00027 -0.00710 0.00561 -0.00156 1.85425 A64 1.44588 0.00055 0.00414 0.01097 0.01509 1.46098 A65 1.66984 0.00080 -0.00469 0.00722 0.00248 1.67233 A66 1.87045 0.00059 0.00200 0.00846 0.01043 1.88088 A67 1.86684 0.00059 -0.00630 0.00520 -0.00117 1.86566 A68 1.49936 0.00030 0.00304 0.00710 0.01019 1.50955 A69 2.11985 0.00040 -0.00258 0.00434 0.00142 2.12127 A70 2.05086 -0.00014 -0.00026 0.00129 0.00103 2.05189 A71 2.04943 0.00007 0.00025 0.00241 0.00258 2.05200 A72 0.73625 -0.00015 -0.00311 -0.00502 -0.00820 0.72804 A73 0.82439 0.00033 -0.00261 -0.00049 -0.00315 0.82123 A74 0.82171 0.00032 -0.00148 -0.00147 -0.00306 0.81866 A75 2.19208 0.00129 0.00404 0.00952 0.01356 2.20564 A76 0.72512 0.00037 -0.00042 -0.00044 -0.00097 0.72415 A77 0.86518 -0.00006 -0.00340 -0.00392 -0.00730 0.85788 A78 2.18250 -0.00028 0.00411 -0.00644 -0.00238 2.18012 A79 1.43263 0.00097 0.00652 0.01069 0.01726 1.44989 A80 1.38982 0.00089 0.00056 0.00704 0.00771 1.39753 A81 1.12221 -0.00007 -0.00294 -0.00610 -0.00914 1.11308 A82 1.45698 0.00089 0.00520 0.00880 0.01412 1.47110 A83 2.03812 0.00107 0.00060 0.00626 0.00682 2.04495 A84 1.65181 -0.00050 0.00338 -0.00620 -0.00282 1.64899 A85 2.29403 0.00093 0.00313 0.00714 0.01033 2.30436 A86 1.03016 0.00070 0.00267 0.00980 0.01257 1.04272 A87 2.11635 -0.00020 -0.00178 -0.00242 -0.00453 2.11182 A88 2.10145 -0.00084 -0.00196 -0.00443 -0.00670 2.09475 A89 2.00397 0.00054 0.00016 0.00325 0.00310 2.00707 D1 -3.05911 -0.00080 0.00065 -0.01061 -0.00996 -3.06907 D2 -0.34342 0.00062 -0.00834 0.01742 0.00924 -0.33418 D3 -2.21672 -0.00144 -0.00811 -0.00749 -0.01545 -2.23217 D4 -1.89171 -0.00092 -0.00872 -0.00426 -0.01283 -1.90454 D5 0.47082 0.00062 0.01391 -0.00143 0.01224 0.48307 D6 -3.09668 0.00205 0.00491 0.02660 0.03144 -3.06523 D7 1.31321 -0.00001 0.00515 0.00168 0.00676 1.31997 D8 1.63822 0.00050 0.00454 0.00492 0.00937 1.64759 D9 -1.32385 0.00039 0.01135 0.00241 0.01366 -1.31020 D10 1.39183 0.00181 0.00236 0.03044 0.03286 1.42469 D11 -0.48147 -0.00025 0.00259 0.00552 0.00817 -0.47329 D12 -0.15646 0.00027 0.00199 0.00876 0.01079 -0.14567 D13 2.55400 -0.00015 -0.00056 0.00108 0.00061 2.55461 D14 3.00072 -0.00004 -0.00102 0.00220 0.00130 3.00202 D15 2.20157 -0.00011 0.00096 -0.00374 -0.00270 2.19888 D16 -1.97505 0.00014 -0.00068 0.00329 0.00268 -1.97236 D17 3.04334 -0.00008 0.00138 0.00201 0.00342 3.04675 D18 -2.79313 0.00003 0.00092 0.00314 0.00411 -2.78902 D19 2.69091 -0.00004 0.00290 -0.00281 0.00011 2.69102 D20 -1.48571 0.00021 0.00126 0.00423 0.00549 -1.48022 D21 2.01916 -0.00001 0.00087 0.00347 0.00438 2.02355 D22 2.46589 0.00010 0.00041 0.00459 0.00507 2.47096 D23 1.66674 0.00003 0.00239 -0.00136 0.00107 1.66781 D24 -2.50988 0.00028 0.00074 0.00568 0.00645 -2.50342 D25 3.05222 0.00113 -0.00069 0.01302 0.01237 3.06459 D26 -0.52303 -0.00076 -0.01564 0.00107 -0.01429 -0.53732 D27 1.21365 -0.00019 -0.01074 0.00569 -0.00495 1.20870 D28 0.33742 -0.00024 0.00809 -0.01611 -0.00815 0.32927 D29 3.04535 -0.00212 -0.00686 -0.02806 -0.03480 3.01055 D30 -1.50115 -0.00155 -0.00197 -0.02344 -0.02547 -1.52662 D31 2.16278 0.00154 0.00942 0.01177 0.02107 2.18385 D32 -1.41247 -0.00035 -0.00553 -0.00018 -0.00559 -1.41806 D33 0.32421 0.00023 -0.00064 0.00444 0.00375 0.32796 D34 1.80894 0.00117 0.01106 0.01063 0.02144 1.83038 D35 -1.76632 -0.00072 -0.00389 -0.00132 -0.00521 -1.77153 D36 -0.02963 -0.00015 0.00100 0.00330 0.00412 -0.02551 D37 -2.70231 0.00020 -0.00293 0.00369 0.00074 -2.70157 D38 -1.68015 0.00013 -0.00277 0.00115 -0.00168 -1.68183 D39 -2.06462 0.00005 -0.00417 -0.00336 -0.00759 -2.07221 D40 1.49702 -0.00036 -0.00229 -0.00861 -0.01091 1.48611 D41 2.51918 -0.00043 -0.00213 -0.01115 -0.01333 2.50585 D42 2.13471 -0.00051 -0.00353 -0.01566 -0.01924 2.11547 D43 3.10705 0.00038 0.00056 0.00687 0.00743 3.11448 D44 -2.15397 0.00031 0.00072 0.00432 0.00501 -2.14896 D45 -2.53844 0.00023 -0.00068 -0.00018 -0.00090 -2.53934 D46 2.64906 0.00036 0.00106 0.00626 0.00729 2.65635 D47 -2.61196 0.00029 0.00122 0.00372 0.00487 -2.60709 D48 -2.99643 0.00021 -0.00018 -0.00078 -0.00104 -2.99748 D49 -2.42562 0.00006 -0.00003 -0.00453 -0.00460 -2.43022 D50 2.43101 0.00017 -0.00118 -0.00078 -0.00200 2.42901 D51 -3.07745 0.00010 -0.00198 -0.00603 -0.00808 -3.08553 D52 3.06622 0.00011 0.00152 0.00486 0.00639 3.07261 D53 1.63966 0.00022 0.00036 0.00861 0.00899 1.64865 D54 2.41438 0.00015 -0.00043 0.00335 0.00291 2.41729 D55 -1.75835 -0.00019 0.00161 -0.00183 -0.00022 -1.75857 D56 3.09827 -0.00008 0.00046 0.00191 0.00238 3.10066 D57 -2.41019 -0.00015 -0.00034 -0.00334 -0.00369 -2.41388 D58 2.67556 0.00017 0.00300 -0.00037 0.00269 2.67825 D59 1.66578 -0.00004 0.00154 -0.00073 0.00090 1.66668 D60 2.20835 -0.00007 0.00195 -0.00504 -0.00304 2.20531 D61 3.04600 -0.00010 0.00152 0.00201 0.00358 3.04957 D62 2.03622 -0.00030 0.00006 0.00165 0.00179 2.03801 D63 2.57879 -0.00033 0.00047 -0.00266 -0.00215 2.57664 D64 -2.78825 0.00000 0.00145 0.00313 0.00462 -2.78363 D65 2.48516 -0.00020 -0.00001 0.00277 0.00283 2.48799 D66 3.02773 -0.00023 0.00040 -0.00154 -0.00111 3.02662 D67 0.92514 -0.00077 -0.00234 -0.00093 -0.00317 0.92197 D68 -0.90103 0.00065 0.00019 0.00116 0.00123 -0.89979 D69 -2.52553 0.00027 0.00069 -0.00247 -0.00184 -2.52737 D70 -2.97836 0.00020 0.00097 -0.00346 -0.00259 -2.98095 D71 -2.07048 0.00005 -0.00249 -0.00383 -0.00644 -2.07692 D72 2.10076 -0.00054 -0.00142 -0.01204 -0.01353 2.08722 D73 3.10886 0.00041 0.00054 0.00681 0.00733 3.11618 D74 2.65602 0.00034 0.00083 0.00581 0.00658 2.66260 D75 -2.71929 0.00019 -0.00264 0.00545 0.00273 -2.71655 D76 1.45195 -0.00040 -0.00157 -0.00276 -0.00436 1.44759 D77 -2.14927 0.00058 0.00107 0.00509 0.00614 -2.14313 D78 -2.60210 0.00050 0.00136 0.00409 0.00539 -2.59671 D79 -1.69422 0.00036 -0.00211 0.00373 0.00155 -1.69268 D80 2.47702 -0.00023 -0.00104 -0.00448 -0.00555 2.47147 D81 1.95111 0.00073 0.00343 0.00597 0.00931 1.96042 D82 -1.95535 -0.00053 -0.00292 -0.00510 -0.00803 -1.96338 D83 0.29397 0.00048 -0.00082 0.00886 0.00802 0.30199 D84 -0.05222 0.00009 0.00045 0.00718 0.00751 -0.04471 D85 1.12871 0.00030 -0.00911 0.01499 0.00594 1.13465 D86 -1.62920 -0.00066 -0.00062 -0.00892 -0.00959 -1.63879 D87 2.22051 0.00121 0.00730 0.00624 0.01349 2.23400 D88 1.87433 0.00082 0.00856 0.00456 0.01297 1.88730 D89 3.05525 0.00103 -0.00099 0.01238 0.01141 3.06666 D90 0.29735 0.00007 0.00750 -0.01154 -0.00412 0.29322 D91 -1.38118 -0.00035 -0.00766 0.00003 -0.00741 -1.38859 D92 -1.72737 -0.00074 -0.00640 -0.00165 -0.00792 -1.73529 D93 -0.54644 -0.00053 -0.01595 0.00616 -0.00949 -0.55593 D94 2.97884 -0.00149 -0.00746 -0.01775 -0.02502 2.95382 D95 -0.45755 -0.00018 0.00359 0.00223 0.00590 -0.45164 D96 0.28345 -0.00055 -0.00046 -0.00491 -0.00535 0.27810 D97 -2.25938 -0.00120 -0.00736 -0.00615 -0.01340 -2.27278 D98 1.27060 0.00020 0.00576 0.00406 0.00971 1.28031 D99 -0.13577 0.00032 0.00288 0.00528 0.00825 -0.12752 D100 0.60522 -0.00005 -0.00118 -0.00187 -0.00300 0.60223 D101 -1.93761 -0.00070 -0.00807 -0.00310 -0.01105 -1.94866 D102 1.59237 0.00070 0.00505 0.00711 0.01206 1.60443 D103 -1.24893 0.00010 0.01172 -0.00636 0.00532 -1.24361 D104 -0.50793 -0.00027 0.00767 -0.01351 -0.00593 -0.51386 D105 -3.05076 -0.00092 0.00077 -0.01474 -0.01399 -3.06475 D106 0.47922 0.00048 0.01389 -0.00454 0.00912 0.48834 D107 1.50928 0.00102 0.00316 0.01730 0.02052 1.52981 D108 2.25028 0.00064 -0.00090 0.01015 0.00928 2.25955 D109 -0.29255 -0.00001 -0.00779 0.00892 0.00122 -0.29133 D110 -3.04576 0.00140 0.00533 0.01913 0.02433 -3.02143 Item Value Threshold Converged? Maximum Force 0.002123 0.000450 NO RMS Force 0.000582 0.000300 NO Maximum Displacement 0.035778 0.001800 NO RMS Displacement 0.006450 0.001200 NO Predicted change in Energy=-5.395243D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.433146 -0.735248 2.247123 2 6 0 -1.426750 -0.196824 1.459973 3 1 0 -0.655628 -1.521541 2.945121 4 1 0 0.452241 -0.168176 2.463028 5 6 0 -1.160949 0.757768 0.490957 6 1 0 -2.323761 -0.781289 1.335785 7 1 0 -1.953030 1.100417 -0.150097 8 1 0 -0.350626 1.448428 0.624320 9 6 0 -0.146104 -0.487926 -1.004821 10 6 0 0.823688 -1.115864 -0.236107 11 1 0 0.137698 0.285890 -1.695093 12 1 0 -1.047935 -1.009895 -1.262248 13 6 0 0.491628 -2.049628 0.721222 14 1 0 1.780798 -0.631196 -0.148480 15 1 0 1.242013 -2.478883 1.359297 16 1 0 -0.401002 -2.635873 0.612765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377227 0.000000 3 H 1.074689 2.134284 0.000000 4 H 1.073357 2.130151 1.814217 0.000000 5 C 2.417212 1.385961 3.387259 2.710870 0.000000 6 H 2.099305 1.077799 2.433230 3.058230 2.105840 7 H 3.380292 2.133572 4.258908 3.771349 1.075058 8 H 2.721900 2.136168 3.781516 2.576596 1.073042 9 C 3.273943 2.792849 4.114610 3.533586 2.195226 10 C 2.809081 2.964084 3.531737 2.884687 2.824518 11 H 4.112135 3.554568 5.042595 4.194649 2.586110 12 H 3.573385 2.866194 4.256482 4.103254 2.492214 13 C 2.216118 2.767455 2.557499 2.564235 3.265808 14 H 3.263632 3.614438 4.037234 2.966383 3.315414 15 H 2.575783 3.512866 2.651865 2.679801 4.123609 16 H 2.506898 2.778287 2.597394 3.200161 3.479822 6 7 8 9 10 6 H 0.000000 7 H 2.426129 0.000000 8 H 3.061222 1.813431 0.000000 9 C 3.210403 2.553110 2.538779 0.000000 10 C 3.534009 3.553796 2.948719 1.387704 0.000000 11 H 4.047699 2.724263 2.640006 1.075086 2.136384 12 H 2.903406 2.551371 3.176276 1.073322 2.137093 13 C 3.148458 4.081462 3.599330 2.413469 1.377917 14 H 4.367262 4.115818 3.076528 2.113479 1.076402 15 H 3.949320 5.029708 4.301217 3.388190 2.139657 16 H 2.767534 4.117113 4.084629 2.700969 2.128586 11 12 13 14 15 11 H 0.000000 12 H 1.808905 0.000000 13 C 3.379124 2.717618 0.000000 14 H 2.435741 3.063596 2.104825 0.000000 15 H 4.265299 3.778133 1.074467 2.444919 0.000000 16 H 3.762061 2.564761 1.073422 3.059163 1.811479 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.101123 1.185455 0.283585 2 6 0 1.437114 -0.010259 -0.311505 3 1 0 1.348789 2.118642 -0.188411 4 1 0 0.944522 1.236086 1.344249 5 6 0 1.059707 -1.230717 0.226022 6 1 0 1.653121 0.011882 -1.367204 7 1 0 1.280688 -2.138083 -0.306522 8 1 0 0.949837 -1.339887 1.287828 9 6 0 -1.090173 -1.195072 -0.216428 10 6 0 -1.462809 0.037884 0.299986 11 1 0 -1.376128 -2.096733 0.294499 12 1 0 -0.930717 -1.308884 -1.271720 13 6 0 -1.042981 1.217204 -0.275867 14 1 0 -1.783605 0.071420 1.326926 15 1 0 -1.278200 2.165650 0.170900 16 1 0 -0.820192 1.252934 -1.325307 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5525710 3.6552483 2.3278373 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 227.5965226857 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) = -231.613198238 A.U. after 11 cycles Convg = 0.6608D-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 0.002544645 -0.006412704 -0.006004073 2 6 0.003616607 -0.006948842 -0.007499691 3 1 -0.000793547 0.001612496 0.000636705 4 1 -0.000075106 0.000013625 -0.000318044 5 6 0.006234092 -0.008234984 -0.011043917 6 1 -0.002499350 0.003988639 0.004470482 7 1 0.000134191 0.001356166 0.001714151 8 1 0.000225647 0.000028952 0.000541664 9 6 -0.006482097 0.008151967 0.008389905 10 6 -0.004044848 0.007225677 0.008172150 11 1 0.000169119 -0.001034659 -0.000344833 12 1 0.000809352 -0.001120233 -0.000236928 13 6 -0.003066848 0.004501669 0.007121078 14 1 0.001281092 -0.002149528 -0.002637421 15 1 0.000933577 -0.000399304 -0.002048591 16 1 0.001013473 -0.000578937 -0.000912635 ------------------------------------------------------------------- Cartesian Forces: Max 0.011043917 RMS 0.004328569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003023314 RMS 0.000648812 Search for a local minimum. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 DE= -8.84D-04 DEPred=-5.40D-04 R= 1.64D+00 SS= 1.41D+00 RLast= 1.70D-01 DXNew= 2.4000D+00 5.0859D-01 Trust test= 1.64D+00 RLast= 1.70D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00956 0.01809 0.01905 0.02273 0.02677 Eigenvalues --- 0.02880 0.03615 0.03997 0.04098 0.04203 Eigenvalues --- 0.04390 0.04512 0.04916 0.05252 0.05448 Eigenvalues --- 0.05668 0.05962 0.06135 0.06447 0.06801 Eigenvalues --- 0.07411 0.07777 0.09449 0.09643 0.10087 Eigenvalues --- 0.11046 0.24907 0.25756 0.26218 0.26329 Eigenvalues --- 0.27219 0.27988 0.28704 0.29322 0.30777 Eigenvalues --- 0.32171 0.32326 0.33861 0.36499 0.38059 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-2.65914605D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.93045 -1.93045 Iteration 1 RMS(Cart)= 0.01458945 RMS(Int)= 0.00048692 Iteration 2 RMS(Cart)= 0.00028091 RMS(Int)= 0.00032678 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00032678 Iteration 1 RMS(Cart)= 0.00000276 RMS(Int)= 0.00001204 Iteration 2 RMS(Cart)= 0.00000221 RMS(Int)= 0.00001297 Iteration 3 RMS(Cart)= 0.00000176 RMS(Int)= 0.00001484 Iteration 4 RMS(Cart)= 0.00000141 RMS(Int)= 0.00001683 Iteration 5 RMS(Cart)= 0.00000113 RMS(Int)= 0.00001864 Iteration 6 RMS(Cart)= 0.00000090 RMS(Int)= 0.00002018 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.60258 0.00006 0.00590 -0.00599 0.00021 2.60279 R2 2.03087 -0.00021 0.00054 -0.00158 -0.00082 2.03005 R3 2.02835 0.00059 0.00212 -0.00128 0.00100 2.02935 R4 5.30839 -0.00176 0.00766 -0.02604 -0.01841 5.28998 R5 4.18786 -0.00182 0.00000 0.00000 0.00008 4.18794 R6 4.86753 -0.00047 0.05005 0.00722 0.05711 4.92463 R7 4.73735 -0.00057 0.02420 0.00496 0.02900 4.76635 R8 2.61909 0.00096 0.01543 -0.00812 0.00754 2.62663 R9 2.03675 -0.00064 -0.00250 0.00025 -0.00097 2.03577 R10 5.27772 -0.00171 0.01991 -0.02191 -0.00216 5.27556 R11 5.60131 -0.00179 0.02237 -0.04332 -0.02051 5.58080 R12 5.41632 -0.00060 0.04462 -0.02306 0.02151 5.43783 R13 5.22973 -0.00138 0.02953 -0.01744 0.01272 5.24245 R14 5.25020 -0.00046 0.05516 -0.00805 0.04713 5.29734 R15 4.83297 -0.00051 0.04740 0.00686 0.05409 4.88706 R16 5.45127 -0.00127 0.00617 -0.03011 -0.02414 5.42713 R17 4.84570 -0.00090 0.00215 -0.00521 -0.00316 4.84254 R18 2.03157 0.00005 0.00085 -0.00173 -0.00062 2.03095 R19 2.02776 0.00074 0.00458 -0.00173 0.00285 2.03060 R20 4.14838 -0.00302 -0.00001 0.00000 0.00003 4.14840 R21 5.33757 -0.00215 0.00557 -0.03152 -0.02579 5.31177 R22 4.88704 -0.00159 0.02802 0.00081 0.02853 4.91557 R23 4.70960 -0.00104 0.04492 0.00638 0.05147 4.76107 R24 5.94972 0.00036 0.11830 0.01957 0.13590 6.08563 R25 4.82468 -0.00130 0.05019 0.00446 0.05436 4.87904 R26 4.79760 -0.00132 0.02654 -0.00097 0.02584 4.82344 R27 5.57227 -0.00122 0.01359 -0.04235 -0.02873 5.54354 R28 2.62238 0.00082 0.01166 -0.00677 0.00514 2.62752 R29 2.03162 0.00032 -0.00014 -0.00097 -0.00087 2.03075 R30 2.02828 0.00038 0.00474 -0.00214 0.00295 2.03124 R31 2.60389 0.00034 0.00909 -0.00749 0.00159 2.60548 R32 2.03411 -0.00004 -0.00062 0.00024 -0.00039 2.03372 R33 2.03045 -0.00013 -0.00027 -0.00061 -0.00069 2.02976 R34 2.02847 0.00021 0.00400 -0.00237 0.00198 2.03045 A1 2.10354 -0.00022 -0.00398 0.00177 -0.00295 2.10058 A2 2.09848 -0.00017 -0.01724 0.00255 -0.01477 2.08371 A3 2.13748 0.00006 0.00650 -0.00768 -0.00124 2.13624 A4 2.01160 -0.00002 0.00605 -0.00230 0.00328 2.01488 A5 2.17443 0.00099 0.02789 0.00654 0.03451 2.20894 A6 1.43359 0.00076 0.03179 0.00550 0.03737 1.47096 A7 1.44182 0.00062 0.02635 0.00372 0.03043 1.47225 A8 1.46109 0.00023 0.00422 -0.00349 0.00077 1.46186 A9 2.11895 0.00036 -0.00061 -0.00392 -0.00464 2.11431 A10 0.81289 0.00019 -0.00443 0.00026 -0.00423 0.80867 A11 0.81649 0.00028 -0.00301 0.00178 -0.00133 0.81516 A12 0.72835 0.00012 -0.00393 -0.00182 -0.00584 0.72251 A13 2.13000 -0.00002 0.00099 -0.00018 0.00051 2.13051 A14 2.04237 0.00005 0.01197 0.00565 0.01615 2.05853 A15 1.70404 0.00025 -0.00436 0.00747 0.00285 1.70688 A16 1.91408 0.00010 -0.01601 0.00764 -0.00880 1.90528 A17 2.04042 0.00035 0.00076 0.00836 0.00795 2.04836 A18 1.71282 -0.00005 -0.00675 0.00512 -0.00181 1.71101 A19 1.89721 -0.00013 -0.01215 0.00799 -0.00438 1.89283 A20 1.79612 0.00123 0.04001 0.01714 0.05682 1.85293 A21 1.97993 0.00144 0.05103 0.02488 0.07577 2.05569 A22 1.41692 0.00105 0.03944 0.01545 0.05578 1.47270 A23 1.36543 0.00101 0.05403 0.01986 0.07397 1.43940 A24 0.89793 0.00051 0.00005 0.00156 0.00152 0.89945 A25 1.01229 0.00040 -0.00636 0.00129 -0.00530 1.00699 A26 0.74988 0.00026 -0.00603 0.00430 -0.00174 0.74814 A27 0.75685 0.00023 -0.00583 0.00352 -0.00249 0.75437 A28 1.00620 0.00032 -0.00802 0.00171 -0.00640 0.99980 A29 0.94289 0.00013 -0.01379 0.00080 -0.01317 0.92971 A30 2.08879 -0.00021 -0.00045 -0.00021 -0.00157 2.08722 A31 2.09584 -0.00038 -0.01765 0.00255 -0.01518 2.08066 A32 2.16716 0.00033 0.00162 -0.00821 -0.00679 2.16037 A33 2.01015 -0.00010 -0.00196 0.00013 -0.00249 2.00766 A34 2.18417 0.00121 0.03136 0.00716 0.03847 2.22264 A35 1.49481 0.00066 0.02260 0.00045 0.02360 1.51841 A36 1.41010 0.00081 0.03822 0.00638 0.04468 1.45478 A37 1.41344 0.00053 0.02196 0.00268 0.02476 1.43820 A38 2.10564 0.00083 0.01328 -0.00038 0.01248 2.11812 A39 0.80727 0.00049 -0.00081 0.00177 0.00093 0.80820 A40 0.81833 0.00040 -0.00482 0.00259 -0.00233 0.81600 A41 0.72750 0.00038 -0.00364 -0.00109 -0.00474 0.72276 A42 0.81643 0.00041 -0.00234 0.00009 -0.00241 0.81402 A43 0.81926 0.00050 -0.00438 0.00116 -0.00325 0.81601 A44 2.23023 0.00095 0.01751 0.00267 0.02003 2.25026 A45 0.72825 0.00033 -0.00559 -0.00090 -0.00655 0.72170 A46 2.20267 0.00008 -0.00621 -0.01389 -0.02037 2.18230 A47 1.52477 0.00047 0.01234 -0.00143 0.01136 1.53613 A48 1.35736 0.00089 0.03494 0.00717 0.04222 1.39958 A49 1.45484 0.00045 0.02351 0.00347 0.02689 1.48172 A50 2.04557 0.00116 0.02482 0.00468 0.02917 2.07474 A51 2.09080 -0.00022 -0.00276 0.00009 -0.00289 2.08791 A52 2.09438 -0.00054 -0.01905 0.00421 -0.01487 2.07951 A53 2.00187 0.00012 0.00460 0.00005 0.00393 2.00579 A54 0.88691 0.00053 0.00297 0.00253 0.00552 0.89244 A55 0.98368 0.00048 -0.00158 0.00327 0.00163 0.98531 A56 1.68676 0.00009 -0.00062 0.00917 0.00825 1.69501 A57 1.83886 0.00061 0.02876 0.00950 0.03803 1.87689 A58 0.74509 0.00029 -0.00453 0.00458 0.00006 0.74514 A59 0.73926 0.00041 -0.00295 0.00482 0.00182 0.74108 A60 2.08163 0.00071 0.02515 0.01185 0.03681 2.11843 A61 0.98932 0.00051 -0.00194 0.00314 0.00118 0.99050 A62 0.91473 0.00031 -0.00689 0.00230 -0.00468 0.91005 A63 1.85425 0.00013 -0.00301 0.01326 0.01004 1.86429 A64 1.46098 0.00041 0.02913 0.00771 0.03665 1.49762 A65 1.67233 0.00042 0.00479 0.01045 0.01535 1.68768 A66 1.88088 0.00049 0.02013 0.00628 0.02607 1.90695 A67 1.86566 0.00041 -0.00227 0.01194 0.00955 1.87521 A68 1.50955 0.00024 0.01967 0.00376 0.02352 1.53307 A69 2.12127 0.00004 0.00275 0.00212 0.00453 2.12580 A70 2.05189 0.00004 0.00198 0.00528 0.00666 2.05854 A71 2.05200 0.00015 0.00497 0.00368 0.00754 2.05954 A72 0.72804 -0.00019 -0.01584 -0.00295 -0.01904 0.70900 A73 0.82123 0.00010 -0.00609 0.00033 -0.00587 0.81536 A74 0.81866 0.00028 -0.00590 0.00139 -0.00454 0.81411 A75 2.20564 0.00089 0.02618 0.00553 0.03173 2.23738 A76 0.72415 0.00018 -0.00187 -0.00121 -0.00320 0.72095 A77 0.85788 -0.00019 -0.01409 -0.00269 -0.01675 0.84112 A78 2.18012 -0.00022 -0.00459 -0.01176 -0.01653 2.16360 A79 1.44989 0.00078 0.03332 0.00557 0.03901 1.48889 A80 1.39753 0.00053 0.01488 0.00285 0.01790 1.41543 A81 1.11308 -0.00001 -0.01764 -0.00239 -0.02037 1.09271 A82 1.47110 0.00054 0.02726 0.00231 0.02979 1.50089 A83 2.04495 0.00075 0.01317 0.00355 0.01658 2.06153 A84 1.64899 -0.00016 -0.00545 -0.00736 -0.01326 1.63573 A85 2.30436 0.00059 0.01994 0.00308 0.02315 2.32751 A86 1.04272 0.00059 0.02426 0.00676 0.03134 1.07406 A87 2.11182 -0.00026 -0.00874 -0.00175 -0.01041 2.10141 A88 2.09475 -0.00024 -0.01294 0.00424 -0.00910 2.08564 A89 2.00707 0.00008 0.00598 -0.00112 0.00383 2.01090 D1 -3.06907 -0.00057 -0.01923 -0.01428 -0.03342 -3.10249 D2 -0.33418 0.00055 0.01784 0.02582 0.04422 -0.28996 D3 -2.23217 -0.00104 -0.02982 -0.00031 -0.03003 -2.26219 D4 -1.90454 -0.00075 -0.02477 0.00171 -0.02326 -1.92780 D5 0.48307 0.00058 0.02363 -0.01943 0.00423 0.48729 D6 -3.06523 0.00171 0.06070 0.02067 0.08186 -2.98337 D7 1.31997 0.00011 0.01304 -0.00546 0.00762 1.32759 D8 1.64759 0.00041 0.01809 -0.00344 0.01439 1.66198 D9 -1.31020 0.00036 0.02637 -0.01086 0.01553 -1.29466 D10 1.42469 0.00148 0.06344 0.02925 0.09317 1.51786 D11 -0.47329 -0.00011 0.01578 0.00312 0.01893 -0.45437 D12 -0.14567 0.00018 0.02083 0.00513 0.02570 -0.11998 D13 2.55461 -0.00010 0.00118 0.00304 0.00427 2.55888 D14 3.00202 0.00005 0.00251 0.00501 0.00753 3.00955 D15 2.19888 -0.00013 -0.00520 -0.00803 -0.01345 2.18542 D16 -1.97236 0.00012 0.00518 0.00412 0.00961 -1.96275 D17 3.04675 -0.00004 0.00660 0.00167 0.00815 3.05490 D18 -2.78902 0.00011 0.00793 0.00363 0.01142 -2.77761 D19 2.69102 -0.00008 0.00021 -0.00941 -0.00957 2.68145 D20 -1.48022 0.00018 0.01060 0.00274 0.01349 -1.46672 D21 2.02355 0.00004 0.00846 0.00544 0.01384 2.03739 D22 2.47096 0.00019 0.00979 0.00740 0.01711 2.48807 D23 1.66781 0.00000 0.00207 -0.00564 -0.00387 1.66394 D24 -2.50342 0.00026 0.01246 0.00651 0.01919 -2.48424 D25 3.06459 0.00094 0.02387 0.01683 0.04044 3.10503 D26 -0.53732 -0.00077 -0.02758 0.02291 -0.00470 -0.54202 D27 1.20870 -0.00009 -0.00956 0.02287 0.01309 1.22178 D28 0.32927 -0.00012 -0.01573 -0.02265 -0.03858 0.29069 D29 3.01055 -0.00183 -0.06718 -0.01656 -0.08372 2.92683 D30 -1.52662 -0.00115 -0.04916 -0.01660 -0.06594 -1.59256 D31 2.18385 0.00126 0.04067 0.00640 0.04709 2.23094 D32 -1.41806 -0.00045 -0.01078 0.01248 0.00195 -1.41611 D33 0.32796 0.00023 0.00723 0.01244 0.01974 0.34769 D34 1.83038 0.00110 0.04139 0.00685 0.04826 1.87864 D35 -1.77153 -0.00062 -0.01006 0.01293 0.00313 -1.76840 D36 -0.02551 0.00006 0.00795 0.01289 0.02091 -0.00460 D37 -2.70157 0.00015 0.00142 0.01069 0.01212 -2.68945 D38 -1.68183 0.00016 -0.00324 0.00870 0.00547 -1.67636 D39 -2.07221 0.00009 -0.01466 -0.00038 -0.01504 -2.08725 D40 1.48611 -0.00034 -0.02106 -0.00282 -0.02432 1.46179 D41 2.50585 -0.00033 -0.02573 -0.00481 -0.03097 2.47488 D42 2.11547 -0.00040 -0.03715 -0.01389 -0.05148 2.06399 D43 3.11448 0.00024 0.01434 0.01033 0.02488 3.13936 D44 -2.14896 0.00025 0.00967 0.00835 0.01822 -2.13073 D45 -2.53934 0.00018 -0.00175 -0.00074 -0.00228 -2.54163 D46 2.65635 0.00021 0.01407 0.01008 0.02436 2.68071 D47 -2.60709 0.00022 0.00941 0.00810 0.01771 -2.58938 D48 -2.99748 0.00015 -0.00201 -0.00099 -0.00280 -3.00028 D49 -2.43022 0.00011 -0.00889 -0.00066 -0.00981 -2.44003 D50 2.42901 0.00022 -0.00386 0.00415 0.00013 2.42914 D51 -3.08553 0.00009 -0.01559 -0.00287 -0.01883 -3.10437 D52 3.07261 0.00012 0.01233 0.00619 0.01862 3.09123 D53 1.64865 0.00023 0.01736 0.01100 0.02857 1.67722 D54 2.41729 0.00010 0.00562 0.00398 0.00960 2.42690 D55 -1.75857 -0.00013 -0.00043 0.00019 -0.00030 -1.75888 D56 3.10066 -0.00001 0.00460 0.00499 0.00964 3.11030 D57 -2.41388 -0.00015 -0.00713 -0.00202 -0.00932 -2.42321 D58 2.67825 0.00003 0.00519 -0.00860 -0.00364 2.67461 D59 1.66668 -0.00003 0.00174 -0.00595 -0.00437 1.66232 D60 2.20531 -0.00011 -0.00586 -0.01106 -0.01734 2.18797 D61 3.04957 -0.00005 0.00690 0.00098 0.00792 3.05749 D62 2.03801 -0.00011 0.00346 0.00363 0.00719 2.04520 D63 2.57664 -0.00019 -0.00415 -0.00148 -0.00578 2.57086 D64 -2.78363 0.00006 0.00891 0.00198 0.01086 -2.77278 D65 2.48799 0.00000 0.00547 0.00463 0.01013 2.49812 D66 3.02662 -0.00007 -0.00214 -0.00048 -0.00285 3.02377 D67 0.92197 -0.00037 -0.00611 0.00399 -0.00238 0.91959 D68 -0.89979 0.00020 0.00238 -0.00469 -0.00239 -0.90219 D69 -2.52737 0.00020 -0.00356 -0.00246 -0.00618 -2.53355 D70 -2.98095 0.00009 -0.00500 -0.00364 -0.00880 -2.98975 D71 -2.07692 0.00014 -0.01243 0.00000 -0.01276 -2.08968 D72 2.08722 -0.00035 -0.02613 -0.01060 -0.03709 2.05013 D73 3.11618 0.00023 0.01414 0.01017 0.02437 3.14056 D74 2.66260 0.00013 0.01271 0.00899 0.02175 2.68436 D75 -2.71655 0.00018 0.00528 0.01262 0.01779 -2.69876 D76 1.44759 -0.00031 -0.00842 0.00203 -0.00654 1.44105 D77 -2.14313 0.00032 0.01185 0.00623 0.01817 -2.12496 D78 -2.59671 0.00021 0.01041 0.00505 0.01555 -2.58116 D79 -1.69268 0.00027 0.00298 0.00868 0.01159 -1.68109 D80 2.47147 -0.00023 -0.01072 -0.00191 -0.01274 2.45873 D81 1.96042 0.00041 0.01797 0.00508 0.02347 1.98389 D82 -1.96338 -0.00023 -0.01549 -0.00503 -0.02102 -1.98439 D83 0.30199 0.00036 0.01548 0.01518 0.03038 0.33237 D84 -0.04471 0.00013 0.01449 0.01436 0.02858 -0.01613 D85 1.13465 0.00030 0.01147 0.03136 0.04251 1.17715 D86 -1.63879 -0.00042 -0.01852 -0.00326 -0.02208 -1.66087 D87 2.23400 0.00094 0.02603 0.00076 0.02682 2.26082 D88 1.88730 0.00071 0.02504 -0.00006 0.02501 1.91231 D89 3.06666 0.00088 0.02202 0.01694 0.03894 3.10560 D90 0.29322 0.00016 -0.00796 -0.01768 -0.02565 0.26758 D91 -1.38859 -0.00051 -0.01430 0.01098 -0.00320 -1.39179 D92 -1.73529 -0.00074 -0.01529 0.01016 -0.00501 -1.74029 D93 -0.55593 -0.00057 -0.01832 0.02716 0.00893 -0.54700 D94 2.95382 -0.00129 -0.04830 -0.00746 -0.05566 2.89816 D95 -0.45164 -0.00013 0.01139 -0.00063 0.01076 -0.44089 D96 0.27810 -0.00040 -0.01032 -0.00362 -0.01407 0.26403 D97 -2.27278 -0.00086 -0.02587 0.00218 -0.02361 -2.29639 D98 1.28031 0.00028 0.01874 -0.00145 0.01712 1.29743 D99 -0.12752 0.00019 0.01593 0.00213 0.01808 -0.10944 D100 0.60223 -0.00008 -0.00578 -0.00086 -0.00675 0.59548 D101 -1.94866 -0.00055 -0.02133 0.00494 -0.01629 -1.96495 D102 1.60443 0.00059 0.02328 0.00131 0.02444 1.62887 D103 -1.24361 0.00005 0.01026 -0.02050 -0.01029 -1.25390 D104 -0.51386 -0.00022 -0.01145 -0.02350 -0.03512 -0.54898 D105 -3.06475 -0.00068 -0.02700 -0.01770 -0.04466 -3.10941 D106 0.48834 0.00045 0.01761 -0.02133 -0.00393 0.48441 D107 1.52981 0.00075 0.03962 0.01444 0.05415 1.58395 D108 2.25955 0.00048 0.01791 0.01144 0.02932 2.28887 D109 -0.29133 0.00001 0.00236 0.01724 0.01978 -0.27155 D110 -3.02143 0.00115 0.04697 0.01362 0.06051 -2.96092 Item Value Threshold Converged? Maximum Force 0.001456 0.000450 NO RMS Force 0.000401 0.000300 NO Maximum Displacement 0.083476 0.001800 NO RMS Displacement 0.014606 0.001200 NO Predicted change in Energy=-1.062291D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.444155 -0.746100 2.244398 2 6 0 -1.432102 -0.202474 1.453515 3 1 0 -0.680909 -1.512994 2.958431 4 1 0 0.434099 -0.167885 2.462494 5 6 0 -1.158587 0.758253 0.486998 6 1 0 -2.363666 -0.737115 1.370516 7 1 0 -1.954917 1.130921 -0.131080 8 1 0 -0.346149 1.443757 0.644111 9 6 0 -0.148143 -0.491344 -1.008523 10 6 0 0.825242 -1.101381 -0.225157 11 1 0 0.136561 0.266984 -1.714713 12 1 0 -1.032532 -1.043897 -1.269132 13 6 0 0.505390 -2.049044 0.723848 14 1 0 1.791221 -0.630921 -0.163907 15 1 0 1.272165 -2.484572 1.337088 16 1 0 -0.374380 -2.652027 0.593859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377340 0.000000 3 H 1.074254 2.132258 0.000000 4 H 1.073885 2.121778 1.816181 0.000000 5 C 2.421146 1.389951 3.390387 2.701290 0.000000 6 H 2.109093 1.077283 2.440314 3.056784 2.113988 7 H 3.383565 2.135936 4.261276 3.757782 1.074730 8 H 2.714037 2.131785 3.769684 2.551998 1.074550 9 C 3.276281 2.791708 4.130900 3.534345 2.195239 10 C 2.799338 2.953232 3.545864 2.871912 2.810869 11 H 4.127727 3.566338 5.067036 4.210309 2.601209 12 H 3.574879 2.877578 4.268019 4.104076 2.519450 13 C 2.216162 2.774187 2.586120 2.562564 3.271977 14 H 3.287873 3.631726 4.079029 2.992352 3.324884 15 H 2.606002 3.540421 2.717942 2.708493 4.140908 16 H 2.522242 2.803229 2.642453 3.211915 3.500916 6 7 8 9 10 6 H 0.000000 7 H 2.431343 0.000000 8 H 3.058470 1.812988 0.000000 9 C 3.260180 2.581876 2.552455 0.000000 10 C 3.584410 3.566695 2.933515 1.390426 0.000000 11 H 4.096094 2.761985 2.679899 1.074627 2.136699 12 H 2.972167 2.622173 3.212483 1.074884 2.131786 13 C 3.220375 4.110498 3.595989 2.419637 1.378761 14 H 4.430442 4.139894 3.086346 2.119903 1.076197 15 H 4.034103 5.063731 4.304756 3.390003 2.133909 16 H 2.868334 4.163453 4.096190 2.699512 2.124708 11 12 13 14 15 11 H 0.000000 12 H 1.812107 0.000000 13 C 3.383283 2.710626 0.000000 14 H 2.439085 3.060336 2.110106 0.000000 15 H 4.263115 3.765575 1.074101 2.440990 0.000000 16 H 3.756487 2.547545 1.074467 3.057599 1.814260 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.087315 1.199070 0.274549 2 6 0 1.435783 0.003026 -0.312916 3 1 0 1.354971 2.130180 -0.189581 4 1 0 0.935559 1.239926 1.336871 5 6 0 1.068538 -1.221635 0.232335 6 1 0 1.727061 0.015913 -1.349994 7 1 0 1.332891 -2.130134 -0.277362 8 1 0 0.966136 -1.311595 1.298205 9 6 0 -1.078135 -1.207926 -0.226666 10 6 0 -1.451765 0.020781 0.306218 11 1 0 -1.374469 -2.114195 0.269001 12 1 0 -0.938544 -1.297315 -1.288692 13 6 0 -1.061080 1.211278 -0.269164 14 1 0 -1.806949 0.043016 1.321870 15 1 0 -1.337939 2.147793 0.178028 16 1 0 -0.862643 1.248847 -1.324480 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5439218 3.6468621 2.3221952 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 227.3098633663 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) = -231.614453782 A.U. after 12 cycles Convg = 0.2662D-08 -V/T = 2.0024 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 0.001206386 -0.003228823 -0.006168945 2 6 0.000529998 -0.001817826 -0.004980728 3 1 -0.000040103 0.000507952 0.000124735 4 1 0.000798626 -0.001909342 -0.000688487 5 6 0.006469873 -0.010052600 -0.007145796 6 1 -0.000234708 0.001333311 0.001919505 7 1 0.000284033 0.000429174 0.000532840 8 1 0.000486601 -0.001263474 -0.001702579 9 6 -0.004993002 0.005878648 0.011225499 10 6 -0.002757299 0.003421273 0.003069663 11 1 -0.000275761 -0.000210466 -0.000028544 12 1 0.000265693 0.001397921 0.000708814 13 6 -0.002886724 0.005323982 0.002767449 14 1 0.000137381 -0.000459258 -0.000624049 15 1 0.000061350 0.000159140 -0.000040746 16 1 0.000947653 0.000490387 0.001031369 ------------------------------------------------------------------- Cartesian Forces: Max 0.011225499 RMS 0.003391795 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002763764 RMS 0.000544682 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= -1.26D-03 DEPred=-1.06D-03 R= 1.18D+00 SS= 1.41D+00 RLast= 4.06D-01 DXNew= 2.4000D+00 1.2190D+00 Trust test= 1.18D+00 RLast= 4.06D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00848 0.01680 0.01889 0.02173 0.02652 Eigenvalues --- 0.02839 0.03570 0.03995 0.04070 0.04269 Eigenvalues --- 0.04361 0.04566 0.04847 0.05298 0.05415 Eigenvalues --- 0.05682 0.05981 0.06112 0.06442 0.06759 Eigenvalues --- 0.07411 0.07741 0.09475 0.09647 0.10072 Eigenvalues --- 0.11329 0.24786 0.25608 0.26034 0.26144 Eigenvalues --- 0.27060 0.27820 0.28595 0.29332 0.30543 Eigenvalues --- 0.32147 0.32252 0.33762 0.36518 0.39647 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-6.71267143D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.71956 -1.92259 1.20304 Iteration 1 RMS(Cart)= 0.00541394 RMS(Int)= 0.00012482 Iteration 2 RMS(Cart)= 0.00004074 RMS(Int)= 0.00011313 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011313 Iteration 1 RMS(Cart)= 0.00000216 RMS(Int)= 0.00000887 Iteration 2 RMS(Cart)= 0.00000173 RMS(Int)= 0.00000955 Iteration 3 RMS(Cart)= 0.00000138 RMS(Int)= 0.00001093 Iteration 4 RMS(Cart)= 0.00000111 RMS(Int)= 0.00001239 Iteration 5 RMS(Cart)= 0.00000089 RMS(Int)= 0.00001373 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.60279 -0.00038 -0.00353 0.00127 -0.00226 2.60053 R2 2.03005 0.00001 -0.00093 0.00019 -0.00079 2.02926 R3 2.02935 0.00042 -0.00061 -0.00004 -0.00069 2.02866 R4 5.28998 -0.00151 -0.01802 0.00236 -0.01566 5.27432 R5 4.18794 -0.00130 0.00006 0.00000 0.00000 4.18793 R6 4.92463 -0.00067 0.00990 0.00445 0.01434 4.93897 R7 4.76635 -0.00111 0.00578 -0.00638 -0.00061 4.76573 R8 2.62663 -0.00094 -0.00419 -0.00053 -0.00466 2.62196 R9 2.03577 -0.00044 0.00086 -0.00309 -0.00237 2.03340 R10 5.27556 -0.00210 -0.01396 0.00276 -0.01124 5.26432 R11 5.58080 -0.00087 -0.02870 0.00676 -0.02186 5.55894 R12 5.43783 -0.00119 -0.01233 -0.00737 -0.01981 5.41803 R13 5.24245 -0.00100 -0.00925 0.00786 -0.00147 5.24098 R14 5.29734 -0.00056 -0.00046 0.00555 0.00506 5.30240 R15 4.88706 -0.00055 0.00938 0.00658 0.01598 4.90304 R16 5.42713 -0.00116 -0.02122 -0.00952 -0.03074 5.39638 R17 4.84254 -0.00131 -0.00361 -0.01534 -0.01909 4.82346 R18 2.03095 0.00032 -0.00098 -0.00004 -0.00112 2.02983 R19 2.03060 0.00047 -0.00081 -0.00007 -0.00094 2.02966 R20 4.14840 -0.00276 0.00002 0.00000 0.00002 4.14843 R21 5.31177 -0.00223 -0.02203 0.00005 -0.02208 5.28969 R22 4.91557 -0.00165 0.00307 0.00271 0.00584 4.92141 R23 4.76107 -0.00192 0.00904 -0.00768 0.00130 4.76237 R24 6.08563 -0.00025 0.02407 0.01831 0.04254 6.12817 R25 4.87904 -0.00154 0.00783 0.00683 0.01485 4.89389 R26 4.82344 -0.00213 0.00206 -0.01451 -0.01259 4.81085 R27 5.54354 -0.00156 -0.02914 -0.01781 -0.04709 5.49645 R28 2.62752 -0.00078 -0.00356 -0.00144 -0.00489 2.62263 R29 2.03075 0.00049 -0.00054 -0.00030 -0.00088 2.02987 R30 2.03124 0.00010 -0.00083 -0.00038 -0.00137 2.02987 R31 2.60548 -0.00073 -0.00452 0.00122 -0.00319 2.60229 R32 2.03372 -0.00011 0.00011 -0.00071 -0.00060 2.03312 R33 2.02976 0.00023 -0.00033 -0.00003 -0.00041 2.02935 R34 2.03045 -0.00010 -0.00107 -0.00040 -0.00154 2.02891 A1 2.10058 -0.00026 0.00035 0.00058 0.00128 2.10186 A2 2.08371 0.00072 0.00012 0.00210 0.00234 2.08605 A3 2.13624 0.00027 -0.00495 0.00286 -0.00201 2.13423 A4 2.01488 -0.00062 -0.00141 -0.00214 -0.00320 2.01167 A5 2.20894 0.00036 0.00745 0.00369 0.01112 2.22007 A6 1.47096 0.00031 0.00708 0.00366 0.01073 1.48169 A7 1.47225 0.00013 0.00548 0.00248 0.00780 1.48005 A8 1.46186 -0.00045 -0.00208 -0.00887 -0.01103 1.45083 A9 2.11431 -0.00015 -0.00296 -0.00832 -0.01127 2.10304 A10 0.80867 0.00005 -0.00028 -0.00017 -0.00042 0.80824 A11 0.81516 0.00019 0.00092 0.00066 0.00167 0.81683 A12 0.72251 0.00005 -0.00175 -0.00052 -0.00220 0.72031 A13 2.13051 -0.00052 -0.00025 -0.00108 -0.00145 2.12906 A14 2.05853 0.00010 0.00416 -0.00023 0.00369 2.06221 A15 1.70688 -0.00030 0.00477 -0.00218 0.00256 1.70944 A16 1.90528 -0.00012 0.00365 -0.00254 0.00117 1.90645 A17 2.04836 0.00042 0.00524 0.00226 0.00726 2.05562 A18 1.71101 -0.00057 0.00291 -0.00263 0.00016 1.71117 A19 1.89283 -0.00038 0.00442 -0.00148 0.00289 1.89572 A20 1.85293 0.00064 0.01595 0.00636 0.02230 1.87523 A21 2.05569 0.00066 0.02272 0.00734 0.03005 2.08575 A22 1.47270 0.00051 0.01556 0.00609 0.02124 1.49393 A23 1.43940 0.00052 0.01956 0.00798 0.02743 1.46683 A24 0.89945 -0.00011 0.00106 -0.00106 -0.00003 0.89941 A25 1.00699 0.00004 0.00015 -0.00043 -0.00027 1.00672 A26 0.74814 0.00015 0.00251 -0.00016 0.00243 0.75057 A27 0.75437 0.00007 0.00185 -0.00043 0.00145 0.75582 A28 0.99980 0.00007 0.00039 -0.00029 0.00012 0.99992 A29 0.92971 0.00015 -0.00088 0.00047 -0.00038 0.92933 A30 2.08722 -0.00054 -0.00084 0.00191 0.00149 2.08871 A31 2.08066 0.00064 0.00007 0.00069 0.00097 2.08162 A32 2.16037 0.00068 -0.00590 0.00129 -0.00465 2.15571 A33 2.00766 -0.00058 -0.00057 -0.00136 -0.00147 2.00618 A34 2.22264 0.00052 0.00813 0.00402 0.01211 2.23474 A35 1.51841 0.00037 0.00290 0.00071 0.00353 1.52194 A36 1.45478 0.00014 0.00833 0.00559 0.01388 1.46866 A37 1.43820 -0.00025 0.00413 -0.00542 -0.00136 1.43683 A38 2.11812 0.00019 0.00070 -0.00714 -0.00636 2.11176 A39 0.80820 0.00016 0.00117 -0.00013 0.00107 0.80927 A40 0.81600 0.00037 0.00133 0.00033 0.00174 0.81774 A41 0.72276 0.00025 -0.00114 -0.00020 -0.00131 0.72145 A42 0.81402 0.00006 -0.00028 -0.00038 -0.00059 0.81343 A43 0.81601 0.00042 0.00039 0.00071 0.00118 0.81719 A44 2.25026 0.00035 0.00350 0.00142 0.00489 2.25515 A45 0.72170 0.00029 -0.00123 0.00018 -0.00102 0.72068 A46 2.18230 0.00053 -0.01079 -0.00011 -0.01096 2.17134 A47 1.53613 0.00028 0.00048 -0.00123 -0.00086 1.53527 A48 1.39958 0.00000 0.00861 -0.00119 0.00733 1.40692 A49 1.48172 -0.00004 0.00470 0.00274 0.00741 1.48914 A50 2.07474 0.00052 0.00552 -0.00211 0.00348 2.07821 A51 2.08791 -0.00047 -0.00036 0.00155 0.00135 2.08926 A52 2.07951 0.00054 0.00117 0.00087 0.00227 2.08178 A53 2.00579 -0.00055 -0.00004 -0.00154 -0.00123 2.00457 A54 0.89244 -0.00004 0.00213 -0.00037 0.00177 0.89420 A55 0.98531 0.00020 0.00216 0.00110 0.00333 0.98865 A56 1.69501 -0.00045 0.00632 -0.00134 0.00495 1.69995 A57 1.87689 0.00024 0.00944 0.00417 0.01357 1.89045 A58 0.74514 0.00030 0.00286 0.00078 0.00371 0.74886 A59 0.74108 0.00022 0.00315 0.00078 0.00405 0.74513 A60 2.11843 0.00024 0.01081 0.00243 0.01324 2.13167 A61 0.99050 0.00027 0.00206 0.00132 0.00342 0.99392 A62 0.91005 0.00037 0.00092 0.00233 0.00333 0.91339 A63 1.86429 -0.00011 0.00910 0.00112 0.01025 1.87454 A64 1.49762 0.00005 0.00821 0.00362 0.01175 1.50938 A65 1.68768 -0.00012 0.00806 0.00016 0.00822 1.69590 A66 1.90695 0.00020 0.00621 0.00124 0.00742 1.91436 A67 1.87521 0.00016 0.00828 0.00073 0.00910 1.88431 A68 1.53307 -0.00001 0.00467 0.00027 0.00475 1.53782 A69 2.12580 -0.00043 0.00154 -0.00019 0.00105 2.12685 A70 2.05854 0.00020 0.00356 -0.00026 0.00316 2.06170 A71 2.05954 0.00018 0.00232 0.00100 0.00324 2.06278 A72 0.70900 -0.00013 -0.00383 -0.00361 -0.00740 0.70161 A73 0.81536 0.00000 -0.00043 -0.00083 -0.00123 0.81413 A74 0.81411 0.00037 0.00041 0.00098 0.00145 0.81556 A75 2.23738 0.00024 0.00652 0.00178 0.00825 2.24563 A76 0.72095 0.00007 -0.00114 0.00014 -0.00092 0.72003 A77 0.84112 -0.00013 -0.00327 -0.00258 -0.00587 0.83525 A78 2.16360 0.00008 -0.00903 0.00000 -0.00895 2.15465 A79 1.48889 0.00022 0.00731 0.00271 0.00995 1.49885 A80 1.41543 -0.00012 0.00361 -0.00353 -0.00002 1.41541 A81 1.09271 0.00020 -0.00367 -0.00162 -0.00522 1.08749 A82 1.50089 -0.00013 0.00445 0.00051 0.00481 1.50571 A83 2.06153 0.00025 0.00372 -0.00179 0.00196 2.06349 A84 1.63573 0.00017 -0.00615 -0.00092 -0.00708 1.62865 A85 2.32751 0.00008 0.00423 0.00030 0.00446 2.33197 A86 1.07406 0.00031 0.00743 0.00139 0.00876 1.08282 A87 2.10141 -0.00018 -0.00204 0.00058 -0.00132 2.10010 A88 2.08564 0.00048 0.00151 0.00143 0.00325 2.08889 A89 2.01090 -0.00045 -0.00097 -0.00207 -0.00262 2.00829 D1 -3.10249 0.00005 -0.01206 -0.00161 -0.01377 -3.11627 D2 -0.28996 0.00011 0.02070 0.00213 0.02268 -0.26729 D3 -2.26219 -0.00049 -0.00302 -0.00397 -0.00709 -2.26928 D4 -1.92780 -0.00047 -0.00130 -0.00365 -0.00489 -1.93270 D5 0.48729 0.00061 -0.01168 -0.00244 -0.01402 0.47327 D6 -2.98337 0.00067 0.02108 0.00131 0.02243 -2.96094 D7 1.32759 0.00006 -0.00264 -0.00480 -0.00734 1.32025 D8 1.66198 0.00008 -0.00092 -0.00447 -0.00514 1.65684 D9 -1.29466 0.00048 -0.00526 0.00616 0.00082 -1.29384 D10 1.51786 0.00054 0.02751 0.00991 0.03727 1.55514 D11 -0.45437 -0.00006 0.00379 0.00380 0.00750 -0.44686 D12 -0.11998 -0.00004 0.00551 0.00413 0.00970 -0.11027 D13 2.55888 -0.00006 0.00233 0.00206 0.00444 2.56332 D14 3.00955 0.00011 0.00386 0.00275 0.00663 3.01619 D15 2.18542 -0.00008 -0.00644 -0.00011 -0.00660 2.17883 D16 -1.96275 0.00002 0.00369 0.00044 0.00408 -1.95867 D17 3.05490 -0.00001 0.00175 0.00223 0.00407 3.05898 D18 -2.77761 0.00016 0.00328 0.00291 0.00627 -2.77134 D19 2.68145 -0.00004 -0.00702 0.00006 -0.00696 2.67449 D20 -1.46672 0.00006 0.00311 0.00061 0.00372 -1.46301 D21 2.03739 0.00005 0.00469 0.00327 0.00800 2.04539 D22 2.48807 0.00021 0.00621 0.00395 0.01020 2.49826 D23 1.66394 0.00002 -0.00408 0.00110 -0.00303 1.66090 D24 -2.48424 0.00012 0.00604 0.00165 0.00764 -2.47659 D25 3.10503 0.00035 0.01422 0.00321 0.01750 3.12253 D26 -0.54202 -0.00088 0.01381 0.00554 0.01923 -0.52279 D27 1.22178 -0.00025 0.01538 -0.00056 0.01484 1.23663 D28 0.29069 0.00035 -0.01796 -0.00007 -0.01819 0.27250 D29 2.92683 -0.00089 -0.01838 0.00225 -0.01646 2.91037 D30 -1.59256 -0.00026 -0.01681 -0.00384 -0.02085 -1.61340 D31 2.23094 0.00080 0.00854 0.00787 0.01645 2.24739 D32 -1.41611 -0.00043 0.00813 0.01019 0.01818 -1.39793 D33 0.34769 0.00020 0.00969 0.00410 0.01379 0.36149 D34 1.87864 0.00090 0.00893 0.00932 0.01835 1.89700 D35 -1.76840 -0.00033 0.00852 0.01165 0.02009 -1.74832 D36 -0.00460 0.00030 0.01009 0.00555 0.01570 0.01110 D37 -2.68945 -0.00004 0.00783 0.00124 0.00914 -2.68031 D38 -1.67636 0.00013 0.00595 0.00133 0.00732 -1.66904 D39 -2.08725 0.00001 -0.00169 -0.00772 -0.00942 -2.09667 D40 1.46179 -0.00023 -0.00437 0.00024 -0.00403 1.45776 D41 2.47488 -0.00006 -0.00625 0.00034 -0.00584 2.46904 D42 2.06399 -0.00019 -0.01389 -0.00871 -0.02258 2.04141 D43 3.13936 -0.00002 0.00897 0.00474 0.01373 -3.13010 D44 -2.13073 0.00015 0.00708 0.00483 0.01191 -2.11882 D45 -2.54163 0.00002 -0.00055 -0.00422 -0.00482 -2.54645 D46 2.68071 -0.00003 0.00876 0.00544 0.01420 2.69491 D47 -2.58938 0.00015 0.00688 0.00553 0.01238 -2.57700 D48 -3.00028 0.00002 -0.00076 -0.00352 -0.00436 -3.00463 D49 -2.44003 0.00028 -0.00152 0.00314 0.00170 -2.43834 D50 2.42914 0.00013 0.00250 0.00053 0.00307 2.43221 D51 -3.10437 0.00003 -0.00383 -0.00265 -0.00641 -3.11078 D52 3.09123 0.00018 0.00572 0.00440 0.01010 3.10133 D53 1.67722 0.00002 0.00974 0.00179 0.01147 1.68869 D54 2.42690 -0.00008 0.00341 -0.00139 0.00199 2.42889 D55 -1.75888 0.00024 0.00005 0.00578 0.00583 -1.75304 D56 3.11030 0.00009 0.00407 0.00316 0.00721 3.11751 D57 -2.42321 -0.00002 -0.00227 -0.00001 -0.00227 -2.42548 D58 2.67461 -0.00005 -0.00585 0.00039 -0.00555 2.66906 D59 1.66232 0.00004 -0.00423 0.00026 -0.00408 1.65824 D60 2.18797 -0.00002 -0.00883 -0.00060 -0.00947 2.17850 D61 3.05749 -0.00002 0.00140 0.00184 0.00323 3.06072 D62 2.04520 0.00007 0.00302 0.00170 0.00470 2.04990 D63 2.57086 0.00001 -0.00158 0.00084 -0.00069 2.57016 D64 -2.77278 0.00009 0.00226 0.00212 0.00443 -2.76835 D65 2.49812 0.00018 0.00388 0.00199 0.00590 2.50402 D66 3.02377 0.00012 -0.00072 0.00112 0.00051 3.02428 D67 0.91959 0.00012 0.00210 0.00348 0.00559 0.92519 D68 -0.90219 -0.00038 -0.00321 -0.00587 -0.00908 -0.91127 D69 -2.53355 0.00004 -0.00223 -0.00490 -0.00717 -2.54072 D70 -2.98975 -0.00004 -0.00322 -0.00471 -0.00798 -2.99773 D71 -2.08968 0.00012 -0.00144 -0.00767 -0.00913 -2.09881 D72 2.05013 -0.00010 -0.01041 -0.00931 -0.01968 2.03045 D73 3.14056 -0.00006 0.00872 0.00441 0.01312 -3.12951 D74 2.68436 -0.00014 0.00773 0.00461 0.01231 2.69666 D75 -2.69876 0.00001 0.00951 0.00165 0.01116 -2.68760 D76 1.44105 -0.00021 0.00054 0.00000 0.00061 1.44166 D77 -2.12496 0.00004 0.00569 0.00400 0.00969 -2.11527 D78 -2.58116 -0.00004 0.00470 0.00420 0.00888 -2.57228 D79 -1.68109 0.00011 0.00648 0.00124 0.00774 -1.67335 D80 2.45873 -0.00011 -0.00249 -0.00041 -0.00282 2.45591 D81 1.98389 -0.00003 0.00569 0.00347 0.00904 1.99293 D82 -1.98439 0.00014 -0.00547 -0.00404 -0.00932 -1.99371 D83 0.33237 0.00019 0.01222 0.00557 0.01769 0.35006 D84 -0.01613 0.00019 0.01153 0.00637 0.01785 0.00171 D85 1.17715 -0.00002 0.02344 0.00378 0.02716 1.20431 D86 -1.66087 0.00012 -0.00435 0.00156 -0.00297 -1.66384 D87 2.26082 0.00061 0.00307 0.00512 0.00823 2.26905 D88 1.91231 0.00061 0.00239 0.00591 0.00840 1.92071 D89 3.10560 0.00040 0.01430 0.00333 0.01770 3.12330 D90 0.26758 0.00054 -0.01349 0.00111 -0.01242 0.25516 D91 -1.39179 -0.00059 0.00661 0.00660 0.01308 -1.37870 D92 -1.74029 -0.00059 0.00593 0.00740 0.01325 -1.72705 D93 -0.54700 -0.00080 0.01784 0.00481 0.02255 -0.52445 D94 2.89816 -0.00066 -0.00995 0.00259 -0.00757 2.89059 D95 -0.44089 -0.00010 0.00064 0.00316 0.00377 -0.43711 D96 0.26403 -0.00018 -0.00369 -0.00131 -0.00497 0.25907 D97 -2.29639 -0.00032 -0.00087 -0.00128 -0.00227 -2.29866 D98 1.29743 0.00016 0.00064 -0.00062 0.00009 1.29752 D99 -0.10944 -0.00002 0.00308 0.00401 0.00715 -0.10229 D100 0.59548 -0.00010 -0.00125 -0.00045 -0.00159 0.59389 D101 -1.96495 -0.00024 0.00157 -0.00042 0.00111 -1.96384 D102 1.62887 0.00024 0.00308 0.00023 0.00347 1.63234 D103 -1.25390 0.00027 -0.01380 0.00312 -0.01074 -1.26464 D104 -0.54898 0.00019 -0.01814 -0.00135 -0.01948 -0.56846 D105 -3.10941 0.00005 -0.01531 -0.00132 -0.01678 -3.12619 D106 0.48441 0.00053 -0.01380 -0.00066 -0.01442 0.46999 D107 1.58395 0.00013 0.01427 0.00514 0.01939 1.60334 D108 2.28887 0.00005 0.00994 0.00067 0.01065 2.29953 D109 -0.27155 -0.00009 0.01277 0.00070 0.01335 -0.25820 D110 -2.96092 0.00039 0.01427 0.00135 0.01571 -2.94521 Item Value Threshold Converged? Maximum Force 0.001644 0.000450 NO RMS Force 0.000321 0.000300 NO Maximum Displacement 0.026081 0.001800 NO RMS Displacement 0.005418 0.001200 NO Predicted change in Energy=-1.316505D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.450952 -0.749344 2.241127 2 6 0 -1.434633 -0.206734 1.446323 3 1 0 -0.690563 -1.510589 2.959611 4 1 0 0.430232 -0.175814 2.457980 5 6 0 -1.156604 0.756827 0.487491 6 1 0 -2.376212 -0.723314 1.379855 7 1 0 -1.950508 1.142407 -0.124735 8 1 0 -0.336574 1.432486 0.644411 9 6 0 -0.148991 -0.494910 -1.008170 10 6 0 0.823783 -1.091299 -0.218156 11 1 0 0.131889 0.258684 -1.720224 12 1 0 -1.031711 -1.051007 -1.263862 13 6 0 0.510751 -2.046395 0.723186 14 1 0 1.791267 -0.623629 -0.165399 15 1 0 1.281592 -2.481685 1.331098 16 1 0 -0.363630 -2.655523 0.592210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376142 0.000000 3 H 1.073837 2.131600 0.000000 4 H 1.073521 2.121822 1.813681 0.000000 5 C 2.416968 1.387483 3.386702 2.696423 0.000000 6 H 2.109288 1.076031 2.440665 3.055853 2.115319 7 H 3.380043 2.134135 4.258995 3.751806 1.074140 8 H 2.706098 2.129751 3.761270 2.542372 1.074052 9 C 3.273201 2.785759 4.131366 3.528670 2.195252 10 C 2.791049 2.941664 3.545032 2.855644 2.799185 11 H 4.128937 3.563372 5.070267 4.211316 2.604297 12 H 3.565562 2.867097 4.262079 4.093330 2.520139 13 C 2.216159 2.773409 2.594579 2.552463 3.270120 14 H 3.291613 3.630134 4.088014 2.989159 3.319919 15 H 2.613593 3.544933 2.735777 2.704019 4.140584 16 H 2.521918 2.805908 2.649970 3.203166 3.504840 6 7 8 9 10 6 H 0.000000 7 H 2.434323 0.000000 8 H 3.057528 1.811219 0.000000 9 C 3.273430 2.589736 2.545794 0.000000 10 C 3.595695 3.562985 2.908598 1.387836 0.000000 11 H 4.106748 2.768200 2.681188 1.074159 2.134801 12 H 2.984008 2.636829 3.208187 1.074159 2.130254 13 C 3.242887 4.116458 3.581450 2.416601 1.377071 14 H 4.445855 4.137803 3.067753 2.119299 1.075882 15 H 4.058790 5.069513 4.290774 3.386150 2.131420 16 H 2.899017 4.178093 4.088432 2.697319 2.124486 11 12 13 14 15 11 H 0.000000 12 H 1.810393 0.000000 13 C 3.380411 2.705245 0.000000 14 H 2.439158 3.059163 2.110347 0.000000 15 H 4.259343 3.759259 1.073885 2.439599 0.000000 16 H 3.753064 2.542795 1.073655 3.057146 1.811886 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.083268 1.200631 0.270859 2 6 0 1.431819 0.004813 -0.314206 3 1 0 1.356675 2.131438 -0.189548 4 1 0 0.923142 1.243786 1.331492 5 6 0 1.069968 -1.216061 0.236829 6 1 0 1.751373 0.016310 -1.341628 7 1 0 1.346822 -2.126954 -0.260568 8 1 0 0.955059 -1.298209 1.301552 9 6 0 -1.074458 -1.208608 -0.232755 10 6 0 -1.443046 0.014784 0.309040 11 1 0 -1.373032 -2.118170 0.254450 12 1 0 -0.930522 -1.291163 -1.294021 13 6 0 -1.066683 1.207740 -0.266747 14 1 0 -1.809294 0.031867 1.320521 15 1 0 -1.353838 2.140501 0.181281 16 1 0 -0.871591 1.250799 -1.321649 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5543834 3.6553164 2.3285309 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 227.5512456183 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) = -231.614740721 A.U. after 11 cycles Convg = 0.4718D-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 0.002487042 -0.004246355 -0.005708965 2 6 -0.000567972 0.000226113 -0.001538840 3 1 -0.000215051 0.000006794 0.000095309 4 1 0.000696647 -0.001459245 -0.000656147 5 6 0.006374108 -0.009261406 -0.008450731 6 1 -0.000347395 0.000315497 0.000758033 7 1 -0.000004374 0.000270256 -0.000039474 8 1 0.000594161 -0.001051203 -0.001468393 9 6 -0.005710977 0.007248542 0.010686035 10 6 -0.000755115 0.000909967 0.000198593 11 1 -0.000160317 0.000276815 -0.000029279 12 1 -0.000039236 0.001006164 0.000668094 13 6 -0.002801969 0.004819466 0.004295218 14 1 -0.000054660 0.000137619 0.000015368 15 1 0.000122919 0.000391622 0.000492024 16 1 0.000382191 0.000409353 0.000683156 ------------------------------------------------------------------- Cartesian Forces: Max 0.010686035 RMS 0.003285201 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002953900 RMS 0.000506933 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 6 7 8 DE= -2.87D-04 DEPred=-1.32D-04 R= 2.18D+00 SS= 1.41D+00 RLast= 1.71D-01 DXNew= 2.4000D+00 5.1437D-01 Trust test= 2.18D+00 RLast= 1.71D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00629 0.01345 0.01888 0.02286 0.02693 Eigenvalues --- 0.02890 0.03567 0.03985 0.04067 0.04304 Eigenvalues --- 0.04364 0.04567 0.04848 0.05262 0.05305 Eigenvalues --- 0.05692 0.05997 0.06106 0.06444 0.06740 Eigenvalues --- 0.07308 0.07633 0.09473 0.09571 0.10049 Eigenvalues --- 0.10761 0.24800 0.25538 0.26082 0.26112 Eigenvalues --- 0.26912 0.27686 0.28389 0.29136 0.30437 Eigenvalues --- 0.32120 0.32194 0.33712 0.36279 0.36722 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-2.95821763D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.90641 -2.95890 2.68504 -1.63255 Iteration 1 RMS(Cart)= 0.00677317 RMS(Int)= 0.00017649 Iteration 2 RMS(Cart)= 0.00003816 RMS(Int)= 0.00016778 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016778 Iteration 1 RMS(Cart)= 0.00000126 RMS(Int)= 0.00000501 Iteration 2 RMS(Cart)= 0.00000101 RMS(Int)= 0.00000540 Iteration 3 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000619 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.60053 0.00029 0.00045 0.00002 0.00053 2.60106 R2 2.02926 0.00036 -0.00018 0.00046 0.00041 2.02967 R3 2.02866 0.00044 -0.00056 -0.00079 -0.00109 2.02757 R4 5.27432 -0.00100 -0.00400 0.00166 -0.00247 5.27185 R5 4.18793 -0.00151 -0.00010 0.00000 -0.00007 4.18786 R6 4.93897 -0.00092 0.00957 -0.00037 0.00922 4.94819 R7 4.76573 -0.00110 -0.01122 -0.00156 -0.01278 4.75295 R8 2.62196 0.00011 -0.00377 -0.00061 -0.00439 2.61758 R9 2.03340 0.00005 -0.00560 0.00529 0.00007 2.03348 R10 5.26432 -0.00156 -0.00233 0.00169 -0.00070 5.26363 R11 5.55894 -0.00038 -0.00117 0.00342 0.00215 5.56109 R12 5.41803 -0.00083 -0.02267 -0.00277 -0.02526 5.39277 R13 5.24098 -0.00067 0.00879 0.00491 0.01383 5.25481 R14 5.30240 -0.00038 0.00669 0.00547 0.01231 5.31471 R15 4.90304 -0.00073 0.01363 0.00309 0.01658 4.91963 R16 5.39638 -0.00082 -0.02798 -0.00258 -0.03049 5.36590 R17 4.82346 -0.00132 -0.03125 -0.00723 -0.03843 4.78503 R18 2.02983 0.00077 -0.00076 0.00092 0.00037 2.03020 R19 2.02966 0.00058 -0.00091 -0.00090 -0.00152 2.02814 R20 4.14843 -0.00295 0.00001 0.00000 -0.00005 4.14837 R21 5.28969 -0.00168 -0.01023 -0.00033 -0.01047 5.27922 R22 4.92141 -0.00178 0.00480 -0.00043 0.00424 4.92564 R23 4.76237 -0.00195 -0.01370 -0.00246 -0.01598 4.74640 R24 6.12817 -0.00006 0.03811 0.01554 0.05309 6.18126 R25 4.89389 -0.00168 0.01355 0.00153 0.01482 4.90871 R26 4.81085 -0.00216 -0.02875 -0.00725 -0.03586 4.77500 R27 5.49645 -0.00115 -0.04804 -0.00976 -0.05767 5.43879 R28 2.62263 0.00020 -0.00489 0.00072 -0.00428 2.61835 R29 2.02987 0.00085 -0.00089 0.00110 0.00036 2.03023 R30 2.02987 0.00034 -0.00171 -0.00026 -0.00175 2.02812 R31 2.60229 0.00019 -0.00008 -0.00061 -0.00084 2.60144 R32 2.03312 0.00001 -0.00125 0.00114 -0.00011 2.03301 R33 2.02935 0.00052 -0.00028 0.00080 0.00060 2.02995 R34 2.02891 0.00015 -0.00162 0.00009 -0.00143 2.02748 A1 2.10186 -0.00023 0.00219 -0.00151 0.00010 2.10196 A2 2.08605 0.00038 0.00542 -0.00044 0.00473 2.09078 A3 2.13423 0.00042 0.00298 0.00263 0.00552 2.13975 A4 2.01167 -0.00032 -0.00445 0.00184 -0.00288 2.00879 A5 2.22007 0.00040 0.00847 0.00125 0.00973 2.22980 A6 1.48169 0.00017 0.00801 0.00306 0.01104 1.49273 A7 1.48005 0.00009 0.00512 0.00047 0.00579 1.48584 A8 1.45083 -0.00032 -0.01826 -0.00497 -0.02305 1.42778 A9 2.10304 0.00002 -0.01711 -0.00374 -0.02089 2.08215 A10 0.80824 0.00026 -0.00011 -0.00024 -0.00037 0.80787 A11 0.81683 0.00029 0.00203 -0.00060 0.00134 0.81818 A12 0.72031 0.00023 -0.00137 0.00087 -0.00061 0.71970 A13 2.12906 -0.00037 -0.00245 0.00013 -0.00228 2.12679 A14 2.06221 0.00001 0.00015 0.00023 0.00065 2.06287 A15 1.70944 -0.00017 -0.00181 -0.00061 -0.00248 1.70696 A16 1.90645 -0.00007 -0.00205 -0.00142 -0.00367 1.90279 A17 2.05562 0.00026 0.00612 -0.00005 0.00637 2.06199 A18 1.71117 -0.00045 -0.00350 -0.00170 -0.00511 1.70605 A19 1.89572 -0.00036 -0.00015 -0.00175 -0.00191 1.89381 A20 1.87523 0.00040 0.01655 0.00229 0.01889 1.89411 A21 2.08575 0.00043 0.02070 0.00363 0.02436 2.11011 A22 1.49393 0.00026 0.01513 0.00223 0.01798 1.51191 A23 1.46683 0.00026 0.02012 0.00509 0.02534 1.49217 A24 0.89941 0.00019 -0.00162 -0.00043 -0.00201 0.89740 A25 1.00672 0.00025 -0.00031 -0.00105 -0.00139 1.00533 A26 0.75057 0.00023 0.00136 -0.00002 0.00123 0.75180 A27 0.75582 0.00015 0.00045 -0.00110 -0.00071 0.75511 A28 0.99992 0.00027 0.00018 -0.00010 0.00006 0.99998 A29 0.92933 0.00028 0.00147 -0.00065 0.00079 0.93013 A30 2.08871 -0.00040 0.00410 -0.00051 0.00280 2.09151 A31 2.08162 0.00032 0.00290 0.00022 0.00278 2.08441 A32 2.15571 0.00079 -0.00035 0.00139 0.00096 2.15668 A33 2.00618 -0.00038 -0.00185 0.00135 -0.00087 2.00531 A34 2.23474 0.00054 0.00911 0.00092 0.00996 2.24470 A35 1.52194 0.00019 0.00101 -0.00002 0.00127 1.52322 A36 1.46866 0.00008 0.01176 0.00129 0.01315 1.48181 A37 1.43683 -0.00019 -0.01009 -0.00325 -0.01314 1.42369 A38 2.11176 0.00034 -0.01402 -0.00342 -0.01758 2.09418 A39 0.80927 0.00039 0.00038 0.00030 0.00064 0.80992 A40 0.81774 0.00047 0.00169 0.00026 0.00187 0.81961 A41 0.72145 0.00043 -0.00059 0.00076 0.00013 0.72158 A42 0.81343 0.00033 -0.00057 -0.00035 -0.00104 0.81240 A43 0.81719 0.00051 0.00198 0.00007 0.00197 0.81916 A44 2.25515 0.00041 0.00304 -0.00097 0.00200 2.25715 A45 0.72068 0.00045 0.00022 0.00073 0.00090 0.72159 A46 2.17134 0.00069 -0.00470 -0.00029 -0.00510 2.16624 A47 1.53527 0.00012 -0.00315 -0.00101 -0.00386 1.53141 A48 1.40692 0.00003 -0.00091 -0.00041 -0.00117 1.40574 A49 1.48914 -0.00007 0.00571 -0.00037 0.00548 1.49462 A50 2.07821 0.00060 -0.00308 -0.00041 -0.00360 2.07461 A51 2.08926 -0.00037 0.00327 -0.00041 0.00262 2.09187 A52 2.08178 0.00023 0.00388 -0.00009 0.00346 2.08524 A53 2.00457 -0.00033 -0.00258 0.00165 -0.00139 2.00318 A54 0.89420 0.00022 0.00006 -0.00019 -0.00014 0.89407 A55 0.98865 0.00037 0.00329 0.00064 0.00385 0.99250 A56 1.69995 -0.00038 0.00022 -0.00076 -0.00057 1.69938 A57 1.89045 0.00011 0.01017 0.00107 0.01126 1.90171 A58 0.74886 0.00029 0.00318 -0.00033 0.00277 0.75163 A59 0.74513 0.00029 0.00331 0.00021 0.00333 0.74846 A60 2.13167 0.00013 0.00776 -0.00006 0.00766 2.13933 A61 0.99392 0.00041 0.00363 0.00011 0.00370 0.99762 A62 0.91339 0.00045 0.00546 0.00086 0.00630 0.91968 A63 1.87454 -0.00016 0.00643 0.00019 0.00651 1.88105 A64 1.50938 -0.00004 0.00848 0.00109 0.00970 1.51908 A65 1.69590 -0.00005 0.00357 0.00045 0.00402 1.69991 A66 1.91436 0.00009 0.00373 -0.00018 0.00355 1.91792 A67 1.88431 0.00014 0.00537 0.00033 0.00555 1.88986 A68 1.53782 -0.00011 0.00094 -0.00055 0.00067 1.53849 A69 2.12685 -0.00034 -0.00044 0.00057 0.00048 2.12732 A70 2.06170 0.00012 0.00070 0.00065 0.00156 2.06327 A71 2.06278 0.00009 0.00245 -0.00128 0.00119 2.06398 A72 0.70161 0.00004 -0.00746 -0.00164 -0.00914 0.69247 A73 0.81413 0.00018 -0.00132 -0.00099 -0.00234 0.81179 A74 0.81556 0.00039 0.00256 -0.00028 0.00215 0.81771 A75 2.24563 0.00022 0.00448 -0.00118 0.00335 2.24898 A76 0.72003 0.00023 0.00003 0.00065 0.00055 0.72058 A77 0.83525 0.00006 -0.00547 -0.00205 -0.00742 0.82784 A78 2.15465 0.00023 -0.00355 0.00070 -0.00300 2.15165 A79 1.49885 0.00005 0.00610 0.00136 0.00753 1.50638 A80 1.41541 -0.00005 -0.00631 -0.00164 -0.00778 1.40763 A81 1.08749 0.00032 -0.00342 -0.00094 -0.00451 1.08298 A82 1.50571 -0.00016 0.00087 -0.00202 -0.00092 1.50478 A83 2.06349 0.00031 -0.00258 -0.00027 -0.00300 2.06049 A84 1.62865 0.00012 -0.00415 -0.00078 -0.00496 1.62368 A85 2.33197 0.00012 0.00099 -0.00038 0.00072 2.33269 A86 1.08282 0.00013 0.00423 0.00091 0.00524 1.08806 A87 2.10010 -0.00011 0.00105 -0.00054 0.00033 2.10042 A88 2.08889 0.00017 0.00483 -0.00165 0.00277 2.09166 A89 2.00829 -0.00020 -0.00396 0.00235 -0.00211 2.00618 D1 -3.11627 0.00022 -0.00735 0.00113 -0.00612 -3.12238 D2 -0.26729 -0.00014 0.01178 0.00234 0.01426 -0.25303 D3 -2.26928 -0.00052 -0.00714 -0.00010 -0.00713 -2.27641 D4 -1.93270 -0.00042 -0.00580 0.00038 -0.00555 -1.93825 D5 0.47327 0.00074 -0.01120 0.00093 -0.01037 0.46290 D6 -2.96094 0.00038 0.00793 0.00215 0.01001 -2.95093 D7 1.32025 0.00001 -0.01099 -0.00030 -0.01138 1.30887 D8 1.65684 0.00010 -0.00965 0.00018 -0.00980 1.64703 D9 -1.29384 0.00060 0.00752 0.00626 0.01391 -1.27993 D10 1.55514 0.00024 0.02664 0.00747 0.03429 1.58942 D11 -0.44686 -0.00013 0.00773 0.00502 0.01290 -0.43396 D12 -0.11027 -0.00003 0.00907 0.00550 0.01448 -0.09580 D13 2.56332 -0.00013 0.00497 -0.00197 0.00302 2.56634 D14 3.01619 -0.00002 0.00684 -0.00184 0.00489 3.02108 D15 2.17883 -0.00006 -0.00282 -0.00381 -0.00657 2.17226 D16 -1.95867 -0.00006 0.00205 -0.00305 -0.00088 -1.95955 D17 3.05898 0.00002 0.00477 0.00406 0.00874 3.06772 D18 -2.77134 0.00013 0.00664 0.00419 0.01061 -2.76073 D19 2.67449 0.00009 -0.00302 0.00222 -0.00085 2.67364 D20 -1.46301 0.00008 0.00184 0.00299 0.00484 -1.45817 D21 2.04539 -0.00004 0.00784 0.00233 0.01019 2.05558 D22 2.49826 0.00007 0.00971 0.00246 0.01205 2.51032 D23 1.66090 0.00003 0.00005 0.00049 0.00060 1.66150 D24 -2.47659 0.00003 0.00491 0.00126 0.00629 -2.47031 D25 3.12253 0.00015 0.01099 -0.00044 0.01044 3.13296 D26 -0.52279 -0.00096 0.01828 0.00228 0.02069 -0.50209 D27 1.23663 -0.00042 0.00644 -0.00109 0.00532 1.24194 D28 0.27250 0.00055 -0.00737 -0.00169 -0.00902 0.26348 D29 2.91037 -0.00056 -0.00007 0.00103 0.00124 2.91161 D30 -1.61340 -0.00002 -0.01192 -0.00234 -0.01414 -1.62754 D31 2.24739 0.00076 0.01619 0.00283 0.01897 2.26636 D32 -1.39793 -0.00036 0.02348 0.00555 0.02923 -1.36870 D33 0.36149 0.00019 0.01164 0.00218 0.01385 0.37534 D34 1.89700 0.00076 0.01920 0.00338 0.02251 1.91951 D35 -1.74832 -0.00035 0.02649 0.00611 0.03277 -1.71555 D36 0.01110 0.00019 0.01465 0.00273 0.01739 0.02849 D37 -2.68031 -0.00015 0.00587 -0.00119 0.00461 -2.67571 D38 -1.66904 0.00008 0.00546 0.00003 0.00542 -1.66361 D39 -2.09667 -0.00001 -0.01452 -0.00263 -0.01715 -2.11382 D40 1.45776 -0.00023 0.00011 -0.00201 -0.00205 1.45571 D41 2.46904 0.00000 -0.00030 -0.00079 -0.00123 2.46781 D42 2.04141 -0.00009 -0.02028 -0.00345 -0.02381 2.01760 D43 -3.13010 -0.00007 0.01211 0.00226 0.01438 -3.11572 D44 -2.11882 0.00016 0.01171 0.00348 0.01520 -2.10362 D45 -2.54645 0.00007 -0.00827 0.00083 -0.00738 -2.55383 D46 2.69491 -0.00006 0.01333 0.00228 0.01563 2.71054 D47 -2.57700 0.00017 0.01292 0.00350 0.01645 -2.56055 D48 -3.00463 0.00008 -0.00706 0.00084 -0.00613 -3.01076 D49 -2.43834 0.00027 0.00604 0.00043 0.00643 -2.43191 D50 2.43221 0.00002 0.00245 -0.00117 0.00112 2.43333 D51 -3.11078 0.00003 -0.00558 -0.00199 -0.00772 -3.11849 D52 3.10133 0.00014 0.01007 0.00292 0.01305 3.11438 D53 1.68869 -0.00012 0.00648 0.00131 0.00774 1.69643 D54 2.42889 -0.00010 -0.00155 0.00049 -0.00109 2.42780 D55 -1.75304 0.00027 0.01108 0.00283 0.01396 -1.73909 D56 3.11751 0.00001 0.00749 0.00123 0.00865 3.12615 D57 -2.42548 0.00003 -0.00054 0.00041 -0.00019 -2.42567 D58 2.66906 0.00011 -0.00236 0.00255 0.00025 2.66931 D59 1.65824 0.00008 -0.00171 0.00093 -0.00063 1.65761 D60 2.17850 0.00005 -0.00476 -0.00323 -0.00798 2.17053 D61 3.06072 0.00002 0.00366 0.00409 0.00778 3.06850 D62 2.04990 -0.00001 0.00431 0.00247 0.00690 2.05680 D63 2.57016 -0.00004 0.00126 -0.00169 -0.00045 2.56971 D64 -2.76835 0.00010 0.00455 0.00413 0.00860 -2.75975 D65 2.50402 0.00006 0.00521 0.00251 0.00772 2.51173 D66 3.02428 0.00004 0.00216 -0.00165 0.00037 3.02465 D67 0.92519 -0.00010 0.00800 0.00128 0.00927 0.93445 D68 -0.91127 -0.00013 -0.01278 -0.00336 -0.01618 -0.92745 D69 -2.54072 0.00008 -0.01018 0.00007 -0.01019 -2.55092 D70 -2.99773 0.00006 -0.01018 0.00025 -0.00995 -3.00768 D71 -2.09881 0.00006 -0.01448 -0.00270 -0.01735 -2.11616 D72 2.03045 -0.00005 -0.02058 -0.00141 -0.02216 2.00829 D73 -3.12951 -0.00007 0.01131 0.00197 0.01333 -3.11619 D74 2.69666 -0.00009 0.01132 0.00215 0.01357 2.71023 D75 -2.68760 -0.00009 0.00702 -0.00080 0.00617 -2.68142 D76 1.44166 -0.00021 0.00092 0.00049 0.00136 1.44302 D77 -2.11527 0.00012 0.00937 0.00280 0.01218 -2.10309 D78 -2.57228 0.00010 0.00937 0.00298 0.01242 -2.55985 D79 -1.67335 0.00010 0.00507 0.00003 0.00502 -1.66833 D80 2.45591 -0.00002 -0.00103 0.00132 0.00021 2.45612 D81 1.99293 0.00009 0.00774 0.00270 0.01053 2.00346 D82 -1.99371 0.00001 -0.00875 -0.00220 -0.01111 -2.00483 D83 0.35006 0.00020 0.01483 0.00273 0.01757 0.36762 D84 0.00171 0.00017 0.01621 0.00332 0.01965 0.02137 D85 1.20431 -0.00023 0.01673 0.00123 0.01792 1.22223 D86 -1.66384 0.00026 0.00192 0.00167 0.00377 -1.66007 D87 2.26905 0.00063 0.00949 0.00059 0.00994 2.27899 D88 1.92071 0.00059 0.01087 0.00119 0.01203 1.93274 D89 3.12330 0.00019 0.01139 -0.00090 0.01029 3.13360 D90 0.25516 0.00069 -0.00342 -0.00046 -0.00386 0.25130 D91 -1.37870 -0.00048 0.01621 0.00357 0.01996 -1.35875 D92 -1.72705 -0.00052 0.01759 0.00417 0.02204 -1.70501 D93 -0.52445 -0.00092 0.01811 0.00208 0.02031 -0.50414 D94 2.89059 -0.00042 0.00330 0.00252 0.00615 2.89674 D95 -0.43711 -0.00013 0.00550 0.00477 0.01030 -0.42682 D96 0.25907 -0.00009 -0.00339 0.00069 -0.00270 0.25637 D97 -2.29866 -0.00030 -0.00136 0.00270 0.00155 -2.29711 D98 1.29752 0.00008 -0.00199 0.00172 -0.00038 1.29714 D99 -0.10229 0.00000 0.00808 0.00529 0.01323 -0.08906 D100 0.59389 0.00004 -0.00081 0.00122 0.00023 0.59412 D101 -1.96384 -0.00017 0.00122 0.00323 0.00448 -1.95935 D102 1.63234 0.00022 0.00058 0.00224 0.00255 1.63490 D103 -1.26464 0.00047 -0.00096 0.00447 0.00356 -1.26108 D104 -0.56846 0.00051 -0.00985 0.00039 -0.00944 -0.57790 D105 -3.12619 0.00030 -0.00782 0.00240 -0.00518 -3.13137 D106 0.46999 0.00069 -0.00846 0.00142 -0.00711 0.46288 D107 1.60334 -0.00002 0.01348 0.00432 0.01778 1.62112 D108 2.29953 0.00002 0.00459 0.00024 0.00478 2.30431 D109 -0.25820 -0.00019 0.00662 0.00225 0.00903 -0.24917 D110 -2.94521 0.00020 0.00599 0.00127 0.00710 -2.93811 Item Value Threshold Converged? Maximum Force 0.000647 0.000450 NO RMS Force 0.000165 0.000300 YES Maximum Displacement 0.034643 0.001800 NO RMS Displacement 0.006774 0.001200 NO Predicted change in Energy=-6.377185D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.460413 -0.754772 2.237728 2 6 0 -1.441507 -0.206965 1.442811 3 1 0 -0.704519 -1.512168 2.959089 4 1 0 0.428529 -0.193000 2.450818 5 6 0 -1.156295 0.755024 0.487875 6 1 0 -2.391870 -0.708865 1.389587 7 1 0 -1.946330 1.154943 -0.120490 8 1 0 -0.322359 1.414154 0.636064 9 6 0 -0.148904 -0.497378 -1.007340 10 6 0 0.825607 -1.083762 -0.215957 11 1 0 0.125457 0.253056 -1.725535 12 1 0 -1.034461 -1.051968 -1.252382 13 6 0 0.519770 -2.042320 0.723579 14 1 0 1.792872 -0.615132 -0.169248 15 1 0 1.293955 -2.473905 1.330443 16 1 0 -0.350395 -2.656784 0.595705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376420 0.000000 3 H 1.074057 2.132089 0.000000 4 H 1.072945 2.124455 1.811724 0.000000 5 C 2.413653 1.385161 3.383956 2.695099 0.000000 6 H 2.109971 1.076070 2.440448 3.057283 2.117239 7 H 3.378780 2.133905 4.259035 3.750804 1.074336 8 H 2.699745 2.128699 3.755775 2.537736 1.073248 9 C 3.270131 2.785391 4.131714 3.519223 2.195225 10 C 2.789741 2.942803 3.550455 2.839510 2.793645 11 H 4.131152 3.564465 5.074502 4.211026 2.606538 12 H 3.549469 2.853731 4.249368 4.073310 2.511685 13 C 2.216120 2.780725 2.603354 2.532126 3.269539 14 H 3.300050 3.636831 4.102210 2.984019 3.317638 15 H 2.618471 3.554489 2.751603 2.684535 4.140003 16 H 2.515153 2.812424 2.649742 3.180943 3.507354 6 7 8 9 10 6 H 0.000000 7 H 2.439799 0.000000 8 H 3.059065 1.810206 0.000000 9 C 3.289511 2.597577 2.526820 0.000000 10 C 3.615312 3.564345 2.878082 1.385571 0.000000 11 H 4.119006 2.771618 2.669426 1.074351 2.134507 12 H 2.990030 2.642564 3.186703 1.073232 2.129564 13 C 3.270982 4.125118 3.558659 2.414550 1.376625 14 H 4.466634 4.137291 3.039857 2.118197 1.075824 15 H 4.087074 5.076730 4.267509 3.384336 2.131478 16 H 2.931255 4.193949 4.071234 2.696922 2.125129 11 12 13 14 15 11 H 0.000000 12 H 1.808970 0.000000 13 C 3.379703 2.702009 0.000000 14 H 2.440503 3.059055 2.110638 0.000000 15 H 4.259191 3.756915 1.074203 2.439883 0.000000 16 H 3.752567 2.541418 1.072896 3.057301 1.810296 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.077460 1.204235 0.266730 2 6 0 1.435495 0.007367 -0.311070 3 1 0 1.355942 2.134640 -0.191955 4 1 0 0.898113 1.253537 1.323430 5 6 0 1.072906 -1.209297 0.242941 6 1 0 1.781782 0.018119 -1.329841 7 1 0 1.363193 -2.124121 -0.239790 8 1 0 0.930149 -1.283923 1.304031 9 6 0 -1.068468 -1.210649 -0.240307 10 6 0 -1.441620 0.006217 0.307234 11 1 0 -1.367172 -2.125823 0.236623 12 1 0 -0.908399 -1.286580 -1.298816 13 6 0 -1.074243 1.203780 -0.263706 14 1 0 -1.817446 0.016588 1.315224 15 1 0 -1.369434 2.133079 0.187048 16 1 0 -0.875903 1.254566 -1.316885 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5645436 3.6542351 2.3289461 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 227.6526196501 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) = -231.614914776 A.U. after 12 cycles Convg = 0.1913D-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 0.003697011 -0.005318495 -0.005561453 2 6 -0.000413136 0.000267710 0.000632830 3 1 -0.000233190 -0.000106162 -0.000175062 4 1 0.000210713 -0.000441970 -0.000215755 5 6 0.006429897 -0.007983156 -0.009940440 6 1 -0.000050500 0.000252669 0.000098910 7 1 0.000121288 -0.000101688 -0.000201972 8 1 0.000323604 -0.000319702 -0.000540938 9 6 -0.006772778 0.008171632 0.009562313 10 6 0.000264309 -0.000387199 -0.000628901 11 1 -0.000067509 0.000355743 0.000303080 12 1 -0.000062919 0.000149648 0.000210706 13 6 -0.003419682 0.004356923 0.005691793 14 1 -0.000146907 0.000342718 0.000220070 15 1 0.000006457 0.000694856 0.000489720 16 1 0.000113342 0.000066471 0.000055098 ------------------------------------------------------------------- Cartesian Forces: Max 0.009940440 RMS 0.003377112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003037544 RMS 0.000507877 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 7 8 9 DE= -1.74D-04 DEPred=-6.38D-05 R= 2.73D+00 SS= 1.41D+00 RLast= 1.82D-01 DXNew= 2.4000D+00 5.4614D-01 Trust test= 2.73D+00 RLast= 1.82D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00491 0.01319 0.01883 0.02401 0.02683 Eigenvalues --- 0.02835 0.03410 0.03559 0.03966 0.04060 Eigenvalues --- 0.04351 0.04410 0.04775 0.05259 0.05391 Eigenvalues --- 0.05717 0.06021 0.06143 0.06432 0.06727 Eigenvalues --- 0.07342 0.07514 0.09354 0.09488 0.10002 Eigenvalues --- 0.10603 0.24767 0.25560 0.26108 0.26157 Eigenvalues --- 0.26916 0.27644 0.28416 0.29185 0.30351 Eigenvalues --- 0.32080 0.32165 0.33699 0.36497 0.38478 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-8.36952133D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.56329 -0.81769 0.23102 0.08370 -0.06032 Iteration 1 RMS(Cart)= 0.00336432 RMS(Int)= 0.00002687 Iteration 2 RMS(Cart)= 0.00000892 RMS(Int)= 0.00002349 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002349 Iteration 1 RMS(Cart)= 0.00000126 RMS(Int)= 0.00000504 Iteration 2 RMS(Cart)= 0.00000101 RMS(Int)= 0.00000543 Iteration 3 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000622 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.60106 0.00057 0.00105 -0.00016 0.00090 2.60196 R2 2.02967 0.00037 0.00047 -0.00048 -0.00001 2.02967 R3 2.02757 0.00038 -0.00039 -0.00025 -0.00059 2.02698 R4 5.27185 -0.00084 0.00326 0.00055 0.00379 5.27564 R5 4.18786 -0.00167 -0.00004 0.00000 -0.00001 4.18785 R6 4.94819 -0.00117 0.00177 -0.00389 -0.00208 4.94611 R7 4.75295 -0.00093 -0.00697 0.00002 -0.00693 4.74602 R8 2.61758 0.00101 -0.00098 0.00070 -0.00029 2.61729 R9 2.03348 -0.00001 0.00059 -0.00085 -0.00026 2.03321 R10 5.26363 -0.00124 0.00314 0.00002 0.00319 5.26682 R11 5.56109 -0.00037 0.00795 -0.00132 0.00659 5.56769 R12 5.39277 -0.00045 -0.00830 -0.00020 -0.00850 5.38427 R13 5.25481 -0.00066 0.00879 0.00058 0.00936 5.26417 R14 5.31471 -0.00027 0.00627 0.00308 0.00936 5.32407 R15 4.91963 -0.00097 0.00549 -0.00037 0.00514 4.92476 R16 5.36590 -0.00055 -0.00860 0.00086 -0.00774 5.35816 R17 4.78503 -0.00106 -0.01665 -0.00160 -0.01825 4.76678 R18 2.03020 0.00076 0.00053 -0.00061 -0.00007 2.03013 R19 2.02814 0.00060 -0.00054 -0.00026 -0.00072 2.02742 R20 4.14837 -0.00304 -0.00004 0.00000 0.00001 4.14838 R21 5.27922 -0.00136 0.00050 -0.00173 -0.00119 5.27803 R22 4.92564 -0.00197 0.00111 -0.00323 -0.00210 4.92355 R23 4.74640 -0.00165 -0.00913 0.00041 -0.00870 4.73770 R24 6.18126 -0.00027 0.01960 0.00362 0.02324 6.20450 R25 4.90871 -0.00190 0.00487 -0.00238 0.00249 4.91120 R26 4.77500 -0.00179 -0.01677 -0.00187 -0.01863 4.75637 R27 5.43879 -0.00070 -0.01941 -0.00445 -0.02386 5.41493 R28 2.61835 0.00100 -0.00092 0.00041 -0.00054 2.61781 R29 2.03023 0.00084 0.00044 -0.00047 -0.00002 2.03020 R30 2.02812 0.00048 -0.00056 -0.00016 -0.00069 2.02743 R31 2.60144 0.00070 0.00058 0.00025 0.00083 2.60227 R32 2.03301 0.00003 0.00008 0.00000 0.00008 2.03309 R33 2.02995 0.00045 0.00045 -0.00048 -0.00004 2.02991 R34 2.02748 0.00030 -0.00034 -0.00019 -0.00053 2.02695 A1 2.10196 -0.00020 -0.00033 -0.00045 -0.00080 2.10115 A2 2.09078 0.00000 0.00187 -0.00029 0.00158 2.09236 A3 2.13975 0.00041 0.00385 0.00073 0.00454 2.14430 A4 2.00879 -0.00004 -0.00069 0.00098 0.00026 2.00906 A5 2.22980 0.00044 0.00272 -0.00010 0.00260 2.23239 A6 1.49273 0.00014 0.00361 0.00123 0.00483 1.49756 A7 1.48584 0.00009 0.00139 -0.00114 0.00027 1.48611 A8 1.42778 0.00000 -0.01006 -0.00225 -0.01229 1.41549 A9 2.08215 0.00031 -0.00881 -0.00098 -0.00981 2.07234 A10 0.80787 0.00035 -0.00014 -0.00003 -0.00017 0.80770 A11 0.81818 0.00032 0.00027 -0.00003 0.00023 0.81841 A12 0.71970 0.00031 0.00023 0.00061 0.00082 0.72052 A13 2.12679 -0.00020 -0.00089 0.00124 0.00034 2.12713 A14 2.06287 0.00002 -0.00057 0.00019 -0.00028 2.06259 A15 1.70696 0.00002 -0.00225 0.00087 -0.00139 1.70557 A16 1.90279 0.00001 -0.00266 0.00031 -0.00237 1.90041 A17 2.06199 0.00006 0.00158 -0.00112 0.00055 2.06254 A18 1.70605 -0.00028 -0.00309 -0.00013 -0.00318 1.70287 A19 1.89381 -0.00029 -0.00209 -0.00001 -0.00209 1.89172 A20 1.89411 0.00022 0.00489 0.00020 0.00510 1.89922 A21 2.11011 0.00033 0.00590 0.00151 0.00741 2.11752 A22 1.51191 0.00007 0.00465 0.00023 0.00493 1.51684 A23 1.49217 0.00014 0.00726 0.00234 0.00960 1.50177 A24 0.89740 0.00043 -0.00116 0.00020 -0.00095 0.89645 A25 1.00533 0.00040 -0.00079 0.00001 -0.00077 1.00456 A26 0.75180 0.00029 -0.00007 0.00027 0.00017 0.75197 A27 0.75511 0.00020 -0.00089 -0.00005 -0.00094 0.75418 A28 0.99998 0.00041 -0.00009 0.00032 0.00022 1.00020 A29 0.93013 0.00032 0.00042 0.00026 0.00068 0.93080 A30 2.09151 -0.00027 0.00122 0.00015 0.00131 2.09282 A31 2.08441 -0.00008 0.00112 0.00039 0.00149 2.08589 A32 2.15668 0.00072 0.00194 0.00011 0.00204 2.15872 A33 2.00531 -0.00014 -0.00012 0.00059 0.00044 2.00576 A34 2.24470 0.00059 0.00261 -0.00081 0.00178 2.24648 A35 1.52322 0.00011 -0.00003 -0.00103 -0.00107 1.52215 A36 1.48181 0.00009 0.00403 -0.00096 0.00308 1.48489 A37 1.42369 0.00012 -0.00695 -0.00131 -0.00822 1.41547 A38 2.09418 0.00063 -0.00816 -0.00104 -0.00921 2.08497 A39 0.80992 0.00054 0.00004 0.00026 0.00029 0.81021 A40 0.81961 0.00051 0.00052 0.00034 0.00084 0.82045 A41 0.72158 0.00052 0.00040 0.00045 0.00084 0.72242 A42 0.81240 0.00052 -0.00045 0.00022 -0.00024 0.81216 A43 0.81916 0.00054 0.00075 0.00031 0.00103 0.82019 A44 2.25715 0.00051 -0.00004 -0.00161 -0.00166 2.25548 A45 0.72159 0.00051 0.00075 0.00031 0.00105 0.72263 A46 2.16624 0.00065 0.00020 -0.00079 -0.00059 2.16565 A47 1.53141 0.00006 -0.00183 -0.00147 -0.00330 1.52811 A48 1.40574 0.00027 -0.00242 0.00028 -0.00212 1.40362 A49 1.49462 -0.00003 0.00131 -0.00194 -0.00060 1.49401 A50 2.07461 0.00078 -0.00282 0.00047 -0.00237 2.07224 A51 2.09187 -0.00029 0.00111 -0.00053 0.00057 2.09245 A52 2.08524 -0.00012 0.00112 0.00048 0.00158 2.08682 A53 2.00318 -0.00006 -0.00042 0.00128 0.00083 2.00400 A54 0.89407 0.00044 -0.00056 0.00054 -0.00003 0.89403 A55 0.99250 0.00047 0.00123 0.00108 0.00229 0.99479 A56 1.69938 -0.00025 -0.00179 0.00051 -0.00127 1.69811 A57 1.90171 0.00005 0.00290 -0.00002 0.00288 1.90459 A58 0.75163 0.00023 0.00047 -0.00008 0.00038 0.75201 A59 0.74846 0.00033 0.00071 0.00056 0.00123 0.74968 A60 2.13933 0.00008 0.00087 -0.00099 -0.00012 2.13921 A61 0.99762 0.00046 0.00113 0.00059 0.00171 0.99933 A62 0.91968 0.00041 0.00259 0.00121 0.00379 0.92347 A63 1.88105 -0.00019 0.00073 0.00112 0.00183 1.88287 A64 1.51908 -0.00007 0.00253 0.00004 0.00261 1.52168 A65 1.69991 0.00009 -0.00004 0.00094 0.00089 1.70080 A66 1.91792 0.00001 0.00013 -0.00140 -0.00125 1.91667 A67 1.88986 0.00015 0.00052 0.00103 0.00151 1.89137 A68 1.53849 -0.00017 -0.00077 -0.00161 -0.00233 1.53616 A69 2.12732 -0.00021 -0.00002 0.00048 0.00054 2.12786 A70 2.06327 0.00005 -0.00002 -0.00032 -0.00030 2.06297 A71 2.06398 0.00003 -0.00017 -0.00013 -0.00026 2.06372 A72 0.69247 0.00012 -0.00331 -0.00080 -0.00411 0.68836 A73 0.81179 0.00026 -0.00106 -0.00026 -0.00131 0.81048 A74 0.81771 0.00032 0.00076 -0.00011 0.00062 0.81833 A75 2.24898 0.00024 -0.00014 -0.00228 -0.00243 2.24655 A76 0.72058 0.00028 0.00056 0.00024 0.00078 0.72136 A77 0.82784 0.00016 -0.00273 -0.00081 -0.00352 0.82432 A78 2.15165 0.00024 0.00083 0.00011 0.00090 2.15255 A79 1.50638 0.00003 0.00184 -0.00046 0.00139 1.50777 A80 1.40763 0.00013 -0.00433 -0.00099 -0.00529 1.40234 A81 1.08298 0.00028 -0.00129 -0.00074 -0.00205 1.08093 A82 1.50478 -0.00008 -0.00159 -0.00336 -0.00493 1.49986 A83 2.06049 0.00043 -0.00216 0.00009 -0.00212 2.05837 A84 1.62368 0.00002 -0.00085 -0.00136 -0.00220 1.62149 A85 2.33269 0.00020 -0.00065 -0.00097 -0.00165 2.33104 A86 1.08806 0.00015 0.00075 0.00185 0.00260 1.09066 A87 2.10042 -0.00011 0.00049 -0.00087 -0.00039 2.10004 A88 2.09166 -0.00008 0.00054 0.00009 0.00060 2.09226 A89 2.00618 0.00002 -0.00043 0.00163 0.00118 2.00736 D1 -3.12238 0.00024 0.00024 0.00161 0.00186 -3.12052 D2 -0.25303 -0.00024 0.00179 0.00272 0.00452 -0.24851 D3 -2.27641 -0.00053 -0.00244 0.00182 -0.00061 -2.27702 D4 -1.93825 -0.00035 -0.00211 0.00219 0.00007 -1.93818 D5 0.46290 0.00089 -0.00163 0.00076 -0.00089 0.46201 D6 -2.95093 0.00041 -0.00009 0.00186 0.00177 -2.94916 D7 1.30887 0.00012 -0.00431 0.00097 -0.00335 1.30552 D8 1.64703 0.00030 -0.00399 0.00133 -0.00268 1.64435 D9 -1.27993 0.00060 0.00809 0.00357 0.01169 -1.26824 D10 1.58942 0.00012 0.00964 0.00467 0.01435 1.60378 D11 -0.43396 -0.00016 0.00541 0.00377 0.00923 -0.42474 D12 -0.09580 0.00002 0.00574 0.00414 0.00990 -0.08590 D13 2.56634 -0.00016 0.00051 -0.00183 -0.00132 2.56502 D14 3.02108 -0.00009 0.00097 -0.00201 -0.00109 3.01999 D15 2.17226 -0.00005 -0.00187 -0.00341 -0.00525 2.16701 D16 -1.95955 -0.00010 -0.00160 -0.00352 -0.00512 -1.96467 D17 3.06772 0.00003 0.00390 0.00287 0.00677 3.07449 D18 -2.76073 0.00010 0.00436 0.00269 0.00701 -2.75372 D19 2.67364 0.00014 0.00152 0.00129 0.00284 2.67649 D20 -1.45817 0.00009 0.00180 0.00118 0.00297 -1.45520 D21 2.05558 -0.00007 0.00364 0.00194 0.00560 2.06118 D22 2.51032 0.00000 0.00410 0.00176 0.00583 2.51615 D23 1.66150 0.00004 0.00126 0.00036 0.00167 1.66317 D24 -2.47031 -0.00001 0.00154 0.00025 0.00180 -2.46851 D25 3.13296 0.00009 0.00123 -0.00142 -0.00019 3.13277 D26 -0.50209 -0.00104 0.00601 0.00129 0.00733 -0.49476 D27 1.24194 -0.00044 -0.00139 -0.00014 -0.00149 1.24045 D28 0.26348 0.00058 -0.00004 -0.00272 -0.00273 0.26075 D29 2.91161 -0.00055 0.00474 -0.00001 0.00479 2.91640 D30 -1.62754 0.00005 -0.00266 -0.00144 -0.00403 -1.63157 D31 2.26636 0.00069 0.00667 -0.00064 0.00601 2.27237 D32 -1.36870 -0.00044 0.01146 0.00207 0.01353 -1.35517 D33 0.37534 0.00017 0.00406 0.00064 0.00471 0.38005 D34 1.91951 0.00060 0.00818 -0.00036 0.00779 1.92729 D35 -1.71555 -0.00053 0.01296 0.00236 0.01531 -1.70025 D36 0.02849 0.00008 0.00556 0.00093 0.00648 0.03497 D37 -2.67571 -0.00014 0.00003 -0.00106 -0.00103 -2.67673 D38 -1.66361 0.00005 0.00096 -0.00088 0.00008 -1.66353 D39 -2.11382 0.00007 -0.00737 -0.00035 -0.00770 -2.12152 D40 1.45571 -0.00026 -0.00022 -0.00178 -0.00199 1.45372 D41 2.46781 -0.00006 0.00071 -0.00159 -0.00088 2.46693 D42 2.01760 -0.00004 -0.00762 -0.00106 -0.00866 2.00894 D43 -3.11572 -0.00003 0.00447 0.00092 0.00539 -3.11033 D44 -2.10362 0.00016 0.00541 0.00111 0.00650 -2.09713 D45 -2.55383 0.00018 -0.00293 0.00164 -0.00128 -2.55511 D46 2.71054 -0.00002 0.00506 0.00113 0.00619 2.71673 D47 -2.56055 0.00017 0.00599 0.00132 0.00730 -2.55325 D48 -3.01076 0.00020 -0.00234 0.00185 -0.00048 -3.01124 D49 -2.43191 0.00010 0.00314 -0.00029 0.00284 -2.42907 D50 2.43333 -0.00010 -0.00027 -0.00194 -0.00225 2.43108 D51 -3.11849 -0.00002 -0.00276 -0.00264 -0.00541 -3.12390 D52 3.11438 0.00005 0.00473 0.00196 0.00670 3.12107 D53 1.69643 -0.00015 0.00132 0.00031 0.00161 1.69804 D54 2.42780 -0.00007 -0.00117 -0.00039 -0.00156 2.42624 D55 -1.73909 0.00014 0.00637 0.00220 0.00858 -1.73051 D56 3.12615 -0.00006 0.00296 0.00055 0.00349 3.12964 D57 -2.42567 0.00002 0.00047 -0.00015 0.00032 -2.42534 D58 2.66931 0.00021 0.00180 0.00201 0.00383 2.67314 D59 1.65761 0.00009 0.00084 0.00146 0.00234 1.65996 D60 2.17053 0.00004 -0.00186 -0.00331 -0.00515 2.16538 D61 3.06850 0.00004 0.00359 0.00283 0.00642 3.07492 D62 2.05680 -0.00008 0.00263 0.00229 0.00494 2.06174 D63 2.56971 -0.00012 -0.00007 -0.00249 -0.00255 2.56716 D64 -2.75975 0.00010 0.00374 0.00268 0.00639 -2.75336 D65 2.51173 -0.00002 0.00278 0.00214 0.00491 2.51665 D66 3.02465 -0.00007 0.00008 -0.00264 -0.00258 3.02207 D67 0.93445 -0.00029 0.00366 0.00193 0.00560 0.94005 D68 -0.92745 0.00017 -0.00667 -0.00183 -0.00850 -0.93595 D69 -2.55092 0.00017 -0.00388 0.00089 -0.00299 -2.55391 D70 -3.00768 0.00018 -0.00352 0.00123 -0.00228 -3.00996 D71 -2.11616 0.00009 -0.00754 -0.00048 -0.00802 -2.12417 D72 2.00829 0.00001 -0.00743 -0.00027 -0.00769 2.00059 D73 -3.11619 -0.00002 0.00404 0.00106 0.00510 -3.11109 D74 2.71023 -0.00001 0.00440 0.00140 0.00582 2.71605 D75 -2.68142 -0.00010 0.00039 -0.00031 0.00008 -2.68135 D76 1.44302 -0.00018 0.00050 -0.00010 0.00040 1.44342 D77 -2.10309 0.00019 0.00434 0.00141 0.00574 -2.09735 D78 -2.55985 0.00020 0.00470 0.00175 0.00645 -2.55340 D79 -1.66833 0.00012 0.00068 0.00004 0.00071 -1.66761 D80 2.45612 0.00003 0.00080 0.00025 0.00104 2.45715 D81 2.00346 0.00019 0.00365 0.00048 0.00414 2.00760 D82 -2.00483 -0.00014 -0.00388 -0.00042 -0.00432 -2.00914 D83 0.36762 0.00024 0.00517 0.00192 0.00710 0.37473 D84 0.02137 0.00014 0.00631 0.00231 0.00865 0.03002 D85 1.22223 -0.00025 0.00255 0.00189 0.00446 1.22669 D86 -1.66007 0.00033 0.00281 0.00174 0.00459 -1.65548 D87 2.27899 0.00061 0.00369 -0.00141 0.00225 2.28125 D88 1.93274 0.00052 0.00484 -0.00102 0.00380 1.93654 D89 3.13360 0.00012 0.00107 -0.00144 -0.00039 3.13321 D90 0.25130 0.00070 0.00134 -0.00159 -0.00026 0.25104 D91 -1.35875 -0.00048 0.00754 0.00169 0.00923 -1.34952 D92 -1.70501 -0.00057 0.00868 0.00208 0.01078 -1.69423 D93 -0.50414 -0.00097 0.00492 0.00166 0.00659 -0.49755 D94 2.89674 -0.00039 0.00518 0.00151 0.00672 2.90346 D95 -0.42682 -0.00016 0.00495 0.00254 0.00749 -0.41932 D96 0.25637 -0.00009 -0.00025 0.00001 -0.00025 0.25612 D97 -2.29711 -0.00031 0.00120 0.00386 0.00509 -2.29202 D98 1.29714 0.00012 -0.00005 0.00132 0.00127 1.29841 D99 -0.08906 0.00003 0.00571 0.00281 0.00849 -0.08057 D100 0.59412 0.00009 0.00051 0.00028 0.00075 0.59487 D101 -1.95935 -0.00012 0.00196 0.00413 0.00609 -1.95327 D102 1.63490 0.00031 0.00071 0.00159 0.00227 1.63716 D103 -1.26108 0.00050 0.00530 0.00129 0.00660 -1.25448 D104 -0.57790 0.00057 0.00010 -0.00124 -0.00114 -0.57904 D105 -3.13137 0.00035 0.00155 0.00262 0.00420 -3.12718 D106 0.46288 0.00078 0.00030 0.00007 0.00038 0.46325 D107 1.62112 -0.00008 0.00505 0.00142 0.00647 1.62759 D108 2.30431 -0.00001 -0.00014 -0.00111 -0.00128 2.30303 D109 -0.24917 -0.00022 0.00130 0.00275 0.00406 -0.24511 D110 -2.93811 0.00020 0.00006 0.00020 0.00024 -2.93786 Item Value Threshold Converged? Maximum Force 0.000231 0.000450 YES RMS Force 0.000075 0.000300 YES Maximum Displacement 0.018579 0.001800 NO RMS Displacement 0.003363 0.001200 NO Predicted change in Energy=-2.139445D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.464539 -0.758373 2.237076 2 6 0 -1.444235 -0.205530 1.443093 3 1 0 -0.712073 -1.515627 2.957411 4 1 0 0.428174 -0.202832 2.449153 5 6 0 -1.155913 0.754825 0.487669 6 1 0 -2.397773 -0.701429 1.393311 7 1 0 -1.943966 1.159120 -0.120306 8 1 0 -0.315182 1.405996 0.629764 9 6 0 -0.149633 -0.498372 -1.007634 10 6 0 0.826630 -1.082029 -0.216896 11 1 0 0.121869 0.252336 -1.726610 12 1 0 -1.037343 -1.051232 -1.247140 13 6 0 0.524262 -2.040798 0.724189 14 1 0 1.792889 -0.611096 -0.171614 15 1 0 1.300019 -2.466971 1.332834 16 1 0 -0.344049 -2.657826 0.598445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376898 0.000000 3 H 1.074053 2.132035 0.000000 4 H 1.072633 2.125578 1.811608 0.000000 5 C 2.414164 1.385008 3.384017 2.697009 0.000000 6 H 2.110112 1.075931 2.439449 3.057675 2.117328 7 H 3.379753 2.134529 4.259597 3.752876 1.074298 8 H 2.700046 2.129150 3.756506 2.539897 1.072867 9 C 3.270307 2.787080 4.131916 3.517184 2.195230 10 C 2.791746 2.946293 3.554130 2.835414 2.793013 11 H 4.132337 3.565016 5.075550 4.211650 2.605428 12 H 3.543110 2.849232 4.242606 4.065723 2.507083 13 C 2.216115 2.785680 2.606072 2.522470 3.270235 14 H 3.304461 3.640156 4.108992 2.982876 3.315996 15 H 2.617370 3.557696 2.755507 2.670694 4.138342 16 H 2.511484 2.817374 2.646655 3.169929 3.509641 6 7 8 9 10 6 H 0.000000 7 H 2.441028 0.000000 8 H 3.059645 1.810108 0.000000 9 C 3.295436 2.598896 2.516961 0.000000 10 C 3.624140 3.564868 2.865455 1.385284 0.000000 11 H 4.122156 2.769503 2.659782 1.074338 2.134586 12 H 2.990838 2.641472 3.175256 1.072869 2.129963 13 C 3.283279 4.128534 3.548798 2.415041 1.377064 14 H 4.474237 4.135261 3.025694 2.117788 1.075865 15 H 4.098104 5.077754 4.254768 3.384474 2.131625 16 H 2.945689 4.200644 4.064045 2.698246 2.125654 11 12 13 14 15 11 H 0.000000 12 H 1.809131 0.000000 13 C 3.380355 2.702589 0.000000 14 H 2.440458 3.059524 2.110907 0.000000 15 H 4.259444 3.758170 1.074184 2.439377 0.000000 16 H 3.753931 2.543223 1.072613 3.057548 1.810722 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.077016 1.205338 0.264178 2 6 0 1.438793 0.006451 -0.308215 3 1 0 1.357978 2.134021 -0.196471 4 1 0 0.889189 1.258880 1.318880 5 6 0 1.072153 -1.208753 0.245953 6 1 0 1.794507 0.015079 -1.323607 7 1 0 1.364850 -2.125425 -0.231703 8 1 0 0.915033 -1.280847 1.304801 9 6 0 -1.067687 -1.210619 -0.244064 10 6 0 -1.442909 0.004450 0.305324 11 1 0 -1.365891 -2.127416 0.230022 12 1 0 -0.899264 -1.284228 -1.301071 13 6 0 -1.075749 1.204343 -0.261911 14 1 0 -1.820552 0.011957 1.312705 15 1 0 -1.369844 2.131867 0.193149 16 1 0 -0.875704 1.258851 -1.314293 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5651980 3.6518705 2.3268348 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 227.6290325560 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) = -231.614952799 A.U. after 11 cycles Convg = 0.2101D-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 0.003962623 -0.005309555 -0.005926198 2 6 0.000077909 0.000244660 0.000640021 3 1 -0.000171607 -0.000113282 -0.000151515 4 1 0.000045675 -0.000024155 0.000099381 5 6 0.006722059 -0.008032819 -0.010005933 6 1 -0.000117689 0.000208480 0.000012740 7 1 0.000075965 -0.000136078 -0.000169550 8 1 0.000139341 0.000114101 -0.000041449 9 6 -0.006922891 0.008165765 0.009595929 10 6 0.000073406 -0.000571021 -0.000379806 11 1 -0.000057777 0.000297846 0.000269271 12 1 0.000011082 -0.000223364 -0.000106186 13 6 -0.003798922 0.004708930 0.005735997 14 1 -0.000147199 0.000308038 0.000186720 15 1 -0.000017235 0.000546977 0.000387242 16 1 0.000125260 -0.000184523 -0.000146663 ------------------------------------------------------------------- Cartesian Forces: Max 0.010005933 RMS 0.003437270 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003026883 RMS 0.000505793 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 7 8 9 10 DE= -3.80D-05 DEPred=-2.14D-05 R= 1.78D+00 SS= 1.41D+00 RLast= 8.13D-02 DXNew= 2.4000D+00 2.4401D-01 Trust test= 1.78D+00 RLast= 8.13D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00433 0.01323 0.01885 0.02023 0.02656 Eigenvalues --- 0.02723 0.02952 0.03562 0.03961 0.04062 Eigenvalues --- 0.04323 0.04471 0.04753 0.05262 0.05428 Eigenvalues --- 0.05717 0.06020 0.06182 0.06345 0.06696 Eigenvalues --- 0.07326 0.07407 0.09297 0.09484 0.09984 Eigenvalues --- 0.10709 0.24753 0.25567 0.26114 0.26184 Eigenvalues --- 0.26957 0.27668 0.28426 0.29150 0.30334 Eigenvalues --- 0.32077 0.32208 0.33699 0.36482 0.37516 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-4.75716304D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.20476 -1.66540 0.62078 -0.15860 -0.00154 Iteration 1 RMS(Cart)= 0.00251835 RMS(Int)= 0.00001572 Iteration 2 RMS(Cart)= 0.00000507 RMS(Int)= 0.00001380 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001380 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000098 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.60196 0.00049 0.00048 -0.00021 0.00028 2.60224 R2 2.02967 0.00039 -0.00033 0.00037 0.00004 2.02971 R3 2.02698 0.00036 -0.00032 0.00006 -0.00030 2.02668 R4 5.27564 -0.00097 0.00317 0.00030 0.00347 5.27911 R5 4.18785 -0.00170 0.00002 0.00000 0.00002 4.18787 R6 4.94611 -0.00116 -0.00437 -0.00180 -0.00616 4.93995 R7 4.74602 -0.00083 -0.00252 0.00106 -0.00145 4.74457 R8 2.61729 0.00095 0.00094 -0.00060 0.00034 2.61763 R9 2.03321 0.00011 -0.00073 0.00092 0.00021 2.03343 R10 5.26682 -0.00133 0.00236 -0.00006 0.00229 5.26911 R11 5.56769 -0.00053 0.00342 0.00034 0.00378 5.57147 R12 5.38427 -0.00040 -0.00175 0.00180 0.00005 5.38432 R13 5.26417 -0.00079 0.00470 0.00148 0.00618 5.27036 R14 5.32407 -0.00027 0.00648 0.00485 0.01133 5.33539 R15 4.92476 -0.00098 0.00119 0.00071 0.00191 4.92667 R16 5.35816 -0.00051 -0.00024 0.00239 0.00214 5.36030 R17 4.76678 -0.00089 -0.00734 -0.00031 -0.00763 4.75914 R18 2.03013 0.00077 -0.00044 0.00045 0.00000 2.03013 R19 2.02742 0.00058 -0.00031 0.00015 -0.00022 2.02720 R20 4.14838 -0.00303 0.00004 0.00000 0.00003 4.14841 R21 5.27803 -0.00143 -0.00019 -0.00110 -0.00129 5.27674 R22 4.92355 -0.00194 -0.00350 -0.00161 -0.00511 4.91843 R23 4.73770 -0.00147 -0.00283 0.00253 -0.00030 4.73740 R24 6.20450 -0.00034 0.01056 0.00446 0.01498 6.21948 R25 4.91120 -0.00189 -0.00136 -0.00030 -0.00165 4.90955 R26 4.75637 -0.00156 -0.00790 0.00073 -0.00716 4.74920 R27 5.41493 -0.00058 -0.00977 -0.00079 -0.01055 5.40438 R28 2.61781 0.00099 0.00054 -0.00035 0.00021 2.61802 R29 2.03020 0.00083 -0.00034 0.00038 0.00004 2.03025 R30 2.02743 0.00051 -0.00024 0.00008 -0.00017 2.02726 R31 2.60227 0.00057 0.00088 -0.00052 0.00038 2.60265 R32 2.03309 0.00001 0.00005 0.00002 0.00007 2.03316 R33 2.02991 0.00045 -0.00039 0.00033 -0.00005 2.02986 R34 2.02695 0.00033 -0.00023 0.00001 -0.00022 2.02673 A1 2.10115 -0.00020 -0.00081 -0.00078 -0.00158 2.09957 A2 2.09236 -0.00004 0.00008 0.00063 0.00073 2.09309 A3 2.14430 0.00039 0.00260 0.00109 0.00367 2.14797 A4 2.00906 -0.00004 0.00113 -0.00023 0.00088 2.00994 A5 2.23239 0.00043 0.00048 0.00011 0.00058 2.23297 A6 1.49756 0.00014 0.00251 0.00112 0.00366 1.50122 A7 1.48611 0.00008 -0.00105 -0.00074 -0.00178 1.48433 A8 1.41549 0.00012 -0.00596 -0.00146 -0.00743 1.40806 A9 2.07234 0.00042 -0.00401 -0.00047 -0.00448 2.06786 A10 0.80770 0.00033 -0.00011 -0.00002 -0.00014 0.80757 A11 0.81841 0.00032 -0.00007 -0.00009 -0.00016 0.81825 A12 0.72052 0.00030 0.00091 0.00015 0.00107 0.72159 A13 2.12713 -0.00020 0.00123 0.00015 0.00136 2.12848 A14 2.06259 0.00005 -0.00002 0.00009 0.00001 2.06260 A15 1.70557 0.00004 -0.00012 -0.00006 -0.00019 1.70538 A16 1.90041 0.00002 -0.00100 -0.00063 -0.00163 1.89878 A17 2.06254 0.00004 -0.00110 -0.00019 -0.00134 2.06120 A18 1.70287 -0.00026 -0.00146 -0.00066 -0.00212 1.70075 A19 1.89172 -0.00027 -0.00118 -0.00040 -0.00158 1.89013 A20 1.89922 0.00018 0.00111 0.00022 0.00132 1.90054 A21 2.11752 0.00030 0.00263 0.00095 0.00357 2.12110 A22 1.51684 0.00003 0.00114 0.00030 0.00144 1.51828 A23 1.50177 0.00011 0.00440 0.00178 0.00617 1.50794 A24 0.89645 0.00043 -0.00022 -0.00025 -0.00047 0.89598 A25 1.00456 0.00040 -0.00034 -0.00031 -0.00065 1.00390 A26 0.75197 0.00029 0.00003 -0.00014 -0.00010 0.75187 A27 0.75418 0.00020 -0.00057 -0.00032 -0.00090 0.75328 A28 1.00020 0.00038 0.00025 -0.00026 -0.00001 1.00019 A29 0.93080 0.00028 0.00037 -0.00021 0.00016 0.93096 A30 2.09282 -0.00028 0.00053 -0.00085 -0.00030 2.09252 A31 2.08589 -0.00013 0.00064 0.00073 0.00139 2.08728 A32 2.15872 0.00069 0.00126 0.00048 0.00174 2.16047 A33 2.00576 -0.00011 0.00069 0.00005 0.00072 2.00648 A34 2.24648 0.00060 -0.00045 -0.00023 -0.00066 2.24582 A35 1.52215 0.00012 -0.00127 -0.00033 -0.00160 1.52055 A36 1.48489 0.00010 -0.00006 -0.00019 -0.00025 1.48463 A37 1.41547 0.00026 -0.00403 0.00007 -0.00398 1.41150 A38 2.08497 0.00075 -0.00399 0.00009 -0.00391 2.08107 A39 0.81021 0.00054 0.00023 0.00016 0.00039 0.81060 A40 0.82045 0.00050 0.00043 -0.00003 0.00040 0.82085 A41 0.72242 0.00051 0.00074 0.00008 0.00082 0.72324 A42 0.81216 0.00052 0.00009 -0.00022 -0.00012 0.81203 A43 0.82019 0.00051 0.00052 0.00005 0.00058 0.82076 A44 2.25548 0.00052 -0.00211 -0.00120 -0.00329 2.25219 A45 0.72263 0.00050 0.00067 0.00010 0.00077 0.72341 A46 2.16565 0.00061 -0.00015 -0.00027 -0.00042 2.16522 A47 1.52811 0.00008 -0.00232 -0.00095 -0.00328 1.52483 A48 1.40362 0.00036 -0.00078 0.00119 0.00040 1.40402 A49 1.49401 0.00001 -0.00202 -0.00109 -0.00313 1.49088 A50 2.07224 0.00085 -0.00060 0.00135 0.00076 2.07300 A51 2.09245 -0.00029 -0.00030 -0.00025 -0.00056 2.09189 A52 2.08682 -0.00016 0.00065 0.00023 0.00089 2.08771 A53 2.00400 -0.00005 0.00144 0.00010 0.00154 2.00555 A54 0.89403 0.00043 0.00032 -0.00004 0.00028 0.89431 A55 0.99479 0.00043 0.00152 0.00033 0.00186 0.99665 A56 1.69811 -0.00023 -0.00046 -0.00017 -0.00065 1.69746 A57 1.90459 0.00004 0.00052 -0.00010 0.00041 1.90501 A58 0.75201 0.00021 -0.00023 -0.00007 -0.00028 0.75173 A59 0.74968 0.00031 0.00060 0.00011 0.00073 0.75041 A60 2.13921 0.00008 -0.00149 -0.00104 -0.00253 2.13668 A61 0.99933 0.00043 0.00090 0.00019 0.00109 1.00042 A62 0.92347 0.00034 0.00219 0.00061 0.00280 0.92627 A63 1.88287 -0.00020 0.00086 0.00046 0.00132 1.88419 A64 1.52168 -0.00008 0.00061 -0.00004 0.00056 1.52224 A65 1.70080 0.00010 0.00056 0.00038 0.00094 1.70174 A66 1.91667 0.00000 -0.00192 -0.00140 -0.00333 1.91334 A67 1.89137 0.00013 0.00074 0.00030 0.00105 1.89243 A68 1.53616 -0.00017 -0.00232 -0.00149 -0.00383 1.53233 A69 2.12786 -0.00021 0.00060 0.00016 0.00073 2.12859 A70 2.06297 0.00004 -0.00056 -0.00035 -0.00095 2.06202 A71 2.06372 0.00004 -0.00033 0.00002 -0.00033 2.06339 A72 0.68836 0.00014 -0.00195 -0.00064 -0.00259 0.68577 A73 0.81048 0.00026 -0.00071 -0.00036 -0.00107 0.80941 A74 0.81833 0.00030 -0.00001 -0.00002 -0.00001 0.81832 A75 2.24655 0.00026 -0.00310 -0.00146 -0.00457 2.24198 A76 0.72136 0.00028 0.00053 -0.00002 0.00052 0.72188 A77 0.82432 0.00018 -0.00179 -0.00079 -0.00258 0.82174 A78 2.15255 0.00024 0.00100 0.00028 0.00127 2.15382 A79 1.50777 0.00005 -0.00014 -0.00008 -0.00019 1.50757 A80 1.40234 0.00018 -0.00277 -0.00050 -0.00327 1.39907 A81 1.08093 0.00029 -0.00126 -0.00042 -0.00166 1.07927 A82 1.49986 -0.00004 -0.00470 -0.00226 -0.00695 1.49290 A83 2.05837 0.00047 -0.00083 0.00049 -0.00034 2.05803 A84 1.62149 0.00003 -0.00152 -0.00067 -0.00219 1.61929 A85 2.33104 0.00023 -0.00157 -0.00073 -0.00233 2.32871 A86 1.09066 0.00019 0.00217 0.00200 0.00417 1.09483 A87 2.10004 -0.00012 -0.00085 -0.00031 -0.00116 2.09887 A88 2.09226 -0.00006 -0.00004 0.00043 0.00040 2.09267 A89 2.00736 -0.00002 0.00198 0.00000 0.00197 2.00933 D1 -3.12052 0.00020 0.00280 0.00101 0.00383 -3.11669 D2 -0.24851 -0.00025 0.00258 0.00116 0.00374 -0.24476 D3 -2.27702 -0.00051 0.00137 0.00089 0.00227 -2.27475 D4 -1.93818 -0.00032 0.00182 0.00113 0.00295 -1.93523 D5 0.46201 0.00094 0.00147 0.00205 0.00353 0.46554 D6 -2.94916 0.00049 0.00124 0.00219 0.00344 -2.94571 D7 1.30552 0.00022 0.00004 0.00193 0.00197 1.30749 D8 1.64435 0.00042 0.00049 0.00217 0.00265 1.64701 D9 -1.26824 0.00054 0.00783 0.00283 0.01068 -1.25756 D10 1.60378 0.00009 0.00761 0.00297 0.01060 1.61437 D11 -0.42474 -0.00017 0.00640 0.00271 0.00913 -0.41561 D12 -0.08590 0.00002 0.00685 0.00295 0.00981 -0.07609 D13 2.56502 -0.00015 -0.00227 -0.00133 -0.00360 2.56141 D14 3.01999 -0.00007 -0.00249 -0.00138 -0.00385 3.01614 D15 2.16701 -0.00004 -0.00438 -0.00256 -0.00695 2.16007 D16 -1.96467 -0.00009 -0.00510 -0.00308 -0.00818 -1.97285 D17 3.07449 0.00003 0.00480 0.00225 0.00705 3.08154 D18 -2.75372 0.00011 0.00458 0.00220 0.00680 -2.74692 D19 2.67649 0.00014 0.00269 0.00103 0.00370 2.68019 D20 -1.45520 0.00008 0.00197 0.00050 0.00247 -1.45272 D21 2.06118 -0.00007 0.00336 0.00197 0.00531 2.06649 D22 2.51615 0.00001 0.00314 0.00191 0.00507 2.52122 D23 1.66317 0.00004 0.00124 0.00074 0.00197 1.66514 D24 -2.46851 -0.00001 0.00052 0.00022 0.00074 -2.46777 D25 3.13277 0.00012 -0.00217 -0.00085 -0.00304 3.12973 D26 -0.49476 -0.00111 0.00237 -0.00101 0.00135 -0.49342 D27 1.24045 -0.00038 -0.00185 -0.00001 -0.00189 1.23856 D28 0.26075 0.00057 -0.00210 -0.00104 -0.00316 0.25760 D29 2.91640 -0.00065 0.00244 -0.00119 0.00123 2.91763 D30 -1.63157 0.00007 -0.00178 -0.00020 -0.00200 -1.63357 D31 2.27237 0.00068 0.00121 0.00030 0.00151 2.27388 D32 -1.35517 -0.00055 0.00575 0.00014 0.00591 -1.34926 D33 0.38005 0.00018 0.00153 0.00114 0.00267 0.38272 D34 1.92729 0.00057 0.00203 0.00079 0.00282 1.93011 D35 -1.70025 -0.00066 0.00657 0.00063 0.00721 -1.69304 D36 0.03497 0.00007 0.00235 0.00163 0.00397 0.03894 D37 -2.67673 -0.00012 -0.00188 -0.00088 -0.00275 -2.67948 D38 -1.66353 0.00008 -0.00122 -0.00065 -0.00186 -1.66539 D39 -2.12152 0.00011 -0.00290 -0.00103 -0.00393 -2.12545 D40 1.45372 -0.00026 -0.00214 -0.00103 -0.00318 1.45055 D41 2.46693 -0.00007 -0.00148 -0.00081 -0.00228 2.46464 D42 2.00894 -0.00004 -0.00316 -0.00118 -0.00436 2.00458 D43 -3.11033 -0.00003 0.00210 0.00074 0.00285 -3.10748 D44 -2.09713 0.00016 0.00276 0.00097 0.00374 -2.09338 D45 -2.55511 0.00019 0.00108 0.00059 0.00166 -2.55345 D46 2.71673 -0.00004 0.00257 0.00095 0.00352 2.72025 D47 -2.55325 0.00016 0.00323 0.00117 0.00441 -2.54884 D48 -3.01124 0.00019 0.00154 0.00080 0.00234 -3.00890 D49 -2.42907 0.00003 0.00072 0.00026 0.00096 -2.42811 D50 2.43108 -0.00008 -0.00273 -0.00076 -0.00348 2.42760 D51 -3.12390 -0.00004 -0.00402 -0.00201 -0.00604 -3.12994 D52 3.12107 0.00003 0.00370 0.00193 0.00563 3.12670 D53 1.69804 -0.00008 0.00025 0.00092 0.00119 1.69923 D54 2.42624 -0.00004 -0.00104 -0.00034 -0.00137 2.42487 D55 -1.73051 0.00007 0.00484 0.00200 0.00683 -1.72368 D56 3.12964 -0.00004 0.00139 0.00098 0.00239 3.13203 D57 -2.42534 0.00000 0.00010 -0.00027 -0.00017 -2.42551 D58 2.67314 0.00019 0.00360 0.00132 0.00491 2.67804 D59 1.65996 0.00007 0.00245 0.00115 0.00358 1.66354 D60 2.16538 0.00004 -0.00407 -0.00213 -0.00619 2.15919 D61 3.07492 0.00004 0.00468 0.00228 0.00695 3.08187 D62 2.06174 -0.00008 0.00353 0.00211 0.00563 2.06737 D63 2.56716 -0.00011 -0.00299 -0.00117 -0.00414 2.56302 D64 -2.75336 0.00011 0.00447 0.00228 0.00676 -2.74660 D65 2.51665 0.00000 0.00332 0.00211 0.00543 2.52208 D66 3.02207 -0.00004 -0.00320 -0.00117 -0.00434 3.01773 D67 0.94005 -0.00030 0.00337 0.00147 0.00483 0.94488 D68 -0.93595 0.00024 -0.00425 -0.00196 -0.00621 -0.94217 D69 -2.55391 0.00019 -0.00007 0.00104 0.00097 -2.55294 D70 -3.00996 0.00017 0.00055 0.00128 0.00181 -3.00814 D71 -2.12417 0.00013 -0.00315 -0.00021 -0.00335 -2.12752 D72 2.00059 0.00003 -0.00227 0.00013 -0.00214 1.99845 D73 -3.11109 -0.00002 0.00215 0.00096 0.00310 -3.10798 D74 2.71605 -0.00003 0.00276 0.00120 0.00394 2.72000 D75 -2.68135 -0.00008 -0.00094 -0.00029 -0.00122 -2.68257 D76 1.44342 -0.00017 -0.00006 0.00004 -0.00001 1.44340 D77 -2.09735 0.00019 0.00288 0.00102 0.00390 -2.09345 D78 -2.55340 0.00017 0.00350 0.00126 0.00474 -2.54866 D79 -1.66761 0.00013 -0.00020 -0.00023 -0.00042 -1.66804 D80 2.45715 0.00003 0.00068 0.00010 0.00078 2.45794 D81 2.00760 0.00021 0.00162 0.00081 0.00243 2.01003 D82 -2.00914 -0.00016 -0.00161 -0.00024 -0.00185 -2.01099 D83 0.37473 0.00022 0.00335 0.00128 0.00462 0.37934 D84 0.03002 0.00012 0.00427 0.00175 0.00599 0.03601 D85 1.22669 -0.00023 0.00154 0.00093 0.00246 1.22915 D86 -1.65548 0.00032 0.00329 0.00166 0.00493 -1.65055 D87 2.28125 0.00060 -0.00050 -0.00058 -0.00108 2.28017 D88 1.93654 0.00049 0.00042 -0.00012 0.00030 1.93683 D89 3.13321 0.00015 -0.00231 -0.00094 -0.00324 3.12997 D90 0.25104 0.00069 -0.00056 -0.00020 -0.00076 0.25027 D91 -1.34952 -0.00056 0.00402 -0.00037 0.00366 -1.34586 D92 -1.69423 -0.00067 0.00495 0.00010 0.00503 -1.68920 D93 -0.49755 -0.00102 0.00221 -0.00072 0.00149 -0.49606 D94 2.90346 -0.00047 0.00396 0.00002 0.00397 2.90743 D95 -0.41932 -0.00017 0.00490 0.00237 0.00728 -0.41205 D96 0.25612 -0.00007 0.00013 0.00038 0.00050 0.25662 D97 -2.29202 -0.00033 0.00502 0.00252 0.00753 -2.28449 D98 1.29841 0.00019 0.00175 0.00221 0.00394 1.30236 D99 -0.08057 0.00002 0.00531 0.00255 0.00788 -0.07270 D100 0.59487 0.00013 0.00053 0.00056 0.00110 0.59597 D101 -1.95327 -0.00013 0.00542 0.00270 0.00813 -1.94513 D102 1.63716 0.00038 0.00215 0.00239 0.00455 1.64171 D103 -1.25448 0.00045 0.00457 0.00173 0.00630 -1.24818 D104 -0.57904 0.00055 -0.00020 -0.00026 -0.00047 -0.57951 D105 -3.12718 0.00029 0.00469 0.00188 0.00656 -3.12062 D106 0.46325 0.00081 0.00142 0.00157 0.00297 0.46623 D107 1.62759 -0.00010 0.00279 0.00094 0.00374 1.63133 D108 2.30303 0.00001 -0.00199 -0.00105 -0.00304 2.29999 D109 -0.24511 -0.00025 0.00290 0.00109 0.00399 -0.24111 D110 -2.93786 0.00027 -0.00037 0.00077 0.00041 -2.93745 Item Value Threshold Converged? Maximum Force 0.000167 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.013920 0.001800 NO RMS Displacement 0.002518 0.001200 NO Predicted change in Energy=-7.191299D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.466692 -0.761285 2.237075 2 6 0 -1.444576 -0.203581 1.444002 3 1 0 -0.718318 -1.519610 2.954897 4 1 0 0.427743 -0.209600 2.451143 5 6 0 -1.154261 0.755385 0.487525 6 1 0 -2.400726 -0.694774 1.395271 7 1 0 -1.941699 1.160478 -0.120719 8 1 0 -0.310234 1.402927 0.625735 9 6 0 -0.151379 -0.499767 -1.008445 10 6 0 0.826467 -1.081890 -0.218339 11 1 0 0.118740 0.252585 -1.726256 12 1 0 -1.039802 -1.052308 -1.245624 13 6 0 0.527044 -2.040207 0.724440 14 1 0 1.791383 -0.608074 -0.173554 15 1 0 1.304407 -2.459605 1.335689 16 1 0 -0.338961 -2.660514 0.599906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377046 0.000000 3 H 1.074076 2.131240 0.000000 4 H 1.072472 2.126017 1.812001 0.000000 5 C 2.415360 1.385188 3.384312 2.699949 0.000000 6 H 2.110342 1.076044 2.437885 3.057859 2.116752 7 H 3.380534 2.134512 4.258984 3.755775 1.074300 8 H 2.702723 2.130061 3.759355 2.544989 1.072750 9 C 3.271271 2.788294 4.131535 3.519706 2.195246 10 C 2.793583 2.948295 3.556316 2.836548 2.792330 11 H 4.132633 3.564069 5.074892 4.214234 2.602723 12 H 3.541517 2.849258 4.238643 4.065702 2.506923 13 C 2.216127 2.788952 2.607084 2.518430 3.270818 14 H 3.306586 3.640266 4.112992 2.984516 3.312531 15 H 2.614111 3.557848 2.756236 2.659944 4.135285 16 H 2.510718 2.823367 2.644155 3.165738 3.513646 6 7 8 9 10 6 H 0.000000 7 H 2.439446 0.000000 8 H 3.059852 1.810428 0.000000 9 C 3.297794 2.598021 2.513170 0.000000 10 C 3.628825 3.563774 2.859872 1.385395 0.000000 11 H 4.121788 2.765398 2.653144 1.074360 2.134366 12 H 2.992369 2.641070 3.172134 1.072778 2.130528 13 C 3.291207 4.129573 3.544849 2.415804 1.377265 14 H 4.476886 4.131158 3.016585 2.117333 1.075904 15 H 4.104411 5.075759 4.246205 3.384560 2.131085 16 H 2.957636 4.205716 4.063625 2.700150 2.125983 11 12 13 14 15 11 H 0.000000 12 H 1.809965 0.000000 13 C 3.380758 2.704090 0.000000 14 H 2.439129 3.059785 2.110913 0.000000 15 H 4.258789 3.760183 1.074156 2.437853 0.000000 16 H 3.755884 2.546269 1.072499 3.057633 1.811740 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.078632 1.205226 0.261454 2 6 0 1.440764 0.003949 -0.306039 3 1 0 1.361573 2.131242 -0.203388 4 1 0 0.888753 1.263407 1.315379 5 6 0 1.069711 -1.210081 0.248216 6 1 0 1.801459 0.009126 -1.319815 7 1 0 1.361297 -2.127669 -0.228366 8 1 0 0.905744 -1.281508 1.305952 9 6 0 -1.068974 -1.209435 -0.246890 10 6 0 -1.443689 0.005153 0.304184 11 1 0 -1.366279 -2.126427 0.227436 12 1 0 -0.897974 -1.282023 -1.303461 13 6 0 -1.075270 1.206324 -0.260008 14 1 0 -1.820090 0.010614 1.312084 15 1 0 -1.364829 2.132280 0.201050 16 1 0 -0.876693 1.264141 -1.312376 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5636965 3.6505465 2.3251019 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 227.5951929894 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) = -231.614972824 A.U. after 10 cycles Convg = 0.5251D-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 0.003914922 -0.005167661 -0.006084191 2 6 0.000101424 0.000230232 0.000255126 3 1 -0.000039474 -0.000061592 -0.000067840 4 1 0.000049423 0.000086574 0.000204962 5 6 0.006792538 -0.008290154 -0.009948468 6 1 -0.000007892 0.000136439 0.000019373 7 1 0.000074938 -0.000019253 -0.000070770 8 1 0.000050325 0.000255524 0.000158790 9 6 -0.006735545 0.008174884 0.009851494 10 6 -0.000179637 -0.000429557 -0.000204383 11 1 -0.000121339 0.000129827 0.000127487 12 1 0.000045438 -0.000286962 -0.000228215 13 6 -0.003881073 0.005027138 0.005706899 14 1 -0.000132550 0.000261082 0.000178409 15 1 -0.000074995 0.000250690 0.000241220 16 1 0.000143496 -0.000297212 -0.000139893 ------------------------------------------------------------------- Cartesian Forces: Max 0.009948468 RMS 0.003464603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003013348 RMS 0.000502759 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 7 8 9 10 11 DE= -2.00D-05 DEPred=-7.19D-06 R= 2.78D+00 SS= 1.41D+00 RLast= 5.80D-02 DXNew= 2.4000D+00 1.7393D-01 Trust test= 2.78D+00 RLast= 5.80D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00326 0.01107 0.01365 0.01889 0.02570 Eigenvalues --- 0.02684 0.03225 0.03567 0.03977 0.04063 Eigenvalues --- 0.04266 0.04542 0.04753 0.05200 0.05264 Eigenvalues --- 0.05702 0.05927 0.06069 0.06277 0.06653 Eigenvalues --- 0.07325 0.07479 0.09313 0.09531 0.09975 Eigenvalues --- 0.10653 0.24731 0.25545 0.26118 0.26148 Eigenvalues --- 0.26958 0.27638 0.28417 0.29127 0.30330 Eigenvalues --- 0.32041 0.32143 0.33700 0.36418 0.36914 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-3.81765715D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.86083 -2.82274 1.08405 -0.10286 -0.01928 Iteration 1 RMS(Cart)= 0.00292378 RMS(Int)= 0.00001580 Iteration 2 RMS(Cart)= 0.00000700 RMS(Int)= 0.00001194 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001194 Iteration 1 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000329 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.60224 0.00048 -0.00033 0.00031 0.00000 2.60224 R2 2.02971 0.00039 0.00013 -0.00005 0.00009 2.02980 R3 2.02668 0.00038 -0.00014 0.00030 0.00016 2.02684 R4 5.27911 -0.00105 0.00221 -0.00011 0.00207 5.28118 R5 4.18787 -0.00170 0.00004 0.00000 0.00003 4.18791 R6 4.93995 -0.00109 -0.00806 -0.00104 -0.00909 4.93087 R7 4.74457 -0.00080 0.00240 0.00081 0.00322 4.74779 R8 2.61763 0.00081 0.00029 -0.00012 0.00018 2.61781 R9 2.03343 0.00009 0.00061 -0.00062 0.00002 2.03345 R10 5.26911 -0.00142 0.00090 -0.00038 0.00051 5.26962 R11 5.57147 -0.00062 0.00054 -0.00041 0.00013 5.57160 R12 5.38432 -0.00043 0.00480 0.00061 0.00541 5.38973 R13 5.27036 -0.00083 0.00416 0.00092 0.00508 5.27544 R14 5.33539 -0.00026 0.01368 0.00317 0.01685 5.35224 R15 4.92667 -0.00097 0.00095 -0.00014 0.00080 4.92748 R16 5.36030 -0.00050 0.00712 0.00083 0.00794 5.36824 R17 4.75914 -0.00083 -0.00171 -0.00036 -0.00207 4.75707 R18 2.03013 0.00075 0.00010 -0.00012 -0.00001 2.03012 R19 2.02720 0.00056 0.00008 0.00022 0.00029 2.02749 R20 4.14841 -0.00301 0.00005 0.00000 0.00004 4.14845 R21 5.27674 -0.00150 -0.00296 -0.00078 -0.00374 5.27300 R22 4.91843 -0.00189 -0.00686 -0.00101 -0.00789 4.91054 R23 4.73740 -0.00142 0.00588 0.00144 0.00732 4.74472 R24 6.21948 -0.00042 0.01283 0.00054 0.01332 6.23280 R25 4.90955 -0.00184 -0.00338 -0.00012 -0.00350 4.90605 R26 4.74920 -0.00148 -0.00003 0.00066 0.00063 4.74983 R27 5.40438 -0.00057 -0.00463 -0.00082 -0.00545 5.39893 R28 2.61802 0.00086 0.00030 -0.00027 0.00003 2.61805 R29 2.03025 0.00078 0.00013 -0.00019 -0.00005 2.03020 R30 2.02726 0.00052 0.00010 0.00018 0.00029 2.02754 R31 2.60265 0.00048 -0.00026 0.00011 -0.00013 2.60253 R32 2.03316 0.00000 0.00004 0.00004 0.00008 2.03324 R33 2.02986 0.00043 0.00000 -0.00012 -0.00011 2.02975 R34 2.02673 0.00036 -0.00009 0.00016 0.00008 2.02681 A1 2.09957 -0.00018 -0.00213 0.00034 -0.00181 2.09776 A2 2.09309 -0.00002 0.00046 0.00041 0.00087 2.09396 A3 2.14797 0.00035 0.00310 0.00046 0.00352 2.15149 A4 2.00994 -0.00009 0.00098 -0.00077 0.00022 2.01016 A5 2.23297 0.00042 -0.00002 -0.00003 -0.00007 2.23290 A6 1.50122 0.00013 0.00372 -0.00006 0.00369 1.50491 A7 1.48433 0.00008 -0.00271 -0.00048 -0.00318 1.48115 A8 1.40806 0.00016 -0.00503 -0.00068 -0.00570 1.40236 A9 2.06786 0.00045 -0.00167 -0.00045 -0.00214 2.06572 A10 0.80757 0.00032 -0.00015 0.00026 0.00011 0.80768 A11 0.81825 0.00032 -0.00032 0.00012 -0.00019 0.81806 A12 0.72159 0.00027 0.00108 -0.00021 0.00087 0.72246 A13 2.12848 -0.00022 0.00189 0.00016 0.00203 2.13052 A14 2.06260 0.00005 0.00044 -0.00058 -0.00015 2.06245 A15 1.70538 0.00002 0.00073 0.00007 0.00078 1.70616 A16 1.89878 0.00002 -0.00118 -0.00021 -0.00141 1.89737 A17 2.06120 0.00007 -0.00209 0.00033 -0.00178 2.05942 A18 1.70075 -0.00025 -0.00151 -0.00013 -0.00164 1.69911 A19 1.89013 -0.00025 -0.00111 0.00012 -0.00100 1.88913 A20 1.90054 0.00018 0.00028 -0.00021 0.00007 1.90061 A21 2.12110 0.00029 0.00308 -0.00009 0.00298 2.12407 A22 1.51828 0.00003 0.00054 -0.00022 0.00033 1.51861 A23 1.50794 0.00009 0.00587 0.00015 0.00602 1.51396 A24 0.89598 0.00040 -0.00021 0.00000 -0.00020 0.89577 A25 1.00390 0.00039 -0.00065 0.00005 -0.00060 1.00330 A26 0.75187 0.00028 -0.00015 0.00001 -0.00013 0.75174 A27 0.75328 0.00021 -0.00083 -0.00002 -0.00085 0.75243 A28 1.00019 0.00036 -0.00022 0.00001 -0.00020 0.99999 A29 0.93096 0.00028 -0.00027 0.00012 -0.00014 0.93082 A30 2.09252 -0.00029 -0.00145 0.00045 -0.00103 2.09150 A31 2.08728 -0.00013 0.00152 -0.00003 0.00149 2.08877 A32 2.16047 0.00066 0.00131 -0.00003 0.00126 2.16173 A33 2.00648 -0.00013 0.00078 -0.00048 0.00033 2.00680 A34 2.24582 0.00061 -0.00148 0.00006 -0.00143 2.24440 A35 1.52055 0.00015 -0.00172 -0.00064 -0.00234 1.51821 A36 1.48463 0.00012 -0.00156 0.00035 -0.00121 1.48343 A37 1.41150 0.00032 -0.00112 0.00065 -0.00047 1.41102 A38 2.08107 0.00079 -0.00068 0.00022 -0.00047 2.08059 A39 0.81060 0.00052 0.00054 0.00022 0.00076 0.81137 A40 0.82085 0.00048 0.00019 0.00002 0.00021 0.82106 A41 0.72324 0.00048 0.00071 -0.00021 0.00050 0.72375 A42 0.81203 0.00049 -0.00014 0.00011 -0.00003 0.81200 A43 0.82076 0.00048 0.00035 0.00001 0.00037 0.82113 A44 2.25219 0.00054 -0.00419 -0.00047 -0.00467 2.24752 A45 0.72341 0.00048 0.00053 -0.00013 0.00039 0.72380 A46 2.16522 0.00060 -0.00105 -0.00028 -0.00134 2.16388 A47 1.52483 0.00011 -0.00341 -0.00106 -0.00446 1.52037 A48 1.40402 0.00038 0.00280 0.00103 0.00382 1.40784 A49 1.49088 0.00006 -0.00444 -0.00007 -0.00451 1.48637 A50 2.07300 0.00085 0.00331 0.00077 0.00408 2.07709 A51 2.09189 -0.00028 -0.00125 0.00067 -0.00060 2.09129 A52 2.08771 -0.00015 0.00061 0.00016 0.00077 2.08848 A53 2.00555 -0.00010 0.00189 -0.00081 0.00110 2.00664 A54 0.89431 0.00041 0.00056 0.00016 0.00072 0.89503 A55 0.99665 0.00040 0.00179 0.00021 0.00200 0.99865 A56 1.69746 -0.00022 0.00004 0.00010 0.00013 1.69759 A57 1.90501 0.00003 -0.00037 -0.00067 -0.00104 1.90397 A58 0.75173 0.00022 -0.00047 0.00018 -0.00029 0.75143 A59 0.75041 0.00029 0.00066 0.00009 0.00075 0.75116 A60 2.13668 0.00008 -0.00340 -0.00117 -0.00458 2.13211 A61 1.00042 0.00042 0.00091 0.00034 0.00126 1.00168 A62 0.92627 0.00031 0.00239 0.00037 0.00277 0.92904 A63 1.88419 -0.00019 0.00169 0.00053 0.00220 1.88640 A64 1.52224 -0.00009 -0.00006 -0.00072 -0.00077 1.52147 A65 1.70174 0.00010 0.00154 0.00052 0.00206 1.70380 A66 1.91334 0.00001 -0.00441 -0.00136 -0.00578 1.90757 A67 1.89243 0.00012 0.00136 0.00032 0.00168 1.89411 A68 1.53233 -0.00016 -0.00472 -0.00146 -0.00619 1.52614 A69 2.12859 -0.00020 0.00092 0.00031 0.00122 2.12981 A70 2.06202 0.00004 -0.00122 -0.00026 -0.00149 2.06054 A71 2.06339 0.00004 -0.00016 -0.00022 -0.00040 2.06299 A72 0.68577 0.00015 -0.00214 -0.00032 -0.00245 0.68332 A73 0.80941 0.00027 -0.00104 0.00005 -0.00098 0.80843 A74 0.81832 0.00030 -0.00033 0.00014 -0.00018 0.81814 A75 2.24198 0.00031 -0.00560 -0.00064 -0.00625 2.23572 A76 0.72188 0.00027 0.00027 -0.00010 0.00017 0.72205 A77 0.82174 0.00019 -0.00243 -0.00016 -0.00258 0.81916 A78 2.15382 0.00022 0.00096 -0.00009 0.00084 2.15465 A79 1.50757 0.00007 -0.00058 -0.00048 -0.00102 1.50655 A80 1.39907 0.00018 -0.00193 -0.00005 -0.00197 1.39710 A81 1.07927 0.00030 -0.00178 -0.00011 -0.00189 1.07739 A82 1.49290 0.00001 -0.00822 -0.00096 -0.00916 1.48374 A83 2.05803 0.00047 0.00108 0.00042 0.00146 2.05950 A84 1.61929 0.00002 -0.00271 -0.00064 -0.00336 1.61593 A85 2.32871 0.00026 -0.00258 -0.00061 -0.00323 2.32548 A86 1.09483 0.00021 0.00608 0.00128 0.00736 1.10220 A87 2.09887 -0.00010 -0.00178 0.00072 -0.00108 2.09779 A88 2.09267 -0.00002 0.00057 0.00043 0.00100 2.09367 A89 2.00933 -0.00010 0.00223 -0.00107 0.00119 2.01052 D1 -3.11669 0.00017 0.00432 0.00036 0.00469 -3.11200 D2 -0.24476 -0.00026 0.00480 0.00005 0.00485 -0.23991 D3 -2.27475 -0.00051 0.00380 0.00050 0.00431 -2.27044 D4 -1.93523 -0.00032 0.00466 0.00068 0.00533 -1.92990 D5 0.46554 0.00093 0.00588 0.00062 0.00651 0.47205 D6 -2.94571 0.00051 0.00636 0.00031 0.00667 -2.93905 D7 1.30749 0.00025 0.00536 0.00075 0.00612 1.31361 D8 1.64701 0.00044 0.00622 0.00093 0.00715 1.65415 D9 -1.25756 0.00049 0.01035 0.00093 0.01130 -1.24626 D10 1.61437 0.00006 0.01082 0.00062 0.01146 1.62583 D11 -0.41561 -0.00020 0.00983 0.00106 0.01091 -0.40470 D12 -0.07609 -0.00001 0.01068 0.00125 0.01194 -0.06416 D13 2.56141 -0.00012 -0.00498 0.00011 -0.00486 2.55655 D14 3.01614 -0.00003 -0.00539 0.00016 -0.00522 3.01092 D15 2.16007 -0.00001 -0.00881 -0.00062 -0.00943 2.15064 D16 -1.97285 -0.00006 -0.01032 -0.00112 -0.01143 -1.98428 D17 3.08154 0.00000 0.00774 0.00083 0.00858 3.09011 D18 -2.74692 0.00009 0.00733 0.00089 0.00821 -2.73871 D19 2.68019 0.00011 0.00392 0.00010 0.00401 2.68420 D20 -1.45272 0.00006 0.00240 -0.00040 0.00201 -1.45071 D21 2.06649 -0.00007 0.00590 0.00134 0.00725 2.07374 D22 2.52122 0.00002 0.00548 0.00140 0.00688 2.52810 D23 1.66514 0.00005 0.00207 0.00061 0.00268 1.66782 D24 -2.46777 0.00000 0.00056 0.00011 0.00068 -2.46709 D25 3.12973 0.00017 -0.00387 0.00007 -0.00380 3.12593 D26 -0.49342 -0.00113 -0.00164 -0.00022 -0.00187 -0.49529 D27 1.23856 -0.00034 -0.00114 0.00063 -0.00051 1.23805 D28 0.25760 0.00060 -0.00470 0.00052 -0.00420 0.25340 D29 2.91763 -0.00070 -0.00248 0.00022 -0.00227 2.91537 D30 -1.63357 0.00009 -0.00198 0.00108 -0.00091 -1.63448 D31 2.27388 0.00070 -0.00033 0.00059 0.00025 2.27414 D32 -1.34926 -0.00060 0.00189 0.00029 0.00219 -1.34708 D33 0.38272 0.00019 0.00239 0.00115 0.00354 0.38626 D34 1.93011 0.00059 0.00086 0.00089 0.00175 1.93186 D35 -1.69304 -0.00071 0.00308 0.00059 0.00368 -1.68935 D36 0.03894 0.00009 0.00358 0.00145 0.00504 0.04398 D37 -2.67948 -0.00010 -0.00339 0.00011 -0.00327 -2.68275 D38 -1.66539 0.00009 -0.00273 -0.00014 -0.00287 -1.66826 D39 -2.12545 0.00009 -0.00219 -0.00165 -0.00385 -2.12930 D40 1.45055 -0.00024 -0.00432 0.00081 -0.00352 1.44703 D41 2.46464 -0.00004 -0.00367 0.00055 -0.00312 2.46152 D42 2.00458 -0.00005 -0.00313 -0.00095 -0.00410 2.00049 D43 -3.10748 -0.00003 0.00214 0.00099 0.00313 -3.10435 D44 -2.09338 0.00016 0.00280 0.00073 0.00353 -2.08986 D45 -2.55345 0.00016 0.00334 -0.00077 0.00255 -2.55089 D46 2.72025 -0.00004 0.00278 0.00118 0.00398 2.72423 D47 -2.54884 0.00015 0.00344 0.00093 0.00437 -2.54447 D48 -3.00890 0.00015 0.00398 -0.00058 0.00340 -3.00550 D49 -2.42811 0.00003 -0.00013 0.00081 0.00067 -2.42744 D50 2.42760 -0.00003 -0.00412 0.00042 -0.00370 2.42389 D51 -3.12994 -0.00003 -0.00710 -0.00047 -0.00757 -3.13751 D52 3.12670 0.00003 0.00582 0.00115 0.00697 3.13367 D53 1.69923 -0.00004 0.00184 0.00076 0.00259 1.70182 D54 2.42487 -0.00003 -0.00114 -0.00013 -0.00128 2.42360 D55 -1.72368 0.00005 0.00627 0.00137 0.00764 -1.71604 D56 3.13203 -0.00001 0.00228 0.00098 0.00327 3.13530 D57 -2.42551 -0.00001 -0.00069 0.00009 -0.00060 -2.42611 D58 2.67804 0.00015 0.00537 0.00027 0.00563 2.68368 D59 1.66354 0.00006 0.00426 0.00052 0.00478 1.66832 D60 2.15919 0.00006 -0.00773 -0.00031 -0.00802 2.15116 D61 3.08187 0.00001 0.00778 0.00087 0.00864 3.09052 D62 2.06737 -0.00008 0.00667 0.00112 0.00779 2.07516 D63 2.56302 -0.00008 -0.00532 0.00029 -0.00501 2.55801 D64 -2.74660 0.00009 0.00756 0.00089 0.00844 -2.73816 D65 2.52208 0.00000 0.00644 0.00114 0.00758 2.52966 D66 3.01773 0.00001 -0.00555 0.00030 -0.00522 3.01251 D67 0.94488 -0.00028 0.00484 0.00101 0.00586 0.95074 D68 -0.94217 0.00024 -0.00554 -0.00129 -0.00683 -0.94900 D69 -2.55294 0.00016 0.00331 -0.00060 0.00269 -2.55025 D70 -3.00814 0.00014 0.00420 -0.00049 0.00369 -3.00445 D71 -2.12752 0.00012 -0.00081 -0.00132 -0.00215 -2.12967 D72 1.99845 0.00003 0.00033 -0.00080 -0.00048 1.99797 D73 -3.10798 -0.00003 0.00275 0.00104 0.00378 -3.10420 D74 2.72000 -0.00005 0.00364 0.00115 0.00478 2.72478 D75 -2.68257 -0.00006 -0.00138 0.00032 -0.00106 -2.68363 D76 1.44340 -0.00016 -0.00023 0.00084 0.00061 1.44401 D77 -2.09345 0.00016 0.00341 0.00061 0.00402 -2.08943 D78 -2.54866 0.00014 0.00430 0.00072 0.00502 -2.54363 D79 -1.66804 0.00013 -0.00071 -0.00011 -0.00082 -1.66886 D80 2.45794 0.00003 0.00043 0.00042 0.00085 2.45879 D81 2.01003 0.00019 0.00200 0.00036 0.00235 2.01238 D82 -2.01099 -0.00016 -0.00082 -0.00056 -0.00137 -2.01236 D83 0.37934 0.00021 0.00424 0.00129 0.00551 0.38486 D84 0.03601 0.00010 0.00558 0.00148 0.00706 0.04307 D85 1.22915 -0.00021 0.00299 0.00131 0.00428 1.23343 D86 -1.65055 0.00030 0.00517 0.00214 0.00729 -1.64326 D87 2.28017 0.00063 -0.00280 0.00011 -0.00269 2.27748 D88 1.93683 0.00051 -0.00147 0.00030 -0.00115 1.93569 D89 3.12997 0.00021 -0.00406 0.00013 -0.00393 3.12605 D90 0.25027 0.00072 -0.00188 0.00096 -0.00092 0.24936 D91 -1.34586 -0.00061 0.00061 -0.00006 0.00054 -1.34532 D92 -1.68920 -0.00072 0.00195 0.00013 0.00208 -1.68711 D93 -0.49606 -0.00103 -0.00064 -0.00005 -0.00070 -0.49675 D94 2.90743 -0.00052 0.00153 0.00078 0.00231 2.90974 D95 -0.41205 -0.00019 0.00766 0.00103 0.00869 -0.40336 D96 0.25662 -0.00006 0.00075 0.00023 0.00098 0.25760 D97 -2.28449 -0.00038 0.00926 0.00117 0.01043 -2.27405 D98 1.30236 0.00020 0.00607 0.00122 0.00729 1.30965 D99 -0.07270 0.00001 0.00825 0.00130 0.00954 -0.06315 D100 0.59597 0.00014 0.00133 0.00050 0.00184 0.59781 D101 -1.94513 -0.00018 0.00985 0.00143 0.01129 -1.93385 D102 1.64171 0.00040 0.00666 0.00149 0.00815 1.64986 D103 -1.24818 0.00041 0.00561 0.00047 0.00608 -1.24210 D104 -0.57951 0.00054 -0.00130 -0.00033 -0.00163 -0.58114 D105 -3.12062 0.00022 0.00721 0.00061 0.00782 -3.11279 D106 0.46623 0.00080 0.00402 0.00066 0.00468 0.47091 D107 1.63133 -0.00010 0.00328 -0.00037 0.00291 1.63423 D108 2.29999 0.00003 -0.00363 -0.00117 -0.00480 2.29519 D109 -0.24111 -0.00029 0.00488 -0.00023 0.00465 -0.23646 D110 -2.93745 0.00029 0.00169 -0.00018 0.00151 -2.93594 Item Value Threshold Converged? Maximum Force 0.000131 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.016241 0.001800 NO RMS Displacement 0.002924 0.001200 NO Predicted change in Energy=-4.642702D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.468323 -0.764309 2.237083 2 6 0 -1.443507 -0.201052 1.444612 3 1 0 -0.724978 -1.524346 2.951379 4 1 0 0.427024 -0.215938 2.456229 5 6 0 -1.151080 0.756671 0.487396 6 1 0 -2.402393 -0.686971 1.396503 7 1 0 -1.938228 1.161780 -0.121206 8 1 0 -0.305315 1.402676 0.623343 9 6 0 -0.154348 -0.502096 -1.009674 10 6 0 0.825052 -1.082017 -0.219840 11 1 0 0.114130 0.252553 -1.725648 12 1 0 -1.042231 -1.055891 -1.246637 13 6 0 0.529512 -2.040007 0.724397 14 1 0 1.787918 -0.603960 -0.175034 15 1 0 1.308524 -2.451010 1.339134 16 1 0 -0.332621 -2.665923 0.600707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377045 0.000000 3 H 1.074126 2.130197 0.000000 4 H 1.072559 2.126612 1.812240 0.000000 5 C 2.416805 1.385283 3.384644 2.704198 0.000000 6 H 2.110257 1.076055 2.435684 3.057858 2.115742 7 H 3.381119 2.133974 4.257702 3.759747 1.074295 8 H 2.706761 2.131175 3.763420 2.552588 1.072904 9 C 3.272425 2.788562 4.130443 3.525956 2.195265 10 C 2.794678 2.948366 3.557370 2.840751 2.790351 11 H 4.132372 3.561255 5.073072 4.219654 2.598548 12 H 3.542696 2.852121 4.235970 4.071296 2.510797 13 C 2.216145 2.791643 2.607508 2.517335 3.271387 14 H 3.306757 3.636990 4.115364 2.987665 3.305729 15 H 2.609302 3.556278 2.755571 2.649621 4.130900 16 H 2.512424 2.832284 2.642499 3.165825 3.520918 6 7 8 9 10 6 H 0.000000 7 H 2.436549 0.000000 8 H 3.059762 1.810743 0.000000 9 C 3.298117 2.596168 2.513502 0.000000 10 C 3.631120 3.560909 2.856989 1.385413 0.000000 11 H 4.118668 2.759185 2.648862 1.074335 2.133998 12 H 2.995385 2.643383 3.175598 1.072929 2.131136 13 C 3.298257 4.129918 3.543898 2.416575 1.377198 14 H 4.476084 4.123700 3.007594 2.116458 1.075944 15 H 4.109261 5.072104 4.238836 3.384547 2.130325 16 H 2.972120 4.213127 4.068754 2.703193 2.126561 11 12 13 14 15 11 H 0.000000 12 H 1.810704 0.000000 13 C 3.380990 2.706258 0.000000 14 H 2.437126 3.059790 2.110638 0.000000 15 H 4.257783 3.762794 1.074097 2.436004 0.000000 16 H 3.758858 2.551161 1.072541 3.057801 1.812407 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.080835 1.204933 0.257660 2 6 0 1.441634 0.000731 -0.304456 3 1 0 1.365171 2.127593 -0.213082 4 1 0 0.893047 1.269446 1.311679 5 6 0 1.066610 -1.211820 0.250601 6 1 0 1.806020 0.001631 -1.316937 7 1 0 1.355896 -2.130079 -0.226079 8 1 0 0.900099 -1.283130 1.308103 9 6 0 -1.070828 -1.207838 -0.249930 10 6 0 -1.443287 0.006226 0.303869 11 1 0 -1.366093 -2.124932 0.225415 12 1 0 -0.901499 -1.279610 -1.306979 13 6 0 -1.074671 1.208723 -0.257197 14 1 0 -1.815749 0.009063 1.313285 15 1 0 -1.357476 2.132820 0.211579 16 1 0 -0.881166 1.271468 -1.310269 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5609545 3.6507639 2.3240249 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 227.5688440782 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) = -231.614988204 A.U. after 10 cycles Convg = 0.9713D-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 0.003872604 -0.004952001 -0.006036322 2 6 -0.000059146 0.000215378 0.000006288 3 1 0.000064437 0.000004819 0.000019756 4 1 0.000040370 0.000021016 0.000079505 5 6 0.006741469 -0.008462988 -0.009939655 6 1 0.000064252 -0.000049308 -0.000034834 7 1 0.000056651 0.000153500 0.000040154 8 1 -0.000005484 0.000116872 0.000156896 9 6 -0.006582063 0.008269305 0.010055491 10 6 -0.000164703 -0.000223237 -0.000173243 11 1 -0.000126056 -0.000054497 -0.000074868 12 1 0.000065660 -0.000145541 -0.000124859 13 6 -0.003923385 0.005169836 0.005832470 14 1 -0.000108537 0.000214417 0.000214635 15 1 -0.000052977 -0.000066536 0.000050945 16 1 0.000116908 -0.000211035 -0.000072358 ------------------------------------------------------------------- Cartesian Forces: Max 0.010055491 RMS 0.003479899 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003009413 RMS 0.000500907 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 7 8 9 10 11 12 DE= -1.54D-05 DEPred=-4.64D-06 R= 3.31D+00 SS= 1.41D+00 RLast= 6.90D-02 DXNew= 2.4000D+00 2.0687D-01 Trust test= 3.31D+00 RLast= 6.90D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00275 0.00845 0.01334 0.01891 0.02497 Eigenvalues --- 0.02693 0.03179 0.03556 0.03969 0.03997 Eigenvalues --- 0.04137 0.04448 0.04763 0.05001 0.05256 Eigenvalues --- 0.05708 0.05858 0.06055 0.06296 0.06639 Eigenvalues --- 0.07274 0.07656 0.09319 0.09516 0.09984 Eigenvalues --- 0.10526 0.24746 0.25516 0.26126 0.26163 Eigenvalues --- 0.26967 0.27637 0.28439 0.29187 0.30353 Eigenvalues --- 0.32036 0.32149 0.33687 0.36486 0.37508 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-2.51644037D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.07229 -2.42043 1.87974 -0.59219 0.06059 Iteration 1 RMS(Cart)= 0.00131146 RMS(Int)= 0.00000537 Iteration 2 RMS(Cart)= 0.00000130 RMS(Int)= 0.00000501 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000501 Iteration 1 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000273 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.60224 0.00050 0.00007 -0.00006 0.00001 2.60225 R2 2.02980 0.00040 0.00001 0.00006 0.00006 2.02987 R3 2.02684 0.00034 0.00034 -0.00019 0.00015 2.02699 R4 5.28118 -0.00106 -0.00029 -0.00010 -0.00039 5.28078 R5 4.18791 -0.00169 0.00001 0.00000 0.00000 4.18791 R6 4.93087 -0.00099 -0.00311 0.00002 -0.00309 4.92778 R7 4.74779 -0.00082 0.00250 0.00078 0.00327 4.75106 R8 2.61781 0.00075 -0.00016 0.00003 -0.00013 2.61767 R9 2.03345 0.00012 -0.00041 0.00039 -0.00003 2.03342 R10 5.26962 -0.00146 -0.00081 -0.00002 -0.00084 5.26878 R11 5.57160 -0.00064 -0.00158 0.00049 -0.00109 5.57051 R12 5.38973 -0.00050 0.00275 -0.00011 0.00264 5.39236 R13 5.27544 -0.00083 0.00126 0.00078 0.00204 5.27748 R14 5.35224 -0.00030 0.00703 0.00195 0.00898 5.36122 R15 4.92748 -0.00096 0.00001 0.00005 0.00006 4.92754 R16 5.36824 -0.00054 0.00336 -0.00028 0.00308 5.37132 R17 4.75707 -0.00085 0.00070 -0.00050 0.00019 4.75726 R18 2.03012 0.00075 -0.00008 0.00011 0.00004 2.03016 R19 2.02749 0.00050 0.00032 -0.00011 0.00022 2.02771 R20 4.14845 -0.00301 0.00000 0.00000 -0.00001 4.14844 R21 5.27300 -0.00151 -0.00227 -0.00022 -0.00249 5.27050 R22 4.91054 -0.00182 -0.00294 0.00004 -0.00290 4.90764 R23 4.74472 -0.00147 0.00460 0.00066 0.00526 4.74998 R24 6.23280 -0.00044 0.00322 0.00080 0.00404 6.23684 R25 4.90605 -0.00178 -0.00110 0.00047 -0.00063 4.90542 R26 4.74983 -0.00151 0.00260 0.00022 0.00281 4.75264 R27 5.39893 -0.00060 -0.00081 -0.00091 -0.00172 5.39721 R28 2.61805 0.00079 -0.00028 0.00005 -0.00023 2.61783 R29 2.03020 0.00076 -0.00014 0.00012 -0.00002 2.03018 R30 2.02754 0.00049 0.00028 -0.00009 0.00020 2.02774 R31 2.60253 0.00048 -0.00016 -0.00004 -0.00020 2.60232 R32 2.03324 0.00001 0.00003 0.00004 0.00007 2.03330 R33 2.02975 0.00043 -0.00011 0.00014 0.00003 2.02978 R34 2.02681 0.00034 0.00018 -0.00003 0.00015 2.02696 A1 2.09776 -0.00017 -0.00024 -0.00008 -0.00032 2.09744 A2 2.09396 -0.00001 0.00051 0.00000 0.00050 2.09446 A3 2.15149 0.00033 0.00091 0.00043 0.00135 2.15284 A4 2.01016 -0.00010 -0.00065 -0.00001 -0.00066 2.00950 A5 2.23290 0.00042 -0.00007 0.00001 -0.00004 2.23286 A6 1.50491 0.00012 0.00092 0.00010 0.00100 1.50592 A7 1.48115 0.00009 -0.00122 -0.00006 -0.00128 1.47986 A8 1.40236 0.00017 -0.00124 -0.00035 -0.00159 1.40077 A9 2.06572 0.00044 -0.00020 -0.00035 -0.00055 2.06517 A10 0.80768 0.00032 0.00023 0.00002 0.00026 0.80793 A11 0.81806 0.00032 0.00005 -0.00005 0.00000 0.81806 A12 0.72246 0.00026 -0.00004 -0.00007 -0.00010 0.72235 A13 2.13052 -0.00024 0.00067 -0.00036 0.00032 2.13084 A14 2.06245 0.00004 -0.00037 -0.00002 -0.00038 2.06206 A15 1.70616 0.00001 0.00050 -0.00023 0.00028 1.70645 A16 1.89737 0.00002 -0.00035 -0.00044 -0.00079 1.89658 A17 2.05942 0.00009 -0.00020 0.00022 0.00002 2.05945 A18 1.69911 -0.00025 -0.00028 -0.00031 -0.00060 1.69851 A19 1.88913 -0.00024 0.00006 -0.00027 -0.00021 1.88892 A20 1.90061 0.00018 -0.00013 -0.00038 -0.00051 1.90010 A21 2.12407 0.00027 0.00084 -0.00025 0.00060 2.12467 A22 1.51861 0.00003 -0.00005 -0.00036 -0.00042 1.51820 A23 1.51396 0.00007 0.00170 0.00001 0.00171 1.51568 A24 0.89577 0.00039 0.00003 -0.00012 -0.00009 0.89569 A25 1.00330 0.00039 -0.00009 -0.00024 -0.00033 1.00298 A26 0.75174 0.00027 0.00000 -0.00007 -0.00006 0.75168 A27 0.75243 0.00021 -0.00016 -0.00017 -0.00034 0.75209 A28 0.99999 0.00036 -0.00009 -0.00020 -0.00029 0.99970 A29 0.93082 0.00028 -0.00005 -0.00030 -0.00035 0.93047 A30 2.09150 -0.00029 -0.00017 0.00022 0.00006 2.09155 A31 2.08877 -0.00014 0.00034 -0.00026 0.00007 2.08885 A32 2.16173 0.00065 0.00003 0.00003 0.00006 2.16179 A33 2.00680 -0.00013 -0.00033 -0.00014 -0.00048 2.00632 A34 2.24440 0.00063 -0.00031 0.00032 0.00002 2.24442 A35 1.51821 0.00018 -0.00100 -0.00020 -0.00121 1.51700 A36 1.48343 0.00016 -0.00012 0.00069 0.00058 1.48400 A37 1.41102 0.00034 0.00128 0.00052 0.00180 1.41282 A38 2.08059 0.00079 0.00093 0.00013 0.00106 2.08166 A39 0.81137 0.00050 0.00041 0.00008 0.00049 0.81186 A40 0.82106 0.00047 0.00002 -0.00006 -0.00003 0.82103 A41 0.72375 0.00046 -0.00013 -0.00007 -0.00020 0.72355 A42 0.81200 0.00048 0.00007 0.00005 0.00012 0.81213 A43 0.82113 0.00046 0.00004 -0.00009 -0.00005 0.82108 A44 2.24752 0.00058 -0.00157 0.00002 -0.00155 2.24597 A45 0.72380 0.00046 -0.00012 -0.00009 -0.00021 0.72359 A46 2.16388 0.00060 -0.00088 -0.00013 -0.00101 2.16287 A47 1.52037 0.00015 -0.00188 -0.00041 -0.00229 1.51807 A48 1.40784 0.00036 0.00249 0.00080 0.00329 1.41114 A49 1.48637 0.00013 -0.00126 0.00040 -0.00086 1.48551 A50 2.07709 0.00081 0.00232 0.00042 0.00274 2.07982 A51 2.09129 -0.00027 0.00026 0.00011 0.00037 2.09166 A52 2.08848 -0.00013 0.00025 -0.00013 0.00012 2.08860 A53 2.00664 -0.00013 -0.00038 -0.00010 -0.00049 2.00615 A54 0.89503 0.00040 0.00040 -0.00007 0.00033 0.89536 A55 0.99865 0.00037 0.00063 -0.00015 0.00048 0.99913 A56 1.69759 -0.00022 0.00037 -0.00022 0.00016 1.69774 A57 1.90397 0.00004 -0.00082 -0.00065 -0.00147 1.90249 A58 0.75143 0.00023 0.00010 -0.00006 0.00003 0.75146 A59 0.75116 0.00027 0.00028 -0.00005 0.00023 0.75139 A60 2.13211 0.00010 -0.00203 -0.00092 -0.00294 2.12916 A61 1.00168 0.00041 0.00055 -0.00010 0.00045 1.00213 A62 0.92904 0.00029 0.00083 -0.00020 0.00063 0.92967 A63 1.88640 -0.00020 0.00116 -0.00006 0.00110 1.88750 A64 1.52147 -0.00008 -0.00078 -0.00063 -0.00141 1.52006 A65 1.70380 0.00010 0.00117 0.00011 0.00129 1.70509 A66 1.90757 0.00003 -0.00259 -0.00098 -0.00357 1.90399 A67 1.89411 0.00011 0.00085 -0.00008 0.00077 1.89488 A68 1.52614 -0.00013 -0.00274 -0.00101 -0.00375 1.52239 A69 2.12981 -0.00020 0.00057 -0.00019 0.00039 2.13020 A70 2.06054 0.00005 -0.00057 0.00008 -0.00049 2.06005 A71 2.06299 0.00003 -0.00019 -0.00011 -0.00030 2.06269 A72 0.68332 0.00016 -0.00076 -0.00009 -0.00084 0.68248 A73 0.80843 0.00027 -0.00017 -0.00010 -0.00027 0.80815 A74 0.81814 0.00030 0.00002 -0.00010 -0.00008 0.81805 A75 2.23572 0.00037 -0.00204 -0.00017 -0.00220 2.23353 A76 0.72205 0.00026 -0.00014 0.00000 -0.00014 0.72192 A77 0.81916 0.00021 -0.00071 -0.00009 -0.00080 0.81836 A78 2.15465 0.00021 -0.00015 -0.00004 -0.00017 2.15448 A79 1.50655 0.00010 -0.00056 0.00007 -0.00050 1.50605 A80 1.39710 0.00018 -0.00005 0.00029 0.00023 1.39733 A81 1.07739 0.00030 -0.00059 -0.00006 -0.00065 1.07674 A82 1.48374 0.00008 -0.00301 -0.00016 -0.00318 1.48056 A83 2.05950 0.00045 0.00108 0.00043 0.00152 2.06102 A84 1.61593 0.00002 -0.00152 -0.00013 -0.00165 1.61428 A85 2.32548 0.00030 -0.00124 -0.00001 -0.00122 2.32426 A86 1.10220 0.00018 0.00333 0.00059 0.00392 1.10612 A87 2.09779 -0.00009 0.00018 -0.00002 0.00017 2.09796 A88 2.09367 -0.00002 0.00069 0.00001 0.00069 2.09436 A89 2.01052 -0.00013 -0.00063 -0.00014 -0.00078 2.00973 D1 -3.11200 0.00015 0.00123 0.00011 0.00134 -3.11066 D2 -0.23991 -0.00028 0.00169 -0.00052 0.00118 -0.23874 D3 -2.27044 -0.00052 0.00167 0.00010 0.00176 -2.26868 D4 -1.92990 -0.00034 0.00211 0.00018 0.00229 -1.92761 D5 0.47205 0.00090 0.00238 0.00034 0.00272 0.47477 D6 -2.93905 0.00047 0.00284 -0.00029 0.00255 -2.93650 D7 1.31361 0.00022 0.00282 0.00032 0.00314 1.31675 D8 1.65415 0.00041 0.00326 0.00041 0.00367 1.65782 D9 -1.24626 0.00044 0.00309 0.00053 0.00361 -1.24265 D10 1.62583 0.00001 0.00355 -0.00010 0.00344 1.62927 D11 -0.40470 -0.00023 0.00352 0.00052 0.00403 -0.40067 D12 -0.06416 -0.00005 0.00396 0.00060 0.00456 -0.05960 D13 2.55655 -0.00010 -0.00124 0.00015 -0.00109 2.55545 D14 3.01092 -0.00001 -0.00129 0.00025 -0.00104 3.00988 D15 2.15064 0.00003 -0.00314 -0.00039 -0.00353 2.14711 D16 -1.98428 -0.00001 -0.00390 -0.00065 -0.00455 -1.98883 D17 3.09011 -0.00004 0.00277 0.00051 0.00328 3.09339 D18 -2.73871 0.00005 0.00272 0.00061 0.00333 -2.73537 D19 2.68420 0.00009 0.00087 -0.00003 0.00084 2.68504 D20 -1.45071 0.00005 0.00011 -0.00029 -0.00018 -1.45090 D21 2.07374 -0.00008 0.00297 0.00060 0.00356 2.07730 D22 2.52810 0.00001 0.00292 0.00070 0.00362 2.53172 D23 1.66782 0.00005 0.00107 0.00006 0.00113 1.66895 D24 -2.46709 0.00001 0.00031 -0.00020 0.00010 -2.46699 D25 3.12593 0.00021 -0.00071 0.00039 -0.00032 3.12561 D26 -0.49529 -0.00112 -0.00118 -0.00008 -0.00126 -0.49655 D27 1.23805 -0.00032 0.00088 0.00045 0.00134 1.23939 D28 0.25340 0.00065 -0.00115 0.00105 -0.00009 0.25330 D29 2.91537 -0.00068 -0.00162 0.00059 -0.00104 2.91433 D30 -1.63448 0.00012 0.00044 0.00112 0.00156 -1.63292 D31 2.27414 0.00073 0.00028 0.00081 0.00109 2.27523 D32 -1.34708 -0.00061 -0.00020 0.00035 0.00015 -1.34693 D33 0.38626 0.00020 0.00187 0.00088 0.00274 0.38900 D34 1.93186 0.00063 0.00086 0.00099 0.00185 1.93371 D35 -1.68935 -0.00070 0.00038 0.00053 0.00091 -1.68845 D36 0.04398 0.00010 0.00244 0.00106 0.00350 0.04749 D37 -2.68275 -0.00008 -0.00063 0.00046 -0.00018 -2.68293 D38 -1.66826 0.00011 -0.00086 0.00035 -0.00052 -1.66878 D39 -2.12930 0.00008 -0.00188 -0.00082 -0.00270 -2.13200 D40 1.44703 -0.00020 -0.00042 0.00073 0.00031 1.44734 D41 2.46152 -0.00001 -0.00066 0.00063 -0.00003 2.46149 D42 2.00049 -0.00005 -0.00167 -0.00055 -0.00221 1.99827 D43 -3.10435 -0.00003 0.00151 0.00086 0.00237 -3.10198 D44 -2.08986 0.00016 0.00127 0.00075 0.00202 -2.08783 D45 -2.55089 0.00012 0.00026 -0.00042 -0.00016 -2.55105 D46 2.72423 -0.00004 0.00186 0.00090 0.00276 2.72699 D47 -2.54447 0.00015 0.00162 0.00080 0.00242 -2.54205 D48 -3.00550 0.00012 0.00061 -0.00038 0.00024 -3.00527 D49 -2.42744 0.00005 0.00055 0.00007 0.00063 -2.42682 D50 2.42389 0.00000 -0.00054 0.00032 -0.00022 2.42367 D51 -3.13751 0.00001 -0.00239 -0.00029 -0.00267 -3.14019 D52 3.13367 0.00002 0.00265 0.00058 0.00324 3.13690 D53 1.70182 -0.00003 0.00156 0.00083 0.00239 1.70420 D54 2.42360 -0.00003 -0.00029 0.00022 -0.00006 2.42353 D55 -1.71604 0.00005 0.00271 0.00029 0.00300 -1.71304 D56 3.13530 0.00001 0.00162 0.00053 0.00215 3.13744 D57 -2.42611 0.00001 -0.00023 -0.00007 -0.00030 -2.42641 D58 2.68368 0.00011 0.00144 -0.00005 0.00140 2.68508 D59 1.66832 0.00004 0.00157 -0.00016 0.00142 1.66974 D60 2.15116 0.00009 -0.00251 -0.00051 -0.00303 2.14813 D61 3.09052 -0.00003 0.00283 0.00044 0.00328 3.09380 D62 2.07516 -0.00010 0.00297 0.00033 0.00330 2.07846 D63 2.55801 -0.00005 -0.00112 -0.00002 -0.00115 2.55686 D64 -2.73816 0.00006 0.00282 0.00051 0.00333 -2.73483 D65 2.52966 -0.00001 0.00295 0.00040 0.00335 2.53301 D66 3.01251 0.00003 -0.00113 0.00005 -0.00110 3.01141 D67 0.95074 -0.00029 0.00218 0.00004 0.00222 0.95296 D68 -0.94900 0.00024 -0.00249 -0.00034 -0.00282 -0.95182 D69 -2.55025 0.00012 0.00059 -0.00067 -0.00007 -2.55032 D70 -3.00445 0.00011 0.00091 -0.00068 0.00023 -3.00422 D71 -2.12967 0.00010 -0.00100 -0.00100 -0.00200 -2.13167 D72 1.99797 0.00001 -0.00038 -0.00055 -0.00092 1.99705 D73 -3.10420 -0.00003 0.00177 0.00075 0.00253 -3.10168 D74 2.72478 -0.00005 0.00208 0.00074 0.00283 2.72761 D75 -2.68363 -0.00005 0.00018 0.00042 0.00060 -2.68303 D76 1.44401 -0.00015 0.00080 0.00087 0.00168 1.44569 D77 -2.08943 0.00014 0.00136 0.00065 0.00201 -2.08743 D78 -2.54363 0.00013 0.00167 0.00063 0.00231 -2.54133 D79 -1.66886 0.00012 -0.00024 0.00031 0.00008 -1.66878 D80 2.45879 0.00003 0.00039 0.00077 0.00116 2.45994 D81 2.01238 0.00018 0.00081 0.00077 0.00159 2.01397 D82 -2.01236 -0.00018 -0.00060 -0.00090 -0.00150 -2.01386 D83 0.38486 0.00020 0.00240 0.00104 0.00345 0.38831 D84 0.04307 0.00009 0.00289 0.00117 0.00406 0.04713 D85 1.23343 -0.00021 0.00256 0.00100 0.00356 1.23699 D86 -1.64326 0.00029 0.00338 0.00193 0.00531 -1.63795 D87 2.27748 0.00068 -0.00083 0.00043 -0.00040 2.27708 D88 1.93569 0.00057 -0.00034 0.00056 0.00021 1.93590 D89 3.12605 0.00027 -0.00067 0.00039 -0.00029 3.12576 D90 0.24936 0.00076 0.00014 0.00132 0.00146 0.25082 D91 -1.34532 -0.00061 -0.00065 0.00013 -0.00052 -1.34584 D92 -1.68711 -0.00072 -0.00016 0.00026 0.00009 -1.68702 D93 -0.49675 -0.00102 -0.00049 0.00008 -0.00041 -0.49716 D94 2.90974 -0.00052 0.00033 0.00102 0.00134 2.91109 D95 -0.40336 -0.00021 0.00287 0.00049 0.00336 -0.40001 D96 0.25760 -0.00006 0.00040 0.00026 0.00066 0.25826 D97 -2.27405 -0.00045 0.00365 0.00044 0.00408 -2.26997 D98 1.30965 0.00018 0.00320 0.00087 0.00407 1.31372 D99 -0.06315 -0.00001 0.00333 0.00064 0.00396 -0.05919 D100 0.59781 0.00014 0.00086 0.00041 0.00127 0.59907 D101 -1.93385 -0.00025 0.00410 0.00059 0.00469 -1.92916 D102 1.64986 0.00037 0.00366 0.00102 0.00468 1.65454 D103 -1.24210 0.00040 0.00131 0.00024 0.00155 -1.24055 D104 -0.58114 0.00055 -0.00115 0.00001 -0.00114 -0.58228 D105 -3.11279 0.00016 0.00209 0.00019 0.00228 -3.11051 D106 0.47091 0.00078 0.00165 0.00062 0.00227 0.47318 D107 1.63423 -0.00010 0.00044 -0.00067 -0.00023 1.63401 D108 2.29519 0.00005 -0.00202 -0.00090 -0.00292 2.29227 D109 -0.23646 -0.00034 0.00122 -0.00072 0.00050 -0.23596 D110 -2.93594 0.00028 0.00077 -0.00029 0.00049 -2.93545 Item Value Threshold Converged? Maximum Force 0.000084 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.005951 0.001800 NO RMS Displacement 0.001312 0.001200 NO Predicted change in Energy=-1.629707D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.468970 -0.765238 2.236728 2 6 0 -1.443126 -0.199956 1.444423 3 1 0 -0.727166 -1.525863 2.949892 4 1 0 0.426545 -0.217990 2.458362 5 6 0 -1.149385 0.757450 0.487392 6 1 0 -2.402718 -0.684447 1.396344 7 1 0 -1.935949 1.163815 -0.121162 8 1 0 -0.303130 1.402915 0.623778 9 6 0 -0.155894 -0.503396 -1.010076 10 6 0 0.824188 -1.081841 -0.220216 11 1 0 0.111167 0.251668 -1.726126 12 1 0 -1.043030 -1.058476 -1.247309 13 6 0 0.530450 -2.039977 0.724279 14 1 0 1.785784 -0.601240 -0.174558 15 1 0 1.309841 -2.448203 1.340412 16 1 0 -0.329472 -2.669060 0.600581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377051 0.000000 3 H 1.074159 2.130039 0.000000 4 H 1.072637 2.126985 1.811955 0.000000 5 C 2.416965 1.385214 3.384626 2.705505 0.000000 6 H 2.110012 1.076039 2.434947 3.057808 2.115680 7 H 3.381259 2.133964 4.257569 3.760944 1.074315 8 H 2.707397 2.131253 3.764087 2.554497 1.073020 9 C 3.272355 2.788118 4.129544 3.528562 2.195260 10 C 2.794471 2.947788 3.557167 2.842382 2.789031 11 H 4.132175 3.559799 5.072234 4.222556 2.597012 12 H 3.543168 2.853516 4.234940 4.074071 2.513580 13 C 2.216145 2.792720 2.607540 2.517434 3.271630 14 H 3.305316 3.634280 4.114855 2.987755 3.301429 15 H 2.607666 3.555877 2.755093 2.646484 4.129364 16 H 2.514154 2.837035 2.642787 3.167121 3.525059 6 7 8 9 10 6 H 0.000000 7 H 2.436548 0.000000 8 H 3.059772 1.810580 0.000000 9 C 3.297249 2.595834 2.514991 0.000000 10 C 3.630993 3.559654 2.856079 1.385294 0.000000 11 H 4.116521 2.756557 2.649351 1.074324 2.134107 12 H 2.996256 2.646524 3.179129 1.073034 2.131189 13 C 3.300395 4.130639 3.543792 2.416637 1.377090 14 H 4.474171 4.119414 3.002922 2.116077 1.075979 15 H 4.110603 5.071295 4.236313 3.384590 2.130344 16 H 2.978301 4.218129 4.072126 2.704523 2.126947 11 12 13 14 15 11 H 0.000000 12 H 1.810500 0.000000 13 C 3.381112 2.706722 0.000000 14 H 2.437040 3.059747 2.110387 0.000000 15 H 4.257908 3.763462 1.074113 2.435760 0.000000 16 H 3.760104 2.553007 1.072620 3.057945 1.812036 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.080412 1.205601 0.255886 2 6 0 1.441652 0.000694 -0.304448 3 1 0 1.364067 2.127514 -0.216804 4 1 0 0.894292 1.272545 1.310129 5 6 0 1.066625 -1.211320 0.251605 6 1 0 1.806451 0.000696 -1.316762 7 1 0 1.356165 -2.130042 -0.224075 8 1 0 0.900585 -1.281944 1.309346 9 6 0 -1.070262 -1.208050 -0.251257 10 6 0 -1.442596 0.005121 0.304282 11 1 0 -1.363815 -2.126000 0.223471 12 1 0 -0.902824 -1.278879 -1.308777 13 6 0 -1.075873 1.208577 -0.255704 14 1 0 -1.811915 0.006410 1.314892 15 1 0 -1.356859 2.131896 0.215728 16 1 0 -0.885897 1.274072 -1.309333 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5601241 3.6513565 2.3241327 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 227.5680026809 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) = -231.614992980 A.U. after 9 cycles Convg = 0.7191D-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 0.003891796 -0.004921540 -0.005905776 2 6 -0.000094996 0.000087477 0.000051075 3 1 0.000045821 0.000017391 0.000016554 4 1 0.000027751 0.000003868 -0.000037976 5 6 0.006651684 -0.008390394 -0.009988778 6 1 0.000059040 -0.000070074 -0.000093298 7 1 0.000032084 0.000140574 0.000069569 8 1 0.000011864 -0.000007707 0.000087990 9 6 -0.006621363 0.008362257 0.009972680 10 6 -0.000002535 -0.000144145 -0.000146289 11 1 -0.000049261 -0.000083748 -0.000091129 12 1 0.000044975 -0.000069963 0.000005919 13 6 -0.003959519 0.005043960 0.005972942 14 1 -0.000098372 0.000172669 0.000189764 15 1 0.000005232 -0.000071517 -0.000033350 16 1 0.000055799 -0.000069109 -0.000069897 ------------------------------------------------------------------- Cartesian Forces: Max 0.009988778 RMS 0.003472874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003013242 RMS 0.000500846 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 7 8 9 10 11 12 13 DE= -4.78D-06 DEPred=-1.63D-06 R= 2.93D+00 SS= 1.41D+00 RLast= 3.07D-02 DXNew= 2.4000D+00 9.2086D-02 Trust test= 2.93D+00 RLast= 3.07D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00232 0.00874 0.01337 0.01888 0.02259 Eigenvalues --- 0.02610 0.02705 0.03248 0.03563 0.03998 Eigenvalues --- 0.04104 0.04312 0.04759 0.04916 0.05251 Eigenvalues --- 0.05712 0.05794 0.06050 0.06397 0.06649 Eigenvalues --- 0.07008 0.07364 0.09293 0.09352 0.09955 Eigenvalues --- 0.10472 0.24722 0.25501 0.26121 0.26190 Eigenvalues --- 0.26951 0.27649 0.28455 0.29170 0.30341 Eigenvalues --- 0.32042 0.32163 0.33647 0.36490 0.37621 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-2.24904867D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.94530 -3.04314 1.99955 -1.10745 0.20575 Iteration 1 RMS(Cart)= 0.00129859 RMS(Int)= 0.00000371 Iteration 2 RMS(Cart)= 0.00000146 RMS(Int)= 0.00000308 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000308 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.60225 0.00051 0.00009 -0.00002 0.00007 2.60232 R2 2.02987 0.00039 0.00006 -0.00004 0.00002 2.02988 R3 2.02699 0.00032 -0.00005 0.00014 0.00009 2.02708 R4 5.28078 -0.00103 -0.00069 -0.00039 -0.00108 5.27970 R5 4.18791 -0.00169 -0.00001 0.00000 -0.00002 4.18789 R6 4.92778 -0.00097 -0.00116 -0.00022 -0.00138 4.92639 R7 4.75106 -0.00084 0.00294 0.00056 0.00350 4.75457 R8 2.61767 0.00079 -0.00008 0.00004 -0.00004 2.61764 R9 2.03342 0.00013 0.00016 -0.00025 -0.00009 2.03333 R10 5.26878 -0.00144 -0.00077 -0.00048 -0.00125 5.26753 R11 5.57051 -0.00061 -0.00022 -0.00073 -0.00095 5.56957 R12 5.39236 -0.00053 0.00098 -0.00107 -0.00009 5.39227 R13 5.27748 -0.00082 0.00203 -0.00015 0.00187 5.27935 R14 5.36122 -0.00035 0.00725 0.00036 0.00761 5.36883 R15 4.92754 -0.00097 -0.00010 -0.00015 -0.00025 4.92729 R16 5.37132 -0.00056 0.00081 -0.00091 -0.00011 5.37122 R17 4.75726 -0.00087 -0.00049 -0.00028 -0.00077 4.75649 R18 2.03016 0.00074 0.00010 -0.00010 0.00000 2.03017 R19 2.02771 0.00049 0.00006 0.00008 0.00013 2.02784 R20 4.14844 -0.00301 -0.00003 0.00000 -0.00003 4.14841 R21 5.27050 -0.00148 -0.00166 -0.00081 -0.00248 5.26803 R22 4.90764 -0.00181 -0.00116 -0.00005 -0.00121 4.90643 R23 4.74998 -0.00152 0.00371 0.00038 0.00409 4.75407 R24 6.23684 -0.00043 0.00196 0.00013 0.00209 6.23894 R25 4.90542 -0.00178 0.00061 0.00011 0.00073 4.90615 R26 4.75264 -0.00155 0.00216 0.00005 0.00222 4.75486 R27 5.39721 -0.00063 -0.00197 -0.00170 -0.00367 5.39354 R28 2.61783 0.00083 -0.00018 0.00002 -0.00015 2.61767 R29 2.03018 0.00075 0.00006 -0.00007 -0.00002 2.03016 R30 2.02774 0.00049 0.00006 0.00007 0.00012 2.02786 R31 2.60232 0.00052 -0.00008 0.00000 -0.00007 2.60225 R32 2.03330 0.00000 0.00010 -0.00007 0.00002 2.03333 R33 2.02978 0.00041 0.00014 -0.00008 0.00006 2.02984 R34 2.02696 0.00033 0.00012 0.00004 0.00016 2.02711 A1 2.09744 -0.00017 0.00011 0.00011 0.00022 2.09766 A2 2.09446 -0.00003 0.00036 -0.00029 0.00007 2.09453 A3 2.15284 0.00033 0.00114 -0.00007 0.00106 2.15391 A4 2.00950 -0.00007 -0.00077 0.00032 -0.00045 2.00904 A5 2.23286 0.00043 -0.00001 -0.00001 -0.00003 2.23283 A6 1.50592 0.00012 0.00021 0.00007 0.00029 1.50620 A7 1.47986 0.00010 -0.00067 0.00000 -0.00067 1.47920 A8 1.40077 0.00017 -0.00100 -0.00023 -0.00124 1.39953 A9 2.06517 0.00043 -0.00074 -0.00023 -0.00096 2.06421 A10 0.80793 0.00032 0.00029 -0.00002 0.00027 0.80820 A11 0.81806 0.00032 0.00002 -0.00003 -0.00001 0.81804 A12 0.72235 0.00026 -0.00036 0.00008 -0.00028 0.72208 A13 2.13084 -0.00024 -0.00045 -0.00015 -0.00061 2.13023 A14 2.06206 0.00005 -0.00051 0.00039 -0.00012 2.06195 A15 1.70645 0.00002 -0.00019 0.00017 -0.00003 1.70642 A16 1.89658 0.00002 -0.00097 0.00000 -0.00097 1.89560 A17 2.05945 0.00008 0.00068 -0.00016 0.00051 2.05996 A18 1.69851 -0.00025 -0.00061 -0.00001 -0.00062 1.69789 A19 1.88892 -0.00025 -0.00030 0.00001 -0.00030 1.88863 A20 1.90010 0.00017 -0.00093 -0.00031 -0.00124 1.89886 A21 2.12467 0.00027 -0.00041 0.00010 -0.00032 2.12436 A22 1.51820 0.00002 -0.00089 -0.00038 -0.00128 1.51692 A23 1.51568 0.00007 0.00031 0.00026 0.00058 1.51626 A24 0.89569 0.00040 -0.00017 0.00003 -0.00014 0.89555 A25 1.00298 0.00039 -0.00041 -0.00013 -0.00054 1.00244 A26 0.75168 0.00028 -0.00010 0.00008 -0.00002 0.75166 A27 0.75209 0.00021 -0.00033 0.00000 -0.00033 0.75176 A28 0.99970 0.00037 -0.00040 -0.00008 -0.00048 0.99921 A29 0.93047 0.00028 -0.00053 -0.00029 -0.00082 0.92965 A30 2.09155 -0.00029 0.00070 0.00009 0.00079 2.09234 A31 2.08885 -0.00016 -0.00054 -0.00021 -0.00075 2.08810 A32 2.16179 0.00065 -0.00011 -0.00025 -0.00036 2.16143 A33 2.00632 -0.00011 -0.00073 0.00019 -0.00054 2.00578 A34 2.24442 0.00064 0.00065 0.00025 0.00090 2.24531 A35 1.51700 0.00019 -0.00100 -0.00013 -0.00112 1.51589 A36 1.48400 0.00016 0.00159 0.00049 0.00208 1.48609 A37 1.41282 0.00032 0.00212 0.00031 0.00243 1.41525 A38 2.08166 0.00078 0.00096 0.00006 0.00102 2.08268 A39 0.81186 0.00050 0.00041 0.00007 0.00048 0.81234 A40 0.82103 0.00048 -0.00011 0.00001 -0.00009 0.82094 A41 0.72355 0.00047 -0.00036 0.00007 -0.00029 0.72326 A42 0.81213 0.00048 0.00021 0.00005 0.00026 0.81239 A43 0.82108 0.00046 -0.00020 0.00002 -0.00017 0.82090 A44 2.24597 0.00060 -0.00052 0.00010 -0.00042 2.24556 A45 0.72359 0.00047 -0.00036 0.00003 -0.00032 0.72327 A46 2.16287 0.00061 -0.00074 -0.00043 -0.00117 2.16170 A47 1.51807 0.00017 -0.00185 -0.00021 -0.00205 1.51602 A48 1.41114 0.00034 0.00301 0.00058 0.00359 1.41472 A49 1.48551 0.00014 0.00058 0.00029 0.00087 1.48639 A50 2.07982 0.00079 0.00201 0.00029 0.00230 2.08213 A51 2.09166 -0.00028 0.00076 -0.00001 0.00075 2.09241 A52 2.08860 -0.00014 -0.00013 -0.00027 -0.00039 2.08821 A53 2.00615 -0.00011 -0.00093 0.00039 -0.00054 2.00561 A54 0.89536 0.00040 0.00009 0.00007 0.00017 0.89553 A55 0.99913 0.00037 -0.00007 0.00003 -0.00004 0.99909 A56 1.69774 -0.00023 -0.00016 0.00012 -0.00004 1.69770 A57 1.90249 0.00005 -0.00194 -0.00040 -0.00234 1.90015 A58 0.75146 0.00022 0.00005 0.00007 0.00013 0.75159 A59 0.75139 0.00027 0.00001 0.00014 0.00016 0.75155 A60 2.12916 0.00012 -0.00296 -0.00057 -0.00353 2.12563 A61 1.00213 0.00040 0.00013 -0.00002 0.00011 1.00224 A62 0.92967 0.00029 -0.00008 -0.00016 -0.00024 0.92942 A63 1.88750 -0.00021 0.00054 0.00022 0.00076 1.88826 A64 1.52006 -0.00007 -0.00194 -0.00048 -0.00242 1.51764 A65 1.70509 0.00009 0.00091 0.00027 0.00118 1.70627 A66 1.90399 0.00004 -0.00335 -0.00079 -0.00414 1.89986 A67 1.89488 0.00010 0.00029 0.00018 0.00047 1.89535 A68 1.52239 -0.00011 -0.00348 -0.00090 -0.00439 1.51801 A69 2.13020 -0.00020 -0.00003 -0.00012 -0.00015 2.13005 A70 2.06005 0.00005 -0.00011 -0.00004 -0.00015 2.05990 A71 2.06269 0.00003 -0.00038 0.00012 -0.00026 2.06243 A72 0.68248 0.00016 -0.00045 0.00003 -0.00041 0.68206 A73 0.80815 0.00027 -0.00014 0.00004 -0.00010 0.80806 A74 0.81805 0.00030 -0.00010 -0.00002 -0.00011 0.81794 A75 2.23353 0.00038 -0.00103 -0.00009 -0.00113 2.23240 A76 0.72192 0.00026 -0.00014 0.00013 -0.00002 0.72190 A77 0.81836 0.00021 -0.00033 0.00013 -0.00020 0.81816 A78 2.15448 0.00022 -0.00030 -0.00018 -0.00049 2.15399 A79 1.50605 0.00012 -0.00032 0.00004 -0.00027 1.50578 A80 1.39733 0.00019 0.00076 0.00032 0.00108 1.39841 A81 1.07674 0.00030 -0.00027 0.00000 -0.00027 1.07647 A82 1.48056 0.00010 -0.00138 -0.00018 -0.00156 1.47900 A83 2.06102 0.00045 0.00148 0.00039 0.00188 2.06289 A84 1.61428 0.00003 -0.00104 -0.00037 -0.00141 1.61287 A85 2.32426 0.00032 -0.00060 0.00018 -0.00043 2.32383 A86 1.10612 0.00015 0.00278 0.00033 0.00310 1.10922 A87 2.09796 -0.00010 0.00055 -0.00025 0.00030 2.09826 A88 2.09436 -0.00005 0.00048 -0.00020 0.00028 2.09464 A89 2.00973 -0.00008 -0.00129 0.00046 -0.00083 2.00890 D1 -3.11066 0.00015 0.00052 -0.00009 0.00043 -3.11023 D2 -0.23874 -0.00028 -0.00059 0.00018 -0.00042 -0.23915 D3 -2.26868 -0.00053 0.00086 0.00029 0.00115 -2.26753 D4 -1.92761 -0.00034 0.00125 0.00048 0.00173 -1.92588 D5 0.47477 0.00088 0.00151 -0.00054 0.00097 0.47574 D6 -2.93650 0.00044 0.00039 -0.00027 0.00012 -2.93637 D7 1.31675 0.00020 0.00185 -0.00016 0.00169 1.31844 D8 1.65782 0.00038 0.00223 0.00004 0.00227 1.66009 D9 -1.24265 0.00044 0.00184 0.00005 0.00190 -1.24075 D10 1.62927 0.00001 0.00072 0.00032 0.00105 1.63032 D11 -0.40067 -0.00024 0.00218 0.00043 0.00262 -0.39805 D12 -0.05960 -0.00005 0.00257 0.00063 0.00320 -0.05640 D13 2.55545 -0.00011 0.00023 0.00017 0.00040 2.55586 D14 3.00988 -0.00002 0.00046 0.00032 0.00079 3.01067 D15 2.14711 0.00003 -0.00170 -0.00040 -0.00210 2.14501 D16 -1.98883 0.00000 -0.00263 -0.00053 -0.00316 -1.99200 D17 3.09339 -0.00005 0.00192 0.00040 0.00232 3.09571 D18 -2.73537 0.00004 0.00216 0.00055 0.00271 -2.73267 D19 2.68504 0.00009 -0.00001 -0.00018 -0.00019 2.68486 D20 -1.45090 0.00006 -0.00094 -0.00031 -0.00125 -1.45214 D21 2.07730 -0.00010 0.00261 0.00024 0.00286 2.08016 D22 2.53172 -0.00001 0.00285 0.00039 0.00324 2.53497 D23 1.66895 0.00004 0.00068 -0.00033 0.00035 1.66931 D24 -2.46699 0.00000 -0.00025 -0.00046 -0.00071 -2.46770 D25 3.12561 0.00022 0.00085 0.00057 0.00141 3.12702 D26 -0.49655 -0.00109 -0.00069 0.00078 0.00009 -0.49646 D27 1.23939 -0.00032 0.00177 0.00087 0.00263 1.24202 D28 0.25330 0.00066 0.00214 0.00021 0.00235 0.25566 D29 2.91433 -0.00066 0.00060 0.00043 0.00103 2.91536 D30 -1.63292 0.00012 0.00306 0.00052 0.00358 -1.62935 D31 2.27523 0.00073 0.00197 0.00045 0.00242 2.27765 D32 -1.34693 -0.00058 0.00043 0.00066 0.00110 -1.34583 D33 0.38900 0.00019 0.00289 0.00076 0.00364 0.39265 D34 1.93371 0.00063 0.00261 0.00047 0.00308 1.93679 D35 -1.68845 -0.00068 0.00107 0.00068 0.00175 -1.68669 D36 0.04749 0.00009 0.00353 0.00077 0.00430 0.05179 D37 -2.68293 -0.00007 0.00098 0.00052 0.00150 -2.68143 D38 -1.66878 0.00012 0.00046 0.00052 0.00098 -1.66779 D39 -2.13200 0.00010 -0.00299 -0.00032 -0.00331 -2.13530 D40 1.44734 -0.00021 0.00201 0.00012 0.00213 1.44947 D41 2.46149 -0.00001 0.00148 0.00013 0.00161 2.46310 D42 1.99827 -0.00004 -0.00196 -0.00072 -0.00268 1.99559 D43 -3.10198 -0.00003 0.00263 0.00070 0.00333 -3.09865 D44 -2.08783 0.00016 0.00210 0.00071 0.00281 -2.08502 D45 -2.55105 0.00013 -0.00134 -0.00013 -0.00148 -2.55253 D46 2.72699 -0.00004 0.00291 0.00064 0.00354 2.73053 D47 -2.54205 0.00015 0.00238 0.00064 0.00303 -2.53902 D48 -3.00527 0.00013 -0.00106 -0.00020 -0.00127 -3.00653 D49 -2.42682 0.00004 0.00076 -0.00062 0.00013 -2.42668 D50 2.42367 -0.00001 0.00095 -0.00014 0.00082 2.42449 D51 -3.14019 0.00000 -0.00122 -0.00085 -0.00207 3.14093 D52 3.13690 0.00001 0.00234 0.00042 0.00277 3.13967 D53 1.70420 -0.00004 0.00254 0.00091 0.00345 1.70766 D54 2.42353 -0.00003 0.00037 0.00019 0.00056 2.42410 D55 -1.71304 0.00004 0.00183 -0.00016 0.00167 -1.71138 D56 3.13744 -0.00001 0.00202 0.00032 0.00235 3.13980 D57 -2.42641 0.00001 -0.00015 -0.00039 -0.00054 -2.42695 D58 2.68508 0.00011 0.00018 -0.00025 -0.00007 2.68501 D59 1.66974 0.00003 0.00027 -0.00043 -0.00016 1.66958 D60 2.14813 0.00008 -0.00161 -0.00083 -0.00243 2.14570 D61 3.09380 -0.00003 0.00184 0.00025 0.00209 3.09589 D62 2.07846 -0.00012 0.00193 0.00008 0.00201 2.08047 D63 2.55686 -0.00007 0.00005 -0.00032 -0.00027 2.55659 D64 -2.73483 0.00005 0.00199 0.00040 0.00239 -2.73244 D65 2.53301 -0.00003 0.00208 0.00022 0.00230 2.53532 D66 3.01141 0.00001 0.00020 -0.00018 0.00003 3.01144 D67 0.95296 -0.00032 0.00110 -0.00011 0.00099 0.95395 D68 -0.95182 0.00026 -0.00184 0.00005 -0.00179 -0.95361 D69 -2.55032 0.00013 -0.00159 -0.00034 -0.00192 -2.55224 D70 -3.00422 0.00011 -0.00150 -0.00046 -0.00196 -3.00618 D71 -2.13167 0.00011 -0.00290 -0.00046 -0.00336 -2.13503 D72 1.99705 0.00001 -0.00161 -0.00042 -0.00204 1.99501 D73 -3.10168 -0.00003 0.00252 0.00064 0.00316 -3.09852 D74 2.72761 -0.00005 0.00261 0.00052 0.00312 2.73073 D75 -2.68303 -0.00005 0.00121 0.00052 0.00173 -2.68130 D76 1.44569 -0.00015 0.00249 0.00056 0.00305 1.44874 D77 -2.08743 0.00015 0.00183 0.00070 0.00254 -2.08489 D78 -2.54133 0.00013 0.00192 0.00058 0.00250 -2.53883 D79 -1.66878 0.00013 0.00052 0.00058 0.00110 -1.66767 D80 2.45994 0.00003 0.00181 0.00062 0.00242 2.46237 D81 2.01397 0.00019 0.00184 0.00085 0.00269 2.01666 D82 -2.01386 -0.00019 -0.00219 -0.00075 -0.00294 -2.01680 D83 0.38831 0.00020 0.00336 0.00090 0.00425 0.39256 D84 0.04713 0.00009 0.00379 0.00085 0.00463 0.05176 D85 1.23699 -0.00022 0.00353 0.00119 0.00472 1.24171 D86 -1.63795 0.00027 0.00584 0.00132 0.00716 -1.63079 D87 2.27708 0.00070 0.00074 0.00023 0.00097 2.27805 D88 1.93590 0.00058 0.00116 0.00019 0.00134 1.93725 D89 3.12576 0.00027 0.00091 0.00053 0.00144 3.12719 D90 0.25082 0.00076 0.00322 0.00065 0.00387 0.25469 D91 -1.34584 -0.00058 -0.00021 0.00060 0.00039 -1.34545 D92 -1.68702 -0.00069 0.00022 0.00055 0.00077 -1.68625 D93 -0.49716 -0.00100 -0.00004 0.00089 0.00086 -0.49631 D94 2.91109 -0.00051 0.00227 0.00102 0.00329 2.91438 D95 -0.40001 -0.00021 0.00201 0.00018 0.00219 -0.39782 D96 0.25826 -0.00006 0.00071 0.00013 0.00084 0.25910 D97 -2.26997 -0.00047 0.00223 0.00048 0.00271 -2.26726 D98 1.31372 0.00015 0.00321 0.00034 0.00355 1.31727 D99 -0.05919 -0.00002 0.00259 0.00038 0.00298 -0.05621 D100 0.59907 0.00014 0.00129 0.00034 0.00163 0.60070 D101 -1.92916 -0.00027 0.00281 0.00069 0.00350 -1.92566 D102 1.65454 0.00034 0.00379 0.00054 0.00434 1.65888 D103 -1.24055 0.00040 0.00068 -0.00040 0.00028 -1.24026 D104 -0.58228 0.00056 -0.00062 -0.00045 -0.00107 -0.58335 D105 -3.11051 0.00015 0.00090 -0.00010 0.00080 -3.10971 D106 0.47318 0.00077 0.00188 -0.00024 0.00164 0.47483 D107 1.63401 -0.00009 -0.00160 -0.00055 -0.00214 1.63187 D108 2.29227 0.00007 -0.00289 -0.00060 -0.00349 2.28878 D109 -0.23596 -0.00034 -0.00137 -0.00024 -0.00162 -0.23758 D110 -2.93545 0.00028 -0.00039 -0.00039 -0.00078 -2.93623 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.006637 0.001800 NO RMS Displacement 0.001299 0.001200 NO Predicted change in Energy=-1.419952D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.469679 -0.765718 2.236124 2 6 0 -1.443321 -0.199257 1.443962 3 1 0 -0.728300 -1.526675 2.948793 4 1 0 0.425987 -0.219040 2.458778 5 6 0 -1.147861 0.758175 0.487516 6 1 0 -2.403009 -0.683377 1.395122 7 1 0 -1.933228 1.167286 -0.120748 8 1 0 -0.300559 1.402087 0.625266 9 6 0 -0.157358 -0.504695 -1.010201 10 6 0 0.823575 -1.081366 -0.220241 11 1 0 0.107895 0.249899 -1.727403 12 1 0 -1.043765 -1.061393 -1.246642 13 6 0 0.531199 -2.039917 0.724198 14 1 0 1.783575 -0.597728 -0.172788 15 1 0 1.310804 -2.446517 1.341189 16 1 0 -0.326818 -2.671604 0.599821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377090 0.000000 3 H 1.074168 2.130213 0.000000 4 H 1.072683 2.127100 1.811740 0.000000 5 C 2.416570 1.385194 3.384443 2.705147 0.000000 6 H 2.109936 1.075993 2.435096 3.057808 2.115944 7 H 3.381319 2.134424 4.258093 3.760551 1.074318 8 H 2.706075 2.130838 3.762896 2.552976 1.073088 9 C 3.271743 2.787456 4.128444 3.529263 2.195243 10 C 2.793898 2.947287 3.556598 2.842327 2.787721 11 H 4.132144 3.558872 5.071711 4.224358 2.596369 12 H 3.542126 2.853467 4.232928 4.074293 2.515744 13 C 2.216136 2.793710 2.607408 2.517028 3.271785 14 H 3.302761 3.631187 4.112994 2.985228 3.296633 15 H 2.606935 3.556114 2.754713 2.644533 4.128419 16 H 2.516008 2.841065 2.643807 3.168202 3.528470 6 7 8 9 10 6 H 0.000000 7 H 2.437931 0.000000 8 H 3.059761 1.810325 0.000000 9 C 3.295521 2.596221 2.516163 0.000000 10 C 3.630240 3.558974 2.854137 1.385213 0.000000 11 H 4.114099 2.754837 2.651306 1.074314 2.134479 12 H 2.994889 2.650621 3.182001 1.073096 2.130929 13 C 3.301502 4.132007 3.542457 2.416434 1.377050 14 H 4.471372 4.114925 2.996626 2.115924 1.075991 15 H 4.111445 5.071546 4.233295 3.384554 2.130515 16 H 2.982636 4.223369 4.073855 2.704881 2.127149 11 12 13 14 15 11 H 0.000000 12 H 1.810232 0.000000 13 C 3.381241 2.705962 0.000000 14 H 2.437869 3.059739 2.110198 0.000000 15 H 4.258393 3.762903 1.074145 2.435910 0.000000 16 H 3.760336 2.552689 1.072702 3.058046 1.811656 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.078691 1.206939 0.254447 2 6 0 1.441640 0.002091 -0.305003 3 1 0 1.360556 2.129022 -0.219002 4 1 0 0.893368 1.274691 1.308825 5 6 0 1.067970 -1.209606 0.252603 6 1 0 1.805610 0.001870 -1.317567 7 1 0 1.359205 -2.129070 -0.220604 8 1 0 0.902147 -1.278270 1.310576 9 6 0 -1.068358 -1.209136 -0.252564 10 6 0 -1.441825 0.002653 0.305025 11 1 0 -1.360111 -2.128581 0.220354 12 1 0 -0.902083 -1.277860 -1.310470 13 6 0 -1.078237 1.207277 -0.254395 14 1 0 -1.807087 0.002268 1.317123 15 1 0 -1.359164 2.129811 0.218678 16 1 0 -0.891734 1.274807 -1.308599 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5601707 3.6519965 2.3247592 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 227.5775198657 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) = -231.614997023 A.U. after 9 cycles Convg = 0.3908D-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 0.003897464 -0.004949544 -0.005825306 2 6 -0.000017146 -0.000038567 0.000069129 3 1 0.000009219 0.000019111 0.000003597 4 1 0.000001387 0.000010693 -0.000071110 5 6 0.006586908 -0.008324324 -0.009987639 6 1 0.000010224 -0.000028109 -0.000097799 7 1 -0.000006627 0.000051411 0.000062133 8 1 0.000025069 -0.000053968 0.000017191 9 6 -0.006645599 0.008418970 0.009883381 10 6 0.000064074 -0.000080146 -0.000061321 11 1 0.000026503 -0.000060526 -0.000044583 12 1 0.000019526 -0.000024197 0.000067529 13 6 -0.003963687 0.004926980 0.006020082 14 1 -0.000054914 0.000095963 0.000091160 15 1 0.000039478 -0.000015322 -0.000066704 16 1 0.000008121 0.000051573 -0.000059738 ------------------------------------------------------------------- Cartesian Forces: Max 0.009987639 RMS 0.003461397 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003015759 RMS 0.000500703 Search for a local minimum. Step number 14 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 DE= -4.04D-06 DEPred=-1.42D-06 R= 2.85D+00 SS= 1.41D+00 RLast= 2.99D-02 DXNew= 2.4000D+00 8.9651D-02 Trust test= 2.85D+00 RLast= 2.99D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00210 0.00811 0.01255 0.01405 0.01888 Eigenvalues --- 0.02431 0.02699 0.03128 0.03584 0.03996 Eigenvalues --- 0.04104 0.04298 0.04746 0.04890 0.05250 Eigenvalues --- 0.05667 0.05782 0.06037 0.06257 0.06663 Eigenvalues --- 0.07217 0.07505 0.09287 0.09345 0.09918 Eigenvalues --- 0.10415 0.24714 0.25486 0.26069 0.26132 Eigenvalues --- 0.27045 0.27644 0.28463 0.29157 0.30331 Eigenvalues --- 0.32038 0.32160 0.33659 0.36473 0.37175 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-2.01113865D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.61450 -3.42555 2.32090 -0.73959 0.22973 Iteration 1 RMS(Cart)= 0.00083465 RMS(Int)= 0.00000173 Iteration 2 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000147 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000187 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.60232 0.00051 0.00003 -0.00004 -0.00001 2.60232 R2 2.02988 0.00039 -0.00005 -0.00003 -0.00007 2.02981 R3 2.02708 0.00030 0.00003 -0.00005 -0.00002 2.02706 R4 5.27970 -0.00100 -0.00078 0.00011 -0.00067 5.27904 R5 4.18789 -0.00168 -0.00002 0.00000 -0.00002 4.18787 R6 4.92639 -0.00097 0.00015 0.00025 0.00040 4.92679 R7 4.75457 -0.00087 0.00171 -0.00007 0.00164 4.75621 R8 2.61764 0.00080 0.00019 -0.00005 0.00014 2.61777 R9 2.03333 0.00014 -0.00012 0.00011 -0.00002 2.03332 R10 5.26753 -0.00142 -0.00077 -0.00008 -0.00085 5.26668 R11 5.56957 -0.00058 -0.00035 -0.00011 -0.00047 5.56910 R12 5.39227 -0.00055 -0.00217 -0.00014 -0.00231 5.38996 R13 5.27935 -0.00083 0.00050 -0.00001 0.00050 5.27985 R14 5.36883 -0.00039 0.00202 0.00003 0.00206 5.37089 R15 4.92729 -0.00096 -0.00054 0.00033 -0.00021 4.92708 R16 5.37122 -0.00056 -0.00220 0.00006 -0.00214 5.36908 R17 4.75649 -0.00088 -0.00088 -0.00023 -0.00111 4.75538 R18 2.03017 0.00074 -0.00007 0.00003 -0.00004 2.03013 R19 2.02784 0.00050 0.00001 -0.00002 -0.00001 2.02783 R20 4.14841 -0.00302 -0.00002 0.00000 -0.00002 4.14839 R21 5.26803 -0.00147 -0.00109 -0.00029 -0.00138 5.26665 R22 4.90643 -0.00180 0.00045 0.00019 0.00064 4.90707 R23 4.75407 -0.00154 0.00088 0.00021 0.00110 4.75516 R24 6.23894 -0.00042 -0.00059 0.00069 0.00010 6.23904 R25 4.90615 -0.00179 0.00092 0.00031 0.00123 4.90737 R26 4.75486 -0.00157 0.00045 -0.00008 0.00037 4.75523 R27 5.39354 -0.00063 -0.00316 -0.00049 -0.00365 5.38989 R28 2.61767 0.00085 0.00013 -0.00006 0.00007 2.61774 R29 2.03016 0.00075 -0.00003 -0.00001 -0.00003 2.03013 R30 2.02786 0.00050 0.00002 -0.00005 -0.00003 2.02782 R31 2.60225 0.00054 0.00010 -0.00006 0.00003 2.60228 R32 2.03333 0.00000 -0.00006 0.00006 0.00000 2.03333 R33 2.02984 0.00039 0.00000 0.00000 0.00000 2.02984 R34 2.02711 0.00031 0.00007 -0.00010 -0.00003 2.02708 A1 2.09766 -0.00018 0.00037 0.00009 0.00047 2.09813 A2 2.09453 -0.00005 -0.00052 -0.00007 -0.00060 2.09393 A3 2.15391 0.00032 0.00022 -0.00003 0.00019 2.15410 A4 2.00904 -0.00005 0.00036 -0.00007 0.00030 2.00934 A5 2.23283 0.00043 -0.00014 0.00017 0.00002 2.23285 A6 1.50620 0.00013 -0.00031 0.00021 -0.00010 1.50610 A7 1.47920 0.00011 0.00004 0.00023 0.00026 1.47946 A8 1.39953 0.00017 -0.00032 -0.00012 -0.00044 1.39909 A9 2.06421 0.00043 -0.00062 -0.00013 -0.00075 2.06346 A10 0.80820 0.00031 0.00006 -0.00003 0.00003 0.80823 A11 0.81804 0.00031 -0.00008 -0.00008 -0.00017 0.81787 A12 0.72208 0.00027 -0.00006 -0.00002 -0.00008 0.72200 A13 2.13023 -0.00023 -0.00085 0.00002 -0.00083 2.12940 A14 2.06195 0.00006 0.00042 0.00013 0.00055 2.06249 A15 1.70642 0.00002 -0.00012 0.00008 -0.00003 1.70639 A16 1.89560 0.00003 -0.00049 -0.00002 -0.00050 1.89510 A17 2.05996 0.00007 0.00019 -0.00007 0.00012 2.06008 A18 1.69789 -0.00025 -0.00028 -0.00007 -0.00035 1.69753 A19 1.88863 -0.00026 -0.00025 -0.00008 -0.00033 1.88830 A20 1.89886 0.00018 -0.00135 0.00009 -0.00127 1.89759 A21 2.12436 0.00027 -0.00089 0.00027 -0.00062 2.12374 A22 1.51692 0.00002 -0.00147 0.00010 -0.00137 1.51555 A23 1.51626 0.00008 -0.00052 0.00041 -0.00011 1.51614 A24 0.89555 0.00041 -0.00006 -0.00001 -0.00008 0.89547 A25 1.00244 0.00038 -0.00043 -0.00009 -0.00052 1.00191 A26 0.75166 0.00028 0.00004 -0.00002 0.00003 0.75169 A27 0.75176 0.00020 -0.00016 -0.00006 -0.00022 0.75154 A28 0.99921 0.00037 -0.00035 -0.00004 -0.00039 0.99883 A29 0.92965 0.00028 -0.00079 -0.00012 -0.00091 0.92874 A30 2.09234 -0.00030 0.00071 -0.00023 0.00048 2.09282 A31 2.08810 -0.00015 -0.00090 0.00014 -0.00077 2.08733 A32 2.16143 0.00065 -0.00046 -0.00005 -0.00050 2.16093 A33 2.00578 -0.00010 -0.00001 0.00005 0.00005 2.00583 A34 2.24531 0.00064 0.00084 0.00021 0.00105 2.24636 A35 1.51589 0.00019 -0.00045 0.00017 -0.00028 1.51561 A36 1.48609 0.00015 0.00176 0.00023 0.00199 1.48807 A37 1.41525 0.00030 0.00134 0.00002 0.00136 1.41661 A38 2.08268 0.00076 0.00038 -0.00006 0.00031 2.08299 A39 0.81234 0.00050 0.00019 0.00000 0.00018 0.81253 A40 0.82094 0.00048 -0.00007 -0.00002 -0.00009 0.82084 A41 0.72326 0.00048 -0.00005 -0.00003 -0.00008 0.72318 A42 0.81239 0.00048 0.00021 -0.00007 0.00014 0.81253 A43 0.82090 0.00047 -0.00013 0.00004 -0.00010 0.82081 A44 2.24556 0.00061 0.00050 0.00012 0.00062 2.24618 A45 0.72327 0.00047 -0.00012 -0.00001 -0.00013 0.72314 A46 2.16170 0.00061 -0.00066 -0.00016 -0.00081 2.16089 A47 1.51602 0.00018 -0.00068 0.00011 -0.00056 1.51546 A48 1.41472 0.00032 0.00169 0.00019 0.00188 1.41660 A49 1.48639 0.00014 0.00138 0.00014 0.00152 1.48791 A50 2.08213 0.00078 0.00067 0.00015 0.00082 2.08295 A51 2.09241 -0.00030 0.00036 -0.00003 0.00033 2.09274 A52 2.08821 -0.00014 -0.00067 -0.00006 -0.00074 2.08747 A53 2.00561 -0.00009 0.00022 0.00004 0.00026 2.00587 A54 0.89553 0.00040 -0.00001 0.00001 -0.00001 0.89552 A55 0.99909 0.00038 -0.00033 0.00007 -0.00026 0.99883 A56 1.69770 -0.00023 -0.00014 0.00001 -0.00013 1.69757 A57 1.90015 0.00007 -0.00175 0.00012 -0.00163 1.89852 A58 0.75159 0.00021 0.00006 -0.00003 0.00004 0.75163 A59 0.75155 0.00028 0.00006 0.00006 0.00012 0.75167 A60 2.12563 0.00014 -0.00212 -0.00001 -0.00213 2.12350 A61 1.00224 0.00040 -0.00025 -0.00002 -0.00026 1.00198 A62 0.92942 0.00029 -0.00076 0.00005 -0.00071 0.92871 A63 1.88826 -0.00022 0.00005 0.00006 0.00012 1.88837 A64 1.51764 -0.00004 -0.00187 0.00013 -0.00175 1.51589 A65 1.70627 0.00008 0.00040 0.00005 0.00045 1.70671 A66 1.89986 0.00007 -0.00239 -0.00013 -0.00252 1.89734 A67 1.89535 0.00010 -0.00002 0.00004 0.00003 1.89538 A68 1.51801 -0.00009 -0.00256 -0.00015 -0.00272 1.51529 A69 2.13005 -0.00021 -0.00049 0.00001 -0.00048 2.12957 A70 2.05990 0.00006 0.00011 -0.00006 0.00004 2.05994 A71 2.06243 0.00004 -0.00002 0.00007 0.00005 2.06248 A72 0.68206 0.00016 0.00021 -0.00008 0.00013 0.68219 A73 0.80806 0.00027 0.00007 -0.00001 0.00006 0.80812 A74 0.81794 0.00029 -0.00012 -0.00002 -0.00014 0.81780 A75 2.23240 0.00039 0.00002 0.00013 0.00015 2.23255 A76 0.72190 0.00026 0.00019 -0.00004 0.00015 0.72205 A77 0.81816 0.00021 0.00041 -0.00002 0.00038 0.81854 A78 2.15399 0.00022 -0.00034 0.00002 -0.00032 2.15367 A79 1.50578 0.00013 0.00001 0.00017 0.00018 1.50596 A80 1.39841 0.00018 0.00107 0.00004 0.00111 1.39952 A81 1.07647 0.00029 0.00017 -0.00008 0.00009 1.07656 A82 1.47900 0.00010 0.00016 0.00010 0.00026 1.47927 A83 2.06289 0.00043 0.00110 0.00001 0.00111 2.06400 A84 1.61287 0.00003 -0.00050 -0.00011 -0.00061 1.61226 A85 2.32383 0.00033 0.00041 0.00015 0.00056 2.32439 A86 1.10922 0.00013 0.00070 0.00009 0.00079 1.11002 A87 2.09826 -0.00012 -0.00011 0.00003 -0.00008 2.09818 A88 2.09464 -0.00007 -0.00038 -0.00019 -0.00057 2.09408 A89 2.00890 -0.00004 0.00023 0.00007 0.00031 2.00921 D1 -3.11023 0.00015 -0.00021 -0.00015 -0.00036 -3.11059 D2 -0.23915 -0.00028 -0.00119 0.00015 -0.00104 -0.24019 D3 -2.26753 -0.00053 0.00035 -0.00006 0.00029 -2.26724 D4 -1.92588 -0.00034 0.00069 0.00000 0.00069 -1.92519 D5 0.47574 0.00087 -0.00085 -0.00001 -0.00086 0.47487 D6 -2.93637 0.00044 -0.00182 0.00028 -0.00154 -2.93791 D7 1.31844 0.00019 -0.00028 0.00007 -0.00022 1.31822 D8 1.66009 0.00038 0.00005 0.00013 0.00018 1.66027 D9 -1.24075 0.00045 -0.00016 0.00022 0.00006 -1.24069 D10 1.63032 0.00002 -0.00113 0.00052 -0.00062 1.62970 D11 -0.39805 -0.00023 0.00041 0.00030 0.00070 -0.39735 D12 -0.05640 -0.00005 0.00074 0.00036 0.00110 -0.05530 D13 2.55586 -0.00012 0.00098 0.00011 0.00110 2.55696 D14 3.01067 -0.00003 0.00138 0.00011 0.00149 3.01216 D15 2.14501 0.00003 -0.00021 -0.00012 -0.00033 2.14468 D16 -1.99200 0.00000 -0.00081 -0.00014 -0.00095 -1.99295 D17 3.09571 -0.00005 0.00056 0.00019 0.00076 3.09647 D18 -2.73267 0.00004 0.00096 0.00019 0.00115 -2.73151 D19 2.68486 0.00009 -0.00063 -0.00004 -0.00067 2.68419 D20 -1.45214 0.00007 -0.00123 -0.00006 -0.00129 -1.45343 D21 2.08016 -0.00012 0.00064 0.00016 0.00079 2.08095 D22 2.53497 -0.00003 0.00103 0.00016 0.00119 2.53616 D23 1.66931 0.00003 -0.00056 -0.00007 -0.00063 1.66868 D24 -2.46770 0.00000 -0.00116 -0.00009 -0.00125 -2.46895 D25 3.12702 0.00022 0.00162 0.00025 0.00186 3.12889 D26 -0.49646 -0.00108 0.00116 0.00015 0.00131 -0.49514 D27 1.24202 -0.00033 0.00201 0.00025 0.00226 1.24428 D28 0.25566 0.00065 0.00255 -0.00008 0.00248 0.25813 D29 2.91536 -0.00065 0.00210 -0.00017 0.00193 2.91729 D30 -1.62935 0.00010 0.00294 -0.00007 0.00287 -1.62648 D31 2.27765 0.00073 0.00172 0.00031 0.00202 2.27967 D32 -1.34583 -0.00057 0.00126 0.00021 0.00147 -1.34436 D33 0.39265 0.00018 0.00211 0.00031 0.00242 0.39506 D34 1.93679 0.00062 0.00186 0.00033 0.00220 1.93898 D35 -1.68669 -0.00067 0.00141 0.00024 0.00165 -1.68505 D36 0.05179 0.00008 0.00225 0.00034 0.00259 0.05438 D37 -2.68143 -0.00008 0.00171 0.00000 0.00170 -2.67973 D38 -1.66779 0.00012 0.00149 0.00000 0.00149 -1.66630 D39 -2.13530 0.00012 -0.00151 -0.00023 -0.00175 -2.13705 D40 1.44947 -0.00022 0.00181 -0.00022 0.00159 1.45106 D41 2.46310 -0.00002 0.00159 -0.00021 0.00138 2.46448 D42 1.99559 -0.00003 -0.00140 -0.00045 -0.00186 1.99374 D43 -3.09865 -0.00004 0.00203 0.00021 0.00224 -3.09641 D44 -2.08502 0.00016 0.00181 0.00022 0.00203 -2.08299 D45 -2.55253 0.00015 -0.00119 -0.00002 -0.00121 -2.55374 D46 2.73053 -0.00005 0.00194 0.00019 0.00213 2.73266 D47 -2.53902 0.00015 0.00172 0.00020 0.00192 -2.53711 D48 -3.00653 0.00015 -0.00128 -0.00004 -0.00132 -3.00785 D49 -2.42668 0.00002 -0.00079 -0.00016 -0.00096 -2.42764 D50 2.42449 -0.00003 0.00064 -0.00021 0.00043 2.42492 D51 3.14093 0.00000 -0.00097 -0.00047 -0.00144 3.13949 D52 3.13967 0.00000 0.00086 0.00026 0.00113 3.14080 D53 1.70766 -0.00005 0.00230 0.00021 0.00251 1.71017 D54 2.42410 -0.00003 0.00068 -0.00004 0.00064 2.42474 D55 -1.71138 0.00003 -0.00041 0.00013 -0.00028 -1.71165 D56 3.13980 -0.00002 0.00103 0.00008 0.00110 3.14090 D57 -2.42695 0.00000 -0.00059 -0.00018 -0.00077 -2.42771 D58 2.68501 0.00012 -0.00091 -0.00002 -0.00094 2.68407 D59 1.66958 0.00003 -0.00122 0.00003 -0.00120 1.66838 D60 2.14570 0.00007 -0.00111 -0.00013 -0.00124 2.14446 D61 3.09589 -0.00003 0.00025 0.00019 0.00043 3.09633 D62 2.08047 -0.00012 -0.00006 0.00023 0.00017 2.08064 D63 2.55659 -0.00009 0.00005 0.00007 0.00013 2.55672 D64 -2.73244 0.00005 0.00058 0.00020 0.00078 -2.73167 D65 2.53532 -0.00004 0.00027 0.00025 0.00051 2.53583 D66 3.01144 0.00000 0.00038 0.00009 0.00047 3.01191 D67 0.95395 -0.00033 -0.00055 0.00007 -0.00048 0.95347 D68 -0.95361 0.00028 0.00016 -0.00015 0.00001 -0.95359 D69 -2.55224 0.00014 -0.00184 0.00019 -0.00165 -2.55389 D70 -3.00618 0.00013 -0.00212 0.00020 -0.00193 -3.00811 D71 -2.13503 0.00013 -0.00213 -0.00001 -0.00213 -2.13716 D72 1.99501 0.00002 -0.00138 -0.00006 -0.00144 1.99358 D73 -3.09852 -0.00004 0.00174 0.00029 0.00202 -3.09649 D74 2.73073 -0.00005 0.00145 0.00030 0.00175 2.73248 D75 -2.68130 -0.00005 0.00145 0.00009 0.00154 -2.67976 D76 1.44874 -0.00016 0.00220 0.00004 0.00224 1.45098 D77 -2.08489 0.00015 0.00161 0.00025 0.00186 -2.08303 D78 -2.53883 0.00014 0.00132 0.00026 0.00158 -2.53724 D79 -1.66767 0.00013 0.00132 0.00006 0.00138 -1.66630 D80 2.46237 0.00002 0.00207 0.00000 0.00208 2.46444 D81 2.01666 0.00019 0.00211 0.00029 0.00240 2.01906 D82 -2.01680 -0.00018 -0.00231 -0.00008 -0.00238 -2.01919 D83 0.39256 0.00020 0.00237 0.00024 0.00261 0.39517 D84 0.05176 0.00009 0.00234 0.00028 0.00262 0.05438 D85 1.24171 -0.00024 0.00279 0.00019 0.00298 1.24469 D86 -1.63079 0.00024 0.00451 0.00012 0.00463 -1.62616 D87 2.27805 0.00070 0.00116 0.00025 0.00141 2.27946 D88 1.93725 0.00059 0.00113 0.00029 0.00142 1.93867 D89 3.12719 0.00026 0.00158 0.00020 0.00178 3.12898 D90 0.25469 0.00074 0.00331 0.00013 0.00343 0.25813 D91 -1.34545 -0.00056 0.00100 0.00013 0.00114 -1.34432 D92 -1.68625 -0.00067 0.00097 0.00018 0.00115 -1.68511 D93 -0.49631 -0.00100 0.00142 0.00008 0.00151 -0.49480 D94 2.91438 -0.00051 0.00315 0.00001 0.00316 2.91754 D95 -0.39782 -0.00021 0.00021 0.00023 0.00044 -0.39737 D96 0.25910 -0.00006 0.00055 0.00007 0.00062 0.25971 D97 -2.26726 -0.00047 0.00057 -0.00005 0.00052 -2.26674 D98 1.31727 0.00014 0.00116 0.00016 0.00132 1.31860 D99 -0.05621 -0.00002 0.00068 0.00027 0.00095 -0.05527 D100 0.60070 0.00013 0.00101 0.00010 0.00112 0.60182 D101 -1.92566 -0.00028 0.00104 -0.00002 0.00102 -1.92464 D102 1.65888 0.00033 0.00163 0.00020 0.00183 1.66070 D103 -1.24026 0.00041 -0.00071 0.00008 -0.00063 -1.24089 D104 -0.58335 0.00057 -0.00038 -0.00008 -0.00046 -0.58381 D105 -3.10971 0.00016 -0.00035 -0.00020 -0.00056 -3.11027 D106 0.47483 0.00076 0.00024 0.00001 0.00025 0.47508 D107 1.63187 -0.00006 -0.00242 0.00013 -0.00229 1.62958 D108 2.28878 0.00009 -0.00209 -0.00003 -0.00211 2.28667 D109 -0.23758 -0.00032 -0.00206 -0.00015 -0.00221 -0.23979 D110 -2.93623 0.00029 -0.00147 0.00006 -0.00140 -2.93763 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.004490 0.001800 NO RMS Displacement 0.000835 0.001200 YES Predicted change in Energy=-6.262279D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.470130 -0.765794 2.235822 2 6 0 -1.443701 -0.199276 1.443619 3 1 0 -0.728334 -1.526762 2.948572 4 1 0 0.425526 -0.218852 2.457810 5 6 0 -1.147076 0.758461 0.487735 6 1 0 -2.403279 -0.683474 1.393580 7 1 0 -1.931691 1.169662 -0.120056 8 1 0 -0.298760 1.400798 0.626539 9 6 0 -0.158087 -0.505402 -1.010129 10 6 0 0.823453 -1.080941 -0.220033 11 1 0 0.106262 0.248345 -1.728529 12 1 0 -1.044152 -1.063229 -1.245107 13 6 0 0.531439 -2.039815 0.724217 14 1 0 1.782403 -0.595363 -0.171207 15 1 0 1.311239 -2.446121 1.341155 16 1 0 -0.325975 -2.672076 0.598758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377087 0.000000 3 H 1.074130 2.130458 0.000000 4 H 1.072671 2.126729 1.811869 0.000000 5 C 2.416075 1.385266 3.384274 2.703593 0.000000 6 H 2.110264 1.075984 2.436099 3.057875 2.116076 7 H 3.381170 2.134761 4.258550 3.758967 1.074298 8 H 2.704307 2.130433 3.761247 2.549786 1.073081 9 C 3.271296 2.787005 4.127914 3.528359 2.195232 10 C 2.793545 2.947041 3.556242 2.841194 2.786991 11 H 4.132407 3.558830 5.071768 4.224409 2.596709 12 H 3.540457 2.852245 4.231023 4.072410 2.516324 13 C 2.216128 2.793976 2.607299 2.516440 3.271649 14 H 3.301021 3.629365 4.111487 2.982382 3.293765 15 H 2.607145 3.556473 2.754791 2.644265 4.128073 16 H 2.516877 2.842154 2.644856 3.168460 3.529181 6 7 8 9 10 6 H 0.000000 7 H 2.438770 0.000000 8 H 3.059663 1.810329 0.000000 9 C 3.293996 2.596871 2.516360 0.000000 10 C 3.629534 3.558936 2.852205 1.385251 0.000000 11 H 4.112620 2.754861 2.653024 1.074296 2.134696 12 H 2.992342 2.653162 3.182781 1.073078 2.130502 13 C 3.301557 4.132862 3.540705 2.416160 1.377069 14 H 4.469480 4.112472 2.992039 2.115983 1.075990 15 H 4.111851 5.072043 4.231023 3.384354 2.130483 16 H 2.983533 4.225396 4.073060 2.703920 2.126808 11 12 13 14 15 11 H 0.000000 12 H 1.810352 0.000000 13 C 3.381185 2.704523 0.000000 14 H 2.438554 3.059668 2.110245 0.000000 15 H 4.258530 3.761517 1.074144 2.436090 0.000000 16 H 3.759249 2.550296 1.072685 3.057914 1.811817 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.077760 1.207563 0.253876 2 6 0 1.441559 0.002983 -0.305593 3 1 0 1.358554 2.130073 -0.219286 4 1 0 0.892274 1.274484 1.308267 5 6 0 1.068751 -1.208496 0.253240 6 1 0 1.804477 0.002304 -1.318526 7 1 0 1.361407 -2.128476 -0.218041 8 1 0 0.902511 -1.275279 1.311261 9 6 0 -1.067241 -1.209693 -0.253298 10 6 0 -1.441410 0.001326 0.305585 11 1 0 -1.358705 -2.129973 0.218131 12 1 0 -0.900890 -1.276386 -1.311303 13 6 0 -1.079418 1.206436 -0.253870 14 1 0 -1.804092 0.000080 1.318608 15 1 0 -1.361052 2.128556 0.219589 16 1 0 -0.894488 1.273900 -1.308338 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5608779 3.6523694 2.3254574 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 227.5909912363 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) = -231.614998664 A.U. after 9 cycles Convg = 0.5709D-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 0.003876321 -0.004972769 -0.005870242 2 6 0.000034337 -0.000023318 0.000003519 3 1 -0.000002253 0.000007104 0.000011289 4 1 -0.000004927 0.000003147 0.000003407 5 6 0.006560449 -0.008367507 -0.009935426 6 1 -0.000003023 0.000003354 -0.000026097 7 1 -0.000011483 -0.000003095 0.000019367 8 1 0.000010588 -0.000004802 -0.000012743 9 6 -0.006575316 0.008399382 0.009924727 10 6 0.000006696 -0.000019813 -0.000002326 11 1 0.000014973 -0.000017782 -0.000008928 12 1 -0.000005693 -0.000002185 0.000004832 13 6 -0.003891760 0.004956472 0.005914405 14 1 -0.000009671 0.000020610 0.000002263 15 1 0.000007916 -0.000004342 -0.000024960 16 1 -0.000007154 0.000025544 -0.000003085 ------------------------------------------------------------------- Cartesian Forces: Max 0.009935426 RMS 0.003454964 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003017685 RMS 0.000500707 Search for a local minimum. Step number 15 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 DE= -1.64D-06 DEPred=-6.26D-07 R= 2.62D+00 SS= 1.41D+00 RLast= 1.94D-02 DXNew= 2.4000D+00 5.8348D-02 Trust test= 2.62D+00 RLast= 1.94D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00211 0.00723 0.00905 0.01454 0.01890 Eigenvalues --- 0.02396 0.02698 0.03117 0.03578 0.03993 Eigenvalues --- 0.04101 0.04304 0.04750 0.04863 0.05251 Eigenvalues --- 0.05431 0.05782 0.05902 0.06123 0.06610 Eigenvalues --- 0.06937 0.07257 0.09306 0.09357 0.09807 Eigenvalues --- 0.10135 0.24695 0.25474 0.25884 0.26100 Eigenvalues --- 0.26905 0.27629 0.28437 0.29147 0.30345 Eigenvalues --- 0.32019 0.32147 0.33657 0.36344 0.36761 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.85678043D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.33489 -0.66413 0.56596 -0.26647 0.02976 Iteration 1 RMS(Cart)= 0.00008832 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000031 Iteration 1 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000162 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.60232 0.00051 -0.00002 0.00000 -0.00002 2.60229 R2 2.02981 0.00039 -0.00002 0.00001 -0.00001 2.02980 R3 2.02706 0.00031 -0.00001 0.00001 0.00000 2.02706 R4 5.27904 -0.00099 -0.00002 0.00011 0.00009 5.27912 R5 4.18787 -0.00168 0.00000 0.00000 0.00000 4.18788 R6 4.92679 -0.00098 0.00013 0.00006 0.00018 4.92697 R7 4.75621 -0.00088 0.00007 -0.00011 -0.00004 4.75617 R8 2.61777 0.00078 0.00002 0.00000 0.00002 2.61779 R9 2.03332 0.00013 0.00002 -0.00001 0.00000 2.03332 R10 5.26668 -0.00143 -0.00009 -0.00003 -0.00011 5.26656 R11 5.56910 -0.00058 -0.00011 -0.00005 -0.00016 5.56894 R12 5.38996 -0.00053 -0.00028 -0.00004 -0.00032 5.38965 R13 5.27985 -0.00083 -0.00012 -0.00004 -0.00015 5.27970 R14 5.37089 -0.00039 -0.00019 -0.00006 -0.00026 5.37064 R15 4.92708 -0.00095 0.00000 0.00013 0.00014 4.92722 R16 5.36908 -0.00053 -0.00019 0.00018 -0.00001 5.36907 R17 4.75538 -0.00087 -0.00001 -0.00006 -0.00008 4.75531 R18 2.03013 0.00074 0.00000 0.00000 -0.00001 2.03012 R19 2.02783 0.00052 0.00000 0.00000 0.00000 2.02783 R20 4.14839 -0.00302 0.00000 0.00000 0.00000 4.14839 R21 5.26665 -0.00147 -0.00013 -0.00008 -0.00021 5.26644 R22 4.90707 -0.00181 0.00016 0.00007 0.00023 4.90730 R23 4.75516 -0.00155 0.00005 0.00002 0.00007 4.75523 R24 6.23904 -0.00041 -0.00009 0.00007 -0.00002 6.23902 R25 4.90737 -0.00180 0.00013 0.00006 0.00019 4.90757 R26 4.75523 -0.00158 0.00004 -0.00011 -0.00007 4.75517 R27 5.38989 -0.00062 -0.00026 -0.00021 -0.00047 5.38942 R28 2.61774 0.00084 0.00002 0.00000 0.00002 2.61776 R29 2.03013 0.00075 -0.00001 0.00000 -0.00001 2.03011 R30 2.02782 0.00052 -0.00001 0.00001 0.00000 2.02782 R31 2.60228 0.00054 -0.00001 0.00001 0.00000 2.60228 R32 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R33 2.02984 0.00040 -0.00001 -0.00001 -0.00002 2.02982 R34 2.02708 0.00033 -0.00003 0.00001 -0.00002 2.02706 A1 2.09813 -0.00018 0.00006 0.00004 0.00010 2.09824 A2 2.09393 -0.00003 -0.00013 0.00002 -0.00011 2.09383 A3 2.15410 0.00032 -0.00007 -0.00003 -0.00010 2.15400 A4 2.00934 -0.00007 0.00009 -0.00007 0.00001 2.00936 A5 2.23285 0.00043 0.00001 0.00006 0.00007 2.23292 A6 1.50610 0.00013 0.00000 0.00007 0.00007 1.50617 A7 1.47946 0.00010 0.00010 0.00005 0.00015 1.47961 A8 1.39909 0.00017 0.00005 -0.00005 0.00000 1.39909 A9 2.06346 0.00043 0.00000 -0.00003 -0.00003 2.06343 A10 0.80823 0.00031 -0.00002 0.00000 -0.00002 0.80821 A11 0.81787 0.00032 -0.00005 -0.00001 -0.00006 0.81782 A12 0.72200 0.00027 0.00001 -0.00001 0.00001 0.72200 A13 2.12940 -0.00023 -0.00006 0.00007 0.00001 2.12940 A14 2.06249 0.00005 0.00014 -0.00001 0.00013 2.06262 A15 1.70639 0.00002 0.00004 0.00007 0.00011 1.70650 A16 1.89510 0.00004 0.00001 0.00005 0.00005 1.89515 A17 2.06008 0.00008 -0.00007 -0.00005 -0.00012 2.05996 A18 1.69753 -0.00025 0.00000 -0.00001 -0.00001 1.69752 A19 1.88830 -0.00025 -0.00003 0.00001 -0.00003 1.88827 A20 1.89759 0.00019 -0.00014 -0.00003 -0.00016 1.89743 A21 2.12374 0.00028 -0.00005 0.00003 -0.00002 2.12371 A22 1.51555 0.00003 -0.00015 -0.00003 -0.00018 1.51537 A23 1.51614 0.00008 0.00000 0.00006 0.00006 1.51620 A24 0.89547 0.00040 0.00001 0.00001 0.00001 0.89549 A25 1.00191 0.00039 -0.00006 0.00000 -0.00006 1.00186 A26 0.75169 0.00029 0.00000 0.00002 0.00002 0.75171 A27 0.75154 0.00021 -0.00002 0.00000 -0.00001 0.75153 A28 0.99883 0.00038 -0.00003 0.00003 -0.00001 0.99882 A29 0.92874 0.00029 -0.00012 0.00002 -0.00010 0.92864 A30 2.09282 -0.00030 -0.00005 -0.00004 -0.00010 2.09272 A31 2.08733 -0.00013 -0.00004 0.00007 0.00003 2.08737 A32 2.16093 0.00066 -0.00007 -0.00002 -0.00009 2.16084 A33 2.00583 -0.00011 0.00007 -0.00001 0.00006 2.00589 A34 2.24636 0.00063 0.00010 0.00005 0.00016 2.24651 A35 1.51561 0.00018 0.00006 0.00003 0.00009 1.51570 A36 1.48807 0.00013 0.00015 0.00003 0.00018 1.48826 A37 1.41661 0.00029 0.00009 -0.00005 0.00004 1.41665 A38 2.08299 0.00076 0.00003 -0.00006 -0.00003 2.08296 A39 0.81253 0.00049 0.00000 0.00000 0.00000 0.81252 A40 0.82084 0.00049 -0.00002 0.00002 0.00001 0.82085 A41 0.72318 0.00048 0.00001 -0.00002 -0.00001 0.72317 A42 0.81253 0.00048 -0.00001 -0.00001 -0.00002 0.81251 A43 0.82081 0.00048 0.00000 0.00003 0.00003 0.82083 A44 2.24618 0.00060 0.00012 0.00005 0.00017 2.24635 A45 0.72314 0.00048 0.00000 0.00000 0.00000 0.72314 A46 2.16089 0.00061 -0.00009 -0.00005 -0.00013 2.16075 A47 1.51546 0.00018 0.00008 0.00004 0.00011 1.51557 A48 1.41660 0.00031 0.00011 0.00001 0.00012 1.41672 A49 1.48791 0.00012 0.00015 0.00004 0.00019 1.48809 A50 2.08295 0.00078 0.00004 0.00002 0.00006 2.08301 A51 2.09274 -0.00030 -0.00003 0.00000 -0.00003 2.09270 A52 2.08747 -0.00012 -0.00011 0.00005 -0.00006 2.08741 A53 2.00587 -0.00011 0.00012 -0.00005 0.00007 2.00594 A54 0.89552 0.00040 0.00000 0.00001 0.00001 0.89553 A55 0.99883 0.00038 -0.00002 0.00006 0.00004 0.99887 A56 1.69757 -0.00024 0.00000 0.00001 0.00001 1.69759 A57 1.89852 0.00009 -0.00009 0.00002 -0.00007 1.89845 A58 0.75163 0.00021 -0.00001 0.00000 -0.00001 0.75161 A59 0.75167 0.00028 0.00002 0.00003 0.00005 0.75172 A60 2.12350 0.00016 -0.00011 -0.00004 -0.00015 2.12335 A61 1.00198 0.00040 -0.00006 0.00003 -0.00003 1.00195 A62 0.92871 0.00030 -0.00009 0.00008 -0.00002 0.92869 A63 1.88837 -0.00022 -0.00002 0.00005 0.00003 1.88841 A64 1.51589 -0.00002 -0.00010 0.00003 -0.00007 1.51582 A65 1.70671 0.00007 0.00001 0.00001 0.00002 1.70673 A66 1.89734 0.00008 -0.00016 -0.00007 -0.00023 1.89711 A67 1.89538 0.00010 -0.00001 0.00003 0.00001 1.89539 A68 1.51529 -0.00008 -0.00017 -0.00009 -0.00026 1.51503 A69 2.12957 -0.00021 -0.00006 0.00000 -0.00005 2.12951 A70 2.05994 0.00006 -0.00001 -0.00004 -0.00005 2.05990 A71 2.06248 0.00004 0.00005 0.00003 0.00007 2.06255 A72 0.68219 0.00016 0.00005 -0.00002 0.00003 0.68223 A73 0.80812 0.00027 0.00002 0.00001 0.00003 0.80814 A74 0.81780 0.00029 -0.00002 0.00002 -0.00001 0.81779 A75 2.23255 0.00038 0.00009 0.00004 0.00013 2.23268 A76 0.72205 0.00026 0.00002 -0.00002 0.00000 0.72205 A77 0.81854 0.00020 0.00008 0.00000 0.00008 0.81862 A78 2.15367 0.00023 -0.00001 0.00004 0.00002 2.15369 A79 1.50596 0.00012 0.00006 0.00004 0.00009 1.50605 A80 1.39952 0.00016 0.00013 -0.00007 0.00006 1.39958 A81 1.07656 0.00029 0.00002 -0.00001 0.00001 1.07657 A82 1.47927 0.00009 0.00012 0.00001 0.00013 1.47940 A83 2.06400 0.00042 0.00007 -0.00006 0.00001 2.06401 A84 1.61226 0.00004 -0.00003 -0.00004 -0.00007 1.61219 A85 2.32439 0.00032 0.00014 0.00004 0.00017 2.32456 A86 1.11002 0.00013 -0.00005 0.00000 -0.00005 1.10997 A87 2.09818 -0.00012 -0.00005 0.00006 0.00000 2.09818 A88 2.09408 -0.00004 -0.00015 -0.00003 -0.00018 2.09389 A89 2.00921 -0.00007 0.00015 -0.00004 0.00012 2.00933 D1 -3.11059 0.00015 -0.00009 -0.00002 -0.00011 -3.11070 D2 -0.24019 -0.00026 -0.00008 0.00001 -0.00006 -0.24025 D3 -2.26724 -0.00053 0.00000 0.00001 0.00001 -2.26723 D4 -1.92519 -0.00035 0.00004 0.00003 0.00007 -1.92512 D5 0.47487 0.00088 -0.00016 0.00002 -0.00014 0.47473 D6 -2.93791 0.00046 -0.00015 0.00006 -0.00009 -2.93801 D7 1.31822 0.00020 -0.00007 0.00005 -0.00002 1.31820 D8 1.66027 0.00038 -0.00003 0.00007 0.00004 1.66031 D9 -1.24069 0.00045 -0.00009 0.00009 0.00000 -1.24069 D10 1.62970 0.00004 -0.00008 0.00013 0.00005 1.62976 D11 -0.39735 -0.00023 0.00000 0.00013 0.00013 -0.39722 D12 -0.05530 -0.00005 0.00004 0.00015 0.00019 -0.05511 D13 2.55696 -0.00012 0.00012 0.00000 0.00012 2.55707 D14 3.01216 -0.00003 0.00015 -0.00001 0.00014 3.01230 D15 2.14468 0.00002 0.00003 -0.00008 -0.00005 2.14462 D16 -1.99295 0.00001 -0.00001 -0.00011 -0.00013 -1.99307 D17 3.09647 -0.00005 0.00001 0.00005 0.00006 3.09653 D18 -2.73151 0.00004 0.00004 0.00004 0.00008 -2.73143 D19 2.68419 0.00009 -0.00008 -0.00003 -0.00011 2.68408 D20 -1.45343 0.00007 -0.00012 -0.00006 -0.00018 -1.45362 D21 2.08095 -0.00011 -0.00005 0.00006 0.00001 2.08096 D22 2.53616 -0.00002 -0.00002 0.00005 0.00003 2.53619 D23 1.66868 0.00003 -0.00014 -0.00002 -0.00016 1.66851 D24 -2.46895 0.00001 -0.00018 -0.00005 -0.00023 -2.46918 D25 3.12889 0.00020 0.00020 0.00007 0.00026 3.12915 D26 -0.49514 -0.00108 0.00017 0.00010 0.00027 -0.49487 D27 1.24428 -0.00033 0.00022 0.00008 0.00030 1.24457 D28 0.25813 0.00063 0.00016 0.00002 0.00018 0.25831 D29 2.91729 -0.00066 0.00013 0.00006 0.00019 2.91747 D30 -1.62648 0.00009 0.00018 0.00003 0.00021 -1.62627 D31 2.27967 0.00072 0.00013 0.00008 0.00021 2.27988 D32 -1.34436 -0.00057 0.00010 0.00012 0.00022 -1.34414 D33 0.39506 0.00018 0.00015 0.00009 0.00024 0.39531 D34 1.93898 0.00061 0.00011 0.00008 0.00019 1.93918 D35 -1.68505 -0.00068 0.00008 0.00012 0.00020 -1.68484 D36 0.05438 0.00008 0.00013 0.00009 0.00022 0.05460 D37 -2.67973 -0.00009 0.00013 -0.00004 0.00010 -2.67963 D38 -1.66630 0.00011 0.00014 -0.00004 0.00009 -1.66621 D39 -2.13705 0.00011 -0.00002 -0.00011 -0.00013 -2.13718 D40 1.45106 -0.00023 0.00001 -0.00005 -0.00004 1.45102 D41 2.46448 -0.00003 0.00002 -0.00005 -0.00004 2.46444 D42 1.99374 -0.00003 -0.00014 -0.00012 -0.00026 1.99348 D43 -3.09641 -0.00005 0.00012 0.00007 0.00019 -3.09623 D44 -2.08299 0.00015 0.00013 0.00006 0.00019 -2.08281 D45 -2.55374 0.00015 -0.00003 -0.00001 -0.00004 -2.55378 D46 2.73266 -0.00006 0.00008 0.00006 0.00014 2.73280 D47 -2.53711 0.00014 0.00009 0.00005 0.00014 -2.53697 D48 -3.00785 0.00014 -0.00007 -0.00002 -0.00009 -3.00794 D49 -2.42764 0.00004 -0.00024 0.00001 -0.00023 -2.42787 D50 2.42492 -0.00002 -0.00007 -0.00010 -0.00016 2.42475 D51 3.13949 0.00001 -0.00021 -0.00016 -0.00037 3.13912 D52 3.14080 0.00000 0.00003 0.00011 0.00014 3.14093 D53 1.71017 -0.00006 0.00019 0.00001 0.00020 1.71037 D54 2.42474 -0.00004 0.00005 -0.00006 -0.00001 2.42473 D55 -1.71165 0.00004 -0.00016 0.00011 -0.00005 -1.71170 D56 3.14090 -0.00002 0.00001 0.00001 0.00002 3.14092 D57 -2.42771 0.00001 -0.00013 -0.00005 -0.00019 -2.42790 D58 2.68407 0.00013 -0.00013 0.00005 -0.00008 2.68399 D59 1.66838 0.00004 -0.00015 0.00009 -0.00006 1.66832 D60 2.14446 0.00008 -0.00009 0.00003 -0.00007 2.14439 D61 3.09633 -0.00003 -0.00002 0.00010 0.00008 3.09641 D62 2.08064 -0.00011 -0.00005 0.00015 0.00009 2.08073 D63 2.55672 -0.00008 0.00001 0.00008 0.00009 2.55681 D64 -2.73167 0.00005 0.00001 0.00010 0.00011 -2.73156 D65 2.53583 -0.00003 -0.00002 0.00014 0.00012 2.53595 D66 3.01191 0.00001 0.00004 0.00008 0.00012 3.01203 D67 0.95347 -0.00031 -0.00013 0.00010 -0.00003 0.95344 D68 -0.95359 0.00026 0.00013 -0.00011 0.00002 -0.95357 D69 -2.55389 0.00015 -0.00001 0.00006 0.00004 -2.55385 D70 -3.00811 0.00014 -0.00005 0.00008 0.00003 -3.00808 D71 -2.13716 0.00013 -0.00002 -0.00002 -0.00004 -2.13720 D72 1.99358 0.00001 -0.00001 -0.00003 -0.00004 1.99353 D73 -3.09649 -0.00004 0.00012 0.00011 0.00023 -3.09626 D74 2.73248 -0.00005 0.00008 0.00013 0.00022 2.73269 D75 -2.67976 -0.00006 0.00012 0.00003 0.00015 -2.67962 D76 1.45098 -0.00018 0.00012 0.00002 0.00015 1.45112 D77 -2.08303 0.00014 0.00014 0.00007 0.00021 -2.08281 D78 -2.53724 0.00013 0.00011 0.00009 0.00020 -2.53704 D79 -1.66630 0.00013 0.00014 -0.00001 0.00013 -1.66617 D80 2.46444 0.00001 0.00015 -0.00002 0.00013 2.46457 D81 2.01906 0.00017 0.00022 0.00002 0.00024 2.01930 D82 -2.01919 -0.00016 -0.00014 0.00001 -0.00014 -2.01932 D83 0.39517 0.00019 0.00013 0.00009 0.00022 0.39539 D84 0.05438 0.00008 0.00010 0.00012 0.00023 0.05461 D85 1.24469 -0.00025 0.00016 0.00005 0.00021 1.24490 D86 -1.62616 0.00022 0.00024 0.00008 0.00031 -1.62585 D87 2.27946 0.00069 0.00014 0.00010 0.00024 2.27970 D88 1.93867 0.00058 0.00012 0.00013 0.00025 1.93892 D89 3.12898 0.00025 0.00017 0.00006 0.00023 3.12921 D90 0.25813 0.00072 0.00025 0.00008 0.00033 0.25846 D91 -1.34432 -0.00056 0.00011 0.00008 0.00019 -1.34412 D92 -1.68511 -0.00067 0.00009 0.00011 0.00021 -1.68490 D93 -0.49480 -0.00100 0.00015 0.00004 0.00019 -0.49461 D94 2.91754 -0.00054 0.00022 0.00006 0.00029 2.91782 D95 -0.39737 -0.00021 -0.00004 0.00010 0.00006 -0.39731 D96 0.25971 -0.00006 0.00006 0.00003 0.00009 0.25980 D97 -2.26674 -0.00047 -0.00006 -0.00003 -0.00010 -2.26684 D98 1.31860 0.00013 0.00002 0.00001 0.00003 1.31863 D99 -0.05527 -0.00002 -0.00001 0.00011 0.00010 -0.05517 D100 0.60182 0.00013 0.00008 0.00004 0.00012 0.60194 D101 -1.92464 -0.00028 -0.00004 -0.00003 -0.00006 -1.92470 D102 1.66070 0.00032 0.00005 0.00002 0.00007 1.66077 D103 -1.24089 0.00042 -0.00012 0.00006 -0.00006 -1.24095 D104 -0.58381 0.00057 -0.00002 -0.00001 -0.00003 -0.58384 D105 -3.11027 0.00016 -0.00014 -0.00007 -0.00022 -3.11048 D106 0.47508 0.00076 -0.00006 -0.00003 -0.00009 0.47499 D107 1.62958 -0.00004 -0.00020 0.00003 -0.00017 1.62941 D108 2.28667 0.00010 -0.00011 -0.00004 -0.00015 2.28651 D109 -0.23979 -0.00030 -0.00023 -0.00011 -0.00033 -0.24013 D110 -2.93763 0.00030 -0.00014 -0.00006 -0.00021 -2.93784 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000512 0.001800 YES RMS Displacement 0.000088 0.001200 YES Predicted change in Energy=-3.015680D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3771 -DE/DX = 0.0005 ! ! R2 R(1,3) 1.0741 -DE/DX = 0.0004 ! ! R3 R(1,4) 1.0727 -DE/DX = 0.0003 ! ! R4 R(1,10) 2.7935 -DE/DX = -0.001 ! ! R5 R(1,13) 2.2161 -DE/DX = -0.0017 ! ! R6 R(1,15) 2.6071 -DE/DX = -0.001 ! ! R7 R(1,16) 2.5169 -DE/DX = -0.0009 ! ! R8 R(2,5) 1.3853 -DE/DX = 0.0008 ! ! R9 R(2,6) 1.076 -DE/DX = 0.0001 ! ! R10 R(2,9) 2.787 -DE/DX = -0.0014 ! ! R11 R(2,10) 2.947 -DE/DX = -0.0006 ! ! R12 R(2,12) 2.8522 -DE/DX = -0.0005 ! ! R13 R(2,13) 2.794 -DE/DX = -0.0008 ! ! R14 R(2,16) 2.8422 -DE/DX = -0.0004 ! ! R15 R(3,13) 2.6073 -DE/DX = -0.0009 ! ! R16 R(4,10) 2.8412 -DE/DX = -0.0005 ! ! R17 R(4,13) 2.5164 -DE/DX = -0.0009 ! ! R18 R(5,7) 1.0743 -DE/DX = 0.0007 ! ! R19 R(5,8) 1.0731 -DE/DX = 0.0005 ! ! R20 R(5,9) 2.1952 -DE/DX = -0.003 ! ! R21 R(5,10) 2.787 -DE/DX = -0.0015 ! ! R22 R(5,11) 2.5967 -DE/DX = -0.0018 ! ! R23 R(5,12) 2.5163 -DE/DX = -0.0015 ! ! R24 R(6,13) 3.3016 -DE/DX = -0.0004 ! ! R25 R(7,9) 2.5969 -DE/DX = -0.0018 ! ! R26 R(8,9) 2.5164 -DE/DX = -0.0016 ! ! R27 R(8,10) 2.8522 -DE/DX = -0.0006 ! ! R28 R(9,10) 1.3853 -DE/DX = 0.0008 ! ! R29 R(9,11) 1.0743 -DE/DX = 0.0008 ! ! R30 R(9,12) 1.0731 -DE/DX = 0.0005 ! ! R31 R(10,13) 1.3771 -DE/DX = 0.0005 ! ! R32 R(10,14) 1.076 -DE/DX = 0.0 ! ! R33 R(13,15) 1.0741 -DE/DX = 0.0004 ! ! R34 R(13,16) 1.0727 -DE/DX = 0.0003 ! ! A1 A(2,1,3) 120.214 -DE/DX = -0.0002 ! ! A2 A(2,1,4) 119.9736 -DE/DX = 0.0 ! ! A3 A(2,1,15) 123.4209 -DE/DX = 0.0003 ! ! A4 A(3,1,4) 115.1268 -DE/DX = -0.0001 ! ! A5 A(3,1,10) 127.9329 -DE/DX = 0.0004 ! ! A6 A(3,1,15) 86.2933 -DE/DX = 0.0001 ! ! A7 A(3,1,16) 84.7668 -DE/DX = 0.0001 ! ! A8 A(4,1,15) 80.1618 -DE/DX = 0.0002 ! ! A9 A(4,1,16) 118.2274 -DE/DX = 0.0004 ! ! A10 A(10,1,15) 46.3081 -DE/DX = 0.0003 ! ! A11 A(10,1,16) 46.8607 -DE/DX = 0.0003 ! ! A12 A(15,1,16) 41.3674 -DE/DX = 0.0003 ! ! A13 A(1,2,5) 122.0055 -DE/DX = -0.0002 ! ! A14 A(1,2,6) 118.172 -DE/DX = 0.0 ! ! A15 A(1,2,9) 97.7689 -DE/DX = 0.0 ! ! A16 A(1,2,12) 108.5812 -DE/DX = 0.0 ! ! A17 A(5,2,6) 118.0339 -DE/DX = 0.0001 ! ! A18 A(5,2,13) 97.2615 -DE/DX = -0.0002 ! ! A19 A(5,2,16) 108.1916 -DE/DX = -0.0002 ! ! A20 A(6,2,9) 108.724 -DE/DX = 0.0002 ! ! A21 A(6,2,10) 121.6811 -DE/DX = 0.0003 ! ! A22 A(6,2,12) 86.8345 -DE/DX = 0.0 ! ! A23 A(6,2,16) 86.8685 -DE/DX = 0.0001 ! ! A24 A(9,2,13) 51.3068 -DE/DX = 0.0004 ! ! A25 A(9,2,16) 57.4054 -DE/DX = 0.0004 ! ! A26 A(10,2,12) 43.0686 -DE/DX = 0.0003 ! ! A27 A(10,2,16) 43.06 -DE/DX = 0.0002 ! ! A28 A(12,2,13) 57.2286 -DE/DX = 0.0004 ! ! A29 A(12,2,16) 53.2126 -DE/DX = 0.0003 ! ! A30 A(2,5,7) 119.9098 -DE/DX = -0.0003 ! ! A31 A(2,5,8) 119.5953 -DE/DX = -0.0001 ! ! A32 A(2,5,11) 123.8122 -DE/DX = 0.0007 ! ! A33 A(7,5,8) 114.9253 -DE/DX = -0.0001 ! ! A34 A(7,5,10) 128.7069 -DE/DX = 0.0006 ! ! A35 A(7,5,11) 86.838 -DE/DX = 0.0002 ! ! A36 A(7,5,12) 85.2603 -DE/DX = 0.0001 ! ! A37 A(8,5,11) 81.1659 -DE/DX = 0.0003 ! ! A38 A(8,5,12) 119.3465 -DE/DX = 0.0008 ! ! A39 A(10,5,11) 46.5543 -DE/DX = 0.0005 ! ! A40 A(10,5,12) 47.0307 -DE/DX = 0.0005 ! ! A41 A(11,5,12) 41.435 -DE/DX = 0.0005 ! ! A42 A(2,9,7) 46.5545 -DE/DX = 0.0005 ! ! A43 A(2,9,8) 47.0287 -DE/DX = 0.0005 ! ! A44 A(2,9,11) 128.6966 -DE/DX = 0.0006 ! ! A45 A(7,9,8) 41.4327 -DE/DX = 0.0005 ! ! A46 A(7,9,10) 123.8098 -DE/DX = 0.0006 ! ! A47 A(7,9,11) 86.8295 -DE/DX = 0.0002 ! ! A48 A(7,9,12) 81.1653 -DE/DX = 0.0003 ! ! A49 A(8,9,11) 85.2507 -DE/DX = 0.0001 ! ! A50 A(8,9,12) 119.3441 -DE/DX = 0.0008 ! ! A51 A(10,9,11) 119.905 -DE/DX = -0.0003 ! ! A52 A(10,9,12) 119.6033 -DE/DX = -0.0001 ! ! A53 A(11,9,12) 114.928 -DE/DX = -0.0001 ! ! A54 A(1,10,5) 51.3093 -DE/DX = 0.0004 ! ! A55 A(1,10,8) 57.2287 -DE/DX = 0.0004 ! ! A56 A(1,10,9) 97.2637 -DE/DX = -0.0002 ! ! A57 A(1,10,14) 108.7772 -DE/DX = 0.0001 ! ! A58 A(2,10,4) 43.065 -DE/DX = 0.0002 ! ! A59 A(2,10,8) 43.0674 -DE/DX = 0.0003 ! ! A60 A(2,10,14) 121.6677 -DE/DX = 0.0002 ! ! A61 A(4,10,5) 57.409 -DE/DX = 0.0004 ! ! A62 A(4,10,8) 53.2112 -DE/DX = 0.0003 ! ! A63 A(4,10,9) 108.1959 -DE/DX = -0.0002 ! ! A64 A(4,10,14) 86.8541 -DE/DX = 0.0 ! ! A65 A(5,10,13) 97.7874 -DE/DX = 0.0001 ! ! A66 A(5,10,14) 108.7093 -DE/DX = 0.0001 ! ! A67 A(8,10,13) 108.5974 -DE/DX = 0.0001 ! ! A68 A(8,10,14) 86.8196 -DE/DX = -0.0001 ! ! A69 A(9,10,13) 122.0152 -DE/DX = -0.0002 ! ! A70 A(9,10,14) 118.0261 -DE/DX = 0.0001 ! ! A71 A(13,10,14) 118.1713 -DE/DX = 0.0 ! ! A72 A(1,13,6) 39.0868 -DE/DX = 0.0002 ! ! A73 A(2,13,3) 46.3018 -DE/DX = 0.0003 ! ! A74 A(2,13,4) 46.8566 -DE/DX = 0.0003 ! ! A75 A(2,13,15) 127.9159 -DE/DX = 0.0004 ! ! A76 A(3,13,4) 41.3704 -DE/DX = 0.0003 ! ! A77 A(3,13,6) 46.8988 -DE/DX = 0.0002 ! ! A78 A(3,13,10) 123.3962 -DE/DX = 0.0002 ! ! A79 A(3,13,15) 86.285 -DE/DX = 0.0001 ! ! A80 A(3,13,16) 80.1864 -DE/DX = 0.0002 ! ! A81 A(4,13,6) 61.6822 -DE/DX = 0.0003 ! ! A82 A(4,13,15) 84.7557 -DE/DX = 0.0001 ! ! A83 A(4,13,16) 118.2585 -DE/DX = 0.0004 ! ! A84 A(6,13,10) 92.3757 -DE/DX = 0.0 ! ! A85 A(6,13,15) 133.1775 -DE/DX = 0.0003 ! ! A86 A(6,13,16) 63.5992 -DE/DX = 0.0001 ! ! A87 A(10,13,15) 120.2168 -DE/DX = -0.0001 ! ! A88 A(10,13,16) 119.9817 -DE/DX = 0.0 ! ! A89 A(15,13,16) 115.1193 -DE/DX = -0.0001 ! ! D1 D(3,1,2,5) -178.2234 -DE/DX = 0.0002 ! ! D2 D(3,1,2,6) -13.7617 -DE/DX = -0.0003 ! ! D3 D(3,1,2,9) -129.9033 -DE/DX = -0.0005 ! ! D4 D(3,1,2,12) -110.3052 -DE/DX = -0.0003 ! ! D5 D(4,1,2,5) 27.2082 -DE/DX = 0.0009 ! ! D6 D(4,1,2,6) -168.3301 -DE/DX = 0.0005 ! ! D7 D(4,1,2,9) 75.5283 -DE/DX = 0.0002 ! ! D8 D(4,1,2,12) 95.1264 -DE/DX = 0.0004 ! ! D9 D(15,1,2,5) -71.0866 -DE/DX = 0.0005 ! ! D10 D(15,1,2,6) 93.3752 -DE/DX = 0.0 ! ! D11 D(15,1,2,9) -22.7664 -DE/DX = -0.0002 ! ! D12 D(15,1,2,12) -3.1683 -DE/DX = 0.0 ! ! D13 D(3,1,10,5) 146.5027 -DE/DX = -0.0001 ! ! D14 D(3,1,10,8) 172.584 -DE/DX = 0.0 ! ! D15 D(3,1,10,9) 122.881 -DE/DX = 0.0 ! ! D16 D(3,1,10,14) -114.1874 -DE/DX = 0.0 ! ! D17 D(15,1,10,5) 177.4145 -DE/DX = -0.0001 ! ! D18 D(15,1,10,8) -156.5042 -DE/DX = 0.0 ! ! D19 D(15,1,10,9) 153.7927 -DE/DX = 0.0001 ! ! D20 D(15,1,10,14) -83.2756 -DE/DX = 0.0001 ! ! D21 D(16,1,10,5) 119.2298 -DE/DX = -0.0001 ! ! D22 D(16,1,10,8) 145.3111 -DE/DX = 0.0 ! ! D23 D(16,1,10,9) 95.608 -DE/DX = 0.0 ! ! D24 D(16,1,10,14) -141.4603 -DE/DX = 0.0 ! ! D25 D(1,2,5,7) 179.272 -DE/DX = 0.0002 ! ! D26 D(1,2,5,8) -28.3696 -DE/DX = -0.0011 ! ! D27 D(1,2,5,11) 71.2919 -DE/DX = -0.0003 ! ! D28 D(6,2,5,7) 14.7898 -DE/DX = 0.0006 ! ! D29 D(6,2,5,8) 167.1481 -DE/DX = -0.0007 ! ! D30 D(6,2,5,11) -93.1903 -DE/DX = 0.0001 ! ! D31 D(13,2,5,7) 130.6156 -DE/DX = 0.0007 ! ! D32 D(13,2,5,8) -77.0261 -DE/DX = -0.0006 ! ! D33 D(13,2,5,11) 22.6355 -DE/DX = 0.0002 ! ! D34 D(16,2,5,7) 111.0956 -DE/DX = 0.0006 ! ! D35 D(16,2,5,8) -96.546 -DE/DX = -0.0007 ! ! D36 D(16,2,5,11) 3.1156 -DE/DX = 0.0001 ! ! D37 D(1,2,9,7) -153.537 -DE/DX = -0.0001 ! ! D38 D(1,2,9,8) -95.4721 -DE/DX = 0.0001 ! ! D39 D(1,2,9,11) -122.4439 -DE/DX = 0.0001 ! ! D40 D(6,2,9,7) 83.1396 -DE/DX = -0.0002 ! ! D41 D(6,2,9,8) 141.2044 -DE/DX = 0.0 ! ! D42 D(6,2,9,11) 114.2327 -DE/DX = 0.0 ! ! D43 D(13,2,9,7) -177.4115 -DE/DX = -0.0001 ! ! D44 D(13,2,9,8) -119.3466 -DE/DX = 0.0002 ! ! D45 D(13,2,9,11) -146.3183 -DE/DX = 0.0002 ! ! D46 D(16,2,9,7) 156.5697 -DE/DX = -0.0001 ! ! D47 D(16,2,9,8) -145.3654 -DE/DX = 0.0001 ! ! D48 D(16,2,9,11) -172.3371 -DE/DX = 0.0001 ! ! D49 D(6,2,10,4) -139.0934 -DE/DX = 0.0 ! ! D50 D(6,2,10,8) 138.9375 -DE/DX = 0.0 ! ! D51 D(6,2,10,14) 179.8795 -DE/DX = 0.0 ! ! D52 D(12,2,10,4) 179.9543 -DE/DX = 0.0 ! ! D53 D(12,2,10,8) 97.9852 -DE/DX = -0.0001 ! ! D54 D(12,2,10,14) 138.9272 -DE/DX = 0.0 ! ! D55 D(16,2,10,4) -98.0706 -DE/DX = 0.0 ! ! D56 D(16,2,10,8) 179.9603 -DE/DX = 0.0 ! ! D57 D(16,2,10,14) -139.0977 -DE/DX = 0.0 ! ! D58 D(5,2,13,3) 153.786 -DE/DX = 0.0001 ! ! D59 D(5,2,13,4) 95.5914 -DE/DX = 0.0 ! ! D60 D(5,2,13,15) 122.8686 -DE/DX = 0.0001 ! ! D61 D(9,2,13,3) 177.4065 -DE/DX = 0.0 ! ! D62 D(9,2,13,4) 119.2119 -DE/DX = -0.0001 ! ! D63 D(9,2,13,15) 146.4891 -DE/DX = -0.0001 ! ! D64 D(12,2,13,3) -156.513 -DE/DX = 0.0001 ! ! D65 D(12,2,13,4) 145.2924 -DE/DX = 0.0 ! ! D66 D(12,2,13,15) 172.5696 -DE/DX = 0.0 ! ! D67 D(13,2,16,1) 54.6298 -DE/DX = -0.0003 ! ! D68 D(1,4,10,13) -54.637 -DE/DX = 0.0003 ! ! D69 D(7,5,10,1) -146.3272 -DE/DX = 0.0001 ! ! D70 D(7,5,10,4) -172.3519 -DE/DX = 0.0001 ! ! D71 D(7,5,10,13) -122.4504 -DE/DX = 0.0001 ! ! D72 D(7,5,10,14) 114.2235 -DE/DX = 0.0 ! ! D73 D(11,5,10,1) -177.4159 -DE/DX = 0.0 ! ! D74 D(11,5,10,4) 156.5594 -DE/DX = -0.0001 ! ! D75 D(11,5,10,13) -153.5391 -DE/DX = -0.0001 ! ! D76 D(11,5,10,14) 83.1348 -DE/DX = -0.0002 ! ! D77 D(12,5,10,1) -119.3486 -DE/DX = 0.0001 ! ! D78 D(12,5,10,4) -145.3733 -DE/DX = 0.0001 ! ! D79 D(12,5,10,13) -95.4718 -DE/DX = 0.0001 ! ! D80 D(12,5,10,14) 141.2021 -DE/DX = 0.0 ! ! D81 D(9,5,12,2) 115.6838 -DE/DX = 0.0002 ! ! D82 D(5,8,9,10) -115.6908 -DE/DX = -0.0002 ! ! D83 D(7,9,10,1) 22.6417 -DE/DX = 0.0002 ! ! D84 D(7,9,10,4) 3.116 -DE/DX = 0.0001 ! ! D85 D(7,9,10,13) 71.3155 -DE/DX = -0.0002 ! ! D86 D(7,9,10,14) -93.172 -DE/DX = 0.0002 ! ! D87 D(11,9,10,1) 130.6033 -DE/DX = 0.0007 ! ! D88 D(11,9,10,4) 111.0776 -DE/DX = 0.0006 ! ! D89 D(11,9,10,13) 179.2771 -DE/DX = 0.0002 ! ! D90 D(11,9,10,14) 14.7896 -DE/DX = 0.0007 ! ! D91 D(12,9,10,1) -77.0238 -DE/DX = -0.0006 ! ! D92 D(12,9,10,4) -96.5495 -DE/DX = -0.0007 ! ! D93 D(12,9,10,13) -28.3499 -DE/DX = -0.001 ! ! D94 D(12,9,10,14) 167.1625 -DE/DX = -0.0005 ! ! D95 D(5,10,13,3) -22.7677 -DE/DX = -0.0002 ! ! D96 D(5,10,13,6) 14.8805 -DE/DX = -0.0001 ! ! D97 D(5,10,13,15) -129.8749 -DE/DX = -0.0005 ! ! D98 D(5,10,13,16) 75.5501 -DE/DX = 0.0001 ! ! D99 D(8,10,13,3) -3.1665 -DE/DX = 0.0 ! ! D100 D(8,10,13,6) 34.4818 -DE/DX = 0.0001 ! ! D101 D(8,10,13,15) -110.2736 -DE/DX = -0.0003 ! ! D102 D(8,10,13,16) 95.1514 -DE/DX = 0.0003 ! ! D103 D(9,10,13,3) -71.098 -DE/DX = 0.0004 ! ! D104 D(9,10,13,6) -33.4497 -DE/DX = 0.0006 ! ! D105 D(9,10,13,15) -178.2051 -DE/DX = 0.0002 ! ! D106 D(9,10,13,16) 27.2199 -DE/DX = 0.0008 ! ! D107 D(14,10,13,3) 93.3681 -DE/DX = 0.0 ! ! D108 D(14,10,13,6) 131.0163 -DE/DX = 0.0001 ! ! D109 D(14,10,13,15) -13.7391 -DE/DX = -0.0003 ! ! D110 D(14,10,13,16) -168.3141 -DE/DX = 0.0003 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.470130 -0.765794 2.235822 2 6 0 -1.443701 -0.199276 1.443619 3 1 0 -0.728334 -1.526762 2.948572 4 1 0 0.425526 -0.218852 2.457810 5 6 0 -1.147076 0.758461 0.487735 6 1 0 -2.403279 -0.683474 1.393580 7 1 0 -1.931691 1.169662 -0.120056 8 1 0 -0.298760 1.400798 0.626539 9 6 0 -0.158087 -0.505402 -1.010129 10 6 0 0.823453 -1.080941 -0.220033 11 1 0 0.106262 0.248345 -1.728529 12 1 0 -1.044152 -1.063229 -1.245107 13 6 0 0.531439 -2.039815 0.724217 14 1 0 1.782403 -0.595363 -0.171207 15 1 0 1.311239 -2.446121 1.341155 16 1 0 -0.325975 -2.672076 0.598758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377087 0.000000 3 H 1.074130 2.130458 0.000000 4 H 1.072671 2.126729 1.811869 0.000000 5 C 2.416075 1.385266 3.384274 2.703593 0.000000 6 H 2.110264 1.075984 2.436099 3.057875 2.116076 7 H 3.381170 2.134761 4.258550 3.758967 1.074298 8 H 2.704307 2.130433 3.761247 2.549786 1.073081 9 C 3.271296 2.787005 4.127914 3.528359 2.195232 10 C 2.793545 2.947041 3.556242 2.841194 2.786991 11 H 4.132407 3.558830 5.071768 4.224409 2.596709 12 H 3.540457 2.852245 4.231023 4.072410 2.516324 13 C 2.216128 2.793976 2.607299 2.516440 3.271649 14 H 3.301021 3.629365 4.111487 2.982382 3.293765 15 H 2.607145 3.556473 2.754791 2.644265 4.128073 16 H 2.516877 2.842154 2.644856 3.168460 3.529181 6 7 8 9 10 6 H 0.000000 7 H 2.438770 0.000000 8 H 3.059663 1.810329 0.000000 9 C 3.293996 2.596871 2.516360 0.000000 10 C 3.629534 3.558936 2.852205 1.385251 0.000000 11 H 4.112620 2.754861 2.653024 1.074296 2.134696 12 H 2.992342 2.653162 3.182781 1.073078 2.130502 13 C 3.301557 4.132862 3.540705 2.416160 1.377069 14 H 4.469480 4.112472 2.992039 2.115983 1.075990 15 H 4.111851 5.072043 4.231023 3.384354 2.130483 16 H 2.983533 4.225396 4.073060 2.703920 2.126808 11 12 13 14 15 11 H 0.000000 12 H 1.810352 0.000000 13 C 3.381185 2.704523 0.000000 14 H 2.438554 3.059668 2.110245 0.000000 15 H 4.258530 3.761517 1.074144 2.436090 0.000000 16 H 3.759249 2.550296 1.072685 3.057914 1.811817 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.077760 1.207563 0.253876 2 6 0 1.441559 0.002983 -0.305593 3 1 0 1.358554 2.130073 -0.219286 4 1 0 0.892274 1.274484 1.308267 5 6 0 1.068751 -1.208496 0.253240 6 1 0 1.804477 0.002304 -1.318526 7 1 0 1.361407 -2.128476 -0.218041 8 1 0 0.902511 -1.275279 1.311261 9 6 0 -1.067241 -1.209693 -0.253298 10 6 0 -1.441410 0.001326 0.305585 11 1 0 -1.358705 -2.129973 0.218131 12 1 0 -0.900890 -1.276386 -1.311303 13 6 0 -1.079418 1.206436 -0.253870 14 1 0 -1.804092 0.000080 1.318608 15 1 0 -1.361052 2.128556 0.219589 16 1 0 -0.894488 1.273900 -1.308338 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5608779 3.6523694 2.3254574 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17106 -11.17031 -11.16933 -11.16866 -11.15300 Alpha occ. eigenvalues -- -11.15298 -1.08927 -1.03966 -0.93967 -0.87964 Alpha occ. eigenvalues -- -0.75797 -0.74719 -0.65309 -0.63707 -0.60325 Alpha occ. eigenvalues -- -0.57904 -0.52962 -0.51275 -0.50407 -0.49602 Alpha occ. eigenvalues -- -0.47954 -0.30341 -0.29964 Alpha virt. eigenvalues -- 0.15678 0.16967 0.28183 0.28799 0.31327 Alpha virt. eigenvalues -- 0.31916 0.32718 0.32980 0.37695 0.38180 Alpha virt. eigenvalues -- 0.38744 0.38751 0.41741 0.53970 0.53993 Alpha virt. eigenvalues -- 0.58264 0.58664 0.87492 0.88050 0.88602 Alpha virt. eigenvalues -- 0.93203 0.98231 0.99713 1.06153 1.07139 Alpha virt. eigenvalues -- 1.07212 1.08304 1.11584 1.13275 1.18236 Alpha virt. eigenvalues -- 1.24222 1.30026 1.30354 1.31639 1.33903 Alpha virt. eigenvalues -- 1.34751 1.38105 1.40381 1.41062 1.43297 Alpha virt. eigenvalues -- 1.46203 1.51109 1.60761 1.64690 1.65723 Alpha virt. eigenvalues -- 1.75765 1.86134 1.97155 2.23171 2.26121 Alpha virt. eigenvalues -- 2.65876 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.302611 0.448086 0.390079 0.397632 -0.105840 -0.041042 2 C 0.448086 5.272033 -0.046352 -0.051787 0.434464 0.405832 3 H 0.390079 -0.046352 0.470333 -0.023550 0.003040 -0.002134 4 H 0.397632 -0.051787 -0.023550 0.468733 0.000540 0.002198 5 C -0.105840 0.434464 0.003040 0.000540 5.302218 -0.040648 6 H -0.041042 0.405832 -0.002134 0.002198 -0.040648 0.464037 7 H 0.003072 -0.045931 -0.000058 -0.000015 0.389421 -0.002129 8 H 0.000635 -0.051634 -0.000016 0.001812 0.396579 0.002186 9 C -0.016766 -0.036442 0.000118 0.000316 0.105960 0.000159 10 C -0.035132 -0.037991 0.000487 -0.003772 -0.036438 0.000025 11 H 0.000125 0.000514 0.000000 -0.000005 -0.006966 -0.000007 12 H 0.000320 -0.003575 -0.000005 0.000002 -0.011922 0.000257 13 C 0.086884 -0.035081 -0.005994 -0.011334 -0.016756 0.000102 14 H 0.000103 0.000026 -0.000007 0.000266 0.000158 0.000003 15 H -0.005996 0.000487 -0.000053 -0.000247 0.000118 -0.000007 16 H -0.011313 -0.003762 -0.000247 0.000510 0.000314 0.000265 7 8 9 10 11 12 1 C 0.003072 0.000635 -0.016766 -0.035132 0.000125 0.000320 2 C -0.045931 -0.051634 -0.036442 -0.037991 0.000514 -0.003575 3 H -0.000058 -0.000016 0.000118 0.000487 0.000000 -0.000005 4 H -0.000015 0.001812 0.000316 -0.003772 -0.000005 0.000002 5 C 0.389421 0.396579 0.105960 -0.036438 -0.006966 -0.011922 6 H -0.002129 0.002186 0.000159 0.000025 -0.000007 0.000257 7 H 0.471561 -0.023668 -0.006960 0.000514 -0.000032 -0.000228 8 H -0.023668 0.470470 -0.011924 -0.003577 -0.000229 0.000516 9 C -0.006960 -0.011924 5.302216 0.434473 0.389425 0.396577 10 C 0.000514 -0.003577 0.434473 5.272042 -0.045943 -0.051621 11 H -0.000032 -0.000229 0.389425 -0.045943 0.471564 -0.023663 12 H -0.000228 0.000516 0.396577 -0.051621 -0.023663 0.470443 13 C 0.000125 0.000319 -0.105812 0.448084 0.003071 0.000638 14 H -0.000007 0.000258 -0.040662 0.405836 -0.002130 0.002186 15 H 0.000000 -0.000005 0.003039 -0.046355 -0.000058 -0.000016 16 H -0.000005 0.000002 0.000538 -0.051770 -0.000015 0.001810 13 14 15 16 1 C 0.086884 0.000103 -0.005996 -0.011313 2 C -0.035081 0.000026 0.000487 -0.003762 3 H -0.005994 -0.000007 -0.000053 -0.000247 4 H -0.011334 0.000266 -0.000247 0.000510 5 C -0.016756 0.000158 0.000118 0.000314 6 H 0.000102 0.000003 -0.000007 0.000265 7 H 0.000125 -0.000007 0.000000 -0.000005 8 H 0.000319 0.000258 -0.000005 0.000002 9 C -0.105812 -0.040662 0.003039 0.000538 10 C 0.448084 0.405836 -0.046355 -0.051770 11 H 0.003071 -0.002130 -0.000058 -0.000015 12 H 0.000638 0.002186 -0.000016 0.001810 13 C 5.302575 -0.041044 0.390072 0.397621 14 H -0.041044 0.464047 -0.002135 0.002198 15 H 0.390072 -0.002135 0.470349 -0.023559 16 H 0.397621 0.002198 -0.023559 0.468711 Mulliken atomic charges: 1 1 C -0.413456 2 C -0.248889 3 H 0.214359 4 H 0.218702 5 C -0.414244 6 H 0.210901 7 H 0.214341 8 H 0.218276 9 C -0.414254 10 C -0.248864 11 H 0.214348 12 H 0.218282 13 C -0.413469 14 H 0.210903 15 H 0.214364 16 H 0.218700 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.019605 2 C -0.037987 5 C 0.018373 9 C 0.018376 10 C -0.037960 13 C 0.019594 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 595.5113 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0030 Z= 0.0001 Tot= 0.0030 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9620 YY= -35.6226 ZZ= -36.6023 XY= -0.0057 XZ= -1.9043 YZ= -0.0015 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2330 YY= 3.1064 ZZ= 2.1266 XY= -0.0057 XZ= -1.9043 YZ= -0.0015 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0027 YYY= 0.1856 ZZZ= -0.0003 XYY= 0.0000 XXY= -0.1879 XXZ= -0.0023 XZZ= -0.0014 YZZ= 0.0159 YYZ= -0.0003 XYZ= -0.0438 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -443.1883 YYYY= -307.7633 ZZZZ= -87.1043 XXXY= -0.0400 XXXZ= -13.5977 YYYX= -0.0128 YYYZ= -0.0080 ZZZX= -2.5969 ZZZY= -0.0032 XXYY= -116.5963 XXZZ= -78.9301 YYZZ= -68.7605 XXYZ= -0.0056 YYXZ= -4.1336 ZZXY= -0.0031 N-N= 2.275909912363D+02 E-N=-9.934523384180D+02 KE= 2.311128163906D+02 1|1|UNPC-CHWS-LAP89|FOpt|RHF|3-21G|C6H10|XT810|23-Oct-2012|0||# opt=mo dredundant hf/3-21g geom=connectivity||guess_ts_frozen_opt||0,1|C,-0.4 701298223,-0.7657938728,2.2358222781|C,-1.4437005119,-0.1992763066,1.4 436190728|H,-0.7283339992,-1.5267617333,2.948572397|H,0.425526148,-0.2 188515062,2.4578099774|C,-1.1470763053,0.7584609511,0.4877345538|H,-2. 4032789893,-0.6834741162,1.3935795337|H,-1.9316913141,1.1696615791,-0. 1200561042|H,-0.2987603605,1.4007976463,0.6265391215|C,-0.1580873346,- 0.5054015051,-1.0101293623|C,0.8234525824,-1.0809410471,-0.2200325405| H,0.1062616638,0.2483451957,-1.7285287099|H,-1.0441516123,-1.063228806 2,-1.2451071873|C,0.5314391503,-2.0398152785,0.7242167033|H,1.78240270 78,-0.5953631854,-0.1712069499|H,1.3112392727,-2.4461207708,1.34115486 52|H,-0.3259751455,-2.672076214,0.5987583112||Version=EM64W-G09RevC.01 |State=1-A|HF=-231.6149987|RMSD=5.709e-009|RMSF=3.455e-003|Dipole=0.00 03821,-0.000746,0.0008414|Quadrupole=0.7338646,0.016241,-0.7501057,1.5 195903,1.9529185,-2.6107761|PG=C01 [X(C6H10)]||@ IT WAS AN ACT OF DESPARATION. FOR SIX YEARS I HAD STRUGGLED WITH THE BLACKBODY THEORY. I KNEW THE PROBLEM WAS FUNDAMENTAL, AND I KNEW THE ANSWER. I HAD TO FIND A THEORETICAL EXPLANATION AT ANY COST, EXCEPT FOR THE INVIOLABLITY OF THE TWO LAWS OF THERMODYNAMICS. -- MAX PLANCK, 1931 Job cpu time: 0 days 0 hours 1 minutes 32.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 23 15:36:40 2012.